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 2zm6_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 0.000 174.900 174.900 -0.000 0.000 0.946 2 G CA 0.000 45.102 45.100 0.004 0.000 0.502 3 N N -0.351 118.351 118.700 0.004 0.000 2.938 3 N HA 0.647 5.387 4.740 0.000 0.000 0.335 3 N C 0.078 175.589 175.510 0.002 0.000 1.358 3 N CA -0.813 52.237 53.050 -0.000 0.000 0.812 3 N CB 1.477 39.968 38.487 0.006 0.000 1.233 3 N HN 0.466 nan 8.380 nan 0.000 0.593 4 K N -0.599 119.801 120.400 -0.002 0.000 5.199 4 K HA -0.134 4.186 4.320 0.000 0.000 0.460 4 K C 0.126 176.702 176.600 -0.039 0.000 0.352 4 K CA 1.248 57.535 56.287 0.000 0.000 1.973 4 K CB -1.807 30.705 32.500 0.019 0.000 0.539 4 K HN 1.085 nan 8.250 nan 0.000 0.601 5 I N -0.290 120.256 120.570 -0.040 0.000 8.155 5 I HA -0.242 3.928 4.170 0.000 0.000 0.126 5 I C -0.028 176.103 176.117 0.022 0.000 1.850 5 I CA 1.003 62.282 61.300 -0.035 0.000 2.041 5 I CB -1.189 36.733 38.000 -0.130 0.000 3.776 5 I HN 0.466 nan 8.210 nan 0.000 0.170 6 H N 9.501 128.528 119.070 -0.072 0.000 3.241 6 H HA 0.041 4.597 4.556 0.000 0.000 0.236 6 H C -0.997 174.318 175.328 -0.021 0.000 0.801 6 H CA -0.002 55.999 56.048 -0.079 0.000 1.394 6 H CB 0.785 30.584 29.762 0.062 0.000 1.482 6 H HN 0.553 nan 8.280 nan 0.000 0.500 7 P HA -0.332 nan 4.420 nan 0.000 0.222 7 P C 1.546 178.992 177.300 0.243 0.000 1.159 7 P CA 1.726 64.918 63.100 0.154 0.000 0.920 7 P CB 0.278 31.968 31.700 -0.016 0.000 0.793 8 I N -0.004 120.790 120.570 0.373 0.000 2.052 8 I HA -0.209 3.961 4.170 0.000 0.000 0.235 8 I C 2.824 179.008 176.117 0.110 0.000 1.046 8 I CA 2.049 63.504 61.300 0.257 0.000 1.308 8 I CB -1.769 36.488 38.000 0.429 0.000 1.031 8 I HN 0.018 nan 8.210 nan 0.000 0.395 9 G N 0.362 109.174 108.800 0.019 0.000 2.605 9 G HA2 -0.328 3.632 3.960 0.000 0.000 0.222 9 G HA3 -0.328 3.632 3.960 0.000 0.000 0.222 9 G C 1.473 176.400 174.900 0.045 0.000 1.092 9 G CA 0.804 45.831 45.100 -0.120 0.000 0.730 9 G HN 0.388 nan 8.290 nan 0.000 0.588 10 F N 0.529 120.443 119.950 -0.060 0.000 2.619 10 F HA 0.362 4.890 4.527 0.000 0.000 0.293 10 F C 2.337 178.091 175.800 -0.076 0.000 1.119 10 F CA -0.158 57.803 58.000 -0.064 0.000 1.445 10 F CB 0.051 39.021 39.000 -0.049 0.000 1.119 10 F HN 0.047 nan 8.300 nan 0.000 0.573 11 R N 0.399 120.784 120.500 -0.191 0.000 2.223 11 R HA 0.208 4.548 4.340 0.000 0.000 0.198 11 R C 0.384 176.524 176.300 -0.267 0.000 0.984 11 R CA 0.117 56.029 56.100 -0.314 0.000 1.018 11 R CB -0.231 29.917 30.300 -0.253 0.000 0.945 11 R HN 0.183 nan 8.270 nan 0.000 0.479 12 L N 0.026 121.065 121.223 -0.307 0.000 2.791 12 L HA 0.143 4.483 4.340 0.000 0.000 0.276 12 L C 0.890 177.527 176.870 -0.389 0.000 1.136 12 L CA 0.508 55.032 54.840 -0.527 0.000 1.008 12 L CB -0.208 41.299 42.059 -0.920 0.000 1.348 12 L HN 0.317 nan 8.230 nan 0.000 0.476 13 G N 2.356 110.992 108.800 -0.273 0.000 3.967 13 G HA2 -0.105 3.856 3.960 0.000 0.000 0.210 13 G HA3 -0.105 3.856 3.960 0.000 0.000 0.210 13 G C 0.600 175.455 174.900 -0.076 0.000 1.127 13 G CA 0.134 45.167 45.100 -0.111 0.000 0.887 13 G HN 0.356 nan 8.290 nan 0.000 0.367 14 I N 1.361 121.862 120.570 -0.115 0.000 3.098 14 I HA 0.300 4.471 4.170 0.000 0.000 0.241 14 I C 0.535 176.601 176.117 -0.085 0.000 1.081 14 I CA 1.642 62.891 61.300 -0.086 0.000 1.487 14 I CB -0.271 37.667 38.000 -0.103 0.000 1.366 14 I HN 0.132 nan 8.210 nan 0.000 0.463 15 T N 2.394 116.880 114.554 -0.114 0.000 3.103 15 T HA 0.549 4.899 4.350 0.000 0.000 0.352 15 T C -0.677 173.962 174.700 -0.101 0.000 1.048 15 T CA -0.344 61.704 62.100 -0.086 0.000 1.175 15 T CB 1.141 69.978 68.868 -0.051 0.000 1.029 15 T HN 0.202 nan 8.240 nan 0.000 0.498 16 R N 2.182 122.610 120.500 -0.120 0.000 3.584 16 R HA 0.081 4.421 4.340 0.000 0.000 0.307 16 R C -1.694 174.478 176.300 -0.212 0.000 0.755 16 R CA -0.185 55.836 56.100 -0.132 0.000 1.025 16 R CB -0.578 29.637 30.300 -0.142 0.000 1.456 16 R HN 0.579 nan 8.270 nan 0.000 0.438 17 D N 1.796 122.126 120.400 -0.116 0.000 2.384 17 D HA 0.201 4.841 4.640 0.000 0.000 0.244 17 D C 0.139 176.385 176.300 -0.089 0.000 1.251 17 D CA 0.564 54.518 54.000 -0.075 0.000 0.961 17 D CB 0.480 41.336 40.800 0.094 0.000 1.116 17 D HN 0.213 nan 8.370 nan 0.000 0.484 18 W N 0.325 121.621 121.300 -0.006 0.000 2.184 18 W HA 0.097 4.757 4.660 0.000 0.000 0.338 18 W C 1.079 177.593 176.519 -0.008 0.000 1.257 18 W CA -0.163 57.167 57.345 -0.024 0.000 1.243 18 W CB 0.473 29.890 29.460 -0.072 0.000 1.122 18 W HN 0.550 nan 8.180 nan 0.000 0.585 19 E N 0.648 120.981 120.200 0.221 0.000 2.482 19 E HA -0.073 4.277 4.350 0.000 0.000 0.196 19 E C 0.374 177.051 176.600 0.129 0.000 1.047 19 E CA 0.505 56.992 56.400 0.146 0.000 0.869 19 E CB 0.241 30.009 29.700 0.113 0.000 0.836 19 E HN 0.243 nan 8.360 nan 0.000 0.520 20 S N 0.644 116.411 115.700 0.113 0.000 2.382 20 S HA 0.239 4.709 4.470 0.000 0.000 0.228 20 S C -0.792 173.707 174.600 -0.168 0.000 0.996 20 S CA -1.128 57.104 58.200 0.053 0.000 1.094 20 S CB 0.366 63.616 63.200 0.083 0.000 1.209 20 S HN 0.157 nan 8.310 nan 0.000 0.420 21 R N 3.434 123.911 120.500 -0.038 0.000 2.294 21 R HA 0.871 5.211 4.340 0.000 0.000 0.319 21 R C -0.190 176.139 176.300 0.048 0.000 0.984 21 R CA -0.774 55.236 56.100 -0.149 0.000 0.861 21 R CB 0.860 31.170 30.300 0.016 0.000 1.104 21 R HN 0.801 nan 8.270 nan 0.000 0.451 22 W N 1.312 122.570 121.300 -0.070 0.000 2.809 22 W HA 0.330 4.990 4.660 0.000 0.000 0.431 22 W C -1.835 174.699 176.519 0.024 0.000 0.970 22 W CA -1.051 56.282 57.345 -0.020 0.000 1.382 22 W CB 0.401 29.838 29.460 -0.037 0.000 1.381 22 W HN 0.472 nan 8.180 nan 0.000 0.647 23 Y N 1.459 122.102 120.300 0.572 0.000 2.588 23 Y HA 0.715 5.265 4.550 0.000 0.000 0.343 23 Y C -0.861 175.337 175.900 0.496 0.000 1.065 23 Y CA -0.436 57.893 58.100 0.381 0.000 1.038 23 Y CB 1.821 40.386 38.460 0.176 0.000 1.297 23 Y HN 0.780 nan 8.280 nan 0.000 0.467 24 A N 1.794 124.217 122.820 -0.661 0.000 2.610 24 A HA 0.760 5.080 4.320 0.000 0.000 0.291 24 A C -0.991 176.400 177.584 -0.321 0.000 1.086 24 A CA -0.307 51.617 52.037 -0.189 0.000 0.677 24 A CB 0.890 20.081 19.000 0.317 0.000 1.278 24 A HN 1.275 nan 8.150 nan 0.000 0.414 25 G N -0.536 108.283 108.800 0.032 0.000 2.568 25 G HA2 0.507 4.467 3.960 0.000 0.000 0.293 25 G HA3 0.507 4.467 3.960 0.000 0.000 0.293 25 G C 0.076 175.024 174.900 0.080 0.000 1.347 25 G CA -0.458 44.686 45.100 0.074 0.000 1.039 25 G HN 0.551 nan 8.290 nan 0.000 0.523 26 K N -0.384 120.049 120.400 0.055 0.000 2.296 26 K HA 0.050 4.370 4.320 0.000 0.000 0.200 26 K C 1.920 178.554 176.600 0.057 0.000 1.048 26 K CA 0.728 57.031 56.287 0.027 0.000 0.966 26 K CB 0.087 32.592 32.500 0.009 0.000 0.754 26 K HN 0.409 nan 8.250 nan 0.000 0.466 27 K N 0.518 120.972 120.400 0.090 0.000 2.323 27 K HA 0.040 4.360 4.320 0.000 0.000 0.197 27 K C 1.736 178.475 176.600 0.232 0.000 1.043 27 K CA 0.570 56.934 56.287 0.128 0.000 0.997 27 K CB 0.332 32.897 32.500 0.109 0.000 0.807 27 K HN 0.093 nan 8.250 nan 0.000 0.497 28 Q N -1.260 118.658 119.800 0.196 0.000 2.431 28 Q HA 0.066 4.406 4.340 0.000 0.000 0.244 28 Q C 1.223 177.343 176.000 0.200 0.000 0.880 28 Q CA -0.038 55.896 55.803 0.218 0.000 0.954 28 Q CB 0.010 28.802 28.738 0.090 0.000 1.105 28 Q HN 0.198 nan 8.270 nan 0.000 0.558 29 Y N 2.949 123.294 120.300 0.073 0.000 1.967 29 Y HA -0.445 4.106 4.550 0.000 0.000 0.260 29 Y C 2.500 178.469 175.900 0.115 0.000 1.181 29 Y CA 2.707 60.886 58.100 0.131 0.000 1.097 29 Y CB -0.057 38.436 38.460 0.054 0.000 0.934 29 Y HN 0.068 nan 8.280 nan 0.000 0.492 30 R N -0.786 119.908 120.500 0.324 0.000 2.170 30 R HA -0.230 4.110 4.340 0.000 0.000 0.242 30 R C 1.798 178.103 176.300 0.010 0.000 1.145 30 R CA 1.969 58.145 56.100 0.128 0.000 0.984 30 R CB -0.868 29.406 30.300 -0.044 0.000 0.869 30 R HN 0.491 nan 8.270 nan 0.000 0.455 31 H N 0.855 119.972 119.070 0.079 0.000 2.266 31 H HA -0.037 4.519 4.556 0.000 0.000 0.308 31 H C 2.221 177.544 175.328 -0.009 0.000 1.057 31 H CA 1.516 57.578 56.048 0.023 0.000 1.330 31 H CB -0.583 29.179 29.762 -0.000 0.000 1.400 31 H HN 0.178 nan 8.280 nan 0.000 0.503 32 L N 0.737 122.017 121.223 0.095 0.000 1.976 32 L HA -0.255 4.085 4.340 0.000 0.000 0.223 32 L C 2.725 179.595 176.870 -0.000 0.000 1.081 32 L CA 1.572 56.362 54.840 -0.083 0.000 0.784 32 L CB -0.634 41.209 42.059 -0.359 0.000 0.896 32 L HN 0.201 nan 8.230 nan 0.000 0.438 33 L N -0.612 120.657 121.223 0.076 0.000 2.034 33 L HA -0.327 4.013 4.340 0.000 0.000 0.217 33 L C 2.523 179.446 176.870 0.089 0.000 1.077 33 L CA 2.000 56.914 54.840 0.123 0.000 0.769 33 L CB -0.386 41.727 42.059 0.090 0.000 0.890 33 L HN 0.461 nan 8.230 nan 0.000 0.435 34 L N -0.321 120.949 121.223 0.079 0.000 2.021 34 L HA -0.334 4.006 4.340 0.000 0.000 0.215 34 L C 2.495 179.396 176.870 0.053 0.000 1.074 34 L CA 2.135 57.014 54.840 0.065 0.000 0.760 34 L CB -0.359 41.743 42.059 0.071 0.000 0.889 34 L HN 0.437 nan 8.230 nan 0.000 0.433 35 E N -0.354 119.872 120.200 0.043 0.000 2.077 35 E HA -0.254 4.096 4.350 0.000 0.000 0.193 35 E C 1.787 178.402 176.600 0.025 0.000 0.989 35 E CA 1.387 57.799 56.400 0.020 0.000 0.800 35 E CB -0.051 29.643 29.700 -0.010 0.000 0.746 35 E HN 0.557 nan 8.360 nan 0.000 0.452 36 D N 0.602 121.028 120.400 0.045 0.000 2.137 36 D HA -0.234 4.406 4.640 0.000 0.000 0.189 36 D C 1.888 178.224 176.300 0.060 0.000 0.998 36 D CA 1.186 55.229 54.000 0.073 0.000 0.839 36 D CB -0.366 40.522 40.800 0.145 0.000 0.962 36 D HN 0.144 nan 8.370 nan 0.000 0.446 37 Q N -0.082 119.755 119.800 0.061 0.000 2.197 37 Q HA -0.204 4.136 4.340 0.000 0.000 0.207 37 Q C 2.075 178.096 176.000 0.035 0.000 0.984 37 Q CA 1.142 56.974 55.803 0.049 0.000 0.869 37 Q CB 0.161 28.929 28.738 0.049 0.000 0.906 37 Q HN 0.088 nan 8.270 nan 0.000 0.426 38 R N 0.245 120.763 120.500 0.030 0.000 2.096 38 R HA -0.104 4.236 4.340 0.000 0.000 0.235 38 R C 2.221 178.530 176.300 0.015 0.000 1.127 38 R CA 0.934 57.046 56.100 0.019 0.000 0.968 38 R CB -0.787 29.522 30.300 0.015 0.000 0.861 38 R HN 0.423 nan 8.270 nan 0.000 0.440 39 I N 0.866 121.447 120.570 0.018 0.000 2.052 39 I HA -0.347 3.824 4.170 0.000 0.000 0.235 39 I C 2.291 178.418 176.117 0.016 0.000 1.046 39 I CA 1.611 62.919 61.300 0.014 0.000 1.308 39 I CB -0.388 37.623 38.000 0.019 0.000 1.031 39 I HN 0.166 nan 8.210 nan 0.000 0.395 40 R N 0.774 121.288 120.500 0.023 0.000 2.303 40 R HA -0.115 4.225 4.340 0.000 0.000 0.225 40 R C 2.125 178.434 176.300 0.014 0.000 1.114 40 R CA 1.003 57.116 56.100 0.022 0.000 1.007 40 R CB -0.643 29.676 30.300 0.032 0.000 0.861 40 R HN 0.518 nan 8.270 nan 0.000 0.471 41 G N 0.484 109.291 108.800 0.012 0.000 2.534 41 G HA2 -0.126 3.834 3.960 0.000 0.000 0.217 41 G HA3 -0.126 3.834 3.960 0.000 0.000 0.217 41 G C 1.314 176.213 174.900 -0.002 0.000 1.128 41 G CA 0.115 45.218 45.100 0.004 0.000 0.784 41 G HN 0.149 nan 8.290 nan 0.000 0.542 42 L N -0.687 120.537 121.223 0.002 0.000 2.265 42 L HA 0.263 4.603 4.340 0.000 0.000 0.195 42 L C 2.766 179.639 176.870 0.004 0.000 1.083 42 L CA 0.139 54.979 54.840 0.001 0.000 0.798 42 L CB -0.311 41.749 42.059 0.002 0.000 0.989 42 L HN 0.131 nan 8.230 nan 0.000 0.472 43 L N 0.095 121.324 121.223 0.009 0.000 1.978 43 L HA -0.314 4.026 4.340 0.000 0.000 0.218 43 L C 2.469 179.352 176.870 0.022 0.000 1.075 43 L CA 1.750 56.599 54.840 0.016 0.000 0.767 43 L CB -0.632 41.436 42.059 0.016 0.000 0.890 43 L HN 0.314 nan 8.230 nan 0.000 0.434 44 E N -0.403 119.805 120.200 0.013 0.000 2.171 44 E HA -0.228 4.122 4.350 0.000 0.000 0.197 44 E C 2.222 178.812 176.600 -0.017 0.000 0.997 44 E CA 0.972 57.374 56.400 0.004 0.000 0.810 44 E CB 0.065 29.754 29.700 -0.018 0.000 0.738 44 E HN 0.300 nan 8.360 nan 0.000 0.467 45 K N 0.590 120.979 120.400 -0.019 0.000 2.007 45 K HA -0.065 4.255 4.320 0.000 0.000 0.206 45 K C 2.020 178.624 176.600 0.007 0.000 1.047 45 K CA 0.964 57.233 56.287 -0.031 0.000 0.937 45 K CB -0.101 32.383 32.500 -0.028 0.000 0.718 45 K HN 0.074 nan 8.250 nan 0.000 0.438 46 E N 0.636 120.849 120.200 0.021 0.000 2.033 46 E HA -0.051 4.299 4.350 0.000 0.000 0.189 46 E C 1.436 178.073 176.600 0.061 0.000 0.979 46 E CA 0.599 57.020 56.400 0.035 0.000 0.802 46 E CB -0.166 29.546 29.700 0.020 0.000 0.763 46 E HN 0.056 nan 8.360 nan 0.000 0.449 47 L N 1.957 123.215 121.223 0.059 0.000 2.873 47 L HA -0.028 4.312 4.340 0.000 0.000 0.252 47 L C 1.417 178.358 176.870 0.118 0.000 1.266 47 L CA 0.247 55.126 54.840 0.064 0.000 1.111 47 L CB -1.233 40.851 42.059 0.043 0.000 1.440 47 L HN 0.060 nan 8.230 nan 0.000 0.427 48 Y N 1.334 121.620 120.300 -0.022 0.000 2.060 48 Y HA -0.271 4.279 4.550 0.000 0.000 0.276 48 Y C 2.532 178.414 175.900 -0.030 0.000 1.127 48 Y CA 1.487 59.569 58.100 -0.030 0.000 1.104 48 Y CB -0.514 37.925 38.460 -0.035 0.000 0.983 48 Y HN 0.406 nan 8.280 nan 0.000 0.483 49 S N 0.423 116.057 115.700 -0.110 0.000 2.537 49 S HA -0.046 4.424 4.470 0.000 0.000 0.240 49 S C 1.989 176.508 174.600 -0.135 0.000 0.981 49 S CA 0.593 58.659 58.200 -0.223 0.000 0.948 49 S CB -0.806 62.327 63.200 -0.112 0.000 0.759 49 S HN 0.522 nan 8.310 nan 0.000 0.531 50 A N 1.468 124.247 122.820 -0.068 0.000 2.067 50 A HA 0.490 4.810 4.320 0.000 0.000 0.217 50 A C 1.568 179.123 177.584 -0.047 0.000 1.156 50 A CA 0.483 52.496 52.037 -0.040 0.000 0.683 50 A CB -0.991 18.006 19.000 -0.005 0.000 0.808 50 A HN 1.447 nan 8.150 nan 0.000 0.455 51 G N 0.022 108.779 108.800 -0.071 0.000 2.643 51 G HA2 -0.065 3.895 3.960 0.000 0.000 0.280 51 G HA3 -0.065 3.895 3.960 0.000 0.000 0.280 51 G C -0.132 174.763 174.900 -0.009 0.000 1.120 51 G CA 0.004 45.070 45.100 -0.057 0.000 1.165 51 G HN 1.437 nan 8.290 nan 0.000 0.540 52 L N -0.806 120.425 121.223 0.012 0.000 2.395 52 L HA 0.891 5.231 4.340 0.000 0.000 0.269 52 L C 0.838 177.735 176.870 0.046 0.000 1.133 52 L CA 0.033 54.897 54.840 0.041 0.000 0.812 52 L CB 1.341 43.435 42.059 0.058 0.000 1.125 52 L HN 0.630 nan 8.230 nan 0.000 0.452 53 A N 3.346 126.210 122.820 0.074 0.000 2.039 53 A HA 0.461 4.781 4.320 0.000 0.000 0.205 53 A C 0.627 178.271 177.584 0.100 0.000 2.297 53 A CA -0.397 51.687 52.037 0.079 0.000 1.472 53 A CB 0.049 19.104 19.000 0.093 0.000 1.030 53 A HN 0.760 nan 8.150 nan 0.000 0.511 54 R N -0.808 119.801 120.500 0.183 0.000 2.691 54 R HA 0.600 4.940 4.340 0.000 0.000 0.259 54 R C -1.559 174.804 176.300 0.105 0.000 1.048 54 R CA -0.279 55.932 56.100 0.186 0.000 1.086 54 R CB 1.607 32.111 30.300 0.340 0.000 1.166 54 R HN 0.239 nan 8.270 nan 0.000 0.526 55 V N 2.670 122.627 119.914 0.073 0.000 2.502 55 V HA 0.129 4.249 4.120 0.000 0.000 0.261 55 V C -1.254 174.860 176.094 0.033 0.000 0.996 55 V CA -0.699 61.615 62.300 0.023 0.000 1.095 55 V CB 0.623 32.467 31.823 0.036 0.000 1.325 55 V HN 0.781 nan 8.190 nan 0.000 0.574 56 D N 2.335 122.742 120.400 0.012 0.000 2.506 56 D HA 0.188 4.828 4.640 0.000 0.000 0.234 56 D C 0.161 176.493 176.300 0.053 0.000 1.143 56 D CA 0.805 54.835 54.000 0.049 0.000 0.871 56 D CB 0.842 41.664 40.800 0.036 0.000 1.190 56 D HN 0.294 nan 8.370 nan 0.000 0.459 57 I N 2.117 122.751 120.570 0.106 0.000 2.796 57 I HA 0.069 4.239 4.170 0.000 0.000 0.279 57 I C -0.242 175.996 176.117 0.202 0.000 1.289 57 I CA -0.399 60.982 61.300 0.135 0.000 1.021 57 I CB 0.540 38.644 38.000 0.174 0.000 1.414 57 I HN 0.210 nan 8.210 nan 0.000 0.562 58 E N 4.795 125.077 120.200 0.137 0.000 2.324 58 E HA 0.331 4.681 4.350 0.000 0.000 0.271 58 E C -0.156 176.502 176.600 0.097 0.000 1.028 58 E CA -0.141 56.348 56.400 0.149 0.000 0.890 58 E CB 1.447 31.203 29.700 0.094 0.000 1.004 58 E HN 0.383 nan 8.360 nan 0.000 0.431 59 R N 1.120 121.678 120.500 0.096 0.000 2.902 59 R HA 0.806 5.146 4.340 0.000 0.000 0.258 59 R C -0.495 175.788 176.300 -0.027 0.000 1.071 59 R CA -0.610 55.441 56.100 -0.081 0.000 1.024 59 R CB 2.016 32.063 30.300 -0.421 0.000 1.184 59 R HN 0.599 nan 8.270 nan 0.000 0.492 60 A N -0.034 122.743 122.820 -0.071 0.000 4.642 60 A HA 0.661 4.981 4.320 0.000 0.000 0.248 60 A C 0.018 177.568 177.584 -0.057 0.000 0.987 60 A CA 0.200 52.219 52.037 -0.030 0.000 0.622 60 A CB -0.294 18.699 19.000 -0.012 0.000 1.769 60 A HN 0.660 nan 8.150 nan 0.000 0.864 61 A N -0.033 122.765 122.820 -0.037 0.000 2.404 61 A HA -0.053 4.267 4.320 0.000 0.000 0.189 61 A C 1.300 178.848 177.584 -0.061 0.000 1.145 61 A CA 2.203 54.215 52.037 -0.041 0.000 0.839 61 A CB -1.103 17.881 19.000 -0.028 0.000 0.848 61 A HN 0.691 nan 8.150 nan 0.000 0.545 62 D N -0.434 119.936 120.400 -0.051 0.000 2.240 62 D HA -0.005 4.635 4.640 0.000 0.000 0.206 62 D C -0.028 176.235 176.300 -0.062 0.000 0.963 62 D CA 0.027 53.993 54.000 -0.057 0.000 0.863 62 D CB -0.324 40.450 40.800 -0.044 0.000 0.973 62 D HN 0.355 nan 8.370 nan 0.000 0.501 63 N N 1.261 119.930 118.700 -0.050 0.000 2.416 63 N HA 0.102 4.842 4.740 0.000 0.000 0.246 63 N C -0.061 175.414 175.510 -0.060 0.000 1.260 63 N CA 0.388 53.411 53.050 -0.045 0.000 0.897 63 N CB 1.821 40.290 38.487 -0.030 0.000 1.110 63 N HN -0.129 nan 8.380 nan 0.000 0.439 64 V N -0.482 119.402 119.914 -0.050 0.000 3.147 64 V HA 0.712 4.832 4.120 0.000 0.000 0.306 64 V C -0.973 175.104 176.094 -0.027 0.000 1.209 64 V CA -0.946 61.322 62.300 -0.054 0.000 1.023 64 V CB 2.068 33.848 31.823 -0.071 0.000 1.059 64 V HN 0.815 nan 8.190 nan 0.000 0.435 65 A N 2.494 125.307 122.820 -0.013 0.000 2.599 65 A HA 0.719 5.039 4.320 0.000 0.000 0.281 65 A C -1.204 176.381 177.584 0.002 0.000 1.137 65 A CA -0.338 51.697 52.037 -0.003 0.000 0.767 65 A CB 1.249 20.252 19.000 0.004 0.000 1.266 65 A HN 0.683 nan 8.150 nan 0.000 0.420 66 V N 2.717 122.626 119.914 -0.008 0.000 2.408 66 V HA 0.400 4.521 4.120 0.000 0.000 0.267 66 V C 0.430 176.501 176.094 -0.037 0.000 1.047 66 V CA 0.190 62.483 62.300 -0.012 0.000 0.937 66 V CB 1.250 33.067 31.823 -0.011 0.000 0.999 66 V HN 0.837 nan 8.190 nan 0.000 0.472 67 T N 5.061 119.576 114.554 -0.066 0.000 2.829 67 T HA 0.575 4.925 4.350 0.000 0.000 0.282 67 T C -0.335 174.238 174.700 -0.212 0.000 0.990 67 T CA -0.341 61.679 62.100 -0.133 0.000 1.028 67 T CB 1.570 70.340 68.868 -0.163 0.000 0.951 67 T HN 0.349 nan 8.240 nan 0.000 0.460 68 V N 4.582 124.372 119.914 -0.207 0.000 2.443 68 V HA 0.264 4.384 4.120 0.000 0.000 0.293 68 V C -0.521 175.482 176.094 -0.152 0.000 1.021 68 V CA -0.997 61.199 62.300 -0.174 0.000 0.848 68 V CB 1.104 32.890 31.823 -0.062 0.000 0.998 68 V HN 0.841 nan 8.190 nan 0.000 0.424 69 H N 3.919 122.999 119.070 0.017 0.000 2.934 69 H HA 0.465 5.022 4.556 0.000 0.000 0.273 69 H C -0.235 175.097 175.328 0.007 0.000 1.121 69 H CA 0.013 56.068 56.048 0.012 0.000 1.451 69 H CB 1.271 31.040 29.762 0.013 0.000 1.469 69 H HN 0.388 nan 8.280 nan 0.000 0.476 70 V N 1.788 121.773 119.914 0.118 0.000 2.815 70 V HA 0.367 4.488 4.120 0.000 0.000 0.314 70 V C 1.178 177.299 176.094 0.045 0.000 1.064 70 V CA -0.516 61.820 62.300 0.060 0.000 0.952 70 V CB 1.841 33.684 31.823 0.033 0.000 1.020 70 V HN 0.791 nan 8.190 nan 0.000 0.439 71 A N 2.440 125.271 122.820 0.018 0.000 1.975 71 A HA 0.113 4.433 4.320 0.000 0.000 0.215 71 A C 1.117 178.699 177.584 -0.003 0.000 1.170 71 A CA 0.781 52.819 52.037 0.002 0.000 0.656 71 A CB -0.029 18.962 19.000 -0.016 0.000 0.821 71 A HN 0.769 nan 8.150 nan 0.000 0.449 72 K N 0.156 120.552 120.400 -0.007 0.000 2.961 72 K HA 0.211 4.531 4.320 0.000 0.000 0.187 72 K C -2.228 174.369 176.600 -0.004 0.000 1.110 72 K CA -1.651 54.630 56.287 -0.011 0.000 0.968 72 K CB 1.158 33.644 32.500 -0.024 0.000 1.287 72 K HN 0.190 nan 8.250 nan 0.000 0.578 73 P HA -0.243 nan 4.420 nan 0.000 0.218 73 P C 1.279 178.580 177.300 0.001 0.000 1.150 73 P CA 1.420 64.524 63.100 0.006 0.000 0.841 73 P CB 0.100 31.808 31.700 0.012 0.000 0.784 74 G N -0.666 108.133 108.800 -0.001 0.000 2.615 74 G HA2 -0.058 3.902 3.960 0.000 0.000 0.213 74 G HA3 -0.058 3.902 3.960 0.000 0.000 0.213 74 G C 1.322 176.219 174.900 -0.005 0.000 1.135 74 G CA 0.413 45.511 45.100 -0.003 0.000 0.772 74 G HN 0.283 nan 8.290 nan 0.000 0.542 75 V N -0.578 119.332 119.914 -0.006 0.000 2.911 75 V HA -0.020 4.100 4.120 0.000 0.000 0.237 75 V C 2.691 178.783 176.094 -0.003 0.000 1.156 75 V CA 0.730 63.026 62.300 -0.007 0.000 1.180 75 V CB 0.197 32.013 31.823 -0.012 0.000 0.932 75 V HN 0.165 nan 8.190 nan 0.000 0.483 76 V N 0.960 120.873 119.914 -0.001 0.000 2.287 76 V HA -0.230 3.890 4.120 0.000 0.000 0.248 76 V C 2.423 178.517 176.094 0.000 0.000 1.053 76 V CA 1.820 64.121 62.300 0.002 0.000 1.027 76 V CB -0.807 31.018 31.823 0.003 0.000 0.646 76 V HN 0.370 nan 8.190 nan 0.000 0.447 77 I N 0.508 121.077 120.570 -0.000 0.000 2.226 77 I HA 0.069 4.240 4.170 0.000 0.000 0.245 77 I C 1.647 177.764 176.117 -0.001 0.000 1.100 77 I CA 1.575 62.874 61.300 -0.001 0.000 1.374 77 I CB -2.126 35.874 38.000 0.000 0.000 1.057 77 I HN 0.554 nan 8.210 nan 0.000 0.413 78 G N 1.618 110.416 108.800 -0.002 0.000 2.593 78 G HA2 -0.291 3.669 3.960 0.000 0.000 0.237 78 G HA3 -0.291 3.669 3.960 0.000 0.000 0.237 78 G C 0.189 175.088 174.900 -0.002 0.000 1.312 78 G CA 0.049 45.148 45.100 -0.002 0.000 0.896 78 G HN 0.691 nan 8.290 nan 0.000 0.574 79 R N 0.612 121.110 120.500 -0.002 0.000 2.288 79 R HA 0.502 4.842 4.340 0.000 0.000 0.330 79 R C 1.381 177.680 176.300 -0.002 0.000 1.069 79 R CA 0.597 56.696 56.100 -0.002 0.000 0.941 79 R CB 0.429 30.728 30.300 -0.002 0.000 0.998 79 R HN 2.563 nan 8.270 nan 0.000 0.452 80 G N 2.022 110.821 108.800 -0.002 0.000 2.270 80 G HA2 -0.312 3.648 3.960 0.000 0.000 0.268 80 G HA3 -0.312 3.648 3.960 0.000 0.000 0.268 80 G C 0.732 175.632 174.900 -0.001 0.000 0.982 80 G CA 0.336 45.435 45.100 -0.001 0.000 0.628 80 G HN 1.707 nan 8.290 nan 0.000 0.544 81 G N -0.747 108.052 108.800 -0.002 0.000 2.245 81 G HA2 0.246 4.206 3.960 0.000 0.000 0.116 81 G HA3 0.246 4.206 3.960 0.000 0.000 0.116 81 G C 0.376 175.274 174.900 -0.002 0.000 1.054 81 G CA 1.062 46.161 45.100 -0.002 0.000 0.728 81 G HN 1.618 nan 8.290 nan 0.000 0.483 82 E N 0.144 120.343 120.200 -0.002 0.000 2.216 82 E HA 0.157 4.507 4.350 0.000 0.000 0.192 82 E C 2.041 178.640 176.600 -0.002 0.000 0.973 82 E CA 0.947 57.345 56.400 -0.002 0.000 0.851 82 E CB -0.078 29.620 29.700 -0.002 0.000 0.804 82 E HN 0.433 nan 8.360 nan 0.000 0.477 83 R N 0.412 120.911 120.500 -0.002 0.000 2.090 83 R HA 0.177 4.517 4.340 0.000 0.000 0.219 83 R C 2.379 178.678 176.300 -0.002 0.000 1.100 83 R CA 0.937 57.037 56.100 -0.001 0.000 0.991 83 R CB -0.269 30.031 30.300 -0.000 0.000 0.893 83 R HN 0.397 nan 8.270 nan 0.000 0.443 84 I N 1.078 121.647 120.570 -0.002 0.000 2.567 84 I HA -0.259 3.911 4.170 0.000 0.000 0.257 84 I C 2.175 178.290 176.117 -0.004 0.000 1.184 84 I CA 1.155 62.453 61.300 -0.003 0.000 1.451 84 I CB -0.056 37.942 38.000 -0.003 0.000 1.089 84 I HN 0.118 nan 8.210 nan 0.000 0.441 85 R N 0.685 121.183 120.500 -0.004 0.000 2.055 85 R HA -0.090 4.250 4.340 0.000 0.000 0.228 85 R C 2.065 178.362 176.300 -0.005 0.000 1.143 85 R CA 2.246 58.343 56.100 -0.004 0.000 0.945 85 R CB -1.078 29.220 30.300 -0.004 0.000 0.841 85 R HN 0.229 nan 8.270 nan 0.000 0.429 86 V N 1.517 121.429 119.914 -0.004 0.000 2.220 86 V HA -0.329 3.791 4.120 0.000 0.000 0.250 86 V C 2.437 178.528 176.094 -0.004 0.000 1.056 86 V CA 2.376 64.674 62.300 -0.003 0.000 1.016 86 V CB -0.690 31.131 31.823 -0.002 0.000 0.639 86 V HN 0.356 nan 8.190 nan 0.000 0.446 87 L N -0.759 120.462 121.223 -0.003 0.000 2.089 87 L HA -0.293 4.047 4.340 0.000 0.000 0.213 87 L C 2.751 179.618 176.870 -0.005 0.000 1.079 87 L CA 1.942 56.780 54.840 -0.003 0.000 0.758 87 L CB -0.750 41.308 42.059 -0.002 0.000 0.891 87 L HN 0.294 nan 8.230 nan 0.000 0.433 88 R N -0.244 120.252 120.500 -0.007 0.000 2.081 88 R HA -0.192 4.148 4.340 0.000 0.000 0.235 88 R C 2.291 178.586 176.300 -0.009 0.000 1.131 88 R CA 1.620 57.715 56.100 -0.009 0.000 0.960 88 R CB -0.216 30.079 30.300 -0.009 0.000 0.856 88 R HN 0.411 nan 8.270 nan 0.000 0.436 89 E N 0.420 120.615 120.200 -0.008 0.000 2.046 89 E HA -0.159 4.191 4.350 0.000 0.000 0.190 89 E C 1.769 178.364 176.600 -0.008 0.000 0.982 89 E CA 0.775 57.169 56.400 -0.009 0.000 0.800 89 E CB 0.243 29.939 29.700 -0.008 0.000 0.756 89 E HN 0.158 nan 8.360 nan 0.000 0.449 90 E N 0.718 120.914 120.200 -0.007 0.000 2.160 90 E HA -0.202 4.148 4.350 0.000 0.000 0.195 90 E C 2.152 178.748 176.600 -0.007 0.000 0.991 90 E CA 0.684 57.081 56.400 -0.006 0.000 0.810 90 E CB -0.171 29.526 29.700 -0.004 0.000 0.742 90 E HN 0.389 nan 8.360 nan 0.000 0.466 91 L N -0.056 121.162 121.223 -0.008 0.000 2.049 91 L HA -0.018 4.322 4.340 0.000 0.000 0.203 91 L C 2.253 179.115 176.870 -0.013 0.000 1.074 91 L CA 1.642 56.476 54.840 -0.009 0.000 0.749 91 L CB -0.326 41.727 42.059 -0.010 0.000 0.907 91 L HN 0.020 nan 8.230 nan 0.000 0.439 92 A N -0.306 122.505 122.820 -0.014 0.000 2.070 92 A HA -0.151 4.169 4.320 0.000 0.000 0.220 92 A C 2.142 179.716 177.584 -0.016 0.000 1.159 92 A CA 1.118 53.145 52.037 -0.018 0.000 0.656 92 A CB -0.474 18.516 19.000 -0.018 0.000 0.800 92 A HN 0.390 nan 8.150 nan 0.000 0.453 93 K N -0.478 119.914 120.400 -0.013 0.000 2.211 93 K HA -0.085 4.235 4.320 0.000 0.000 0.204 93 K C 1.696 178.289 176.600 -0.012 0.000 1.047 93 K CA 0.971 57.251 56.287 -0.011 0.000 0.935 93 K CB -0.407 32.087 32.500 -0.009 0.000 0.728 93 K HN 0.613 nan 8.250 nan 0.000 0.452 94 L N 0.354 121.569 121.223 -0.012 0.000 2.208 94 L HA -0.018 4.322 4.340 0.000 0.000 0.196 94 L C 0.656 177.516 176.870 -0.018 0.000 1.130 94 L CA 0.633 55.466 54.840 -0.012 0.000 0.791 94 L CB -0.178 41.875 42.059 -0.009 0.000 0.969 94 L HN 0.109 nan 8.230 nan 0.000 0.468 95 T N -1.391 113.150 114.554 -0.022 0.000 2.761 95 T HA 0.314 4.664 4.350 0.000 0.000 0.296 95 T C 0.495 175.175 174.700 -0.033 0.000 0.934 95 T CA -0.352 61.729 62.100 -0.031 0.000 1.091 95 T CB 1.088 69.934 68.868 -0.036 0.000 0.896 95 T HN 0.351 nan 8.240 nan 0.000 0.515 96 G N 2.758 111.536 108.800 -0.037 0.000 3.717 96 G HA2 0.274 4.234 3.960 0.000 0.000 0.258 96 G HA3 0.274 4.234 3.960 0.000 0.000 0.258 96 G C 0.838 175.713 174.900 -0.042 0.000 1.088 96 G CA -0.722 44.357 45.100 -0.036 0.000 1.737 96 G HN 0.617 nan 8.290 nan 0.000 0.648 97 K N 0.341 120.715 120.400 -0.044 0.000 2.464 97 K HA 0.105 4.425 4.320 0.000 0.000 0.206 97 K C 0.722 177.297 176.600 -0.042 0.000 1.186 97 K CA -0.474 55.783 56.287 -0.050 0.000 0.990 97 K CB 0.308 32.769 32.500 -0.066 0.000 1.003 97 K HN 0.468 nan 8.250 nan 0.000 0.562 98 N N 1.528 120.208 118.700 -0.034 0.000 2.471 98 N HA -0.164 4.576 4.740 0.000 0.000 0.286 98 N C -1.265 174.227 175.510 -0.030 0.000 1.327 98 N CA 0.524 53.556 53.050 -0.028 0.000 0.657 98 N CB -0.549 37.922 38.487 -0.026 0.000 0.901 98 N HN 0.021 nan 8.380 nan 0.000 0.531 99 V N 2.166 122.063 119.914 -0.027 0.000 2.769 99 V HA 0.893 5.013 4.120 0.000 0.000 0.312 99 V C 0.428 176.510 176.094 -0.020 0.000 1.061 99 V CA 0.100 62.384 62.300 -0.027 0.000 0.931 99 V CB 1.723 33.527 31.823 -0.032 0.000 1.010 99 V HN 0.683 nan 8.190 nan 0.000 0.433 100 A N 5.757 128.566 122.820 -0.018 0.000 2.386 100 A HA 0.663 4.983 4.320 0.000 0.000 0.248 100 A C -0.272 177.303 177.584 -0.015 0.000 1.082 100 A CA -0.281 51.747 52.037 -0.014 0.000 0.789 100 A CB 0.432 19.425 19.000 -0.011 0.000 1.025 100 A HN 1.492 nan 8.150 nan 0.000 0.490 101 L N 3.252 124.466 121.223 -0.015 0.000 2.489 101 L HA 0.247 4.588 4.340 0.000 0.000 0.257 101 L C -0.562 176.296 176.870 -0.020 0.000 1.215 101 L CA -0.466 54.363 54.840 -0.018 0.000 0.915 101 L CB 0.167 42.217 42.059 -0.015 0.000 1.146 101 L HN 0.794 nan 8.230 nan 0.000 0.494 102 N N 1.158 119.843 118.700 -0.024 0.000 2.399 102 N HA 0.361 5.101 4.740 0.000 0.000 0.250 102 N C -0.876 174.613 175.510 -0.035 0.000 1.272 102 N CA -0.054 52.982 53.050 -0.023 0.000 0.928 102 N CB 2.126 40.602 38.487 -0.019 0.000 1.158 102 N HN 0.206 nan 8.380 nan 0.000 0.463 103 V N 1.482 121.383 119.914 -0.021 0.000 2.686 103 V HA 0.269 4.389 4.120 0.000 0.000 0.306 103 V C -0.650 175.451 176.094 0.011 0.000 1.065 103 V CA -0.637 61.653 62.300 -0.017 0.000 0.894 103 V CB 2.017 33.837 31.823 -0.005 0.000 1.004 103 V HN 0.550 nan 8.190 nan 0.000 0.424 104 Q N 2.610 122.434 119.800 0.039 0.000 2.321 104 Q HA 0.403 4.743 4.340 0.000 0.000 0.270 104 Q C -0.559 175.533 176.000 0.152 0.000 1.032 104 Q CA -0.518 55.354 55.803 0.115 0.000 0.784 104 Q CB 3.077 31.936 28.738 0.202 0.000 1.264 104 Q HN 0.826 nan 8.270 nan 0.000 0.448 105 E N 1.452 121.704 120.200 0.087 0.000 2.418 105 E HA 0.103 4.453 4.350 0.000 0.000 0.261 105 E C -0.882 175.749 176.600 0.051 0.000 1.070 105 E CA -0.192 56.243 56.400 0.059 0.000 0.931 105 E CB 0.862 30.580 29.700 0.030 0.000 0.954 105 E HN 0.252 nan 8.360 nan 0.000 0.439 106 V N 4.503 124.432 119.914 0.026 0.000 2.348 106 V HA 0.062 4.182 4.120 0.000 0.000 0.270 106 V C -0.239 175.844 176.094 -0.017 0.000 1.037 106 V CA -0.294 62.001 62.300 -0.009 0.000 0.872 106 V CB 0.979 32.797 31.823 -0.009 0.000 1.002 106 V HN 0.663 nan 8.190 nan 0.000 0.464 107 Q N 4.794 124.577 119.800 -0.028 0.000 2.431 107 Q HA 0.237 4.577 4.340 0.000 0.000 0.234 107 Q C 0.145 176.129 176.000 -0.027 0.000 1.203 107 Q CA 0.034 55.823 55.803 -0.023 0.000 0.902 107 Q CB -0.129 28.594 28.738 -0.025 0.000 1.455 107 Q HN 0.691 nan 8.270 nan 0.000 0.515 108 N N 2.277 120.964 118.700 -0.020 0.000 2.498 108 N HA -0.091 4.649 4.740 0.000 0.000 0.275 108 N C -2.324 173.173 175.510 -0.021 0.000 1.306 108 N CA -0.127 52.911 53.050 -0.019 0.000 0.648 108 N CB 0.087 38.562 38.487 -0.019 0.000 0.918 108 N HN 0.326 nan 8.380 nan 0.000 0.520 109 P HA -0.064 nan 4.420 nan 0.000 0.231 109 P C 0.512 177.803 177.300 -0.016 0.000 1.158 109 P CA 0.702 63.790 63.100 -0.019 0.000 0.763 109 P CB 0.279 31.967 31.700 -0.021 0.000 0.805 110 N N -0.420 118.272 118.700 -0.012 0.000 2.424 110 N HA 0.078 4.818 4.740 0.000 0.000 0.178 110 N C 1.650 177.158 175.510 -0.003 0.000 1.060 110 N CA 0.504 53.551 53.050 -0.006 0.000 0.901 110 N CB -0.105 38.379 38.487 -0.004 0.000 0.979 110 N HN 0.288 nan 8.380 nan 0.000 0.451 111 L N -0.327 120.891 121.223 -0.010 0.000 2.477 111 L HA 0.182 4.522 4.340 0.000 0.000 0.220 111 L C 0.342 177.207 176.870 -0.007 0.000 1.106 111 L CA 0.239 55.074 54.840 -0.008 0.000 0.851 111 L CB 0.219 42.267 42.059 -0.018 0.000 0.994 111 L HN -0.172 nan 8.230 nan 0.000 0.462 112 S N 0.784 116.476 115.700 -0.015 0.000 2.955 112 S HA 0.314 4.784 4.470 0.000 0.000 0.294 112 S C 1.361 175.952 174.600 -0.014 0.000 1.198 112 S CA -0.009 58.180 58.200 -0.018 0.000 1.008 112 S CB 1.178 64.362 63.200 -0.028 0.000 1.279 112 S HN 0.311 nan 8.310 nan 0.000 0.508 113 A N 6.337 129.154 122.820 -0.006 0.000 1.954 113 A HA -0.157 4.163 4.320 0.000 0.000 0.222 113 A C -0.433 177.126 177.584 -0.042 0.000 1.199 113 A CA 1.911 53.943 52.037 -0.009 0.000 0.657 113 A CB -1.772 17.228 19.000 -0.000 0.000 0.823 113 A HN 0.520 nan 8.150 nan 0.000 0.463 114 P HA -0.144 nan 4.420 nan 0.000 0.215 114 P C 1.564 178.833 177.300 -0.050 0.000 1.157 114 P CA 0.973 64.032 63.100 -0.068 0.000 0.868 114 P CB -0.150 31.523 31.700 -0.045 0.000 0.788 115 L N -1.043 120.161 121.223 -0.033 0.000 1.994 115 L HA -0.179 4.161 4.340 0.000 0.000 0.208 115 L C 2.401 179.251 176.870 -0.034 0.000 1.071 115 L CA 1.468 56.288 54.840 -0.032 0.000 0.745 115 L CB -1.260 40.782 42.059 -0.027 0.000 0.892 115 L HN -0.150 nan 8.230 nan 0.000 0.431 116 V N 0.255 120.155 119.914 -0.023 0.000 2.277 116 V HA -0.413 3.707 4.120 0.000 0.000 0.253 116 V C 2.751 178.838 176.094 -0.012 0.000 1.067 116 V CA 2.095 64.388 62.300 -0.011 0.000 1.047 116 V CB -1.193 30.632 31.823 0.002 0.000 0.649 116 V HN 0.555 nan 8.190 nan 0.000 0.447 117 A N -0.582 122.225 122.820 -0.023 0.000 1.851 117 A HA -0.298 4.022 4.320 0.000 0.000 0.216 117 A C 2.187 179.746 177.584 -0.042 0.000 1.195 117 A CA 2.141 54.161 52.037 -0.029 0.000 0.622 117 A CB -0.594 18.367 19.000 -0.065 0.000 0.831 117 A HN 0.663 nan 8.150 nan 0.000 0.444 118 Q N -1.042 118.727 119.800 -0.052 0.000 2.045 118 Q HA -0.306 4.034 4.340 0.000 0.000 0.206 118 Q C 2.278 178.251 176.000 -0.045 0.000 0.991 118 Q CA 1.859 57.636 55.803 -0.042 0.000 0.851 118 Q CB -0.384 28.335 28.738 -0.032 0.000 0.911 118 Q HN 0.611 nan 8.270 nan 0.000 0.418 119 R N 0.979 121.452 120.500 -0.046 0.000 2.159 119 R HA -0.233 4.107 4.340 0.000 0.000 0.249 119 R C 2.105 178.387 176.300 -0.031 0.000 1.136 119 R CA 2.282 58.356 56.100 -0.043 0.000 0.951 119 R CB -0.869 29.418 30.300 -0.022 0.000 0.876 119 R HN 0.210 nan 8.270 nan 0.000 0.440 120 V N 0.527 120.435 119.914 -0.010 0.000 2.216 120 V HA -0.233 3.887 4.120 0.000 0.000 0.243 120 V C 2.415 178.503 176.094 -0.009 0.000 1.044 120 V CA 2.046 64.352 62.300 0.010 0.000 0.995 120 V CB -1.585 30.254 31.823 0.027 0.000 0.633 120 V HN 0.608 nan 8.190 nan 0.000 0.446 121 A N 0.236 123.047 122.820 -0.016 0.000 1.887 121 A HA -0.430 3.890 4.320 0.000 0.000 0.225 121 A C 2.119 179.681 177.584 -0.036 0.000 1.464 121 A CA 3.013 55.038 52.037 -0.021 0.000 0.717 121 A CB -1.159 17.820 19.000 -0.035 0.000 0.848 121 A HN 0.695 nan 8.150 nan 0.000 0.477 122 E N -0.911 119.258 120.200 -0.052 0.000 2.086 122 E HA -0.296 4.054 4.350 0.000 0.000 0.200 122 E C 2.324 178.812 176.600 -0.187 0.000 1.012 122 E CA 1.569 57.910 56.400 -0.098 0.000 0.812 122 E CB -0.339 29.286 29.700 -0.126 0.000 0.743 122 E HN 0.747 nan 8.360 nan 0.000 0.453 123 Q N 0.110 119.789 119.800 -0.202 0.000 2.112 123 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 123 Q C 2.385 178.266 176.000 -0.199 0.000 0.987 123 Q CA 1.367 56.971 55.803 -0.331 0.000 0.858 123 Q CB -0.305 28.401 28.738 -0.053 0.000 0.905 123 Q HN 0.469 nan 8.270 nan 0.000 0.420 124 I N 0.354 120.899 120.570 -0.041 0.000 2.439 124 I HA -0.184 3.987 4.170 0.000 0.000 0.251 124 I C 1.911 178.035 176.117 0.012 0.000 1.139 124 I CA 0.910 62.237 61.300 0.045 0.000 1.438 124 I CB -0.319 37.726 38.000 0.076 0.000 1.085 124 I HN 0.163 nan 8.210 nan 0.000 0.427 125 E N 1.107 121.275 120.200 -0.054 0.000 2.152 125 E HA -0.083 4.267 4.350 0.000 0.000 0.192 125 E C 1.664 178.204 176.600 -0.100 0.000 0.983 125 E CA 0.457 56.814 56.400 -0.072 0.000 0.818 125 E CB -0.007 29.653 29.700 -0.066 0.000 0.758 125 E HN 0.404 nan 8.360 nan 0.000 0.467 126 R N 0.814 121.204 120.500 -0.183 0.000 2.391 126 R HA 0.106 4.447 4.340 0.000 0.000 0.225 126 R C 0.002 176.284 176.300 -0.030 0.000 1.079 126 R CA 0.033 55.995 56.100 -0.230 0.000 1.147 126 R CB -0.145 29.792 30.300 -0.605 0.000 1.103 126 R HN 0.107 nan 8.270 nan 0.000 0.499 127 R N -1.579 118.950 120.500 0.049 0.000 3.946 127 R HA -0.215 4.125 4.340 0.000 0.000 0.329 127 R C -0.059 176.428 176.300 0.313 0.000 1.209 127 R CA 0.642 56.838 56.100 0.160 0.000 0.909 127 R CB -1.803 28.572 30.300 0.124 0.000 1.355 127 R HN 0.086 nan 8.270 nan 0.000 0.539 128 F N 0.653 120.629 119.950 0.042 0.000 2.263 128 F HA 0.193 4.720 4.527 0.000 0.000 0.275 128 F C 1.654 177.481 175.800 0.046 0.000 1.215 128 F CA -0.205 57.817 58.000 0.037 0.000 1.284 128 F CB -0.102 38.915 39.000 0.029 0.000 1.509 128 F HN 0.113 nan 8.300 nan 0.000 0.491 129 A N 0.225 123.145 122.820 0.166 0.000 2.252 129 A HA 0.513 4.833 4.320 0.000 0.000 0.309 129 A C 0.762 178.412 177.584 0.110 0.000 1.285 129 A CA -0.562 51.524 52.037 0.081 0.000 0.900 129 A CB 0.193 19.188 19.000 -0.008 0.000 1.157 129 A HN 0.487 nan 8.150 nan 0.000 0.536 130 V N 4.026 124.002 119.914 0.102 0.000 2.214 130 V HA -0.293 3.827 4.120 0.000 0.000 0.247 130 V C 2.635 178.774 176.094 0.075 0.000 1.051 130 V CA 2.394 64.751 62.300 0.094 0.000 1.003 130 V CB -1.146 30.724 31.823 0.077 0.000 0.635 130 V HN 1.043 nan 8.190 nan 0.000 0.447 131 R N 0.016 120.551 120.500 0.059 0.000 2.103 131 R HA -0.224 4.116 4.340 0.000 0.000 0.234 131 R C 2.664 178.992 176.300 0.047 0.000 1.132 131 R CA 2.328 58.459 56.100 0.051 0.000 0.925 131 R CB -0.305 30.020 30.300 0.042 0.000 0.842 131 R HN 0.481 nan 8.270 nan 0.000 0.430 132 R N -0.109 120.414 120.500 0.038 0.000 2.094 132 R HA -0.186 4.154 4.340 0.000 0.000 0.239 132 R C 2.417 178.743 176.300 0.044 0.000 1.137 132 R CA 1.678 57.795 56.100 0.028 0.000 0.943 132 R CB -0.704 29.598 30.300 0.004 0.000 0.850 132 R HN 0.346 nan 8.270 nan 0.000 0.433 133 A N 1.413 124.276 122.820 0.071 0.000 1.940 133 A HA -0.247 4.073 4.320 0.000 0.000 0.221 133 A C 2.215 179.841 177.584 0.070 0.000 1.190 133 A CA 1.963 54.060 52.037 0.100 0.000 0.647 133 A CB -0.753 18.330 19.000 0.138 0.000 0.821 133 A HN 0.286 nan 8.150 nan 0.000 0.457 134 I N -0.893 119.712 120.570 0.058 0.000 2.163 134 I HA -0.254 3.916 4.170 0.000 0.000 0.240 134 I C 2.496 178.629 176.117 0.028 0.000 1.081 134 I CA 1.690 63.015 61.300 0.041 0.000 1.353 134 I CB -0.413 37.609 38.000 0.037 0.000 1.054 134 I HN 0.266 nan 8.210 nan 0.000 0.407 135 K N 0.657 121.075 120.400 0.030 0.000 2.001 135 K HA -0.234 4.086 4.320 0.000 0.000 0.214 135 K C 2.192 178.806 176.600 0.023 0.000 1.050 135 K CA 1.530 57.832 56.287 0.024 0.000 0.934 135 K CB -0.382 32.134 32.500 0.027 0.000 0.718 135 K HN 0.347 nan 8.250 nan 0.000 0.443 136 Q N 0.300 120.116 119.800 0.028 0.000 2.012 136 Q HA -0.271 4.069 4.340 0.000 0.000 0.211 136 Q C 2.339 178.355 176.000 0.027 0.000 1.009 136 Q CA 2.079 57.899 55.803 0.028 0.000 0.866 136 Q CB -0.613 28.147 28.738 0.038 0.000 0.945 136 Q HN 0.424 nan 8.270 nan 0.000 0.414 137 A N 0.591 123.430 122.820 0.032 0.000 1.927 137 A HA -0.196 4.124 4.320 0.000 0.000 0.220 137 A C 2.439 180.036 177.584 0.021 0.000 1.185 137 A CA 2.176 54.230 52.037 0.027 0.000 0.639 137 A CB -0.896 18.122 19.000 0.031 0.000 0.820 137 A HN 0.256 nan 8.150 nan 0.000 0.451 138 V N -0.332 119.592 119.914 0.016 0.000 2.427 138 V HA -0.295 3.825 4.120 0.000 0.000 0.248 138 V C 2.586 178.689 176.094 0.015 0.000 1.051 138 V CA 2.099 64.406 62.300 0.011 0.000 1.048 138 V CB -0.953 30.867 31.823 -0.004 0.000 0.666 138 V HN 0.621 nan 8.190 nan 0.000 0.456 139 Q N -0.167 119.642 119.800 0.015 0.000 2.079 139 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 139 Q C 2.541 178.549 176.000 0.013 0.000 0.974 139 Q CA 1.415 57.227 55.803 0.015 0.000 0.840 139 Q CB -0.218 28.529 28.738 0.015 0.000 0.898 139 Q HN 0.602 nan 8.270 nan 0.000 0.430 140 R N -0.010 120.498 120.500 0.014 0.000 2.112 140 R HA -0.184 4.156 4.340 0.000 0.000 0.242 140 R C 2.349 178.654 176.300 0.009 0.000 1.137 140 R CA 1.875 57.982 56.100 0.011 0.000 0.944 140 R CB -0.707 29.600 30.300 0.013 0.000 0.857 140 R HN 0.132 nan 8.270 nan 0.000 0.435 141 V N 0.654 120.576 119.914 0.013 0.000 2.343 141 V HA -0.264 3.856 4.120 0.000 0.000 0.247 141 V C 2.240 178.341 176.094 0.012 0.000 1.051 141 V CA 1.632 63.941 62.300 0.014 0.000 1.036 141 V CB -0.441 31.397 31.823 0.025 0.000 0.654 141 V HN 0.215 nan 8.190 nan 0.000 0.451 142 M N 0.166 119.774 119.600 0.014 0.000 2.062 142 M HA -0.118 4.363 4.480 0.000 0.000 0.259 142 M C 2.194 178.497 176.300 0.005 0.000 1.076 142 M CA 1.864 57.171 55.300 0.012 0.000 1.122 142 M CB -0.923 31.686 32.600 0.016 0.000 1.312 142 M HN 0.422 nan 8.290 nan 0.000 0.412 143 E N -0.520 119.683 120.200 0.005 0.000 2.086 143 E HA -0.255 4.095 4.350 0.000 0.000 0.200 143 E C 1.696 178.294 176.600 -0.003 0.000 1.012 143 E CA 2.250 58.651 56.400 0.002 0.000 0.812 143 E CB -0.036 29.665 29.700 0.003 0.000 0.743 143 E HN 0.618 nan 8.360 nan 0.000 0.453 144 S N -0.731 114.967 115.700 -0.004 0.000 2.363 144 S HA -0.080 4.390 4.470 0.000 0.000 0.218 144 S C 1.607 176.199 174.600 -0.014 0.000 1.035 144 S CA 1.152 59.347 58.200 -0.009 0.000 1.043 144 S CB -0.482 62.713 63.200 -0.009 0.000 0.986 144 S HN 0.513 nan 8.310 nan 0.000 0.423 145 G N 0.487 109.276 108.800 -0.018 0.000 2.736 145 G HA2 0.516 4.476 3.960 0.000 0.000 0.152 145 G HA3 0.516 4.476 3.960 0.000 0.000 0.152 145 G C -0.055 174.825 174.900 -0.034 0.000 1.537 145 G CA 0.074 45.156 45.100 -0.030 0.000 0.861 145 G HN 1.249 nan 8.290 nan 0.000 0.736 146 A N 0.234 123.031 122.820 -0.039 0.000 1.785 146 A HA -0.093 4.227 4.320 0.000 0.000 0.343 146 A C 0.837 178.392 177.584 -0.048 0.000 1.513 146 A CA 1.344 53.358 52.037 -0.038 0.000 1.629 146 A CB -0.394 18.610 19.000 0.006 0.000 0.699 146 A HN 0.460 nan 8.150 nan 0.000 0.235 147 K N 1.318 121.648 120.400 -0.117 0.000 2.469 147 K HA 0.322 4.643 4.320 0.000 0.000 0.201 147 K C 0.772 177.432 176.600 0.100 0.000 1.028 147 K CA 0.816 57.038 56.287 -0.109 0.000 1.170 147 K CB 0.003 32.264 32.500 -0.399 0.000 0.874 147 K HN 1.695 nan 8.250 nan 0.000 0.507 148 G N 0.176 109.052 108.800 0.127 0.000 2.322 148 G HA2 0.379 4.339 3.960 0.000 0.000 0.289 148 G HA3 0.379 4.339 3.960 0.000 0.000 0.289 148 G C -1.725 173.269 174.900 0.157 0.000 1.687 148 G CA -0.488 44.724 45.100 0.186 0.000 0.944 148 G HN 0.157 nan 8.290 nan 0.000 0.718 149 A N 0.965 123.838 122.820 0.088 0.000 2.530 149 A HA 1.048 5.368 4.320 0.000 0.000 0.288 149 A C -0.411 177.173 177.584 0.000 0.000 1.172 149 A CA -0.360 51.718 52.037 0.068 0.000 0.733 149 A CB 2.421 21.449 19.000 0.048 0.000 1.320 149 A HN 1.559 nan 8.150 nan 0.000 0.419 150 K N -0.487 119.915 120.400 0.004 0.000 2.622 150 K HA 0.582 4.902 4.320 0.000 0.000 0.273 150 K C -2.202 174.383 176.600 -0.025 0.000 0.957 150 K CA -0.444 55.766 56.287 -0.128 0.000 0.861 150 K CB 1.925 34.242 32.500 -0.304 0.000 1.405 150 K HN 0.774 nan 8.250 nan 0.000 0.406 151 V N 3.476 123.308 119.914 -0.136 0.000 3.147 151 V HA 0.653 4.773 4.120 0.000 0.000 0.306 151 V C -0.843 175.191 176.094 -0.099 0.000 1.209 151 V CA -0.794 61.491 62.300 -0.024 0.000 1.023 151 V CB 2.083 33.908 31.823 0.003 0.000 1.059 151 V HN 0.736 nan 8.190 nan 0.000 0.435 152 I N 1.078 121.665 120.570 0.029 0.000 2.994 152 I HA 0.687 4.857 4.170 0.000 0.000 0.306 152 I C -1.338 174.838 176.117 0.098 0.000 1.195 152 I CA -0.995 60.327 61.300 0.037 0.000 1.001 152 I CB 2.587 40.641 38.000 0.089 0.000 1.244 152 I HN 0.279 nan 8.210 nan 0.000 0.437 153 V N 1.766 121.740 119.914 0.101 0.000 2.735 153 V HA 0.245 4.365 4.120 0.000 0.000 0.310 153 V C 0.646 176.811 176.094 0.117 0.000 1.061 153 V CA -0.152 62.215 62.300 0.112 0.000 0.913 153 V CB 2.109 33.988 31.823 0.092 0.000 1.005 153 V HN 0.989 nan 8.190 nan 0.000 0.428 154 S N 2.784 118.561 115.700 0.129 0.000 2.345 154 S HA 0.338 4.809 4.470 0.000 0.000 0.219 154 S C 0.761 175.411 174.600 0.083 0.000 1.031 154 S CA 0.724 58.993 58.200 0.116 0.000 0.984 154 S CB 0.043 63.327 63.200 0.139 0.000 0.874 154 S HN 1.829 nan 8.310 nan 0.000 0.451 155 G N -0.941 107.901 108.800 0.070 0.000 2.340 155 G HA2 0.492 4.452 3.960 0.000 0.000 0.298 155 G HA3 0.492 4.452 3.960 0.000 0.000 0.298 155 G C -0.708 174.187 174.900 -0.008 0.000 1.498 155 G CA -0.696 44.424 45.100 0.034 0.000 0.847 155 G HN 0.244 nan 8.290 nan 0.000 0.594 156 R N -1.082 119.385 120.500 -0.056 0.000 3.527 156 R HA -0.143 4.197 4.340 0.000 0.000 0.288 156 R C 0.600 176.766 176.300 -0.224 0.000 1.146 156 R CA 0.565 56.564 56.100 -0.169 0.000 0.778 156 R CB -1.776 28.385 30.300 -0.230 0.000 1.289 156 R HN 0.622 nan 8.270 nan 0.000 0.454 157 I N 1.218 121.732 120.570 -0.095 0.000 3.015 157 I HA -0.166 4.004 4.170 0.000 0.000 0.309 157 I C 1.698 177.761 176.117 -0.090 0.000 1.229 157 I CA 1.913 63.184 61.300 -0.048 0.000 1.430 157 I CB 0.175 38.174 38.000 -0.003 0.000 1.347 157 I HN 0.612 nan 8.210 nan 0.000 0.544 158 G N 4.819 113.590 108.800 -0.048 0.000 2.225 158 G HA2 -0.182 3.778 3.960 0.000 0.000 0.267 158 G HA3 -0.182 3.778 3.960 0.000 0.000 0.267 158 G C 0.943 175.757 174.900 -0.142 0.000 1.024 158 G CA 0.491 45.584 45.100 -0.012 0.000 0.784 158 G HN 1.691 nan 8.290 nan 0.000 0.507 159 G N -1.762 106.670 108.800 -0.613 0.000 2.198 159 G HA2 0.152 4.112 3.960 0.000 0.000 0.260 159 G HA3 0.152 4.112 3.960 0.000 0.000 0.260 159 G C 0.893 175.574 174.900 -0.365 0.000 1.025 159 G CA 1.064 45.607 45.100 -0.929 0.000 0.769 159 G HN 2.318 nan 8.290 nan 0.000 0.507 160 A N -0.687 121.978 122.820 -0.259 0.000 2.429 160 A HA 0.581 4.901 4.320 0.000 0.000 0.242 160 A C 1.249 178.767 177.584 -0.110 0.000 1.088 160 A CA 1.141 53.100 52.037 -0.129 0.000 0.784 160 A CB 0.276 19.223 19.000 -0.089 0.000 1.038 160 A HN 0.587 nan 8.150 nan 0.000 0.501 161 E N -0.657 119.509 120.200 -0.056 0.000 2.216 161 E HA -0.070 4.281 4.350 0.000 0.000 0.192 161 E C 0.019 176.603 176.600 -0.028 0.000 0.988 161 E CA 0.560 56.940 56.400 -0.033 0.000 0.834 161 E CB 0.112 29.803 29.700 -0.014 0.000 0.772 161 E HN 0.603 nan 8.360 nan 0.000 0.479 162 Q N 0.681 120.463 119.800 -0.029 0.000 2.394 162 Q HA 0.349 4.689 4.340 0.000 0.000 0.259 162 Q C -1.037 174.949 176.000 -0.023 0.000 1.021 162 Q CA -0.362 55.430 55.803 -0.019 0.000 0.805 162 Q CB 1.676 30.407 28.738 -0.011 0.000 1.226 162 Q HN 0.196 nan 8.270 nan 0.000 0.476 163 A N 3.804 126.612 122.820 -0.018 0.000 2.520 163 A HA 0.200 4.520 4.320 0.000 0.000 0.235 163 A C 0.315 177.900 177.584 0.001 0.000 1.065 163 A CA 0.581 52.610 52.037 -0.014 0.000 0.764 163 A CB 0.473 19.474 19.000 0.002 0.000 1.002 163 A HN 0.795 nan 8.150 nan 0.000 0.502 164 R N -0.311 120.194 120.500 0.008 0.000 3.474 164 R HA 0.788 5.128 4.340 0.000 0.000 0.224 164 R C -1.138 175.189 176.300 0.045 0.000 1.554 164 R CA -0.622 55.492 56.100 0.024 0.000 0.952 164 R CB 1.191 31.503 30.300 0.020 0.000 1.691 164 R HN 0.636 nan 8.270 nan 0.000 0.512 165 T N 0.875 115.467 114.554 0.064 0.000 3.579 165 T HA 0.115 4.465 4.350 0.000 0.000 0.360 165 T C -1.892 172.881 174.700 0.121 0.000 1.285 165 T CA -0.652 61.505 62.100 0.095 0.000 1.127 165 T CB 1.904 70.839 68.868 0.113 0.000 1.244 165 T HN 0.369 nan 8.240 nan 0.000 0.476 166 E N 1.870 122.141 120.200 0.118 0.000 2.109 166 E HA 0.481 4.831 4.350 0.000 0.000 0.278 166 E C -1.193 175.499 176.600 0.154 0.000 0.954 166 E CA -0.473 56.008 56.400 0.136 0.000 0.779 166 E CB 0.722 30.480 29.700 0.096 0.000 1.093 166 E HN 0.523 nan 8.360 nan 0.000 0.401 167 W N 3.770 125.080 121.300 0.017 0.000 2.237 167 W HA 0.608 5.268 4.660 0.000 0.000 0.335 167 W C -0.630 175.895 176.519 0.010 0.000 1.230 167 W CA 0.162 57.511 57.345 0.006 0.000 1.253 167 W CB 1.252 30.706 29.460 -0.010 0.000 1.129 167 W HN 0.578 nan 8.180 nan 0.000 0.590 168 A N 2.768 125.362 122.820 -0.377 0.000 2.372 168 A HA 0.629 4.949 4.320 0.000 0.000 0.309 168 A C -1.366 176.004 177.584 -0.356 0.000 1.013 168 A CA -0.021 51.904 52.037 -0.187 0.000 0.978 168 A CB -0.261 18.708 19.000 -0.052 0.000 1.174 168 A HN 1.405 nan 8.150 nan 0.000 0.357 169 A N 1.740 124.420 122.820 -0.233 0.000 2.593 169 A HA 1.010 5.330 4.320 0.000 0.000 0.304 169 A C -0.837 176.729 177.584 -0.029 0.000 1.233 169 A CA -0.420 51.506 52.037 -0.186 0.000 0.661 169 A CB 1.244 20.049 19.000 -0.325 0.000 1.338 169 A HN 1.161 nan 8.150 nan 0.000 0.495 170 Q N -1.700 118.097 119.800 -0.005 0.000 2.776 170 Q HA 0.480 4.820 4.340 0.000 0.000 0.289 170 Q C -0.063 175.967 176.000 0.050 0.000 0.912 170 Q CA -0.234 55.590 55.803 0.035 0.000 0.789 170 Q CB 1.984 30.741 28.738 0.031 0.000 1.498 170 Q HN 2.616 nan 8.270 nan 0.000 0.408 171 G N 1.138 109.976 108.800 0.064 0.000 2.726 171 G HA2 -0.293 3.667 3.960 0.000 0.000 0.261 171 G HA3 -0.293 3.667 3.960 0.000 0.000 0.261 171 G C -0.695 174.271 174.900 0.109 0.000 1.352 171 G CA -0.130 45.025 45.100 0.092 0.000 0.906 171 G HN 0.533 nan 8.290 nan 0.000 0.566 172 R N -1.512 119.096 120.500 0.181 0.000 2.560 172 R HA 0.560 4.900 4.340 0.000 0.000 0.270 172 R C -0.276 176.032 176.300 0.013 0.000 1.074 172 R CA -0.322 55.847 56.100 0.116 0.000 1.140 172 R CB 1.239 31.629 30.300 0.149 0.000 1.073 172 R HN 0.588 nan 8.270 nan 0.000 0.527 173 V N 2.263 122.063 119.914 -0.189 0.000 4.114 173 V HA 0.075 4.195 4.120 0.000 0.000 0.505 173 V C -2.216 173.726 176.094 -0.254 0.000 1.609 173 V CA -0.808 61.350 62.300 -0.237 0.000 2.377 173 V CB 1.420 33.163 31.823 -0.135 0.000 0.852 173 V HN 0.783 nan 8.190 nan 0.000 0.562 174 P HA 0.135 nan 4.420 nan 0.000 0.238 174 P C 1.288 178.532 177.300 -0.092 0.000 1.729 174 P CA 0.085 63.054 63.100 -0.218 0.000 1.055 174 P CB 0.269 31.815 31.700 -0.257 0.000 1.980 175 L N 0.193 121.420 121.223 0.007 0.000 2.357 175 L HA -0.217 4.124 4.340 0.000 0.000 0.220 175 L C 1.692 178.721 176.870 0.265 0.000 1.123 175 L CA 1.453 56.377 54.840 0.141 0.000 0.782 175 L CB -0.971 41.199 42.059 0.185 0.000 0.910 175 L HN 0.345 nan 8.230 nan 0.000 0.442 176 H N -1.712 117.381 119.070 0.038 0.000 2.563 176 H HA 0.075 4.631 4.556 0.000 0.000 0.264 176 H C 0.576 175.964 175.328 0.101 0.000 0.957 176 H CA -0.001 56.108 56.048 0.102 0.000 1.173 176 H CB 0.099 29.888 29.762 0.045 0.000 1.420 176 H HN 0.064 nan 8.280 nan 0.000 0.551 177 T N 2.378 117.000 114.554 0.113 0.000 2.782 177 T HA 0.063 4.413 4.350 0.000 0.000 0.298 177 T C 0.490 175.166 174.700 -0.040 0.000 0.944 177 T CA -0.452 61.667 62.100 0.032 0.000 1.001 177 T CB 0.254 69.112 68.868 -0.017 0.000 0.932 177 T HN 0.048 nan 8.240 nan 0.000 0.524 178 L N 4.898 126.077 121.223 -0.074 0.000 2.697 178 L HA 0.241 4.581 4.340 0.000 0.000 0.239 178 L C 1.214 177.983 176.870 -0.169 0.000 1.430 178 L CA 0.722 55.397 54.840 -0.275 0.000 1.193 178 L CB -1.249 40.653 42.059 -0.262 0.000 1.516 178 L HN 0.678 nan 8.230 nan 0.000 0.439 179 R N -0.281 120.159 120.500 -0.100 0.000 2.507 179 R HA 0.128 4.468 4.340 0.000 0.000 0.180 179 R C 0.324 176.650 176.300 0.044 0.000 0.574 179 R CA 0.702 56.782 56.100 -0.033 0.000 0.804 179 R CB -0.607 29.689 30.300 -0.007 0.000 1.231 179 R HN 0.350 nan 8.270 nan 0.000 0.565 180 A N 1.586 124.428 122.820 0.036 0.000 1.858 180 A HA 0.138 4.458 4.320 0.000 0.000 0.215 180 A C 0.615 178.358 177.584 0.265 0.000 1.320 180 A CA 1.352 53.501 52.037 0.186 0.000 0.601 180 A CB -0.197 18.808 19.000 0.009 0.000 0.976 180 A HN 0.542 nan 8.150 nan 0.000 0.470 181 N N -1.621 117.171 118.700 0.154 0.000 3.848 181 N HA -0.091 4.649 4.740 0.000 0.000 0.271 181 N C -1.321 174.305 175.510 0.193 0.000 0.986 181 N CA 0.450 53.567 53.050 0.112 0.000 0.684 181 N CB -1.609 36.922 38.487 0.073 0.000 1.328 181 N HN 0.386 nan 8.380 nan 0.000 0.605 182 I N 0.509 121.173 120.570 0.157 0.000 2.389 182 I HA 0.318 4.488 4.170 0.000 0.000 0.288 182 I C 0.311 176.503 176.117 0.124 0.000 0.999 182 I CA -0.925 60.488 61.300 0.188 0.000 1.129 182 I CB 1.505 39.605 38.000 0.166 0.000 1.288 182 I HN 0.242 nan 8.210 nan 0.000 0.444 183 D N 5.076 125.544 120.400 0.114 0.000 2.339 183 D HA 0.139 4.779 4.640 0.000 0.000 0.245 183 D C -1.423 174.926 176.300 0.082 0.000 1.115 183 D CA 0.343 54.388 54.000 0.074 0.000 0.917 183 D CB 1.200 42.025 40.800 0.043 0.000 1.192 183 D HN 0.352 nan 8.370 nan 0.000 0.428 184 Y N 1.662 121.866 120.300 -0.160 0.000 2.331 184 Y HA 0.545 5.095 4.550 0.000 0.000 0.326 184 Y C -0.523 175.225 175.900 -0.252 0.000 1.020 184 Y CA -0.917 56.966 58.100 -0.362 0.000 1.136 184 Y CB 1.280 39.429 38.460 -0.519 0.000 1.157 184 Y HN 0.315 nan 8.280 nan 0.000 0.444 185 G N 3.859 112.401 108.800 -0.429 0.000 2.509 185 G HA2 0.581 4.541 3.960 0.000 0.000 0.328 185 G HA3 0.581 4.541 3.960 0.000 0.000 0.328 185 G C -2.297 172.306 174.900 -0.495 0.000 1.194 185 G CA -0.650 44.193 45.100 -0.428 0.000 0.967 185 G HN 0.520 nan 8.290 nan 0.000 0.488 186 F N 0.477 120.151 119.950 -0.460 0.000 2.607 186 F HA 0.719 5.246 4.527 0.000 0.000 0.322 186 F C 0.044 175.757 175.800 -0.146 0.000 1.176 186 F CA -1.221 56.591 58.000 -0.314 0.000 0.977 186 F CB 1.307 40.104 39.000 -0.338 0.000 1.242 186 F HN 0.776 nan 8.300 nan 0.000 0.465 187 A N 4.564 126.890 122.820 -0.823 0.000 3.068 187 A HA 0.937 5.257 4.320 0.000 0.000 0.229 187 A C -1.459 175.479 177.584 -1.077 0.000 1.561 187 A CA -0.574 51.041 52.037 -0.704 0.000 0.876 187 A CB 1.038 19.873 19.000 -0.275 0.000 1.700 187 A HN 1.108 nan 8.150 nan 0.000 0.535 188 L N -0.995 119.940 121.223 -0.479 0.000 3.305 188 L HA 0.362 4.702 4.340 0.000 0.000 0.215 188 L C -0.347 176.444 176.870 -0.132 0.000 1.032 188 L CA 0.225 54.886 54.840 -0.299 0.000 1.264 188 L CB -0.332 41.526 42.059 -0.336 0.000 1.536 188 L HN 1.064 nan 8.230 nan 0.000 0.685 189 A N 4.145 126.930 122.820 -0.058 0.000 2.404 189 A HA 0.624 4.944 4.320 0.000 0.000 0.273 189 A C 0.372 177.953 177.584 -0.006 0.000 1.144 189 A CA -0.200 51.823 52.037 -0.024 0.000 0.806 189 A CB 0.229 19.233 19.000 0.007 0.000 1.080 189 A HN 0.606 nan 8.150 nan 0.000 0.509 190 R N 2.133 122.614 120.500 -0.032 0.000 2.254 190 R HA 0.530 4.871 4.340 0.000 0.000 0.318 190 R C -0.646 175.618 176.300 -0.060 0.000 1.031 190 R CA -0.094 55.989 56.100 -0.028 0.000 0.905 190 R CB 1.216 31.489 30.300 -0.045 0.000 1.050 190 R HN 0.728 nan 8.270 nan 0.000 0.456 191 T N 0.062 114.569 114.554 -0.079 0.000 2.906 191 T HA 0.140 4.490 4.350 0.000 0.000 0.295 191 T C 1.216 175.739 174.700 -0.294 0.000 1.075 191 T CA -0.863 61.079 62.100 -0.263 0.000 1.005 191 T CB 1.882 70.424 68.868 -0.543 0.000 1.136 191 T HN 0.499 nan 8.240 nan 0.000 0.498 192 T N 0.933 115.252 114.554 -0.391 0.000 2.751 192 T HA -0.208 4.142 4.350 0.000 0.000 0.268 192 T C 1.545 176.175 174.700 -0.116 0.000 1.045 192 T CA 2.135 64.091 62.100 -0.241 0.000 1.142 192 T CB -0.575 68.150 68.868 -0.238 0.000 0.851 192 T HN 0.815 nan 8.240 nan 0.000 0.474 193 Y N 0.621 120.932 120.300 0.018 0.000 2.497 193 Y HA 0.628 5.178 4.550 0.000 0.000 0.265 193 Y C 1.091 177.004 175.900 0.021 0.000 1.111 193 Y CA -0.879 57.233 58.100 0.020 0.000 1.288 193 Y CB -0.302 38.171 38.460 0.023 0.000 1.082 193 Y HN 0.299 nan 8.280 nan 0.000 0.536 194 G N -0.320 108.701 108.800 0.368 0.000 2.356 194 G HA2 0.419 4.379 3.960 0.000 0.000 0.281 194 G HA3 0.419 4.379 3.960 0.000 0.000 0.281 194 G C -2.102 172.908 174.900 0.182 0.000 1.246 194 G CA -0.351 44.895 45.100 0.243 0.000 0.889 194 G HN 0.030 nan 8.290 nan 0.000 0.486 195 V N 1.028 121.031 119.914 0.148 0.000 2.495 195 V HA 0.738 4.858 4.120 0.000 0.000 0.298 195 V C -0.048 176.130 176.094 0.140 0.000 1.031 195 V CA -0.532 61.839 62.300 0.118 0.000 0.871 195 V CB 1.127 33.006 31.823 0.094 0.000 0.988 195 V HN 0.670 nan 8.190 nan 0.000 0.432 196 L N 3.256 124.562 121.223 0.139 0.000 2.341 196 L HA 0.902 5.243 4.340 0.000 0.000 0.267 196 L C 0.340 177.307 176.870 0.162 0.000 1.009 196 L CA -0.724 54.204 54.840 0.147 0.000 0.819 196 L CB 2.158 44.309 42.059 0.154 0.000 1.323 196 L HN 0.739 nan 8.230 nan 0.000 0.425 197 G N 1.109 110.038 108.800 0.216 0.000 2.502 197 G HA2 0.569 4.529 3.960 0.000 0.000 0.311 197 G HA3 0.569 4.529 3.960 0.000 0.000 0.311 197 G C -0.839 174.262 174.900 0.336 0.000 1.270 197 G CA -0.322 45.006 45.100 0.381 0.000 0.948 197 G HN 0.253 nan 8.290 nan 0.000 0.487 198 V N 2.575 122.647 119.914 0.264 0.000 2.439 198 V HA 0.451 4.571 4.120 0.000 0.000 0.282 198 V C 0.033 176.309 176.094 0.303 0.000 1.039 198 V CA -0.546 61.871 62.300 0.196 0.000 0.913 198 V CB 1.451 33.316 31.823 0.070 0.000 0.983 198 V HN 0.657 nan 8.190 nan 0.000 0.460 199 K N 3.602 124.160 120.400 0.265 0.000 2.502 199 K HA 0.742 5.062 4.320 0.000 0.000 0.254 199 K C -0.368 176.383 176.600 0.252 0.000 0.947 199 K CA -0.310 56.151 56.287 0.292 0.000 0.834 199 K CB 2.220 34.961 32.500 0.401 0.000 1.112 199 K HN 0.796 nan 8.250 nan 0.000 0.427 200 A N 2.690 125.585 122.820 0.125 0.000 2.252 200 A HA 0.708 5.028 4.320 0.000 0.000 0.305 200 A C -1.216 176.474 177.584 0.175 0.000 1.097 200 A CA -0.232 51.896 52.037 0.151 0.000 0.849 200 A CB 0.357 19.387 19.000 0.051 0.000 1.142 200 A HN 0.655 nan 8.150 nan 0.000 0.499 201 Y N -1.266 119.087 120.300 0.089 0.000 2.436 201 Y HA 0.502 5.052 4.550 0.000 0.000 0.327 201 Y C -0.692 175.248 175.900 0.067 0.000 1.138 201 Y CA -0.268 57.886 58.100 0.089 0.000 1.042 201 Y CB 2.049 40.522 38.460 0.020 0.000 1.302 201 Y HN 0.496 nan 8.280 nan 0.000 0.439 202 I N 4.601 125.315 120.570 0.239 0.000 2.503 202 I HA 0.186 4.356 4.170 0.000 0.000 0.282 202 I C -1.016 175.259 176.117 0.264 0.000 1.059 202 I CA -0.664 60.754 61.300 0.197 0.000 1.081 202 I CB 1.124 39.195 38.000 0.118 0.000 1.210 202 I HN 0.388 nan 8.210 nan 0.000 0.450 203 F N 7.655 127.641 119.950 0.060 0.000 2.450 203 F HA 0.633 5.161 4.527 0.000 0.000 0.339 203 F C -0.620 175.195 175.800 0.025 0.000 1.146 203 F CA -0.448 57.577 58.000 0.042 0.000 1.267 203 F CB 0.574 39.594 39.000 0.033 0.000 1.178 203 F HN 0.220 nan 8.300 nan 0.000 0.585 204 L N 3.359 124.488 121.223 -0.157 0.000 2.592 204 L HA 0.463 4.803 4.340 0.000 0.000 0.258 204 L C 0.297 176.894 176.870 -0.456 0.000 0.926 204 L CA -0.525 54.121 54.840 -0.323 0.000 0.885 204 L CB 1.622 43.633 42.059 -0.080 0.000 1.380 204 L HN 0.956 nan 8.230 nan 0.000 0.415 205 G N 1.784 110.327 108.800 -0.429 0.000 2.564 205 G HA2 -0.261 3.699 3.960 0.000 0.000 0.309 205 G HA3 -0.261 3.699 3.960 0.000 0.000 0.309 205 G C -0.110 174.657 174.900 -0.222 0.000 1.320 205 G CA 1.121 46.052 45.100 -0.281 0.000 0.941 205 G HN 0.856 nan 8.290 nan 0.000 0.543 206 E N -3.508 116.657 120.200 -0.058 0.000 4.395 206 E HA 0.437 4.787 4.350 0.000 0.000 0.130 206 E C 0.675 177.295 176.600 0.033 0.000 1.315 206 E CA -0.131 56.292 56.400 0.038 0.000 0.744 206 E CB 0.157 29.876 29.700 0.031 0.000 2.163 206 E HN 0.573 nan 8.360 nan 0.000 0.594 207 V N 0.000 119.928 119.914 0.024 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 31.831 31.823 0.014 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556