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 3pas_1_A DATA FIRST_RESID 2 DATA SEQUENCE RQRDDSKRIA FLEATVREVA DHGFSATSVG KIAKAAGLSP ATLYIYYEDK DATA SEQUENCE EQLLLATFYY VSDQVIDAAL DSFSRGKDLR EGLRRQWHTL FRIGLERPEL DATA SEQUENCE FRYHETFTHS AWXTPEIQAR NESRAANLLN AVDQGKQSGL IKPVPFPLLE DATA SEQUENCE TFXFRPIYHL VQRCLQGSFE GTDEHIELAF NXAWDAVADR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.310 176.300 0.017 0.000 0.893 2 R CA 0.000 56.118 56.100 0.031 0.000 0.921 2 R CB 0.000 30.314 30.300 0.023 0.000 0.687 3 Q N 0.967 120.773 119.800 0.009 0.000 2.124 3 Q HA -0.012 4.329 4.340 0.002 0.000 0.202 3 Q C 1.585 177.576 176.000 -0.014 0.000 0.977 3 Q CA 1.363 57.165 55.803 -0.003 0.000 0.850 3 Q CB -0.166 28.571 28.738 -0.002 0.000 0.901 3 Q HN 0.153 nan 8.270 nan 0.000 0.429 4 R N 1.015 121.514 120.500 -0.002 0.000 2.073 4 R HA -0.090 4.251 4.340 0.002 0.000 0.234 4 R C 1.747 178.033 176.300 -0.024 0.000 1.134 4 R CA 1.521 57.617 56.100 -0.006 0.000 0.952 4 R CB -0.842 29.471 30.300 0.021 0.000 0.850 4 R HN 0.492 nan 8.270 nan 0.000 0.433 5 D N 1.034 121.444 120.400 0.016 0.000 2.116 5 D HA -0.156 4.485 4.640 0.002 0.000 0.193 5 D C 1.450 177.637 176.300 -0.189 0.000 0.998 5 D CA 1.281 55.270 54.000 -0.019 0.000 0.836 5 D CB -0.307 40.583 40.800 0.151 0.000 0.951 5 D HN 0.154 nan 8.370 nan 0.000 0.449 6 D N -0.165 120.180 120.400 -0.092 0.000 2.144 6 D HA -0.113 4.528 4.640 0.002 0.000 0.199 6 D C 1.999 178.220 176.300 -0.131 0.000 0.984 6 D CA 0.797 54.740 54.000 -0.096 0.000 0.834 6 D CB -0.403 40.374 40.800 -0.038 0.000 0.955 6 D HN 0.028 nan 8.370 nan 0.000 0.465 7 S N -0.158 115.469 115.700 -0.121 0.000 2.368 7 S HA -0.153 4.318 4.470 0.002 0.000 0.225 7 S C 1.746 176.219 174.600 -0.211 0.000 1.030 7 S CA 1.162 59.284 58.200 -0.131 0.000 0.999 7 S CB 0.055 63.197 63.200 -0.096 0.000 0.844 7 S HN 0.144 nan 8.310 nan 0.000 0.459 8 K N 0.328 120.564 120.400 -0.273 0.000 2.057 8 K HA 0.009 4.330 4.320 0.002 0.000 0.206 8 K C 2.557 178.911 176.600 -0.410 0.000 1.050 8 K CA 1.102 57.148 56.287 -0.402 0.000 0.935 8 K CB -0.184 32.081 32.500 -0.392 0.000 0.715 8 K HN 0.294 nan 8.250 nan 0.000 0.439 9 R N 0.620 120.909 120.500 -0.351 0.000 2.083 9 R HA -0.111 4.231 4.340 0.002 0.000 0.237 9 R C 2.257 178.491 176.300 -0.111 0.000 1.137 9 R CA 1.268 57.319 56.100 -0.081 0.000 0.951 9 R CB -0.354 29.885 30.300 -0.102 0.000 0.851 9 R HN 0.132 nan 8.270 nan 0.000 0.434 10 I N 0.835 121.280 120.570 -0.209 0.000 2.264 10 I HA -0.231 3.940 4.170 0.002 0.000 0.248 10 I C 2.520 178.480 176.117 -0.263 0.000 1.111 10 I CA 1.353 62.486 61.300 -0.278 0.000 1.382 10 I CB -1.479 36.427 38.000 -0.158 0.000 1.060 10 I HN 0.175 nan 8.210 nan 0.000 0.418 11 A N 0.629 123.282 122.820 -0.279 0.000 1.908 11 A HA -0.210 4.111 4.320 0.002 0.000 0.218 11 A C 2.135 179.538 177.584 -0.302 0.000 1.181 11 A CA 1.554 53.398 52.037 -0.323 0.000 0.627 11 A CB -0.908 17.818 19.000 -0.455 0.000 0.818 11 A HN 0.300 nan 8.150 nan 0.000 0.445 12 F N -0.184 119.680 119.950 -0.144 0.000 2.163 12 F HA -0.000 4.528 4.527 0.002 0.000 0.297 12 F C 2.096 177.747 175.800 -0.248 0.000 1.094 12 F CA 0.930 58.839 58.000 -0.153 0.000 1.290 12 F CB -0.713 38.231 39.000 -0.094 0.000 1.017 12 F HN 0.074 nan 8.300 nan 0.000 0.483 13 L N -0.423 120.705 121.223 -0.159 0.000 2.017 13 L HA -0.184 4.157 4.340 0.002 0.000 0.208 13 L C 2.523 179.235 176.870 -0.263 0.000 1.073 13 L CA 1.295 55.922 54.840 -0.355 0.000 0.745 13 L CB -0.651 40.950 42.059 -0.764 0.000 0.894 13 L HN 0.038 nan 8.230 nan 0.000 0.432 14 E N 0.200 120.271 120.200 -0.215 0.000 2.106 14 E HA -0.188 4.163 4.350 0.002 0.000 0.192 14 E C 2.315 178.889 176.600 -0.045 0.000 0.984 14 E CA 1.324 57.682 56.400 -0.069 0.000 0.806 14 E CB -0.213 29.462 29.700 -0.042 0.000 0.750 14 E HN 0.475 nan 8.360 nan 0.000 0.458 15 A N 0.879 123.669 122.820 -0.050 0.000 1.908 15 A HA -0.174 4.147 4.320 0.002 0.000 0.218 15 A C 2.458 180.053 177.584 0.019 0.000 1.181 15 A CA 2.145 54.180 52.037 -0.004 0.000 0.627 15 A CB -0.891 18.120 19.000 0.019 0.000 0.818 15 A HN 0.238 nan 8.150 nan 0.000 0.445 16 T N -0.279 114.267 114.554 -0.012 0.000 2.708 16 T HA -0.116 4.235 4.350 0.002 0.000 0.266 16 T C 1.898 176.614 174.700 0.028 0.000 1.037 16 T CA 1.497 63.602 62.100 0.009 0.000 1.146 16 T CB -0.547 68.277 68.868 -0.073 0.000 0.865 16 T HN 0.156 nan 8.240 nan 0.000 0.435 17 V N 1.774 121.629 119.914 -0.098 0.000 2.250 17 V HA -0.275 3.846 4.120 0.002 0.000 0.250 17 V C 2.680 178.833 176.094 0.099 0.000 1.060 17 V CA 1.846 64.124 62.300 -0.037 0.000 1.030 17 V CB -0.586 31.210 31.823 -0.045 0.000 0.643 17 V HN 0.418 nan 8.190 nan 0.000 0.445 18 R N -0.555 119.977 120.500 0.055 0.000 2.066 18 R HA -0.125 4.216 4.340 0.002 0.000 0.232 18 R C 2.381 178.714 176.300 0.055 0.000 1.131 18 R CA 1.375 57.502 56.100 0.045 0.000 0.955 18 R CB -0.400 29.918 30.300 0.029 0.000 0.851 18 R HN 0.512 nan 8.270 nan 0.000 0.432 19 E N 0.501 120.760 120.200 0.098 0.000 2.051 19 E HA -0.136 4.215 4.350 0.002 0.000 0.192 19 E C 2.173 178.862 176.600 0.147 0.000 0.991 19 E CA 1.104 57.603 56.400 0.166 0.000 0.799 19 E CB -0.203 29.598 29.700 0.169 0.000 0.748 19 E HN 0.121 nan 8.360 nan 0.000 0.449 20 V N 1.387 121.382 119.914 0.136 0.000 2.453 20 V HA -0.172 3.949 4.120 0.002 0.000 0.247 20 V C 2.393 178.465 176.094 -0.036 0.000 1.048 20 V CA 1.549 63.871 62.300 0.036 0.000 1.049 20 V CB -0.732 31.121 31.823 0.051 0.000 0.672 20 V HN 0.227 nan 8.190 nan 0.000 0.457 21 A N -0.116 122.732 122.820 0.047 0.000 1.933 21 A HA -0.218 4.103 4.320 0.002 0.000 0.218 21 A C 1.936 179.473 177.584 -0.078 0.000 1.175 21 A CA 2.003 54.045 52.037 0.009 0.000 0.628 21 A CB -0.453 18.590 19.000 0.071 0.000 0.814 21 A HN 0.535 nan 8.150 nan 0.000 0.444 22 D N -1.613 118.688 120.400 -0.164 0.000 2.183 22 D HA -0.009 4.632 4.640 0.002 0.000 0.205 22 D C 1.216 177.227 176.300 -0.482 0.000 0.962 22 D CA 1.090 54.854 54.000 -0.394 0.000 0.849 22 D CB -0.118 40.299 40.800 -0.639 0.000 0.978 22 D HN 0.628 nan 8.370 nan 0.000 0.488 23 H N -1.310 117.758 119.070 -0.004 0.000 3.360 23 H HA 0.411 4.969 4.556 0.002 0.000 0.262 23 H C 1.172 176.488 175.328 -0.020 0.000 1.149 23 H CA 0.578 56.625 56.048 -0.002 0.000 1.181 23 H CB 1.228 31.001 29.762 0.017 0.000 1.564 23 H HN 0.092 nan 8.280 nan 0.000 0.565 24 G N 0.865 109.669 108.800 0.008 0.000 2.795 24 G HA2 -0.276 3.685 3.960 0.002 0.000 0.664 24 G HA3 -0.276 3.685 3.960 0.002 0.000 0.664 24 G C 0.226 175.104 174.900 -0.038 0.000 1.381 24 G CA -0.108 44.933 45.100 -0.099 0.000 0.853 24 G HN 0.085 nan 8.290 nan 0.000 0.545 25 F N 0.887 120.908 119.950 0.119 0.000 2.113 25 F HA -0.005 4.523 4.527 0.003 0.000 0.297 25 F C 3.126 179.012 175.800 0.143 0.000 1.103 25 F CA 2.173 60.266 58.000 0.154 0.000 1.248 25 F CB -0.814 38.322 39.000 0.227 0.000 0.999 25 F HN 0.434 nan 8.300 nan 0.000 0.475 26 S N -0.040 115.844 115.700 0.307 0.000 2.368 26 S HA -0.172 4.300 4.470 0.002 0.000 0.225 26 S C 2.239 176.925 174.600 0.142 0.000 1.030 26 S CA 1.160 59.478 58.200 0.197 0.000 0.999 26 S CB -0.745 62.533 63.200 0.131 0.000 0.844 26 S HN 0.345 nan 8.310 nan 0.000 0.459 27 A N 0.627 123.520 122.820 0.121 0.000 2.167 27 A HA 0.122 4.444 4.320 0.002 0.000 0.214 27 A C 1.034 178.657 177.584 0.065 0.000 1.151 27 A CA 0.589 52.668 52.037 0.070 0.000 0.735 27 A CB -0.221 18.807 19.000 0.046 0.000 0.802 27 A HN 0.358 nan 8.150 nan 0.000 0.467 28 T N 1.845 116.472 114.554 0.122 0.000 2.762 28 T HA 0.427 4.778 4.350 0.002 0.000 0.303 28 T C 0.298 175.069 174.700 0.117 0.000 0.977 28 T CA 0.168 62.340 62.100 0.121 0.000 0.961 28 T CB 0.680 69.649 68.868 0.169 0.000 0.944 28 T HN 0.452 nan 8.240 nan 0.000 0.481 29 S N 2.458 118.204 115.700 0.077 0.000 2.722 29 S HA 0.445 4.916 4.470 0.002 0.000 0.292 29 S C 1.561 176.188 174.600 0.045 0.000 1.135 29 S CA -0.927 57.314 58.200 0.068 0.000 1.003 29 S CB 1.045 64.277 63.200 0.053 0.000 1.067 29 S HN 0.236 nan 8.310 nan 0.000 0.546 30 V N 2.001 121.933 119.914 0.030 0.000 2.278 30 V HA -0.182 3.939 4.120 0.002 0.000 0.251 30 V C 2.757 178.828 176.094 -0.038 0.000 1.062 30 V CA 2.673 64.951 62.300 -0.036 0.000 1.038 30 V CB -1.737 30.059 31.823 -0.046 0.000 0.646 30 V HN 1.087 nan 8.190 nan 0.000 0.447 31 G N -0.729 108.071 108.800 -0.001 0.000 2.476 31 G HA2 -0.297 3.664 3.960 0.002 0.000 0.218 31 G HA3 -0.297 3.664 3.960 0.002 0.000 0.218 31 G C 1.669 176.582 174.900 0.022 0.000 1.164 31 G CA 1.145 46.250 45.100 0.010 0.000 0.768 31 G HN 0.497 nan 8.290 nan 0.000 0.560 32 K N -0.268 120.148 120.400 0.026 0.000 2.097 32 K HA 0.119 4.440 4.320 0.002 0.000 0.205 32 K C 2.478 179.110 176.600 0.052 0.000 1.050 32 K CA 0.685 56.991 56.287 0.032 0.000 0.938 32 K CB -0.177 32.337 32.500 0.024 0.000 0.718 32 K HN 0.336 nan 8.250 nan 0.000 0.442 33 I N 0.974 121.578 120.570 0.056 0.000 2.179 33 I HA -0.279 3.892 4.170 0.002 0.000 0.242 33 I C 2.508 178.705 176.117 0.133 0.000 1.088 33 I CA 1.114 62.464 61.300 0.082 0.000 1.357 33 I CB -0.410 37.623 38.000 0.055 0.000 1.051 33 I HN 0.140 nan 8.210 nan 0.000 0.409 34 A N 0.851 123.748 122.820 0.129 0.000 1.883 34 A HA -0.292 4.029 4.320 0.002 0.000 0.217 34 A C 2.415 180.078 177.584 0.133 0.000 1.186 34 A CA 2.172 54.343 52.037 0.224 0.000 0.624 34 A CB -0.610 18.462 19.000 0.121 0.000 0.822 34 A HN 0.397 nan 8.150 nan 0.000 0.444 35 K N -0.355 120.090 120.400 0.075 0.000 2.057 35 K HA -0.061 4.261 4.320 0.002 0.000 0.206 35 K C 2.131 178.751 176.600 0.032 0.000 1.050 35 K CA 1.233 57.547 56.287 0.045 0.000 0.935 35 K CB -0.359 32.161 32.500 0.034 0.000 0.715 35 K HN 0.341 nan 8.250 nan 0.000 0.439 36 A N 0.996 123.840 122.820 0.040 0.000 1.972 36 A HA -0.084 4.237 4.320 0.002 0.000 0.219 36 A C 2.223 179.802 177.584 -0.008 0.000 1.169 36 A CA 1.819 53.872 52.037 0.027 0.000 0.635 36 A CB -0.612 18.416 19.000 0.046 0.000 0.810 36 A HN 0.496 nan 8.150 nan 0.000 0.446 37 A N -1.884 120.923 122.820 -0.022 0.000 2.167 37 A HA 0.393 4.715 4.320 0.002 0.000 0.214 37 A C 1.830 179.323 177.584 -0.152 0.000 1.151 37 A CA 1.270 53.226 52.037 -0.135 0.000 0.735 37 A CB -0.865 17.965 19.000 -0.282 0.000 0.802 37 A HN 1.931 nan 8.150 nan 0.000 0.467 38 G N -1.425 107.333 108.800 -0.070 0.000 2.160 38 G HA2 -0.186 3.775 3.960 0.002 0.000 0.244 38 G HA3 -0.186 3.775 3.960 0.002 0.000 0.244 38 G C -0.116 174.756 174.900 -0.047 0.000 1.022 38 G CA 0.538 45.606 45.100 -0.052 0.000 0.741 38 G HN 0.517 nan 8.290 nan 0.000 0.508 39 L N -0.181 121.033 121.223 -0.015 0.000 2.303 39 L HA 0.787 5.128 4.340 0.002 0.000 0.256 39 L C 0.845 177.802 176.870 0.146 0.000 1.034 39 L CA -0.670 54.201 54.840 0.052 0.000 0.832 39 L CB 2.074 44.127 42.059 -0.011 0.000 1.403 39 L HN 0.340 nan 8.230 nan 0.000 0.419 40 S N -0.842 114.953 115.700 0.158 0.000 2.672 40 S HA 0.444 4.915 4.470 0.002 0.000 0.276 40 S C -2.188 172.468 174.600 0.092 0.000 1.207 40 S CA -1.191 57.076 58.200 0.111 0.000 1.002 40 S CB 1.441 64.692 63.200 0.086 0.000 0.998 40 S HN 0.387 nan 8.310 nan 0.000 0.542 41 P HA 0.015 nan 4.420 nan 0.000 0.218 41 P C 1.511 178.708 177.300 -0.173 0.000 1.149 41 P CA 1.619 64.614 63.100 -0.175 0.000 0.817 41 P CB -0.321 31.302 31.700 -0.128 0.000 0.785 42 A N -0.533 122.310 122.820 0.038 0.000 1.908 42 A HA -0.191 4.130 4.320 0.002 0.000 0.218 42 A C 2.251 179.885 177.584 0.084 0.000 1.181 42 A CA 2.460 54.569 52.037 0.121 0.000 0.627 42 A CB -1.907 17.156 19.000 0.105 0.000 0.818 42 A HN 0.168 nan 8.150 nan 0.000 0.445 43 T N 0.067 114.684 114.554 0.105 0.000 2.746 43 T HA -0.111 4.240 4.350 0.002 0.000 0.267 43 T C 1.848 176.660 174.700 0.185 0.000 1.039 43 T CA 1.295 63.517 62.100 0.203 0.000 1.142 43 T CB -0.401 68.662 68.868 0.326 0.000 0.866 43 T HN 0.398 nan 8.240 nan 0.000 0.444 44 L N -0.030 121.128 121.223 -0.109 0.000 1.990 44 L HA -0.189 4.152 4.340 0.002 0.000 0.213 44 L C 2.181 178.874 176.870 -0.295 0.000 1.072 44 L CA 1.744 56.158 54.840 -0.710 0.000 0.755 44 L CB -0.404 41.112 42.059 -0.904 0.000 0.889 44 L HN 0.254 nan 8.230 nan 0.000 0.432 45 Y N -0.323 119.922 120.300 -0.091 0.000 2.497 45 Y HA -0.163 4.388 4.550 0.002 0.000 0.292 45 Y C 2.276 178.100 175.900 -0.127 0.000 1.137 45 Y CA 0.820 58.875 58.100 -0.074 0.000 1.285 45 Y CB -0.679 37.751 38.460 -0.050 0.000 0.991 45 Y HN 0.226 nan 8.280 nan 0.000 0.556 46 I N -1.619 118.909 120.570 -0.069 0.000 2.286 46 I HA -0.335 3.836 4.170 0.002 0.000 0.248 46 I C 1.362 177.183 176.117 -0.494 0.000 1.115 46 I CA 1.644 62.747 61.300 -0.327 0.000 1.392 46 I CB -0.273 37.395 38.000 -0.553 0.000 1.065 46 I HN 0.161 nan 8.210 nan 0.000 0.418 47 Y N -1.580 118.629 120.300 -0.152 0.000 2.524 47 Y HA 0.171 4.721 4.550 0.002 0.000 0.270 47 Y C -0.191 175.226 175.900 -0.804 0.000 1.094 47 Y CA -0.244 57.592 58.100 -0.439 0.000 1.276 47 Y CB 0.237 38.434 38.460 -0.438 0.000 1.130 47 Y HN -0.053 nan 8.280 nan 0.000 0.536 48 Y N -0.467 119.865 120.300 0.053 0.000 2.386 48 Y HA 0.293 4.844 4.550 0.002 0.000 0.334 48 Y C 1.018 176.969 175.900 0.086 0.000 1.002 48 Y CA -1.779 56.340 58.100 0.032 0.000 1.068 48 Y CB 1.602 40.034 38.460 -0.047 0.000 1.203 48 Y HN -0.225 nan 8.280 nan 0.000 0.443 49 E N 1.718 122.033 120.200 0.192 0.000 2.085 49 E HA -0.137 4.214 4.350 0.002 0.000 0.194 49 E C -0.283 176.438 176.600 0.202 0.000 0.994 49 E CA 2.301 58.785 56.400 0.140 0.000 0.801 49 E CB 0.208 29.955 29.700 0.078 0.000 0.743 49 E HN 0.811 nan 8.360 nan 0.000 0.453 50 D N -3.400 117.125 120.400 0.210 0.000 2.713 50 D HA 0.088 4.729 4.640 0.002 0.000 0.306 50 D C 0.270 176.634 176.300 0.107 0.000 1.299 50 D CA -0.529 53.590 54.000 0.200 0.000 0.823 50 D CB 0.102 40.968 40.800 0.110 0.000 1.353 50 D HN -0.043 nan 8.370 nan 0.000 0.447 51 K N -0.095 120.349 120.400 0.074 0.000 2.009 51 K HA -0.266 4.055 4.320 0.002 0.000 0.210 51 K C 1.661 178.171 176.600 -0.150 0.000 1.049 51 K CA 2.033 58.306 56.287 -0.022 0.000 0.929 51 K CB -0.103 32.411 32.500 0.022 0.000 0.714 51 K HN 0.558 nan 8.250 nan 0.000 0.440 52 E N -0.103 119.991 120.200 -0.176 0.000 2.086 52 E HA -0.276 4.075 4.350 0.002 0.000 0.200 52 E C 2.067 178.516 176.600 -0.252 0.000 1.012 52 E CA 1.588 57.750 56.400 -0.397 0.000 0.812 52 E CB 0.055 29.695 29.700 -0.100 0.000 0.743 52 E HN 0.333 nan 8.360 nan 0.000 0.453 53 Q N 0.111 119.873 119.800 -0.062 0.000 2.119 53 Q HA -0.127 4.215 4.340 0.002 0.000 0.201 53 Q C 2.241 178.247 176.000 0.009 0.000 0.972 53 Q CA 0.765 56.589 55.803 0.034 0.000 0.847 53 Q CB -0.401 28.418 28.738 0.134 0.000 0.903 53 Q HN 0.333 nan 8.270 nan 0.000 0.433 54 L N 0.199 121.363 121.223 -0.099 0.000 2.109 54 L HA -0.053 4.288 4.340 0.002 0.000 0.207 54 L C 2.002 178.738 176.870 -0.223 0.000 1.086 54 L CA 1.279 55.913 54.840 -0.344 0.000 0.760 54 L CB -0.579 41.197 42.059 -0.472 0.000 0.910 54 L HN 0.118 nan 8.230 nan 0.000 0.437 55 L N -1.207 119.920 121.223 -0.160 0.000 2.046 55 L HA -0.213 4.128 4.340 0.002 0.000 0.208 55 L C 2.472 179.364 176.870 0.037 0.000 1.077 55 L CA 1.069 55.905 54.840 -0.006 0.000 0.747 55 L CB -0.718 41.178 42.059 -0.271 0.000 0.896 55 L HN 0.353 nan 8.230 nan 0.000 0.432 56 L N 0.171 121.353 121.223 -0.070 0.000 2.056 56 L HA -0.078 4.263 4.340 0.002 0.000 0.207 56 L C 2.656 179.457 176.870 -0.116 0.000 1.078 56 L CA 1.920 56.681 54.840 -0.132 0.000 0.749 56 L CB -0.720 41.319 42.059 -0.034 0.000 0.901 56 L HN 0.121 nan 8.230 nan 0.000 0.433 57 A N -1.473 121.365 122.820 0.029 0.000 1.908 57 A HA -0.224 4.097 4.320 0.002 0.000 0.218 57 A C 2.262 179.878 177.584 0.053 0.000 1.181 57 A CA 2.394 54.513 52.037 0.137 0.000 0.627 57 A CB -1.235 17.881 19.000 0.193 0.000 0.818 57 A HN 0.520 nan 8.150 nan 0.000 0.445 58 T N -0.999 113.506 114.554 -0.081 0.000 2.777 58 T HA -0.103 4.248 4.350 0.002 0.000 0.266 58 T C 1.595 176.215 174.700 -0.134 0.000 1.040 58 T CA 1.438 63.437 62.100 -0.167 0.000 1.141 58 T CB -0.377 68.267 68.868 -0.373 0.000 0.868 58 T HN 0.470 nan 8.240 nan 0.000 0.444 59 F N 1.113 120.917 119.950 -0.243 0.000 2.126 59 F HA -0.149 4.379 4.527 0.001 0.000 0.299 59 F C 1.892 177.576 175.800 -0.193 0.000 1.096 59 F CA 1.115 58.921 58.000 -0.323 0.000 1.255 59 F CB -0.454 37.810 39.000 -1.228 0.000 0.997 59 F HN 0.143 nan 8.300 nan 0.000 0.479 60 Y N -1.328 118.930 120.300 -0.069 0.000 2.242 60 Y HA -0.192 4.359 4.550 0.002 0.000 0.291 60 Y C 2.340 178.205 175.900 -0.059 0.000 1.137 60 Y CA 1.287 59.331 58.100 -0.093 0.000 1.181 60 Y CB -1.660 36.820 38.460 0.034 0.000 0.989 60 Y HN 0.265 nan 8.280 nan 0.000 0.527 61 Y N 0.143 120.453 120.300 0.015 0.000 2.128 61 Y HA -0.242 4.309 4.550 0.001 0.000 0.284 61 Y C 2.306 178.158 175.900 -0.080 0.000 1.154 61 Y CA 1.642 59.723 58.100 -0.032 0.000 1.149 61 Y CB -0.673 37.755 38.460 -0.054 0.000 0.976 61 Y HN -0.102 nan 8.280 nan 0.000 0.505 62 V N -0.567 119.259 119.914 -0.146 0.000 2.307 62 V HA -0.293 3.828 4.120 0.002 0.000 0.245 62 V C 2.429 178.390 176.094 -0.223 0.000 1.045 62 V CA 2.135 64.305 62.300 -0.217 0.000 1.024 62 V CB -0.979 30.814 31.823 -0.051 0.000 0.651 62 V HN 0.427 nan 8.190 nan 0.000 0.449 63 S N 0.079 115.606 115.700 -0.290 0.000 2.356 63 S HA -0.223 4.248 4.470 0.002 0.000 0.223 63 S C 1.740 176.242 174.600 -0.163 0.000 1.032 63 S CA 1.702 59.738 58.200 -0.275 0.000 1.005 63 S CB -0.461 62.494 63.200 -0.408 0.000 0.867 63 S HN 0.618 nan 8.310 nan 0.000 0.449 64 D N 1.338 121.665 120.400 -0.122 0.000 2.117 64 D HA -0.087 4.554 4.640 0.002 0.000 0.197 64 D C 2.180 178.413 176.300 -0.113 0.000 0.987 64 D CA 0.922 54.869 54.000 -0.088 0.000 0.829 64 D CB -0.424 40.347 40.800 -0.048 0.000 0.961 64 D HN 0.450 nan 8.370 nan 0.000 0.460 65 Q N 0.158 119.845 119.800 -0.188 0.000 2.061 65 Q HA -0.115 4.227 4.340 0.002 0.000 0.204 65 Q C 2.368 178.305 176.000 -0.104 0.000 0.984 65 Q CA 1.053 56.745 55.803 -0.186 0.000 0.846 65 Q CB 0.016 28.567 28.738 -0.312 0.000 0.902 65 Q HN 0.171 nan 8.270 nan 0.000 0.421 66 V N 0.823 120.678 119.914 -0.099 0.000 2.270 66 V HA -0.251 3.870 4.120 0.002 0.000 0.245 66 V C 2.161 178.235 176.094 -0.033 0.000 1.043 66 V CA 1.561 63.837 62.300 -0.041 0.000 1.014 66 V CB -0.452 31.347 31.823 -0.040 0.000 0.645 66 V HN 0.335 nan 8.190 nan 0.000 0.447 67 I N 0.293 120.825 120.570 -0.064 0.000 2.226 67 I HA -0.239 3.932 4.170 0.002 0.000 0.245 67 I C 2.268 178.378 176.117 -0.010 0.000 1.100 67 I CA 1.624 62.898 61.300 -0.043 0.000 1.374 67 I CB -0.509 37.456 38.000 -0.059 0.000 1.057 67 I HN 0.317 nan 8.210 nan 0.000 0.413 68 D N 1.053 121.442 120.400 -0.018 0.000 2.117 68 D HA -0.147 4.494 4.640 0.002 0.000 0.197 68 D C 2.253 178.567 176.300 0.024 0.000 0.987 68 D CA 1.588 55.589 54.000 0.001 0.000 0.829 68 D CB -0.214 40.578 40.800 -0.014 0.000 0.961 68 D HN 0.352 nan 8.370 nan 0.000 0.460 69 A N 0.938 123.771 122.820 0.020 0.000 1.898 69 A HA 0.006 4.327 4.320 0.002 0.000 0.216 69 A C 2.307 179.939 177.584 0.081 0.000 1.181 69 A CA 2.124 54.187 52.037 0.043 0.000 0.620 69 A CB -0.814 18.206 19.000 0.033 0.000 0.819 69 A HN 0.221 nan 8.150 nan 0.000 0.442 70 A N -0.530 122.342 122.820 0.087 0.000 1.883 70 A HA -0.081 4.240 4.320 0.002 0.000 0.217 70 A C 2.001 179.687 177.584 0.169 0.000 1.186 70 A CA 1.884 54.003 52.037 0.135 0.000 0.624 70 A CB -0.585 18.486 19.000 0.118 0.000 0.822 70 A HN 0.405 nan 8.150 nan 0.000 0.444 71 L N -0.125 121.172 121.223 0.124 0.000 2.156 71 L HA -0.085 4.257 4.340 0.002 0.000 0.208 71 L C 2.058 179.043 176.870 0.192 0.000 1.095 71 L CA 2.075 57.013 54.840 0.164 0.000 0.770 71 L CB -0.802 41.311 42.059 0.089 0.000 0.914 71 L HN 0.541 nan 8.230 nan 0.000 0.439 72 D N -1.421 119.055 120.400 0.126 0.000 2.097 72 D HA -0.210 4.431 4.640 0.002 0.000 0.195 72 D C 2.435 178.801 176.300 0.111 0.000 0.989 72 D CA 1.531 55.590 54.000 0.100 0.000 0.827 72 D CB 0.093 40.932 40.800 0.066 0.000 0.966 72 D HN 0.166 nan 8.370 nan 0.000 0.456 73 S N -1.562 114.217 115.700 0.131 0.000 2.355 73 S HA -0.156 4.315 4.470 0.002 0.000 0.222 73 S C 1.891 176.579 174.600 0.148 0.000 1.031 73 S CA 0.927 59.200 58.200 0.122 0.000 0.993 73 S CB -0.809 62.473 63.200 0.138 0.000 0.859 73 S HN 0.401 nan 8.310 nan 0.000 0.453 74 F N 2.957 122.950 119.950 0.072 0.000 2.120 74 F HA -0.139 4.389 4.527 0.002 0.000 0.300 74 F C 2.573 178.407 175.800 0.056 0.000 1.095 74 F CA 1.997 60.045 58.000 0.079 0.000 1.249 74 F CB -0.771 38.297 39.000 0.113 0.000 0.995 74 F HN 0.397 nan 8.300 nan 0.000 0.480 75 S N 0.029 115.797 115.700 0.112 0.000 2.469 75 S HA -0.169 4.302 4.470 0.002 0.000 0.238 75 S C 1.896 176.450 174.600 -0.077 0.000 0.998 75 S CA 0.903 59.109 58.200 0.010 0.000 0.957 75 S CB -0.665 62.590 63.200 0.092 0.000 0.764 75 S HN 0.553 nan 8.310 nan 0.000 0.514 76 R N 1.096 121.553 120.500 -0.071 0.000 2.275 76 R HA 0.226 4.567 4.340 0.002 0.000 0.199 76 R C 1.176 177.402 176.300 -0.123 0.000 0.989 76 R CA 0.380 56.435 56.100 -0.075 0.000 1.016 76 R CB -0.217 30.058 30.300 -0.041 0.000 0.918 76 R HN 0.468 nan 8.270 nan 0.000 0.473 77 G N 0.418 109.096 108.800 -0.204 0.000 2.390 77 G HA2 0.284 4.245 3.960 0.002 0.000 0.270 77 G HA3 0.284 4.245 3.960 0.002 0.000 0.270 77 G C 0.780 175.556 174.900 -0.206 0.000 1.211 77 G CA -0.235 44.731 45.100 -0.223 0.000 0.842 77 G HN 0.241 nan 8.290 nan 0.000 0.519 78 K N 0.561 120.873 120.400 -0.148 0.000 2.366 78 K HA 0.176 4.498 4.320 0.002 0.000 0.198 78 K C 0.807 177.344 176.600 -0.104 0.000 1.044 78 K CA 1.723 57.944 56.287 -0.110 0.000 0.973 78 K CB -0.539 31.911 32.500 -0.083 0.000 0.767 78 K HN 0.914 nan 8.250 nan 0.000 0.475 79 D N -4.005 116.317 120.400 -0.130 0.000 2.626 79 D HA 0.311 4.952 4.640 0.002 0.000 0.278 79 D C 0.544 176.777 176.300 -0.112 0.000 1.211 79 D CA -0.661 53.284 54.000 -0.092 0.000 0.903 79 D CB 0.455 41.216 40.800 -0.065 0.000 1.408 79 D HN -0.147 nan 8.370 nan 0.000 0.454 80 L N 0.520 121.742 121.223 -0.003 0.000 2.012 80 L HA 0.009 4.351 4.340 0.002 0.000 0.210 80 L C 2.299 179.215 176.870 0.077 0.000 1.073 80 L CA 1.909 56.821 54.840 0.120 0.000 0.748 80 L CB -0.669 41.563 42.059 0.287 0.000 0.891 80 L HN 0.675 nan 8.230 nan 0.000 0.431 81 R N -0.774 119.630 120.500 -0.160 0.000 2.091 81 R HA -0.244 4.097 4.340 0.002 0.000 0.238 81 R C 2.268 178.425 176.300 -0.239 0.000 1.136 81 R CA 1.797 57.604 56.100 -0.488 0.000 0.959 81 R CB -0.219 29.390 30.300 -1.151 0.000 0.856 81 R HN 0.472 nan 8.270 nan 0.000 0.437 82 E N -0.422 119.639 120.200 -0.232 0.000 2.106 82 E HA -0.077 4.274 4.350 0.002 0.000 0.192 82 E C 1.748 178.225 176.600 -0.205 0.000 0.984 82 E CA 1.666 57.931 56.400 -0.225 0.000 0.806 82 E CB -0.545 29.040 29.700 -0.192 0.000 0.750 82 E HN 0.458 nan 8.360 nan 0.000 0.458 83 G N 0.819 109.478 108.800 -0.235 0.000 2.446 83 G HA2 -0.246 3.715 3.960 0.002 0.000 0.217 83 G HA3 -0.246 3.715 3.960 0.002 0.000 0.217 83 G C 1.601 176.592 174.900 0.150 0.000 1.168 83 G CA 1.008 45.900 45.100 -0.346 0.000 0.771 83 G HN 0.316 nan 8.290 nan 0.000 0.551 84 L N -0.306 121.107 121.223 0.317 0.000 2.141 84 L HA -0.001 4.340 4.340 0.002 0.000 0.209 84 L C 2.941 179.860 176.870 0.082 0.000 1.094 84 L CA 1.021 56.133 54.840 0.453 0.000 0.763 84 L CB -0.331 42.094 42.059 0.609 0.000 0.908 84 L HN 0.195 nan 8.230 nan 0.000 0.437 85 R N 0.332 120.550 120.500 -0.470 0.000 2.066 85 R HA -0.146 4.195 4.340 0.002 0.000 0.232 85 R C 2.491 178.655 176.300 -0.227 0.000 1.131 85 R CA 1.347 56.785 56.100 -1.104 0.000 0.955 85 R CB -0.018 29.674 30.300 -1.014 0.000 0.851 85 R HN 0.231 nan 8.270 nan 0.000 0.432 86 R N 0.312 120.762 120.500 -0.083 0.000 2.073 86 R HA -0.195 4.146 4.340 0.002 0.000 0.234 86 R C 2.480 178.892 176.300 0.187 0.000 1.134 86 R CA 2.108 58.237 56.100 0.048 0.000 0.952 86 R CB -0.237 30.063 30.300 0.001 0.000 0.850 86 R HN 0.478 nan 8.270 nan 0.000 0.433 87 Q N -0.030 119.919 119.800 0.248 0.000 2.224 87 Q HA -0.180 4.162 4.340 0.002 0.000 0.203 87 Q C 1.841 178.055 176.000 0.357 0.000 0.970 87 Q CA 1.030 57.018 55.803 0.308 0.000 0.865 87 Q CB -0.467 28.491 28.738 0.368 0.000 0.922 87 Q HN 0.469 nan 8.270 nan 0.000 0.445 88 W N 1.806 123.203 121.300 0.161 0.000 2.354 88 W HA -0.189 4.472 4.660 0.002 0.000 0.315 88 W C 1.582 178.218 176.519 0.195 0.000 1.206 88 W CA 1.880 59.342 57.345 0.194 0.000 1.290 88 W CB -0.552 29.012 29.460 0.173 0.000 1.152 88 W HN 0.333 nan 8.180 nan 0.000 0.489 89 H N -0.068 119.263 119.070 0.435 0.000 2.352 89 H HA -0.140 4.417 4.556 0.002 0.000 0.299 89 H C 2.124 177.567 175.328 0.193 0.000 1.097 89 H CA 2.524 58.739 56.048 0.279 0.000 1.311 89 H CB -0.652 29.207 29.762 0.162 0.000 1.377 89 H HN 0.111 nan 8.280 nan 0.000 0.504 90 T N 1.332 116.054 114.554 0.281 0.000 2.708 90 T HA -0.090 4.261 4.350 0.002 0.000 0.266 90 T C 2.463 177.263 174.700 0.166 0.000 1.037 90 T CA 0.763 62.976 62.100 0.188 0.000 1.146 90 T CB -0.313 68.653 68.868 0.163 0.000 0.865 90 T HN 0.173 nan 8.240 nan 0.000 0.435 91 L N -0.415 120.916 121.223 0.180 0.000 2.046 91 L HA -0.025 4.316 4.340 0.002 0.000 0.208 91 L C 2.279 179.237 176.870 0.148 0.000 1.077 91 L CA 1.181 56.133 54.840 0.188 0.000 0.747 91 L CB -0.504 41.653 42.059 0.165 0.000 0.896 91 L HN 0.174 nan 8.230 nan 0.000 0.432 92 F N 1.150 121.068 119.950 -0.054 0.000 2.134 92 F HA -0.253 4.275 4.527 0.002 0.000 0.299 92 F C 2.816 178.560 175.800 -0.093 0.000 1.097 92 F CA 1.940 59.877 58.000 -0.103 0.000 1.264 92 F CB -0.179 38.731 39.000 -0.149 0.000 1.001 92 F HN 0.041 nan 8.300 nan 0.000 0.479 93 R N 0.229 120.846 120.500 0.195 0.000 2.090 93 R HA -0.089 4.253 4.340 0.002 0.000 0.228 93 R C 2.038 178.317 176.300 -0.034 0.000 1.110 93 R CA 1.993 58.148 56.100 0.093 0.000 0.973 93 R CB -1.091 29.266 30.300 0.094 0.000 0.869 93 R HN 0.333 nan 8.270 nan 0.000 0.440 94 I N 1.389 121.926 120.570 -0.056 0.000 2.179 94 I HA -0.143 4.029 4.170 0.002 0.000 0.242 94 I C 2.584 178.436 176.117 -0.443 0.000 1.088 94 I CA 1.627 62.840 61.300 -0.143 0.000 1.357 94 I CB -0.697 37.291 38.000 -0.020 0.000 1.051 94 I HN 0.533 nan 8.210 nan 0.000 0.409 95 G N 0.917 109.221 108.800 -0.827 0.000 2.418 95 G HA2 -0.192 3.769 3.960 0.002 0.000 0.217 95 G HA3 -0.192 3.769 3.960 0.002 0.000 0.217 95 G C 1.696 176.198 174.900 -0.662 0.000 1.158 95 G CA 0.520 44.739 45.100 -1.469 0.000 0.771 95 G HN 0.282 nan 8.290 nan 0.000 0.545 96 L N -0.298 120.714 121.223 -0.351 0.000 2.156 96 L HA 0.062 4.404 4.340 0.002 0.000 0.208 96 L C 2.718 179.503 176.870 -0.140 0.000 1.095 96 L CA 0.968 55.709 54.840 -0.165 0.000 0.770 96 L CB -0.157 41.900 42.059 -0.003 0.000 0.914 96 L HN 0.286 nan 8.230 nan 0.000 0.439 97 E N -0.366 119.745 120.200 -0.147 0.000 2.251 97 E HA 0.082 4.433 4.350 0.002 0.000 0.194 97 E C 0.583 177.115 176.600 -0.113 0.000 0.964 97 E CA 0.189 56.528 56.400 -0.102 0.000 0.868 97 E CB 0.516 30.174 29.700 -0.069 0.000 0.828 97 E HN 0.282 nan 8.360 nan 0.000 0.481 98 R N 1.192 121.592 120.500 -0.167 0.000 2.782 98 R HA 0.157 4.498 4.340 0.002 0.000 0.293 98 R C -2.162 174.026 176.300 -0.187 0.000 1.333 98 R CA -1.046 54.975 56.100 -0.132 0.000 1.479 98 R CB 0.921 31.168 30.300 -0.089 0.000 1.306 98 R HN 0.056 nan 8.270 nan 0.000 0.654 99 P HA -0.233 nan 4.420 nan 0.000 0.219 99 P C 1.124 178.409 177.300 -0.025 0.000 1.146 99 P CA 1.313 64.283 63.100 -0.217 0.000 0.808 99 P CB 0.309 31.903 31.700 -0.178 0.000 0.779 100 E N 0.964 121.166 120.200 0.004 0.000 2.160 100 E HA -0.168 4.183 4.350 0.002 0.000 0.195 100 E C 2.103 178.809 176.600 0.175 0.000 0.991 100 E CA 1.010 57.459 56.400 0.081 0.000 0.810 100 E CB -1.361 28.370 29.700 0.052 0.000 0.742 100 E HN 0.306 nan 8.360 nan 0.000 0.466 101 L N -0.488 120.827 121.223 0.154 0.000 2.027 101 L HA -0.122 4.219 4.340 0.002 0.000 0.206 101 L C 2.716 179.836 176.870 0.417 0.000 1.074 101 L CA 1.202 56.181 54.840 0.232 0.000 0.745 101 L CB -0.555 41.592 42.059 0.147 0.000 0.898 101 L HN -0.024 nan 8.230 nan 0.000 0.433 102 F N 0.435 120.458 119.950 0.122 0.000 2.095 102 F HA -0.212 4.316 4.527 0.002 0.000 0.298 102 F C 2.852 178.847 175.800 0.326 0.000 1.104 102 F CA 1.433 59.555 58.000 0.204 0.000 1.232 102 F CB -0.727 38.338 39.000 0.107 0.000 0.987 102 F HN -0.030 nan 8.300 nan 0.000 0.475 103 R N -1.237 119.521 120.500 0.431 0.000 2.075 103 R HA -0.219 4.122 4.340 0.002 0.000 0.232 103 R C 2.309 178.769 176.300 0.266 0.000 1.126 103 R CA 1.325 57.613 56.100 0.313 0.000 0.963 103 R CB -0.781 29.627 30.300 0.179 0.000 0.858 103 R HN 0.300 nan 8.270 nan 0.000 0.435 104 Y N 0.368 120.795 120.300 0.211 0.000 2.128 104 Y HA -0.338 4.213 4.550 0.001 0.000 0.284 104 Y C 2.501 178.614 175.900 0.355 0.000 1.154 104 Y CA 2.300 60.531 58.100 0.217 0.000 1.149 104 Y CB -0.366 38.209 38.460 0.191 0.000 0.976 104 Y HN 0.259 nan 8.280 nan 0.000 0.505 105 H N -0.133 119.181 119.070 0.407 0.000 2.321 105 H HA -0.185 4.372 4.556 0.002 0.000 0.300 105 H C 2.068 177.616 175.328 0.366 0.000 1.087 105 H CA 1.984 58.285 56.048 0.421 0.000 1.319 105 H CB -0.067 29.825 29.762 0.217 0.000 1.379 105 H HN 0.477 nan 8.280 nan 0.000 0.501 106 E N 0.002 120.396 120.200 0.323 0.000 2.051 106 E HA -0.104 4.247 4.350 0.002 0.000 0.192 106 E C 2.260 178.979 176.600 0.197 0.000 0.991 106 E CA 2.076 58.606 56.400 0.217 0.000 0.799 106 E CB -0.218 29.560 29.700 0.129 0.000 0.748 106 E HN 0.406 nan 8.360 nan 0.000 0.449 107 T N 0.107 114.721 114.554 0.099 0.000 2.708 107 T HA -0.125 4.226 4.350 0.002 0.000 0.266 107 T C 1.482 176.290 174.700 0.181 0.000 1.037 107 T CA 1.290 63.404 62.100 0.024 0.000 1.146 107 T CB -0.546 68.181 68.868 -0.236 0.000 0.865 107 T HN 0.219 nan 8.240 nan 0.000 0.435 108 F N 2.370 122.327 119.950 0.012 0.000 2.075 108 F HA -0.175 4.353 4.527 0.001 0.000 0.297 108 F C 2.780 178.497 175.800 -0.139 0.000 1.113 108 F CA 1.895 59.923 58.000 0.046 0.000 1.218 108 F CB -0.784 38.134 39.000 -0.137 0.000 0.984 108 F HN 0.220 nan 8.300 nan 0.000 0.472 109 T N -2.895 111.681 114.554 0.036 0.000 2.929 109 T HA -0.242 4.109 4.350 0.002 0.000 0.271 109 T C 1.115 175.650 174.700 -0.276 0.000 1.085 109 T CA 1.873 63.869 62.100 -0.174 0.000 1.125 109 T CB -0.885 67.839 68.868 -0.240 0.000 0.874 109 T HN 0.457 nan 8.240 nan 0.000 0.494 110 H N 1.369 120.381 119.070 -0.096 0.000 2.507 110 H HA 0.490 5.048 4.556 0.003 0.000 0.294 110 H C 0.703 175.969 175.328 -0.103 0.000 1.064 110 H CA -0.050 55.945 56.048 -0.089 0.000 1.138 110 H CB 0.166 29.891 29.762 -0.061 0.000 1.515 110 H HN 0.525 nan 8.280 nan 0.000 0.547 111 S N -1.025 114.615 115.700 -0.101 0.000 2.726 111 S HA 0.615 5.086 4.470 0.002 0.000 0.308 111 S C 1.357 175.753 174.600 -0.340 0.000 1.115 111 S CA -0.452 57.642 58.200 -0.176 0.000 0.965 111 S CB 1.829 64.941 63.200 -0.147 0.000 1.145 111 S HN 0.147 nan 8.310 nan 0.000 0.532 112 A N -0.533 122.016 122.820 -0.452 0.000 2.239 112 A HA 0.224 4.545 4.320 0.002 0.000 0.209 112 A C 0.243 177.471 177.584 -0.593 0.000 1.171 112 A CA -0.261 51.478 52.037 -0.496 0.000 0.768 112 A CB -0.822 17.870 19.000 -0.514 0.000 0.790 112 A HN 0.719 nan 8.150 nan 0.000 0.478 116 P HA -0.002 nan 4.420 nan 0.000 0.216 116 P C 1.376 178.701 177.300 0.041 0.000 1.150 116 P CA 1.152 64.259 63.100 0.012 0.000 0.837 116 P CB 0.150 31.850 31.700 0.001 0.000 0.786 117 E N -0.718 119.514 120.200 0.054 0.000 2.118 117 E HA -0.159 4.192 4.350 0.002 0.000 0.195 117 E C 1.890 178.573 176.600 0.138 0.000 0.992 117 E CA 0.905 57.354 56.400 0.081 0.000 0.804 117 E CB -0.470 29.280 29.700 0.084 0.000 0.741 117 E HN 0.186 nan 8.360 nan 0.000 0.458 118 I N 0.302 120.971 120.570 0.164 0.000 2.202 118 I HA -0.256 3.915 4.170 0.002 0.000 0.242 118 I C 2.572 178.853 176.117 0.274 0.000 1.091 118 I CA 0.855 62.319 61.300 0.273 0.000 1.368 118 I CB -0.203 37.907 38.000 0.183 0.000 1.058 118 I HN 0.150 nan 8.210 nan 0.000 0.410 119 Q N 1.576 121.474 119.800 0.165 0.000 2.077 119 Q HA -0.219 4.122 4.340 0.002 0.000 0.206 119 Q C 2.172 178.234 176.000 0.104 0.000 0.989 119 Q CA 2.592 58.476 55.803 0.135 0.000 0.853 119 Q CB -0.436 28.339 28.738 0.061 0.000 0.907 119 Q HN 0.489 nan 8.270 nan 0.000 0.418 120 A N 0.713 123.578 122.820 0.076 0.000 1.933 120 A HA -0.205 4.116 4.320 0.002 0.000 0.218 120 A C 2.166 179.780 177.584 0.050 0.000 1.175 120 A CA 1.658 53.719 52.037 0.041 0.000 0.628 120 A CB -0.702 18.315 19.000 0.029 0.000 0.814 120 A HN 0.341 nan 8.150 nan 0.000 0.444 121 R N 0.312 120.870 120.500 0.096 0.000 2.070 121 R HA -0.152 4.189 4.340 0.002 0.000 0.233 121 R C 1.601 177.942 176.300 0.068 0.000 1.137 121 R CA 2.097 58.240 56.100 0.071 0.000 0.945 121 R CB -0.829 29.534 30.300 0.104 0.000 0.845 121 R HN 0.522 nan 8.270 nan 0.000 0.430 122 N N 1.159 119.948 118.700 0.150 0.000 2.166 122 N HA -0.132 4.609 4.740 0.002 0.000 0.186 122 N C 1.654 177.178 175.510 0.024 0.000 1.019 122 N CA 1.328 54.441 53.050 0.104 0.000 0.856 122 N CB -0.216 38.375 38.487 0.173 0.000 0.993 122 N HN 0.413 nan 8.380 nan 0.000 0.426 123 E N -0.038 120.169 120.200 0.011 0.000 2.085 123 E HA -0.149 4.202 4.350 0.002 0.000 0.194 123 E C 1.797 178.367 176.600 -0.050 0.000 0.994 123 E CA 1.042 57.411 56.400 -0.051 0.000 0.801 123 E CB -0.139 29.515 29.700 -0.077 0.000 0.743 123 E HN 0.208 nan 8.360 nan 0.000 0.453 124 S N 0.470 116.153 115.700 -0.028 0.000 2.356 124 S HA -0.187 4.284 4.470 0.002 0.000 0.223 124 S C 2.013 176.596 174.600 -0.029 0.000 1.032 124 S CA 1.230 59.413 58.200 -0.029 0.000 1.005 124 S CB -0.066 63.121 63.200 -0.022 0.000 0.867 124 S HN 0.133 nan 8.310 nan 0.000 0.449 125 R N 0.346 120.828 120.500 -0.029 0.000 2.096 125 R HA 0.028 4.369 4.340 0.002 0.000 0.235 125 R C 1.829 178.110 176.300 -0.031 0.000 1.127 125 R CA 1.289 57.370 56.100 -0.031 0.000 0.968 125 R CB -0.404 29.875 30.300 -0.034 0.000 0.861 125 R HN 0.430 nan 8.270 nan 0.000 0.440 126 A N -0.167 122.627 122.820 -0.044 0.000 2.302 126 A HA 0.256 4.577 4.320 0.002 0.000 0.219 126 A C 1.821 179.366 177.584 -0.065 0.000 1.243 126 A CA 0.665 52.665 52.037 -0.061 0.000 0.856 126 A CB -0.226 18.722 19.000 -0.087 0.000 0.893 126 A HN 0.456 nan 8.150 nan 0.000 0.491 127 A N 1.361 124.154 122.820 -0.045 0.000 1.903 127 A HA -0.285 4.036 4.320 0.002 0.000 0.219 127 A C 1.938 179.510 177.584 -0.019 0.000 1.191 127 A CA 2.112 54.129 52.037 -0.034 0.000 0.638 127 A CB -0.603 18.387 19.000 -0.018 0.000 0.823 127 A HN 0.547 nan 8.150 nan 0.000 0.451 128 N N -0.175 118.523 118.700 -0.003 0.000 2.166 128 N HA -0.120 4.621 4.740 0.002 0.000 0.186 128 N C 1.650 177.145 175.510 -0.026 0.000 1.019 128 N CA 1.318 54.392 53.050 0.040 0.000 0.856 128 N CB -0.466 38.077 38.487 0.094 0.000 0.993 128 N HN 0.486 nan 8.380 nan 0.000 0.426 129 L N 1.000 122.112 121.223 -0.185 0.000 2.023 129 L HA 0.015 4.356 4.340 0.002 0.000 0.205 129 L C 1.884 178.666 176.870 -0.146 0.000 1.073 129 L CA 1.203 55.772 54.840 -0.451 0.000 0.745 129 L CB -0.969 40.798 42.059 -0.487 0.000 0.900 129 L HN 0.097 nan 8.230 nan 0.000 0.435 130 L N 0.428 121.617 121.223 -0.056 0.000 2.042 130 L HA -0.257 4.084 4.340 0.002 0.000 0.210 130 L C 2.404 179.300 176.870 0.043 0.000 1.076 130 L CA 1.365 56.211 54.840 0.010 0.000 0.749 130 L CB -0.869 41.131 42.059 -0.099 0.000 0.893 130 L HN 0.364 nan 8.230 nan 0.000 0.432 131 N N 0.352 119.068 118.700 0.026 0.000 2.166 131 N HA -0.141 4.601 4.740 0.002 0.000 0.186 131 N C 1.898 177.474 175.510 0.110 0.000 1.019 131 N CA 1.490 54.575 53.050 0.059 0.000 0.856 131 N CB -0.312 38.206 38.487 0.051 0.000 0.993 131 N HN 0.331 nan 8.380 nan 0.000 0.426 132 A N 0.841 123.746 122.820 0.142 0.000 1.877 132 A HA -0.092 4.229 4.320 0.002 0.000 0.216 132 A C 2.527 180.257 177.584 0.243 0.000 1.186 132 A CA 1.405 53.585 52.037 0.238 0.000 0.620 132 A CB -0.828 18.425 19.000 0.421 0.000 0.822 132 A HN 0.101 nan 8.150 nan 0.000 0.443 133 V N 0.371 120.423 119.914 0.230 0.000 2.295 133 V HA -0.277 3.844 4.120 0.002 0.000 0.246 133 V C 2.316 178.536 176.094 0.211 0.000 1.049 133 V CA 2.520 64.975 62.300 0.258 0.000 1.024 133 V CB -0.890 31.129 31.823 0.327 0.000 0.648 133 V HN 0.737 nan 8.190 nan 0.000 0.447 134 D N -0.441 120.068 120.400 0.182 0.000 2.123 134 D HA -0.273 4.368 4.640 0.002 0.000 0.196 134 D C 2.154 178.525 176.300 0.118 0.000 0.992 134 D CA 1.575 55.659 54.000 0.140 0.000 0.833 134 D CB -0.084 40.774 40.800 0.097 0.000 0.954 134 D HN 0.419 nan 8.370 nan 0.000 0.455 135 Q N -0.245 119.628 119.800 0.122 0.000 2.226 135 Q HA -0.008 4.333 4.340 0.002 0.000 0.204 135 Q C 1.981 178.051 176.000 0.117 0.000 0.975 135 Q CA 1.967 57.836 55.803 0.110 0.000 0.866 135 Q CB -0.756 28.051 28.738 0.115 0.000 0.915 135 Q HN 0.314 nan 8.270 nan 0.000 0.440 136 G N -0.048 108.839 108.800 0.145 0.000 2.421 136 G HA2 -0.183 3.778 3.960 0.002 0.000 0.217 136 G HA3 -0.183 3.778 3.960 0.002 0.000 0.217 136 G C 1.239 176.199 174.900 0.099 0.000 1.143 136 G CA 0.524 45.710 45.100 0.143 0.000 0.784 136 G HN 0.357 nan 8.290 nan 0.000 0.541 137 K N 0.012 120.468 120.400 0.094 0.000 2.057 137 K HA -0.063 4.258 4.320 0.002 0.000 0.206 137 K C 2.628 179.262 176.600 0.056 0.000 1.050 137 K CA 1.118 57.445 56.287 0.066 0.000 0.935 137 K CB -0.034 32.513 32.500 0.077 0.000 0.715 137 K HN 0.125 nan 8.250 nan 0.000 0.439 138 Q N 0.164 120.003 119.800 0.064 0.000 2.230 138 Q HA -0.000 4.341 4.340 0.002 0.000 0.202 138 Q C 1.795 177.824 176.000 0.049 0.000 0.963 138 Q CA 1.133 56.968 55.803 0.053 0.000 0.866 138 Q CB 0.060 28.830 28.738 0.053 0.000 0.931 138 Q HN 0.147 nan 8.270 nan 0.000 0.452 139 S N -0.862 114.874 115.700 0.059 0.000 2.528 139 S HA 0.246 4.718 4.470 0.002 0.000 0.219 139 S C 1.259 175.889 174.600 0.051 0.000 0.985 139 S CA 0.569 58.804 58.200 0.058 0.000 0.914 139 S CB 0.501 63.745 63.200 0.073 0.000 0.776 139 S HN 0.576 nan 8.310 nan 0.000 0.526 140 G N 1.144 109.970 108.800 0.044 0.000 2.141 140 G HA2 -0.226 3.735 3.960 0.002 0.000 0.231 140 G HA3 -0.226 3.735 3.960 0.002 0.000 0.231 140 G C 0.615 175.535 174.900 0.033 0.000 0.984 140 G CA 0.333 45.451 45.100 0.030 0.000 0.660 140 G HN 0.466 nan 8.290 nan 0.000 0.525 141 L N -0.331 120.928 121.223 0.060 0.000 2.162 141 L HA 0.296 4.637 4.340 0.002 0.000 0.205 141 L C 1.127 177.983 176.870 -0.023 0.000 1.086 141 L CA 0.717 55.608 54.840 0.086 0.000 0.778 141 L CB -0.098 42.077 42.059 0.192 0.000 0.928 141 L HN 0.178 nan 8.230 nan 0.000 0.446 142 I N 0.377 120.930 120.570 -0.028 0.000 2.441 142 I HA 0.183 4.354 4.170 0.002 0.000 0.295 142 I C 0.158 176.225 176.117 -0.084 0.000 0.994 142 I CA -0.783 60.452 61.300 -0.108 0.000 1.144 142 I CB 1.477 39.461 38.000 -0.027 0.000 1.314 142 I HN 0.033 nan 8.210 nan 0.000 0.445 143 K N 6.637 126.956 120.400 -0.135 0.000 2.530 143 K HA 0.009 4.330 4.320 0.002 0.000 0.280 143 K C -2.041 174.533 176.600 -0.044 0.000 1.004 143 K CA -0.678 55.550 56.287 -0.098 0.000 1.071 143 K CB 0.136 32.557 32.500 -0.132 0.000 0.876 143 K HN 0.344 nan 8.250 nan 0.000 0.487 144 P HA 0.027 nan 4.420 nan 0.000 0.238 144 P C -0.778 176.530 177.300 0.013 0.000 1.794 144 P CA -0.176 62.929 63.100 0.008 0.000 1.088 144 P CB -0.018 31.687 31.700 0.008 0.000 1.923 145 V N 0.267 120.194 119.914 0.021 0.000 3.001 145 V HA 0.734 4.855 4.120 0.002 0.000 0.314 145 V C -2.813 173.320 176.094 0.065 0.000 1.099 145 V CA -3.326 58.991 62.300 0.028 0.000 0.989 145 V CB 1.545 33.369 31.823 0.002 0.000 1.040 145 V HN -0.034 nan 8.190 nan 0.000 0.434 146 P HA 0.162 nan 4.420 nan 0.000 0.267 146 P C 0.306 177.691 177.300 0.142 0.000 1.200 146 P CA 0.066 63.235 63.100 0.114 0.000 0.772 146 P CB 0.263 32.016 31.700 0.089 0.000 0.855 147 F N 4.466 124.451 119.950 0.058 0.000 2.161 147 F HA -0.114 4.415 4.527 0.004 0.000 0.300 147 F C -0.769 175.084 175.800 0.089 0.000 1.089 147 F CA 1.737 59.783 58.000 0.078 0.000 1.282 147 F CB -1.726 37.309 39.000 0.059 0.000 1.010 147 F HN 0.402 nan 8.300 nan 0.000 0.485 148 P HA -0.219 nan 4.420 nan 0.000 0.216 148 P C 2.018 179.304 177.300 -0.022 0.000 1.150 148 P CA 1.699 64.830 63.100 0.052 0.000 0.843 148 P CB -0.110 31.630 31.700 0.067 0.000 0.787 149 L N -1.912 119.313 121.223 0.003 0.000 2.056 149 L HA -0.131 4.210 4.340 0.002 0.000 0.207 149 L C 2.452 179.358 176.870 0.061 0.000 1.078 149 L CA 1.126 56.006 54.840 0.065 0.000 0.749 149 L CB -0.837 41.286 42.059 0.107 0.000 0.901 149 L HN -0.031 nan 8.230 nan 0.000 0.433 150 L N -0.520 120.637 121.223 -0.111 0.000 2.046 150 L HA -0.206 4.135 4.340 0.002 0.000 0.208 150 L C 2.772 179.565 176.870 -0.127 0.000 1.077 150 L CA 1.169 55.907 54.840 -0.170 0.000 0.747 150 L CB -0.619 41.226 42.059 -0.357 0.000 0.896 150 L HN 0.336 nan 8.230 nan 0.000 0.432 151 E N 0.228 120.289 120.200 -0.232 0.000 2.085 151 E HA -0.212 4.139 4.350 0.002 0.000 0.194 151 E C 1.989 178.627 176.600 0.064 0.000 0.994 151 E CA 2.066 58.508 56.400 0.069 0.000 0.801 151 E CB -0.037 29.653 29.700 -0.017 0.000 0.743 151 E HN 0.417 nan 8.360 nan 0.000 0.453 152 T N 0.581 115.089 114.554 -0.076 0.000 2.720 152 T HA -0.118 4.233 4.350 0.002 0.000 0.268 152 T C 0.738 175.224 174.700 -0.357 0.000 1.037 152 T CA 1.177 63.119 62.100 -0.263 0.000 1.144 152 T CB -0.206 68.400 68.868 -0.437 0.000 0.864 152 T HN 0.008 nan 8.240 nan 0.000 0.444 156 R N 2.016 122.636 120.500 0.200 0.000 2.105 156 R HA 0.015 4.356 4.340 0.002 0.000 0.239 156 R C -1.293 175.077 176.300 0.115 0.000 1.135 156 R CA 2.003 58.165 56.100 0.103 0.000 0.967 156 R CB -1.626 28.687 30.300 0.021 0.000 0.861 156 R HN 0.164 nan 8.270 nan 0.000 0.442 157 P HA -0.100 nan 4.420 nan 0.000 0.221 157 P C 0.870 178.230 177.300 0.100 0.000 1.145 157 P CA 1.166 64.370 63.100 0.173 0.000 0.795 157 P CB -0.054 31.822 31.700 0.295 0.000 0.775 158 I N -2.091 118.418 120.570 -0.102 0.000 2.142 158 I HA -0.304 3.868 4.170 0.002 0.000 0.240 158 I C 2.375 178.387 176.117 -0.176 0.000 1.078 158 I CA 1.601 62.697 61.300 -0.340 0.000 1.343 158 I CB -0.843 36.892 38.000 -0.443 0.000 1.046 158 I HN -0.079 nan 8.210 nan 0.000 0.405 159 Y N 1.159 121.402 120.300 -0.094 0.000 2.102 159 Y HA -0.419 4.132 4.550 0.002 0.000 0.280 159 Y C 2.858 178.779 175.900 0.035 0.000 1.178 159 Y CA 2.485 60.597 58.100 0.019 0.000 1.146 159 Y CB -0.506 37.942 38.460 -0.019 0.000 0.968 159 Y HN 0.236 nan 8.280 nan 0.000 0.504 160 H N -0.441 118.707 119.070 0.129 0.000 2.353 160 H HA -0.143 4.414 4.556 0.002 0.000 0.300 160 H C 2.038 177.343 175.328 -0.038 0.000 1.090 160 H CA 2.398 58.484 56.048 0.063 0.000 1.327 160 H CB -0.444 29.363 29.762 0.075 0.000 1.383 160 H HN 0.413 nan 8.280 nan 0.000 0.508 161 L N -0.846 120.330 121.223 -0.079 0.000 2.109 161 L HA -0.111 4.231 4.340 0.002 0.000 0.207 161 L C 2.518 179.376 176.870 -0.021 0.000 1.086 161 L CA 0.700 55.517 54.840 -0.039 0.000 0.760 161 L CB -0.229 41.975 42.059 0.241 0.000 0.910 161 L HN 0.185 nan 8.230 nan 0.000 0.437 162 V N -0.200 119.498 119.914 -0.361 0.000 2.287 162 V HA -0.385 3.737 4.120 0.002 0.000 0.248 162 V C 2.481 178.442 176.094 -0.221 0.000 1.053 162 V CA 2.095 64.169 62.300 -0.377 0.000 1.027 162 V CB -0.511 30.986 31.823 -0.543 0.000 0.646 162 V HN 0.526 nan 8.190 nan 0.000 0.447 163 Q N -0.331 119.295 119.800 -0.290 0.000 2.050 163 Q HA -0.225 4.116 4.340 0.002 0.000 0.202 163 Q C 2.512 178.426 176.000 -0.144 0.000 0.980 163 Q CA 1.820 57.481 55.803 -0.238 0.000 0.840 163 Q CB -0.074 28.498 28.738 -0.277 0.000 0.898 163 Q HN 0.555 nan 8.270 nan 0.000 0.424 164 R N -0.491 119.913 120.500 -0.159 0.000 2.096 164 R HA -0.142 4.200 4.340 0.002 0.000 0.235 164 R C 2.620 178.968 176.300 0.081 0.000 1.127 164 R CA 1.199 57.263 56.100 -0.060 0.000 0.968 164 R CB -0.736 29.503 30.300 -0.102 0.000 0.861 164 R HN 0.403 nan 8.270 nan 0.000 0.440 165 C N 0.950 120.345 119.300 0.158 0.000 2.432 165 C HA -0.033 4.429 4.460 0.002 0.000 0.277 165 C C 2.520 177.539 174.990 0.048 0.000 1.249 165 C CA 0.669 59.782 59.018 0.159 0.000 1.725 165 C CB -0.934 26.946 27.740 0.233 0.000 2.028 165 C HN 0.427 nan 8.230 nan 0.000 0.477 166 L N 0.178 121.401 121.223 0.001 0.000 2.141 166 L HA -0.132 4.209 4.340 0.002 0.000 0.209 166 L C 2.618 179.476 176.870 -0.021 0.000 1.094 166 L CA 1.452 56.275 54.840 -0.029 0.000 0.763 166 L CB -0.609 41.408 42.059 -0.069 0.000 0.908 166 L HN 0.444 nan 8.230 nan 0.000 0.437 167 Q N -0.298 119.492 119.800 -0.018 0.000 2.444 167 Q HA 0.083 4.424 4.340 0.002 0.000 0.206 167 Q C 1.380 177.386 176.000 0.009 0.000 0.948 167 Q CA 0.550 56.347 55.803 -0.010 0.000 0.946 167 Q CB 0.363 29.091 28.738 -0.017 0.000 1.027 167 Q HN 0.570 nan 8.270 nan 0.000 0.513 168 G N 1.001 109.814 108.800 0.023 0.000 2.159 168 G HA2 -0.318 3.644 3.960 0.002 0.000 0.256 168 G HA3 -0.318 3.644 3.960 0.002 0.000 0.256 168 G C 0.807 175.739 174.900 0.054 0.000 0.977 168 G CA 0.589 45.708 45.100 0.031 0.000 0.652 168 G HN 0.470 nan 8.290 nan 0.000 0.531 169 S N -1.317 114.428 115.700 0.075 0.000 2.577 169 S HA 0.663 5.134 4.470 0.002 0.000 0.219 169 S C 0.078 174.801 174.600 0.205 0.000 0.962 169 S CA 0.344 58.603 58.200 0.098 0.000 0.921 169 S CB 0.265 63.502 63.200 0.060 0.000 0.789 169 S HN 1.499 nan 8.310 nan 0.000 0.497 170 F N 0.890 120.851 119.950 0.018 0.000 2.672 170 F HA 0.443 4.971 4.527 0.002 0.000 0.311 170 F C -1.733 174.120 175.800 0.088 0.000 1.113 170 F CA -0.876 57.147 58.000 0.039 0.000 0.996 170 F CB 1.063 40.083 39.000 0.032 0.000 1.286 170 F HN -0.043 nan 8.300 nan 0.000 0.441 171 E N 2.621 122.542 120.200 -0.465 0.000 2.146 171 E HA 0.375 4.726 4.350 0.002 0.000 0.282 171 E C 0.074 176.346 176.600 -0.546 0.000 0.989 171 E CA -0.496 55.707 56.400 -0.329 0.000 0.799 171 E CB 1.499 31.126 29.700 -0.122 0.000 1.088 171 E HN 0.881 nan 8.360 nan 0.000 0.397 172 G N 3.461 112.078 108.800 -0.305 0.000 3.455 172 G HA2 -0.027 3.934 3.960 0.002 0.000 0.250 172 G HA3 -0.027 3.934 3.960 0.002 0.000 0.250 172 G C 0.577 175.353 174.900 -0.206 0.000 1.071 172 G CA -0.249 44.726 45.100 -0.209 0.000 1.812 172 G HN 0.439 nan 8.290 nan 0.000 0.643 173 T N -2.737 111.653 114.554 -0.273 0.000 2.868 173 T HA 0.179 4.530 4.350 0.002 0.000 0.292 173 T C 0.881 175.481 174.700 -0.168 0.000 1.028 173 T CA -0.475 61.480 62.100 -0.242 0.000 1.059 173 T CB 1.718 70.356 68.868 -0.383 0.000 0.991 173 T HN 0.008 nan 8.240 nan 0.000 0.531 174 D N 0.819 121.163 120.400 -0.092 0.000 2.149 174 D HA -0.082 4.559 4.640 0.002 0.000 0.198 174 D C 1.965 178.296 176.300 0.052 0.000 0.990 174 D CA 1.344 55.356 54.000 0.019 0.000 0.839 174 D CB -0.160 40.651 40.800 0.019 0.000 0.948 174 D HN 0.732 nan 8.370 nan 0.000 0.460 175 E N -0.370 119.806 120.200 -0.041 0.000 2.077 175 E HA -0.135 4.216 4.350 0.002 0.000 0.193 175 E C 1.984 178.642 176.600 0.097 0.000 0.989 175 E CA 0.973 57.369 56.400 -0.008 0.000 0.800 175 E CB -0.297 29.346 29.700 -0.095 0.000 0.746 175 E HN 0.586 nan 8.360 nan 0.000 0.452 176 H N -0.720 118.357 119.070 0.011 0.000 2.428 176 H HA 0.053 4.610 4.556 0.002 0.000 0.296 176 H C 1.927 177.344 175.328 0.149 0.000 1.062 176 H CA 0.696 56.803 56.048 0.097 0.000 1.350 176 H CB 0.114 29.844 29.762 -0.053 0.000 1.403 176 H HN 0.090 nan 8.280 nan 0.000 0.533 177 I N 0.562 121.180 120.570 0.079 0.000 2.252 177 I HA -0.217 3.954 4.170 0.002 0.000 0.245 177 I C 2.535 178.724 176.117 0.121 0.000 1.102 177 I CA 1.239 62.495 61.300 -0.073 0.000 1.385 177 I CB -0.000 37.696 38.000 -0.507 0.000 1.064 177 I HN 0.247 nan 8.210 nan 0.000 0.414 178 E N 1.445 121.733 120.200 0.146 0.000 2.047 178 E HA -0.188 4.163 4.350 0.002 0.000 0.191 178 E C 2.212 178.905 176.600 0.154 0.000 0.987 178 E CA 1.310 57.833 56.400 0.205 0.000 0.799 178 E CB -0.239 29.613 29.700 0.254 0.000 0.752 178 E HN 0.363 nan 8.360 nan 0.000 0.449 179 L N 0.139 121.463 121.223 0.167 0.000 2.013 179 L HA -0.262 4.079 4.340 0.002 0.000 0.212 179 L C 2.577 179.507 176.870 0.099 0.000 1.073 179 L CA 1.390 56.313 54.840 0.138 0.000 0.753 179 L CB -0.693 41.477 42.059 0.186 0.000 0.890 179 L HN 0.280 nan 8.230 nan 0.000 0.432 180 A N -0.358 122.570 122.820 0.180 0.000 1.902 180 A HA -0.273 4.048 4.320 0.002 0.000 0.217 180 A C 2.159 179.656 177.584 -0.145 0.000 1.181 180 A CA 1.626 53.786 52.037 0.205 0.000 0.623 180 A CB -0.834 18.504 19.000 0.563 0.000 0.818 180 A HN 0.416 nan 8.150 nan 0.000 0.443 181 F N 1.552 121.137 119.950 -0.608 0.000 2.102 181 F HA -0.120 4.408 4.527 0.002 0.000 0.298 181 F C 1.037 176.543 175.800 -0.491 0.000 1.105 181 F CA 0.850 58.102 58.000 -1.248 0.000 1.239 181 F CB -0.500 37.767 39.000 -1.220 0.000 0.991 181 F HN 0.161 nan 8.300 nan 0.000 0.474 185 W N 2.091 122.926 121.300 -0.775 0.000 2.354 185 W HA -0.169 4.492 4.660 0.002 0.000 0.315 185 W C 1.021 177.345 176.519 -0.326 0.000 1.206 185 W CA 2.632 59.627 57.345 -0.584 0.000 1.290 185 W CB -0.206 28.827 29.460 -0.712 0.000 1.152 185 W HN 0.392 nan 8.180 nan 0.000 0.489 186 D N 0.622 120.843 120.400 -0.298 0.000 2.158 186 D HA -0.181 4.460 4.640 0.002 0.000 0.197 186 D C 2.317 178.388 176.300 -0.383 0.000 0.995 186 D CA 2.063 55.881 54.000 -0.303 0.000 0.846 186 D CB -0.817 39.898 40.800 -0.142 0.000 0.941 186 D HN 0.199 nan 8.370 nan 0.000 0.456 187 A N 0.562 123.157 122.820 -0.376 0.000 1.902 187 A HA -0.147 4.174 4.320 0.002 0.000 0.217 187 A C 2.388 179.692 177.584 -0.466 0.000 1.181 187 A CA 2.194 53.958 52.037 -0.454 0.000 0.623 187 A CB -0.574 18.149 19.000 -0.461 0.000 0.818 187 A HN 0.267 nan 8.150 nan 0.000 0.443 188 V N -3.715 115.916 119.914 -0.472 0.000 3.506 188 V HA 0.573 4.694 4.120 0.002 0.000 0.263 188 V C 1.134 176.898 176.094 -0.549 0.000 1.203 188 V CA 0.178 62.217 62.300 -0.435 0.000 1.133 188 V CB -1.164 30.457 31.823 -0.337 0.000 0.802 188 V HN 0.599 nan 8.190 nan 0.000 0.459 189 A N 1.679 124.026 122.820 -0.788 0.000 2.454 189 A HA 0.266 4.587 4.320 0.002 0.000 0.260 189 A C 0.230 177.585 177.584 -0.382 0.000 1.106 189 A CA 0.032 51.596 52.037 -0.790 0.000 0.780 189 A CB -0.129 18.253 19.000 -1.031 0.000 1.044 189 A HN 0.522 nan 8.150 nan 0.000 0.498 190 D N 1.922 122.171 120.400 -0.253 0.000 2.390 190 D HA 0.153 4.794 4.640 0.002 0.000 0.249 190 D C 0.168 176.407 176.300 -0.101 0.000 1.144 190 D CA 0.012 53.927 54.000 -0.143 0.000 0.880 190 D CB 0.541 41.291 40.800 -0.082 0.000 1.182 190 D HN 0.391 nan 8.370 nan 0.000 0.451 191 R N 0.000 120.448 120.500 -0.087 0.000 2.786 191 R HA 0.000 4.341 4.340 0.002 0.000 0.208 191 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 191 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 191 R HN 0.000 nan 8.270 nan 0.000 0.535