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 2hgi_1_F 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 0.000 174.881 174.900 -0.031 0.000 0.946 2 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 3 N N 0.219 118.898 118.700 -0.035 0.000 3.174 3 N HA 0.107 4.847 4.740 0.000 0.000 0.286 3 N C -0.031 175.455 175.510 -0.040 0.000 1.151 3 N CA 0.318 53.346 53.050 -0.038 0.000 1.386 3 N CB -0.058 38.406 38.487 -0.038 0.000 0.951 3 N HN 0.055 nan 8.380 nan 0.000 1.170 4 K N 1.244 121.617 120.400 -0.046 0.000 6.011 4 K HA -0.166 4.154 4.320 0.000 0.000 0.669 4 K C -0.336 176.228 176.600 -0.060 0.000 2.113 4 K CA 0.646 56.902 56.287 -0.052 0.000 1.547 4 K CB -0.713 31.758 32.500 -0.049 0.000 1.839 4 K HN 0.506 nan 8.250 nan 0.000 0.287 5 I N 0.654 121.147 120.570 -0.128 0.000 2.948 5 I HA -0.003 4.167 4.170 0.000 0.000 0.290 5 I C 0.952 177.020 176.117 -0.083 0.000 1.226 5 I CA -0.092 61.102 61.300 -0.176 0.000 1.413 5 I CB 0.012 37.773 38.000 -0.398 0.000 1.352 5 I HN 0.405 nan 8.210 nan 0.000 0.597 6 H N 6.971 125.946 119.070 -0.158 0.000 2.929 6 H HA 0.191 4.747 4.556 0.000 0.000 0.317 6 H C -1.786 173.528 175.328 -0.025 0.000 1.031 6 H CA -1.826 54.141 56.048 -0.136 0.000 1.466 6 H CB 0.708 30.378 29.762 -0.154 0.000 1.482 6 H HN 0.412 nan 8.280 nan 0.000 0.561 7 P HA -0.232 nan 4.420 nan 0.000 0.217 7 P C 1.500 178.639 177.300 -0.269 0.000 1.148 7 P CA 1.417 64.410 63.100 -0.178 0.000 0.834 7 P CB 0.429 32.028 31.700 -0.168 0.000 0.783 8 I N -1.036 119.091 120.570 -0.739 0.000 2.556 8 I HA 0.066 4.236 4.170 0.000 0.000 0.251 8 I C 2.387 178.384 176.117 -0.201 0.000 1.105 8 I CA 1.131 62.238 61.300 -0.323 0.000 1.436 8 I CB -0.631 37.242 38.000 -0.212 0.000 1.139 8 I HN -0.122 nan 8.210 nan 0.000 0.438 9 G N 0.825 109.500 108.800 -0.208 0.000 2.469 9 G HA2 -0.356 3.604 3.960 0.000 0.000 0.219 9 G HA3 -0.356 3.604 3.960 0.000 0.000 0.219 9 G C 1.544 176.424 174.900 -0.032 0.000 1.150 9 G CA 0.832 45.880 45.100 -0.087 0.000 0.763 9 G HN 0.370 nan 8.290 nan 0.000 0.561 10 F N 2.321 122.181 119.950 -0.151 0.000 2.085 10 F HA -0.222 4.305 4.527 0.000 0.000 0.299 10 F C 2.831 178.593 175.800 -0.065 0.000 1.096 10 F CA 2.089 60.036 58.000 -0.089 0.000 1.227 10 F CB 0.016 38.959 39.000 -0.094 0.000 0.983 10 F HN 0.182 nan 8.300 nan 0.000 0.482 11 R N -0.301 120.296 120.500 0.162 0.000 2.265 11 R HA 0.102 4.442 4.340 0.000 0.000 0.194 11 R C 2.063 178.380 176.300 0.029 0.000 0.931 11 R CA 0.421 56.563 56.100 0.070 0.000 1.032 11 R CB -1.121 29.187 30.300 0.014 0.000 0.980 11 R HN 0.376 nan 8.270 nan 0.000 0.497 12 L N 1.558 122.764 121.223 -0.029 0.000 2.611 12 L HA -0.290 4.050 4.340 0.000 0.000 0.247 12 L C 1.418 178.347 176.870 0.098 0.000 1.585 12 L CA 2.301 57.119 54.840 -0.037 0.000 0.820 12 L CB -0.951 41.087 42.059 -0.036 0.000 1.236 12 L HN 0.393 nan 8.230 nan 0.000 0.401 13 G N -0.841 108.037 108.800 0.130 0.000 3.266 13 G HA2 0.233 4.193 3.960 0.000 0.000 0.238 13 G HA3 0.233 4.193 3.960 0.000 0.000 0.238 13 G C 0.449 175.396 174.900 0.079 0.000 1.076 13 G CA 0.415 45.589 45.100 0.123 0.000 1.804 13 G HN 0.406 nan 8.290 nan 0.000 0.600 14 I N -1.195 119.416 120.570 0.068 0.000 2.071 14 I HA 0.112 4.282 4.170 0.000 0.000 0.322 14 I C 0.514 176.647 176.117 0.026 0.000 0.541 14 I CA 0.167 61.492 61.300 0.042 0.000 3.125 14 I CB 0.111 38.135 38.000 0.040 0.000 1.577 14 I HN 0.148 nan 8.210 nan 0.000 0.532 15 T N 1.076 115.636 114.554 0.009 0.000 2.767 15 T HA 0.578 4.928 4.350 0.000 0.000 0.284 15 T C 0.058 174.755 174.700 -0.005 0.000 0.973 15 T CA -0.403 61.691 62.100 -0.010 0.000 0.996 15 T CB 1.636 70.479 68.868 -0.040 0.000 0.927 15 T HN 0.599 nan 8.240 nan 0.000 0.456 16 R N 2.097 122.598 120.500 0.001 0.000 1.324 16 R HA -0.145 4.195 4.340 0.000 0.000 0.410 16 R C -2.125 174.178 176.300 0.006 0.000 1.331 16 R CA 0.728 56.829 56.100 0.001 0.000 1.209 16 R CB -1.661 28.630 30.300 -0.015 0.000 3.484 16 R HN 0.836 nan 8.270 nan 0.000 0.489 17 D N 2.900 123.329 120.400 0.048 0.000 2.664 17 D HA 0.369 5.009 4.640 0.000 0.000 0.292 17 D C -0.474 175.915 176.300 0.148 0.000 1.214 17 D CA -0.165 53.884 54.000 0.082 0.000 0.932 17 D CB 0.154 41.173 40.800 0.364 0.000 1.420 17 D HN 0.433 nan 8.370 nan 0.000 0.471 18 W N 1.605 122.898 121.300 -0.012 0.000 2.356 18 W HA -0.154 4.506 4.660 0.000 0.000 0.361 18 W C 0.557 177.079 176.519 0.006 0.000 0.741 18 W CA 0.562 57.894 57.345 -0.021 0.000 0.724 18 W CB -0.342 29.077 29.460 -0.067 0.000 0.955 18 W HN 0.527 nan 8.180 nan 0.000 0.571 19 E N 1.864 122.166 120.200 0.170 0.000 2.076 19 E HA -0.101 4.249 4.350 0.000 0.000 0.190 19 E C 1.331 178.056 176.600 0.209 0.000 0.979 19 E CA 0.812 57.306 56.400 0.157 0.000 0.807 19 E CB -0.259 29.515 29.700 0.124 0.000 0.761 19 E HN 0.124 nan 8.360 nan 0.000 0.454 20 S N 0.887 116.720 115.700 0.222 0.000 2.411 20 S HA 0.271 4.741 4.470 0.000 0.000 0.304 20 S C -0.459 174.256 174.600 0.192 0.000 1.098 20 S CA -0.450 57.913 58.200 0.271 0.000 1.068 20 S CB -0.184 63.186 63.200 0.284 0.000 1.032 20 S HN -0.022 nan 8.310 nan 0.000 0.511 21 R N 4.595 125.233 120.500 0.231 0.000 2.460 21 R HA 0.756 5.096 4.340 0.000 0.000 0.303 21 R C -0.457 175.983 176.300 0.232 0.000 0.968 21 R CA -0.616 55.540 56.100 0.092 0.000 0.889 21 R CB 1.158 31.520 30.300 0.105 0.000 1.123 21 R HN 0.765 nan 8.270 nan 0.000 0.455 22 W N 1.484 122.769 121.300 -0.026 0.000 3.083 22 W HA 0.185 4.845 4.660 0.000 0.000 0.393 22 W C -2.035 174.466 176.519 -0.029 0.000 0.791 22 W CA -0.903 56.431 57.345 -0.019 0.000 0.933 22 W CB 0.308 29.770 29.460 0.004 0.000 1.460 22 W HN 0.603 nan 8.180 nan 0.000 0.542 23 Y N 0.591 121.031 120.300 0.234 0.000 2.900 23 Y HA 0.706 5.256 4.550 0.000 0.000 0.318 23 Y C -0.114 175.839 175.900 0.089 0.000 1.457 23 Y CA -0.335 57.754 58.100 -0.018 0.000 1.082 23 Y CB 1.438 39.845 38.460 -0.088 0.000 1.419 23 Y HN 1.084 nan 8.280 nan 0.000 0.459 24 A N 0.210 122.812 122.820 -0.363 0.000 3.705 24 A HA 0.550 4.870 4.320 0.000 0.000 0.256 24 A C -1.113 176.165 177.584 -0.511 0.000 0.983 24 A CA -0.046 51.785 52.037 -0.343 0.000 0.545 24 A CB -0.264 18.732 19.000 -0.007 0.000 1.717 24 A HN 1.293 nan 8.150 nan 0.000 0.845 25 G N -0.991 107.725 108.800 -0.141 0.000 3.291 25 G HA2 0.543 4.503 3.960 0.000 0.000 0.173 25 G HA3 0.543 4.503 3.960 0.000 0.000 0.173 25 G C -0.076 174.907 174.900 0.139 0.000 1.099 25 G CA 0.356 45.431 45.100 -0.042 0.000 0.794 25 G HN 0.674 nan 8.290 nan 0.000 0.651 26 K N 0.664 121.125 120.400 0.102 0.000 2.916 26 K HA 0.188 4.508 4.320 0.000 0.000 0.183 26 K C 0.544 177.221 176.600 0.128 0.000 1.138 26 K CA -0.214 56.146 56.287 0.123 0.000 1.346 26 K CB -0.926 31.620 32.500 0.076 0.000 1.866 26 K HN 0.283 nan 8.250 nan 0.000 0.503 27 K N 2.336 122.787 120.400 0.085 0.000 1.795 27 K HA -0.196 4.124 4.320 0.000 0.000 0.218 27 K C 0.265 176.916 176.600 0.085 0.000 1.170 27 K CA 0.731 57.063 56.287 0.075 0.000 1.405 27 K CB -0.401 32.125 32.500 0.043 0.000 0.908 27 K HN 0.476 nan 8.250 nan 0.000 0.319 28 Q N -2.277 117.609 119.800 0.143 0.000 5.411 28 Q HA -0.162 4.178 4.340 0.000 0.000 0.264 28 Q C 1.088 177.266 176.000 0.298 0.000 0.915 28 Q CA 0.017 55.918 55.803 0.164 0.000 0.572 28 Q CB -1.228 27.568 28.738 0.096 0.000 0.762 28 Q HN 0.407 nan 8.270 nan 0.000 0.648 29 Y N 3.825 124.234 120.300 0.182 0.000 2.014 29 Y HA -0.342 4.208 4.550 0.000 0.000 0.272 29 Y C 2.328 178.424 175.900 0.326 0.000 1.164 29 Y CA 2.718 61.000 58.100 0.303 0.000 1.114 29 Y CB -0.124 38.494 38.460 0.262 0.000 0.961 29 Y HN 0.306 nan 8.280 nan 0.000 0.489 30 R N 0.515 121.220 120.500 0.342 0.000 2.133 30 R HA -0.334 4.006 4.340 0.000 0.000 0.245 30 R C 1.894 178.341 176.300 0.245 0.000 1.137 30 R CA 2.475 58.670 56.100 0.157 0.000 0.947 30 R CB -2.029 28.310 30.300 0.064 0.000 0.865 30 R HN 0.590 nan 8.270 nan 0.000 0.437 31 H N 0.977 120.148 119.070 0.169 0.000 2.353 31 H HA 0.070 4.626 4.556 0.000 0.000 0.300 31 H C 2.257 177.662 175.328 0.129 0.000 1.090 31 H CA 2.295 58.413 56.048 0.118 0.000 1.327 31 H CB -0.135 29.670 29.762 0.072 0.000 1.383 31 H HN 0.165 nan 8.280 nan 0.000 0.508 32 L N -0.334 121.035 121.223 0.244 0.000 1.997 32 L HA -0.260 4.080 4.340 0.000 0.000 0.216 32 L C 2.564 179.499 176.870 0.108 0.000 1.074 32 L CA 1.564 56.403 54.840 -0.002 0.000 0.763 32 L CB -0.790 41.138 42.059 -0.220 0.000 0.890 32 L HN 0.319 nan 8.230 nan 0.000 0.434 33 L N -0.221 121.380 121.223 0.630 0.000 2.083 33 L HA -0.227 4.113 4.340 0.000 0.000 0.209 33 L C 2.641 179.668 176.870 0.262 0.000 1.083 33 L CA 0.953 56.196 54.840 0.672 0.000 0.752 33 L CB -0.210 42.217 42.059 0.613 0.000 0.899 33 L HN 0.324 nan 8.230 nan 0.000 0.433 34 L N 0.163 121.445 121.223 0.097 0.000 1.963 34 L HA -0.301 4.039 4.340 0.000 0.000 0.220 34 L C 2.614 179.439 176.870 -0.075 0.000 1.076 34 L CA 2.473 57.280 54.840 -0.055 0.000 0.772 34 L CB -0.724 41.183 42.059 -0.253 0.000 0.892 34 L HN 0.435 nan 8.230 nan 0.000 0.435 35 E N -0.238 119.871 120.200 -0.151 0.000 2.110 35 E HA -0.343 4.008 4.350 0.000 0.000 0.193 35 E C 1.789 178.384 176.600 -0.008 0.000 0.988 35 E CA 1.602 57.946 56.400 -0.093 0.000 0.804 35 E CB -0.656 28.985 29.700 -0.097 0.000 0.745 35 E HN 0.726 nan 8.360 nan 0.000 0.458 36 D N 1.056 121.485 120.400 0.049 0.000 2.126 36 D HA -0.245 4.395 4.640 0.000 0.000 0.190 36 D C 2.071 178.445 176.300 0.124 0.000 1.001 36 D CA 1.969 56.052 54.000 0.140 0.000 0.841 36 D CB -0.166 40.856 40.800 0.371 0.000 0.949 36 D HN 0.164 nan 8.370 nan 0.000 0.446 37 Q N -0.093 119.776 119.800 0.115 0.000 2.079 37 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 37 Q C 2.341 178.372 176.000 0.051 0.000 0.974 37 Q CA 0.984 56.839 55.803 0.085 0.000 0.840 37 Q CB -0.457 28.325 28.738 0.073 0.000 0.898 37 Q HN 0.505 nan 8.270 nan 0.000 0.430 38 R N 0.689 121.205 120.500 0.027 0.000 2.133 38 R HA -0.147 4.193 4.340 0.000 0.000 0.247 38 R C 2.330 178.645 176.300 0.025 0.000 1.151 38 R CA 1.205 57.314 56.100 0.015 0.000 0.971 38 R CB -1.266 29.033 30.300 -0.002 0.000 0.866 38 R HN 0.342 nan 8.270 nan 0.000 0.447 39 I N 1.102 121.692 120.570 0.033 0.000 2.045 39 I HA -0.266 3.904 4.170 0.000 0.000 0.233 39 I C 2.863 179.011 176.117 0.051 0.000 1.048 39 I CA 1.416 62.740 61.300 0.040 0.000 1.313 39 I CB -0.477 37.554 38.000 0.052 0.000 1.043 39 I HN 0.083 nan 8.210 nan 0.000 0.393 40 R N 0.798 121.341 120.500 0.072 0.000 2.133 40 R HA -0.184 4.156 4.340 0.000 0.000 0.247 40 R C 2.294 178.630 176.300 0.060 0.000 1.151 40 R CA 1.677 57.823 56.100 0.076 0.000 0.971 40 R CB -0.831 29.526 30.300 0.095 0.000 0.866 40 R HN 0.599 nan 8.270 nan 0.000 0.447 41 G N 1.025 109.855 108.800 0.051 0.000 2.464 41 G HA2 -0.218 3.742 3.960 0.000 0.000 0.214 41 G HA3 -0.218 3.742 3.960 0.000 0.000 0.214 41 G C 1.429 176.345 174.900 0.027 0.000 1.218 41 G CA 0.394 45.517 45.100 0.038 0.000 0.794 41 G HN 0.153 nan 8.290 nan 0.000 0.542 42 L N 0.341 121.577 121.223 0.021 0.000 2.127 42 L HA -0.011 4.329 4.340 0.000 0.000 0.211 42 L C 2.687 179.568 176.870 0.018 0.000 1.089 42 L CA 0.305 55.153 54.840 0.014 0.000 0.757 42 L CB -0.489 41.577 42.059 0.011 0.000 0.899 42 L HN 0.233 nan 8.230 nan 0.000 0.434 43 L N 0.198 121.438 121.223 0.028 0.000 1.932 43 L HA -0.285 4.055 4.340 0.000 0.000 0.217 43 L C 2.603 179.497 176.870 0.040 0.000 1.077 43 L CA 1.833 56.692 54.840 0.033 0.000 0.765 43 L CB -0.218 41.866 42.059 0.041 0.000 0.888 43 L HN 0.249 nan 8.230 nan 0.000 0.433 44 E N -0.264 119.966 120.200 0.050 0.000 2.118 44 E HA -0.308 4.042 4.350 0.000 0.000 0.195 44 E C 2.065 178.704 176.600 0.064 0.000 0.992 44 E CA 1.452 57.892 56.400 0.067 0.000 0.804 44 E CB -0.166 29.578 29.700 0.073 0.000 0.741 44 E HN 0.401 nan 8.360 nan 0.000 0.458 45 K N 0.851 121.269 120.400 0.030 0.000 2.013 45 K HA -0.283 4.037 4.320 0.000 0.000 0.225 45 K C 2.219 178.815 176.600 -0.007 0.000 1.056 45 K CA 1.831 58.114 56.287 -0.007 0.000 0.971 45 K CB -0.002 32.493 32.500 -0.008 0.000 0.731 45 K HN -0.035 nan 8.250 nan 0.000 0.450 46 E N -0.093 120.115 120.200 0.012 0.000 2.152 46 E HA -0.083 4.267 4.350 0.000 0.000 0.192 46 E C 0.303 176.934 176.600 0.052 0.000 0.983 46 E CA 0.615 57.027 56.400 0.020 0.000 0.818 46 E CB 0.184 29.894 29.700 0.016 0.000 0.758 46 E HN 0.199 nan 8.360 nan 0.000 0.467 47 L N 1.509 122.771 121.223 0.065 0.000 2.701 47 L HA 0.092 4.432 4.340 0.000 0.000 0.237 47 L C 0.544 177.493 176.870 0.132 0.000 1.204 47 L CA 0.003 54.892 54.840 0.081 0.000 1.109 47 L CB -0.646 41.442 42.059 0.048 0.000 1.409 47 L HN 0.100 nan 8.230 nan 0.000 0.428 48 Y N 0.094 120.389 120.300 -0.008 0.000 2.509 48 Y HA -0.036 4.514 4.550 0.000 0.000 0.270 48 Y C 2.273 178.165 175.900 -0.014 0.000 1.103 48 Y CA 0.970 59.062 58.100 -0.014 0.000 1.278 48 Y CB 0.675 39.127 38.460 -0.014 0.000 1.087 48 Y HN 0.425 nan 8.280 nan 0.000 0.542 49 S N 1.308 117.104 115.700 0.161 0.000 2.563 49 S HA -0.333 4.137 4.470 0.000 0.000 0.236 49 S C 2.196 176.793 174.600 -0.004 0.000 1.085 49 S CA 2.145 60.386 58.200 0.069 0.000 1.341 49 S CB -1.201 62.035 63.200 0.060 0.000 1.186 49 S HN 0.617 nan 8.310 nan 0.000 0.408 50 A N 0.415 123.236 122.820 0.001 0.000 2.292 50 A HA 0.319 4.639 4.320 0.000 0.000 0.209 50 A C 1.578 179.138 177.584 -0.040 0.000 1.209 50 A CA 1.235 53.262 52.037 -0.018 0.000 0.746 50 A CB -1.914 17.082 19.000 -0.007 0.000 0.764 50 A HN 1.940 nan 8.150 nan 0.000 0.492 51 G N 0.419 109.185 108.800 -0.058 0.000 2.372 51 G HA2 -0.275 3.685 3.960 0.000 0.000 0.290 51 G HA3 -0.275 3.685 3.960 0.000 0.000 0.290 51 G C 0.498 175.370 174.900 -0.047 0.000 0.965 51 G CA 0.409 45.449 45.100 -0.100 0.000 1.263 51 G HN 1.423 nan 8.290 nan 0.000 0.498 52 L N -1.369 119.851 121.223 -0.006 0.000 2.377 52 L HA 0.080 4.420 4.340 0.000 0.000 0.247 52 L C 2.012 178.890 176.870 0.013 0.000 1.066 52 L CA 2.104 56.951 54.840 0.012 0.000 0.866 52 L CB -0.919 41.160 42.059 0.033 0.000 0.940 52 L HN 1.700 nan 8.230 nan 0.000 0.413 53 A N -1.047 121.793 122.820 0.033 0.000 2.510 53 A HA 0.231 4.551 4.320 0.000 0.000 0.189 53 A C 0.652 178.271 177.584 0.058 0.000 2.148 53 A CA 0.363 52.418 52.037 0.031 0.000 1.512 53 A CB -0.149 18.875 19.000 0.040 0.000 1.217 53 A HN 0.839 nan 8.150 nan 0.000 0.371 54 R N -0.418 120.152 120.500 0.117 0.000 2.687 54 R HA 0.562 4.902 4.340 0.000 0.000 0.265 54 R C -2.408 174.023 176.300 0.220 0.000 1.048 54 R CA -0.069 56.116 56.100 0.142 0.000 0.884 54 R CB 1.412 31.774 30.300 0.102 0.000 1.258 54 R HN 0.355 nan 8.270 nan 0.000 0.469 55 V N 2.490 122.515 119.914 0.184 0.000 2.483 55 V HA 0.343 4.463 4.120 0.000 0.000 0.297 55 V C -1.219 174.996 176.094 0.201 0.000 1.027 55 V CA -0.708 61.702 62.300 0.182 0.000 0.855 55 V CB 1.778 33.679 31.823 0.130 0.000 0.995 55 V HN 0.703 nan 8.190 nan 0.000 0.424 56 D N 4.695 125.234 120.400 0.231 0.000 2.473 56 D HA 0.529 5.169 4.640 0.000 0.000 0.226 56 D C -0.451 175.965 176.300 0.194 0.000 1.089 56 D CA 0.078 54.216 54.000 0.229 0.000 0.883 56 D CB 1.202 42.176 40.800 0.289 0.000 1.029 56 D HN 0.394 nan 8.370 nan 0.000 0.517 57 I N 2.826 123.531 120.570 0.224 0.000 2.330 57 I HA 0.211 4.381 4.170 0.000 0.000 0.286 57 I C 0.370 176.682 176.117 0.324 0.000 1.025 57 I CA -0.386 61.045 61.300 0.218 0.000 1.197 57 I CB 0.780 38.910 38.000 0.217 0.000 1.358 57 I HN 0.119 nan 8.210 nan 0.000 0.467 58 E N 5.693 126.033 120.200 0.233 0.000 2.249 58 E HA 0.794 5.144 4.350 0.000 0.000 0.263 58 E C -0.725 175.963 176.600 0.146 0.000 0.950 58 E CA -1.130 55.433 56.400 0.272 0.000 0.827 58 E CB 2.376 32.193 29.700 0.194 0.000 1.220 58 E HN 0.295 nan 8.360 nan 0.000 0.411 59 R N -0.677 119.942 120.500 0.198 0.000 2.781 59 R HA 0.727 5.067 4.340 0.000 0.000 0.268 59 R C -1.416 174.954 176.300 0.118 0.000 1.047 59 R CA 0.119 56.273 56.100 0.089 0.000 0.925 59 R CB 1.856 32.138 30.300 -0.030 0.000 1.246 59 R HN 0.558 nan 8.270 nan 0.000 0.456 60 A N -0.808 122.049 122.820 0.062 0.000 2.399 60 A HA 0.571 4.891 4.320 0.000 0.000 0.218 60 A C -0.757 176.838 177.584 0.017 0.000 2.864 60 A CA 0.546 52.616 52.037 0.054 0.000 1.547 60 A CB -0.626 18.403 19.000 0.049 0.000 0.283 60 A HN 1.121 nan 8.150 nan 0.000 0.542 61 A N -0.387 122.431 122.820 -0.004 0.000 2.490 61 A HA 0.512 4.832 4.320 0.000 0.000 0.292 61 A C -1.556 176.002 177.584 -0.043 0.000 1.047 61 A CA 0.220 52.244 52.037 -0.022 0.000 0.632 61 A CB -0.003 18.989 19.000 -0.013 0.000 1.323 61 A HN 0.506 nan 8.150 nan 0.000 0.448 62 D N 0.993 121.366 120.400 -0.044 0.000 2.383 62 D HA 0.114 4.754 4.640 0.000 0.000 0.275 62 D C -0.055 176.217 176.300 -0.046 0.000 1.344 62 D CA 1.071 55.039 54.000 -0.053 0.000 0.984 62 D CB -0.045 40.730 40.800 -0.042 0.000 1.104 62 D HN 0.450 nan 8.370 nan 0.000 0.524 63 N N 1.816 120.479 118.700 -0.061 0.000 2.648 63 N HA -0.008 4.732 4.740 0.000 0.000 0.373 63 N C -0.719 174.757 175.510 -0.058 0.000 0.821 63 N CA 0.232 53.255 53.050 -0.045 0.000 1.805 63 N CB 0.745 39.217 38.487 -0.026 0.000 0.793 63 N HN 0.219 nan 8.380 nan 0.000 1.770 64 V N 1.363 121.243 119.914 -0.057 0.000 5.013 64 V HA -0.111 4.009 4.120 0.000 0.000 0.388 64 V C 1.213 177.305 176.094 -0.002 0.000 0.530 64 V CA 0.260 62.526 62.300 -0.056 0.000 1.570 64 V CB -2.038 29.736 31.823 -0.082 0.000 1.907 64 V HN 0.732 nan 8.190 nan 0.000 0.522 65 A N 1.653 124.487 122.820 0.024 0.000 2.127 65 A HA -0.002 4.318 4.320 0.000 0.000 0.225 65 A C 1.390 178.995 177.584 0.036 0.000 1.543 65 A CA 2.677 54.737 52.037 0.039 0.000 0.873 65 A CB -0.252 18.788 19.000 0.066 0.000 0.808 65 A HN 2.171 nan 8.150 nan 0.000 0.510 66 V N -0.805 119.145 119.914 0.059 0.000 3.906 66 V HA -0.131 3.989 4.120 0.000 0.000 0.429 66 V C -0.238 175.862 176.094 0.009 0.000 0.673 66 V CA 0.778 63.107 62.300 0.048 0.000 1.832 66 V CB -2.243 29.599 31.823 0.031 0.000 2.254 66 V HN 0.927 nan 8.190 nan 0.000 0.488 67 T N 5.000 119.556 114.554 0.004 0.000 2.809 67 T HA 0.630 4.980 4.350 0.000 0.000 0.296 67 T C -0.006 174.521 174.700 -0.289 0.000 1.015 67 T CA -0.410 61.610 62.100 -0.133 0.000 0.954 67 T CB 1.759 70.597 68.868 -0.050 0.000 0.950 67 T HN 0.457 nan 8.240 nan 0.000 0.450 68 V N 4.051 123.756 119.914 -0.348 0.000 2.966 68 V HA 0.520 4.640 4.120 0.000 0.000 0.317 68 V C -0.234 175.511 176.094 -0.582 0.000 1.070 68 V CA -0.905 61.253 62.300 -0.236 0.000 1.008 68 V CB 1.553 33.337 31.823 -0.064 0.000 1.070 68 V HN 0.814 nan 8.190 nan 0.000 0.457 69 H N 0.925 120.010 119.070 0.025 0.000 2.600 69 H HA 0.795 5.351 4.556 0.000 0.000 0.357 69 H C -1.166 174.165 175.328 0.006 0.000 1.106 69 H CA -0.416 55.641 56.048 0.015 0.000 1.193 69 H CB 2.203 31.975 29.762 0.016 0.000 1.594 69 H HN 0.409 nan 8.280 nan 0.000 0.526 70 V N -0.051 119.908 119.914 0.075 0.000 3.181 70 V HA 0.517 4.637 4.120 0.000 0.000 0.307 70 V C 0.156 176.270 176.094 0.033 0.000 1.310 70 V CA -0.756 61.565 62.300 0.035 0.000 1.067 70 V CB 1.738 33.566 31.823 0.007 0.000 1.081 70 V HN 0.863 nan 8.190 nan 0.000 0.453 71 A N 0.081 122.909 122.820 0.012 0.000 2.589 71 A HA 0.458 4.778 4.320 0.000 0.000 0.283 71 A C 0.318 177.901 177.584 -0.001 0.000 1.187 71 A CA -0.058 51.984 52.037 0.008 0.000 0.957 71 A CB 0.056 19.056 19.000 0.001 0.000 1.175 71 A HN 0.619 nan 8.150 nan 0.000 0.532 72 K N 1.158 121.556 120.400 -0.003 0.000 2.521 72 K HA 0.299 4.619 4.320 0.000 0.000 0.248 72 K C -2.323 174.273 176.600 -0.005 0.000 0.978 72 K CA -1.637 54.646 56.287 -0.007 0.000 0.947 72 K CB 2.471 34.963 32.500 -0.013 0.000 1.165 72 K HN 0.124 nan 8.250 nan 0.000 0.445 73 P HA -0.023 nan 4.420 nan 0.000 0.215 73 P C 1.251 178.548 177.300 -0.005 0.000 1.144 73 P CA 0.466 63.563 63.100 -0.006 0.000 0.874 73 P CB 0.360 32.058 31.700 -0.003 0.000 0.796 74 G N 1.792 110.590 108.800 -0.004 0.000 3.248 74 G HA2 -0.331 3.629 3.960 0.000 0.000 0.228 74 G HA3 -0.331 3.629 3.960 0.000 0.000 0.228 74 G C 1.548 176.447 174.900 -0.002 0.000 1.100 74 G CA 2.240 47.338 45.100 -0.003 0.000 0.750 74 G HN 0.163 nan 8.290 nan 0.000 1.046 75 V N 0.746 120.660 119.914 -0.001 0.000 3.284 75 V HA -0.121 3.999 4.120 0.000 0.000 0.273 75 V C 2.774 178.869 176.094 0.002 0.000 1.178 75 V CA 1.261 63.562 62.300 0.002 0.000 1.177 75 V CB -0.282 31.544 31.823 0.004 0.000 0.793 75 V HN 0.322 nan 8.190 nan 0.000 0.536 76 V N -0.600 119.314 119.914 -0.001 0.000 2.346 76 V HA -0.128 3.992 4.120 0.000 0.000 0.244 76 V C 2.127 178.219 176.094 -0.004 0.000 1.037 76 V CA 1.575 63.874 62.300 -0.002 0.000 1.029 76 V CB -0.192 31.627 31.823 -0.007 0.000 0.663 76 V HN 0.389 nan 8.190 nan 0.000 0.454 77 I N -0.712 119.855 120.570 -0.005 0.000 2.480 77 I HA 0.281 4.451 4.170 0.000 0.000 0.251 77 I C 1.087 177.203 176.117 -0.002 0.000 1.124 77 I CA 1.643 62.941 61.300 -0.005 0.000 1.444 77 I CB -0.573 37.424 38.000 -0.005 0.000 1.098 77 I HN 0.508 nan 8.210 nan 0.000 0.428 78 G N 1.400 110.200 108.800 -0.001 0.000 2.392 78 G HA2 -0.112 3.848 3.960 0.000 0.000 0.677 78 G HA3 -0.112 3.848 3.960 0.000 0.000 0.677 78 G C 0.314 175.214 174.900 0.000 0.000 1.334 78 G CA -0.356 44.744 45.100 0.000 0.000 0.961 78 G HN 0.357 nan 8.290 nan 0.000 0.616 79 R N 0.419 120.919 120.500 0.001 0.000 4.160 79 R HA 0.428 4.768 4.340 0.000 0.000 0.216 79 R C 1.203 177.503 176.300 0.000 0.000 2.009 79 R CA 1.248 57.349 56.100 0.000 0.000 1.664 79 R CB -0.624 29.677 30.300 0.001 0.000 1.216 79 R HN 2.285 nan 8.270 nan 0.000 0.648 80 G N -0.975 107.825 108.800 -0.000 0.000 3.876 80 G HA2 -0.088 3.872 3.960 0.000 0.000 0.203 80 G HA3 -0.088 3.872 3.960 0.000 0.000 0.203 80 G C 0.567 175.466 174.900 -0.001 0.000 1.162 80 G CA -0.234 44.866 45.100 -0.000 0.000 0.903 80 G HN 0.709 nan 8.290 nan 0.000 0.390 81 G N 0.370 109.170 108.800 -0.001 0.000 4.541 81 G HA2 0.285 4.245 3.960 0.000 0.000 0.221 81 G HA3 0.285 4.245 3.960 0.000 0.000 0.221 81 G C 0.657 175.556 174.900 -0.001 0.000 0.774 81 G CA 1.160 46.259 45.100 -0.001 0.000 1.044 81 G HN 0.801 nan 8.290 nan 0.000 0.768 82 E N 1.210 121.410 120.200 0.000 0.000 2.033 82 E HA -0.097 4.253 4.350 0.000 0.000 0.199 82 E C 2.071 178.672 176.600 0.001 0.000 1.011 82 E CA 1.302 57.702 56.400 0.001 0.000 0.815 82 E CB -0.226 29.475 29.700 0.002 0.000 0.755 82 E HN 0.344 nan 8.360 nan 0.000 0.451 83 R N 0.784 121.285 120.500 0.001 0.000 2.326 83 R HA -0.198 4.142 4.340 0.000 0.000 0.216 83 R C 2.296 178.596 176.300 0.000 0.000 1.064 83 R CA 1.948 58.048 56.100 0.002 0.000 0.827 83 R CB -1.233 29.067 30.300 0.001 0.000 0.809 83 R HN 0.431 nan 8.270 nan 0.000 0.430 84 I N -0.159 120.410 120.570 -0.002 0.000 2.667 84 I HA -0.430 3.740 4.170 0.000 0.000 0.271 84 I C 1.851 177.966 176.117 -0.003 0.000 1.143 84 I CA 1.690 62.988 61.300 -0.004 0.000 1.459 84 I CB -0.062 37.935 38.000 -0.005 0.000 1.143 84 I HN 0.253 nan 8.210 nan 0.000 0.469 85 R N 0.043 120.542 120.500 -0.001 0.000 2.051 85 R HA 0.078 4.418 4.340 0.000 0.000 0.218 85 R C 1.936 178.236 176.300 -0.000 0.000 1.188 85 R CA 1.746 57.846 56.100 -0.001 0.000 0.992 85 R CB -0.882 29.418 30.300 -0.000 0.000 0.883 85 R HN 0.234 nan 8.270 nan 0.000 0.444 86 V N 2.341 122.255 119.914 0.001 0.000 2.688 86 V HA -0.211 3.909 4.120 0.000 0.000 0.256 86 V C 2.028 178.123 176.094 0.002 0.000 1.084 86 V CA 1.536 63.837 62.300 0.001 0.000 1.103 86 V CB -0.609 31.215 31.823 0.002 0.000 0.688 86 V HN 0.207 nan 8.190 nan 0.000 0.480 87 L N -0.303 120.921 121.223 0.001 0.000 1.925 87 L HA -0.099 4.241 4.340 0.000 0.000 0.214 87 L C 2.551 179.422 176.870 0.001 0.000 1.091 87 L CA 1.759 56.600 54.840 0.002 0.000 0.768 87 L CB -1.091 40.969 42.059 0.001 0.000 0.887 87 L HN 0.059 nan 8.230 nan 0.000 0.433 88 R N 0.315 120.814 120.500 -0.001 0.000 2.226 88 R HA -0.229 4.111 4.340 0.000 0.000 0.246 88 R C 2.151 178.450 176.300 -0.002 0.000 1.161 88 R CA 1.731 57.830 56.100 -0.002 0.000 0.997 88 R CB -0.137 30.161 30.300 -0.003 0.000 0.870 88 R HN 0.566 nan 8.270 nan 0.000 0.465 89 E N 0.416 120.616 120.200 -0.001 0.000 2.004 89 E HA -0.198 4.152 4.350 0.000 0.000 0.192 89 E C 1.382 177.981 176.600 -0.000 0.000 0.987 89 E CA 0.805 57.205 56.400 -0.001 0.000 0.822 89 E CB -0.152 29.547 29.700 -0.000 0.000 0.779 89 E HN 0.225 nan 8.360 nan 0.000 0.458 90 E N 1.285 121.485 120.200 0.001 0.000 2.200 90 E HA -0.294 4.056 4.350 0.000 0.000 0.211 90 E C 2.222 178.823 176.600 0.001 0.000 1.048 90 E CA 1.379 57.780 56.400 0.001 0.000 0.851 90 E CB -0.855 28.847 29.700 0.002 0.000 0.747 90 E HN 0.478 nan 8.360 nan 0.000 0.462 91 L N 0.396 121.619 121.223 0.001 0.000 2.113 91 L HA -0.406 3.934 4.340 0.000 0.000 0.237 91 L C 2.348 179.218 176.870 -0.001 0.000 1.113 91 L CA 2.887 57.727 54.840 -0.000 0.000 0.837 91 L CB -0.591 41.466 42.059 -0.002 0.000 0.929 91 L HN 0.220 nan 8.230 nan 0.000 0.449 92 A N -0.430 122.389 122.820 -0.002 0.000 1.940 92 A HA -0.313 4.007 4.320 0.000 0.000 0.221 92 A C 2.059 179.643 177.584 0.001 0.000 1.190 92 A CA 2.450 54.486 52.037 -0.002 0.000 0.647 92 A CB -0.707 18.292 19.000 -0.002 0.000 0.821 92 A HN 0.602 nan 8.150 nan 0.000 0.457 93 K N -0.749 119.652 120.400 0.002 0.000 2.366 93 K HA -0.120 4.200 4.320 0.000 0.000 0.202 93 K C 1.582 178.187 176.600 0.007 0.000 1.045 93 K CA 1.179 57.469 56.287 0.004 0.000 0.934 93 K CB -0.567 31.935 32.500 0.004 0.000 0.746 93 K HN 0.639 nan 8.250 nan 0.000 0.470 94 L N 0.487 121.713 121.223 0.005 0.000 2.567 94 L HA -0.020 4.320 4.340 0.000 0.000 0.225 94 L C -0.275 176.602 176.870 0.010 0.000 1.119 94 L CA 0.783 55.627 54.840 0.006 0.000 0.871 94 L CB 0.336 42.396 42.059 0.003 0.000 1.036 94 L HN 0.285 nan 8.230 nan 0.000 0.459 95 T N -4.790 109.771 114.554 0.012 0.000 5.407 95 T HA 0.135 4.485 4.350 0.000 0.000 0.173 95 T C 0.720 175.423 174.700 0.006 0.000 0.770 95 T CA -0.051 62.062 62.100 0.021 0.000 0.397 95 T CB -1.493 67.395 68.868 0.033 0.000 0.473 95 T HN 0.436 nan 8.240 nan 0.000 0.194 96 G N 3.123 111.924 108.800 0.001 0.000 3.024 96 G HA2 -0.458 3.502 3.960 0.000 0.000 0.339 96 G HA3 -0.458 3.502 3.960 0.000 0.000 0.339 96 G C 0.358 175.250 174.900 -0.012 0.000 1.200 96 G CA 0.728 45.825 45.100 -0.005 0.000 0.968 96 G HN 1.515 nan 8.290 nan 0.000 0.593 97 K N 2.962 123.350 120.400 -0.019 0.000 3.858 97 K HA -0.221 4.099 4.320 0.000 0.000 0.243 97 K C 0.809 177.393 176.600 -0.027 0.000 0.990 97 K CA 1.232 57.502 56.287 -0.029 0.000 1.078 97 K CB -1.746 30.726 32.500 -0.047 0.000 1.735 97 K HN 1.026 nan 8.250 nan 0.000 0.433 98 N N 0.760 119.449 118.700 -0.019 0.000 2.267 98 N HA 0.144 4.884 4.740 0.000 0.000 0.226 98 N C 0.554 176.055 175.510 -0.016 0.000 1.314 98 N CA 0.100 53.141 53.050 -0.014 0.000 0.887 98 N CB 0.893 39.374 38.487 -0.010 0.000 1.120 98 N HN 0.387 nan 8.380 nan 0.000 0.440 99 V N -4.755 115.153 119.914 -0.011 0.000 3.065 99 V HA 0.878 4.998 4.120 0.000 0.000 0.312 99 V C -1.096 174.995 176.094 -0.004 0.000 1.412 99 V CA -0.774 61.522 62.300 -0.008 0.000 1.039 99 V CB 0.971 32.790 31.823 -0.007 0.000 1.077 99 V HN 1.040 nan 8.190 nan 0.000 0.473 100 A N 0.612 123.431 122.820 -0.002 0.000 2.317 100 A HA 0.790 5.110 4.320 0.000 0.000 0.327 100 A C -0.427 177.154 177.584 -0.005 0.000 1.178 100 A CA -0.533 51.503 52.037 -0.002 0.000 0.817 100 A CB 1.026 20.026 19.000 0.001 0.000 1.189 100 A HN 1.588 nan 8.150 nan 0.000 0.489 101 L N 3.466 124.684 121.223 -0.008 0.000 2.415 101 L HA 0.151 4.491 4.340 0.000 0.000 0.269 101 L C -0.491 176.365 176.870 -0.023 0.000 1.244 101 L CA -0.186 54.645 54.840 -0.014 0.000 1.113 101 L CB -0.453 41.599 42.059 -0.011 0.000 1.352 101 L HN 0.592 nan 8.230 nan 0.000 0.433 102 N N 4.388 123.070 118.700 -0.031 0.000 2.521 102 N HA 0.130 4.870 4.740 0.000 0.000 0.236 102 N C -0.767 174.684 175.510 -0.099 0.000 1.067 102 N CA -0.248 52.774 53.050 -0.046 0.000 0.939 102 N CB 1.391 39.862 38.487 -0.028 0.000 1.201 102 N HN 0.222 nan 8.380 nan 0.000 0.511 103 V N 2.679 122.544 119.914 -0.082 0.000 2.368 103 V HA 0.117 4.237 4.120 0.000 0.000 0.266 103 V C 0.297 176.330 176.094 -0.101 0.000 1.045 103 V CA -0.466 61.772 62.300 -0.102 0.000 0.899 103 V CB 0.967 32.758 31.823 -0.054 0.000 1.006 103 V HN 0.395 nan 8.190 nan 0.000 0.470 104 Q N 3.655 123.351 119.800 -0.174 0.000 2.400 104 Q HA 0.255 4.595 4.340 0.000 0.000 0.255 104 Q C 0.067 176.090 176.000 0.038 0.000 1.008 104 Q CA -0.115 55.664 55.803 -0.040 0.000 0.841 104 Q CB 1.830 30.624 28.738 0.093 0.000 1.220 104 Q HN 0.867 nan 8.270 nan 0.000 0.474 105 E N 3.438 123.658 120.200 0.034 0.000 1.861 105 E HA 0.208 4.558 4.350 0.000 0.000 0.263 105 E C -0.116 176.513 176.600 0.049 0.000 1.137 105 E CA -0.370 56.050 56.400 0.034 0.000 0.944 105 E CB 0.233 29.942 29.700 0.015 0.000 1.092 105 E HN 0.309 nan 8.360 nan 0.000 0.420 106 V N 2.661 122.617 119.914 0.071 0.000 3.139 106 V HA -0.128 3.992 4.120 0.000 0.000 0.307 106 V C 1.244 177.354 176.094 0.026 0.000 1.095 106 V CA -0.225 62.107 62.300 0.054 0.000 1.160 106 V CB 0.564 32.417 31.823 0.049 0.000 1.003 106 V HN 0.680 nan 8.190 nan 0.000 0.489 107 Q N 0.519 120.328 119.800 0.015 0.000 2.439 107 Q HA 0.004 4.344 4.340 0.000 0.000 0.211 107 Q C 0.497 176.497 176.000 0.000 0.000 0.978 107 Q CA 1.503 57.310 55.803 0.007 0.000 0.897 107 Q CB -0.665 28.075 28.738 0.004 0.000 0.956 107 Q HN 0.941 nan 8.270 nan 0.000 0.483 108 N N -0.897 117.801 118.700 -0.002 0.000 4.296 108 N HA 0.065 4.805 4.740 0.000 0.000 0.183 108 N C -2.734 172.768 175.510 -0.013 0.000 1.159 108 N CA -0.647 52.398 53.050 -0.008 0.000 0.980 108 N CB 1.006 39.489 38.487 -0.008 0.000 1.621 108 N HN -0.207 nan 8.380 nan 0.000 0.861 109 P HA -0.057 nan 4.420 nan 0.000 0.240 109 P C 0.113 177.396 177.300 -0.028 0.000 1.186 109 P CA 0.863 63.947 63.100 -0.027 0.000 0.755 109 P CB 0.156 31.837 31.700 -0.032 0.000 0.870 110 N N -0.881 117.807 118.700 -0.021 0.000 2.422 110 N HA 0.005 4.745 4.740 0.000 0.000 0.181 110 N C 1.159 176.660 175.510 -0.015 0.000 1.080 110 N CA 0.266 53.305 53.050 -0.018 0.000 0.893 110 N CB -0.074 38.406 38.487 -0.012 0.000 0.973 110 N HN -0.037 nan 8.380 nan 0.000 0.456 111 L N -1.129 120.084 121.223 -0.017 0.000 2.515 111 L HA 0.267 4.607 4.340 0.000 0.000 0.223 111 L C 0.760 177.615 176.870 -0.025 0.000 1.079 111 L CA 0.472 55.302 54.840 -0.016 0.000 0.857 111 L CB -0.620 41.429 42.059 -0.017 0.000 1.050 111 L HN -0.097 nan 8.230 nan 0.000 0.476 112 S N 0.506 116.186 115.700 -0.033 0.000 2.681 112 S HA 0.461 4.931 4.470 0.000 0.000 0.313 112 S C 1.449 176.007 174.600 -0.070 0.000 1.137 112 S CA 0.129 58.300 58.200 -0.048 0.000 1.045 112 S CB 0.342 63.515 63.200 -0.044 0.000 1.208 112 S HN 0.302 nan 8.310 nan 0.000 0.523 113 A N 8.257 131.031 122.820 -0.078 0.000 1.842 113 A HA -0.012 4.308 4.320 0.000 0.000 0.217 113 A C -0.413 177.066 177.584 -0.174 0.000 1.206 113 A CA 1.599 53.567 52.037 -0.116 0.000 0.630 113 A CB -1.929 16.992 19.000 -0.131 0.000 0.839 113 A HN 0.621 nan 8.150 nan 0.000 0.447 114 P HA -0.260 nan 4.420 nan 0.000 0.216 114 P C 1.569 178.751 177.300 -0.196 0.000 1.151 114 P CA 1.731 64.688 63.100 -0.240 0.000 0.953 114 P CB -0.309 31.289 31.700 -0.170 0.000 0.789 115 L N -1.174 119.966 121.223 -0.138 0.000 1.976 115 L HA -0.251 4.089 4.340 0.000 0.000 0.223 115 L C 2.396 179.188 176.870 -0.130 0.000 1.081 115 L CA 2.039 56.807 54.840 -0.120 0.000 0.784 115 L CB -1.748 40.261 42.059 -0.082 0.000 0.896 115 L HN -0.105 nan 8.230 nan 0.000 0.438 116 V N -0.063 119.784 119.914 -0.112 0.000 2.546 116 V HA -0.329 3.792 4.120 0.000 0.000 0.254 116 V C 2.703 178.722 176.094 -0.125 0.000 1.076 116 V CA 1.768 64.008 62.300 -0.100 0.000 1.087 116 V CB -1.389 30.389 31.823 -0.076 0.000 0.674 116 V HN 0.535 nan 8.190 nan 0.000 0.470 117 A N -0.184 122.534 122.820 -0.169 0.000 1.855 117 A HA -0.262 4.058 4.320 0.000 0.000 0.215 117 A C 2.244 179.700 177.584 -0.213 0.000 1.191 117 A CA 1.830 53.746 52.037 -0.202 0.000 0.613 117 A CB -0.526 18.303 19.000 -0.286 0.000 0.829 117 A HN 0.598 nan 8.150 nan 0.000 0.442 118 Q N -0.672 118.991 119.800 -0.228 0.000 2.133 118 Q HA -0.287 4.053 4.340 0.000 0.000 0.208 118 Q C 2.187 178.080 176.000 -0.178 0.000 0.991 118 Q CA 1.892 57.562 55.803 -0.222 0.000 0.867 118 Q CB -0.329 28.280 28.738 -0.216 0.000 0.911 118 Q HN 0.694 nan 8.270 nan 0.000 0.417 119 R N 0.788 121.201 120.500 -0.146 0.000 2.256 119 R HA -0.202 4.138 4.340 0.000 0.000 0.216 119 R C 2.054 178.299 176.300 -0.092 0.000 1.080 119 R CA 2.185 58.223 56.100 -0.103 0.000 0.848 119 R CB -0.882 29.372 30.300 -0.078 0.000 0.794 119 R HN 0.081 nan 8.270 nan 0.000 0.438 120 V N 1.335 121.198 119.914 -0.084 0.000 2.660 120 V HA -0.264 3.856 4.120 0.000 0.000 0.257 120 V C 2.427 178.434 176.094 -0.144 0.000 1.088 120 V CA 1.802 64.050 62.300 -0.086 0.000 1.106 120 V CB -1.316 30.467 31.823 -0.067 0.000 0.686 120 V HN 0.672 nan 8.190 nan 0.000 0.481 121 A N 0.622 123.354 122.820 -0.146 0.000 1.842 121 A HA -0.297 4.023 4.320 0.000 0.000 0.217 121 A C 2.171 179.654 177.584 -0.169 0.000 1.206 121 A CA 2.150 54.091 52.037 -0.160 0.000 0.630 121 A CB -0.693 18.203 19.000 -0.173 0.000 0.839 121 A HN 0.597 nan 8.150 nan 0.000 0.447 122 E N -0.550 119.565 120.200 -0.142 0.000 2.130 122 E HA -0.254 4.096 4.350 0.000 0.000 0.196 122 E C 2.294 178.813 176.600 -0.134 0.000 0.998 122 E CA 1.296 57.630 56.400 -0.110 0.000 0.806 122 E CB -0.218 29.424 29.700 -0.097 0.000 0.738 122 E HN 0.541 nan 8.360 nan 0.000 0.459 123 Q N 0.670 120.372 119.800 -0.165 0.000 1.956 123 Q HA -0.200 4.140 4.340 0.000 0.000 0.208 123 Q C 2.428 177.746 176.000 -1.138 0.000 0.998 123 Q CA 1.475 57.060 55.803 -0.363 0.000 0.855 123 Q CB -0.673 27.943 28.738 -0.202 0.000 0.928 123 Q HN 0.410 nan 8.270 nan 0.000 0.418 124 I N 1.370 121.463 120.570 -0.795 0.000 2.143 124 I HA -0.330 3.840 4.170 0.000 0.000 0.245 124 I C 2.294 178.151 176.117 -0.435 0.000 1.068 124 I CA 1.351 62.276 61.300 -0.625 0.000 1.326 124 I CB -0.537 37.269 38.000 -0.323 0.000 1.028 124 I HN 0.244 nan 8.210 nan 0.000 0.412 125 E N 0.808 120.836 120.200 -0.287 0.000 2.055 125 E HA -0.324 4.026 4.350 0.000 0.000 0.209 125 E C 2.228 178.794 176.600 -0.057 0.000 1.036 125 E CA 1.737 58.057 56.400 -0.133 0.000 0.849 125 E CB -0.541 29.116 29.700 -0.072 0.000 0.767 125 E HN 0.460 nan 8.360 nan 0.000 0.461 126 R N 0.462 120.966 120.500 0.006 0.000 2.170 126 R HA -0.134 4.206 4.340 0.000 0.000 0.242 126 R C 0.062 176.538 176.300 0.292 0.000 1.145 126 R CA 1.230 57.479 56.100 0.248 0.000 0.984 126 R CB 0.055 30.721 30.300 0.609 0.000 0.869 126 R HN 0.130 nan 8.270 nan 0.000 0.455 127 R N -1.859 118.706 120.500 0.109 0.000 2.237 127 R HA -0.079 4.261 4.340 0.000 0.000 0.340 127 R C -1.639 174.919 176.300 0.430 0.000 1.015 127 R CA 0.370 56.580 56.100 0.183 0.000 0.565 127 R CB -1.731 28.692 30.300 0.205 0.000 1.775 127 R HN 0.190 nan 8.270 nan 0.000 0.421 128 F N -1.882 118.095 119.950 0.044 0.000 2.741 128 F HA 0.734 5.261 4.527 0.000 0.000 0.313 128 F C 0.209 176.028 175.800 0.032 0.000 1.153 128 F CA -1.327 56.692 58.000 0.031 0.000 0.931 128 F CB 0.495 39.505 39.000 0.016 0.000 1.335 128 F HN 0.086 nan 8.300 nan 0.000 0.460 129 A N 1.143 124.113 122.820 0.250 0.000 2.500 129 A HA 0.284 4.604 4.320 0.000 0.000 0.286 129 A C 0.857 178.495 177.584 0.089 0.000 1.170 129 A CA 0.517 52.635 52.037 0.135 0.000 0.951 129 A CB -1.261 17.811 19.000 0.120 0.000 0.965 129 A HN 0.850 nan 8.150 nan 0.000 0.551 130 V N 4.090 124.025 119.914 0.035 0.000 2.548 130 V HA -0.207 3.913 4.120 0.000 0.000 0.249 130 V C 2.478 178.578 176.094 0.009 0.000 1.055 130 V CA 2.040 64.339 62.300 -0.002 0.000 1.065 130 V CB -0.981 30.829 31.823 -0.022 0.000 0.681 130 V HN 1.015 nan 8.190 nan 0.000 0.462 131 R N 0.749 121.260 120.500 0.019 0.000 2.109 131 R HA -0.218 4.122 4.340 0.000 0.000 0.227 131 R C 2.518 178.817 176.300 -0.001 0.000 1.132 131 R CA 2.128 58.230 56.100 0.005 0.000 0.907 131 R CB -0.452 29.853 30.300 0.008 0.000 0.825 131 R HN 0.305 nan 8.270 nan 0.000 0.432 132 R N -0.068 120.441 120.500 0.015 0.000 2.191 132 R HA -0.290 4.050 4.340 0.000 0.000 0.248 132 R C 2.296 178.607 176.300 0.018 0.000 1.127 132 R CA 2.333 58.443 56.100 0.018 0.000 0.943 132 R CB -0.744 29.580 30.300 0.040 0.000 0.891 132 R HN 0.521 nan 8.270 nan 0.000 0.439 133 A N 0.723 123.567 122.820 0.039 0.000 1.894 133 A HA -0.280 4.040 4.320 0.000 0.000 0.220 133 A C 2.041 179.625 177.584 0.000 0.000 1.237 133 A CA 2.347 54.406 52.037 0.035 0.000 0.660 133 A CB -0.765 18.246 19.000 0.018 0.000 0.835 133 A HN 0.313 nan 8.150 nan 0.000 0.461 134 I N -0.278 120.281 120.570 -0.019 0.000 2.226 134 I HA -0.209 3.961 4.170 0.000 0.000 0.245 134 I C 2.319 178.408 176.117 -0.047 0.000 1.100 134 I CA 1.649 62.927 61.300 -0.036 0.000 1.374 134 I CB -0.622 37.349 38.000 -0.047 0.000 1.057 134 I HN 0.293 nan 8.210 nan 0.000 0.413 135 K N 0.294 120.665 120.400 -0.049 0.000 2.015 135 K HA -0.317 4.003 4.320 0.000 0.000 0.220 135 K C 2.128 178.706 176.600 -0.037 0.000 1.055 135 K CA 2.375 58.629 56.287 -0.055 0.000 0.951 135 K CB -0.361 32.114 32.500 -0.042 0.000 0.725 135 K HN 0.431 nan 8.250 nan 0.000 0.449 136 Q N 0.071 119.861 119.800 -0.018 0.000 1.948 136 Q HA -0.156 4.184 4.340 0.000 0.000 0.205 136 Q C 2.195 178.188 176.000 -0.012 0.000 0.992 136 Q CA 1.737 57.534 55.803 -0.010 0.000 0.849 136 Q CB -0.482 28.260 28.738 0.006 0.000 0.918 136 Q HN 0.382 nan 8.270 nan 0.000 0.421 137 A N 0.817 123.631 122.820 -0.009 0.000 1.915 137 A HA -0.267 4.053 4.320 0.000 0.000 0.220 137 A C 2.430 180.002 177.584 -0.019 0.000 1.198 137 A CA 2.156 54.185 52.037 -0.014 0.000 0.647 137 A CB -1.333 17.654 19.000 -0.021 0.000 0.825 137 A HN 0.229 nan 8.150 nan 0.000 0.456 138 V N -0.169 119.730 119.914 -0.025 0.000 2.214 138 V HA -0.356 3.764 4.120 0.000 0.000 0.245 138 V C 2.641 178.723 176.094 -0.019 0.000 1.047 138 V CA 2.280 64.566 62.300 -0.025 0.000 0.998 138 V CB -0.959 30.836 31.823 -0.047 0.000 0.633 138 V HN 0.643 nan 8.190 nan 0.000 0.446 139 Q N -0.416 119.369 119.800 -0.024 0.000 2.066 139 Q HA -0.362 3.978 4.340 0.000 0.000 0.216 139 Q C 2.407 178.400 176.000 -0.011 0.000 1.035 139 Q CA 2.785 58.577 55.803 -0.019 0.000 0.897 139 Q CB -0.612 28.116 28.738 -0.018 0.000 1.010 139 Q HN 0.564 nan 8.270 nan 0.000 0.416 140 R N 0.060 120.554 120.500 -0.010 0.000 2.066 140 R HA -0.104 4.236 4.340 0.000 0.000 0.232 140 R C 2.367 178.664 176.300 -0.005 0.000 1.131 140 R CA 1.431 57.526 56.100 -0.007 0.000 0.955 140 R CB -0.153 30.142 30.300 -0.009 0.000 0.851 140 R HN 0.156 nan 8.270 nan 0.000 0.432 141 V N 1.776 121.686 119.914 -0.006 0.000 2.469 141 V HA -0.303 3.817 4.120 0.000 0.000 0.251 141 V C 2.383 178.483 176.094 0.010 0.000 1.064 141 V CA 1.988 64.287 62.300 -0.003 0.000 1.066 141 V CB -0.517 31.302 31.823 -0.007 0.000 0.667 141 V HN 0.497 nan 8.190 nan 0.000 0.461 142 M N 0.649 120.257 119.600 0.014 0.000 2.134 142 M HA -0.047 4.433 4.480 0.000 0.000 0.262 142 M C 1.847 178.158 176.300 0.019 0.000 1.076 142 M CA 1.751 57.067 55.300 0.027 0.000 1.143 142 M CB -1.101 31.514 32.600 0.025 0.000 1.346 142 M HN 0.290 nan 8.290 nan 0.000 0.421 143 E N 0.925 121.131 120.200 0.009 0.000 2.072 143 E HA -0.214 4.136 4.350 0.000 0.000 0.218 143 E C 0.743 177.346 176.600 0.006 0.000 1.051 143 E CA 2.049 58.452 56.400 0.006 0.000 0.880 143 E CB -0.571 29.129 29.700 -0.000 0.000 0.783 143 E HN 0.739 nan 8.360 nan 0.000 0.473 144 S N 0.751 116.452 115.700 0.003 0.000 4.051 144 S HA 0.337 4.807 4.470 0.000 0.000 0.215 144 S C 0.311 174.913 174.600 0.004 0.000 1.289 144 S CA -0.064 58.137 58.200 0.001 0.000 0.907 144 S CB -0.408 62.790 63.200 -0.003 0.000 1.603 144 S HN 0.544 nan 8.310 nan 0.000 0.453 145 G N 0.893 109.697 108.800 0.008 0.000 2.797 145 G HA2 0.405 4.365 3.960 0.000 0.000 0.686 145 G HA3 0.405 4.365 3.960 0.000 0.000 0.686 145 G C -0.202 174.709 174.900 0.018 0.000 1.452 145 G CA -0.631 44.476 45.100 0.010 0.000 0.986 145 G HN 2.360 nan 8.290 nan 0.000 0.595 146 A N 0.833 123.671 122.820 0.029 0.000 2.492 146 A HA 0.646 4.966 4.320 0.000 0.000 0.305 146 A C -0.043 177.595 177.584 0.090 0.000 0.896 146 A CA 0.530 52.599 52.037 0.052 0.000 0.550 146 A CB -0.151 18.884 19.000 0.058 0.000 1.464 146 A HN 1.480 nan 8.150 nan 0.000 0.494 147 K N 0.399 120.903 120.400 0.173 0.000 2.537 147 K HA 0.545 4.865 4.320 0.000 0.000 0.206 147 K C 0.385 177.121 176.600 0.226 0.000 1.041 147 K CA 0.658 57.108 56.287 0.271 0.000 1.090 147 K CB 0.389 33.227 32.500 0.563 0.000 0.833 147 K HN 2.323 nan 8.250 nan 0.000 0.493 148 G N 0.131 109.020 108.800 0.149 0.000 2.335 148 G HA2 0.296 4.256 3.960 0.000 0.000 0.592 148 G HA3 0.296 4.256 3.960 0.000 0.000 0.592 148 G C -1.640 173.322 174.900 0.102 0.000 1.442 148 G CA -0.573 44.580 45.100 0.088 0.000 0.976 148 G HN 0.185 nan 8.290 nan 0.000 0.652 149 A N 1.192 124.049 122.820 0.061 0.000 2.360 149 A HA 0.745 5.065 4.320 0.000 0.000 0.309 149 A C 0.031 177.649 177.584 0.056 0.000 1.311 149 A CA -0.557 51.517 52.037 0.061 0.000 0.805 149 A CB 1.204 20.218 19.000 0.023 0.000 1.144 149 A HN 0.644 nan 8.150 nan 0.000 0.486 150 K N 3.343 123.820 120.400 0.128 0.000 2.299 150 K HA 0.541 4.861 4.320 0.000 0.000 0.268 150 K C -1.318 175.430 176.600 0.247 0.000 1.075 150 K CA -0.014 56.367 56.287 0.156 0.000 0.936 150 K CB 0.624 33.230 32.500 0.175 0.000 1.228 150 K HN 0.416 nan 8.250 nan 0.000 0.454 151 V N 5.757 125.742 119.914 0.119 0.000 2.914 151 V HA 0.633 4.753 4.120 0.000 0.000 0.314 151 V C 0.031 176.206 176.094 0.136 0.000 1.084 151 V CA -1.021 61.366 62.300 0.145 0.000 0.963 151 V CB 2.078 33.926 31.823 0.041 0.000 1.025 151 V HN 0.685 nan 8.190 nan 0.000 0.432 152 I N 0.585 121.281 120.570 0.209 0.000 2.918 152 I HA 0.880 5.050 4.170 0.000 0.000 0.301 152 I C -1.229 174.989 176.117 0.169 0.000 1.312 152 I CA -1.163 60.279 61.300 0.237 0.000 1.007 152 I CB 2.357 40.603 38.000 0.410 0.000 1.281 152 I HN 0.382 nan 8.210 nan 0.000 0.440 153 V N 0.848 120.848 119.914 0.143 0.000 2.656 153 V HA 0.829 4.949 4.120 0.000 0.000 0.307 153 V C -0.058 176.105 176.094 0.115 0.000 1.051 153 V CA -0.557 61.805 62.300 0.103 0.000 0.893 153 V CB 1.237 33.094 31.823 0.057 0.000 0.999 153 V HN 0.937 nan 8.190 nan 0.000 0.426 154 S N 1.852 117.615 115.700 0.104 0.000 2.605 154 S HA 0.916 5.386 4.470 0.000 0.000 0.308 154 S C 0.011 174.651 174.600 0.067 0.000 1.113 154 S CA -0.049 58.206 58.200 0.093 0.000 1.049 154 S CB 0.937 64.197 63.200 0.099 0.000 1.001 154 S HN 2.751 nan 8.310 nan 0.000 0.480 155 G N 2.788 111.627 108.800 0.065 0.000 2.907 155 G HA2 0.083 4.043 3.960 0.000 0.000 0.686 155 G HA3 0.083 4.043 3.960 0.000 0.000 0.686 155 G C 0.046 174.989 174.900 0.072 0.000 1.115 155 G CA -0.631 44.505 45.100 0.060 0.000 0.760 155 G HN 1.142 nan 8.290 nan 0.000 0.620 156 R N -0.368 120.198 120.500 0.111 0.000 3.741 156 R HA -0.183 4.157 4.340 0.000 0.000 0.292 156 R C 1.409 177.882 176.300 0.287 0.000 1.176 156 R CA 1.081 57.311 56.100 0.217 0.000 0.794 156 R CB -2.120 28.346 30.300 0.277 0.000 1.213 156 R HN 1.291 nan 8.270 nan 0.000 0.494 157 I N 1.519 122.189 120.570 0.167 0.000 3.708 157 I HA -0.247 3.923 4.170 0.000 0.000 0.280 157 I C 1.532 177.759 176.117 0.185 0.000 1.153 157 I CA 1.757 63.144 61.300 0.145 0.000 1.936 157 I CB -1.164 36.891 38.000 0.091 0.000 1.421 157 I HN 0.576 nan 8.210 nan 0.000 0.621 158 G N 4.574 113.553 108.800 0.297 0.000 2.412 158 G HA2 -0.057 3.903 3.960 0.000 0.000 0.297 158 G HA3 -0.057 3.903 3.960 0.000 0.000 0.297 158 G C 0.866 175.808 174.900 0.071 0.000 0.965 158 G CA 0.624 45.900 45.100 0.294 0.000 1.134 158 G HN 1.533 nan 8.290 nan 0.000 0.511 159 G N -0.171 108.560 108.800 -0.114 0.000 2.709 159 G HA2 0.420 4.380 3.960 0.000 0.000 0.228 159 G HA3 0.420 4.380 3.960 0.000 0.000 0.228 159 G C 1.077 175.879 174.900 -0.164 0.000 1.215 159 G CA 1.964 46.794 45.100 -0.450 0.000 1.003 159 G HN 2.496 nan 8.290 nan 0.000 0.584 160 A N -0.138 122.611 122.820 -0.118 0.000 2.261 160 A HA -0.127 4.193 4.320 0.000 0.000 0.282 160 A C 1.343 178.906 177.584 -0.035 0.000 1.403 160 A CA 2.381 54.387 52.037 -0.053 0.000 0.753 160 A CB -1.820 17.171 19.000 -0.015 0.000 1.125 160 A HN 2.089 nan 8.150 nan 0.000 0.358 161 E N -0.841 119.325 120.200 -0.057 0.000 2.639 161 E HA -0.357 3.993 4.350 0.000 0.000 0.252 161 E C 1.019 177.625 176.600 0.010 0.000 1.088 161 E CA 2.124 58.509 56.400 -0.024 0.000 1.348 161 E CB -0.097 29.591 29.700 -0.021 0.000 1.203 161 E HN 0.833 nan 8.360 nan 0.000 0.460 162 Q N 0.537 120.342 119.800 0.009 0.000 2.409 162 Q HA 0.251 4.591 4.340 0.000 0.000 0.240 162 Q C -0.804 175.217 176.000 0.035 0.000 1.226 162 Q CA 0.439 56.254 55.803 0.021 0.000 0.895 162 Q CB 0.296 29.043 28.738 0.015 0.000 1.491 162 Q HN 0.342 nan 8.270 nan 0.000 0.509 163 A N 4.597 127.447 122.820 0.050 0.000 2.475 163 A HA 0.382 4.702 4.320 0.000 0.000 0.239 163 A C 0.528 178.147 177.584 0.057 0.000 1.087 163 A CA 0.248 52.325 52.037 0.067 0.000 0.779 163 A CB 0.403 19.448 19.000 0.074 0.000 1.036 163 A HN 0.870 nan 8.150 nan 0.000 0.506 164 R N -1.102 119.438 120.500 0.066 0.000 2.762 164 R HA 0.646 4.986 4.340 0.000 0.000 0.271 164 R C -1.501 174.842 176.300 0.071 0.000 1.038 164 R CA -0.607 55.530 56.100 0.062 0.000 0.906 164 R CB 0.652 30.987 30.300 0.059 0.000 1.259 164 R HN 0.537 nan 8.270 nan 0.000 0.457 165 T N 0.431 115.031 114.554 0.077 0.000 2.887 165 T HA 0.347 4.697 4.350 0.000 0.000 0.288 165 T C -1.483 173.289 174.700 0.119 0.000 1.021 165 T CA -0.401 61.757 62.100 0.096 0.000 1.000 165 T CB 1.541 70.465 68.868 0.094 0.000 1.034 165 T HN 0.547 nan 8.240 nan 0.000 0.467 166 E N 2.453 122.734 120.200 0.134 0.000 2.235 166 E HA 0.265 4.615 4.350 0.000 0.000 0.252 166 E C -1.365 175.350 176.600 0.191 0.000 0.886 166 E CA -0.743 55.738 56.400 0.135 0.000 0.767 166 E CB 0.599 30.344 29.700 0.074 0.000 1.205 166 E HN 0.638 nan 8.360 nan 0.000 0.421 167 W N 5.771 127.091 121.300 0.033 0.000 2.335 167 W HA 0.669 5.329 4.660 0.000 0.000 0.306 167 W C -1.514 175.022 176.519 0.028 0.000 1.216 167 W CA -0.566 56.798 57.345 0.032 0.000 1.237 167 W CB 0.745 30.218 29.460 0.021 0.000 1.243 167 W HN 0.656 nan 8.180 nan 0.000 0.493 168 A N 4.973 127.178 122.820 -1.025 0.000 2.480 168 A HA 0.760 5.080 4.320 0.000 0.000 0.289 168 A C -1.691 175.402 177.584 -0.819 0.000 1.044 168 A CA -0.268 51.138 52.037 -1.053 0.000 0.761 168 A CB 0.796 19.523 19.000 -0.455 0.000 1.289 168 A HN 1.235 nan 8.150 nan 0.000 0.401 169 A N 2.172 124.543 122.820 -0.747 0.000 2.589 169 A HA 0.794 5.114 4.320 0.000 0.000 0.296 169 A C -1.074 176.413 177.584 -0.161 0.000 1.062 169 A CA -0.326 51.524 52.037 -0.313 0.000 0.686 169 A CB 1.355 20.267 19.000 -0.147 0.000 1.282 169 A HN 1.555 nan 8.150 nan 0.000 0.404 170 Q N 1.440 121.194 119.800 -0.077 0.000 2.321 170 Q HA 0.657 4.997 4.340 0.000 0.000 0.270 170 Q C 0.246 176.237 176.000 -0.015 0.000 1.032 170 Q CA -0.293 55.484 55.803 -0.043 0.000 0.784 170 Q CB 1.825 30.539 28.738 -0.040 0.000 1.264 170 Q HN 2.594 nan 8.270 nan 0.000 0.448 171 G N 2.401 111.193 108.800 -0.014 0.000 2.516 171 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 171 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 171 G C -0.988 173.882 174.900 -0.050 0.000 1.165 171 G CA -0.575 44.516 45.100 -0.014 0.000 1.013 171 G HN 0.700 nan 8.290 nan 0.000 0.590 172 R N -1.061 119.377 120.500 -0.103 0.000 2.744 172 R HA 0.660 5.000 4.340 0.000 0.000 0.279 172 R C -1.049 174.948 176.300 -0.506 0.000 0.977 172 R CA -0.402 55.538 56.100 -0.266 0.000 0.906 172 R CB 2.486 32.605 30.300 -0.303 0.000 1.197 172 R HN 0.869 nan 8.270 nan 0.000 0.463 173 V N 1.782 121.350 119.914 -0.578 0.000 3.829 173 V HA 0.126 4.246 4.120 0.000 0.000 0.409 173 V C -2.364 173.468 176.094 -0.437 0.000 1.319 173 V CA -0.992 60.942 62.300 -0.611 0.000 1.906 173 V CB 1.071 32.791 31.823 -0.172 0.000 0.812 173 V HN 0.758 nan 8.190 nan 0.000 0.520 174 P HA 0.156 nan 4.420 nan 0.000 0.252 174 P C 0.892 178.123 177.300 -0.115 0.000 1.694 174 P CA 0.035 63.015 63.100 -0.200 0.000 1.163 174 P CB 1.142 32.761 31.700 -0.135 0.000 1.934 175 L N 1.622 122.743 121.223 -0.169 0.000 2.046 175 L HA -0.181 4.159 4.340 0.000 0.000 0.208 175 L C 2.655 179.269 176.870 -0.427 0.000 1.077 175 L CA 1.872 56.532 54.840 -0.300 0.000 0.747 175 L CB -1.547 40.337 42.059 -0.291 0.000 0.896 175 L HN 0.412 nan 8.230 nan 0.000 0.432 176 H N -1.440 117.562 119.070 -0.113 0.000 2.330 176 H HA -0.228 4.328 4.556 0.000 0.000 0.290 176 H C 0.865 176.296 175.328 0.172 0.000 1.111 176 H CA 1.304 57.455 56.048 0.171 0.000 1.226 176 H CB 0.023 29.831 29.762 0.076 0.000 1.355 176 H HN 0.262 nan 8.280 nan 0.000 0.485 177 T N 1.735 116.358 114.554 0.115 0.000 2.769 177 T HA 0.051 4.401 4.350 0.000 0.000 0.293 177 T C 0.014 174.727 174.700 0.022 0.000 0.931 177 T CA -0.648 61.499 62.100 0.078 0.000 1.139 177 T CB -0.009 68.889 68.868 0.050 0.000 0.881 177 T HN 0.112 nan 8.240 nan 0.000 0.532 178 L N 7.572 128.898 121.223 0.171 0.000 2.597 178 L HA 0.252 4.592 4.340 0.000 0.000 0.271 178 L C 1.320 178.231 176.870 0.068 0.000 1.157 178 L CA 0.979 55.932 54.840 0.188 0.000 0.928 178 L CB -0.154 42.041 42.059 0.227 0.000 1.216 178 L HN 1.009 nan 8.230 nan 0.000 0.481 179 R N 3.103 123.607 120.500 0.008 0.000 2.082 179 R HA -0.121 4.219 4.340 0.000 0.000 0.449 179 R C 1.050 177.326 176.300 -0.040 0.000 0.355 179 R CA 0.880 56.976 56.100 -0.006 0.000 1.374 179 R CB -1.571 28.738 30.300 0.015 0.000 1.993 179 R HN 0.605 nan 8.270 nan 0.000 0.268 180 A N 1.731 124.518 122.820 -0.055 0.000 2.104 180 A HA -0.146 4.174 4.320 0.000 0.000 0.223 180 A C 0.698 178.198 177.584 -0.140 0.000 1.164 180 A CA 1.637 53.683 52.037 0.015 0.000 0.659 180 A CB -0.514 18.517 19.000 0.051 0.000 0.808 180 A HN 0.615 nan 8.150 nan 0.000 0.465 181 N N -0.719 117.889 118.700 -0.154 0.000 2.573 181 N HA -0.147 4.593 4.740 0.000 0.000 0.280 181 N C -0.780 174.566 175.510 -0.273 0.000 1.187 181 N CA 1.566 54.492 53.050 -0.206 0.000 0.717 181 N CB -0.861 37.478 38.487 -0.248 0.000 0.899 181 N HN 0.661 nan 8.380 nan 0.000 0.546 182 I N -0.706 119.803 120.570 -0.102 0.000 2.994 182 I HA 0.325 4.495 4.170 0.000 0.000 0.306 182 I C -0.177 175.978 176.117 0.063 0.000 1.195 182 I CA -0.987 60.317 61.300 0.007 0.000 1.001 182 I CB 2.198 40.324 38.000 0.210 0.000 1.244 182 I HN -0.071 nan 8.210 nan 0.000 0.437 183 D N 2.160 122.614 120.400 0.090 0.000 2.233 183 D HA 0.274 4.914 4.640 0.000 0.000 0.240 183 D C -1.574 174.782 176.300 0.094 0.000 1.074 183 D CA 0.000 54.040 54.000 0.067 0.000 0.838 183 D CB 1.111 41.916 40.800 0.008 0.000 1.124 183 D HN 0.382 nan 8.370 nan 0.000 0.475 184 Y N 2.638 122.920 120.300 -0.029 0.000 2.352 184 Y HA 0.635 5.185 4.550 0.000 0.000 0.339 184 Y C -0.451 175.361 175.900 -0.147 0.000 0.992 184 Y CA -0.518 57.487 58.100 -0.158 0.000 1.100 184 Y CB 1.636 40.054 38.460 -0.069 0.000 1.192 184 Y HN 0.398 nan 8.280 nan 0.000 0.458 185 G N 5.754 113.655 108.800 -1.498 0.000 2.746 185 G HA2 0.466 4.426 3.960 0.000 0.000 0.297 185 G HA3 0.466 4.426 3.960 0.000 0.000 0.297 185 G C -2.281 172.108 174.900 -0.853 0.000 1.426 185 G CA -0.797 43.611 45.100 -1.154 0.000 0.989 185 G HN 0.793 nan 8.290 nan 0.000 0.520 186 F N 1.440 121.049 119.950 -0.568 0.000 2.598 186 F HA 0.925 5.452 4.527 0.000 0.000 0.327 186 F C -0.232 175.486 175.800 -0.136 0.000 1.057 186 F CA -1.326 56.537 58.000 -0.228 0.000 0.957 186 F CB 2.124 41.118 39.000 -0.009 0.000 1.278 186 F HN 0.784 nan 8.300 nan 0.000 0.484 187 A N 4.086 126.297 122.820 -1.015 0.000 2.386 187 A HA 0.624 4.944 4.320 0.000 0.000 0.311 187 A C -1.548 175.737 177.584 -0.499 0.000 1.068 187 A CA -0.889 50.599 52.037 -0.915 0.000 0.743 187 A CB 1.477 20.241 19.000 -0.393 0.000 1.258 187 A HN 1.080 nan 8.150 nan 0.000 0.429 188 L N 2.297 123.336 121.223 -0.307 0.000 2.380 188 L HA 0.649 4.989 4.340 0.000 0.000 0.273 188 L C 0.062 176.944 176.870 0.019 0.000 1.138 188 L CA 0.215 55.118 54.840 0.105 0.000 0.832 188 L CB 0.899 43.024 42.059 0.111 0.000 1.124 188 L HN 0.850 nan 8.230 nan 0.000 0.454 189 A N 6.482 129.322 122.820 0.035 0.000 2.412 189 A HA 0.441 4.761 4.320 0.000 0.000 0.334 189 A C 0.848 178.379 177.584 -0.088 0.000 1.419 189 A CA -0.614 51.386 52.037 -0.062 0.000 0.930 189 A CB 0.137 19.082 19.000 -0.093 0.000 1.149 189 A HN 0.883 nan 8.150 nan 0.000 0.515 190 R N 1.313 121.766 120.500 -0.078 0.000 2.313 190 R HA -0.007 4.333 4.340 0.000 0.000 0.199 190 R C 0.702 176.946 176.300 -0.094 0.000 0.958 190 R CA 0.779 56.843 56.100 -0.061 0.000 1.047 190 R CB -0.282 30.008 30.300 -0.018 0.000 0.955 190 R HN 0.898 nan 8.270 nan 0.000 0.481 191 T N -1.256 113.175 114.554 -0.206 0.000 2.870 191 T HA -0.132 4.218 4.350 0.000 0.000 0.311 191 T C 1.201 175.874 174.700 -0.045 0.000 1.052 191 T CA 0.393 62.342 62.100 -0.251 0.000 1.131 191 T CB 0.598 68.880 68.868 -0.977 0.000 1.082 191 T HN 0.028 nan 8.240 nan 0.000 0.511 192 T N 2.254 116.915 114.554 0.178 0.000 2.969 192 T HA -0.107 4.243 4.350 0.000 0.000 0.271 192 T C 1.234 176.098 174.700 0.273 0.000 1.127 192 T CA 1.794 64.010 62.100 0.194 0.000 1.102 192 T CB -0.717 68.251 68.868 0.167 0.000 0.855 192 T HN 0.860 nan 8.240 nan 0.000 0.536 193 Y N 0.494 120.799 120.300 0.010 0.000 2.509 193 Y HA 0.362 4.912 4.550 0.000 0.000 0.293 193 Y C 1.744 177.651 175.900 0.012 0.000 1.133 193 Y CA -0.567 57.539 58.100 0.010 0.000 1.283 193 Y CB -0.226 38.240 38.460 0.010 0.000 1.001 193 Y HN 0.329 nan 8.280 nan 0.000 0.555 194 G N 0.573 109.413 108.800 0.066 0.000 2.255 194 G HA2 -0.040 3.920 3.960 0.000 0.000 0.216 194 G HA3 -0.040 3.920 3.960 0.000 0.000 0.216 194 G C -0.944 173.928 174.900 -0.046 0.000 1.307 194 G CA -0.614 44.497 45.100 0.019 0.000 1.162 194 G HN 0.428 nan 8.290 nan 0.000 0.494 195 V N -0.443 119.458 119.914 -0.020 0.000 2.743 195 V HA 0.858 4.978 4.120 0.000 0.000 0.301 195 V C 0.686 176.760 176.094 -0.033 0.000 1.057 195 V CA 0.147 62.434 62.300 -0.023 0.000 1.006 195 V CB 0.910 32.736 31.823 0.005 0.000 1.024 195 V HN 2.038 nan 8.190 nan 0.000 0.473 196 L N 1.162 122.369 121.223 -0.027 0.000 2.315 196 L HA 0.598 4.938 4.340 0.000 0.000 0.261 196 L C 0.044 176.928 176.870 0.023 0.000 1.410 196 L CA -0.428 54.402 54.840 -0.017 0.000 0.758 196 L CB -0.579 41.433 42.059 -0.077 0.000 0.922 196 L HN 0.936 nan 8.230 nan 0.000 0.537 197 G N 0.814 109.675 108.800 0.103 0.000 2.664 197 G HA2 0.465 4.425 3.960 0.000 0.000 0.242 197 G HA3 0.465 4.425 3.960 0.000 0.000 0.242 197 G C 0.058 175.076 174.900 0.198 0.000 1.225 197 G CA 0.253 45.489 45.100 0.227 0.000 0.849 197 G HN 0.932 nan 8.290 nan 0.000 0.581 198 V N -1.526 118.522 119.914 0.224 0.000 3.046 198 V HA 0.958 5.078 4.120 0.000 0.000 0.316 198 V C -0.536 175.652 176.094 0.157 0.000 1.104 198 V CA -1.210 61.167 62.300 0.128 0.000 1.006 198 V CB 2.044 33.869 31.823 0.003 0.000 1.058 198 V HN 0.803 nan 8.190 nan 0.000 0.440 199 K N 1.722 122.188 120.400 0.110 0.000 2.527 199 K HA 0.899 5.219 4.320 0.000 0.000 0.260 199 K C -1.240 175.344 176.600 -0.026 0.000 0.937 199 K CA -0.251 56.055 56.287 0.032 0.000 0.826 199 K CB 2.412 35.049 32.500 0.229 0.000 1.359 199 K HN 1.339 nan 8.250 nan 0.000 0.434 200 A N 1.762 124.407 122.820 -0.291 0.000 2.566 200 A HA 0.666 4.986 4.320 0.000 0.000 0.297 200 A C -2.131 175.261 177.584 -0.321 0.000 1.059 200 A CA -0.731 51.233 52.037 -0.121 0.000 0.691 200 A CB 0.827 19.785 19.000 -0.071 0.000 1.282 200 A HN 0.556 nan 8.150 nan 0.000 0.401 201 Y N 1.248 121.601 120.300 0.089 0.000 2.338 201 Y HA 0.626 5.176 4.550 0.000 0.000 0.333 201 Y C -0.125 175.835 175.900 0.100 0.000 0.968 201 Y CA -1.155 57.014 58.100 0.115 0.000 1.123 201 Y CB 1.353 39.918 38.460 0.175 0.000 1.165 201 Y HN 0.539 nan 8.280 nan 0.000 0.452 202 I N 3.743 124.435 120.570 0.203 0.000 2.336 202 I HA 0.241 4.411 4.170 0.000 0.000 0.292 202 I C -0.561 175.682 176.117 0.210 0.000 0.991 202 I CA -0.745 60.652 61.300 0.161 0.000 1.227 202 I CB 0.931 38.976 38.000 0.075 0.000 1.366 202 I HN 0.423 nan 8.210 nan 0.000 0.466 203 F N 7.617 127.594 119.950 0.045 0.000 2.456 203 F HA 0.437 4.964 4.527 0.000 0.000 0.358 203 F C -0.256 175.551 175.800 0.012 0.000 1.095 203 F CA -0.672 57.342 58.000 0.024 0.000 1.216 203 F CB 0.635 39.644 39.000 0.014 0.000 1.125 203 F HN 0.217 nan 8.300 nan 0.000 0.549 204 L N 5.193 126.135 121.223 -0.468 0.000 2.372 204 L HA 0.729 5.069 4.340 0.000 0.000 0.273 204 L C 0.607 177.160 176.870 -0.529 0.000 0.989 204 L CA -0.760 53.863 54.840 -0.361 0.000 0.841 204 L CB 0.805 42.742 42.059 -0.203 0.000 1.225 204 L HN 0.840 nan 8.230 nan 0.000 0.414 205 G N 2.029 110.615 108.800 -0.356 0.000 2.627 205 G HA2 -0.322 3.638 3.960 0.000 0.000 0.400 205 G HA3 -0.322 3.638 3.960 0.000 0.000 0.400 205 G C 0.635 175.311 174.900 -0.374 0.000 1.334 205 G CA 1.462 46.404 45.100 -0.264 0.000 0.960 205 G HN 1.208 nan 8.290 nan 0.000 0.533 206 E N -3.992 116.083 120.200 -0.208 0.000 1.643 206 E HA -0.149 4.201 4.350 0.000 0.000 0.204 206 E C 0.980 177.543 176.600 -0.061 0.000 0.628 206 E CA 0.996 57.305 56.400 -0.152 0.000 1.308 206 E CB -1.269 28.340 29.700 -0.151 0.000 4.568 206 E HN 0.944 nan 8.360 nan 0.000 0.587 207 V N 0.000 119.893 119.914 -0.036 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 207 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556