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 1uke_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKSKPNVVFV LGGPGSGKGT QCANIVRDFG WVHLSAGDLL RQEQQSGSKD DATA SEQUENCE GEMIATMIKN GEIVPSIVTV KLLKNAIDAN QGKNFLVDGF PRNEENNNSW DATA SEQUENCE EENMKDFVDT KFVLFFDCPE EVMTQRLLKR GESSGRSDDN IESIKKRFNT DATA SEQUENCE FNVQTKLVID HYNKFDKVKI IPANRDVNEV YNDVENLFKS MGF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.584 176.600 -0.026 0.000 1.382 2 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 2 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 3 K N 1.792 122.169 120.400 -0.038 0.000 2.098 3 K HA 0.230 nan 4.320 nan 0.000 0.261 3 K C -0.040 176.527 176.600 -0.054 0.000 0.987 3 K CA -0.168 56.094 56.287 -0.043 0.000 0.916 3 K CB 0.402 32.872 32.500 -0.050 0.000 1.039 3 K HN -0.047 8.176 8.250 -0.044 0.000 0.455 4 S N 2.431 118.104 115.700 -0.045 0.000 2.565 4 S HA -0.039 nan 4.470 nan 0.000 0.276 4 S C 0.182 174.738 174.600 -0.075 0.000 1.326 4 S CA -0.189 57.984 58.200 -0.045 0.000 1.045 4 S CB 0.639 63.826 63.200 -0.020 0.000 0.918 4 S HN 0.084 8.373 8.310 -0.035 0.000 0.505 5 K N 4.189 124.539 120.400 -0.084 0.000 2.485 5 K HA 0.007 nan 4.320 nan 0.000 0.277 5 K C -2.023 174.541 176.600 -0.060 0.000 0.990 5 K CA -1.152 55.069 56.287 -0.111 0.000 0.994 5 K CB -0.067 32.381 32.500 -0.087 0.000 0.906 5 K HN 0.229 8.439 8.250 -0.067 0.000 0.488 6 P HA -0.032 nan 4.420 nan 0.000 0.268 6 P C -1.534 175.767 177.300 0.000 0.000 1.204 6 P CA -0.170 62.936 63.100 0.010 0.000 0.768 6 P CB 0.617 32.453 31.700 0.228 0.000 0.842 7 N N 2.503 121.135 118.700 -0.115 0.000 2.520 7 N HA 0.361 nan 4.740 nan 0.000 0.273 7 N C -1.102 174.327 175.510 -0.135 0.000 1.155 7 N CA 0.927 53.910 53.050 -0.112 0.000 0.967 7 N CB 1.173 39.563 38.487 -0.162 0.000 1.092 7 N HN -0.283 8.210 8.380 -0.213 -0.241 0.457 8 V N 2.863 122.753 119.914 -0.039 0.000 2.656 8 V HA 0.734 nan 4.120 nan 0.000 0.307 8 V C -1.662 174.293 176.094 -0.232 0.000 1.051 8 V CA -0.861 61.410 62.300 -0.049 0.000 0.893 8 V CB 3.380 35.195 31.823 -0.013 0.000 0.999 8 V HN -0.014 8.162 8.190 -0.022 0.000 0.426 9 V N 5.550 125.352 119.914 -0.186 0.000 2.407 9 V HA 0.655 nan 4.120 nan 0.000 0.291 9 V C -0.717 175.234 176.094 -0.238 0.000 1.018 9 V CA -1.277 60.774 62.300 -0.414 0.000 0.842 9 V CB 1.995 33.550 31.823 -0.448 0.000 0.996 9 V HN 0.251 8.466 8.190 0.041 0.000 0.426 10 F N 7.207 127.037 119.950 -0.200 0.000 2.495 10 F HA 0.190 nan 4.527 nan 0.000 0.365 10 F C -0.790 174.970 175.800 -0.066 0.000 1.090 10 F CA -1.366 56.549 58.000 -0.143 0.000 1.235 10 F CB 0.371 39.221 39.000 -0.248 0.000 1.119 10 F HN -0.151 7.822 8.300 -0.545 0.000 0.562 11 V N 4.428 124.483 119.914 0.235 0.000 2.334 11 V HA 0.640 nan 4.120 nan 0.000 0.281 11 V C -1.507 174.718 176.094 0.218 0.000 1.016 11 V CA -0.936 61.478 62.300 0.189 0.000 0.832 11 V CB -0.194 31.763 31.823 0.224 0.000 0.999 11 V HN 0.571 8.932 8.190 0.285 0.000 0.439 12 L N 6.033 127.393 121.223 0.228 0.000 2.301 12 L HA 0.647 nan 4.340 nan 0.000 0.264 12 L C -1.465 175.681 176.870 0.461 0.000 1.016 12 L CA -1.346 53.673 54.840 0.299 0.000 0.821 12 L CB 3.582 45.773 42.059 0.220 0.000 1.346 12 L HN 0.769 9.115 8.230 0.195 0.000 0.429 13 G N -2.219 106.870 108.800 0.481 0.000 2.352 13 G HA2 -0.087 nan 3.960 nan 0.000 0.302 13 G HA3 -0.087 nan 3.960 nan 0.000 0.302 13 G C -1.569 173.228 174.900 -0.172 0.000 1.370 13 G CA -0.153 45.143 45.100 0.326 0.000 0.918 13 G HN -0.044 8.534 8.290 0.479 0.000 0.610 14 G N -2.543 105.908 108.800 -0.582 0.000 2.621 14 G HA2 0.363 nan 3.960 nan 0.000 0.271 14 G HA3 0.363 nan 3.960 nan 0.000 0.271 14 G C -2.328 172.478 174.900 -0.157 0.000 1.236 14 G CA -2.146 42.556 45.100 -0.662 0.000 0.958 14 G HN 0.236 8.276 8.290 -0.417 0.000 0.512 15 P HA -0.137 nan 4.420 nan 0.000 0.265 15 P C -0.314 176.987 177.300 0.001 0.000 1.222 15 P CA 0.653 63.736 63.100 -0.027 0.000 0.767 15 P CB -0.306 31.323 31.700 -0.118 0.000 0.801 16 G N 4.994 113.788 108.800 -0.010 0.000 2.136 16 G HA2 -0.309 nan 3.960 nan 0.000 0.242 16 G HA3 -0.309 nan 3.960 nan 0.000 0.242 16 G C 0.703 175.587 174.900 -0.027 0.000 0.989 16 G CA 0.469 45.561 45.100 -0.014 0.000 0.682 16 G HN 0.154 8.439 8.290 -0.008 0.000 0.522 17 S N -0.628 115.053 115.700 -0.031 0.000 2.461 17 S HA -0.155 nan 4.470 nan 0.000 0.228 17 S C 0.623 175.140 174.600 -0.139 0.000 1.005 17 S CA 1.407 59.575 58.200 -0.053 0.000 0.942 17 S CB 0.562 63.755 63.200 -0.013 0.000 0.776 17 S HN -0.333 7.932 8.310 -0.019 0.034 0.514 18 G N 0.344 109.059 108.800 -0.142 0.000 2.145 18 G HA2 -0.353 nan 3.960 nan 0.000 0.145 18 G HA3 -0.353 nan 3.960 nan 0.000 0.145 18 G C 0.094 174.811 174.900 -0.305 0.000 1.017 18 G CA -0.177 44.773 45.100 -0.250 0.000 0.682 18 G HN 0.080 8.304 8.290 -0.068 0.025 0.504 19 K N 1.186 121.539 120.400 -0.077 0.000 2.009 19 K HA -0.361 nan 4.320 nan 0.000 0.210 19 K C 1.571 178.170 176.600 -0.002 0.000 1.049 19 K CA 3.369 59.711 56.287 0.091 0.000 0.929 19 K CB -0.416 32.216 32.500 0.220 0.000 0.714 19 K HN -0.286 7.959 8.250 -0.008 0.000 0.440 20 G N -1.731 107.075 108.800 0.009 0.000 2.421 20 G HA2 -0.164 nan 3.960 nan 0.000 0.217 20 G HA3 -0.164 nan 3.960 nan 0.000 0.217 20 G C 1.106 175.953 174.900 -0.088 0.000 1.143 20 G CA 1.708 46.819 45.100 0.018 0.000 0.784 20 G HN 0.115 8.419 8.290 0.024 0.000 0.541 21 T N 4.549 119.034 114.554 -0.114 0.000 2.777 21 T HA -0.222 nan 4.350 nan 0.000 0.266 21 T C 2.559 177.138 174.700 -0.202 0.000 1.040 21 T CA 4.059 66.070 62.100 -0.147 0.000 1.141 21 T CB -0.293 68.483 68.868 -0.154 0.000 0.868 21 T HN -0.248 7.909 8.240 -0.107 0.018 0.444 22 Q N 0.098 119.759 119.800 -0.230 0.000 2.212 22 Q HA -0.033 nan 4.340 nan 0.000 0.199 22 Q C 2.200 178.096 176.000 -0.173 0.000 0.950 22 Q CA 2.301 57.993 55.803 -0.185 0.000 0.863 22 Q CB -0.521 28.097 28.738 -0.200 0.000 0.944 22 Q HN -0.293 7.826 8.270 -0.252 0.000 0.465 23 C N -0.553 118.604 119.300 -0.237 0.000 2.419 23 C HA -0.246 nan 4.460 nan 0.000 0.281 23 C C 1.726 176.512 174.990 -0.340 0.000 1.336 23 C CA 3.924 62.707 59.018 -0.392 0.000 1.770 23 C CB -1.755 25.436 27.740 -0.915 0.000 1.929 23 C HN 0.158 8.256 8.230 -0.219 0.000 0.509 24 A N -0.396 122.263 122.820 -0.269 0.000 1.968 24 A HA -0.249 nan 4.320 nan 0.000 0.217 24 A C 1.472 178.943 177.584 -0.188 0.000 1.169 24 A CA 3.450 55.396 52.037 -0.152 0.000 0.638 24 A CB -0.755 18.181 19.000 -0.106 0.000 0.812 24 A HN -0.116 7.847 8.150 -0.270 0.025 0.446 25 N N -1.043 117.466 118.700 -0.318 0.000 2.270 25 N HA -0.206 nan 4.740 nan 0.000 0.181 25 N C 2.074 177.409 175.510 -0.292 0.000 1.016 25 N CA 2.733 55.461 53.050 -0.536 0.000 0.870 25 N CB -0.330 37.392 38.487 -1.275 0.000 0.979 25 N HN -0.747 7.328 8.380 -0.321 0.112 0.431 26 I N 0.216 120.696 120.570 -0.150 0.000 2.353 26 I HA -0.386 nan 4.170 nan 0.000 0.248 26 I C 1.642 177.801 176.117 0.071 0.000 1.119 26 I CA 4.123 65.400 61.300 -0.038 0.000 1.417 26 I CB -0.069 37.660 38.000 -0.452 0.000 1.078 26 I HN -0.285 7.707 8.210 -0.213 0.091 0.421 27 V N -0.231 119.698 119.914 0.025 0.000 2.295 27 V HA -0.486 nan 4.120 nan 0.000 0.246 27 V C 2.273 178.422 176.094 0.092 0.000 1.049 27 V CA 4.330 66.693 62.300 0.104 0.000 1.024 27 V CB -1.084 30.792 31.823 0.088 0.000 0.648 27 V HN -0.158 8.001 8.190 -0.051 0.000 0.447 28 R N -0.368 120.147 120.500 0.024 0.000 2.073 28 R HA -0.337 nan 4.340 nan 0.000 0.234 28 R C 1.514 177.818 176.300 0.006 0.000 1.134 28 R CA 3.179 59.278 56.100 -0.002 0.000 0.952 28 R CB -0.152 30.111 30.300 -0.062 0.000 0.850 28 R HN -0.443 7.815 8.270 -0.019 0.000 0.433 29 D N -3.930 116.485 120.400 0.025 0.000 2.346 29 D HA -0.022 nan 4.640 nan 0.000 0.206 29 D C 0.764 176.871 176.300 -0.322 0.000 1.001 29 D CA 2.176 56.102 54.000 -0.124 0.000 0.871 29 D CB 0.789 41.526 40.800 -0.105 0.000 0.943 29 D HN -0.457 7.964 8.370 0.084 0.000 0.518 30 F N -3.608 116.380 119.950 0.063 0.000 2.789 30 F HA 0.256 nan 4.527 nan 0.000 0.320 30 F C 0.263 176.228 175.800 0.276 0.000 1.079 30 F CA 0.191 58.275 58.000 0.141 0.000 1.205 30 F CB 1.622 40.610 39.000 -0.019 0.000 1.046 30 F HN -0.504 7.961 8.300 0.275 0.000 0.586 31 G N -1.320 107.693 108.800 0.354 0.000 2.160 31 G HA2 -0.373 nan 3.960 nan 0.000 0.244 31 G HA3 -0.373 nan 3.960 nan 0.000 0.244 31 G C -0.516 174.572 174.900 0.312 0.000 1.022 31 G CA 0.154 45.410 45.100 0.261 0.000 0.741 31 G HN -0.238 8.113 8.290 0.281 0.108 0.508 32 W N -1.999 119.322 121.300 0.035 0.000 2.129 32 W HA 0.181 nan 4.660 nan 0.000 0.349 32 W C 0.380 176.855 176.519 -0.074 0.000 1.279 32 W CA -0.515 56.792 57.345 -0.064 0.000 1.306 32 W CB 0.433 29.867 29.460 -0.044 0.000 1.140 32 W HN -0.851 7.657 8.180 0.606 0.036 0.613 33 V N 1.787 121.685 119.914 -0.026 0.000 2.383 33 V HA 0.146 nan 4.120 nan 0.000 0.275 33 V C -1.114 175.131 176.094 0.252 0.000 1.036 33 V CA -1.046 61.277 62.300 0.038 0.000 0.889 33 V CB 0.416 32.165 31.823 -0.123 0.000 0.985 33 V HN 0.613 8.625 8.190 -0.296 0.000 0.459 34 H N 8.933 128.092 119.070 0.148 0.000 2.652 34 H HA 0.417 nan 4.556 nan 0.000 0.298 34 H C -0.760 174.663 175.328 0.158 0.000 1.076 34 H CA -1.330 54.811 56.048 0.156 0.000 1.360 34 H CB 0.717 30.542 29.762 0.105 0.000 1.421 34 H HN 0.377 8.823 8.280 0.277 0.000 0.464 35 L N 9.139 130.402 121.223 0.067 0.000 2.301 35 L HA 0.278 nan 4.340 nan 0.000 0.278 35 L C -1.439 175.357 176.870 -0.124 0.000 1.022 35 L CA -1.401 53.403 54.840 -0.061 0.000 0.854 35 L CB 0.849 42.952 42.059 0.073 0.000 1.226 35 L HN 0.776 9.185 8.230 0.299 0.000 0.429 36 S N 4.118 119.629 115.700 -0.315 0.000 2.422 36 S HA 0.108 nan 4.470 nan 0.000 0.283 36 S C 0.679 175.269 174.600 -0.018 0.000 1.163 36 S CA -1.280 56.865 58.200 -0.091 0.000 1.054 36 S CB 0.501 63.642 63.200 -0.099 0.000 0.967 36 S HN 0.616 8.631 8.310 -0.493 0.000 0.499 37 A N 7.780 130.627 122.820 0.044 0.000 1.972 37 A HA -0.210 nan 4.320 nan 0.000 0.219 37 A C 1.476 179.090 177.584 0.050 0.000 1.169 37 A CA 2.979 55.042 52.037 0.043 0.000 0.635 37 A CB -0.407 18.659 19.000 0.110 0.000 0.810 37 A HN 0.488 8.694 8.150 0.092 0.000 0.446 38 G N -3.007 105.830 108.800 0.061 0.000 2.408 38 G HA2 -0.311 nan 3.960 nan 0.000 0.217 38 G HA3 -0.311 nan 3.960 nan 0.000 0.217 38 G C 0.859 175.774 174.900 0.025 0.000 1.150 38 G CA 1.945 47.074 45.100 0.049 0.000 0.776 38 G HN 0.162 8.481 8.290 0.077 0.017 0.542 39 D N 2.763 123.170 120.400 0.011 0.000 2.149 39 D HA -0.080 nan 4.640 nan 0.000 0.201 39 D C 2.307 178.600 176.300 -0.011 0.000 0.972 39 D CA 2.841 56.838 54.000 -0.005 0.000 0.835 39 D CB -0.287 40.499 40.800 -0.022 0.000 0.966 39 D HN -0.794 7.583 8.370 0.012 0.000 0.476 40 L N -1.108 120.105 121.223 -0.017 0.000 2.083 40 L HA -0.330 nan 4.340 nan 0.000 0.209 40 L C 2.221 179.085 176.870 -0.009 0.000 1.083 40 L CA 3.152 57.980 54.840 -0.019 0.000 0.752 40 L CB -0.328 41.713 42.059 -0.030 0.000 0.899 40 L HN 0.020 8.239 8.230 -0.018 0.000 0.433 41 L N -2.020 119.205 121.223 0.003 0.000 2.056 41 L HA -0.412 nan 4.340 nan 0.000 0.207 41 L C 2.286 179.160 176.870 0.007 0.000 1.078 41 L CA 3.128 57.974 54.840 0.009 0.000 0.749 41 L CB -0.565 41.508 42.059 0.024 0.000 0.901 41 L HN -0.305 7.923 8.230 0.008 0.007 0.433 42 R N -1.434 119.069 120.500 0.006 0.000 2.120 42 R HA -0.403 nan 4.340 nan 0.000 0.234 42 R C 2.574 178.874 176.300 0.000 0.000 1.123 42 R CA 3.804 59.907 56.100 0.004 0.000 0.975 42 R CB -0.249 30.054 30.300 0.004 0.000 0.866 42 R HN -0.327 7.873 8.270 0.008 0.075 0.446 43 Q N -1.645 118.153 119.800 -0.003 0.000 2.230 43 Q HA -0.264 nan 4.340 nan 0.000 0.202 43 Q C 2.400 178.396 176.000 -0.005 0.000 0.963 43 Q CA 3.250 59.050 55.803 -0.005 0.000 0.866 43 Q CB -0.202 28.531 28.738 -0.008 0.000 0.931 43 Q HN 0.011 8.174 8.270 -0.004 0.105 0.452 44 E N -0.196 120.001 120.200 -0.005 0.000 2.152 44 E HA -0.283 nan 4.350 nan 0.000 0.192 44 E C 1.506 178.105 176.600 -0.002 0.000 0.983 44 E CA 2.356 58.753 56.400 -0.005 0.000 0.818 44 E CB -0.196 29.500 29.700 -0.005 0.000 0.758 44 E HN -0.448 7.814 8.360 -0.005 0.096 0.467 45 Q N -1.835 117.965 119.800 -0.000 0.000 2.123 45 Q HA -0.225 nan 4.340 nan 0.000 0.199 45 Q C 1.576 177.575 176.000 -0.000 0.000 0.966 45 Q CA 2.180 57.983 55.803 0.001 0.000 0.845 45 Q CB 0.172 28.912 28.738 0.003 0.000 0.907 45 Q HN -0.398 7.761 8.270 0.000 0.111 0.439 46 Q N -2.291 117.509 119.800 -0.001 0.000 2.269 46 Q HA -0.085 nan 4.340 nan 0.000 0.201 46 Q C 0.588 176.587 176.000 -0.002 0.000 0.946 46 Q CA 1.096 56.898 55.803 -0.001 0.000 0.877 46 Q CB 0.939 29.676 28.738 -0.001 0.000 0.963 46 Q HN -0.472 7.797 8.270 -0.001 0.000 0.472 47 S N 0.362 116.060 115.700 -0.003 0.000 2.608 47 S HA -0.018 nan 4.470 nan 0.000 0.261 47 S C 0.269 174.868 174.600 -0.003 0.000 1.314 47 S CA -0.116 58.083 58.200 -0.003 0.000 0.992 47 S CB 0.529 63.727 63.200 -0.004 0.000 0.935 47 S HN -0.614 7.694 8.310 -0.003 0.000 0.564 48 G N -1.572 107.226 108.800 -0.003 0.000 2.651 48 G HA2 -0.014 nan 3.960 nan 0.000 0.260 48 G HA3 -0.014 nan 3.960 nan 0.000 0.260 48 G C -1.266 173.632 174.900 -0.003 0.000 1.216 48 G CA -0.515 44.583 45.100 -0.003 0.000 0.913 48 G HN 0.249 8.537 8.290 -0.003 0.000 0.535 49 S N -1.750 113.948 115.700 -0.003 0.000 1.773 49 S HA -0.159 nan 4.470 nan 0.000 0.203 49 S C 0.107 174.705 174.600 -0.003 0.000 0.762 49 S CA 0.229 58.427 58.200 -0.004 0.000 1.503 49 S CB 0.443 63.640 63.200 -0.004 0.000 0.926 49 S HN 0.086 8.395 8.310 -0.002 0.000 0.380 50 K N -0.880 119.519 120.400 -0.002 0.000 3.500 50 K HA -0.305 nan 4.320 nan 0.000 0.313 50 K C -1.298 175.302 176.600 0.001 0.000 1.338 50 K CA 1.931 58.218 56.287 -0.001 0.000 0.963 50 K CB -2.238 30.261 32.500 -0.001 0.000 1.267 50 K HN 0.083 8.332 8.250 -0.001 0.000 0.448 51 D N -2.275 118.125 120.400 0.001 0.000 2.422 51 D HA 0.114 nan 4.640 nan 0.000 0.218 51 D C 0.162 176.465 176.300 0.004 0.000 1.047 51 D CA 0.252 54.254 54.000 0.003 0.000 0.885 51 D CB 0.865 41.667 40.800 0.003 0.000 1.035 51 D HN -0.087 8.171 8.370 -0.000 0.112 0.502 52 G N -1.056 107.745 108.800 0.003 0.000 2.630 52 G HA2 -0.224 nan 3.960 nan 0.000 0.236 52 G HA3 -0.224 nan 3.960 nan 0.000 0.236 52 G C 0.054 174.956 174.900 0.003 0.000 1.248 52 G CA 0.653 45.755 45.100 0.003 0.000 0.844 52 G HN -0.631 7.659 8.290 0.001 0.000 0.588 53 E N -0.161 120.041 120.200 0.004 0.000 4.798 53 E HA -0.475 nan 4.350 nan 0.000 0.165 53 E C 1.009 177.612 176.600 0.005 0.000 1.032 53 E CA 2.745 59.147 56.400 0.003 0.000 2.424 53 E CB -1.254 28.447 29.700 0.002 0.000 1.697 53 E HN 0.562 8.962 8.360 0.004 -0.037 0.529 54 M N 0.212 119.816 119.600 0.006 0.000 2.175 54 M HA -0.273 nan 4.480 nan 0.000 0.264 54 M C 1.268 177.574 176.300 0.010 0.000 1.063 54 M CA 3.721 59.025 55.300 0.008 0.000 1.119 54 M CB 0.218 32.822 32.600 0.008 0.000 1.377 54 M HN -0.436 7.789 8.290 0.005 0.067 0.415 55 I N -1.522 119.054 120.570 0.010 0.000 2.353 55 I HA -0.441 nan 4.170 nan 0.000 0.248 55 I C 1.027 177.151 176.117 0.011 0.000 1.119 55 I CA 3.459 64.767 61.300 0.013 0.000 1.417 55 I CB -0.715 37.292 38.000 0.012 0.000 1.078 55 I HN 0.027 8.198 8.210 0.009 0.044 0.421 56 A N -2.126 120.698 122.820 0.007 0.000 1.908 56 A HA -0.332 nan 4.320 nan 0.000 0.218 56 A C 1.834 179.421 177.584 0.005 0.000 1.181 56 A CA 3.361 55.401 52.037 0.005 0.000 0.627 56 A CB -0.822 18.180 19.000 0.003 0.000 0.818 56 A HN 0.297 8.476 8.150 0.007 -0.025 0.445 57 T N -3.699 110.858 114.554 0.006 0.000 2.939 57 T HA -0.123 nan 4.350 nan 0.000 0.254 57 T C 2.094 176.798 174.700 0.007 0.000 1.041 57 T CA 2.744 64.847 62.100 0.005 0.000 1.142 57 T CB -0.272 68.599 68.868 0.005 0.000 0.874 57 T HN -0.636 7.588 8.240 0.006 0.020 0.452 58 M N 2.159 121.764 119.600 0.010 0.000 2.080 58 M HA -0.472 nan 4.480 nan 0.000 0.260 58 M C 2.097 178.405 176.300 0.013 0.000 1.068 58 M CA 4.482 59.789 55.300 0.012 0.000 1.109 58 M CB -0.254 32.355 32.600 0.016 0.000 1.342 58 M HN -0.630 7.666 8.290 0.010 0.000 0.405 59 I N -1.263 119.315 120.570 0.014 0.000 2.264 59 I HA -0.435 nan 4.170 nan 0.000 0.248 59 I C 2.114 178.234 176.117 0.005 0.000 1.111 59 I CA 4.164 65.472 61.300 0.013 0.000 1.382 59 I CB -0.402 37.605 38.000 0.012 0.000 1.060 59 I HN -0.199 8.019 8.210 0.014 0.000 0.418 60 K N -1.851 118.550 120.400 0.002 0.000 2.217 60 K HA -0.202 nan 4.320 nan 0.000 0.202 60 K C 1.105 177.702 176.600 -0.005 0.000 1.051 60 K CA 1.867 58.151 56.287 -0.004 0.000 0.952 60 K CB -0.589 31.909 32.500 -0.003 0.000 0.736 60 K HN -0.509 7.622 8.250 0.004 0.121 0.453 61 N N -4.441 114.259 118.700 -0.000 0.000 2.353 61 N HA 0.012 nan 4.740 nan 0.000 0.185 61 N C 0.651 176.163 175.510 0.004 0.000 1.098 61 N CA 0.267 53.318 53.050 0.001 0.000 0.872 61 N CB 1.098 39.588 38.487 0.005 0.000 0.970 61 N HN -0.511 7.849 8.380 0.003 0.022 0.467 62 G N -0.044 108.759 108.800 0.005 0.000 2.131 62 G HA2 -0.478 nan 3.960 nan 0.000 0.223 62 G HA3 -0.478 nan 3.960 nan 0.000 0.223 62 G C -1.030 173.885 174.900 0.025 0.000 0.990 62 G CA 0.095 45.202 45.100 0.012 0.000 0.671 62 G HN -0.298 7.831 8.290 0.005 0.164 0.521 63 E N -0.192 120.020 120.200 0.021 0.000 2.314 63 E HA 0.155 nan 4.350 nan 0.000 0.262 63 E C -0.392 176.224 176.600 0.026 0.000 1.093 63 E CA -1.438 54.975 56.400 0.021 0.000 0.908 63 E CB 1.872 31.582 29.700 0.016 0.000 1.091 63 E HN -0.130 8.206 8.360 0.017 0.034 0.425 64 I N 1.773 122.356 120.570 0.022 0.000 2.307 64 I HA -0.006 nan 4.170 nan 0.000 0.289 64 I C -0.758 175.377 176.117 0.030 0.000 1.021 64 I CA -0.540 60.776 61.300 0.026 0.000 1.224 64 I CB 0.678 38.681 38.000 0.005 0.000 1.376 64 I HN 0.136 8.355 8.210 0.015 0.000 0.470 65 V N 9.836 129.776 119.914 0.044 0.000 2.694 65 V HA -0.046 nan 4.120 nan 0.000 0.306 65 V C -1.090 175.038 176.094 0.057 0.000 1.054 65 V CA -1.636 60.692 62.300 0.047 0.000 1.161 65 V CB -0.372 31.483 31.823 0.053 0.000 0.916 65 V HN 0.470 8.689 8.190 0.050 0.000 0.490 66 P HA -0.005 nan 4.420 nan 0.000 0.265 66 P C 0.419 177.767 177.300 0.079 0.000 1.187 66 P CA 0.096 63.227 63.100 0.051 0.000 0.766 66 P CB 0.535 32.255 31.700 0.034 0.000 0.820 67 S N 3.883 119.644 115.700 0.101 0.000 2.447 67 S HA -0.310 nan 4.470 nan 0.000 0.233 67 S C 1.996 176.661 174.600 0.108 0.000 1.006 67 S CA 2.806 61.102 58.200 0.160 0.000 0.957 67 S CB -0.421 62.893 63.200 0.190 0.000 0.773 67 S HN 0.009 8.591 8.310 0.081 -0.224 0.507 68 I N 1.320 121.930 120.570 0.066 0.000 2.423 68 I HA -0.344 nan 4.170 nan 0.000 0.254 68 I C 0.850 176.982 176.117 0.025 0.000 1.151 68 I CA 2.549 63.871 61.300 0.037 0.000 1.421 68 I CB -0.122 37.892 38.000 0.024 0.000 1.079 68 I HN -0.148 8.063 8.210 0.061 0.036 0.431 69 V N -0.967 118.967 119.914 0.034 0.000 2.331 69 V HA -0.370 nan 4.120 nan 0.000 0.242 69 V C 1.871 177.976 176.094 0.018 0.000 1.034 69 V CA 4.628 66.941 62.300 0.021 0.000 1.027 69 V CB -0.642 31.196 31.823 0.025 0.000 0.667 69 V HN -0.219 7.989 8.190 0.045 0.009 0.457 70 T N 2.071 116.654 114.554 0.049 0.000 2.857 70 T HA -0.190 nan 4.350 nan 0.000 0.266 70 T C 1.771 176.439 174.700 -0.052 0.000 1.048 70 T CA 4.719 66.836 62.100 0.029 0.000 1.139 70 T CB -0.323 68.627 68.868 0.137 0.000 0.874 70 T HN -0.578 7.710 8.240 0.081 0.000 0.455 71 V N 1.162 121.078 119.914 0.003 0.000 2.667 71 V HA -0.344 nan 4.120 nan 0.000 0.252 71 V C 1.773 177.821 176.094 -0.078 0.000 1.065 71 V CA 4.416 66.699 62.300 -0.029 0.000 1.083 71 V CB -0.874 31.008 31.823 0.098 0.000 0.692 71 V HN 0.401 8.523 8.190 0.075 0.113 0.468 72 K N 0.005 120.369 120.400 -0.061 0.000 2.025 72 K HA -0.222 nan 4.320 nan 0.000 0.207 72 K C 2.137 178.679 176.600 -0.096 0.000 1.049 72 K CA 2.732 58.968 56.287 -0.084 0.000 0.933 72 K CB -0.746 31.721 32.500 -0.056 0.000 0.714 72 K HN -0.697 7.523 8.250 -0.029 0.013 0.438 73 L N -1.168 120.008 121.223 -0.078 0.000 2.083 73 L HA -0.363 nan 4.340 nan 0.000 0.209 73 L C 2.030 178.837 176.870 -0.105 0.000 1.083 73 L CA 3.047 57.840 54.840 -0.078 0.000 0.752 73 L CB -0.375 41.650 42.059 -0.056 0.000 0.899 73 L HN -0.499 7.623 8.230 -0.061 0.072 0.433 74 L N -2.250 118.894 121.223 -0.131 0.000 2.044 74 L HA -0.407 nan 4.340 nan 0.000 0.205 74 L C 1.945 178.705 176.870 -0.183 0.000 1.075 74 L CA 3.152 57.907 54.840 -0.141 0.000 0.747 74 L CB -0.475 41.498 42.059 -0.143 0.000 0.903 74 L HN -0.121 8.014 8.230 -0.135 0.013 0.435 75 K N -0.650 119.621 120.400 -0.215 0.000 2.147 75 K HA -0.433 nan 4.320 nan 0.000 0.205 75 K C 2.307 178.718 176.600 -0.315 0.000 1.049 75 K CA 3.479 59.560 56.287 -0.342 0.000 0.936 75 K CB -0.368 31.913 32.500 -0.366 0.000 0.722 75 K HN 0.008 8.149 8.250 -0.180 0.000 0.446 76 N N -0.483 118.093 118.700 -0.206 0.000 2.106 76 N HA -0.288 nan 4.740 nan 0.000 0.188 76 N C 2.285 177.723 175.510 -0.120 0.000 1.029 76 N CA 2.815 55.776 53.050 -0.148 0.000 0.848 76 N CB -0.662 37.766 38.487 -0.099 0.000 1.007 76 N HN -0.346 7.914 8.380 -0.176 0.014 0.423 77 A N 0.379 123.130 122.820 -0.114 0.000 1.902 77 A HA -0.232 nan 4.320 nan 0.000 0.217 77 A C 2.259 179.768 177.584 -0.125 0.000 1.181 77 A CA 2.842 54.836 52.037 -0.072 0.000 0.623 77 A CB -0.552 18.420 19.000 -0.047 0.000 0.818 77 A HN -0.601 7.477 8.150 -0.120 0.000 0.443 78 I N -2.466 117.902 120.570 -0.338 0.000 2.226 78 I HA -0.560 nan 4.170 nan 0.000 0.245 78 I C 2.559 178.590 176.117 -0.143 0.000 1.100 78 I CA 3.869 64.814 61.300 -0.591 0.000 1.374 78 I CB -0.332 37.287 38.000 -0.635 0.000 1.057 78 I HN 0.035 8.054 8.210 -0.319 0.000 0.413 79 D N 0.179 120.498 120.400 -0.135 0.000 2.144 79 D HA -0.200 nan 4.640 nan 0.000 0.200 79 D C 1.892 178.237 176.300 0.075 0.000 0.978 79 D CA 3.113 57.118 54.000 0.007 0.000 0.833 79 D CB -0.519 40.218 40.800 -0.105 0.000 0.961 79 D HN 0.063 8.111 8.370 -0.233 0.182 0.470 80 A N -3.044 119.800 122.820 0.040 0.000 2.119 80 A HA -0.067 nan 4.320 nan 0.000 0.217 80 A C 0.439 178.093 177.584 0.116 0.000 1.153 80 A CA 1.564 53.639 52.037 0.063 0.000 0.692 80 A CB -0.008 19.016 19.000 0.040 0.000 0.799 80 A HN -0.500 7.630 8.150 -0.008 0.015 0.458 81 N N -1.126 117.694 118.700 0.201 0.000 2.914 81 N HA 0.266 nan 4.740 nan 0.000 0.304 81 N C -1.756 173.942 175.510 0.313 0.000 1.727 81 N CA -0.550 52.667 53.050 0.278 0.000 0.986 81 N CB 0.673 39.426 38.487 0.443 0.000 1.297 81 N HN -0.564 7.755 8.380 0.192 0.177 0.490 82 Q N -0.245 119.666 119.800 0.186 0.000 2.289 82 Q HA -0.150 nan 4.340 nan 0.000 0.273 82 Q C 0.950 176.988 176.000 0.063 0.000 1.029 82 Q CA 1.957 57.838 55.803 0.130 0.000 0.896 82 Q CB -0.108 28.677 28.738 0.079 0.000 1.182 82 Q HN -0.121 8.183 8.270 0.149 0.055 0.385 83 G N 2.684 111.499 108.800 0.026 0.000 2.218 83 G HA2 -0.301 nan 3.960 nan 0.000 0.216 83 G HA3 -0.301 nan 3.960 nan 0.000 0.216 83 G C -0.699 174.132 174.900 -0.116 0.000 0.994 83 G CA -0.399 44.681 45.100 -0.034 0.000 0.637 83 G HN 0.506 8.821 8.290 0.042 0.000 0.505 84 K N 0.974 121.263 120.400 -0.185 0.000 2.123 84 K HA 0.288 nan 4.320 nan 0.000 0.248 84 K C -1.097 175.066 176.600 -0.729 0.000 0.969 84 K CA -2.094 53.889 56.287 -0.507 0.000 0.882 84 K CB 1.008 33.069 32.500 -0.731 0.000 1.080 84 K HN -0.554 7.599 8.250 -0.054 0.064 0.441 85 N N -0.536 117.556 118.700 -1.013 0.000 2.489 85 N HA 0.553 nan 4.740 nan 0.000 0.284 85 N C -1.645 173.118 175.510 -1.245 0.000 1.158 85 N CA -0.073 52.225 53.050 -1.253 0.000 0.965 85 N CB 1.719 38.910 38.487 -2.160 0.000 1.195 85 N HN 0.126 7.930 8.380 -0.960 0.000 0.506 86 F N -1.519 118.184 119.950 -0.412 0.000 2.529 86 F HA 0.561 nan 4.527 nan 0.000 0.320 86 F C -1.169 174.757 175.800 0.210 0.000 1.118 86 F CA -1.119 56.875 58.000 -0.010 0.000 0.915 86 F CB 3.631 42.643 39.000 0.021 0.000 1.161 86 F HN 0.673 8.754 8.300 -0.365 0.000 0.445 87 L N 3.576 125.081 121.223 0.470 0.000 2.270 87 L HA 0.482 nan 4.340 nan 0.000 0.286 87 L C -1.474 175.615 176.870 0.366 0.000 1.059 87 L CA -0.794 54.286 54.840 0.400 0.000 0.839 87 L CB -0.076 42.194 42.059 0.351 0.000 1.221 87 L HN 0.849 9.341 8.230 0.436 0.000 0.431 88 V N 4.459 124.543 119.914 0.282 0.000 2.348 88 V HA 0.478 nan 4.120 nan 0.000 0.270 88 V C -2.088 174.192 176.094 0.309 0.000 1.037 88 V CA -2.711 59.750 62.300 0.268 0.000 0.872 88 V CB 1.246 33.174 31.823 0.175 0.000 1.002 88 V HN 0.181 8.501 8.190 0.216 0.000 0.464 89 D N 9.666 130.240 120.400 0.291 0.000 2.280 89 D HA 0.472 nan 4.640 nan 0.000 0.236 89 D C 0.283 176.727 176.300 0.240 0.000 1.082 89 D CA -1.992 52.187 54.000 0.298 0.000 0.834 89 D CB 1.973 43.040 40.800 0.445 0.000 1.100 89 D HN 0.693 9.214 8.370 0.252 0.000 0.486 90 G N 5.973 114.904 108.800 0.218 0.000 2.137 90 G HA2 -0.413 nan 3.960 nan 0.000 0.237 90 G HA3 -0.413 nan 3.960 nan 0.000 0.237 90 G C -2.073 172.930 174.900 0.171 0.000 1.002 90 G CA 0.546 45.755 45.100 0.182 0.000 0.702 90 G HN 0.660 9.082 8.290 0.221 0.000 0.515 91 F N -0.221 119.688 119.950 -0.070 0.000 2.596 91 F HA 0.319 nan 4.527 nan 0.000 0.311 91 F C -3.522 171.892 175.800 -0.643 0.000 1.116 91 F CA -2.879 54.980 58.000 -0.235 0.000 0.957 91 F CB 3.273 42.171 39.000 -0.170 0.000 1.250 91 F HN -0.948 7.423 8.300 0.175 0.034 0.444 92 P HA 0.277 nan 4.420 nan 0.000 0.292 92 P C -1.878 175.020 177.300 -0.670 0.000 1.283 92 P CA -1.114 61.081 63.100 -1.509 0.000 0.835 92 P CB 1.123 31.936 31.700 -1.478 0.000 1.017 93 R N 0.722 120.926 120.500 -0.493 0.000 2.280 93 R HA 0.081 nan 4.340 nan 0.000 0.195 93 R C -0.748 175.425 176.300 -0.212 0.000 0.935 93 R CA 0.446 56.412 56.100 -0.224 0.000 1.033 93 R CB 0.943 31.184 30.300 -0.098 0.000 0.964 93 R HN 0.445 8.350 8.270 -0.609 0.000 0.489 94 N N -4.759 113.779 118.700 -0.270 0.000 2.277 94 N HA 0.156 nan 4.740 nan 0.000 0.286 94 N C -0.322 175.067 175.510 -0.201 0.000 1.140 94 N CA -1.339 51.596 53.050 -0.192 0.000 0.799 94 N CB 1.703 40.102 38.487 -0.147 0.000 1.596 94 N HN -0.631 7.427 8.380 -0.394 0.086 0.473 95 E N 4.723 124.829 120.200 -0.157 0.000 2.110 95 E HA -0.445 nan 4.350 nan 0.000 0.193 95 E C 0.684 177.217 176.600 -0.111 0.000 0.988 95 E CA 4.142 60.450 56.400 -0.153 0.000 0.804 95 E CB 0.226 29.841 29.700 -0.141 0.000 0.745 95 E HN 0.661 8.938 8.360 -0.139 0.000 0.458 96 E N -1.055 119.096 120.200 -0.081 0.000 2.106 96 E HA -0.320 nan 4.350 nan 0.000 0.192 96 E C 1.936 178.529 176.600 -0.011 0.000 0.984 96 E CA 3.293 59.671 56.400 -0.036 0.000 0.806 96 E CB -1.296 28.392 29.700 -0.021 0.000 0.750 96 E HN 0.529 8.839 8.360 -0.084 0.000 0.458 97 N N -0.245 118.416 118.700 -0.064 0.000 2.120 97 N HA -0.378 nan 4.740 nan 0.000 0.188 97 N C 1.828 177.324 175.510 -0.023 0.000 1.024 97 N CA 3.016 56.032 53.050 -0.057 0.000 0.852 97 N CB -0.174 38.109 38.487 -0.340 0.000 1.003 97 N HN -0.369 7.946 8.380 -0.108 0.000 0.424 98 N N 0.474 119.092 118.700 -0.136 0.000 2.142 98 N HA -0.256 nan 4.740 nan 0.000 0.186 98 N C 1.864 177.485 175.510 0.185 0.000 1.023 98 N CA 2.936 55.991 53.050 0.010 0.000 0.852 98 N CB 0.126 38.580 38.487 -0.056 0.000 0.998 98 N HN -0.177 8.083 8.380 -0.201 0.000 0.424 99 N N 0.153 118.900 118.700 0.079 0.000 2.104 99 N HA -0.381 nan 4.740 nan 0.000 0.190 99 N C 2.018 177.614 175.510 0.143 0.000 1.024 99 N CA 3.072 56.176 53.050 0.090 0.000 0.853 99 N CB 0.020 38.522 38.487 0.024 0.000 1.008 99 N HN 0.035 8.417 8.380 0.003 0.000 0.424 100 S N 0.839 116.638 115.700 0.165 0.000 2.368 100 S HA -0.355 nan 4.470 nan 0.000 0.225 100 S C 1.560 176.309 174.600 0.248 0.000 1.030 100 S CA 2.931 61.238 58.200 0.178 0.000 0.999 100 S CB 0.043 63.355 63.200 0.186 0.000 0.844 100 S HN -0.403 7.992 8.310 0.142 0.000 0.459 101 W N 1.698 123.137 121.300 0.231 0.000 2.317 101 W HA -0.400 nan 4.660 nan 0.000 0.318 101 W C 1.401 178.056 176.519 0.226 0.000 1.227 101 W CA 3.830 61.354 57.345 0.298 0.000 1.269 101 W CB 0.264 30.028 29.460 0.508 0.000 1.155 101 W HN 0.128 8.647 8.180 0.564 0.000 0.484 102 E N -3.954 116.459 120.200 0.354 0.000 2.268 102 E HA -0.390 nan 4.350 nan 0.000 0.195 102 E C 1.446 178.089 176.600 0.071 0.000 0.995 102 E CA 2.533 59.070 56.400 0.228 0.000 0.836 102 E CB -0.095 29.772 29.700 0.279 0.000 0.763 102 E HN -0.363 8.270 8.360 0.455 0.000 0.491 103 E N -3.580 116.649 120.200 0.048 0.000 2.431 103 E HA -0.061 nan 4.350 nan 0.000 0.200 103 E C 1.151 177.729 176.600 -0.036 0.000 0.995 103 E CA 1.191 57.598 56.400 0.011 0.000 0.915 103 E CB 0.487 30.203 29.700 0.026 0.000 0.930 103 E HN -0.469 7.795 8.360 0.085 0.147 0.496 104 N N -1.601 117.049 118.700 -0.083 0.000 2.294 104 N HA 0.169 nan 4.740 nan 0.000 0.186 104 N C 0.324 175.691 175.510 -0.238 0.000 1.107 104 N CA 1.112 54.081 53.050 -0.134 0.000 0.884 104 N CB 1.436 39.850 38.487 -0.121 0.000 1.030 104 N HN -0.218 8.119 8.380 -0.072 0.000 0.482 105 M N -3.827 115.553 119.600 -0.368 0.000 2.260 105 M HA 0.244 nan 4.480 nan 0.000 0.326 105 M C 0.406 176.531 176.300 -0.292 0.000 0.930 105 M CA -0.704 54.287 55.300 -0.515 0.000 1.051 105 M CB 1.477 33.300 32.600 -1.294 0.000 1.748 105 M HN -0.178 7.912 8.290 -0.334 0.000 0.606 106 K N 1.398 121.697 120.400 -0.168 0.000 2.074 106 K HA -0.323 nan 4.320 nan 0.000 0.209 106 K C 0.866 177.462 176.600 -0.007 0.000 1.048 106 K CA 3.170 59.436 56.287 -0.035 0.000 0.926 106 K CB -0.668 31.835 32.500 0.005 0.000 0.713 106 K HN -0.201 7.945 8.250 -0.173 0.000 0.444 107 D N -3.393 117.004 120.400 -0.004 0.000 2.312 107 D HA -0.177 nan 4.640 nan 0.000 0.211 107 D C -0.182 176.127 176.300 0.014 0.000 0.964 107 D CA 2.106 56.112 54.000 0.011 0.000 0.877 107 D CB -0.038 40.774 40.800 0.020 0.000 0.924 107 D HN 0.005 8.348 8.370 -0.022 0.013 0.515 108 F N -2.026 117.857 119.950 -0.113 0.000 2.419 108 F HA -0.047 nan 4.527 nan 0.000 0.283 108 F C -0.461 175.291 175.800 -0.079 0.000 1.044 108 F CA 1.452 59.385 58.000 -0.112 0.000 1.376 108 F CB 2.577 41.472 39.000 -0.174 0.000 1.131 108 F HN -0.687 7.468 8.300 0.086 0.197 0.585 109 V N -6.777 113.182 119.914 0.075 0.000 3.074 109 V HA 0.413 nan 4.120 nan 0.000 0.314 109 V C -1.842 174.300 176.094 0.080 0.000 1.117 109 V CA -3.142 59.206 62.300 0.080 0.000 1.014 109 V CB 2.707 34.644 31.823 0.189 0.000 1.057 109 V HN -0.453 7.784 8.190 0.078 0.000 0.438 110 D N -0.082 120.370 120.400 0.086 0.000 2.381 110 D HA 0.169 nan 4.640 nan 0.000 0.235 110 D C -1.217 175.155 176.300 0.120 0.000 1.068 110 D CA -1.106 52.957 54.000 0.105 0.000 0.832 110 D CB 1.980 42.828 40.800 0.079 0.000 1.101 110 D HN 0.426 8.837 8.370 0.067 0.000 0.515 111 T N 1.633 116.285 114.554 0.163 0.000 2.727 111 T HA 0.213 nan 4.350 nan 0.000 0.298 111 T C -0.207 174.522 174.700 0.049 0.000 0.942 111 T CA -1.253 60.883 62.100 0.061 0.000 0.997 111 T CB 0.086 69.020 68.868 0.109 0.000 0.917 111 T HN 0.399 8.766 8.240 0.211 0.000 0.487 112 K N 6.493 126.878 120.400 -0.024 0.000 2.020 112 K HA 0.162 nan 4.320 nan 0.000 0.206 112 K C -0.210 176.531 176.600 0.235 0.000 1.038 112 K CA 2.288 58.650 56.287 0.126 0.000 0.947 112 K CB 1.410 34.016 32.500 0.176 0.000 0.744 112 K HN 0.888 8.942 8.250 -0.147 0.107 0.442 113 F N -8.341 111.609 119.950 -0.000 0.000 2.685 113 F HA 0.542 nan 4.527 nan 0.000 0.315 113 F C -2.129 173.635 175.800 -0.061 0.000 1.126 113 F CA -2.089 55.907 58.000 -0.007 0.000 0.950 113 F CB 1.635 40.641 39.000 0.010 0.000 1.360 113 F HN -0.864 7.114 8.300 -0.537 0.000 0.469 114 V N -0.399 119.604 119.914 0.149 0.000 2.383 114 V HA 0.469 nan 4.120 nan 0.000 0.275 114 V C -1.434 174.809 176.094 0.248 0.000 1.036 114 V CA -0.702 61.652 62.300 0.091 0.000 0.889 114 V CB -0.076 31.733 31.823 -0.023 0.000 0.985 114 V HN 0.844 9.163 8.190 0.214 0.000 0.459 115 L N 8.911 130.246 121.223 0.188 0.000 2.283 115 L HA 0.563 nan 4.340 nan 0.000 0.287 115 L C -2.390 174.463 176.870 -0.028 0.000 1.073 115 L CA -0.895 54.011 54.840 0.110 0.000 0.822 115 L CB 1.261 43.356 42.059 0.059 0.000 1.186 115 L HN 1.050 9.233 8.230 0.098 0.105 0.436 116 F N 9.882 129.710 119.950 -0.203 0.000 2.361 116 F HA 0.541 nan 4.527 nan 0.000 0.364 116 F C -2.090 173.583 175.800 -0.212 0.000 1.117 116 F CA -3.278 54.641 58.000 -0.135 0.000 1.071 116 F CB 1.957 40.960 39.000 0.004 0.000 1.188 116 F HN 0.969 9.322 8.300 0.087 0.000 0.464 117 F N 9.365 129.198 119.950 -0.195 0.000 2.405 117 F HA 0.056 nan 4.527 nan 0.000 0.358 117 F C -0.658 174.715 175.800 -0.712 0.000 1.151 117 F CA -1.048 56.746 58.000 -0.343 0.000 1.161 117 F CB -0.655 38.265 39.000 -0.133 0.000 1.245 117 F HN 0.037 8.296 8.300 -0.068 0.000 0.545 118 D N 4.878 124.864 120.400 -0.690 0.000 2.312 118 D HA 0.030 nan 4.640 nan 0.000 0.252 118 D C -1.762 174.400 176.300 -0.229 0.000 1.150 118 D CA -0.043 53.570 54.000 -0.644 0.000 0.870 118 D CB 1.729 42.256 40.800 -0.454 0.000 1.153 118 D HN -0.229 7.840 8.370 -0.503 0.000 0.457 119 C N 4.979 124.185 119.300 -0.156 0.000 2.985 119 C HA 0.348 nan 4.460 nan 0.000 0.332 119 C C -2.485 172.460 174.990 -0.075 0.000 1.164 119 C CA -3.521 55.444 59.018 -0.089 0.000 1.347 119 C CB 2.304 29.997 27.740 -0.078 0.000 1.764 119 C HN 0.197 8.334 8.230 -0.155 0.000 0.489 120 P HA 0.174 nan 4.420 nan 0.000 0.271 120 P C -0.110 177.122 177.300 -0.114 0.000 1.216 120 P CA -0.317 62.737 63.100 -0.077 0.000 0.776 120 P CB 0.705 32.375 31.700 -0.051 0.000 0.881 121 E N 3.648 123.720 120.200 -0.214 0.000 2.153 121 E HA -0.405 nan 4.350 nan 0.000 0.194 121 E C 1.959 178.492 176.600 -0.111 0.000 0.988 121 E CA 3.797 59.961 56.400 -0.393 0.000 0.811 121 E CB -0.251 29.016 29.700 -0.721 0.000 0.746 121 E HN 0.558 8.796 8.360 -0.203 0.000 0.466 122 E N -3.221 116.940 120.200 -0.065 0.000 2.152 122 E HA -0.146 nan 4.350 nan 0.000 0.192 122 E C 2.189 178.805 176.600 0.027 0.000 0.983 122 E CA 2.521 58.924 56.400 0.004 0.000 0.818 122 E CB -1.199 28.496 29.700 -0.008 0.000 0.758 122 E HN 0.516 8.792 8.360 -0.088 0.031 0.467 123 V N -2.587 117.331 119.914 0.007 0.000 2.535 123 V HA -0.091 nan 4.120 nan 0.000 0.246 123 V C 1.493 177.606 176.094 0.032 0.000 1.045 123 V CA 2.971 65.277 62.300 0.010 0.000 1.058 123 V CB -0.742 31.075 31.823 -0.011 0.000 0.689 123 V HN -0.623 7.446 8.190 -0.017 0.111 0.461 124 M N -0.474 119.161 119.600 0.059 0.000 2.213 124 M HA -0.439 nan 4.480 nan 0.000 0.263 124 M C 2.310 178.693 176.300 0.139 0.000 1.062 124 M CA 4.374 59.737 55.300 0.105 0.000 1.105 124 M CB -0.520 32.190 32.600 0.184 0.000 1.385 124 M HN -0.172 8.140 8.290 0.037 0.000 0.417 125 T N 2.234 116.909 114.554 0.202 0.000 2.737 125 T HA -0.319 nan 4.350 nan 0.000 0.265 125 T C 2.319 177.057 174.700 0.065 0.000 1.038 125 T CA 5.018 67.211 62.100 0.155 0.000 1.144 125 T CB -0.723 68.262 68.868 0.196 0.000 0.866 125 T HN -0.139 8.212 8.240 0.215 0.017 0.434 126 Q N 0.907 120.739 119.800 0.053 0.000 2.084 126 Q HA -0.282 nan 4.340 nan 0.000 0.202 126 Q C 2.432 178.439 176.000 0.012 0.000 0.978 126 Q CA 2.872 58.690 55.803 0.025 0.000 0.844 126 Q CB -0.874 27.875 28.738 0.018 0.000 0.898 126 Q HN -0.474 7.833 8.270 0.063 0.000 0.426 127 R N -1.149 119.357 120.500 0.010 0.000 2.105 127 R HA -0.307 nan 4.340 nan 0.000 0.239 127 R C 2.739 179.034 176.300 -0.009 0.000 1.135 127 R CA 3.124 59.221 56.100 -0.005 0.000 0.967 127 R CB -0.329 29.964 30.300 -0.012 0.000 0.861 127 R HN 0.103 8.385 8.270 0.020 0.000 0.442 128 L N -0.771 120.449 121.223 -0.006 0.000 2.095 128 L HA -0.109 nan 4.340 nan 0.000 0.204 128 L C 1.887 178.745 176.870 -0.020 0.000 1.080 128 L CA 2.160 56.988 54.840 -0.020 0.000 0.759 128 L CB -0.543 41.493 42.059 -0.038 0.000 0.914 128 L HN -0.455 7.676 8.230 0.007 0.104 0.439 129 L N -1.167 120.049 121.223 -0.012 0.000 2.141 129 L HA -0.502 nan 4.340 nan 0.000 0.209 129 L C 2.232 179.097 176.870 -0.009 0.000 1.094 129 L CA 3.443 58.277 54.840 -0.010 0.000 0.763 129 L CB -0.623 41.435 42.059 -0.002 0.000 0.908 129 L HN 0.061 8.288 8.230 -0.004 0.000 0.437 130 K N -1.176 119.219 120.400 -0.008 0.000 2.097 130 K HA -0.353 nan 4.320 nan 0.000 0.205 130 K C 2.167 178.760 176.600 -0.012 0.000 1.050 130 K CA 3.218 59.500 56.287 -0.009 0.000 0.938 130 K CB -0.225 32.269 32.500 -0.009 0.000 0.718 130 K HN 0.170 8.407 8.250 -0.006 0.009 0.442 131 R N -1.530 118.961 120.500 -0.014 0.000 2.075 131 R HA -0.228 nan 4.340 nan 0.000 0.232 131 R C 2.386 178.678 176.300 -0.014 0.000 1.126 131 R CA 2.938 59.029 56.100 -0.015 0.000 0.963 131 R CB -0.061 30.228 30.300 -0.018 0.000 0.858 131 R HN -0.605 7.553 8.270 -0.015 0.103 0.435 132 G N -2.570 106.221 108.800 -0.015 0.000 2.511 132 G HA2 -0.174 nan 3.960 nan 0.000 0.217 132 G HA3 -0.174 nan 3.960 nan 0.000 0.217 132 G C 0.829 175.722 174.900 -0.011 0.000 1.133 132 G CA 1.010 46.101 45.100 -0.014 0.000 0.792 132 G HN -0.101 8.180 8.290 -0.016 0.000 0.539 133 E N 1.347 121.540 120.200 -0.010 0.000 2.409 133 E HA -0.177 nan 4.350 nan 0.000 0.198 133 E C 0.218 176.813 176.600 -0.008 0.000 1.024 133 E CA 1.679 58.075 56.400 -0.008 0.000 0.861 133 E CB -0.060 29.635 29.700 -0.007 0.000 0.788 133 E HN -0.477 7.758 8.360 -0.011 0.119 0.521 134 S N -0.379 115.315 115.700 -0.009 0.000 2.457 134 S HA 0.136 nan 4.470 nan 0.000 0.237 134 S C -1.267 173.327 174.600 -0.009 0.000 1.213 134 S CA -0.809 57.386 58.200 -0.008 0.000 1.218 134 S CB -0.015 63.180 63.200 -0.009 0.000 0.922 134 S HN -0.800 7.376 8.310 -0.010 0.128 0.488 135 S N -0.786 114.909 115.700 -0.009 0.000 3.294 135 S HA -0.425 nan 4.470 nan 0.000 0.361 135 S C 0.993 175.588 174.600 -0.008 0.000 0.935 135 S CA 0.080 58.275 58.200 -0.008 0.000 1.263 135 S CB -1.495 61.700 63.200 -0.007 0.000 0.891 135 S HN -0.042 8.129 8.310 -0.008 0.133 0.487 136 G N 2.352 111.146 108.800 -0.010 0.000 2.705 136 G HA2 -0.235 nan 3.960 nan 0.000 0.214 136 G HA3 -0.235 nan 3.960 nan 0.000 0.214 136 G C -0.292 174.603 174.900 -0.009 0.000 1.321 136 G CA 0.601 45.695 45.100 -0.009 0.000 0.826 136 G HN 0.109 8.369 8.290 -0.011 0.023 0.595 137 R N -0.693 119.800 120.500 -0.011 0.000 2.810 137 R HA 0.220 nan 4.340 nan 0.000 0.245 137 R C -0.295 175.997 176.300 -0.013 0.000 1.168 137 R CA -1.048 55.046 56.100 -0.011 0.000 1.096 137 R CB 1.756 32.048 30.300 -0.012 0.000 1.259 137 R HN -0.434 7.987 8.270 -0.013 -0.159 0.518 138 S N -0.957 114.735 115.700 -0.013 0.000 2.511 138 S HA 0.031 nan 4.470 nan 0.000 0.214 138 S C 0.113 174.701 174.600 -0.020 0.000 0.997 138 S CA 0.688 58.879 58.200 -0.014 0.000 0.908 138 S CB 0.745 63.939 63.200 -0.011 0.000 0.803 138 S HN -0.009 8.294 8.310 -0.011 0.000 0.504 139 D N 0.842 121.229 120.400 -0.022 0.000 2.350 139 D HA -0.002 nan 4.640 nan 0.000 0.216 139 D C -0.458 175.815 176.300 -0.045 0.000 0.968 139 D CA 1.106 55.087 54.000 -0.032 0.000 0.894 139 D CB 0.109 40.892 40.800 -0.029 0.000 0.909 139 D HN 0.005 8.364 8.370 -0.018 0.000 0.520 140 D N -3.581 116.797 120.400 -0.037 0.000 3.134 140 D HA 0.055 nan 4.640 nan 0.000 0.248 140 D C -1.333 174.943 176.300 -0.040 0.000 1.273 140 D CA -1.013 52.962 54.000 -0.043 0.000 0.904 140 D CB -1.762 39.019 40.800 -0.031 0.000 1.089 140 D HN 0.071 8.322 8.370 -0.029 0.102 0.478 141 N N -2.541 116.131 118.700 -0.046 0.000 2.653 141 N HA 0.177 nan 4.740 nan 0.000 0.294 141 N C 0.183 175.661 175.510 -0.053 0.000 1.305 141 N CA -1.074 51.953 53.050 -0.039 0.000 0.827 141 N CB 2.128 40.598 38.487 -0.029 0.000 1.415 141 N HN -0.685 7.567 8.380 -0.053 0.096 0.546 142 I N -1.794 118.754 120.570 -0.038 0.000 2.500 142 I HA -0.296 nan 4.170 nan 0.000 0.252 142 I C 1.634 177.724 176.117 -0.045 0.000 1.142 142 I CA 3.004 64.282 61.300 -0.037 0.000 1.451 142 I CB -0.222 37.773 38.000 -0.009 0.000 1.093 142 I HN 0.360 8.554 8.210 -0.026 0.000 0.430 143 E N -0.391 119.789 120.200 -0.035 0.000 2.106 143 E HA -0.318 nan 4.350 nan 0.000 0.192 143 E C 2.427 178.998 176.600 -0.048 0.000 0.984 143 E CA 3.369 59.752 56.400 -0.028 0.000 0.806 143 E CB -0.689 29.000 29.700 -0.017 0.000 0.750 143 E HN -0.318 8.156 8.360 -0.030 -0.132 0.458 144 S N 0.065 115.726 115.700 -0.065 0.000 2.371 144 S HA -0.232 nan 4.470 nan 0.000 0.224 144 S C 2.053 176.560 174.600 -0.155 0.000 1.029 144 S CA 2.996 61.147 58.200 -0.083 0.000 0.978 144 S CB -0.134 63.023 63.200 -0.070 0.000 0.833 144 S HN -0.397 8.185 8.310 -0.058 -0.307 0.466 145 I N 2.365 122.804 120.570 -0.218 0.000 2.208 145 I HA -0.541 nan 4.170 nan 0.000 0.245 145 I C 1.674 177.409 176.117 -0.636 0.000 1.097 145 I CA 4.070 65.100 61.300 -0.451 0.000 1.363 145 I CB -0.191 37.558 38.000 -0.418 0.000 1.051 145 I HN -0.099 8.014 8.210 -0.162 0.000 0.413 146 K N -1.314 118.907 120.400 -0.297 0.000 2.148 146 K HA -0.281 nan 4.320 nan 0.000 0.204 146 K C 2.696 179.298 176.600 0.004 0.000 1.050 146 K CA 2.313 58.559 56.287 -0.070 0.000 0.942 146 K CB -0.822 31.704 32.500 0.043 0.000 0.724 146 K HN -0.323 7.812 8.250 -0.191 0.000 0.446 147 K N -0.190 120.187 120.400 -0.038 0.000 2.057 147 K HA -0.303 nan 4.320 nan 0.000 0.206 147 K C 2.727 179.342 176.600 0.024 0.000 1.050 147 K CA 3.386 59.676 56.287 0.005 0.000 0.935 147 K CB -0.153 32.341 32.500 -0.010 0.000 0.715 147 K HN -0.541 7.665 8.250 -0.073 0.000 0.439 148 R N -0.863 119.611 120.500 -0.042 0.000 2.092 148 R HA -0.272 nan 4.340 nan 0.000 0.231 148 R C 2.619 179.019 176.300 0.167 0.000 1.119 148 R CA 3.257 59.363 56.100 0.010 0.000 0.970 148 R CB -0.163 30.085 30.300 -0.088 0.000 0.864 148 R HN -0.403 7.792 8.270 -0.125 0.000 0.440 149 F N -0.417 119.588 119.950 0.091 0.000 2.095 149 F HA -0.325 nan 4.527 nan 0.000 0.298 149 F C 2.280 178.173 175.800 0.156 0.000 1.104 149 F CA 1.664 59.739 58.000 0.124 0.000 1.232 149 F CB -0.984 38.062 39.000 0.076 0.000 0.987 149 F HN 0.171 8.389 8.300 -0.136 0.000 0.475 150 N N -1.608 117.270 118.700 0.297 0.000 2.142 150 N HA -0.265 nan 4.740 nan 0.000 0.186 150 N C 2.219 177.812 175.510 0.139 0.000 1.023 150 N CA 3.573 56.731 53.050 0.180 0.000 0.852 150 N CB 0.181 38.739 38.487 0.118 0.000 0.998 150 N HN -0.371 8.166 8.380 0.263 0.000 0.424 151 T N 3.061 117.699 114.554 0.140 0.000 2.777 151 T HA -0.273 nan 4.350 nan 0.000 0.266 151 T C 1.887 176.648 174.700 0.100 0.000 1.040 151 T CA 4.677 66.835 62.100 0.096 0.000 1.141 151 T CB -0.563 68.358 68.868 0.088 0.000 0.868 151 T HN -0.516 7.813 8.240 0.148 0.000 0.444 152 F N 2.353 122.351 119.950 0.079 0.000 2.126 152 F HA -0.461 nan 4.527 nan 0.000 0.299 152 F C 0.677 176.510 175.800 0.055 0.000 1.096 152 F CA 3.846 61.894 58.000 0.081 0.000 1.255 152 F CB 0.270 39.363 39.000 0.155 0.000 0.997 152 F HN 0.101 8.621 8.300 0.367 0.000 0.479 153 N N -1.355 117.393 118.700 0.080 0.000 2.216 153 N HA -0.229 nan 4.740 nan 0.000 0.183 153 N C 1.975 177.435 175.510 -0.083 0.000 1.017 153 N CA 2.784 55.836 53.050 0.004 0.000 0.861 153 N CB 0.003 38.553 38.487 0.105 0.000 0.986 153 N HN -0.372 8.048 8.380 0.239 0.103 0.428 154 V N -0.716 119.168 119.914 -0.050 0.000 2.446 154 V HA -0.121 nan 4.120 nan 0.000 0.244 154 V C 1.190 177.224 176.094 -0.100 0.000 1.039 154 V CA 2.888 65.154 62.300 -0.057 0.000 1.045 154 V CB 0.294 32.106 31.823 -0.020 0.000 0.681 154 V HN 0.118 8.305 8.190 -0.006 0.000 0.459 155 Q N -4.146 115.579 119.800 -0.124 0.000 2.462 155 Q HA 0.097 nan 4.340 nan 0.000 0.224 155 Q C 1.599 177.469 176.000 -0.217 0.000 0.911 155 Q CA 2.090 57.809 55.803 -0.140 0.000 0.925 155 Q CB 1.867 30.547 28.738 -0.097 0.000 1.063 155 Q HN 0.055 8.257 8.270 -0.113 0.000 0.572 156 T N -0.507 113.848 114.554 -0.331 0.000 3.057 156 T HA 0.072 nan 4.350 nan 0.000 0.254 156 T C 1.526 175.897 174.700 -0.550 0.000 1.094 156 T CA 2.316 64.166 62.100 -0.417 0.000 1.088 156 T CB -0.237 68.416 68.868 -0.358 0.000 0.934 156 T HN -0.431 7.499 8.240 -0.351 0.099 0.497 157 K N 1.912 121.933 120.400 -0.633 0.000 2.360 157 K HA -0.228 nan 4.320 nan 0.000 0.201 157 K C 1.895 178.328 176.600 -0.279 0.000 1.046 157 K CA 3.130 59.136 56.287 -0.468 0.000 0.945 157 K CB -0.388 31.902 32.500 -0.349 0.000 0.750 157 K HN -0.109 7.747 8.250 -0.656 0.000 0.464 158 L N -2.194 118.893 121.223 -0.228 0.000 2.209 158 L HA -0.081 nan 4.340 nan 0.000 0.207 158 L C 2.049 178.847 176.870 -0.119 0.000 1.094 158 L CA 2.674 57.423 54.840 -0.152 0.000 0.790 158 L CB -0.923 41.056 42.059 -0.133 0.000 0.932 158 L HN -0.685 7.353 8.230 -0.253 0.040 0.447 159 V N 0.924 120.757 119.914 -0.135 0.000 2.407 159 V HA -0.426 nan 4.120 nan 0.000 0.248 159 V C 2.255 178.392 176.094 0.073 0.000 1.055 159 V CA 4.278 66.554 62.300 -0.041 0.000 1.049 159 V CB -0.616 31.155 31.823 -0.086 0.000 0.662 159 V HN -0.818 7.260 8.190 -0.188 0.000 0.455 160 I N -0.943 119.575 120.570 -0.087 0.000 2.226 160 I HA -0.527 nan 4.170 nan 0.000 0.245 160 I C 1.145 177.217 176.117 -0.076 0.000 1.100 160 I CA 4.208 65.435 61.300 -0.122 0.000 1.374 160 I CB 0.118 37.871 38.000 -0.412 0.000 1.057 160 I HN -0.491 7.590 8.210 -0.190 0.015 0.413 161 D N -3.789 116.545 120.400 -0.111 0.000 2.339 161 D HA -0.170 nan 4.640 nan 0.000 0.217 161 D C 1.472 177.682 176.300 -0.151 0.000 1.050 161 D CA 1.257 55.187 54.000 -0.118 0.000 0.856 161 D CB -0.463 40.270 40.800 -0.112 0.000 0.922 161 D HN -0.556 7.734 8.370 -0.133 0.000 0.518 162 H N 1.963 120.901 119.070 -0.220 0.000 2.333 162 H HA -0.290 nan 4.556 nan 0.000 0.302 162 H C 1.353 176.348 175.328 -0.556 0.000 1.075 162 H CA 3.985 59.817 56.048 -0.360 0.000 1.348 162 H CB 0.630 30.212 29.762 -0.300 0.000 1.393 162 H HN -0.639 7.513 8.280 0.010 0.134 0.509 163 Y N -2.282 117.795 120.300 -0.371 0.000 2.439 163 Y HA -0.238 nan 4.550 nan 0.000 0.292 163 Y C 1.771 177.495 175.900 -0.294 0.000 1.130 163 Y CA 3.018 60.941 58.100 -0.296 0.000 1.254 163 Y CB -0.181 38.286 38.460 0.012 0.000 1.000 163 Y HN -0.230 8.084 8.280 0.056 0.000 0.554 164 N N -1.423 117.185 118.700 -0.153 0.000 2.457 164 N HA -0.153 nan 4.740 nan 0.000 0.180 164 N C 1.998 177.363 175.510 -0.242 0.000 1.050 164 N CA 1.967 54.937 53.050 -0.133 0.000 0.906 164 N CB -0.239 38.194 38.487 -0.091 0.000 0.968 164 N HN -0.144 8.021 8.380 -0.144 0.129 0.445 165 K N -0.633 119.457 120.400 -0.517 0.000 2.209 165 K HA -0.236 nan 4.320 nan 0.000 0.204 165 K C 0.642 177.021 176.600 -0.368 0.000 1.048 165 K CA 2.546 58.503 56.287 -0.550 0.000 0.940 165 K CB -0.017 31.980 32.500 -0.838 0.000 0.729 165 K HN -0.572 7.141 8.250 -0.650 0.147 0.451 166 F N -3.465 116.434 119.950 -0.085 0.000 2.684 166 F HA 0.235 nan 4.527 nan 0.000 0.298 166 F C -1.391 174.417 175.800 0.014 0.000 1.120 166 F CA -3.000 54.977 58.000 -0.038 0.000 1.332 166 F CB -1.075 37.895 39.000 -0.050 0.000 0.986 166 F HN -0.869 6.907 8.300 -0.828 0.028 0.524 167 D N -1.520 118.932 120.400 0.087 0.000 2.708 167 D HA -0.384 nan 4.640 nan 0.000 0.236 167 D C -0.480 175.889 176.300 0.114 0.000 1.146 167 D CA 1.721 55.764 54.000 0.073 0.000 0.662 167 D CB -1.011 39.828 40.800 0.065 0.000 1.059 167 D HN -0.339 7.842 8.370 -0.007 0.185 0.428 168 K N -4.583 115.913 120.400 0.160 0.000 2.478 168 K HA 0.210 nan 4.320 nan 0.000 0.205 168 K C -2.012 174.717 176.600 0.215 0.000 1.033 168 K CA -0.561 55.871 56.287 0.242 0.000 1.091 168 K CB 1.092 33.839 32.500 0.413 0.000 0.844 168 K HN -0.076 8.246 8.250 0.121 0.000 0.507 169 V N 0.194 120.189 119.914 0.136 0.000 2.409 169 V HA 0.439 nan 4.120 nan 0.000 0.291 169 V C -0.718 175.428 176.094 0.086 0.000 1.020 169 V CA -1.437 60.939 62.300 0.127 0.000 0.848 169 V CB 0.964 32.839 31.823 0.087 0.000 0.990 169 V HN -0.274 7.914 8.190 0.097 0.060 0.430 170 K N 6.967 127.425 120.400 0.096 0.000 2.240 170 K HA 0.396 nan 4.320 nan 0.000 0.271 170 K C -1.662 174.974 176.600 0.060 0.000 1.018 170 K CA -2.255 54.034 56.287 0.003 0.000 0.874 170 K CB 1.230 33.648 32.500 -0.136 0.000 1.098 170 K HN 0.718 9.083 8.250 0.192 0.000 0.458 171 I N 4.766 125.369 120.570 0.055 0.000 2.336 171 I HA 0.441 nan 4.170 nan 0.000 0.292 171 I C -0.383 175.722 176.117 -0.019 0.000 0.991 171 I CA -0.615 60.722 61.300 0.062 0.000 1.227 171 I CB 1.364 39.447 38.000 0.139 0.000 1.366 171 I HN 0.373 8.602 8.210 0.033 0.000 0.466 172 I N 8.134 128.657 120.570 -0.078 0.000 2.411 172 I HA 0.401 nan 4.170 nan 0.000 0.284 172 I C -1.966 174.180 176.117 0.049 0.000 1.012 172 I CA -3.506 57.799 61.300 0.009 0.000 1.119 172 I CB 2.842 40.889 38.000 0.079 0.000 1.261 172 I HN 0.521 8.629 8.210 -0.170 0.000 0.448 173 P HA 0.038 nan 4.420 nan 0.000 0.266 173 P C -1.227 176.095 177.300 0.036 0.000 1.215 173 P CA -0.049 63.050 63.100 -0.002 0.000 0.763 173 P CB -0.177 31.518 31.700 -0.008 0.000 0.806 174 A N 3.485 126.314 122.820 0.015 0.000 2.423 174 A HA 0.001 nan 4.320 nan 0.000 0.246 174 A C 0.505 178.060 177.584 -0.048 0.000 1.278 174 A CA 0.124 52.151 52.037 -0.016 0.000 0.903 174 A CB 0.056 19.028 19.000 -0.048 0.000 0.997 174 A HN 0.819 8.845 8.150 -0.025 0.108 0.510 175 N N -0.828 117.852 118.700 -0.033 0.000 2.597 175 N HA -0.028 nan 4.740 nan 0.000 0.269 175 N C -1.355 174.140 175.510 -0.025 0.000 1.204 175 N CA -0.440 52.590 53.050 -0.033 0.000 0.947 175 N CB -0.939 37.531 38.487 -0.028 0.000 1.258 175 N HN 0.398 8.687 8.380 -0.025 0.076 0.508 176 R N -2.127 118.356 120.500 -0.028 0.000 2.987 176 R HA 0.308 nan 4.340 nan 0.000 0.248 176 R C -2.022 174.262 176.300 -0.028 0.000 1.264 176 R CA -2.151 53.936 56.100 -0.021 0.000 1.026 176 R CB 3.168 33.461 30.300 -0.011 0.000 1.286 176 R HN -0.791 7.343 8.270 -0.038 0.114 0.483 177 D N -0.500 119.889 120.400 -0.020 0.000 2.372 177 D HA -0.010 nan 4.640 nan 0.000 0.243 177 D C 1.496 177.784 176.300 -0.021 0.000 1.121 177 D CA -0.096 53.891 54.000 -0.021 0.000 0.898 177 D CB 1.807 42.600 40.800 -0.012 0.000 1.202 177 D HN 0.037 8.399 8.370 -0.013 0.000 0.428 178 V N -2.096 117.799 119.914 -0.032 0.000 2.317 178 V HA -0.375 nan 4.120 nan 0.000 0.251 178 V C 1.759 177.866 176.094 0.023 0.000 1.065 178 V CA 3.235 65.514 62.300 -0.034 0.000 1.049 178 V CB -0.426 31.365 31.823 -0.053 0.000 0.651 178 V HN 0.501 8.669 8.190 -0.036 0.000 0.450 179 N N -0.813 117.905 118.700 0.032 0.000 2.270 179 N HA -0.175 nan 4.740 nan 0.000 0.181 179 N C 2.188 177.737 175.510 0.065 0.000 1.016 179 N CA 2.850 55.943 53.050 0.072 0.000 0.870 179 N CB -0.310 38.204 38.487 0.045 0.000 0.979 179 N HN -0.467 8.163 8.380 0.010 -0.244 0.431 180 E N 1.284 121.503 120.200 0.032 0.000 2.047 180 E HA -0.246 nan 4.350 nan 0.000 0.191 180 E C 2.627 179.243 176.600 0.025 0.000 0.987 180 E CA 3.098 59.510 56.400 0.020 0.000 0.799 180 E CB 0.173 29.877 29.700 0.008 0.000 0.752 180 E HN -0.200 8.362 8.360 0.020 -0.190 0.449 181 V N -0.418 119.514 119.914 0.029 0.000 2.358 181 V HA -0.327 nan 4.120 nan 0.000 0.246 181 V C 1.754 177.899 176.094 0.086 0.000 1.047 181 V CA 4.172 66.499 62.300 0.044 0.000 1.035 181 V CB -0.760 31.052 31.823 -0.018 0.000 0.658 181 V HN -0.043 8.157 8.190 0.017 0.000 0.452 182 Y N -0.214 120.078 120.300 -0.013 0.000 2.373 182 Y HA -0.429 nan 4.550 nan 0.000 0.293 182 Y C 1.373 177.295 175.900 0.037 0.000 1.129 182 Y CA 2.242 60.344 58.100 0.004 0.000 1.226 182 Y CB -0.042 38.404 38.460 -0.024 0.000 1.000 182 Y HN 0.163 8.436 8.280 0.164 0.106 0.549 183 N N -1.240 117.375 118.700 -0.142 0.000 2.149 183 N HA -0.385 nan 4.740 nan 0.000 0.188 183 N C 1.955 177.371 175.510 -0.157 0.000 1.019 183 N CA 4.001 56.949 53.050 -0.170 0.000 0.857 183 N CB -0.219 38.238 38.487 -0.051 0.000 0.997 183 N HN -0.398 7.983 8.380 0.002 0.000 0.426 184 D N 0.932 121.281 120.400 -0.085 0.000 2.123 184 D HA -0.133 nan 4.640 nan 0.000 0.200 184 D C 2.411 178.687 176.300 -0.040 0.000 0.976 184 D CA 2.905 56.882 54.000 -0.038 0.000 0.831 184 D CB -0.132 40.678 40.800 0.015 0.000 0.974 184 D HN -0.662 7.670 8.370 -0.050 0.007 0.469 185 V N 1.107 120.987 119.914 -0.058 0.000 2.255 185 V HA -0.452 nan 4.120 nan 0.000 0.247 185 V C 1.794 177.810 176.094 -0.130 0.000 1.051 185 V CA 4.633 66.914 62.300 -0.032 0.000 1.018 185 V CB -0.571 31.276 31.823 0.040 0.000 0.641 185 V HN -0.347 7.750 8.190 -0.049 0.063 0.445 186 E N -1.387 118.564 120.200 -0.415 0.000 2.051 186 E HA -0.470 nan 4.350 nan 0.000 0.192 186 E C 2.321 178.980 176.600 0.099 0.000 0.991 186 E CA 3.595 59.907 56.400 -0.146 0.000 0.799 186 E CB -0.150 29.348 29.700 -0.338 0.000 0.748 186 E HN 0.451 8.371 8.360 -0.734 0.000 0.449 187 N N -0.494 118.203 118.700 -0.005 0.000 2.166 187 N HA -0.275 nan 4.740 nan 0.000 0.186 187 N C 2.556 178.091 175.510 0.041 0.000 1.019 187 N CA 2.774 55.841 53.050 0.029 0.000 0.856 187 N CB -0.324 38.155 38.487 -0.013 0.000 0.993 187 N HN -0.501 7.819 8.380 -0.099 0.000 0.426 188 L N 0.863 122.110 121.223 0.039 0.000 1.970 188 L HA -0.349 nan 4.340 nan 0.000 0.212 188 L C 1.506 178.389 176.870 0.022 0.000 1.071 188 L CA 3.472 58.316 54.840 0.008 0.000 0.751 188 L CB -0.297 41.779 42.059 0.029 0.000 0.889 188 L HN -0.247 8.000 8.230 0.029 0.000 0.432 189 F N -2.126 117.765 119.950 -0.099 0.000 2.202 189 F HA -0.488 nan 4.527 nan 0.000 0.301 189 F C 2.113 177.943 175.800 0.051 0.000 1.082 189 F CA 4.103 62.037 58.000 -0.109 0.000 1.313 189 F CB -0.623 37.900 39.000 -0.796 0.000 1.024 189 F HN -0.183 8.356 8.300 0.400 0.000 0.495 190 K N -1.671 118.897 120.400 0.280 0.000 2.148 190 K HA -0.312 nan 4.320 nan 0.000 0.204 190 K C 2.924 179.556 176.600 0.052 0.000 1.050 190 K CA 3.201 59.633 56.287 0.242 0.000 0.942 190 K CB -0.234 32.395 32.500 0.214 0.000 0.724 190 K HN 0.094 8.413 8.250 0.280 0.100 0.446 191 S N -0.560 115.126 115.700 -0.022 0.000 2.470 191 S HA -0.113 nan 4.470 nan 0.000 0.225 191 S C 1.334 175.818 174.600 -0.194 0.000 1.006 191 S CA 2.795 60.941 58.200 -0.090 0.000 0.934 191 S CB 0.168 63.316 63.200 -0.087 0.000 0.778 191 S HN -0.327 7.855 8.310 -0.001 0.127 0.517 192 M N -0.713 118.702 119.600 -0.309 0.000 2.619 192 M HA 0.038 nan 4.480 nan 0.000 0.251 192 M C 0.393 176.231 176.300 -0.771 0.000 1.106 192 M CA -1.129 53.837 55.300 -0.557 0.000 1.086 192 M CB -0.896 31.287 32.600 -0.695 0.000 1.465 192 M HN -0.157 7.859 8.290 -0.243 0.128 0.506 193 G N -2.840 105.688 108.800 -0.453 0.000 2.131 193 G HA2 -0.352 nan 3.960 nan 0.000 0.223 193 G HA3 -0.352 nan 3.960 nan 0.000 0.223 193 G C -0.550 174.275 174.900 -0.125 0.000 0.990 193 G CA 0.094 45.029 45.100 -0.274 0.000 0.671 193 G HN -0.583 7.346 8.290 -0.276 0.196 0.521 194 F N 0.000 120.064 119.950 0.189 0.000 2.286 194 F HA 0.000 nan 4.527 nan 0.000 0.279 194 F CA 0.000 58.202 58.000 0.336 0.000 1.383 194 F CB 0.000 39.150 39.000 0.250 0.000 1.145 194 F HN 0.000 8.253 8.300 -0.078 0.000 0.574