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 3knn_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIXRRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.896 174.900 -0.007 0.000 0.946 2 G CA 0.000 45.101 45.100 0.001 0.000 0.502 3 N N -0.289 118.405 118.700 -0.011 0.000 2.539 3 N HA -0.029 4.711 4.740 0.000 0.000 0.326 3 N C 0.200 175.689 175.510 -0.035 0.000 0.622 3 N CA -0.066 52.970 53.050 -0.023 0.000 1.237 3 N CB -0.157 38.315 38.487 -0.025 0.000 1.806 3 N HN 0.191 nan 8.380 nan 0.000 1.552 4 K N 2.447 122.826 120.400 -0.035 0.000 4.292 4 K HA -0.185 4.135 4.320 0.000 0.000 0.406 4 K C 1.097 177.648 176.600 -0.081 0.000 0.806 4 K CA 0.500 56.755 56.287 -0.053 0.000 0.847 4 K CB -0.522 31.950 32.500 -0.047 0.000 1.958 4 K HN 0.406 nan 8.250 nan 0.000 0.291 5 I N 0.353 120.851 120.570 -0.120 0.000 4.049 5 I HA -0.321 3.849 4.170 0.000 0.000 0.119 5 I C 0.970 177.077 176.117 -0.017 0.000 0.741 5 I CA 1.561 62.785 61.300 -0.127 0.000 0.998 5 I CB -0.709 37.098 38.000 -0.322 0.000 0.801 5 I HN 0.885 nan 8.210 nan 0.000 0.322 6 H N -0.005 118.967 119.070 -0.163 0.000 5.982 6 H HA 0.086 4.642 4.556 0.000 0.000 0.863 6 H C -2.362 172.937 175.328 -0.047 0.000 1.989 6 H CA -0.482 55.457 56.048 -0.181 0.000 1.466 6 H CB 0.468 30.169 29.762 -0.102 0.000 4.422 6 H HN 0.256 nan 8.280 nan 0.000 0.643 7 P HA -0.259 nan 4.420 nan 0.000 0.220 7 P C 1.283 178.708 177.300 0.209 0.000 1.149 7 P CA 1.173 64.438 63.100 0.276 0.000 0.829 7 P CB 0.360 32.200 31.700 0.234 0.000 0.772 8 I N 0.220 120.863 120.570 0.121 0.000 2.315 8 I HA 0.008 4.178 4.170 0.000 0.000 0.233 8 I C 2.758 178.740 176.117 -0.225 0.000 1.067 8 I CA 1.655 62.889 61.300 -0.109 0.000 1.376 8 I CB -2.391 35.470 38.000 -0.231 0.000 1.143 8 I HN -0.016 nan 8.210 nan 0.000 0.421 9 G N -0.446 108.106 108.800 -0.414 0.000 2.615 9 G HA2 -0.262 3.698 3.960 0.000 0.000 0.213 9 G HA3 -0.262 3.698 3.960 0.000 0.000 0.213 9 G C 1.332 176.214 174.900 -0.029 0.000 1.135 9 G CA 0.213 45.160 45.100 -0.255 0.000 0.772 9 G HN 0.301 nan 8.290 nan 0.000 0.542 10 F N -0.118 119.743 119.950 -0.148 0.000 2.694 10 F HA 0.387 4.914 4.527 0.000 0.000 0.292 10 F C 2.067 177.832 175.800 -0.059 0.000 1.121 10 F CA -0.143 57.814 58.000 -0.071 0.000 1.352 10 F CB 0.529 39.519 39.000 -0.016 0.000 1.107 10 F HN -0.060 nan 8.300 nan 0.000 0.597 11 R N -0.223 120.200 120.500 -0.129 0.000 2.344 11 R HA 0.143 4.483 4.340 0.000 0.000 0.209 11 R C 2.049 178.238 176.300 -0.184 0.000 0.886 11 R CA -0.047 55.941 56.100 -0.186 0.000 1.040 11 R CB -0.801 29.453 30.300 -0.076 0.000 1.114 11 R HN 0.225 nan 8.270 nan 0.000 0.547 12 L N 1.125 122.204 121.223 -0.240 0.000 2.054 12 L HA -0.273 4.067 4.340 0.000 0.000 0.240 12 L C 2.047 178.673 176.870 -0.406 0.000 1.107 12 L CA 2.730 57.309 54.840 -0.434 0.000 0.833 12 L CB -1.590 40.138 42.059 -0.553 0.000 0.929 12 L HN 0.327 nan 8.230 nan 0.000 0.447 13 G N -0.552 108.100 108.800 -0.247 0.000 2.556 13 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 13 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 13 G C 1.318 176.256 174.900 0.064 0.000 1.156 13 G CA 1.340 46.445 45.100 0.009 0.000 0.766 13 G HN 0.484 nan 8.290 nan 0.000 0.583 14 I N -1.748 118.806 120.570 -0.027 0.000 4.771 14 I HA 0.205 4.375 4.170 0.000 0.000 0.197 14 I C 2.316 178.426 176.117 -0.012 0.000 1.440 14 I CA 0.354 61.652 61.300 -0.002 0.000 1.385 14 I CB 0.253 38.231 38.000 -0.036 0.000 1.556 14 I HN 0.288 nan 8.210 nan 0.000 0.583 15 T N 1.037 115.586 114.554 -0.010 0.000 1.861 15 T HA -0.368 3.982 4.350 0.000 0.000 0.138 15 T C 0.699 175.401 174.700 0.005 0.000 1.819 15 T CA 1.943 64.044 62.100 0.002 0.000 0.868 15 T CB -0.920 67.948 68.868 -0.001 0.000 0.774 15 T HN 0.494 nan 8.240 nan 0.000 0.416 16 R N 3.787 124.271 120.500 -0.027 0.000 2.446 16 R HA 0.193 4.533 4.340 0.000 0.000 0.325 16 R C -0.911 175.354 176.300 -0.058 0.000 0.997 16 R CA 0.168 56.247 56.100 -0.036 0.000 1.010 16 R CB -0.443 29.818 30.300 -0.065 0.000 0.946 16 R HN 0.414 nan 8.270 nan 0.000 0.422 17 D N 3.149 123.572 120.400 0.038 0.000 2.341 17 D HA 0.058 4.698 4.640 0.000 0.000 0.245 17 D C 0.019 176.405 176.300 0.143 0.000 1.106 17 D CA 0.190 54.285 54.000 0.158 0.000 0.905 17 D CB 0.440 41.348 40.800 0.181 0.000 1.202 17 D HN 0.384 nan 8.370 nan 0.000 0.426 18 W N 1.032 122.333 121.300 0.001 0.000 2.377 18 W HA -0.077 4.583 4.660 0.000 0.000 0.341 18 W C 1.367 177.890 176.519 0.006 0.000 1.240 18 W CA 0.365 57.705 57.345 -0.007 0.000 1.311 18 W CB 0.458 29.904 29.460 -0.024 0.000 1.175 18 W HN 0.574 nan 8.180 nan 0.000 0.571 19 E N 1.110 121.402 120.200 0.152 0.000 2.437 19 E HA 0.024 4.374 4.350 0.000 0.000 0.189 19 E C -0.313 176.379 176.600 0.154 0.000 1.054 19 E CA 0.215 56.676 56.400 0.102 0.000 0.874 19 E CB 0.293 30.019 29.700 0.044 0.000 1.011 19 E HN 0.197 nan 8.360 nan 0.000 0.474 20 S N 0.092 115.939 115.700 0.245 0.000 2.561 20 S HA 0.224 4.694 4.470 0.000 0.000 0.292 20 S C -1.704 172.992 174.600 0.159 0.000 1.107 20 S CA -0.924 57.433 58.200 0.261 0.000 0.969 20 S CB 0.505 63.865 63.200 0.267 0.000 1.150 20 S HN 0.300 nan 8.310 nan 0.000 0.451 21 R N 3.904 124.494 120.500 0.149 0.000 2.514 21 R HA 0.790 5.130 4.340 0.000 0.000 0.296 21 R C -1.298 175.076 176.300 0.123 0.000 1.012 21 R CA -0.842 55.210 56.100 -0.079 0.000 0.897 21 R CB 1.270 31.541 30.300 -0.049 0.000 1.184 21 R HN 0.665 nan 8.270 nan 0.000 0.440 22 W N 1.906 123.201 121.300 -0.008 0.000 3.955 22 W HA 0.152 4.812 4.660 0.000 0.000 0.268 22 W C -2.410 174.166 176.519 0.095 0.000 1.249 22 W CA -1.291 56.072 57.345 0.031 0.000 1.211 22 W CB -0.456 29.014 29.460 0.016 0.000 1.236 22 W HN 0.588 nan 8.180 nan 0.000 0.568 23 Y N 3.348 123.774 120.300 0.210 0.000 2.299 23 Y HA 0.695 5.245 4.550 0.000 0.000 0.326 23 Y C -0.699 175.392 175.900 0.318 0.000 1.164 23 Y CA -0.342 57.841 58.100 0.138 0.000 1.234 23 Y CB 1.224 39.709 38.460 0.042 0.000 1.219 23 Y HN 0.693 nan 8.280 nan 0.000 0.497 24 A N 3.969 126.552 122.820 -0.396 0.000 2.515 24 A HA 0.674 4.995 4.320 0.000 0.000 0.298 24 A C -0.300 177.066 177.584 -0.363 0.000 1.059 24 A CA -0.457 51.386 52.037 -0.323 0.000 0.698 24 A CB 0.757 20.014 19.000 0.429 0.000 1.289 24 A HN 1.231 nan 8.150 nan 0.000 0.404 25 G N 0.392 109.037 108.800 -0.259 0.000 2.491 25 G HA2 0.376 4.336 3.960 0.000 0.000 0.242 25 G HA3 0.376 4.336 3.960 0.000 0.000 0.242 25 G C 0.803 175.741 174.900 0.063 0.000 1.266 25 G CA 0.168 45.255 45.100 -0.021 0.000 0.844 25 G HN 1.097 nan 8.290 nan 0.000 0.571 26 K N 1.456 121.889 120.400 0.055 0.000 2.034 26 K HA -0.218 4.102 4.320 0.000 0.000 0.214 26 K C 2.042 178.689 176.600 0.079 0.000 1.051 26 K CA 1.553 57.858 56.287 0.030 0.000 0.931 26 K CB -0.176 32.330 32.500 0.010 0.000 0.715 26 K HN 0.419 nan 8.250 nan 0.000 0.446 27 K N 0.557 121.004 120.400 0.079 0.000 2.242 27 K HA -0.156 4.164 4.320 0.000 0.000 0.206 27 K C 0.246 176.942 176.600 0.160 0.000 1.045 27 K CA 1.539 57.885 56.287 0.098 0.000 0.930 27 K CB 0.081 32.630 32.500 0.082 0.000 0.726 27 K HN 0.386 nan 8.250 nan 0.000 0.462 28 Q N -1.387 118.521 119.800 0.179 0.000 3.021 28 Q HA 0.085 4.425 4.340 0.000 0.000 0.234 28 Q C -1.173 174.997 176.000 0.283 0.000 0.930 28 Q CA -0.188 55.783 55.803 0.281 0.000 0.714 28 Q CB 1.265 30.154 28.738 0.252 0.000 1.325 28 Q HN 0.183 nan 8.270 nan 0.000 0.473 29 Y N 1.192 121.534 120.300 0.069 0.000 2.728 29 Y HA 0.086 4.637 4.550 0.000 0.000 0.267 29 Y C 2.011 177.940 175.900 0.048 0.000 1.169 29 Y CA 0.466 58.632 58.100 0.109 0.000 1.168 29 Y CB 0.551 39.043 38.460 0.053 0.000 1.370 29 Y HN 0.424 nan 8.280 nan 0.000 0.482 30 R N 0.132 120.644 120.500 0.021 0.000 2.170 30 R HA -0.189 4.151 4.340 0.000 0.000 0.242 30 R C 1.311 177.465 176.300 -0.244 0.000 1.145 30 R CA 2.515 58.510 56.100 -0.174 0.000 0.984 30 R CB -0.632 29.474 30.300 -0.322 0.000 0.869 30 R HN 0.430 nan 8.270 nan 0.000 0.455 31 H N -0.295 118.804 119.070 0.049 0.000 2.399 31 H HA 0.072 4.628 4.556 0.000 0.000 0.300 31 H C 2.033 177.351 175.328 -0.016 0.000 1.048 31 H CA 1.476 57.532 56.048 0.013 0.000 1.370 31 H CB -0.019 29.749 29.762 0.010 0.000 1.428 31 H HN 0.237 nan 8.280 nan 0.000 0.534 32 L N 0.401 121.683 121.223 0.098 0.000 2.240 32 L HA -0.079 4.261 4.340 0.000 0.000 0.211 32 L C 2.393 179.298 176.870 0.058 0.000 1.106 32 L CA 0.187 55.017 54.840 -0.016 0.000 0.793 32 L CB -0.121 41.861 42.059 -0.129 0.000 0.927 32 L HN 0.099 nan 8.230 nan 0.000 0.446 33 L N 0.089 121.335 121.223 0.038 0.000 2.156 33 L HA -0.146 4.195 4.340 0.000 0.000 0.208 33 L C 2.159 179.031 176.870 0.003 0.000 1.095 33 L CA 1.512 56.336 54.840 -0.026 0.000 0.770 33 L CB -0.359 41.516 42.059 -0.308 0.000 0.914 33 L HN 0.197 nan 8.230 nan 0.000 0.439 34 L N -1.069 120.151 121.223 -0.006 0.000 2.109 34 L HA -0.133 4.207 4.340 0.000 0.000 0.207 34 L C 2.401 179.277 176.870 0.011 0.000 1.086 34 L CA 1.643 56.487 54.840 0.007 0.000 0.760 34 L CB -0.349 41.720 42.059 0.016 0.000 0.910 34 L HN 0.487 nan 8.230 nan 0.000 0.437 35 E N -0.081 120.120 120.200 0.002 0.000 2.015 35 E HA -0.321 4.029 4.350 0.000 0.000 0.191 35 E C 1.780 178.367 176.600 -0.023 0.000 0.991 35 E CA 1.511 57.897 56.400 -0.024 0.000 0.802 35 E CB -0.263 29.396 29.700 -0.068 0.000 0.759 35 E HN 0.465 nan 8.360 nan 0.000 0.447 36 D N -0.380 120.010 120.400 -0.017 0.000 2.332 36 D HA -0.196 4.444 4.640 0.000 0.000 0.209 36 D C 1.753 178.083 176.300 0.049 0.000 0.988 36 D CA 0.971 54.992 54.000 0.035 0.000 0.912 36 D CB 0.130 41.053 40.800 0.204 0.000 0.899 36 D HN 0.253 nan 8.370 nan 0.000 0.477 37 Q N -0.631 119.189 119.800 0.033 0.000 2.252 37 Q HA 0.038 4.378 4.340 0.000 0.000 0.195 37 Q C 2.264 178.274 176.000 0.016 0.000 0.974 37 Q CA 0.507 56.327 55.803 0.028 0.000 0.846 37 Q CB -0.436 28.317 28.738 0.024 0.000 0.943 37 Q HN 0.485 nan 8.270 nan 0.000 0.516 38 R N 0.705 121.210 120.500 0.009 0.000 2.261 38 R HA -0.069 4.271 4.340 0.000 0.000 0.236 38 R C 2.007 178.308 176.300 0.001 0.000 1.141 38 R CA 1.139 57.242 56.100 0.005 0.000 1.001 38 R CB -0.703 29.599 30.300 0.002 0.000 0.866 38 R HN 0.196 nan 8.270 nan 0.000 0.468 39 I N 1.208 121.777 120.570 -0.002 0.000 2.202 39 I HA -0.203 3.967 4.170 0.000 0.000 0.242 39 I C 2.381 178.499 176.117 0.003 0.000 1.091 39 I CA 1.355 62.651 61.300 -0.006 0.000 1.368 39 I CB -0.266 37.725 38.000 -0.014 0.000 1.058 39 I HN 0.162 nan 8.210 nan 0.000 0.410 40 R N 0.931 121.438 120.500 0.011 0.000 2.328 40 R HA -0.058 4.282 4.340 0.000 0.000 0.207 40 R C 2.111 178.419 176.300 0.014 0.000 1.056 40 R CA 0.712 56.821 56.100 0.015 0.000 1.016 40 R CB -0.436 29.877 30.300 0.022 0.000 0.872 40 R HN 0.472 nan 8.270 nan 0.000 0.471 41 G N 1.660 110.466 108.800 0.010 0.000 2.705 41 G HA2 -0.246 3.714 3.960 0.000 0.000 0.214 41 G HA3 -0.246 3.714 3.960 0.000 0.000 0.214 41 G C 1.132 176.038 174.900 0.010 0.000 1.321 41 G CA 0.386 45.491 45.100 0.009 0.000 0.826 41 G HN 0.048 nan 8.290 nan 0.000 0.595 42 L N 0.706 121.934 121.223 0.009 0.000 1.990 42 L HA -0.071 4.269 4.340 0.000 0.000 0.213 42 L C 2.951 179.832 176.870 0.018 0.000 1.072 42 L CA 1.133 55.980 54.840 0.012 0.000 0.755 42 L CB -0.987 41.076 42.059 0.007 0.000 0.889 42 L HN 0.204 nan 8.230 nan 0.000 0.432 43 L N -0.823 120.409 121.223 0.015 0.000 2.064 43 L HA -0.313 4.027 4.340 0.000 0.000 0.216 43 L C 2.486 179.376 176.870 0.033 0.000 1.077 43 L CA 1.580 56.432 54.840 0.020 0.000 0.766 43 L CB -0.566 41.502 42.059 0.015 0.000 0.890 43 L HN 0.422 nan 8.230 nan 0.000 0.435 44 E N -0.636 119.584 120.200 0.034 0.000 2.299 44 E HA -0.120 4.230 4.350 0.000 0.000 0.193 44 E C 2.088 178.728 176.600 0.065 0.000 0.998 44 E CA 0.301 56.729 56.400 0.047 0.000 0.851 44 E CB 0.201 29.917 29.700 0.026 0.000 0.795 44 E HN 0.474 nan 8.360 nan 0.000 0.492 45 K N 1.012 121.441 120.400 0.048 0.000 1.985 45 K HA -0.138 4.182 4.320 0.000 0.000 0.210 45 K C 1.083 177.736 176.600 0.089 0.000 1.047 45 K CA 1.225 57.544 56.287 0.055 0.000 0.932 45 K CB -0.015 32.505 32.500 0.033 0.000 0.716 45 K HN -0.015 nan 8.250 nan 0.000 0.439 46 E N 0.126 120.364 120.200 0.062 0.000 2.499 46 E HA 0.072 4.422 4.350 0.000 0.000 0.207 46 E C -0.055 176.569 176.600 0.039 0.000 1.034 46 E CA -0.062 56.369 56.400 0.051 0.000 1.098 46 E CB 0.566 30.282 29.700 0.028 0.000 1.148 46 E HN 0.032 nan 8.360 nan 0.000 0.447 47 L N -0.793 120.468 121.223 0.063 0.000 3.128 47 L HA 0.095 4.435 4.340 0.000 0.000 0.277 47 L C 1.185 178.089 176.870 0.057 0.000 1.171 47 L CA 0.111 54.975 54.840 0.040 0.000 1.008 47 L CB -0.149 41.934 42.059 0.041 0.000 1.442 47 L HN 0.256 nan 8.230 nan 0.000 0.584 48 Y N 0.600 120.891 120.300 -0.015 0.000 2.193 48 Y HA -0.247 4.303 4.550 0.000 0.000 0.285 48 Y C 2.184 178.069 175.900 -0.025 0.000 1.166 48 Y CA 1.761 59.847 58.100 -0.023 0.000 1.181 48 Y CB -0.645 37.799 38.460 -0.026 0.000 0.976 48 Y HN 0.131 nan 8.280 nan 0.000 0.520 49 S N 0.268 115.736 115.700 -0.386 0.000 2.442 49 S HA -0.063 4.407 4.470 0.000 0.000 0.236 49 S C 2.093 176.549 174.600 -0.239 0.000 1.007 49 S CA 0.936 58.870 58.200 -0.443 0.000 0.965 49 S CB -0.526 62.517 63.200 -0.262 0.000 0.773 49 S HN 0.676 nan 8.310 nan 0.000 0.504 50 A N 0.345 123.088 122.820 -0.130 0.000 2.063 50 A HA 0.553 4.873 4.320 0.000 0.000 0.211 50 A C 1.450 179.006 177.584 -0.047 0.000 1.177 50 A CA 0.585 52.579 52.037 -0.072 0.000 0.759 50 A CB -0.329 18.652 19.000 -0.032 0.000 0.857 50 A HN 0.961 nan 8.150 nan 0.000 0.468 51 G N 0.685 109.470 108.800 -0.024 0.000 2.356 51 G HA2 -0.124 3.836 3.960 0.000 0.000 0.233 51 G HA3 -0.124 3.836 3.960 0.000 0.000 0.233 51 G C 0.111 175.031 174.900 0.033 0.000 1.105 51 G CA -0.172 44.936 45.100 0.014 0.000 0.861 51 G HN 1.374 nan 8.290 nan 0.000 0.493 52 L N -2.087 119.166 121.223 0.050 0.000 2.843 52 L HA 0.466 4.806 4.340 0.000 0.000 0.296 52 L C 1.240 178.139 176.870 0.048 0.000 1.228 52 L CA 0.368 55.240 54.840 0.054 0.000 1.188 52 L CB -0.467 41.623 42.059 0.051 0.000 1.475 52 L HN 0.573 nan 8.230 nan 0.000 0.433 53 A N 4.160 127.012 122.820 0.054 0.000 2.305 53 A HA 0.333 4.653 4.320 0.000 0.000 0.236 53 A C 0.747 178.369 177.584 0.063 0.000 1.392 53 A CA -0.031 52.033 52.037 0.045 0.000 1.205 53 A CB -0.428 18.597 19.000 0.043 0.000 0.881 53 A HN 0.976 nan 8.150 nan 0.000 0.558 54 R N -3.554 116.971 120.500 0.043 0.000 3.799 54 R HA 0.153 4.493 4.340 0.000 0.000 0.263 54 R C -1.644 174.634 176.300 -0.037 0.000 0.932 54 R CA -0.222 55.876 56.100 -0.002 0.000 0.831 54 R CB 0.256 30.543 30.300 -0.020 0.000 1.381 54 R HN 0.189 nan 8.270 nan 0.000 0.531 55 V N 1.049 120.916 119.914 -0.078 0.000 3.823 55 V HA 0.109 4.229 4.120 0.000 0.000 0.594 55 V C -0.449 175.599 176.094 -0.077 0.000 1.832 55 V CA -0.525 61.738 62.300 -0.063 0.000 2.447 55 V CB 0.827 32.644 31.823 -0.010 0.000 1.172 55 V HN 0.701 nan 8.190 nan 0.000 0.640 56 D N 2.040 122.336 120.400 -0.172 0.000 2.667 56 D HA 0.019 4.659 4.640 0.000 0.000 0.226 56 D C -0.385 175.904 176.300 -0.018 0.000 1.137 56 D CA 1.294 55.230 54.000 -0.106 0.000 0.855 56 D CB 0.734 41.402 40.800 -0.219 0.000 1.194 56 D HN 0.367 nan 8.370 nan 0.000 0.492 57 I N 3.282 123.893 120.570 0.068 0.000 2.563 57 I HA 0.128 4.298 4.170 0.000 0.000 0.285 57 I C 0.005 176.236 176.117 0.190 0.000 1.123 57 I CA -0.533 60.823 61.300 0.094 0.000 1.059 57 I CB 1.700 39.754 38.000 0.090 0.000 1.229 57 I HN 0.227 nan 8.210 nan 0.000 0.442 58 E N 6.113 126.389 120.200 0.126 0.000 2.222 58 E HA 0.713 5.063 4.350 0.000 0.000 0.267 58 E C -0.777 175.861 176.600 0.063 0.000 0.963 58 E CA -0.903 55.601 56.400 0.173 0.000 0.837 58 E CB 2.700 32.470 29.700 0.118 0.000 1.183 58 E HN 0.457 nan 8.360 nan 0.000 0.403 59 R N -0.274 120.287 120.500 0.102 0.000 2.733 59 R HA 0.711 5.051 4.340 0.000 0.000 0.272 59 R C -0.803 175.532 176.300 0.058 0.000 1.029 59 R CA -0.461 55.619 56.100 -0.033 0.000 0.888 59 R CB 1.821 31.912 30.300 -0.348 0.000 1.251 59 R HN 0.605 nan 8.270 nan 0.000 0.464 60 A N 0.429 123.246 122.820 -0.004 0.000 2.493 60 A HA 0.710 5.030 4.320 0.000 0.000 0.165 60 A C -1.410 176.163 177.584 -0.018 0.000 1.265 60 A CA 0.211 52.264 52.037 0.026 0.000 2.312 60 A CB -0.164 18.854 19.000 0.030 0.000 2.748 60 A HN 0.601 nan 8.150 nan 0.000 1.115 61 A N 0.879 123.690 122.820 -0.016 0.000 2.343 61 A HA 0.532 4.852 4.320 0.000 0.000 0.305 61 A C -0.700 176.854 177.584 -0.049 0.000 1.308 61 A CA 0.376 52.395 52.037 -0.030 0.000 0.949 61 A CB -1.225 17.767 19.000 -0.013 0.000 1.148 61 A HN 0.843 nan 8.150 nan 0.000 0.545 62 D N 1.610 121.965 120.400 -0.074 0.000 2.802 62 D HA -0.171 4.469 4.640 0.000 0.000 0.229 62 D C -0.069 176.182 176.300 -0.082 0.000 1.203 62 D CA 1.883 55.832 54.000 -0.085 0.000 0.712 62 D CB -1.003 39.759 40.800 -0.063 0.000 0.973 62 D HN 0.837 nan 8.370 nan 0.000 0.407 63 N N -1.538 117.099 118.700 -0.105 0.000 2.636 63 N HA 0.471 5.211 4.740 0.000 0.000 0.261 63 N C -1.102 174.334 175.510 -0.124 0.000 1.195 63 N CA -0.858 52.138 53.050 -0.091 0.000 0.902 63 N CB 1.114 39.567 38.487 -0.057 0.000 1.627 63 N HN 0.090 nan 8.380 nan 0.000 0.491 64 V N -2.285 117.568 119.914 -0.102 0.000 2.448 64 V HA 0.865 4.985 4.120 0.000 0.000 0.295 64 V C 0.722 176.780 176.094 -0.060 0.000 1.025 64 V CA -0.744 61.490 62.300 -0.109 0.000 0.859 64 V CB 0.974 32.733 31.823 -0.106 0.000 0.988 64 V HN 0.924 nan 8.190 nan 0.000 0.431 65 A N 3.879 126.673 122.820 -0.044 0.000 2.503 65 A HA 0.454 4.774 4.320 0.000 0.000 0.263 65 A C 0.648 178.232 177.584 -0.001 0.000 1.360 65 A CA -0.228 51.805 52.037 -0.007 0.000 0.969 65 A CB -0.754 18.258 19.000 0.020 0.000 1.000 65 A HN 1.197 nan 8.150 nan 0.000 0.530 66 V N 1.844 121.749 119.914 -0.015 0.000 2.691 66 V HA -0.078 4.042 4.120 0.000 0.000 0.262 66 V C 0.505 176.602 176.094 0.004 0.000 0.954 66 V CA 1.339 63.633 62.300 -0.010 0.000 1.171 66 V CB -1.187 30.628 31.823 -0.015 0.000 0.957 66 V HN 0.512 nan 8.190 nan 0.000 0.466 67 T N 4.390 118.944 114.554 -0.001 0.000 3.378 67 T HA 0.251 4.601 4.350 0.000 0.000 0.359 67 T C 0.059 174.767 174.700 0.013 0.000 1.815 67 T CA -0.382 61.736 62.100 0.029 0.000 1.509 67 T CB 0.592 69.495 68.868 0.058 0.000 1.049 67 T HN 0.283 nan 8.240 nan 0.000 0.705 68 V N 3.770 123.706 119.914 0.037 0.000 2.475 68 V HA -0.001 4.119 4.120 0.000 0.000 0.292 68 V C 0.730 176.922 176.094 0.164 0.000 1.003 68 V CA 0.181 62.510 62.300 0.049 0.000 1.120 68 V CB -0.702 31.147 31.823 0.043 0.000 0.937 68 V HN 0.763 nan 8.190 nan 0.000 0.476 69 H N 3.252 122.333 119.070 0.018 0.000 2.502 69 H HA 0.678 5.234 4.556 0.000 0.000 0.327 69 H C -0.343 174.989 175.328 0.007 0.000 1.099 69 H CA -0.746 55.310 56.048 0.013 0.000 1.323 69 H CB 1.681 31.453 29.762 0.017 0.000 1.450 69 H HN 0.473 nan 8.280 nan 0.000 0.502 70 V N 0.781 120.752 119.914 0.094 0.000 3.232 70 V HA 0.308 4.429 4.120 0.000 0.000 0.303 70 V C 0.078 176.172 176.094 -0.000 0.000 1.311 70 V CA -0.514 61.810 62.300 0.040 0.000 1.061 70 V CB 1.828 33.666 31.823 0.026 0.000 1.085 70 V HN 0.855 nan 8.190 nan 0.000 0.447 71 A N 0.611 123.425 122.820 -0.009 0.000 2.259 71 A HA 0.299 4.619 4.320 0.000 0.000 0.213 71 A C 0.980 178.549 177.584 -0.024 0.000 1.209 71 A CA 0.426 52.450 52.037 -0.022 0.000 0.910 71 A CB 0.185 19.171 19.000 -0.022 0.000 0.946 71 A HN 0.628 nan 8.150 nan 0.000 0.497 72 K N 1.295 121.681 120.400 -0.024 0.000 2.901 72 K HA 0.227 4.547 4.320 0.000 0.000 0.199 72 K C -1.979 174.607 176.600 -0.024 0.000 1.140 72 K CA -1.687 54.582 56.287 -0.029 0.000 1.030 72 K CB 0.937 33.412 32.500 -0.041 0.000 1.437 72 K HN 0.129 nan 8.250 nan 0.000 0.552 73 P HA -0.184 nan 4.420 nan 0.000 0.214 73 P C 1.442 178.734 177.300 -0.013 0.000 1.163 73 P CA 1.705 64.799 63.100 -0.010 0.000 0.889 73 P CB 0.038 31.733 31.700 -0.009 0.000 0.790 74 G N 0.659 109.449 108.800 -0.017 0.000 2.728 74 G HA2 -0.354 3.606 3.960 0.000 0.000 0.224 74 G HA3 -0.354 3.606 3.960 0.000 0.000 0.224 74 G C 1.728 176.617 174.900 -0.019 0.000 1.123 74 G CA 2.121 47.210 45.100 -0.017 0.000 0.755 74 G HN 0.270 nan 8.290 nan 0.000 0.622 75 V N 1.105 121.004 119.914 -0.026 0.000 2.392 75 V HA -0.213 3.907 4.120 0.000 0.000 0.249 75 V C 3.074 179.155 176.094 -0.022 0.000 1.059 75 V CA 1.981 64.263 62.300 -0.031 0.000 1.051 75 V CB -1.065 30.730 31.823 -0.047 0.000 0.658 75 V HN 0.508 nan 8.190 nan 0.000 0.455 76 V N -1.867 118.039 119.914 -0.014 0.000 2.535 76 V HA -0.001 4.119 4.120 0.000 0.000 0.246 76 V C 2.210 178.302 176.094 -0.004 0.000 1.045 76 V CA 1.238 63.534 62.300 -0.006 0.000 1.058 76 V CB -0.631 31.194 31.823 0.003 0.000 0.689 76 V HN 0.383 nan 8.190 nan 0.000 0.461 77 I N 1.930 122.497 120.570 -0.005 0.000 2.208 77 I HA 0.135 4.305 4.170 0.000 0.000 0.245 77 I C 1.461 177.575 176.117 -0.006 0.000 1.097 77 I CA 1.560 62.857 61.300 -0.004 0.000 1.363 77 I CB -1.012 36.985 38.000 -0.005 0.000 1.051 77 I HN 0.671 nan 8.210 nan 0.000 0.413 78 G N 1.624 110.419 108.800 -0.009 0.000 2.767 78 G HA2 -0.229 3.731 3.960 0.000 0.000 0.686 78 G HA3 -0.229 3.731 3.960 0.000 0.000 0.686 78 G C -0.051 174.843 174.900 -0.009 0.000 1.213 78 G CA -0.387 44.708 45.100 -0.009 0.000 0.803 78 G HN 0.632 nan 8.290 nan 0.000 0.603 79 R N 1.454 121.948 120.500 -0.010 0.000 2.538 79 R HA 0.350 4.690 4.340 0.000 0.000 0.273 79 R C 1.721 178.017 176.300 -0.007 0.000 0.967 79 R CA 0.997 57.092 56.100 -0.009 0.000 1.101 79 R CB 0.017 30.311 30.300 -0.009 0.000 0.908 79 R HN 2.592 nan 8.270 nan 0.000 0.411 80 G N 1.856 110.651 108.800 -0.007 0.000 3.718 80 G HA2 -0.321 3.639 3.960 0.000 0.000 0.224 80 G HA3 -0.321 3.639 3.960 0.000 0.000 0.224 80 G C 0.629 175.526 174.900 -0.006 0.000 1.328 80 G CA 0.563 45.659 45.100 -0.006 0.000 0.974 80 G HN 1.771 nan 8.290 nan 0.000 0.579 81 G N -0.792 108.004 108.800 -0.005 0.000 3.678 81 G HA2 0.502 4.462 3.960 0.000 0.000 0.235 81 G HA3 0.502 4.462 3.960 0.000 0.000 0.235 81 G C -0.191 174.706 174.900 -0.004 0.000 3.905 81 G CA 0.980 46.077 45.100 -0.004 0.000 0.513 81 G HN 0.712 nan 8.290 nan 0.000 0.266 82 E N -0.247 119.950 120.200 -0.005 0.000 2.933 82 E HA 0.302 4.652 4.350 0.000 0.000 0.246 82 E C 2.001 178.599 176.600 -0.004 0.000 1.066 82 E CA -0.376 56.022 56.400 -0.005 0.000 0.984 82 E CB 0.216 29.913 29.700 -0.005 0.000 2.860 82 E HN 0.091 nan 8.360 nan 0.000 0.586 83 R N 1.742 122.239 120.500 -0.005 0.000 2.366 83 R HA -0.269 4.071 4.340 0.000 0.000 0.249 83 R C 1.954 178.253 176.300 -0.003 0.000 1.064 83 R CA 2.053 58.150 56.100 -0.004 0.000 0.925 83 R CB -1.326 28.970 30.300 -0.006 0.000 0.952 83 R HN 0.505 nan 8.270 nan 0.000 0.444 84 I N -0.682 119.887 120.570 -0.002 0.000 2.730 84 I HA -0.323 3.847 4.170 0.000 0.000 0.266 84 I C 1.936 178.053 176.117 -0.001 0.000 1.228 84 I CA 1.590 62.890 61.300 -0.000 0.000 1.445 84 I CB -0.064 37.936 38.000 0.001 0.000 1.102 84 I HN 0.210 nan 8.210 nan 0.000 0.464 85 R N 0.119 120.617 120.500 -0.002 0.000 2.102 85 R HA 0.010 4.350 4.340 0.000 0.000 0.208 85 R C 2.090 178.387 176.300 -0.004 0.000 1.131 85 R CA 1.580 57.678 56.100 -0.004 0.000 1.054 85 R CB -0.626 29.672 30.300 -0.004 0.000 0.954 85 R HN 0.309 nan 8.270 nan 0.000 0.465 86 V N 0.121 120.033 119.914 -0.004 0.000 2.944 86 V HA -0.143 3.977 4.120 0.000 0.000 0.265 86 V C 1.604 177.696 176.094 -0.003 0.000 1.125 86 V CA 1.694 63.991 62.300 -0.004 0.000 1.145 86 V CB -0.722 31.099 31.823 -0.003 0.000 0.725 86 V HN 0.205 nan 8.190 nan 0.000 0.510 87 L N -1.022 120.199 121.223 -0.003 0.000 2.316 87 L HA 0.210 4.550 4.340 0.000 0.000 0.207 87 L C 2.854 179.721 176.870 -0.005 0.000 1.070 87 L CA 0.548 55.387 54.840 -0.002 0.000 0.820 87 L CB -0.415 41.644 42.059 0.001 0.000 0.992 87 L HN 0.115 nan 8.230 nan 0.000 0.466 88 R N 0.450 120.947 120.500 -0.005 0.000 2.200 88 R HA -0.214 4.126 4.340 0.000 0.000 0.234 88 R C 2.088 178.382 176.300 -0.010 0.000 1.127 88 R CA 1.416 57.512 56.100 -0.008 0.000 0.989 88 R CB -0.098 30.198 30.300 -0.007 0.000 0.869 88 R HN 0.307 nan 8.270 nan 0.000 0.459 89 E N 1.242 121.437 120.200 -0.009 0.000 2.016 89 E HA -0.164 4.186 4.350 0.000 0.000 0.190 89 E C 1.531 178.125 176.600 -0.010 0.000 0.985 89 E CA 1.374 57.769 56.400 -0.009 0.000 0.802 89 E CB -0.082 29.614 29.700 -0.007 0.000 0.762 89 E HN 0.099 nan 8.360 nan 0.000 0.448 90 E N 0.624 120.819 120.200 -0.008 0.000 2.171 90 E HA -0.173 4.177 4.350 0.000 0.000 0.197 90 E C 2.293 178.886 176.600 -0.011 0.000 0.997 90 E CA 0.994 57.389 56.400 -0.008 0.000 0.810 90 E CB -0.299 29.399 29.700 -0.004 0.000 0.738 90 E HN 0.391 nan 8.360 nan 0.000 0.467 91 L N 0.383 121.598 121.223 -0.013 0.000 1.973 91 L HA -0.149 4.191 4.340 0.000 0.000 0.208 91 L C 2.583 179.439 176.870 -0.024 0.000 1.073 91 L CA 1.266 56.094 54.840 -0.019 0.000 0.746 91 L CB -0.635 41.411 42.059 -0.022 0.000 0.891 91 L HN 0.070 nan 8.230 nan 0.000 0.433 92 A N -0.348 122.458 122.820 -0.023 0.000 2.024 92 A HA -0.263 4.057 4.320 0.000 0.000 0.220 92 A C 2.284 179.855 177.584 -0.022 0.000 1.164 92 A CA 1.838 53.860 52.037 -0.025 0.000 0.643 92 A CB -0.526 18.461 19.000 -0.022 0.000 0.806 92 A HN 0.357 nan 8.150 nan 0.000 0.451 93 K N -0.301 120.089 120.400 -0.018 0.000 1.980 93 K HA -0.196 4.124 4.320 0.000 0.000 0.223 93 K C 0.888 177.477 176.600 -0.017 0.000 1.052 93 K CA 2.072 58.350 56.287 -0.015 0.000 0.974 93 K CB -0.403 32.090 32.500 -0.011 0.000 0.734 93 K HN 0.517 nan 8.250 nan 0.000 0.447 94 L N -0.004 121.209 121.223 -0.017 0.000 2.928 94 L HA 0.324 4.664 4.340 0.000 0.000 0.236 94 L C -0.671 176.184 176.870 -0.025 0.000 1.290 94 L CA 0.098 54.927 54.840 -0.018 0.000 1.099 94 L CB 0.541 42.592 42.059 -0.014 0.000 1.437 94 L HN -0.049 nan 8.230 nan 0.000 0.493 95 T N -0.405 114.131 114.554 -0.030 0.000 3.631 95 T HA 0.367 4.717 4.350 0.000 0.000 0.256 95 T C 0.748 175.423 174.700 -0.042 0.000 1.187 95 T CA -0.509 61.566 62.100 -0.041 0.000 1.667 95 T CB 0.730 69.570 68.868 -0.047 0.000 0.804 95 T HN 0.412 nan 8.240 nan 0.000 0.639 96 G N 2.527 111.304 108.800 -0.039 0.000 2.577 96 G HA2 0.293 4.253 3.960 0.000 0.000 0.290 96 G HA3 0.293 4.253 3.960 0.000 0.000 0.290 96 G C -0.019 174.853 174.900 -0.045 0.000 0.703 96 G CA 0.515 45.592 45.100 -0.038 0.000 2.032 96 G HN 0.621 nan 8.290 nan 0.000 0.508 97 K N 1.168 121.541 120.400 -0.046 0.000 2.736 97 K HA 0.057 4.377 4.320 0.000 0.000 0.290 97 K C -0.978 175.593 176.600 -0.048 0.000 1.033 97 K CA -0.975 55.281 56.287 -0.052 0.000 0.852 97 K CB 0.497 32.956 32.500 -0.069 0.000 1.494 97 K HN 0.117 nan 8.250 nan 0.000 0.378 98 N N 2.549 121.220 118.700 -0.049 0.000 2.394 98 N HA 0.016 4.756 4.740 0.000 0.000 0.288 98 N C -0.408 175.074 175.510 -0.048 0.000 1.272 98 N CA 0.201 53.225 53.050 -0.043 0.000 1.004 98 N CB 0.011 38.474 38.487 -0.041 0.000 1.393 98 N HN 0.412 nan 8.380 nan 0.000 0.488 99 V N 2.193 122.083 119.914 -0.041 0.000 2.276 99 V HA 0.554 4.674 4.120 0.000 0.000 0.249 99 V C 1.000 177.076 176.094 -0.031 0.000 1.160 99 V CA -1.132 61.143 62.300 -0.041 0.000 1.042 99 V CB -0.474 31.327 31.823 -0.037 0.000 1.224 99 V HN 0.528 nan 8.190 nan 0.000 0.496 100 A N 5.329 128.130 122.820 -0.032 0.000 2.281 100 A HA 0.824 5.144 4.320 0.000 0.000 0.271 100 A C -0.132 177.443 177.584 -0.015 0.000 1.196 100 A CA -0.394 51.631 52.037 -0.020 0.000 0.807 100 A CB 0.634 19.624 19.000 -0.018 0.000 1.138 100 A HN 1.598 nan 8.150 nan 0.000 0.506 101 L N -0.451 120.769 121.223 -0.005 0.000 2.982 101 L HA 0.308 4.648 4.340 0.000 0.000 0.262 101 L C -1.572 175.306 176.870 0.012 0.000 0.932 101 L CA -0.429 54.412 54.840 0.002 0.000 1.058 101 L CB 1.368 43.427 42.059 -0.001 0.000 1.665 101 L HN 0.914 nan 8.230 nan 0.000 0.499 102 N N 1.729 120.444 118.700 0.024 0.000 2.890 102 N HA 0.838 5.578 4.740 0.000 0.000 0.317 102 N C -1.374 174.165 175.510 0.049 0.000 1.355 102 N CA -0.445 52.627 53.050 0.037 0.000 0.803 102 N CB 2.299 40.817 38.487 0.052 0.000 1.465 102 N HN 0.237 nan 8.380 nan 0.000 0.591 103 V N 0.908 120.857 119.914 0.058 0.000 3.333 103 V HA 0.164 4.284 4.120 0.000 0.000 0.288 103 V C -0.556 175.572 176.094 0.057 0.000 0.895 103 V CA -0.645 61.693 62.300 0.064 0.000 1.226 103 V CB 0.662 32.506 31.823 0.034 0.000 0.873 103 V HN 0.491 nan 8.190 nan 0.000 0.492 104 Q N 1.835 121.690 119.800 0.092 0.000 2.584 104 Q HA 0.340 4.680 4.340 0.000 0.000 0.235 104 Q C 0.124 176.084 176.000 -0.067 0.000 1.079 104 Q CA 0.447 56.233 55.803 -0.028 0.000 0.977 104 Q CB 1.335 29.953 28.738 -0.200 0.000 1.293 104 Q HN 0.824 nan 8.270 nan 0.000 0.553 105 E N -0.682 119.450 120.200 -0.113 0.000 2.281 105 E HA 0.478 4.828 4.350 0.000 0.000 0.262 105 E C -1.385 175.149 176.600 -0.110 0.000 0.933 105 E CA -0.723 55.627 56.400 -0.083 0.000 0.809 105 E CB 1.686 31.354 29.700 -0.054 0.000 1.242 105 E HN 0.245 nan 8.360 nan 0.000 0.418 106 V N 2.989 122.863 119.914 -0.068 0.000 2.398 106 V HA 0.162 4.282 4.120 0.000 0.000 0.286 106 V C -0.461 175.607 176.094 -0.045 0.000 1.026 106 V CA -0.636 61.629 62.300 -0.058 0.000 0.868 106 V CB 1.360 33.163 31.823 -0.032 0.000 0.982 106 V HN 0.656 nan 8.190 nan 0.000 0.443 107 Q N 3.984 123.757 119.800 -0.044 0.000 2.823 107 Q HA 0.397 4.737 4.340 0.000 0.000 0.370 107 Q C -0.096 175.888 176.000 -0.027 0.000 1.110 107 Q CA 0.132 55.915 55.803 -0.034 0.000 0.990 107 Q CB -0.321 28.396 28.738 -0.035 0.000 1.383 107 Q HN 0.691 nan 8.270 nan 0.000 0.430 108 N N -0.145 118.540 118.700 -0.024 0.000 7.119 108 N HA -0.055 4.685 4.740 0.000 0.000 0.111 108 N C -2.821 172.679 175.510 -0.017 0.000 0.998 108 N CA -0.138 52.901 53.050 -0.019 0.000 1.275 108 N CB 0.341 38.817 38.487 -0.017 0.000 1.354 108 N HN -0.021 nan 8.380 nan 0.000 1.262 109 P HA 0.139 nan 4.420 nan 0.000 0.259 109 P C 0.436 177.726 177.300 -0.016 0.000 1.307 109 P CA 0.581 63.671 63.100 -0.017 0.000 0.768 109 P CB 0.028 31.714 31.700 -0.022 0.000 1.199 110 N N -1.622 117.071 118.700 -0.012 0.000 2.317 110 N HA 0.100 4.840 4.740 0.000 0.000 0.199 110 N C 1.002 176.511 175.510 -0.001 0.000 1.145 110 N CA 0.069 53.114 53.050 -0.008 0.000 0.882 110 N CB 0.107 38.590 38.487 -0.006 0.000 1.113 110 N HN 0.121 nan 8.380 nan 0.000 0.486 111 L N 0.909 122.130 121.223 -0.003 0.000 2.592 111 L HA 0.186 4.526 4.340 0.000 0.000 0.227 111 L C 0.632 177.505 176.870 0.006 0.000 1.127 111 L CA 0.547 55.387 54.840 0.000 0.000 0.884 111 L CB -0.353 41.701 42.059 -0.009 0.000 1.065 111 L HN -0.052 nan 8.230 nan 0.000 0.457 112 S N -0.193 115.508 115.700 0.002 0.000 2.528 112 S HA 0.481 4.951 4.470 0.000 0.000 0.303 112 S C 1.263 175.857 174.600 -0.010 0.000 1.123 112 S CA -0.023 58.179 58.200 0.003 0.000 1.138 112 S CB 1.243 64.445 63.200 0.004 0.000 0.984 112 S HN 0.299 nan 8.310 nan 0.000 0.474 113 A N 7.648 130.461 122.820 -0.012 0.000 1.869 113 A HA -0.008 4.312 4.320 0.000 0.000 0.218 113 A C -0.540 176.998 177.584 -0.077 0.000 1.203 113 A CA 1.880 53.892 52.037 -0.042 0.000 0.638 113 A CB -2.002 16.963 19.000 -0.059 0.000 0.831 113 A HN 0.663 nan 8.150 nan 0.000 0.450 114 P HA -0.213 nan 4.420 nan 0.000 0.219 114 P C 1.408 178.664 177.300 -0.074 0.000 1.153 114 P CA 1.355 64.397 63.100 -0.096 0.000 0.865 114 P CB -0.173 31.493 31.700 -0.057 0.000 0.788 115 L N -1.474 119.722 121.223 -0.045 0.000 1.993 115 L HA -0.131 4.209 4.340 0.000 0.000 0.206 115 L C 2.383 179.225 176.870 -0.046 0.000 1.074 115 L CA 1.356 56.175 54.840 -0.036 0.000 0.746 115 L CB -1.469 40.576 42.059 -0.022 0.000 0.896 115 L HN -0.156 nan 8.230 nan 0.000 0.435 116 V N 0.456 120.345 119.914 -0.041 0.000 2.370 116 V HA -0.352 3.768 4.120 0.000 0.000 0.252 116 V C 2.684 178.745 176.094 -0.056 0.000 1.068 116 V CA 1.928 64.205 62.300 -0.039 0.000 1.061 116 V CB -1.398 30.411 31.823 -0.022 0.000 0.656 116 V HN 0.506 nan 8.190 nan 0.000 0.455 117 A N -0.094 122.677 122.820 -0.081 0.000 1.825 117 A HA -0.246 4.074 4.320 0.000 0.000 0.214 117 A C 2.201 179.707 177.584 -0.130 0.000 1.206 117 A CA 1.808 53.775 52.037 -0.118 0.000 0.609 117 A CB -0.687 18.208 19.000 -0.175 0.000 0.851 117 A HN 0.532 nan 8.150 nan 0.000 0.445 118 Q N -0.678 119.045 119.800 -0.129 0.000 2.173 118 Q HA -0.222 4.118 4.340 0.000 0.000 0.208 118 Q C 2.226 178.185 176.000 -0.068 0.000 0.989 118 Q CA 1.896 57.636 55.803 -0.106 0.000 0.872 118 Q CB -0.315 28.396 28.738 -0.044 0.000 0.909 118 Q HN 0.626 nan 8.270 nan 0.000 0.420 119 R N 0.166 120.629 120.500 -0.061 0.000 2.139 119 R HA -0.188 4.152 4.340 0.000 0.000 0.243 119 R C 1.777 178.026 176.300 -0.086 0.000 1.145 119 R CA 1.537 57.598 56.100 -0.065 0.000 0.976 119 R CB -0.052 30.210 30.300 -0.063 0.000 0.866 119 R HN 0.205 nan 8.270 nan 0.000 0.449 120 V N 0.075 119.940 119.914 -0.081 0.000 2.379 120 V HA -0.051 4.069 4.120 0.000 0.000 0.243 120 V C 2.362 178.412 176.094 -0.074 0.000 1.035 120 V CA 1.497 63.753 62.300 -0.073 0.000 1.035 120 V CB -0.491 31.302 31.823 -0.050 0.000 0.673 120 V HN 0.450 nan 8.190 nan 0.000 0.457 121 A N -0.172 122.588 122.820 -0.099 0.000 2.076 121 A HA -0.235 4.085 4.320 0.000 0.000 0.220 121 A C 2.103 179.639 177.584 -0.080 0.000 1.160 121 A CA 1.835 53.805 52.037 -0.112 0.000 0.653 121 A CB -0.409 18.477 19.000 -0.189 0.000 0.801 121 A HN 0.667 nan 8.150 nan 0.000 0.455 122 E N -0.666 119.493 120.200 -0.067 0.000 2.170 122 E HA -0.129 4.221 4.350 0.000 0.000 0.191 122 E C 2.054 178.608 176.600 -0.077 0.000 0.981 122 E CA 0.754 57.128 56.400 -0.043 0.000 0.830 122 E CB -0.147 29.541 29.700 -0.021 0.000 0.775 122 E HN 0.718 nan 8.360 nan 0.000 0.470 123 Q N 0.295 120.024 119.800 -0.118 0.000 2.291 123 Q HA -0.039 4.301 4.340 0.000 0.000 0.205 123 Q C 1.058 177.054 176.000 -0.008 0.000 0.970 123 Q CA 0.627 56.316 55.803 -0.191 0.000 0.876 123 Q CB 0.148 28.752 28.738 -0.223 0.000 0.935 123 Q HN 0.293 nan 8.270 nan 0.000 0.455 127 R N -0.246 120.371 120.500 0.196 0.000 2.483 127 R HA 0.176 4.516 4.340 0.000 0.000 0.170 127 R C -1.033 175.378 176.300 0.185 0.000 0.555 127 R CA -0.164 56.040 56.100 0.172 0.000 0.781 127 R CB 0.176 30.548 30.300 0.119 0.000 1.238 127 R HN -0.141 nan 8.270 nan 0.000 0.549 128 F N 1.532 121.508 119.950 0.043 0.000 2.380 128 F HA 0.363 4.890 4.527 0.000 0.000 0.295 128 F C 1.139 176.959 175.800 0.034 0.000 1.292 128 F CA 0.294 58.313 58.000 0.032 0.000 1.248 128 F CB 0.495 39.511 39.000 0.026 0.000 1.338 128 F HN 0.055 nan 8.300 nan 0.000 0.524 129 A N 1.395 124.231 122.820 0.027 0.000 2.410 129 A HA 0.376 4.697 4.320 0.000 0.000 0.292 129 A C 0.793 178.465 177.584 0.146 0.000 1.232 129 A CA -0.432 51.621 52.037 0.026 0.000 0.893 129 A CB -0.408 18.547 19.000 -0.075 0.000 1.131 129 A HN 0.649 nan 8.150 nan 0.000 0.530 130 V N 3.642 123.626 119.914 0.115 0.000 2.469 130 V HA -0.284 3.836 4.120 0.000 0.000 0.251 130 V C 2.563 178.717 176.094 0.100 0.000 1.064 130 V CA 2.553 64.923 62.300 0.116 0.000 1.066 130 V CB -1.037 30.848 31.823 0.104 0.000 0.667 130 V HN 1.023 nan 8.190 nan 0.000 0.461 131 R N 0.381 120.931 120.500 0.082 0.000 2.066 131 R HA -0.066 4.274 4.340 0.000 0.000 0.224 131 R C 2.515 178.862 176.300 0.079 0.000 1.122 131 R CA 1.155 57.300 56.100 0.075 0.000 0.974 131 R CB -0.350 29.986 30.300 0.059 0.000 0.871 131 R HN 0.410 nan 8.270 nan 0.000 0.435 132 R N 0.582 121.132 120.500 0.082 0.000 2.103 132 R HA -0.176 4.164 4.340 0.000 0.000 0.234 132 R C 2.170 178.538 176.300 0.113 0.000 1.132 132 R CA 2.070 58.225 56.100 0.092 0.000 0.925 132 R CB -0.700 29.659 30.300 0.099 0.000 0.842 132 R HN 0.341 nan 8.270 nan 0.000 0.430 133 A N 1.453 124.369 122.820 0.160 0.000 2.001 133 A HA -0.264 4.056 4.320 0.000 0.000 0.224 133 A C 1.965 179.591 177.584 0.070 0.000 1.203 133 A CA 2.095 54.209 52.037 0.129 0.000 0.667 133 A CB -0.689 18.392 19.000 0.136 0.000 0.823 133 A HN 0.408 nan 8.150 nan 0.000 0.473 134 I N -0.834 119.777 120.570 0.068 0.000 2.138 134 I HA -0.165 4.005 4.170 0.000 0.000 0.225 134 I C 2.151 178.292 176.117 0.040 0.000 1.057 134 I CA 1.693 63.022 61.300 0.047 0.000 1.343 134 I CB -1.735 36.298 38.000 0.055 0.000 1.118 134 I HN 0.276 nan 8.210 nan 0.000 0.395 135 K N 0.394 120.822 120.400 0.046 0.000 2.293 135 K HA -0.262 4.058 4.320 0.000 0.000 0.204 135 K C 2.081 178.704 176.600 0.039 0.000 1.045 135 K CA 1.463 57.775 56.287 0.041 0.000 0.933 135 K CB -0.248 32.281 32.500 0.048 0.000 0.736 135 K HN 0.408 nan 8.250 nan 0.000 0.463 136 Q N -0.234 119.594 119.800 0.048 0.000 2.230 136 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 136 Q C 1.796 177.814 176.000 0.031 0.000 0.963 136 Q CA 1.053 56.884 55.803 0.048 0.000 0.866 136 Q CB 0.135 28.918 28.738 0.074 0.000 0.931 136 Q HN 0.377 nan 8.270 nan 0.000 0.452 137 A N -0.811 122.023 122.820 0.023 0.000 1.997 137 A HA 0.032 4.352 4.320 0.000 0.000 0.212 137 A C 1.968 179.558 177.584 0.010 0.000 1.178 137 A CA 0.432 52.474 52.037 0.009 0.000 0.698 137 A CB -0.008 18.993 19.000 0.000 0.000 0.842 137 A HN 0.242 nan 8.150 nan 0.000 0.458 138 V N 0.084 120.007 119.914 0.014 0.000 2.591 138 V HA -0.194 3.926 4.120 0.000 0.000 0.249 138 V C 2.667 178.771 176.094 0.017 0.000 1.053 138 V CA 2.190 64.497 62.300 0.012 0.000 1.068 138 V CB -0.337 31.488 31.823 0.004 0.000 0.689 138 V HN 0.716 nan 8.190 nan 0.000 0.462 139 Q N 0.713 120.525 119.800 0.021 0.000 2.123 139 Q HA -0.142 4.199 4.340 0.000 0.000 0.199 139 Q C 2.315 178.326 176.000 0.018 0.000 0.966 139 Q CA 1.606 57.422 55.803 0.022 0.000 0.845 139 Q CB -0.439 28.314 28.738 0.025 0.000 0.907 139 Q HN 0.466 nan 8.270 nan 0.000 0.439 140 R N -0.355 120.154 120.500 0.016 0.000 2.081 140 R HA -0.104 4.236 4.340 0.000 0.000 0.235 140 R C 1.877 178.182 176.300 0.008 0.000 1.131 140 R CA 1.617 57.723 56.100 0.010 0.000 0.960 140 R CB -0.314 29.989 30.300 0.006 0.000 0.856 140 R HN 0.297 nan 8.270 nan 0.000 0.436 141 V N 1.275 121.195 119.914 0.010 0.000 2.221 141 V HA -0.264 3.856 4.120 0.000 0.000 0.242 141 V C 2.541 178.644 176.094 0.015 0.000 1.041 141 V CA 1.665 63.972 62.300 0.012 0.000 0.995 141 V CB -0.388 31.445 31.823 0.017 0.000 0.635 141 V HN 0.326 nan 8.190 nan 0.000 0.448 142 M N -0.416 119.197 119.600 0.021 0.000 2.426 142 M HA -0.224 4.256 4.480 0.000 0.000 0.261 142 M C 2.035 178.346 176.300 0.018 0.000 1.068 142 M CA 1.524 56.839 55.300 0.025 0.000 1.066 142 M CB -1.244 31.374 32.600 0.030 0.000 1.399 142 M HN 0.508 nan 8.290 nan 0.000 0.449 143 E N 0.385 120.594 120.200 0.014 0.000 2.107 143 E HA -0.093 4.257 4.350 0.000 0.000 0.191 143 E C 1.307 177.911 176.600 0.006 0.000 0.982 143 E CA 1.165 57.572 56.400 0.011 0.000 0.809 143 E CB 0.174 29.881 29.700 0.010 0.000 0.756 143 E HN 0.486 nan 8.360 nan 0.000 0.459 144 S N -0.025 115.677 115.700 0.004 0.000 2.942 144 S HA 0.207 4.677 4.470 0.000 0.000 0.244 144 S C 0.637 175.235 174.600 -0.004 0.000 1.011 144 S CA 0.098 58.298 58.200 -0.001 0.000 1.102 144 S CB -0.319 62.879 63.200 -0.004 0.000 0.812 144 S HN 0.392 nan 8.310 nan 0.000 0.486 145 G N 0.199 108.998 108.800 -0.001 0.000 2.402 145 G HA2 0.207 4.167 3.960 0.000 0.000 0.241 145 G HA3 0.207 4.167 3.960 0.000 0.000 0.241 145 G C -0.114 174.779 174.900 -0.012 0.000 0.871 145 G CA -0.242 44.855 45.100 -0.006 0.000 1.232 145 G HN 1.552 nan 8.290 nan 0.000 0.369 146 A N 2.895 125.715 122.820 -0.001 0.000 2.422 146 A HA 0.843 5.163 4.320 0.000 0.000 0.302 146 A C 0.877 178.475 177.584 0.022 0.000 1.041 146 A CA -0.492 51.544 52.037 -0.003 0.000 0.708 146 A CB 1.168 20.181 19.000 0.023 0.000 1.257 146 A HN 0.334 nan 8.150 nan 0.000 0.414 147 K N 0.721 121.117 120.400 -0.006 0.000 2.432 147 K HA 0.139 4.459 4.320 0.000 0.000 0.196 147 K C 0.701 177.500 176.600 0.331 0.000 1.038 147 K CA 1.162 57.512 56.287 0.105 0.000 0.986 147 K CB 0.333 32.796 32.500 -0.063 0.000 0.782 147 K HN 0.982 nan 8.250 nan 0.000 0.485 148 G N -0.182 108.797 108.800 0.299 0.000 2.733 148 G HA2 0.564 4.524 3.960 0.000 0.000 0.297 148 G HA3 0.564 4.524 3.960 0.000 0.000 0.297 148 G C -1.825 173.184 174.900 0.181 0.000 1.452 148 G CA -0.311 44.953 45.100 0.274 0.000 0.940 148 G HN 0.119 nan 8.290 nan 0.000 0.547 149 A N 1.381 124.257 122.820 0.092 0.000 2.486 149 A HA 0.951 5.271 4.320 0.000 0.000 0.300 149 A C -0.733 176.847 177.584 -0.006 0.000 1.048 149 A CA -0.777 51.298 52.037 0.063 0.000 0.696 149 A CB 2.291 21.317 19.000 0.044 0.000 1.278 149 A HN 1.036 nan 8.150 nan 0.000 0.405 150 K N 1.646 122.047 120.400 0.002 0.000 2.561 150 K HA 0.608 4.928 4.320 0.000 0.000 0.254 150 K C -2.025 174.569 176.600 -0.010 0.000 0.942 150 K CA -0.429 55.784 56.287 -0.122 0.000 0.818 150 K CB 2.062 34.388 32.500 -0.290 0.000 1.306 150 K HN 0.591 nan 8.250 nan 0.000 0.435 151 V N 4.465 124.322 119.914 -0.095 0.000 2.914 151 V HA 0.627 4.747 4.120 0.000 0.000 0.314 151 V C -0.586 175.470 176.094 -0.063 0.000 1.084 151 V CA -0.873 61.426 62.300 -0.002 0.000 0.963 151 V CB 1.929 33.754 31.823 0.002 0.000 1.025 151 V HN 0.692 nan 8.190 nan 0.000 0.432 152 I N 2.822 123.418 120.570 0.043 0.000 2.531 152 I HA 0.392 4.562 4.170 0.000 0.000 0.283 152 I C -0.753 175.424 176.117 0.100 0.000 1.083 152 I CA -0.590 60.744 61.300 0.056 0.000 1.071 152 I CB 1.903 39.955 38.000 0.088 0.000 1.210 152 I HN 0.277 nan 8.210 nan 0.000 0.450 153 V N 4.608 124.576 119.914 0.089 0.000 2.509 153 V HA 0.295 4.415 4.120 0.000 0.000 0.284 153 V C 0.983 177.140 176.094 0.105 0.000 1.047 153 V CA -0.284 62.067 62.300 0.085 0.000 0.952 153 V CB 1.519 33.386 31.823 0.073 0.000 0.988 153 V HN 0.957 nan 8.190 nan 0.000 0.469 154 S N 4.451 120.213 115.700 0.104 0.000 2.465 154 S HA 0.258 4.728 4.470 0.000 0.000 0.215 154 S C 0.589 175.246 174.600 0.096 0.000 1.438 154 S CA 0.308 58.572 58.200 0.106 0.000 1.223 154 S CB -0.280 62.984 63.200 0.107 0.000 0.636 154 S HN 1.191 nan 8.310 nan 0.000 0.421 155 G N -2.464 106.388 108.800 0.088 0.000 2.489 155 G HA2 0.598 4.558 3.960 0.000 0.000 0.327 155 G HA3 0.598 4.558 3.960 0.000 0.000 0.327 155 G C -0.305 174.659 174.900 0.105 0.000 1.189 155 G CA -1.015 44.138 45.100 0.088 0.000 0.962 155 G HN 0.638 nan 8.290 nan 0.000 0.486 156 R N -0.995 119.579 120.500 0.124 0.000 3.586 156 R HA -0.140 4.200 4.340 0.000 0.000 0.454 156 R C 0.262 176.708 176.300 0.243 0.000 1.008 156 R CA 0.094 56.309 56.100 0.192 0.000 1.075 156 R CB -1.876 28.570 30.300 0.242 0.000 1.789 156 R HN 0.616 nan 8.270 nan 0.000 0.504 157 I N 1.689 122.353 120.570 0.158 0.000 3.138 157 I HA -0.165 4.005 4.170 0.000 0.000 0.286 157 I C 1.593 177.770 176.117 0.100 0.000 1.194 157 I CA 1.965 63.349 61.300 0.140 0.000 1.392 157 I CB -0.421 37.637 38.000 0.097 0.000 1.476 157 I HN 0.638 nan 8.210 nan 0.000 0.579 158 G N 4.231 113.101 108.800 0.116 0.000 2.213 158 G HA2 -0.186 3.774 3.960 0.000 0.000 0.236 158 G HA3 -0.186 3.774 3.960 0.000 0.000 0.236 158 G C 0.941 175.639 174.900 -0.337 0.000 0.991 158 G CA -0.205 44.864 45.100 -0.052 0.000 0.629 158 G HN 1.442 nan 8.290 nan 0.000 0.517 159 G N -0.627 108.016 108.800 -0.262 0.000 2.159 159 G HA2 0.250 4.210 3.960 0.000 0.000 0.227 159 G HA3 0.250 4.210 3.960 0.000 0.000 0.227 159 G C 0.806 175.611 174.900 -0.158 0.000 0.986 159 G CA 1.072 45.865 45.100 -0.511 0.000 0.651 159 G HN 2.298 nan 8.290 nan 0.000 0.523 160 A N 0.375 123.153 122.820 -0.070 0.000 2.537 160 A HA 0.539 4.859 4.320 0.000 0.000 0.260 160 A C 1.362 178.952 177.584 0.010 0.000 1.082 160 A CA 1.507 53.526 52.037 -0.030 0.000 0.765 160 A CB 0.088 19.081 19.000 -0.011 0.000 1.019 160 A HN 1.005 nan 8.150 nan 0.000 0.507 161 E N 1.652 121.855 120.200 0.006 0.000 2.332 161 E HA -0.277 4.073 4.350 0.000 0.000 0.223 161 E C 1.024 177.645 176.600 0.036 0.000 1.095 161 E CA 2.226 58.641 56.400 0.025 0.000 0.897 161 E CB -0.119 29.590 29.700 0.014 0.000 0.763 161 E HN 0.798 nan 8.360 nan 0.000 0.464 162 Q N 0.035 119.852 119.800 0.029 0.000 2.297 162 Q HA 0.341 4.681 4.340 0.000 0.000 0.267 162 Q C -1.258 174.771 176.000 0.047 0.000 1.006 162 Q CA 0.447 56.269 55.803 0.032 0.000 0.896 162 Q CB 1.094 29.846 28.738 0.023 0.000 1.186 162 Q HN 0.287 nan 8.270 nan 0.000 0.392 163 A N 5.974 128.824 122.820 0.049 0.000 2.350 163 A HA 0.464 4.784 4.320 0.000 0.000 0.293 163 A C -0.219 177.398 177.584 0.054 0.000 1.231 163 A CA -0.399 51.673 52.037 0.060 0.000 0.883 163 A CB 0.167 19.200 19.000 0.054 0.000 1.133 163 A HN 0.889 nan 8.150 nan 0.000 0.533 164 R N 1.059 121.597 120.500 0.063 0.000 2.948 164 R HA 0.818 5.158 4.340 0.000 0.000 0.216 164 R C -0.793 175.550 176.300 0.072 0.000 1.557 164 R CA -0.690 55.446 56.100 0.059 0.000 0.970 164 R CB 0.609 30.944 30.300 0.057 0.000 2.255 164 R HN 0.514 nan 8.270 nan 0.000 0.527 165 T N 0.667 115.269 114.554 0.080 0.000 3.435 165 T HA 0.156 4.506 4.350 0.000 0.000 0.344 165 T C -1.753 173.024 174.700 0.129 0.000 1.211 165 T CA -0.585 61.578 62.100 0.105 0.000 1.104 165 T CB 2.017 70.949 68.868 0.107 0.000 1.196 165 T HN 0.363 nan 8.240 nan 0.000 0.471 166 E N 1.593 121.880 120.200 0.145 0.000 2.179 166 E HA 0.607 4.957 4.350 0.000 0.000 0.275 166 E C -0.877 175.863 176.600 0.234 0.000 0.945 166 E CA -0.465 56.036 56.400 0.167 0.000 0.792 166 E CB 1.052 30.826 29.700 0.124 0.000 1.125 166 E HN 0.536 nan 8.360 nan 0.000 0.397 167 W N 3.292 124.607 121.300 0.025 0.000 2.398 167 W HA 0.629 5.289 4.660 0.000 0.000 0.645 167 W C -0.360 176.173 176.519 0.022 0.000 1.805 167 W CA 0.757 58.112 57.345 0.016 0.000 0.942 167 W CB -0.137 29.322 29.460 -0.001 0.000 3.378 167 W HN 0.630 nan 8.180 nan 0.000 0.713 168 A N 0.321 123.256 122.820 0.192 0.000 2.050 168 A HA 0.362 4.682 4.320 0.000 0.000 0.273 168 A C -0.426 177.027 177.584 -0.217 0.000 1.260 168 A CA 0.217 52.278 52.037 0.040 0.000 0.657 168 A CB -1.860 17.177 19.000 0.062 0.000 1.412 168 A HN 1.354 nan 8.150 nan 0.000 0.281 169 A N 1.649 124.291 122.820 -0.296 0.000 3.184 169 A HA 1.038 5.358 4.320 0.000 0.000 0.206 169 A C 0.222 177.743 177.584 -0.105 0.000 1.262 169 A CA 0.519 52.361 52.037 -0.324 0.000 0.891 169 A CB 1.063 19.702 19.000 -0.602 0.000 1.526 169 A HN 2.199 nan 8.150 nan 0.000 0.508 170 Q N -3.928 115.828 119.800 -0.074 0.000 2.944 170 Q HA 0.402 4.742 4.340 0.000 0.000 0.247 170 Q C 0.026 176.036 176.000 0.016 0.000 0.985 170 Q CA 0.718 56.520 55.803 -0.002 0.000 0.872 170 Q CB 0.153 28.899 28.738 0.013 0.000 2.052 170 Q HN 2.612 nan 8.270 nan 0.000 0.515 171 G N 1.933 110.756 108.800 0.038 0.000 3.594 171 G HA2 -0.241 3.719 3.960 0.000 0.000 0.285 171 G HA3 -0.241 3.719 3.960 0.000 0.000 0.285 171 G C -0.779 174.156 174.900 0.058 0.000 1.551 171 G CA 0.255 45.395 45.100 0.065 0.000 1.061 171 G HN 0.586 nan 8.290 nan 0.000 0.624 172 R N -0.936 119.597 120.500 0.055 0.000 2.647 172 R HA 0.491 4.831 4.340 0.000 0.000 0.260 172 R C -1.499 174.666 176.300 -0.225 0.000 1.154 172 R CA -0.135 55.924 56.100 -0.069 0.000 1.029 172 R CB 1.863 32.142 30.300 -0.036 0.000 1.262 172 R HN 0.840 nan 8.270 nan 0.000 0.437 173 V N 3.246 122.985 119.914 -0.292 0.000 2.546 173 V HA 0.186 4.306 4.120 0.000 0.000 0.260 173 V C -2.134 173.774 176.094 -0.310 0.000 0.933 173 V CA -1.044 61.074 62.300 -0.302 0.000 0.994 173 V CB 1.354 33.084 31.823 -0.156 0.000 1.160 173 V HN 0.550 nan 8.190 nan 0.000 0.523 174 P HA 0.264 nan 4.420 nan 0.000 0.279 174 P C 0.256 177.480 177.300 -0.126 0.000 1.318 174 P CA -0.132 62.818 63.100 -0.250 0.000 0.819 174 P CB 1.701 33.264 31.700 -0.229 0.000 0.927 175 L N 2.511 123.659 121.223 -0.124 0.000 2.627 175 L HA 0.085 4.425 4.340 0.000 0.000 0.233 175 L C 1.879 178.901 176.870 0.253 0.000 1.144 175 L CA 1.065 55.927 54.840 0.036 0.000 0.892 175 L CB -1.169 40.863 42.059 -0.044 0.000 1.039 175 L HN 0.533 nan 8.230 nan 0.000 0.442 176 H N -2.364 116.776 119.070 0.117 0.000 2.750 176 H HA 0.210 4.766 4.556 0.000 0.000 0.263 176 H C 0.285 175.746 175.328 0.221 0.000 0.964 176 H CA -0.193 55.976 56.048 0.203 0.000 1.205 176 H CB 0.678 30.486 29.762 0.077 0.000 1.454 176 H HN 0.148 nan 8.280 nan 0.000 0.503 177 T N 2.821 117.514 114.554 0.231 0.000 2.814 177 T HA 0.020 4.370 4.350 0.000 0.000 0.297 177 T C 1.350 176.106 174.700 0.093 0.000 0.956 177 T CA -0.303 61.874 62.100 0.128 0.000 1.123 177 T CB 1.516 70.424 68.868 0.067 0.000 0.902 177 T HN 0.115 nan 8.240 nan 0.000 0.528 178 L N 2.866 124.098 121.223 0.016 0.000 2.095 178 L HA 0.017 4.357 4.340 0.000 0.000 0.204 178 L C 2.251 179.114 176.870 -0.012 0.000 1.080 178 L CA 1.569 56.360 54.840 -0.082 0.000 0.759 178 L CB -0.844 41.134 42.059 -0.135 0.000 0.914 178 L HN 0.731 nan 8.230 nan 0.000 0.439 179 R N 0.083 120.601 120.500 0.031 0.000 4.160 179 R HA 0.217 4.557 4.340 0.000 0.000 0.216 179 R C 1.042 177.418 176.300 0.128 0.000 2.009 179 R CA 0.497 56.632 56.100 0.059 0.000 1.664 179 R CB -0.529 29.807 30.300 0.060 0.000 1.216 179 R HN 0.151 nan 8.270 nan 0.000 0.648 180 A N 2.182 125.087 122.820 0.142 0.000 2.536 180 A HA 0.038 4.358 4.320 0.000 0.000 0.219 180 A C 0.515 178.240 177.584 0.234 0.000 1.926 180 A CA 0.590 52.793 52.037 0.277 0.000 0.710 180 A CB -0.127 19.014 19.000 0.235 0.000 1.364 180 A HN 0.657 nan 8.150 nan 0.000 0.522 181 N N -1.653 117.151 118.700 0.172 0.000 2.728 181 N HA -0.103 4.637 4.740 0.000 0.000 0.271 181 N C -1.271 174.339 175.510 0.166 0.000 1.212 181 N CA 0.632 53.751 53.050 0.114 0.000 0.646 181 N CB -1.729 36.785 38.487 0.045 0.000 0.976 181 N HN 0.452 nan 8.380 nan 0.000 0.544 182 I N 1.105 121.794 120.570 0.198 0.000 2.512 182 I HA 0.266 4.436 4.170 0.000 0.000 0.287 182 I C -0.287 175.941 176.117 0.185 0.000 1.069 182 I CA -0.907 60.536 61.300 0.238 0.000 1.056 182 I CB 1.620 39.819 38.000 0.331 0.000 1.229 182 I HN 0.329 nan 8.210 nan 0.000 0.429 183 D N 5.232 125.716 120.400 0.140 0.000 2.348 183 D HA 0.065 4.705 4.640 0.000 0.000 0.253 183 D C -1.141 175.217 176.300 0.097 0.000 1.161 183 D CA 0.414 54.477 54.000 0.105 0.000 0.876 183 D CB 0.677 41.512 40.800 0.059 0.000 1.160 183 D HN 0.298 nan 8.370 nan 0.000 0.459 184 Y N 2.273 122.528 120.300 -0.074 0.000 2.360 184 Y HA 0.605 5.155 4.550 0.000 0.000 0.337 184 Y C -0.291 175.506 175.900 -0.171 0.000 1.039 184 Y CA -1.024 56.915 58.100 -0.268 0.000 1.109 184 Y CB 1.746 40.057 38.460 -0.249 0.000 1.201 184 Y HN 0.329 nan 8.280 nan 0.000 0.458 185 G N 6.022 114.394 108.800 -0.714 0.000 2.733 185 G HA2 0.408 4.368 3.960 0.000 0.000 0.289 185 G HA3 0.408 4.368 3.960 0.000 0.000 0.289 185 G C -2.335 172.226 174.900 -0.566 0.000 1.473 185 G CA -0.654 44.101 45.100 -0.576 0.000 1.123 185 G HN 0.635 nan 8.290 nan 0.000 0.544 186 F N 3.097 122.664 119.950 -0.639 0.000 2.399 186 F HA 0.793 5.320 4.527 0.000 0.000 0.334 186 F C 0.022 175.691 175.800 -0.220 0.000 1.097 186 F CA -1.036 56.729 58.000 -0.392 0.000 1.076 186 F CB 1.884 40.685 39.000 -0.331 0.000 1.162 186 F HN 0.656 nan 8.300 nan 0.000 0.495 187 A N 7.449 129.448 122.820 -1.369 0.000 2.375 187 A HA 0.551 4.871 4.320 0.000 0.000 0.295 187 A C -1.290 175.546 177.584 -1.247 0.000 1.066 187 A CA -0.731 50.664 52.037 -1.070 0.000 0.722 187 A CB 0.911 19.616 19.000 -0.492 0.000 1.206 187 A HN 0.863 nan 8.150 nan 0.000 0.435 188 L N 1.321 122.005 121.223 -0.899 0.000 2.475 188 L HA 0.767 5.107 4.340 0.000 0.000 0.212 188 L C 0.456 177.173 176.870 -0.255 0.000 1.204 188 L CA 0.728 55.334 54.840 -0.390 0.000 0.843 188 L CB 1.357 43.339 42.059 -0.128 0.000 1.360 188 L HN 1.268 nan 8.230 nan 0.000 0.527 189 A N 1.262 123.995 122.820 -0.145 0.000 2.411 189 A HA 0.365 4.685 4.320 0.000 0.000 0.303 189 A C -0.859 176.650 177.584 -0.126 0.000 1.038 189 A CA -0.676 51.281 52.037 -0.134 0.000 1.011 189 A CB 0.383 19.308 19.000 -0.125 0.000 1.505 189 A HN 0.656 nan 8.150 nan 0.000 0.380 190 R N 2.168 122.600 120.500 -0.115 0.000 2.296 190 R HA 0.465 4.806 4.340 0.000 0.000 0.327 190 R C 0.167 176.395 176.300 -0.121 0.000 1.137 190 R CA 0.177 56.213 56.100 -0.106 0.000 1.020 190 R CB 0.518 30.771 30.300 -0.078 0.000 1.110 190 R HN 0.717 nan 8.270 nan 0.000 0.499 191 T N -1.805 112.625 114.554 -0.205 0.000 2.940 191 T HA 0.175 4.525 4.350 0.000 0.000 0.288 191 T C 1.273 175.874 174.700 -0.164 0.000 1.033 191 T CA -0.845 61.099 62.100 -0.260 0.000 1.033 191 T CB 1.872 70.286 68.868 -0.758 0.000 1.079 191 T HN 0.337 nan 8.240 nan 0.000 0.496 192 T N 0.382 114.945 114.554 0.015 0.000 2.849 192 T HA -0.095 4.255 4.350 0.000 0.000 0.270 192 T C 0.744 175.521 174.700 0.129 0.000 1.066 192 T CA 1.559 63.715 62.100 0.093 0.000 1.130 192 T CB -0.798 68.164 68.868 0.156 0.000 0.864 192 T HN 0.858 nan 8.240 nan 0.000 0.481 193 Y N 0.645 120.954 120.300 0.015 0.000 2.845 193 Y HA 0.630 5.180 4.550 0.000 0.000 0.385 193 Y C 0.872 176.783 175.900 0.017 0.000 1.133 193 Y CA -0.734 57.375 58.100 0.015 0.000 1.660 193 Y CB -0.429 38.041 38.460 0.016 0.000 1.683 193 Y HN 0.231 nan 8.280 nan 0.000 0.503 194 G N -0.070 108.680 108.800 -0.083 0.000 2.475 194 G HA2 -0.080 3.880 3.960 0.000 0.000 0.223 194 G HA3 -0.080 3.880 3.960 0.000 0.000 0.223 194 G C -1.336 173.461 174.900 -0.171 0.000 1.201 194 G CA -0.460 44.584 45.100 -0.094 0.000 0.962 194 G HN 0.575 nan 8.290 nan 0.000 0.586 195 V N 0.766 120.601 119.914 -0.132 0.000 3.078 195 V HA 0.827 4.947 4.120 0.000 0.000 0.311 195 V C 0.128 176.171 176.094 -0.085 0.000 1.138 195 V CA -0.809 61.423 62.300 -0.113 0.000 1.007 195 V CB 1.869 33.669 31.823 -0.038 0.000 1.045 195 V HN 0.888 nan 8.190 nan 0.000 0.432 196 L N 0.909 122.091 121.223 -0.068 0.000 2.426 196 L HA 1.005 5.345 4.340 0.000 0.000 0.260 196 L C 0.190 177.081 176.870 0.035 0.000 1.233 196 L CA -0.059 54.769 54.840 -0.019 0.000 1.267 196 L CB 1.942 43.974 42.059 -0.045 0.000 1.814 196 L HN 0.915 nan 8.230 nan 0.000 0.561 197 G N 0.190 109.009 108.800 0.030 0.000 1.843 197 G HA2 0.403 4.363 3.960 0.000 0.000 0.278 197 G HA3 0.403 4.363 3.960 0.000 0.000 0.278 197 G C -1.646 173.281 174.900 0.045 0.000 1.708 197 G CA -0.467 44.674 45.100 0.068 0.000 0.918 197 G HN 0.211 nan 8.290 nan 0.000 0.661 198 V N 1.864 121.694 119.914 -0.141 0.000 2.837 198 V HA 0.679 4.799 4.120 0.000 0.000 0.310 198 V C 0.306 176.392 176.094 -0.014 0.000 1.059 198 V CA -0.564 61.702 62.300 -0.057 0.000 1.004 198 V CB 1.926 33.687 31.823 -0.103 0.000 1.045 198 V HN 0.658 nan 8.190 nan 0.000 0.465 199 K N 1.779 122.228 120.400 0.081 0.000 2.427 199 K HA 0.799 5.120 4.320 0.000 0.000 0.252 199 K C -1.006 175.656 176.600 0.103 0.000 0.931 199 K CA -0.508 55.856 56.287 0.129 0.000 0.793 199 K CB 2.353 35.104 32.500 0.419 0.000 1.211 199 K HN 0.812 nan 8.250 nan 0.000 0.426 200 A N 2.857 125.632 122.820 -0.075 0.000 2.330 200 A HA 0.645 4.965 4.320 0.000 0.000 0.313 200 A C -1.710 175.826 177.584 -0.080 0.000 1.124 200 A CA -0.592 51.441 52.037 -0.007 0.000 0.774 200 A CB 0.475 19.435 19.000 -0.066 0.000 1.198 200 A HN 0.635 nan 8.150 nan 0.000 0.465 201 Y N 3.370 123.712 120.300 0.071 0.000 2.332 201 Y HA 0.464 5.014 4.550 0.000 0.000 0.326 201 Y C -0.153 175.795 175.900 0.081 0.000 0.978 201 Y CA -1.167 56.995 58.100 0.103 0.000 1.205 201 Y CB 1.508 40.004 38.460 0.061 0.000 1.131 201 Y HN 0.485 nan 8.280 nan 0.000 0.462 202 I N 3.995 124.689 120.570 0.208 0.000 2.354 202 I HA 0.216 4.386 4.170 0.000 0.000 0.286 202 I C -0.618 175.636 176.117 0.228 0.000 1.007 202 I CA -0.962 60.439 61.300 0.168 0.000 1.167 202 I CB 0.493 38.547 38.000 0.090 0.000 1.320 202 I HN 0.387 nan 8.210 nan 0.000 0.458 203 F N 7.243 127.234 119.950 0.068 0.000 2.420 203 F HA 0.509 5.036 4.527 0.000 0.000 0.352 203 F C 0.011 175.836 175.800 0.042 0.000 1.108 203 F CA -0.366 57.669 58.000 0.058 0.000 1.162 203 F CB 0.897 39.925 39.000 0.046 0.000 1.118 203 F HN 0.401 nan 8.300 nan 0.000 0.510 204 L N 4.153 125.085 121.223 -0.485 0.000 2.675 204 L HA 0.591 4.931 4.340 0.000 0.000 0.190 204 L C 1.323 177.757 176.870 -0.726 0.000 1.372 204 L CA -0.052 54.517 54.840 -0.450 0.000 2.736 204 L CB -1.003 40.938 42.059 -0.197 0.000 2.582 204 L HN 0.651 nan 8.230 nan 0.000 1.043 205 G N -1.424 107.099 108.800 -0.463 0.000 2.940 205 G HA2 0.529 4.489 3.960 0.000 0.000 0.164 205 G HA3 0.529 4.489 3.960 0.000 0.000 0.164 205 G C -0.264 174.502 174.900 -0.225 0.000 1.326 205 G CA -0.046 44.847 45.100 -0.344 0.000 1.020 205 G HN 0.461 nan 8.290 nan 0.000 0.586 206 E N -2.575 117.589 120.200 -0.060 0.000 3.812 206 E HA 0.084 4.434 4.350 0.000 0.000 0.195 206 E C 2.045 178.664 176.600 0.031 0.000 1.229 206 E CA -0.161 56.264 56.400 0.041 0.000 0.844 206 E CB -0.094 29.669 29.700 0.105 0.000 3.096 206 E HN 0.034 nan 8.360 nan 0.000 0.617 207 V N 1.461 121.394 119.914 0.032 0.000 2.526 207 V HA -0.305 3.815 4.120 0.000 0.000 0.272 207 V C 1.082 177.185 176.094 0.015 0.000 1.159 207 V CA 2.465 64.779 62.300 0.024 0.000 1.138 207 V CB -1.888 29.946 31.823 0.019 0.000 0.718 207 V HN 0.500 nan 8.190 nan 0.000 0.470 208 I N 0.000 120.575 120.570 0.008 0.000 2.984 208 I HA 0.000 4.170 4.170 0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494