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 2xuy_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 0.000 174.885 174.900 -0.025 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 3 N N 0.040 118.723 118.700 -0.027 0.000 2.831 3 N HA 0.702 5.442 4.740 -0.000 0.000 0.276 3 N C -0.697 174.779 175.510 -0.058 0.000 1.416 3 N CA -0.636 52.387 53.050 -0.044 0.000 0.799 3 N CB 1.076 39.539 38.487 -0.039 0.000 1.554 3 N HN 0.068 nan 8.380 nan 0.000 0.541 4 K N -0.096 120.251 120.400 -0.089 0.000 3.387 4 K HA -0.080 4.240 4.320 -0.000 0.000 0.992 4 K C -0.492 176.028 176.600 -0.135 0.000 1.427 4 K CA -0.219 55.996 56.287 -0.119 0.000 1.165 4 K CB -0.792 31.661 32.500 -0.079 0.000 3.252 4 K HN 0.698 nan 8.250 nan 0.000 0.133 5 I N 1.102 121.563 120.570 -0.182 0.000 2.813 5 I HA 0.093 4.262 4.170 -0.000 0.000 0.287 5 I C 0.770 176.837 176.117 -0.085 0.000 1.196 5 I CA 0.219 61.430 61.300 -0.149 0.000 1.421 5 I CB 0.023 37.877 38.000 -0.243 0.000 1.365 5 I HN 0.612 nan 8.210 nan 0.000 0.591 6 H N 7.382 126.356 119.070 -0.160 0.000 3.125 6 H HA 0.056 4.611 4.556 -0.000 0.000 0.310 6 H C -1.378 173.852 175.328 -0.164 0.000 0.980 6 H CA -0.954 54.966 56.048 -0.214 0.000 1.422 6 H CB 0.847 30.538 29.762 -0.118 0.000 1.432 6 H HN 0.498 nan 8.280 nan 0.000 0.577 7 P HA -0.201 nan 4.420 nan 0.000 0.226 7 P C 1.000 178.275 177.300 -0.043 0.000 1.146 7 P CA 0.907 64.004 63.100 -0.004 0.000 0.773 7 P CB 0.327 31.989 31.700 -0.064 0.000 0.772 8 I N 0.398 120.826 120.570 -0.236 0.000 2.272 8 I HA 0.003 4.173 4.170 -0.000 0.000 0.235 8 I C 2.757 178.730 176.117 -0.240 0.000 1.071 8 I CA 1.622 62.733 61.300 -0.314 0.000 1.374 8 I CB -2.254 35.424 38.000 -0.536 0.000 1.121 8 I HN -0.001 nan 8.210 nan 0.000 0.420 9 G N 0.587 109.239 108.800 -0.246 0.000 2.549 9 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.222 9 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.222 9 G C 1.563 176.482 174.900 0.030 0.000 1.100 9 G CA 0.360 45.401 45.100 -0.099 0.000 0.739 9 G HN 0.278 nan 8.290 nan 0.000 0.577 10 F N 1.153 121.024 119.950 -0.132 0.000 2.367 10 F HA 0.200 4.727 4.527 -0.000 0.000 0.298 10 F C 2.296 178.031 175.800 -0.109 0.000 1.094 10 F CA 0.320 58.261 58.000 -0.099 0.000 1.409 10 F CB -0.009 38.939 39.000 -0.087 0.000 1.064 10 F HN -0.014 nan 8.300 nan 0.000 0.528 11 R N 0.051 120.450 120.500 -0.168 0.000 2.005 11 R HA 0.124 4.464 4.340 -0.000 0.000 0.213 11 R C 2.090 178.218 176.300 -0.286 0.000 1.308 11 R CA 0.831 56.745 56.100 -0.309 0.000 1.022 11 R CB -1.124 29.023 30.300 -0.255 0.000 0.883 11 R HN 0.269 nan 8.270 nan 0.000 0.470 12 L N -0.816 120.196 121.223 -0.352 0.000 3.470 12 L HA -0.397 3.943 4.340 -0.000 0.000 0.053 12 L C 2.140 178.673 176.870 -0.562 0.000 4.368 12 L CA 1.963 56.442 54.840 -0.601 0.000 0.630 12 L CB -1.916 39.772 42.059 -0.619 0.000 3.505 12 L HN 0.580 nan 8.230 nan 0.000 0.689 13 G N -0.191 108.395 108.800 -0.356 0.000 2.597 13 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.222 13 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.222 13 G C 0.484 175.297 174.900 -0.146 0.000 1.135 13 G CA 1.492 46.483 45.100 -0.181 0.000 0.759 13 G HN 0.542 nan 8.290 nan 0.000 0.595 14 I N -3.913 116.549 120.570 -0.179 0.000 3.095 14 I HA 0.472 4.642 4.170 -0.000 0.000 0.310 14 I C 0.948 176.969 176.117 -0.160 0.000 1.196 14 I CA 0.292 61.509 61.300 -0.138 0.000 0.985 14 I CB 1.706 39.636 38.000 -0.117 0.000 1.250 14 I HN 0.229 nan 8.210 nan 0.000 0.446 15 T N 1.412 115.896 114.554 -0.118 0.000 13.777 15 T HA -0.300 4.050 4.350 -0.000 0.000 0.419 15 T C 0.222 174.855 174.700 -0.112 0.000 1.441 15 T CA 1.594 63.631 62.100 -0.106 0.000 2.345 15 T CB -0.976 67.821 68.868 -0.118 0.000 2.780 15 T HN 0.875 nan 8.240 nan 0.000 0.449 16 R N 3.720 124.129 120.500 -0.151 0.000 2.500 16 R HA 0.548 4.887 4.340 -0.000 0.000 0.277 16 R C -1.075 175.088 176.300 -0.229 0.000 1.026 16 R CA -0.267 55.739 56.100 -0.157 0.000 1.058 16 R CB 0.631 30.837 30.300 -0.157 0.000 1.078 16 R HN 0.456 nan 8.270 nan 0.000 0.509 17 D N 1.038 121.330 120.400 -0.180 0.000 2.467 17 D HA 0.280 4.920 4.640 -0.000 0.000 0.245 17 D C -0.300 175.893 176.300 -0.179 0.000 1.038 17 D CA -0.256 53.644 54.000 -0.167 0.000 1.038 17 D CB 0.502 41.306 40.800 0.006 0.000 1.278 17 D HN 0.355 nan 8.370 nan 0.000 0.564 18 W N 0.834 122.114 121.300 -0.034 0.000 2.181 18 W HA 0.033 4.693 4.660 -0.000 0.000 0.335 18 W C 1.326 177.824 176.519 -0.034 0.000 1.310 18 W CA 0.190 57.508 57.345 -0.045 0.000 1.226 18 W CB 0.474 29.892 29.460 -0.070 0.000 1.155 18 W HN 0.552 nan 8.180 nan 0.000 0.565 19 E N 1.223 121.535 120.200 0.186 0.000 2.476 19 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 19 E C -0.163 176.507 176.600 0.116 0.000 1.064 19 E CA 0.210 56.670 56.400 0.100 0.000 0.866 19 E CB 0.181 29.914 29.700 0.056 0.000 0.952 19 E HN 0.298 nan 8.360 nan 0.000 0.492 20 S N -0.088 115.701 115.700 0.148 0.000 2.586 20 S HA 0.270 4.740 4.470 -0.000 0.000 0.296 20 S C -1.104 173.478 174.600 -0.030 0.000 1.120 20 S CA -1.194 57.075 58.200 0.115 0.000 0.927 20 S CB 0.693 63.988 63.200 0.158 0.000 1.114 20 S HN 0.224 nan 8.310 nan 0.000 0.453 21 R N 3.432 123.954 120.500 0.036 0.000 2.415 21 R HA 0.608 4.948 4.340 -0.000 0.000 0.292 21 R C -0.419 175.893 176.300 0.020 0.000 1.295 21 R CA -0.779 55.267 56.100 -0.090 0.000 1.137 21 R CB 0.590 30.902 30.300 0.020 0.000 1.135 21 R HN 0.817 nan 8.270 nan 0.000 0.560 22 W N 1.250 122.488 121.300 -0.105 0.000 3.429 22 W HA 0.543 5.203 4.660 -0.000 0.000 0.355 22 W C -1.632 174.857 176.519 -0.051 0.000 1.131 22 W CA -1.343 55.961 57.345 -0.068 0.000 1.031 22 W CB 0.391 29.802 29.460 -0.081 0.000 1.534 22 W HN 0.181 nan 8.180 nan 0.000 0.605 23 Y N 0.643 121.174 120.300 0.384 0.000 2.581 23 Y HA 0.667 5.217 4.550 -0.000 0.000 0.345 23 Y C -0.970 175.070 175.900 0.233 0.000 1.036 23 Y CA -0.938 57.258 58.100 0.161 0.000 1.042 23 Y CB 1.954 40.447 38.460 0.054 0.000 1.289 23 Y HN 0.772 nan 8.280 nan 0.000 0.471 24 A N 1.785 124.143 122.820 -0.771 0.000 2.582 24 A HA 0.609 4.929 4.320 -0.000 0.000 0.297 24 A C -0.919 176.356 177.584 -0.514 0.000 1.059 24 A CA -0.256 51.543 52.037 -0.397 0.000 0.705 24 A CB 0.471 19.430 19.000 -0.069 0.000 1.279 24 A HN 1.280 nan 8.150 nan 0.000 0.404 25 G N 0.280 108.941 108.800 -0.232 0.000 2.539 25 G HA2 0.456 4.416 3.960 -0.000 0.000 0.258 25 G HA3 0.456 4.416 3.960 -0.000 0.000 0.258 25 G C 0.457 175.327 174.900 -0.049 0.000 1.202 25 G CA -0.229 44.803 45.100 -0.112 0.000 0.851 25 G HN 1.082 nan 8.290 nan 0.000 0.556 26 K N -0.197 120.186 120.400 -0.028 0.000 3.277 26 K HA 0.153 4.473 4.320 -0.000 0.000 0.291 26 K C 0.403 176.987 176.600 -0.026 0.000 0.994 26 K CA 0.321 56.596 56.287 -0.020 0.000 1.147 26 K CB -0.062 32.422 32.500 -0.027 0.000 1.185 26 K HN 0.495 nan 8.250 nan 0.000 0.422 27 K N -0.558 119.826 120.400 -0.027 0.000 2.620 27 K HA 0.079 4.399 4.320 -0.000 0.000 0.208 27 K C 1.446 177.989 176.600 -0.094 0.000 1.582 27 K CA -0.330 55.938 56.287 -0.031 0.000 1.083 27 K CB 0.459 32.965 32.500 0.010 0.000 1.420 27 K HN -0.004 nan 8.250 nan 0.000 0.582 28 Q N -0.168 119.592 119.800 -0.066 0.000 2.387 28 Q HA 0.089 4.429 4.340 -0.000 0.000 0.212 28 Q C 1.591 177.553 176.000 -0.063 0.000 0.925 28 Q CA 0.626 56.383 55.803 -0.077 0.000 0.901 28 Q CB -0.140 28.588 28.738 -0.017 0.000 1.020 28 Q HN 0.183 nan 8.270 nan 0.000 0.545 29 Y N 2.895 123.145 120.300 -0.084 0.000 2.073 29 Y HA -0.370 4.180 4.550 -0.000 0.000 0.270 29 Y C 2.493 178.408 175.900 0.025 0.000 1.226 29 Y CA 2.432 60.560 58.100 0.047 0.000 1.117 29 Y CB -0.328 38.106 38.460 -0.042 0.000 0.939 29 Y HN 0.073 nan 8.280 nan 0.000 0.504 30 R N -1.061 119.519 120.500 0.133 0.000 2.096 30 R HA -0.228 4.112 4.340 -0.000 0.000 0.240 30 R C 2.182 178.512 176.300 0.051 0.000 1.139 30 R CA 2.098 58.210 56.100 0.021 0.000 0.952 30 R CB -0.458 29.758 30.300 -0.140 0.000 0.854 30 R HN 0.518 nan 8.270 nan 0.000 0.436 31 H N 0.344 119.478 119.070 0.106 0.000 2.395 31 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 31 H C 2.224 177.552 175.328 0.001 0.000 1.070 31 H CA 1.319 57.391 56.048 0.039 0.000 1.356 31 H CB -0.374 29.387 29.762 -0.000 0.000 1.401 31 H HN 0.268 nan 8.280 nan 0.000 0.524 32 L N 0.288 121.531 121.223 0.033 0.000 2.201 32 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 32 L C 2.492 179.378 176.870 0.027 0.000 1.105 32 L CA 0.423 55.138 54.840 -0.208 0.000 0.775 32 L CB -0.354 41.255 42.059 -0.749 0.000 0.913 32 L HN 0.126 nan 8.230 nan 0.000 0.440 33 L N -0.196 121.199 121.223 0.288 0.000 2.072 33 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 33 L C 2.251 179.250 176.870 0.215 0.000 1.079 33 L CA 1.469 56.533 54.840 0.374 0.000 0.752 33 L CB -0.346 41.955 42.059 0.402 0.000 0.906 33 L HN 0.127 nan 8.230 nan 0.000 0.436 34 L N -0.548 120.773 121.223 0.163 0.000 2.017 34 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 34 L C 2.435 179.355 176.870 0.083 0.000 1.073 34 L CA 1.891 56.801 54.840 0.117 0.000 0.745 34 L CB -0.353 41.773 42.059 0.113 0.000 0.894 34 L HN 0.536 nan 8.230 nan 0.000 0.432 35 E N 0.281 120.514 120.200 0.055 0.000 2.054 35 E HA -0.364 3.986 4.350 -0.000 0.000 0.225 35 E C 1.609 178.227 176.600 0.029 0.000 1.048 35 E CA 2.549 58.954 56.400 0.008 0.000 0.899 35 E CB -0.170 29.489 29.700 -0.068 0.000 0.801 35 E HN 0.491 nan 8.360 nan 0.000 0.495 36 D N -0.073 120.357 120.400 0.051 0.000 2.230 36 D HA -0.258 4.382 4.640 -0.000 0.000 0.189 36 D C 2.026 178.380 176.300 0.090 0.000 1.006 36 D CA 1.850 55.907 54.000 0.094 0.000 0.853 36 D CB -0.772 40.145 40.800 0.195 0.000 0.959 36 D HN 0.210 nan 8.370 nan 0.000 0.449 37 Q N 0.076 119.939 119.800 0.105 0.000 2.156 37 Q HA -0.208 4.132 4.340 -0.000 0.000 0.211 37 Q C 1.909 177.945 176.000 0.061 0.000 0.995 37 Q CA 1.982 57.837 55.803 0.086 0.000 0.877 37 Q CB -0.164 28.629 28.738 0.091 0.000 0.920 37 Q HN 0.522 nan 8.270 nan 0.000 0.416 38 R N -0.847 119.683 120.500 0.051 0.000 2.299 38 R HA 0.084 4.424 4.340 -0.000 0.000 0.197 38 R C 1.689 178.006 176.300 0.029 0.000 0.971 38 R CA 0.774 56.895 56.100 0.035 0.000 1.030 38 R CB -0.095 30.221 30.300 0.028 0.000 0.932 38 R HN 0.297 nan 8.270 nan 0.000 0.477 39 I N 0.941 121.531 120.570 0.033 0.000 2.385 39 I HA -0.054 4.116 4.170 -0.000 0.000 0.244 39 I C 2.338 178.476 176.117 0.034 0.000 1.089 39 I CA 0.582 61.899 61.300 0.028 0.000 1.410 39 I CB -0.297 37.719 38.000 0.027 0.000 1.117 39 I HN 0.064 nan 8.210 nan 0.000 0.429 40 R N 1.160 121.687 120.500 0.044 0.000 2.139 40 R HA -0.140 4.200 4.340 -0.000 0.000 0.243 40 R C 2.316 178.638 176.300 0.037 0.000 1.145 40 R CA 1.507 57.633 56.100 0.044 0.000 0.976 40 R CB -0.661 29.672 30.300 0.055 0.000 0.866 40 R HN 0.483 nan 8.270 nan 0.000 0.449 41 G N 1.437 110.258 108.800 0.035 0.000 2.453 41 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.215 41 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.215 41 G C 1.302 176.215 174.900 0.021 0.000 1.201 41 G CA 0.308 45.424 45.100 0.027 0.000 0.784 41 G HN 0.198 nan 8.290 nan 0.000 0.545 42 L N 0.432 121.668 121.223 0.021 0.000 2.129 42 L HA 0.029 4.369 4.340 -0.000 0.000 0.212 42 L C 2.611 179.494 176.870 0.023 0.000 1.087 42 L CA 1.381 56.232 54.840 0.019 0.000 0.757 42 L CB -0.367 41.702 42.059 0.017 0.000 0.896 42 L HN 0.236 nan 8.230 nan 0.000 0.434 43 L N -1.229 120.011 121.223 0.027 0.000 2.068 43 L HA -0.114 4.226 4.340 -0.000 0.000 0.204 43 L C 2.338 179.233 176.870 0.041 0.000 1.076 43 L CA 0.900 55.760 54.840 0.033 0.000 0.753 43 L CB -0.449 41.631 42.059 0.034 0.000 0.910 43 L HN 0.235 nan 8.230 nan 0.000 0.439 44 E N 0.092 120.313 120.200 0.037 0.000 2.393 44 E HA -0.226 4.124 4.350 -0.000 0.000 0.201 44 E C 1.434 178.054 176.600 0.033 0.000 1.025 44 E CA 0.927 57.350 56.400 0.038 0.000 0.856 44 E CB 0.169 29.881 29.700 0.021 0.000 0.771 44 E HN 0.469 nan 8.360 nan 0.000 0.526 45 K N 0.647 121.064 120.400 0.029 0.000 2.890 45 K HA 0.042 4.362 4.320 -0.000 0.000 0.187 45 K C 0.247 176.882 176.600 0.058 0.000 1.103 45 K CA 0.013 56.315 56.287 0.024 0.000 1.284 45 K CB -0.035 32.472 32.500 0.013 0.000 1.754 45 K HN -0.123 nan 8.250 nan 0.000 0.471 46 E N 1.458 121.686 120.200 0.046 0.000 2.271 46 E HA 0.025 4.375 4.350 -0.000 0.000 0.255 46 E C -0.501 176.136 176.600 0.062 0.000 1.177 46 E CA 0.418 56.850 56.400 0.053 0.000 0.946 46 E CB 0.233 29.954 29.700 0.035 0.000 1.009 46 E HN 0.252 nan 8.360 nan 0.000 0.451 47 L N 2.697 123.973 121.223 0.089 0.000 1.016 47 L HA -0.088 4.252 4.340 -0.000 0.000 0.502 47 L C 0.199 177.145 176.870 0.126 0.000 0.792 47 L CA 0.150 55.038 54.840 0.079 0.000 1.968 47 L CB -1.108 40.992 42.059 0.068 0.000 1.286 47 L HN 0.575 nan 8.230 nan 0.000 0.414 48 Y N 0.285 120.585 120.300 0.001 0.000 2.314 48 Y HA -0.015 4.535 4.550 -0.000 0.000 0.293 48 Y C 2.209 178.108 175.900 -0.001 0.000 1.129 48 Y CA 2.036 60.135 58.100 -0.003 0.000 1.201 48 Y CB -0.047 38.408 38.460 -0.007 0.000 0.999 48 Y HN 0.160 nan 8.280 nan 0.000 0.541 49 S N -0.328 115.343 115.700 -0.050 0.000 2.465 49 S HA -0.139 4.331 4.470 -0.000 0.000 0.241 49 S C 1.864 176.390 174.600 -0.123 0.000 1.000 49 S CA 0.998 59.123 58.200 -0.126 0.000 0.964 49 S CB -0.471 62.706 63.200 -0.037 0.000 0.763 49 S HN 0.605 nan 8.310 nan 0.000 0.512 50 A N -0.205 122.569 122.820 -0.077 0.000 2.259 50 A HA 0.566 4.886 4.320 -0.000 0.000 0.213 50 A C 1.154 178.705 177.584 -0.054 0.000 1.209 50 A CA 0.489 52.495 52.037 -0.052 0.000 0.910 50 A CB -0.248 18.746 19.000 -0.009 0.000 0.946 50 A HN 0.819 nan 8.150 nan 0.000 0.497 51 G N 1.197 109.960 108.800 -0.063 0.000 2.387 51 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.270 51 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.270 51 G C -0.038 174.874 174.900 0.020 0.000 0.957 51 G CA 0.271 45.356 45.100 -0.025 0.000 1.352 51 G HN 1.396 nan 8.290 nan 0.000 0.457 52 L N -0.396 120.856 121.223 0.048 0.000 2.380 52 L HA 0.757 5.097 4.340 -0.000 0.000 0.273 52 L C 1.054 177.950 176.870 0.043 0.000 1.138 52 L CA -0.238 54.632 54.840 0.049 0.000 0.832 52 L CB 1.456 43.545 42.059 0.049 0.000 1.124 52 L HN 0.501 nan 8.230 nan 0.000 0.454 53 A N 3.447 126.292 122.820 0.042 0.000 2.500 53 A HA 0.481 4.800 4.320 -0.000 0.000 0.267 53 A C 0.575 178.161 177.584 0.003 0.000 1.290 53 A CA -0.292 51.762 52.037 0.028 0.000 0.928 53 A CB 0.024 19.044 19.000 0.033 0.000 1.066 53 A HN 0.913 nan 8.150 nan 0.000 0.516 54 R N -2.858 117.621 120.500 -0.035 0.000 2.774 54 R HA 0.445 4.785 4.340 -0.000 0.000 0.279 54 R C -1.937 174.269 176.300 -0.158 0.000 1.022 54 R CA -0.488 55.524 56.100 -0.147 0.000 0.855 54 R CB 1.653 31.751 30.300 -0.337 0.000 1.279 54 R HN 0.003 nan 8.270 nan 0.000 0.485 55 V N 1.678 121.490 119.914 -0.170 0.000 2.786 55 V HA 0.103 4.223 4.120 -0.000 0.000 0.326 55 V C -1.193 174.850 176.094 -0.086 0.000 1.185 55 V CA -0.550 61.692 62.300 -0.097 0.000 1.355 55 V CB 0.952 32.767 31.823 -0.014 0.000 1.275 55 V HN 0.679 nan 8.190 nan 0.000 0.611 56 D N 2.220 122.502 120.400 -0.197 0.000 2.402 56 D HA 0.175 4.815 4.640 -0.000 0.000 0.268 56 D C -0.208 176.123 176.300 0.053 0.000 1.294 56 D CA 1.016 54.981 54.000 -0.057 0.000 0.945 56 D CB 0.400 41.183 40.800 -0.028 0.000 1.112 56 D HN 0.404 nan 8.370 nan 0.000 0.517 57 I N 3.354 123.983 120.570 0.098 0.000 2.378 57 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 57 I C 0.379 176.617 176.117 0.202 0.000 0.992 57 I CA -0.529 60.851 61.300 0.133 0.000 1.154 57 I CB 1.329 39.411 38.000 0.138 0.000 1.315 57 I HN 0.326 nan 8.210 nan 0.000 0.448 58 E N 6.078 126.378 120.200 0.165 0.000 2.404 58 E HA 0.757 5.107 4.350 -0.000 0.000 0.264 58 E C -1.070 175.601 176.600 0.119 0.000 0.946 58 E CA -1.116 55.402 56.400 0.196 0.000 0.806 58 E CB 2.688 32.472 29.700 0.141 0.000 1.334 58 E HN 0.413 nan 8.360 nan 0.000 0.429 59 R N -1.057 119.521 120.500 0.130 0.000 2.753 59 R HA 0.548 4.888 4.340 -0.000 0.000 0.272 59 R C -1.083 175.271 176.300 0.089 0.000 1.034 59 R CA -0.133 55.997 56.100 0.050 0.000 0.869 59 R CB 1.529 31.781 30.300 -0.080 0.000 1.264 59 R HN 0.584 nan 8.270 nan 0.000 0.481 60 A N 0.114 122.962 122.820 0.046 0.000 2.377 60 A HA 0.627 4.947 4.320 -0.000 0.000 0.174 60 A C -0.428 177.175 177.584 0.033 0.000 1.663 60 A CA 0.699 52.767 52.037 0.051 0.000 1.219 60 A CB 1.136 20.156 19.000 0.034 0.000 1.499 60 A HN 0.947 nan 8.150 nan 0.000 0.481 61 A N -0.120 122.704 122.820 0.006 0.000 1.610 61 A HA 0.469 4.789 4.320 -0.000 0.000 0.236 61 A C -0.043 177.527 177.584 -0.023 0.000 1.723 61 A CA 0.370 52.404 52.037 -0.006 0.000 1.769 61 A CB -0.997 18.007 19.000 0.007 0.000 0.649 61 A HN 0.567 nan 8.150 nan 0.000 0.829 62 D N -0.294 120.076 120.400 -0.048 0.000 2.439 62 D HA -0.187 4.453 4.640 -0.000 0.000 0.172 62 D C 0.398 176.671 176.300 -0.045 0.000 1.026 62 D CA 1.811 55.778 54.000 -0.056 0.000 1.043 62 D CB -1.114 39.662 40.800 -0.039 0.000 1.098 62 D HN 0.970 nan 8.370 nan 0.000 0.467 63 N N 1.878 120.561 118.700 -0.028 0.000 2.950 63 N HA 0.074 4.814 4.740 -0.000 0.000 0.313 63 N C -0.137 175.361 175.510 -0.020 0.000 1.213 63 N CA 0.139 53.180 53.050 -0.015 0.000 1.184 63 N CB -0.098 38.388 38.487 -0.001 0.000 1.454 63 N HN 0.107 nan 8.380 nan 0.000 0.532 64 V N 1.085 120.976 119.914 -0.038 0.000 2.509 64 V HA 0.015 4.135 4.120 -0.000 0.000 0.297 64 V C 1.812 177.903 176.094 -0.004 0.000 1.014 64 V CA 0.058 62.332 62.300 -0.044 0.000 1.127 64 V CB -0.374 31.412 31.823 -0.062 0.000 0.925 64 V HN 0.654 nan 8.190 nan 0.000 0.480 65 A N 5.041 127.873 122.820 0.020 0.000 1.839 65 A HA 0.197 4.517 4.320 -0.000 0.000 0.213 65 A C 1.077 178.689 177.584 0.046 0.000 1.274 65 A CA 1.201 53.265 52.037 0.045 0.000 0.608 65 A CB -0.357 18.689 19.000 0.076 0.000 0.920 65 A HN 1.606 nan 8.150 nan 0.000 0.465 66 V N 0.098 120.047 119.914 0.059 0.000 5.851 66 V HA -0.141 3.979 4.120 -0.000 0.000 0.335 66 V C -0.267 175.870 176.094 0.072 0.000 0.546 66 V CA 0.706 63.038 62.300 0.054 0.000 1.140 66 V CB -2.766 29.077 31.823 0.034 0.000 1.294 66 V HN 0.696 nan 8.190 nan 0.000 0.532 67 T N 2.750 117.365 114.554 0.101 0.000 3.029 67 T HA 0.439 4.788 4.350 -0.000 0.000 0.346 67 T C 0.197 175.025 174.700 0.213 0.000 1.211 67 T CA -0.360 61.842 62.100 0.170 0.000 1.009 67 T CB 1.296 70.318 68.868 0.255 0.000 1.084 67 T HN 0.370 nan 8.240 nan 0.000 0.536 68 V N 5.445 125.452 119.914 0.156 0.000 2.370 68 V HA 0.098 4.217 4.120 -0.000 0.000 0.257 68 V C 0.619 176.841 176.094 0.214 0.000 1.064 68 V CA -0.534 61.838 62.300 0.120 0.000 0.975 68 V CB -0.889 30.979 31.823 0.075 0.000 1.067 68 V HN 0.851 nan 8.190 nan 0.000 0.485 69 H N 3.346 122.431 119.070 0.025 0.000 2.878 69 H HA 0.472 5.028 4.556 -0.000 0.000 0.290 69 H C -0.179 175.157 175.328 0.013 0.000 1.065 69 H CA -0.685 55.374 56.048 0.017 0.000 1.477 69 H CB 1.092 30.864 29.762 0.017 0.000 1.484 69 H HN 0.440 nan 8.280 nan 0.000 0.504 70 V N 1.482 121.466 119.914 0.116 0.000 3.181 70 V HA 0.479 4.599 4.120 -0.000 0.000 0.314 70 V C 0.513 176.626 176.094 0.032 0.000 1.173 70 V CA -0.507 61.829 62.300 0.060 0.000 1.052 70 V CB 1.846 33.692 31.823 0.038 0.000 1.123 70 V HN 0.854 nan 8.190 nan 0.000 0.454 71 A N 0.275 123.103 122.820 0.013 0.000 2.551 71 A HA 0.429 4.749 4.320 -0.000 0.000 0.252 71 A C 0.687 178.265 177.584 -0.010 0.000 1.199 71 A CA 0.135 52.172 52.037 -0.000 0.000 0.972 71 A CB 0.164 19.161 19.000 -0.004 0.000 1.153 71 A HN 0.448 nan 8.150 nan 0.000 0.559 72 K N 1.206 121.600 120.400 -0.010 0.000 3.122 72 K HA 0.299 4.619 4.320 -0.000 0.000 0.193 72 K C -2.065 174.530 176.600 -0.009 0.000 1.141 72 K CA -2.480 53.797 56.287 -0.017 0.000 0.975 72 K CB 0.643 33.122 32.500 -0.035 0.000 1.173 72 K HN 0.169 nan 8.250 nan 0.000 0.546 73 P HA -0.143 nan 4.420 nan 0.000 0.222 73 P C 1.150 178.449 177.300 -0.001 0.000 1.142 73 P CA 0.912 64.012 63.100 0.001 0.000 0.788 73 P CB 0.384 32.084 31.700 -0.001 0.000 0.767 74 G N 1.257 110.054 108.800 -0.006 0.000 2.604 74 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 74 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 74 G C 1.664 176.562 174.900 -0.003 0.000 1.265 74 G CA 1.577 46.674 45.100 -0.006 0.000 0.804 74 G HN 0.176 nan 8.290 nan 0.000 0.579 75 V N 1.695 121.606 119.914 -0.006 0.000 2.546 75 V HA -0.208 3.912 4.120 -0.000 0.000 0.254 75 V C 3.116 179.213 176.094 0.004 0.000 1.076 75 V CA 1.762 64.061 62.300 -0.003 0.000 1.087 75 V CB -1.078 30.739 31.823 -0.009 0.000 0.674 75 V HN 0.447 nan 8.190 nan 0.000 0.470 76 V N -2.301 117.616 119.914 0.006 0.000 2.970 76 V HA -0.009 4.111 4.120 -0.000 0.000 0.260 76 V C 1.942 178.043 176.094 0.011 0.000 1.100 76 V CA 1.641 63.949 62.300 0.013 0.000 1.122 76 V CB -0.597 31.237 31.823 0.018 0.000 0.721 76 V HN 0.482 nan 8.190 nan 0.000 0.483 77 I N 0.528 121.102 120.570 0.007 0.000 3.462 77 I HA 0.495 4.665 4.170 -0.000 0.000 0.290 77 I C 1.457 177.577 176.117 0.005 0.000 1.236 77 I CA 0.831 62.134 61.300 0.006 0.000 1.418 77 I CB 0.115 38.117 38.000 0.004 0.000 1.102 77 I HN 0.614 nan 8.210 nan 0.000 0.441 78 G N 2.481 111.284 108.800 0.004 0.000 2.660 78 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.215 78 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.215 78 G C -0.259 174.642 174.900 0.002 0.000 1.345 78 G CA -0.594 44.508 45.100 0.003 0.000 0.877 78 G HN 0.440 nan 8.290 nan 0.000 0.549 79 R N 0.148 120.648 120.500 0.001 0.000 2.332 79 R HA 0.595 4.935 4.340 -0.000 0.000 0.306 79 R C 0.984 177.284 176.300 0.000 0.000 1.117 79 R CA 0.011 56.111 56.100 0.000 0.000 1.108 79 R CB 0.791 31.090 30.300 -0.000 0.000 1.126 79 R HN 2.501 nan 8.270 nan 0.000 0.548 80 G N 0.819 109.620 108.800 0.000 0.000 2.218 80 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 80 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 80 G C 0.550 175.451 174.900 0.001 0.000 0.994 80 G CA -0.301 44.799 45.100 0.000 0.000 0.637 80 G HN 1.313 nan 8.290 nan 0.000 0.505 81 G N -0.612 108.189 108.800 0.002 0.000 2.919 81 G HA2 0.282 4.242 3.960 -0.000 0.000 0.225 81 G HA3 0.282 4.242 3.960 -0.000 0.000 0.225 81 G C -0.026 174.876 174.900 0.003 0.000 1.117 81 G CA 0.715 45.816 45.100 0.003 0.000 1.033 81 G HN 1.078 nan 8.290 nan 0.000 0.532 82 E N -1.058 119.144 120.200 0.003 0.000 2.603 82 E HA 0.194 4.544 4.350 -0.000 0.000 0.218 82 E C 1.885 178.487 176.600 0.005 0.000 0.878 82 E CA 0.286 56.688 56.400 0.003 0.000 1.348 82 E CB 0.203 29.905 29.700 0.003 0.000 1.318 82 E HN 0.376 nan 8.360 nan 0.000 0.673 83 R N 1.683 122.186 120.500 0.006 0.000 2.041 83 R HA 0.203 4.543 4.340 -0.000 0.000 0.221 83 R C 1.917 178.222 176.300 0.008 0.000 1.196 83 R CA 1.227 57.332 56.100 0.007 0.000 0.969 83 R CB -0.968 29.337 30.300 0.008 0.000 0.858 83 R HN 0.191 nan 8.270 nan 0.000 0.444 84 I N 0.520 121.095 120.570 0.009 0.000 2.761 84 I HA -0.225 3.945 4.170 -0.000 0.000 0.266 84 I C 1.269 177.391 176.117 0.008 0.000 1.239 84 I CA 1.198 62.504 61.300 0.010 0.000 1.451 84 I CB 0.018 38.024 38.000 0.010 0.000 1.096 84 I HN 0.159 nan 8.210 nan 0.000 0.465 85 R N 0.160 120.664 120.500 0.006 0.000 2.112 85 R HA 0.005 4.344 4.340 -0.000 0.000 0.216 85 R C 2.208 178.511 176.300 0.005 0.000 1.080 85 R CA 1.542 57.645 56.100 0.005 0.000 0.996 85 R CB -0.831 29.471 30.300 0.004 0.000 0.902 85 R HN 0.482 nan 8.270 nan 0.000 0.449 86 V N -0.937 118.981 119.914 0.005 0.000 2.407 86 V HA -0.145 3.974 4.120 -0.000 0.000 0.248 86 V C 1.864 177.962 176.094 0.006 0.000 1.055 86 V CA 1.607 63.910 62.300 0.005 0.000 1.049 86 V CB -0.680 31.147 31.823 0.006 0.000 0.662 86 V HN 0.135 nan 8.190 nan 0.000 0.455 87 L N -0.321 120.907 121.223 0.008 0.000 2.072 87 L HA 0.001 4.341 4.340 -0.000 0.000 0.205 87 L C 3.081 179.955 176.870 0.008 0.000 1.079 87 L CA 1.617 56.463 54.840 0.010 0.000 0.752 87 L CB -0.761 41.306 42.059 0.013 0.000 0.906 87 L HN 0.188 nan 8.230 nan 0.000 0.436 88 R N 0.226 120.730 120.500 0.007 0.000 2.154 88 R HA -0.241 4.099 4.340 -0.000 0.000 0.248 88 R C 2.134 178.435 176.300 0.002 0.000 1.155 88 R CA 1.601 57.704 56.100 0.005 0.000 0.979 88 R CB -0.331 29.972 30.300 0.005 0.000 0.869 88 R HN 0.314 nan 8.270 nan 0.000 0.452 89 E N 0.932 121.133 120.200 0.002 0.000 2.046 89 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 89 E C 1.796 178.396 176.600 -0.000 0.000 0.982 89 E CA 1.256 57.656 56.400 0.000 0.000 0.800 89 E CB 0.114 29.815 29.700 0.001 0.000 0.756 89 E HN 0.175 nan 8.360 nan 0.000 0.449 90 E N 0.443 120.644 120.200 0.002 0.000 2.047 90 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 90 E C 2.368 178.968 176.600 0.000 0.000 0.987 90 E CA 0.730 57.132 56.400 0.002 0.000 0.799 90 E CB -0.468 29.235 29.700 0.005 0.000 0.752 90 E HN 0.337 nan 8.360 nan 0.000 0.449 91 L N 0.800 122.024 121.223 0.001 0.000 1.956 91 L HA -0.229 4.111 4.340 -0.000 0.000 0.216 91 L C 2.602 179.467 176.870 -0.008 0.000 1.073 91 L CA 1.639 56.478 54.840 -0.001 0.000 0.762 91 L CB -0.850 41.209 42.059 0.000 0.000 0.889 91 L HN 0.086 nan 8.230 nan 0.000 0.433 92 A N 0.027 122.842 122.820 -0.009 0.000 2.024 92 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 92 A C 2.329 179.906 177.584 -0.012 0.000 1.164 92 A CA 1.929 53.959 52.037 -0.013 0.000 0.643 92 A CB -0.615 18.378 19.000 -0.011 0.000 0.806 92 A HN 0.446 nan 8.150 nan 0.000 0.451 93 K N -0.124 120.271 120.400 -0.008 0.000 2.519 93 K HA -0.061 4.259 4.320 -0.000 0.000 0.196 93 K C 0.277 176.872 176.600 -0.009 0.000 1.041 93 K CA 1.287 57.569 56.287 -0.007 0.000 0.954 93 K CB -0.278 32.219 32.500 -0.004 0.000 0.774 93 K HN 0.543 nan 8.250 nan 0.000 0.480 94 L N -1.673 119.544 121.223 -0.011 0.000 3.165 94 L HA 0.417 4.757 4.340 -0.000 0.000 0.327 94 L C -1.302 175.557 176.870 -0.018 0.000 1.294 94 L CA -0.547 54.286 54.840 -0.012 0.000 0.838 94 L CB 0.686 42.740 42.059 -0.008 0.000 1.274 94 L HN 0.042 nan 8.230 nan 0.000 0.590 95 T N -3.283 111.258 114.554 -0.022 0.000 3.847 95 T HA 0.284 4.633 4.350 -0.000 0.000 0.174 95 T C 0.352 175.034 174.700 -0.030 0.000 0.512 95 T CA -0.266 61.816 62.100 -0.031 0.000 0.896 95 T CB -0.828 68.018 68.868 -0.038 0.000 1.363 95 T HN 0.588 nan 8.240 nan 0.000 0.515 96 G N 2.448 111.232 108.800 -0.026 0.000 2.279 96 G HA2 0.335 4.295 3.960 -0.000 0.000 0.285 96 G HA3 0.335 4.295 3.960 -0.000 0.000 0.285 96 G C -0.090 174.793 174.900 -0.028 0.000 0.910 96 G CA 0.310 45.396 45.100 -0.024 0.000 1.477 96 G HN 0.752 nan 8.290 nan 0.000 0.385 97 K N 1.373 121.756 120.400 -0.028 0.000 2.522 97 K HA 0.211 4.531 4.320 -0.000 0.000 0.275 97 K C -0.468 176.117 176.600 -0.025 0.000 1.006 97 K CA -1.062 55.205 56.287 -0.032 0.000 0.890 97 K CB 1.331 33.804 32.500 -0.045 0.000 1.475 97 K HN 0.128 nan 8.250 nan 0.000 0.441 98 N N 2.455 121.140 118.700 -0.025 0.000 3.050 98 N HA 0.049 4.789 4.740 -0.000 0.000 0.289 98 N C -0.551 174.950 175.510 -0.017 0.000 1.209 98 N CA 0.033 53.072 53.050 -0.018 0.000 1.154 98 N CB 0.179 38.657 38.487 -0.016 0.000 1.444 98 N HN 0.340 nan 8.380 nan 0.000 0.529 99 V N 0.227 120.132 119.914 -0.015 0.000 2.446 99 V HA 0.319 4.439 4.120 -0.000 0.000 0.276 99 V C 0.890 176.983 176.094 -0.002 0.000 1.030 99 V CA -0.742 61.551 62.300 -0.011 0.000 1.033 99 V CB 0.506 32.323 31.823 -0.010 0.000 0.993 99 V HN 0.346 nan 8.190 nan 0.000 0.477 100 A N 6.328 129.149 122.820 0.003 0.000 3.260 100 A HA 0.468 4.787 4.320 -0.000 0.000 0.268 100 A C 0.357 177.953 177.584 0.020 0.000 1.491 100 A CA -0.485 51.559 52.037 0.011 0.000 1.181 100 A CB -0.574 18.434 19.000 0.013 0.000 1.137 100 A HN 1.107 nan 8.150 nan 0.000 0.642 101 L N 1.102 122.336 121.223 0.020 0.000 2.615 101 L HA -0.042 4.298 4.340 -0.000 0.000 0.284 101 L C -0.449 176.440 176.870 0.032 0.000 1.237 101 L CA 0.506 55.363 54.840 0.028 0.000 0.905 101 L CB 0.174 42.247 42.059 0.023 0.000 1.149 101 L HN 0.548 nan 8.230 nan 0.000 0.499 102 N N 3.276 122.004 118.700 0.046 0.000 2.469 102 N HA 0.609 5.349 4.740 -0.000 0.000 0.286 102 N C -1.412 174.131 175.510 0.054 0.000 1.275 102 N CA -0.458 52.618 53.050 0.045 0.000 0.790 102 N CB 2.331 40.848 38.487 0.050 0.000 1.446 102 N HN 0.285 nan 8.380 nan 0.000 0.501 103 V N 1.130 121.066 119.914 0.037 0.000 2.709 103 V HA 0.402 4.522 4.120 -0.000 0.000 0.308 103 V C -0.653 175.445 176.094 0.007 0.000 1.062 103 V CA -0.635 61.685 62.300 0.034 0.000 0.901 103 V CB 2.148 33.983 31.823 0.019 0.000 1.003 103 V HN 0.485 nan 8.190 nan 0.000 0.425 104 Q N 2.358 122.161 119.800 0.005 0.000 2.397 104 Q HA 0.536 4.876 4.340 -0.000 0.000 0.275 104 Q C -0.855 175.127 176.000 -0.030 0.000 1.090 104 Q CA -0.466 55.303 55.803 -0.058 0.000 0.809 104 Q CB 3.269 31.890 28.738 -0.194 0.000 1.362 104 Q HN 0.884 nan 8.270 nan 0.000 0.431 105 E N 0.401 120.575 120.200 -0.043 0.000 2.284 105 E HA 0.671 5.021 4.350 -0.000 0.000 0.255 105 E C -1.206 175.379 176.600 -0.027 0.000 1.052 105 E CA -0.793 55.592 56.400 -0.024 0.000 0.904 105 E CB 1.672 31.358 29.700 -0.024 0.000 1.217 105 E HN 0.263 nan 8.360 nan 0.000 0.438 106 V N 2.708 122.612 119.914 -0.016 0.000 2.532 106 V HA 0.040 4.159 4.120 -0.000 0.000 0.294 106 V C 0.517 176.603 176.094 -0.014 0.000 1.036 106 V CA -0.568 61.724 62.300 -0.013 0.000 0.876 106 V CB 1.360 33.184 31.823 0.002 0.000 1.012 106 V HN 0.789 nan 8.190 nan 0.000 0.432 107 Q N 2.225 122.015 119.800 -0.017 0.000 2.012 107 Q HA -0.163 4.176 4.340 -0.000 0.000 0.211 107 Q C 0.343 176.334 176.000 -0.014 0.000 1.009 107 Q CA 1.869 57.662 55.803 -0.017 0.000 0.866 107 Q CB 0.026 28.753 28.738 -0.018 0.000 0.945 107 Q HN 0.733 nan 8.270 nan 0.000 0.414 108 N N -0.028 118.665 118.700 -0.012 0.000 2.531 108 N HA 0.140 4.880 4.740 -0.000 0.000 0.268 108 N C -2.210 173.295 175.510 -0.008 0.000 1.023 108 N CA -1.183 51.861 53.050 -0.011 0.000 0.896 108 N CB 1.599 40.079 38.487 -0.011 0.000 1.233 108 N HN 0.071 nan 8.380 nan 0.000 0.512 109 P HA -0.109 nan 4.420 nan 0.000 0.222 109 P C 0.650 177.946 177.300 -0.006 0.000 1.147 109 P CA 0.992 64.089 63.100 -0.006 0.000 0.790 109 P CB 0.508 32.201 31.700 -0.012 0.000 0.780 110 N N -0.457 118.238 118.700 -0.008 0.000 2.567 110 N HA 0.012 4.751 4.740 -0.000 0.000 0.195 110 N C 1.045 176.555 175.510 -0.001 0.000 1.242 110 N CA 0.365 53.412 53.050 -0.006 0.000 0.884 110 N CB -0.630 37.852 38.487 -0.008 0.000 1.007 110 N HN 0.159 nan 8.380 nan 0.000 0.450 111 L N -1.493 119.730 121.223 0.000 0.000 3.298 111 L HA 0.271 4.611 4.340 -0.000 0.000 0.296 111 L C -0.053 176.822 176.870 0.007 0.000 1.237 111 L CA -0.186 54.657 54.840 0.004 0.000 1.038 111 L CB 0.571 42.628 42.059 -0.003 0.000 1.423 111 L HN -0.008 nan 8.230 nan 0.000 0.605 112 S N 0.020 115.724 115.700 0.006 0.000 2.601 112 S HA 0.517 4.987 4.470 -0.000 0.000 0.312 112 S C 1.179 175.779 174.600 -0.000 0.000 1.107 112 S CA 0.102 58.306 58.200 0.007 0.000 1.129 112 S CB 1.487 64.694 63.200 0.010 0.000 0.982 112 S HN 0.297 nan 8.310 nan 0.000 0.469 113 A N 7.438 130.257 122.820 -0.002 0.000 1.896 113 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 113 A C -0.657 176.894 177.584 -0.055 0.000 1.206 113 A CA 2.029 54.051 52.037 -0.025 0.000 0.647 113 A CB -1.945 17.029 19.000 -0.043 0.000 0.828 113 A HN 0.677 nan 8.150 nan 0.000 0.455 114 P HA -0.133 nan 4.420 nan 0.000 0.218 114 P C 1.328 178.611 177.300 -0.028 0.000 1.146 114 P CA 0.964 64.034 63.100 -0.050 0.000 0.813 114 P CB -0.078 31.608 31.700 -0.024 0.000 0.778 115 L N -1.742 119.472 121.223 -0.015 0.000 2.084 115 L HA -0.081 4.259 4.340 -0.000 0.000 0.202 115 L C 2.368 179.231 176.870 -0.012 0.000 1.074 115 L CA 0.933 55.768 54.840 -0.009 0.000 0.757 115 L CB -1.156 40.899 42.059 -0.007 0.000 0.918 115 L HN -0.194 nan 8.230 nan 0.000 0.444 116 V N 0.573 120.480 119.914 -0.011 0.000 2.282 116 V HA -0.365 3.755 4.120 -0.000 0.000 0.249 116 V C 2.844 178.932 176.094 -0.010 0.000 1.057 116 V CA 1.913 64.209 62.300 -0.007 0.000 1.032 116 V CB -1.225 30.599 31.823 0.001 0.000 0.645 116 V HN 0.504 nan 8.190 nan 0.000 0.447 117 A N -0.596 122.209 122.820 -0.026 0.000 1.915 117 A HA -0.407 3.913 4.320 -0.000 0.000 0.220 117 A C 2.185 179.746 177.584 -0.038 0.000 1.198 117 A CA 2.723 54.733 52.037 -0.045 0.000 0.647 117 A CB -0.655 18.288 19.000 -0.095 0.000 0.825 117 A HN 0.658 nan 8.150 nan 0.000 0.456 118 Q N -1.446 118.343 119.800 -0.019 0.000 2.079 118 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 118 Q C 2.362 178.382 176.000 0.034 0.000 0.974 118 Q CA 1.334 57.150 55.803 0.022 0.000 0.840 118 Q CB -0.204 28.581 28.738 0.078 0.000 0.898 118 Q HN 0.684 nan 8.270 nan 0.000 0.430 119 R N 0.268 120.777 120.500 0.015 0.000 2.143 119 R HA -0.246 4.094 4.340 -0.000 0.000 0.239 119 R C 2.076 178.399 176.300 0.039 0.000 1.126 119 R CA 2.132 58.243 56.100 0.017 0.000 0.927 119 R CB -0.564 29.736 30.300 -0.000 0.000 0.860 119 R HN 0.156 nan 8.270 nan 0.000 0.433 120 V N 0.888 120.820 119.914 0.030 0.000 2.233 120 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 120 V C 2.548 178.676 176.094 0.057 0.000 1.050 120 V CA 2.041 64.369 62.300 0.048 0.000 1.010 120 V CB -1.071 30.773 31.823 0.036 0.000 0.637 120 V HN 0.649 nan 8.190 nan 0.000 0.444 121 A N -0.454 122.378 122.820 0.020 0.000 1.954 121 A HA -0.382 3.938 4.320 -0.000 0.000 0.222 121 A C 2.124 179.730 177.584 0.035 0.000 1.199 121 A CA 2.659 54.697 52.037 0.000 0.000 0.657 121 A CB -0.676 18.291 19.000 -0.056 0.000 0.823 121 A HN 0.701 nan 8.150 nan 0.000 0.463 122 E N -0.680 119.561 120.200 0.067 0.000 2.028 122 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 122 E C 2.309 178.982 176.600 0.121 0.000 0.988 122 E CA 1.332 57.789 56.400 0.095 0.000 0.799 122 E CB -0.259 29.509 29.700 0.113 0.000 0.755 122 E HN 0.789 nan 8.360 nan 0.000 0.447 123 Q N 0.284 120.196 119.800 0.188 0.000 2.297 123 Q HA -0.154 4.186 4.340 -0.000 0.000 0.208 123 Q C 2.149 178.299 176.000 0.249 0.000 0.981 123 Q CA 0.887 56.914 55.803 0.373 0.000 0.876 123 Q CB -0.187 28.806 28.738 0.425 0.000 0.921 123 Q HN 0.408 nan 8.270 nan 0.000 0.446 124 I N 0.508 121.162 120.570 0.139 0.000 2.676 124 I HA -0.190 3.980 4.170 -0.000 0.000 0.259 124 I C 1.487 177.622 176.117 0.030 0.000 1.194 124 I CA 1.002 62.357 61.300 0.092 0.000 1.473 124 I CB 0.014 38.055 38.000 0.069 0.000 1.096 124 I HN 0.185 nan 8.210 nan 0.000 0.443 125 E N 0.237 120.438 120.200 0.002 0.000 2.472 125 E HA 0.063 4.413 4.350 -0.000 0.000 0.196 125 E C 1.484 178.034 176.600 -0.082 0.000 1.033 125 E CA 0.003 56.376 56.400 -0.044 0.000 0.886 125 E CB 0.370 30.047 29.700 -0.038 0.000 0.944 125 E HN 0.311 nan 8.360 nan 0.000 0.492 126 R N 0.586 120.994 120.500 -0.153 0.000 2.393 126 R HA 0.212 4.552 4.340 -0.000 0.000 0.244 126 R C -0.519 175.412 176.300 -0.615 0.000 0.920 126 R CA -0.145 55.749 56.100 -0.344 0.000 1.076 126 R CB 0.249 30.324 30.300 -0.376 0.000 1.119 126 R HN -0.078 nan 8.270 nan 0.000 0.524 127 R N 0.307 120.588 120.500 -0.365 0.000 2.873 127 R HA -0.171 4.169 4.340 -0.000 0.000 0.281 127 R C -1.261 174.835 176.300 -0.341 0.000 0.933 127 R CA 0.526 56.488 56.100 -0.230 0.000 0.712 127 R CB -2.027 28.194 30.300 -0.132 0.000 1.780 127 R HN 0.027 nan 8.270 nan 0.000 0.488 128 F N 0.040 120.020 119.950 0.051 0.000 2.598 128 F HA 0.642 5.169 4.527 -0.000 0.000 0.327 128 F C 0.974 176.797 175.800 0.038 0.000 1.057 128 F CA -1.435 56.588 58.000 0.037 0.000 0.957 128 F CB 1.213 40.232 39.000 0.032 0.000 1.278 128 F HN 0.319 nan 8.300 nan 0.000 0.484 129 A N 1.597 124.587 122.820 0.283 0.000 2.901 129 A HA 0.240 4.560 4.320 -0.000 0.000 0.289 129 A C 1.264 178.924 177.584 0.126 0.000 1.779 129 A CA 0.064 52.192 52.037 0.151 0.000 1.352 129 A CB -1.329 17.737 19.000 0.110 0.000 1.008 129 A HN 0.719 nan 8.150 nan 0.000 0.596 130 V N 2.370 122.360 119.914 0.126 0.000 2.311 130 V HA -0.377 3.743 4.120 -0.000 0.000 0.256 130 V C 2.622 178.769 176.094 0.089 0.000 1.077 130 V CA 2.787 65.153 62.300 0.112 0.000 1.067 130 V CB -0.962 30.924 31.823 0.104 0.000 0.659 130 V HN 0.973 nan 8.190 nan 0.000 0.451 131 R N 0.425 120.973 120.500 0.080 0.000 2.155 131 R HA -0.151 4.189 4.340 -0.000 0.000 0.215 131 R C 2.501 178.835 176.300 0.057 0.000 1.123 131 R CA 2.165 58.308 56.100 0.072 0.000 0.882 131 R CB -0.865 29.474 30.300 0.064 0.000 0.789 131 R HN 0.366 nan 8.270 nan 0.000 0.452 132 R N 0.077 120.605 120.500 0.048 0.000 2.165 132 R HA -0.283 4.057 4.340 -0.000 0.000 0.254 132 R C 1.983 178.291 176.300 0.013 0.000 1.153 132 R CA 2.126 58.242 56.100 0.027 0.000 0.971 132 R CB -0.744 29.568 30.300 0.019 0.000 0.878 132 R HN 0.458 nan 8.270 nan 0.000 0.449 133 A N 1.130 123.962 122.820 0.020 0.000 1.882 133 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 133 A C 2.193 179.780 177.584 0.006 0.000 1.253 133 A CA 2.293 54.333 52.037 0.006 0.000 0.664 133 A CB -0.816 18.214 19.000 0.051 0.000 0.838 133 A HN 0.450 nan 8.150 nan 0.000 0.460 134 I N -1.577 119.008 120.570 0.026 0.000 2.110 134 I HA -0.238 3.932 4.170 -0.000 0.000 0.236 134 I C 2.440 178.561 176.117 0.008 0.000 1.068 134 I CA 1.756 63.068 61.300 0.020 0.000 1.333 134 I CB -0.494 37.525 38.000 0.031 0.000 1.054 134 I HN 0.263 nan 8.210 nan 0.000 0.402 135 K N 0.966 121.376 120.400 0.016 0.000 2.108 135 K HA -0.340 3.980 4.320 -0.000 0.000 0.219 135 K C 2.086 178.686 176.600 0.001 0.000 1.054 135 K CA 2.276 58.571 56.287 0.012 0.000 0.945 135 K CB -0.431 32.081 32.500 0.021 0.000 0.728 135 K HN 0.401 nan 8.250 nan 0.000 0.462 136 Q N -1.997 117.800 119.800 -0.005 0.000 2.297 136 Q HA 0.159 4.499 4.340 -0.000 0.000 0.203 136 Q C 1.759 177.751 176.000 -0.013 0.000 0.931 136 Q CA 0.711 56.507 55.803 -0.011 0.000 0.885 136 Q CB -0.028 28.699 28.738 -0.020 0.000 0.991 136 Q HN 0.384 nan 8.270 nan 0.000 0.498 137 A N 0.065 122.878 122.820 -0.013 0.000 2.084 137 A HA -0.161 4.158 4.320 -0.000 0.000 0.221 137 A C 1.981 179.563 177.584 -0.004 0.000 1.161 137 A CA 1.573 53.604 52.037 -0.011 0.000 0.653 137 A CB -0.520 18.478 19.000 -0.003 0.000 0.802 137 A HN 0.292 nan 8.150 nan 0.000 0.457 138 V N -0.895 119.016 119.914 -0.004 0.000 2.256 138 V HA -0.230 3.889 4.120 -0.000 0.000 0.240 138 V C 2.478 178.572 176.094 -0.001 0.000 1.036 138 V CA 1.940 64.238 62.300 -0.004 0.000 1.008 138 V CB -0.947 30.865 31.823 -0.018 0.000 0.648 138 V HN 0.611 nan 8.190 nan 0.000 0.453 139 Q N 0.750 120.548 119.800 -0.004 0.000 2.028 139 Q HA -0.324 4.016 4.340 -0.000 0.000 0.215 139 Q C 2.198 178.198 176.000 -0.000 0.000 1.041 139 Q CA 2.642 58.444 55.803 -0.002 0.000 0.897 139 Q CB -0.600 28.136 28.738 -0.005 0.000 1.017 139 Q HN 0.480 nan 8.270 nan 0.000 0.418 140 R N -1.080 119.417 120.500 -0.004 0.000 2.206 140 R HA -0.275 4.065 4.340 -0.000 0.000 0.240 140 R C 2.223 178.524 176.300 0.001 0.000 1.117 140 R CA 2.548 58.645 56.100 -0.004 0.000 0.915 140 R CB -1.189 29.107 30.300 -0.007 0.000 0.888 140 R HN 0.305 nan 8.270 nan 0.000 0.432 141 V N 1.075 120.993 119.914 0.007 0.000 2.222 141 V HA -0.397 3.723 4.120 -0.000 0.000 0.252 141 V C 2.456 178.559 176.094 0.015 0.000 1.060 141 V CA 2.312 64.620 62.300 0.013 0.000 1.027 141 V CB -0.514 31.324 31.823 0.025 0.000 0.644 141 V HN 0.398 nan 8.190 nan 0.000 0.448 142 M N -0.751 118.861 119.600 0.019 0.000 2.260 142 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 142 M C 2.102 178.410 176.300 0.013 0.000 1.066 142 M CA 1.621 56.934 55.300 0.022 0.000 1.082 142 M CB -1.338 31.275 32.600 0.021 0.000 1.388 142 M HN 0.562 nan 8.290 nan 0.000 0.419 143 E N -0.477 119.727 120.200 0.008 0.000 2.170 143 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 143 E C 1.892 178.492 176.600 0.001 0.000 0.981 143 E CA 0.780 57.182 56.400 0.003 0.000 0.830 143 E CB 0.412 30.112 29.700 0.000 0.000 0.775 143 E HN 0.372 nan 8.360 nan 0.000 0.470 144 S N -0.662 115.039 115.700 0.001 0.000 2.326 144 S HA 0.127 4.597 4.470 -0.000 0.000 0.211 144 S C 0.777 175.375 174.600 -0.003 0.000 1.031 144 S CA 0.993 59.191 58.200 -0.003 0.000 0.985 144 S CB 0.332 63.530 63.200 -0.003 0.000 0.961 144 S HN 0.411 nan 8.310 nan 0.000 0.436 145 G N -0.039 108.760 108.800 -0.002 0.000 2.040 145 G HA2 0.489 4.449 3.960 -0.000 0.000 0.195 145 G HA3 0.489 4.449 3.960 -0.000 0.000 0.195 145 G C -1.088 173.805 174.900 -0.011 0.000 2.245 145 G CA -0.210 44.887 45.100 -0.005 0.000 0.911 145 G HN 0.700 nan 8.290 nan 0.000 0.566 146 A N 2.414 125.235 122.820 0.001 0.000 2.513 146 A HA 0.662 4.982 4.320 -0.000 0.000 0.285 146 A C 0.133 177.742 177.584 0.041 0.000 1.047 146 A CA -0.740 51.294 52.037 -0.005 0.000 0.864 146 A CB 0.802 19.813 19.000 0.018 0.000 1.373 146 A HN 0.536 nan 8.150 nan 0.000 0.403 147 K N 1.792 122.218 120.400 0.042 0.000 3.245 147 K HA 0.402 4.721 4.320 -0.000 0.000 0.285 147 K C 0.510 177.317 176.600 0.345 0.000 1.156 147 K CA 0.665 57.047 56.287 0.159 0.000 1.162 147 K CB -0.158 32.436 32.500 0.158 0.000 1.365 147 K HN 1.292 nan 8.250 nan 0.000 0.316 148 G N -0.236 108.714 108.800 0.250 0.000 2.318 148 G HA2 0.391 4.351 3.960 -0.000 0.000 0.302 148 G HA3 0.391 4.351 3.960 -0.000 0.000 0.302 148 G C -1.834 173.175 174.900 0.180 0.000 1.633 148 G CA -0.537 44.684 45.100 0.202 0.000 0.965 148 G HN 0.344 nan 8.290 nan 0.000 0.698 149 A N 0.692 123.570 122.820 0.097 0.000 2.590 149 A HA 0.930 5.250 4.320 -0.000 0.000 0.296 149 A C -0.811 176.787 177.584 0.024 0.000 1.050 149 A CA 0.116 52.211 52.037 0.098 0.000 0.697 149 A CB 1.905 20.956 19.000 0.085 0.000 1.277 149 A HN 1.812 nan 8.150 nan 0.000 0.411 150 K N 0.976 121.406 120.400 0.050 0.000 2.502 150 K HA 0.834 5.154 4.320 -0.000 0.000 0.257 150 K C -1.881 174.740 176.600 0.036 0.000 0.938 150 K CA -0.588 55.661 56.287 -0.064 0.000 0.819 150 K CB 2.431 34.802 32.500 -0.214 0.000 1.333 150 K HN 0.779 nan 8.250 nan 0.000 0.434 151 V N 3.937 123.808 119.914 -0.072 0.000 2.971 151 V HA 0.623 4.743 4.120 -0.000 0.000 0.309 151 V C -0.772 175.310 176.094 -0.020 0.000 1.130 151 V CA -0.792 61.521 62.300 0.022 0.000 0.964 151 V CB 1.813 33.652 31.823 0.027 0.000 1.029 151 V HN 0.862 nan 8.190 nan 0.000 0.427 152 I N 0.744 121.366 120.570 0.086 0.000 2.842 152 I HA 0.835 5.005 4.170 -0.000 0.000 0.297 152 I C -1.411 174.794 176.117 0.148 0.000 1.380 152 I CA -0.934 60.434 61.300 0.113 0.000 1.018 152 I CB 2.156 40.238 38.000 0.137 0.000 1.311 152 I HN 0.299 nan 8.210 nan 0.000 0.439 153 V N 2.637 122.636 119.914 0.142 0.000 2.815 153 V HA 0.502 4.622 4.120 -0.000 0.000 0.314 153 V C 0.844 177.023 176.094 0.141 0.000 1.064 153 V CA -0.004 62.376 62.300 0.134 0.000 0.952 153 V CB 1.746 33.636 31.823 0.112 0.000 1.020 153 V HN 1.083 nan 8.190 nan 0.000 0.439 154 S N 2.774 118.556 115.700 0.137 0.000 2.081 154 S HA 0.448 4.918 4.470 -0.000 0.000 0.167 154 S C 0.504 175.169 174.600 0.109 0.000 1.409 154 S CA 0.435 58.711 58.200 0.126 0.000 2.079 154 S CB -0.237 63.038 63.200 0.125 0.000 0.384 154 S HN 1.520 nan 8.310 nan 0.000 0.360 155 G N -2.274 106.586 108.800 0.101 0.000 2.660 155 G HA2 0.637 4.597 3.960 -0.000 0.000 0.294 155 G HA3 0.637 4.597 3.960 -0.000 0.000 0.294 155 G C -0.503 174.462 174.900 0.110 0.000 1.369 155 G CA -0.913 44.243 45.100 0.094 0.000 0.912 155 G HN 0.513 nan 8.290 nan 0.000 0.479 156 R N -0.521 120.045 120.500 0.110 0.000 2.596 156 R HA -0.114 4.226 4.340 -0.000 0.000 0.496 156 R C 0.299 176.679 176.300 0.134 0.000 0.691 156 R CA -0.191 55.995 56.100 0.143 0.000 1.213 156 R CB -1.622 28.831 30.300 0.255 0.000 2.014 156 R HN 0.623 nan 8.270 nan 0.000 0.392 157 I N 1.598 122.226 120.570 0.097 0.000 2.919 157 I HA -0.119 4.051 4.170 -0.000 0.000 0.299 157 I C 1.611 177.733 176.117 0.009 0.000 1.221 157 I CA 2.090 63.438 61.300 0.081 0.000 1.424 157 I CB 0.089 38.131 38.000 0.070 0.000 1.358 157 I HN 0.576 nan 8.210 nan 0.000 0.551 158 G N 4.595 113.396 108.800 0.001 0.000 2.168 158 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.263 158 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.263 158 G C 1.014 175.736 174.900 -0.296 0.000 0.977 158 G CA 0.319 45.368 45.100 -0.086 0.000 0.659 158 G HN 1.640 nan 8.290 nan 0.000 0.533 159 G N -1.186 107.294 108.800 -0.533 0.000 2.179 159 G HA2 0.141 4.101 3.960 -0.000 0.000 0.260 159 G HA3 0.141 4.101 3.960 -0.000 0.000 0.260 159 G C 1.233 175.849 174.900 -0.473 0.000 0.977 159 G CA 1.191 45.605 45.100 -1.142 0.000 0.641 159 G HN 2.351 nan 8.290 nan 0.000 0.533 160 A N -0.214 122.472 122.820 -0.224 0.000 2.532 160 A HA 0.471 4.791 4.320 -0.000 0.000 0.248 160 A C 1.291 178.837 177.584 -0.063 0.000 1.118 160 A CA 1.572 53.545 52.037 -0.106 0.000 0.805 160 A CB 0.097 19.066 19.000 -0.051 0.000 1.068 160 A HN 0.585 nan 8.150 nan 0.000 0.518 161 E N -1.463 118.719 120.200 -0.031 0.000 2.166 161 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 161 E C 0.406 177.012 176.600 0.010 0.000 0.967 161 E CA 0.338 56.734 56.400 -0.006 0.000 0.840 161 E CB 0.168 29.863 29.700 -0.007 0.000 0.795 161 E HN 0.622 nan 8.360 nan 0.000 0.470 162 Q N 0.768 120.572 119.800 0.006 0.000 2.331 162 Q HA 0.364 4.704 4.340 -0.000 0.000 0.257 162 Q C -1.275 174.739 176.000 0.023 0.000 0.957 162 Q CA -0.276 55.535 55.803 0.014 0.000 0.923 162 Q CB 1.463 30.205 28.738 0.007 0.000 1.212 162 Q HN 0.184 nan 8.270 nan 0.000 0.443 163 A N 5.615 128.456 122.820 0.035 0.000 2.491 163 A HA 0.255 4.574 4.320 -0.000 0.000 0.261 163 A C 0.078 177.687 177.584 0.042 0.000 1.101 163 A CA -0.040 52.026 52.037 0.048 0.000 0.772 163 A CB 0.136 19.168 19.000 0.054 0.000 1.043 163 A HN 0.885 nan 8.150 nan 0.000 0.501 164 R N 0.839 121.368 120.500 0.048 0.000 2.138 164 R HA 0.701 5.041 4.340 -0.000 0.000 0.129 164 R C -0.356 175.983 176.300 0.064 0.000 1.410 164 R CA 0.323 56.451 56.100 0.046 0.000 1.523 164 R CB 0.077 30.402 30.300 0.043 0.000 1.468 164 R HN 0.782 nan 8.270 nan 0.000 0.550 165 T N 0.729 115.328 114.554 0.076 0.000 4.374 165 T HA 0.080 4.430 4.350 -0.000 0.000 0.374 165 T C -1.965 172.815 174.700 0.133 0.000 0.869 165 T CA -0.503 61.660 62.100 0.105 0.000 0.976 165 T CB 0.766 69.692 68.868 0.096 0.000 1.201 165 T HN 0.290 nan 8.240 nan 0.000 0.452 166 E N 3.224 123.517 120.200 0.154 0.000 2.175 166 E HA 0.631 4.981 4.350 -0.000 0.000 0.278 166 E C -0.563 176.193 176.600 0.259 0.000 0.969 166 E CA -0.560 55.950 56.400 0.183 0.000 0.796 166 E CB 0.825 30.608 29.700 0.138 0.000 1.104 166 E HN 0.641 nan 8.360 nan 0.000 0.395 167 W N 3.356 124.677 121.300 0.034 0.000 1.877 167 W HA 0.620 5.280 4.660 -0.000 0.000 0.645 167 W C -0.318 176.219 176.519 0.030 0.000 1.412 167 W CA 0.684 58.045 57.345 0.027 0.000 0.998 167 W CB -0.169 29.299 29.460 0.014 0.000 3.511 167 W HN 0.617 nan 8.180 nan 0.000 0.755 168 A N 0.264 122.953 122.820 -0.218 0.000 2.244 168 A HA 0.368 4.688 4.320 -0.000 0.000 0.605 168 A C -0.498 176.813 177.584 -0.456 0.000 0.381 168 A CA 0.147 52.010 52.037 -0.290 0.000 0.288 168 A CB -1.855 17.131 19.000 -0.024 0.000 3.501 168 A HN 1.558 nan 8.150 nan 0.000 0.485 169 A N 2.086 124.571 122.820 -0.559 0.000 2.726 169 A HA 1.056 5.376 4.320 -0.000 0.000 0.248 169 A C 0.004 177.467 177.584 -0.201 0.000 1.249 169 A CA 0.523 52.333 52.037 -0.379 0.000 0.846 169 A CB 1.275 19.982 19.000 -0.487 0.000 1.391 169 A HN 2.338 nan 8.150 nan 0.000 0.497 170 Q N -2.947 116.776 119.800 -0.129 0.000 2.903 170 Q HA 0.443 4.783 4.340 -0.000 0.000 0.277 170 Q C -0.027 175.959 176.000 -0.024 0.000 0.933 170 Q CA 0.384 56.154 55.803 -0.055 0.000 0.822 170 Q CB 0.632 29.353 28.738 -0.029 0.000 1.693 170 Q HN 2.750 nan 8.270 nan 0.000 0.447 171 G N 1.870 110.670 108.800 0.001 0.000 2.509 171 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.256 171 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.256 171 G C -0.987 173.917 174.900 0.005 0.000 1.152 171 G CA 0.094 45.210 45.100 0.027 0.000 0.951 171 G HN 0.645 nan 8.290 nan 0.000 0.559 172 R N -1.003 119.503 120.500 0.010 0.000 2.807 172 R HA 0.677 5.017 4.340 -0.000 0.000 0.276 172 R C -1.306 174.862 176.300 -0.220 0.000 0.979 172 R CA -0.610 55.420 56.100 -0.118 0.000 0.928 172 R CB 2.650 32.862 30.300 -0.147 0.000 1.191 172 R HN 0.769 nan 8.270 nan 0.000 0.471 173 V N 2.253 121.978 119.914 -0.314 0.000 3.029 173 V HA 0.144 4.264 4.120 -0.000 0.000 0.253 173 V C -2.460 173.484 176.094 -0.250 0.000 0.859 173 V CA -1.041 61.097 62.300 -0.270 0.000 0.970 173 V CB 1.504 33.284 31.823 -0.071 0.000 1.003 173 V HN 0.690 nan 8.190 nan 0.000 0.507 174 P HA 0.194 nan 4.420 nan 0.000 0.235 174 P C 1.192 178.496 177.300 0.007 0.000 1.720 174 P CA 0.049 63.039 63.100 -0.184 0.000 1.003 174 P CB 0.140 31.673 31.700 -0.278 0.000 1.968 175 L N -0.396 120.867 121.223 0.067 0.000 2.137 175 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 175 L C 2.210 179.174 176.870 0.158 0.000 1.085 175 L CA 1.657 56.569 54.840 0.120 0.000 0.760 175 L CB -1.019 41.086 42.059 0.077 0.000 0.893 175 L HN 0.466 nan 8.230 nan 0.000 0.434 176 H N -1.463 117.663 119.070 0.093 0.000 2.551 176 H HA 0.136 4.692 4.556 -0.000 0.000 0.266 176 H C 0.319 175.754 175.328 0.178 0.000 0.964 176 H CA 0.306 56.437 56.048 0.137 0.000 1.180 176 H CB 0.281 30.078 29.762 0.058 0.000 1.408 176 H HN 0.247 nan 8.280 nan 0.000 0.563 177 T N 2.324 117.009 114.554 0.219 0.000 2.845 177 T HA 0.065 4.415 4.350 -0.000 0.000 0.288 177 T C 1.407 176.125 174.700 0.030 0.000 0.980 177 T CA -0.557 61.616 62.100 0.121 0.000 1.071 177 T CB 1.486 70.399 68.868 0.075 0.000 0.941 177 T HN -0.009 nan 8.240 nan 0.000 0.487 178 L N 2.951 124.136 121.223 -0.063 0.000 1.993 178 L HA 0.033 4.373 4.340 -0.000 0.000 0.206 178 L C 1.788 178.585 176.870 -0.122 0.000 1.074 178 L CA 1.655 56.351 54.840 -0.240 0.000 0.746 178 L CB -0.999 40.892 42.059 -0.280 0.000 0.896 178 L HN 0.700 nan 8.230 nan 0.000 0.435 179 R N 0.298 120.767 120.500 -0.052 0.000 3.572 179 R HA 0.289 4.629 4.340 -0.000 0.000 0.186 179 R C 0.573 176.906 176.300 0.054 0.000 1.727 179 R CA 0.666 56.756 56.100 -0.016 0.000 1.267 179 R CB -0.526 29.773 30.300 -0.001 0.000 1.318 179 R HN 0.223 nan 8.270 nan 0.000 0.718 180 A N 2.524 125.389 122.820 0.074 0.000 1.977 180 A HA 0.089 4.408 4.320 -0.000 0.000 0.197 180 A C 0.416 178.137 177.584 0.228 0.000 1.554 180 A CA 0.138 52.326 52.037 0.253 0.000 1.037 180 A CB 0.152 19.299 19.000 0.246 0.000 1.083 180 A HN 0.687 nan 8.150 nan 0.000 0.471 181 N N -0.434 118.318 118.700 0.088 0.000 2.590 181 N HA -0.129 4.611 4.740 -0.000 0.000 0.273 181 N C -1.016 174.541 175.510 0.078 0.000 1.210 181 N CA 0.716 53.779 53.050 0.023 0.000 0.676 181 N CB -1.503 36.954 38.487 -0.050 0.000 0.881 181 N HN 0.453 nan 8.380 nan 0.000 0.550 182 I N 0.850 121.485 120.570 0.108 0.000 2.439 182 I HA 0.249 4.419 4.170 -0.000 0.000 0.283 182 I C -0.035 176.142 176.117 0.100 0.000 1.023 182 I CA -0.943 60.456 61.300 0.165 0.000 1.100 182 I CB 1.479 39.633 38.000 0.257 0.000 1.238 182 I HN 0.314 nan 8.210 nan 0.000 0.445 183 D N 5.744 126.195 120.400 0.084 0.000 2.351 183 D HA 0.088 4.727 4.640 -0.000 0.000 0.251 183 D C -1.440 174.905 176.300 0.075 0.000 1.137 183 D CA 0.430 54.466 54.000 0.060 0.000 0.879 183 D CB 1.127 41.950 40.800 0.038 0.000 1.181 183 D HN 0.415 nan 8.370 nan 0.000 0.448 184 Y N 1.987 122.218 120.300 -0.114 0.000 2.406 184 Y HA 0.552 5.102 4.550 -0.000 0.000 0.340 184 Y C -0.647 175.203 175.900 -0.084 0.000 0.975 184 Y CA -0.631 57.334 58.100 -0.225 0.000 1.056 184 Y CB 1.746 40.016 38.460 -0.317 0.000 1.210 184 Y HN 0.331 nan 8.280 nan 0.000 0.448 185 G N 4.749 113.164 108.800 -0.642 0.000 2.571 185 G HA2 0.555 4.515 3.960 -0.000 0.000 0.304 185 G HA3 0.555 4.515 3.960 -0.000 0.000 0.304 185 G C -2.573 172.032 174.900 -0.492 0.000 1.314 185 G CA -0.703 44.121 45.100 -0.460 0.000 0.975 185 G HN 0.577 nan 8.290 nan 0.000 0.485 186 F N 1.240 120.923 119.950 -0.445 0.000 2.578 186 F HA 0.843 5.370 4.527 -0.000 0.000 0.311 186 F C -0.238 175.485 175.800 -0.128 0.000 1.094 186 F CA -0.810 57.016 58.000 -0.290 0.000 0.923 186 F CB 2.165 40.999 39.000 -0.276 0.000 1.230 186 F HN 0.840 nan 8.300 nan 0.000 0.450 187 A N 4.347 126.591 122.820 -0.961 0.000 2.530 187 A HA 0.837 5.157 4.320 -0.000 0.000 0.288 187 A C -2.345 174.727 177.584 -0.854 0.000 1.172 187 A CA -0.698 50.912 52.037 -0.711 0.000 0.733 187 A CB 1.719 20.529 19.000 -0.317 0.000 1.320 187 A HN 0.619 nan 8.150 nan 0.000 0.419 188 L N 1.410 122.363 121.223 -0.451 0.000 2.417 188 L HA 0.489 4.829 4.340 -0.000 0.000 0.259 188 L C 0.443 177.206 176.870 -0.178 0.000 1.023 188 L CA -0.132 54.531 54.840 -0.294 0.000 0.901 188 L CB 0.201 42.137 42.059 -0.205 0.000 1.227 188 L HN 0.889 nan 8.230 nan 0.000 0.454 189 A N 4.872 127.608 122.820 -0.140 0.000 2.410 189 A HA 0.415 4.734 4.320 -0.000 0.000 0.292 189 A C 0.650 178.165 177.584 -0.116 0.000 1.232 189 A CA -0.369 51.608 52.037 -0.101 0.000 0.893 189 A CB -0.163 18.802 19.000 -0.059 0.000 1.131 189 A HN 0.682 nan 8.150 nan 0.000 0.530 190 R N 2.567 122.990 120.500 -0.129 0.000 2.233 190 R HA 0.431 4.771 4.340 -0.000 0.000 0.334 190 R C -0.172 176.009 176.300 -0.198 0.000 1.037 190 R CA -0.178 55.835 56.100 -0.146 0.000 0.920 190 R CB 0.129 30.360 30.300 -0.116 0.000 1.137 190 R HN 0.566 nan 8.270 nan 0.000 0.492 191 T N -0.909 113.456 114.554 -0.316 0.000 2.849 191 T HA 0.166 4.516 4.350 -0.000 0.000 0.276 191 T C 1.276 175.733 174.700 -0.406 0.000 0.971 191 T CA -0.585 61.222 62.100 -0.488 0.000 0.949 191 T CB 1.415 69.605 68.868 -1.131 0.000 1.093 191 T HN 0.381 nan 8.240 nan 0.000 0.545 192 T N 0.084 114.425 114.554 -0.356 0.000 2.821 192 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 192 T C 0.714 175.365 174.700 -0.082 0.000 1.046 192 T CA 1.446 63.470 62.100 -0.127 0.000 1.139 192 T CB -0.695 68.179 68.868 0.010 0.000 0.871 192 T HN 0.816 nan 8.240 nan 0.000 0.454 193 Y N 1.166 121.461 120.300 -0.008 0.000 2.880 193 Y HA 0.624 5.174 4.550 -0.000 0.000 0.386 193 Y C 0.827 176.727 175.900 0.001 0.000 1.172 193 Y CA -1.017 57.081 58.100 -0.003 0.000 1.770 193 Y CB -0.680 37.778 38.460 -0.003 0.000 1.809 193 Y HN 0.280 nan 8.280 nan 0.000 0.472 194 G N -0.369 108.382 108.800 -0.082 0.000 2.587 194 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.212 194 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.212 194 G C -1.487 173.348 174.900 -0.108 0.000 1.327 194 G CA -0.599 44.474 45.100 -0.046 0.000 0.898 194 G HN 0.497 nan 8.290 nan 0.000 0.551 195 V N 0.888 120.776 119.914 -0.042 0.000 2.715 195 V HA 0.814 4.934 4.120 -0.000 0.000 0.310 195 V C 0.050 176.143 176.094 -0.002 0.000 1.054 195 V CA -0.887 61.388 62.300 -0.041 0.000 0.928 195 V CB 1.704 33.517 31.823 -0.016 0.000 1.007 195 V HN 0.774 nan 8.190 nan 0.000 0.437 196 L N 2.731 123.947 121.223 -0.013 0.000 2.436 196 L HA 0.642 4.982 4.340 -0.000 0.000 0.268 196 L C 0.233 177.117 176.870 0.024 0.000 0.974 196 L CA -0.074 54.781 54.840 0.025 0.000 0.826 196 L CB 1.850 43.924 42.059 0.025 0.000 1.291 196 L HN 0.806 nan 8.230 nan 0.000 0.406 197 G N 2.525 111.381 108.800 0.093 0.000 2.343 197 G HA2 0.592 4.552 3.960 -0.000 0.000 0.319 197 G HA3 0.592 4.552 3.960 -0.000 0.000 0.319 197 G C -0.813 174.163 174.900 0.126 0.000 1.126 197 G CA -0.233 44.964 45.100 0.162 0.000 0.889 197 G HN 0.278 nan 8.290 nan 0.000 0.457 198 V N 2.071 121.983 119.914 -0.004 0.000 2.735 198 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 198 V C -0.283 175.879 176.094 0.114 0.000 1.061 198 V CA -0.957 61.366 62.300 0.039 0.000 0.913 198 V CB 1.874 33.666 31.823 -0.052 0.000 1.005 198 V HN 0.808 nan 8.190 nan 0.000 0.428 199 K N 2.256 122.761 120.400 0.176 0.000 2.508 199 K HA 0.919 5.239 4.320 -0.000 0.000 0.260 199 K C -1.046 175.661 176.600 0.178 0.000 0.949 199 K CA -0.755 55.649 56.287 0.194 0.000 0.834 199 K CB 2.950 35.713 32.500 0.438 0.000 1.365 199 K HN 0.855 nan 8.250 nan 0.000 0.437 200 A N 1.688 124.549 122.820 0.068 0.000 2.449 200 A HA 0.719 5.038 4.320 -0.000 0.000 0.302 200 A C -1.942 175.727 177.584 0.141 0.000 1.048 200 A CA -0.627 51.496 52.037 0.144 0.000 0.708 200 A CB 0.867 19.888 19.000 0.034 0.000 1.274 200 A HN 0.606 nan 8.150 nan 0.000 0.410 201 Y N 1.896 122.269 120.300 0.122 0.000 2.346 201 Y HA 0.574 5.124 4.550 -0.000 0.000 0.332 201 Y C -0.260 175.713 175.900 0.121 0.000 0.985 201 Y CA -0.905 57.292 58.100 0.163 0.000 1.112 201 Y CB 1.865 40.406 38.460 0.135 0.000 1.170 201 Y HN 0.473 nan 8.280 nan 0.000 0.447 202 I N 4.678 125.388 120.570 0.234 0.000 2.447 202 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 202 I C -1.194 175.061 176.117 0.231 0.000 1.023 202 I CA -0.792 60.618 61.300 0.184 0.000 1.083 202 I CB 1.716 39.777 38.000 0.101 0.000 1.245 202 I HN 0.454 nan 8.210 nan 0.000 0.434 203 F N 7.725 127.715 119.950 0.067 0.000 2.332 203 F HA 0.535 5.062 4.527 -0.000 0.000 0.368 203 F C -0.387 175.432 175.800 0.032 0.000 1.110 203 F CA -0.343 57.689 58.000 0.052 0.000 1.087 203 F CB 0.716 39.749 39.000 0.054 0.000 1.235 203 F HN 0.336 nan 8.300 nan 0.000 0.470 204 L N 4.188 125.173 121.223 -0.395 0.000 2.611 204 L HA 0.589 4.929 4.340 -0.000 0.000 0.187 204 L C 1.668 178.154 176.870 -0.639 0.000 1.334 204 L CA -0.018 54.586 54.840 -0.394 0.000 2.722 204 L CB -1.191 40.756 42.059 -0.187 0.000 2.570 204 L HN 0.563 nan 8.230 nan 0.000 1.073 205 G N -1.234 107.332 108.800 -0.390 0.000 2.590 205 G HA2 0.296 4.256 3.960 -0.000 0.000 0.276 205 G HA3 0.296 4.256 3.960 -0.000 0.000 0.276 205 G C -0.293 174.406 174.900 -0.334 0.000 1.337 205 G CA 0.184 45.095 45.100 -0.315 0.000 1.030 205 G HN 0.517 nan 8.290 nan 0.000 0.534 206 E N -2.996 117.125 120.200 -0.133 0.000 3.501 206 E HA 0.310 4.660 4.350 -0.000 0.000 0.101 206 E C 0.433 177.039 176.600 0.010 0.000 1.422 206 E CA -0.239 56.163 56.400 0.004 0.000 0.839 206 E CB 0.111 29.871 29.700 0.099 0.000 1.919 206 E HN 0.437 nan 8.360 nan 0.000 0.591 207 V N 0.000 119.931 119.914 0.029 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.309 62.300 0.015 0.000 1.235 207 V CB 0.000 31.828 31.823 0.009 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556