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 1yl4_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 -0.032 0.000 0.946 2 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 3 N N 0.350 119.029 118.700 -0.036 0.000 3.315 3 N HA 0.026 4.766 4.740 0.000 0.000 0.320 3 N C -0.507 174.970 175.510 -0.055 0.000 1.131 3 N CA -0.822 52.201 53.050 -0.046 0.000 1.220 3 N CB -0.052 38.406 38.487 -0.049 0.000 3.132 3 N HN 0.677 nan 8.380 nan 0.000 1.288 4 K N 1.073 121.427 120.400 -0.076 0.000 5.292 4 K HA -0.195 4.125 4.320 0.000 0.000 0.616 4 K C -0.023 176.525 176.600 -0.086 0.000 2.155 4 K CA 0.856 57.080 56.287 -0.106 0.000 1.564 4 K CB -0.589 31.847 32.500 -0.106 0.000 1.855 4 K HN 0.432 nan 8.250 nan 0.000 0.268 5 I N 0.057 120.559 120.570 -0.114 0.000 3.079 5 I HA 0.156 4.326 4.170 0.000 0.000 0.295 5 I C 0.622 176.735 176.117 -0.006 0.000 1.094 5 I CA -0.334 60.928 61.300 -0.063 0.000 1.295 5 I CB 0.230 38.173 38.000 -0.095 0.000 1.443 5 I HN 0.431 nan 8.210 nan 0.000 0.607 6 H N 4.967 123.991 119.070 -0.076 0.000 2.848 6 H HA 0.288 4.844 4.556 0.000 0.000 0.317 6 H C -1.860 173.454 175.328 -0.024 0.000 1.046 6 H CA -1.720 54.264 56.048 -0.106 0.000 1.470 6 H CB 0.822 30.513 29.762 -0.118 0.000 1.483 6 H HN 0.441 nan 8.280 nan 0.000 0.548 7 P HA -0.256 nan 4.420 nan 0.000 0.214 7 P C 1.708 178.801 177.300 -0.345 0.000 1.169 7 P CA 1.449 64.359 63.100 -0.318 0.000 0.908 7 P CB 0.534 32.103 31.700 -0.218 0.000 0.791 8 I N -0.179 120.066 120.570 -0.542 0.000 2.142 8 I HA -0.183 3.987 4.170 0.000 0.000 0.240 8 I C 2.726 178.700 176.117 -0.237 0.000 1.078 8 I CA 1.902 63.035 61.300 -0.279 0.000 1.343 8 I CB -1.174 36.750 38.000 -0.126 0.000 1.046 8 I HN 0.010 nan 8.210 nan 0.000 0.405 9 G N 0.769 109.497 108.800 -0.121 0.000 2.556 9 G HA2 -0.359 3.601 3.960 0.000 0.000 0.220 9 G HA3 -0.359 3.601 3.960 0.000 0.000 0.220 9 G C 1.146 176.034 174.900 -0.020 0.000 1.156 9 G CA 0.718 45.801 45.100 -0.028 0.000 0.766 9 G HN 0.423 nan 8.290 nan 0.000 0.583 10 F N 0.420 120.290 119.950 -0.134 0.000 2.949 10 F HA 0.642 5.169 4.527 0.000 0.000 0.291 10 F C 1.412 177.161 175.800 -0.085 0.000 1.214 10 F CA -0.944 56.999 58.000 -0.095 0.000 1.381 10 F CB 0.021 38.970 39.000 -0.085 0.000 1.066 10 F HN 0.070 nan 8.300 nan 0.000 0.520 11 R N -0.628 119.633 120.500 -0.399 0.000 3.246 11 R HA 0.277 4.617 4.340 0.000 0.000 0.144 11 R C 1.319 177.471 176.300 -0.247 0.000 0.772 11 R CA 0.234 56.084 56.100 -0.416 0.000 1.364 11 R CB -0.160 29.947 30.300 -0.320 0.000 1.665 11 R HN 0.311 nan 8.270 nan 0.000 0.520 12 L N 1.138 122.206 121.223 -0.258 0.000 2.784 12 L HA 0.142 4.482 4.340 0.000 0.000 0.247 12 L C 1.452 178.331 176.870 0.014 0.000 1.162 12 L CA 0.962 55.684 54.840 -0.196 0.000 0.881 12 L CB -0.355 41.240 42.059 -0.774 0.000 1.032 12 L HN 0.370 nan 8.230 nan 0.000 0.446 13 G N -0.413 108.367 108.800 -0.034 0.000 2.880 13 G HA2 0.212 4.172 3.960 0.000 0.000 0.209 13 G HA3 0.212 4.172 3.960 0.000 0.000 0.209 13 G C 1.016 175.941 174.900 0.041 0.000 1.157 13 G CA 0.234 45.365 45.100 0.052 0.000 0.779 13 G HN 0.236 nan 8.290 nan 0.000 0.539 14 I N -1.134 119.434 120.570 -0.004 0.000 3.169 14 I HA 0.104 4.274 4.170 0.000 0.000 0.225 14 I C 0.371 176.475 176.117 -0.022 0.000 0.574 14 I CA -0.045 61.249 61.300 -0.009 0.000 2.747 14 I CB -0.534 37.438 38.000 -0.046 0.000 1.315 14 I HN -0.018 nan 8.210 nan 0.000 0.472 15 T N 1.692 116.208 114.554 -0.063 0.000 2.849 15 T HA 0.280 4.630 4.350 0.000 0.000 0.289 15 T C 0.289 174.948 174.700 -0.068 0.000 1.010 15 T CA 0.248 62.310 62.100 -0.063 0.000 1.161 15 T CB 0.343 69.160 68.868 -0.085 0.000 0.989 15 T HN 0.752 nan 8.240 nan 0.000 0.523 16 R N 1.647 122.127 120.500 -0.033 0.000 0.930 16 R HA -0.085 4.255 4.340 0.000 0.000 0.432 16 R C -1.813 174.493 176.300 0.010 0.000 1.364 16 R CA 0.860 56.943 56.100 -0.029 0.000 1.105 16 R CB -1.272 28.987 30.300 -0.068 0.000 3.282 16 R HN 1.005 nan 8.270 nan 0.000 0.518 17 D N 2.172 122.617 120.400 0.074 0.000 2.622 17 D HA 0.297 4.937 4.640 0.000 0.000 0.255 17 D C -0.685 175.817 176.300 0.337 0.000 1.246 17 D CA -0.225 53.933 54.000 0.262 0.000 0.795 17 D CB 0.286 41.411 40.800 0.541 0.000 1.369 17 D HN 0.423 nan 8.370 nan 0.000 0.425 18 W N 1.748 123.034 121.300 -0.023 0.000 2.595 18 W HA -0.099 4.561 4.660 0.000 0.000 0.362 18 W C 0.764 177.285 176.519 0.003 0.000 1.109 18 W CA 0.261 57.593 57.345 -0.020 0.000 1.150 18 W CB -0.233 29.188 29.460 -0.066 0.000 1.185 18 W HN 0.590 nan 8.180 nan 0.000 0.587 19 E N 2.480 122.816 120.200 0.228 0.000 2.023 19 E HA -0.139 4.211 4.350 0.000 0.000 0.196 19 E C 1.114 177.838 176.600 0.207 0.000 1.003 19 E CA 0.944 57.450 56.400 0.176 0.000 0.809 19 E CB -0.230 29.556 29.700 0.144 0.000 0.755 19 E HN 0.144 nan 8.360 nan 0.000 0.449 20 S N 0.083 115.918 115.700 0.225 0.000 2.576 20 S HA 0.296 4.766 4.470 0.000 0.000 0.276 20 S C -0.327 174.394 174.600 0.202 0.000 1.339 20 S CA -0.255 58.105 58.200 0.268 0.000 1.039 20 S CB 0.341 63.727 63.200 0.311 0.000 0.902 20 S HN 0.127 nan 8.310 nan 0.000 0.516 21 R N 2.287 122.919 120.500 0.220 0.000 2.561 21 R HA 0.574 4.914 4.340 0.000 0.000 0.266 21 R C -0.861 175.538 176.300 0.165 0.000 1.091 21 R CA -0.950 55.152 56.100 0.004 0.000 0.927 21 R CB 1.447 31.757 30.300 0.016 0.000 1.240 21 R HN 0.843 nan 8.270 nan 0.000 0.449 22 W N 0.698 121.960 121.300 -0.064 0.000 2.610 22 W HA 0.301 4.961 4.660 0.000 0.000 0.438 22 W C -1.939 174.576 176.519 -0.007 0.000 0.789 22 W CA -0.738 56.592 57.345 -0.025 0.000 1.360 22 W CB 0.584 30.050 29.460 0.011 0.000 1.365 22 W HN 0.628 nan 8.180 nan 0.000 0.641 23 Y N 1.210 121.704 120.300 0.323 0.000 2.380 23 Y HA 0.484 5.034 4.550 0.000 0.000 0.320 23 Y C -1.080 174.951 175.900 0.219 0.000 1.272 23 Y CA -0.254 57.873 58.100 0.044 0.000 1.165 23 Y CB 1.001 39.410 38.460 -0.084 0.000 1.319 23 Y HN 0.849 nan 8.280 nan 0.000 0.443 24 A N 3.106 126.266 122.820 0.567 0.000 2.556 24 A HA 0.816 5.136 4.320 0.000 0.000 0.294 24 A C -0.151 177.557 177.584 0.207 0.000 1.091 24 A CA -0.120 52.085 52.037 0.281 0.000 0.704 24 A CB 1.260 20.501 19.000 0.402 0.000 1.300 24 A HN 1.017 nan 8.150 nan 0.000 0.406 25 G N 0.411 109.277 108.800 0.109 0.000 2.467 25 G HA2 0.370 4.330 3.960 0.000 0.000 0.243 25 G HA3 0.370 4.330 3.960 0.000 0.000 0.243 25 G C 0.428 175.468 174.900 0.234 0.000 1.521 25 G CA 0.081 45.254 45.100 0.123 0.000 1.055 25 G HN 0.728 nan 8.290 nan 0.000 0.553 26 K N -0.059 120.449 120.400 0.180 0.000 3.206 26 K HA 0.152 4.472 4.320 0.000 0.000 0.284 26 K C 1.086 177.791 176.600 0.175 0.000 1.082 26 K CA -0.373 56.025 56.287 0.185 0.000 1.536 26 K CB -0.957 31.616 32.500 0.121 0.000 1.993 26 K HN 0.416 nan 8.250 nan 0.000 0.646 27 K N 1.924 122.396 120.400 0.121 0.000 3.966 27 K HA -0.277 4.043 4.320 0.000 0.000 0.269 27 K C 0.265 176.950 176.600 0.142 0.000 0.755 27 K CA 1.267 57.619 56.287 0.108 0.000 0.541 27 K CB -0.919 31.633 32.500 0.085 0.000 1.898 27 K HN 0.550 nan 8.250 nan 0.000 0.433 28 Q N -3.919 115.992 119.800 0.184 0.000 1.830 28 Q HA -0.131 4.209 4.340 0.000 0.000 0.149 28 Q C 1.463 177.651 176.000 0.313 0.000 0.679 28 Q CA 0.041 55.982 55.803 0.230 0.000 0.791 28 Q CB -0.905 27.951 28.738 0.197 0.000 1.115 28 Q HN 0.269 nan 8.270 nan 0.000 0.327 29 Y N 4.039 124.465 120.300 0.210 0.000 2.170 29 Y HA -0.460 4.090 4.550 0.000 0.000 0.274 29 Y C 2.211 178.271 175.900 0.266 0.000 1.253 29 Y CA 2.771 61.054 58.100 0.305 0.000 1.133 29 Y CB -0.077 38.518 38.460 0.226 0.000 0.941 29 Y HN 0.386 nan 8.280 nan 0.000 0.518 30 R N -0.490 120.092 120.500 0.138 0.000 2.082 30 R HA -0.227 4.113 4.340 0.000 0.000 0.228 30 R C 1.963 178.288 176.300 0.041 0.000 1.140 30 R CA 1.765 57.826 56.100 -0.064 0.000 0.920 30 R CB -1.423 28.760 30.300 -0.195 0.000 0.828 30 R HN 0.403 nan 8.270 nan 0.000 0.430 31 H N 1.099 120.232 119.070 0.106 0.000 2.390 31 H HA -0.097 4.459 4.556 0.000 0.000 0.298 31 H C 2.316 177.719 175.328 0.125 0.000 1.106 31 H CA 1.832 57.933 56.048 0.090 0.000 1.297 31 H CB -0.278 29.523 29.762 0.066 0.000 1.375 31 H HN 0.210 nan 8.280 nan 0.000 0.509 32 L N 0.225 121.636 121.223 0.314 0.000 1.941 32 L HA -0.267 4.073 4.340 0.000 0.000 0.224 32 L C 2.799 179.881 176.870 0.353 0.000 1.081 32 L CA 1.369 56.368 54.840 0.267 0.000 0.784 32 L CB -0.734 41.535 42.059 0.349 0.000 0.894 32 L HN 0.191 nan 8.230 nan 0.000 0.436 33 L N -0.464 121.082 121.223 0.538 0.000 2.129 33 L HA -0.279 4.061 4.340 0.000 0.000 0.212 33 L C 2.547 179.564 176.870 0.244 0.000 1.087 33 L CA 0.913 56.019 54.840 0.443 0.000 0.757 33 L CB -0.488 41.791 42.059 0.366 0.000 0.896 33 L HN 0.395 nan 8.230 nan 0.000 0.434 34 L N 0.123 121.456 121.223 0.184 0.000 1.997 34 L HA -0.337 4.003 4.340 0.000 0.000 0.216 34 L C 2.478 179.427 176.870 0.132 0.000 1.074 34 L CA 2.122 57.043 54.840 0.135 0.000 0.763 34 L CB -0.214 41.940 42.059 0.158 0.000 0.890 34 L HN 0.346 nan 8.230 nan 0.000 0.434 35 E N 0.032 120.315 120.200 0.139 0.000 2.013 35 E HA -0.335 4.015 4.350 0.000 0.000 0.202 35 E C 1.924 178.587 176.600 0.105 0.000 1.018 35 E CA 1.975 58.433 56.400 0.097 0.000 0.834 35 E CB -0.227 29.510 29.700 0.062 0.000 0.770 35 E HN 0.534 nan 8.360 nan 0.000 0.459 36 D N -0.488 120.002 120.400 0.149 0.000 2.242 36 D HA -0.231 4.409 4.640 0.000 0.000 0.190 36 D C 2.046 178.434 176.300 0.145 0.000 1.012 36 D CA 1.449 55.557 54.000 0.181 0.000 0.875 36 D CB -0.138 40.855 40.800 0.323 0.000 0.922 36 D HN 0.237 nan 8.370 nan 0.000 0.448 37 Q N -0.211 119.672 119.800 0.139 0.000 2.083 37 Q HA -0.045 4.295 4.340 0.000 0.000 0.198 37 Q C 2.257 178.305 176.000 0.079 0.000 0.969 37 Q CA 0.743 56.608 55.803 0.104 0.000 0.838 37 Q CB -0.317 28.477 28.738 0.093 0.000 0.900 37 Q HN 0.290 nan 8.270 nan 0.000 0.436 38 R N 0.774 121.318 120.500 0.074 0.000 2.119 38 R HA -0.121 4.219 4.340 0.000 0.000 0.246 38 R C 2.344 178.674 176.300 0.050 0.000 1.146 38 R CA 0.974 57.107 56.100 0.055 0.000 0.962 38 R CB -1.271 29.059 30.300 0.050 0.000 0.863 38 R HN 0.370 nan 8.270 nan 0.000 0.442 39 I N 0.688 121.293 120.570 0.059 0.000 2.032 39 I HA -0.326 3.844 4.170 0.000 0.000 0.231 39 I C 2.620 178.772 176.117 0.059 0.000 1.035 39 I CA 1.536 62.869 61.300 0.056 0.000 1.312 39 I CB -0.443 37.599 38.000 0.069 0.000 1.041 39 I HN 0.132 nan 8.210 nan 0.000 0.390 40 R N 0.708 121.253 120.500 0.074 0.000 2.117 40 R HA -0.168 4.172 4.340 0.000 0.000 0.243 40 R C 2.308 178.643 176.300 0.058 0.000 1.143 40 R CA 1.557 57.700 56.100 0.072 0.000 0.968 40 R CB -0.788 29.564 30.300 0.087 0.000 0.863 40 R HN 0.596 nan 8.270 nan 0.000 0.444 41 G N 1.015 109.846 108.800 0.053 0.000 2.464 41 G HA2 -0.215 3.745 3.960 0.000 0.000 0.214 41 G HA3 -0.215 3.745 3.960 0.000 0.000 0.214 41 G C 1.420 176.339 174.900 0.032 0.000 1.218 41 G CA 0.312 45.436 45.100 0.040 0.000 0.794 41 G HN 0.132 nan 8.290 nan 0.000 0.542 42 L N 0.037 121.279 121.223 0.031 0.000 2.131 42 L HA 0.005 4.345 4.340 0.000 0.000 0.210 42 L C 2.790 179.678 176.870 0.030 0.000 1.092 42 L CA 0.139 54.995 54.840 0.025 0.000 0.759 42 L CB -0.382 41.690 42.059 0.023 0.000 0.903 42 L HN 0.208 nan 8.230 nan 0.000 0.435 43 L N 0.027 121.271 121.223 0.036 0.000 1.915 43 L HA -0.296 4.044 4.340 0.000 0.000 0.225 43 L C 2.574 179.472 176.870 0.047 0.000 1.084 43 L CA 1.703 56.567 54.840 0.039 0.000 0.788 43 L CB -0.365 41.720 42.059 0.044 0.000 0.892 43 L HN 0.244 nan 8.230 nan 0.000 0.434 44 E N -0.368 119.863 120.200 0.053 0.000 2.164 44 E HA -0.332 4.018 4.350 0.000 0.000 0.206 44 E C 2.034 178.676 176.600 0.071 0.000 1.032 44 E CA 1.747 58.187 56.400 0.066 0.000 0.832 44 E CB -0.172 29.560 29.700 0.055 0.000 0.742 44 E HN 0.397 nan 8.360 nan 0.000 0.460 45 K N 0.551 120.974 120.400 0.038 0.000 1.975 45 K HA -0.211 4.109 4.320 0.000 0.000 0.225 45 K C 2.151 178.784 176.600 0.056 0.000 1.050 45 K CA 1.384 57.684 56.287 0.021 0.000 0.992 45 K CB -0.218 32.289 32.500 0.011 0.000 0.738 45 K HN 0.017 nan 8.250 nan 0.000 0.446 46 E N 0.393 120.623 120.200 0.050 0.000 2.268 46 E HA -0.095 4.255 4.350 0.000 0.000 0.195 46 E C 0.795 177.438 176.600 0.071 0.000 0.995 46 E CA 0.696 57.130 56.400 0.055 0.000 0.836 46 E CB 0.183 29.904 29.700 0.035 0.000 0.763 46 E HN 0.166 nan 8.360 nan 0.000 0.491 47 L N 0.828 122.097 121.223 0.078 0.000 3.108 47 L HA 0.084 4.424 4.340 0.000 0.000 0.251 47 L C 0.858 177.791 176.870 0.104 0.000 1.315 47 L CA -0.115 54.765 54.840 0.067 0.000 1.048 47 L CB -1.181 40.901 42.059 0.040 0.000 1.432 47 L HN 0.080 nan 8.230 nan 0.000 0.543 48 Y N 0.411 120.706 120.300 -0.008 0.000 2.544 48 Y HA -0.074 4.476 4.550 0.000 0.000 0.286 48 Y C 2.343 178.234 175.900 -0.015 0.000 1.141 48 Y CA 0.980 59.072 58.100 -0.014 0.000 1.299 48 Y CB 0.378 38.830 38.460 -0.015 0.000 1.030 48 Y HN 0.287 nan 8.280 nan 0.000 0.543 49 S N 0.666 116.313 115.700 -0.088 0.000 2.338 49 S HA -0.149 4.321 4.470 0.000 0.000 0.218 49 S C 2.349 176.868 174.600 -0.136 0.000 1.032 49 S CA 1.347 59.450 58.200 -0.161 0.000 0.999 49 S CB -0.980 62.181 63.200 -0.065 0.000 0.905 49 S HN 0.571 nan 8.310 nan 0.000 0.439 50 A N 0.420 123.198 122.820 -0.070 0.000 2.139 50 A HA 0.248 4.568 4.320 0.000 0.000 0.221 50 A C 1.773 179.315 177.584 -0.071 0.000 1.159 50 A CA 1.395 53.398 52.037 -0.056 0.000 0.662 50 A CB -1.732 17.250 19.000 -0.030 0.000 0.796 50 A HN 1.757 nan 8.150 nan 0.000 0.463 51 G N -0.281 108.459 108.800 -0.100 0.000 2.298 51 G HA2 -0.259 3.701 3.960 0.000 0.000 0.287 51 G HA3 -0.259 3.701 3.960 0.000 0.000 0.287 51 G C 0.406 175.283 174.900 -0.039 0.000 1.075 51 G CA 0.347 45.384 45.100 -0.105 0.000 0.960 51 G HN 1.362 nan 8.290 nan 0.000 0.502 52 L N -2.612 118.607 121.223 -0.006 0.000 3.528 52 L HA 0.092 4.432 4.340 0.000 0.000 0.200 52 L C 2.020 178.900 176.870 0.016 0.000 2.040 52 L CA 1.964 56.814 54.840 0.017 0.000 1.643 52 L CB -1.030 41.054 42.059 0.041 0.000 1.838 52 L HN 1.902 nan 8.230 nan 0.000 0.536 53 A N -1.379 121.457 122.820 0.027 0.000 3.568 53 A HA 0.131 4.451 4.320 0.000 0.000 0.179 53 A C 0.605 178.212 177.584 0.037 0.000 1.298 53 A CA 0.362 52.407 52.037 0.014 0.000 1.176 53 A CB -0.578 18.427 19.000 0.009 0.000 0.817 53 A HN 0.772 nan 8.150 nan 0.000 0.393 54 R N 0.152 120.703 120.500 0.085 0.000 2.795 54 R HA 0.647 4.987 4.340 0.000 0.000 0.275 54 R C -1.932 174.496 176.300 0.213 0.000 0.981 54 R CA -0.074 56.097 56.100 0.117 0.000 0.917 54 R CB 2.248 32.589 30.300 0.068 0.000 1.202 54 R HN 0.522 nan 8.270 nan 0.000 0.469 55 V N 2.366 122.397 119.914 0.195 0.000 2.407 55 V HA 0.248 4.368 4.120 0.000 0.000 0.291 55 V C -0.900 175.335 176.094 0.236 0.000 1.018 55 V CA -0.844 61.577 62.300 0.203 0.000 0.842 55 V CB 1.511 33.414 31.823 0.134 0.000 0.996 55 V HN 0.711 nan 8.190 nan 0.000 0.426 56 D N 4.537 125.119 120.400 0.303 0.000 2.396 56 D HA 0.574 5.214 4.640 0.000 0.000 0.225 56 D C -0.585 175.833 176.300 0.196 0.000 1.121 56 D CA 0.055 54.228 54.000 0.288 0.000 0.853 56 D CB 0.713 41.806 40.800 0.488 0.000 1.043 56 D HN 0.484 nan 8.370 nan 0.000 0.500 57 I N 2.952 123.644 120.570 0.202 0.000 2.418 57 I HA 0.344 4.514 4.170 0.000 0.000 0.287 57 I C 0.437 176.706 176.117 0.254 0.000 1.008 57 I CA -0.663 60.752 61.300 0.191 0.000 1.104 57 I CB 1.664 39.784 38.000 0.199 0.000 1.264 57 I HN 0.220 nan 8.210 nan 0.000 0.438 58 E N 5.321 125.629 120.200 0.181 0.000 2.450 58 E HA 0.800 5.150 4.350 0.000 0.000 0.248 58 E C -0.631 176.003 176.600 0.057 0.000 0.930 58 E CA -1.051 55.475 56.400 0.209 0.000 0.854 58 E CB 2.688 32.477 29.700 0.148 0.000 1.355 58 E HN 0.433 nan 8.360 nan 0.000 0.402 59 R N -1.869 118.669 120.500 0.064 0.000 3.221 59 R HA 0.431 4.771 4.340 0.000 0.000 0.274 59 R C -1.864 174.449 176.300 0.021 0.000 0.909 59 R CA 0.534 56.599 56.100 -0.057 0.000 0.803 59 R CB 0.384 30.491 30.300 -0.323 0.000 1.513 59 R HN 0.570 nan 8.270 nan 0.000 0.491 60 A N -0.522 122.276 122.820 -0.037 0.000 2.397 60 A HA 0.440 4.760 4.320 0.000 0.000 0.221 60 A C -0.759 176.806 177.584 -0.031 0.000 2.888 60 A CA 0.449 52.487 52.037 0.002 0.000 1.593 60 A CB -0.566 18.452 19.000 0.031 0.000 0.163 60 A HN 1.498 nan 8.150 nan 0.000 0.568 61 A N 0.263 123.047 122.820 -0.060 0.000 2.249 61 A HA 0.479 4.799 4.320 0.000 0.000 0.238 61 A C -0.064 177.482 177.584 -0.063 0.000 1.638 61 A CA 0.699 52.704 52.037 -0.053 0.000 1.716 61 A CB -0.471 18.508 19.000 -0.034 0.000 0.959 61 A HN 1.122 nan 8.150 nan 0.000 0.901 62 D N 0.343 120.690 120.400 -0.088 0.000 2.735 62 D HA -0.161 4.479 4.640 0.000 0.000 0.235 62 D C 0.268 176.524 176.300 -0.072 0.000 1.175 62 D CA 1.627 55.576 54.000 -0.084 0.000 0.683 62 D CB -0.434 40.331 40.800 -0.060 0.000 1.008 62 D HN 0.650 nan 8.370 nan 0.000 0.416 63 N N -0.607 118.042 118.700 -0.085 0.000 1.938 63 N HA -0.017 4.723 4.740 0.000 0.000 0.225 63 N C -0.398 175.075 175.510 -0.062 0.000 1.400 63 N CA 0.352 53.365 53.050 -0.061 0.000 0.772 63 N CB 0.928 39.389 38.487 -0.043 0.000 1.124 63 N HN 0.085 nan 8.380 nan 0.000 0.513 64 V N 2.111 121.967 119.914 -0.097 0.000 4.492 64 V HA -0.289 3.831 4.120 0.000 0.000 0.478 64 V C 1.798 177.874 176.094 -0.029 0.000 0.803 64 V CA 0.800 63.048 62.300 -0.087 0.000 1.847 64 V CB -1.576 30.196 31.823 -0.086 0.000 2.145 64 V HN 0.396 nan 8.190 nan 0.000 0.499 65 A N 4.660 127.480 122.820 0.001 0.000 2.037 65 A HA 0.330 4.650 4.320 0.000 0.000 0.200 65 A C 1.119 178.718 177.584 0.026 0.000 1.230 65 A CA 1.509 53.562 52.037 0.026 0.000 0.695 65 A CB -0.253 18.783 19.000 0.060 0.000 0.883 65 A HN 2.272 nan 8.150 nan 0.000 0.502 66 V N -0.698 119.246 119.914 0.049 0.000 3.327 66 V HA -0.108 4.012 4.120 0.000 0.000 0.455 66 V C -0.442 175.647 176.094 -0.009 0.000 0.681 66 V CA 0.703 63.023 62.300 0.033 0.000 1.970 66 V CB -2.319 29.516 31.823 0.020 0.000 2.431 66 V HN 0.887 nan 8.190 nan 0.000 0.494 67 T N 5.219 119.752 114.554 -0.036 0.000 2.930 67 T HA 0.565 4.915 4.350 0.000 0.000 0.313 67 T C -0.124 174.323 174.700 -0.421 0.000 1.019 67 T CA -0.419 61.569 62.100 -0.187 0.000 1.004 67 T CB 1.702 70.487 68.868 -0.139 0.000 0.987 67 T HN 0.524 nan 8.240 nan 0.000 0.456 68 V N 5.095 124.798 119.914 -0.351 0.000 2.644 68 V HA 0.422 4.542 4.120 0.000 0.000 0.295 68 V C -0.012 175.785 176.094 -0.496 0.000 1.053 68 V CA -0.787 61.349 62.300 -0.275 0.000 0.987 68 V CB 1.112 32.889 31.823 -0.076 0.000 1.006 68 V HN 0.790 nan 8.190 nan 0.000 0.472 69 H N 2.739 121.820 119.070 0.019 0.000 2.469 69 H HA 0.809 5.365 4.556 0.000 0.000 0.342 69 H C -0.875 174.455 175.328 0.002 0.000 1.115 69 H CA -0.463 55.591 56.048 0.010 0.000 1.204 69 H CB 2.161 31.930 29.762 0.012 0.000 1.492 69 H HN 0.410 nan 8.280 nan 0.000 0.499 70 V N 0.177 120.133 119.914 0.071 0.000 3.253 70 V HA 0.290 4.410 4.120 0.000 0.000 0.300 70 V C 0.449 176.554 176.094 0.018 0.000 1.398 70 V CA -0.601 61.718 62.300 0.032 0.000 1.067 70 V CB 1.782 33.606 31.823 0.003 0.000 1.102 70 V HN 0.853 nan 8.190 nan 0.000 0.455 71 A N 0.297 123.116 122.820 -0.001 0.000 2.275 71 A HA 0.347 4.667 4.320 0.000 0.000 0.212 71 A C 0.603 178.179 177.584 -0.014 0.000 1.201 71 A CA 0.494 52.527 52.037 -0.006 0.000 0.843 71 A CB -0.066 18.925 19.000 -0.015 0.000 0.873 71 A HN 0.627 nan 8.150 nan 0.000 0.492 72 K N 0.332 120.720 120.400 -0.019 0.000 2.579 72 K HA 0.294 4.614 4.320 0.000 0.000 0.250 72 K C -2.449 174.137 176.600 -0.023 0.000 0.952 72 K CA -1.576 54.697 56.287 -0.025 0.000 0.857 72 K CB 2.810 35.288 32.500 -0.037 0.000 1.123 72 K HN 0.048 nan 8.250 nan 0.000 0.433 73 P HA -0.007 nan 4.420 nan 0.000 0.210 73 P C 1.290 178.578 177.300 -0.019 0.000 1.112 73 P CA 0.511 63.599 63.100 -0.020 0.000 0.927 73 P CB 0.390 32.080 31.700 -0.017 0.000 0.796 74 G N 1.643 110.433 108.800 -0.017 0.000 2.766 74 G HA2 -0.304 3.656 3.960 0.000 0.000 0.222 74 G HA3 -0.304 3.656 3.960 0.000 0.000 0.222 74 G C 1.594 176.484 174.900 -0.016 0.000 1.225 74 G CA 1.815 46.906 45.100 -0.015 0.000 0.784 74 G HN 0.204 nan 8.290 nan 0.000 0.631 75 V N 0.809 120.712 119.914 -0.018 0.000 3.440 75 V HA -0.049 4.072 4.120 0.000 0.000 0.274 75 V C 2.348 178.432 176.094 -0.016 0.000 1.207 75 V CA 1.109 63.398 62.300 -0.018 0.000 1.183 75 V CB -0.016 31.792 31.823 -0.024 0.000 0.837 75 V HN 0.289 nan 8.190 nan 0.000 0.532 76 V N -1.327 118.577 119.914 -0.017 0.000 2.922 76 V HA 0.071 4.191 4.120 0.000 0.000 0.242 76 V C 2.024 178.110 176.094 -0.015 0.000 1.094 76 V CA 0.531 62.821 62.300 -0.017 0.000 1.106 76 V CB 0.223 32.032 31.823 -0.022 0.000 0.799 76 V HN 0.341 nan 8.190 nan 0.000 0.474 77 I N 0.540 121.101 120.570 -0.015 0.000 2.233 77 I HA 0.224 4.394 4.170 0.000 0.000 0.243 77 I C 1.160 177.272 176.117 -0.010 0.000 1.093 77 I CA 2.072 63.365 61.300 -0.013 0.000 1.380 77 I CB -0.826 37.167 38.000 -0.012 0.000 1.067 77 I HN 0.497 nan 8.210 nan 0.000 0.413 78 G N 0.989 109.784 108.800 -0.009 0.000 2.525 78 G HA2 -0.123 3.837 3.960 0.000 0.000 0.685 78 G HA3 -0.123 3.837 3.960 0.000 0.000 0.685 78 G C 0.185 175.081 174.900 -0.007 0.000 1.285 78 G CA -0.455 44.641 45.100 -0.007 0.000 0.849 78 G HN 0.411 nan 8.290 nan 0.000 0.653 79 R N 0.777 121.273 120.500 -0.006 0.000 4.647 79 R HA 0.327 4.667 4.340 0.000 0.000 0.160 79 R C 1.420 177.717 176.300 -0.005 0.000 2.111 79 R CA 1.098 57.194 56.100 -0.006 0.000 1.600 79 R CB -0.801 29.496 30.300 -0.004 0.000 1.317 79 R HN 2.391 nan 8.270 nan 0.000 0.797 80 G N -0.964 107.832 108.800 -0.006 0.000 2.699 80 G HA2 -0.144 3.816 3.960 0.000 0.000 0.198 80 G HA3 -0.144 3.816 3.960 0.000 0.000 0.198 80 G C 0.609 175.505 174.900 -0.006 0.000 1.033 80 G CA -0.343 44.754 45.100 -0.005 0.000 0.728 80 G HN 0.941 nan 8.290 nan 0.000 0.484 81 G N 0.371 109.167 108.800 -0.006 0.000 4.254 81 G HA2 0.294 4.254 3.960 0.000 0.000 0.221 81 G HA3 0.294 4.254 3.960 0.000 0.000 0.221 81 G C 0.620 175.517 174.900 -0.006 0.000 0.838 81 G CA 1.108 46.205 45.100 -0.006 0.000 1.093 81 G HN 1.101 nan 8.290 nan 0.000 0.761 82 E N 0.941 121.138 120.200 -0.005 0.000 2.005 82 E HA -0.132 4.218 4.350 0.000 0.000 0.198 82 E C 2.087 178.684 176.600 -0.004 0.000 1.010 82 E CA 1.324 57.722 56.400 -0.004 0.000 0.825 82 E CB -0.164 29.535 29.700 -0.003 0.000 0.769 82 E HN 0.256 nan 8.360 nan 0.000 0.456 83 R N 0.891 121.388 120.500 -0.004 0.000 2.474 83 R HA -0.257 4.083 4.340 0.000 0.000 0.204 83 R C 2.319 178.616 176.300 -0.005 0.000 1.005 83 R CA 2.179 58.276 56.100 -0.004 0.000 0.764 83 R CB -1.377 28.920 30.300 -0.006 0.000 0.800 83 R HN 0.532 nan 8.270 nan 0.000 0.419 84 I N -0.111 120.455 120.570 -0.007 0.000 2.545 84 I HA -0.413 3.757 4.170 0.000 0.000 0.266 84 I C 2.053 178.166 176.117 -0.007 0.000 1.139 84 I CA 1.883 63.177 61.300 -0.009 0.000 1.434 84 I CB -0.110 37.883 38.000 -0.012 0.000 1.115 84 I HN 0.315 nan 8.210 nan 0.000 0.459 85 R N 0.058 120.555 120.500 -0.005 0.000 2.074 85 R HA 0.034 4.374 4.340 0.000 0.000 0.218 85 R C 1.820 178.118 176.300 -0.003 0.000 1.137 85 R CA 1.837 57.934 56.100 -0.004 0.000 0.998 85 R CB -0.851 29.447 30.300 -0.004 0.000 0.895 85 R HN 0.230 nan 8.270 nan 0.000 0.442 86 V N 1.785 121.699 119.914 -0.001 0.000 3.141 86 V HA -0.086 4.034 4.120 0.000 0.000 0.265 86 V C 1.915 178.009 176.094 0.001 0.000 1.126 86 V CA 1.077 63.377 62.300 0.000 0.000 1.141 86 V CB -0.418 31.406 31.823 0.002 0.000 0.743 86 V HN 0.210 nan 8.190 nan 0.000 0.492 87 L N -0.563 120.660 121.223 0.000 0.000 1.995 87 L HA -0.048 4.292 4.340 0.000 0.000 0.206 87 L C 2.573 179.443 176.870 -0.001 0.000 1.098 87 L CA 1.478 56.319 54.840 0.001 0.000 0.762 87 L CB -0.867 41.191 42.059 -0.001 0.000 0.900 87 L HN 0.053 nan 8.230 nan 0.000 0.441 88 R N 0.114 120.612 120.500 -0.004 0.000 2.154 88 R HA -0.246 4.094 4.340 0.000 0.000 0.248 88 R C 2.213 178.510 176.300 -0.005 0.000 1.155 88 R CA 1.924 58.021 56.100 -0.005 0.000 0.979 88 R CB -0.149 30.146 30.300 -0.007 0.000 0.869 88 R HN 0.442 nan 8.270 nan 0.000 0.452 89 E N 0.202 120.400 120.200 -0.004 0.000 1.998 89 E HA -0.217 4.133 4.350 0.000 0.000 0.195 89 E C 1.602 178.200 176.600 -0.002 0.000 0.994 89 E CA 1.005 57.403 56.400 -0.004 0.000 0.835 89 E CB -0.082 29.616 29.700 -0.003 0.000 0.786 89 E HN 0.205 nan 8.360 nan 0.000 0.467 90 E N 1.154 121.354 120.200 -0.000 0.000 2.200 90 E HA -0.282 4.068 4.350 0.000 0.000 0.211 90 E C 2.199 178.800 176.600 0.001 0.000 1.048 90 E CA 1.334 57.734 56.400 0.001 0.000 0.851 90 E CB -0.747 28.956 29.700 0.004 0.000 0.747 90 E HN 0.457 nan 8.360 nan 0.000 0.462 91 L N 0.487 121.710 121.223 0.000 0.000 2.017 91 L HA -0.362 3.978 4.340 0.000 0.000 0.234 91 L C 2.350 179.217 176.870 -0.004 0.000 1.097 91 L CA 2.853 57.693 54.840 -0.001 0.000 0.816 91 L CB -0.599 41.458 42.059 -0.003 0.000 0.914 91 L HN 0.172 nan 8.230 nan 0.000 0.444 92 A N -0.483 122.332 122.820 -0.008 0.000 1.997 92 A HA -0.260 4.060 4.320 0.000 0.000 0.221 92 A C 2.107 179.685 177.584 -0.010 0.000 1.172 92 A CA 2.109 54.139 52.037 -0.011 0.000 0.645 92 A CB -0.624 18.369 19.000 -0.012 0.000 0.813 92 A HN 0.587 nan 8.150 nan 0.000 0.454 93 K N -0.810 119.587 120.400 -0.006 0.000 2.360 93 K HA -0.051 4.269 4.320 0.000 0.000 0.201 93 K C 1.514 178.112 176.600 -0.004 0.000 1.046 93 K CA 1.057 57.341 56.287 -0.005 0.000 0.940 93 K CB -0.391 32.108 32.500 -0.002 0.000 0.748 93 K HN 0.651 nan 8.250 nan 0.000 0.465 94 L N 0.366 121.588 121.223 -0.002 0.000 2.693 94 L HA 0.071 4.411 4.340 0.000 0.000 0.235 94 L C -0.266 176.603 176.870 -0.003 0.000 1.127 94 L CA 0.218 55.059 54.840 0.002 0.000 0.914 94 L CB 0.576 42.641 42.059 0.009 0.000 1.193 94 L HN 0.130 nan 8.230 nan 0.000 0.502 95 T N -4.408 110.140 114.554 -0.011 0.000 3.802 95 T HA 0.197 4.547 4.350 0.000 0.000 0.397 95 T C 0.366 175.052 174.700 -0.023 0.000 1.404 95 T CA -0.139 61.948 62.100 -0.020 0.000 1.151 95 T CB 0.473 69.327 68.868 -0.024 0.000 1.329 95 T HN -0.019 nan 8.240 nan 0.000 0.474 96 G N 2.241 111.025 108.800 -0.027 0.000 3.295 96 G HA2 0.174 4.134 3.960 0.000 0.000 0.231 96 G HA3 0.174 4.134 3.960 0.000 0.000 0.231 96 G C 1.007 175.888 174.900 -0.031 0.000 1.277 96 G CA -0.352 44.733 45.100 -0.026 0.000 1.013 96 G HN 0.677 nan 8.290 nan 0.000 0.509 97 K N 1.113 121.492 120.400 -0.035 0.000 2.323 97 K HA 0.008 4.328 4.320 0.000 0.000 0.197 97 K C 1.089 177.666 176.600 -0.039 0.000 1.043 97 K CA 0.085 56.346 56.287 -0.044 0.000 0.997 97 K CB -0.288 32.176 32.500 -0.060 0.000 0.807 97 K HN 0.571 nan 8.250 nan 0.000 0.497 98 N N 1.252 119.934 118.700 -0.029 0.000 4.212 98 N HA -0.226 4.514 4.740 0.000 0.000 0.326 98 N C -0.394 175.100 175.510 -0.026 0.000 1.735 98 N CA 1.180 54.216 53.050 -0.024 0.000 3.154 98 N CB -0.565 37.909 38.487 -0.021 0.000 0.276 98 N HN 0.008 nan 8.380 nan 0.000 0.915 99 V N -3.453 116.449 119.914 -0.020 0.000 3.242 99 V HA 0.896 5.016 4.120 0.000 0.000 0.298 99 V C -0.135 175.951 176.094 -0.014 0.000 1.352 99 V CA -0.555 61.733 62.300 -0.020 0.000 1.052 99 V CB 1.301 33.111 31.823 -0.021 0.000 1.101 99 V HN 1.443 nan 8.190 nan 0.000 0.446 100 A N 2.171 124.984 122.820 -0.012 0.000 2.409 100 A HA 0.657 4.977 4.320 0.000 0.000 0.267 100 A C -0.126 177.452 177.584 -0.011 0.000 1.127 100 A CA -0.297 51.733 52.037 -0.010 0.000 0.795 100 A CB 0.193 19.188 19.000 -0.008 0.000 1.061 100 A HN 1.486 nan 8.150 nan 0.000 0.502 101 L N 4.352 125.567 121.223 -0.013 0.000 2.401 101 L HA 0.170 4.510 4.340 0.000 0.000 0.283 101 L C -0.665 176.190 176.870 -0.025 0.000 1.151 101 L CA -0.310 54.519 54.840 -0.018 0.000 0.942 101 L CB -0.303 41.747 42.059 -0.015 0.000 1.283 101 L HN 0.646 nan 8.230 nan 0.000 0.442 102 N N 4.420 123.100 118.700 -0.034 0.000 2.424 102 N HA 0.361 5.101 4.740 0.000 0.000 0.271 102 N C -0.828 174.630 175.510 -0.087 0.000 0.985 102 N CA -0.374 52.649 53.050 -0.046 0.000 0.921 102 N CB 2.232 40.700 38.487 -0.031 0.000 1.149 102 N HN 0.172 nan 8.380 nan 0.000 0.492 103 V N 1.560 121.425 119.914 -0.081 0.000 2.667 103 V HA 0.434 4.554 4.120 0.000 0.000 0.308 103 V C -0.015 176.017 176.094 -0.103 0.000 1.048 103 V CA -0.774 61.461 62.300 -0.108 0.000 0.928 103 V CB 2.039 33.823 31.823 -0.065 0.000 1.004 103 V HN 0.506 nan 8.190 nan 0.000 0.444 104 Q N 1.693 121.411 119.800 -0.136 0.000 2.290 104 Q HA 0.343 4.683 4.340 0.000 0.000 0.269 104 Q C -0.867 175.141 176.000 0.013 0.000 1.016 104 Q CA -0.416 55.362 55.803 -0.042 0.000 0.754 104 Q CB 2.748 31.502 28.738 0.025 0.000 1.247 104 Q HN 0.786 nan 8.270 nan 0.000 0.451 105 E N 2.351 122.560 120.200 0.015 0.000 2.220 105 E HA 0.113 4.463 4.350 0.000 0.000 0.272 105 E C -0.523 176.096 176.600 0.032 0.000 1.099 105 E CA -0.266 56.144 56.400 0.016 0.000 0.907 105 E CB 0.762 30.464 29.700 0.005 0.000 1.022 105 E HN 0.309 nan 8.360 nan 0.000 0.428 106 V N 5.482 125.417 119.914 0.035 0.000 2.617 106 V HA -0.169 3.951 4.120 0.000 0.000 0.304 106 V C 1.220 177.322 176.094 0.013 0.000 1.040 106 V CA 0.288 62.607 62.300 0.032 0.000 1.149 106 V CB 0.866 32.704 31.823 0.024 0.000 0.914 106 V HN 0.836 nan 8.190 nan 0.000 0.487 107 Q N 3.168 122.974 119.800 0.010 0.000 2.118 107 Q HA -0.185 4.155 4.340 0.000 0.000 0.211 107 Q C 0.750 176.748 176.000 -0.004 0.000 0.998 107 Q CA 2.186 57.990 55.803 0.001 0.000 0.872 107 Q CB -0.209 28.527 28.738 -0.004 0.000 0.925 107 Q HN 0.827 nan 8.270 nan 0.000 0.414 108 N N -2.036 116.660 118.700 -0.007 0.000 4.190 108 N HA 0.056 4.796 4.740 0.000 0.000 0.184 108 N C -2.862 172.639 175.510 -0.015 0.000 1.230 108 N CA -0.695 52.349 53.050 -0.010 0.000 0.927 108 N CB 1.035 39.516 38.487 -0.010 0.000 1.653 108 N HN -0.193 nan 8.380 nan 0.000 0.832 109 P HA -0.017 nan 4.420 nan 0.000 0.316 109 P C -0.199 177.086 177.300 -0.026 0.000 1.508 109 P CA 0.666 63.752 63.100 -0.024 0.000 0.741 109 P CB 0.099 31.783 31.700 -0.026 0.000 1.593 110 N N -0.718 117.970 118.700 -0.021 0.000 2.407 110 N HA 0.109 4.849 4.740 0.000 0.000 0.182 110 N C 1.677 177.176 175.510 -0.019 0.000 1.079 110 N CA 0.303 53.342 53.050 -0.018 0.000 0.882 110 N CB -0.146 38.333 38.487 -0.013 0.000 1.106 110 N HN 0.122 nan 8.380 nan 0.000 0.461 111 L N -0.616 120.595 121.223 -0.021 0.000 2.162 111 L HA 0.212 4.552 4.340 0.000 0.000 0.205 111 L C 0.398 177.249 176.870 -0.033 0.000 1.086 111 L CA 0.314 55.140 54.840 -0.022 0.000 0.778 111 L CB -0.547 41.497 42.059 -0.025 0.000 0.928 111 L HN -0.116 nan 8.230 nan 0.000 0.446 112 S N 1.094 116.771 115.700 -0.038 0.000 2.670 112 S HA 0.129 4.599 4.470 0.000 0.000 0.308 112 S C 1.160 175.715 174.600 -0.076 0.000 1.232 112 S CA 0.218 58.385 58.200 -0.054 0.000 1.126 112 S CB 1.191 64.362 63.200 -0.048 0.000 0.897 112 S HN 0.357 nan 8.310 nan 0.000 0.508 113 A N 7.599 130.357 122.820 -0.103 0.000 1.840 113 A HA 0.087 4.407 4.320 0.000 0.000 0.214 113 A C -0.307 177.155 177.584 -0.204 0.000 1.198 113 A CA 0.797 52.744 52.037 -0.150 0.000 0.608 113 A CB -1.674 17.210 19.000 -0.193 0.000 0.839 113 A HN 0.550 nan 8.150 nan 0.000 0.443 114 P HA -0.202 nan 4.420 nan 0.000 0.218 114 P C 1.452 178.645 177.300 -0.178 0.000 1.154 114 P CA 1.184 64.136 63.100 -0.246 0.000 0.872 114 P CB -0.161 31.431 31.700 -0.181 0.000 0.790 115 L N -1.187 119.960 121.223 -0.125 0.000 1.937 115 L HA -0.162 4.178 4.340 0.000 0.000 0.213 115 L C 2.354 179.169 176.870 -0.093 0.000 1.077 115 L CA 1.541 56.325 54.840 -0.094 0.000 0.758 115 L CB -1.605 40.414 42.059 -0.065 0.000 0.888 115 L HN -0.172 nan 8.230 nan 0.000 0.433 116 V N 0.460 120.326 119.914 -0.079 0.000 2.511 116 V HA -0.372 3.748 4.120 0.000 0.000 0.257 116 V C 2.658 178.708 176.094 -0.073 0.000 1.088 116 V CA 1.803 64.067 62.300 -0.061 0.000 1.098 116 V CB -1.457 30.337 31.823 -0.048 0.000 0.674 116 V HN 0.540 nan 8.190 nan 0.000 0.470 117 A N -0.346 122.407 122.820 -0.111 0.000 1.824 117 A HA -0.285 4.035 4.320 0.000 0.000 0.215 117 A C 2.165 179.666 177.584 -0.138 0.000 1.209 117 A CA 1.954 53.908 52.037 -0.139 0.000 0.614 117 A CB -0.725 18.146 19.000 -0.216 0.000 0.852 117 A HN 0.556 nan 8.150 nan 0.000 0.447 118 Q N -0.905 118.802 119.800 -0.156 0.000 2.250 118 Q HA -0.349 3.991 4.340 0.000 0.000 0.215 118 Q C 2.175 178.129 176.000 -0.078 0.000 1.002 118 Q CA 2.164 57.895 55.803 -0.120 0.000 0.910 118 Q CB -0.367 28.320 28.738 -0.085 0.000 0.939 118 Q HN 0.601 nan 8.270 nan 0.000 0.416 119 R N 0.703 121.164 120.500 -0.064 0.000 2.187 119 R HA -0.156 4.184 4.340 0.000 0.000 0.215 119 R C 2.103 178.392 176.300 -0.020 0.000 1.106 119 R CA 2.057 58.138 56.100 -0.031 0.000 0.869 119 R CB -1.039 29.248 30.300 -0.022 0.000 0.789 119 R HN 0.083 nan 8.270 nan 0.000 0.447 120 V N 1.402 121.308 119.914 -0.014 0.000 2.428 120 V HA -0.336 3.784 4.120 0.000 0.000 0.255 120 V C 2.383 178.455 176.094 -0.036 0.000 1.080 120 V CA 2.144 64.445 62.300 0.001 0.000 1.083 120 V CB -1.459 30.365 31.823 0.002 0.000 0.665 120 V HN 0.644 nan 8.190 nan 0.000 0.461 121 A N 0.009 122.790 122.820 -0.064 0.000 1.824 121 A HA -0.248 4.072 4.320 0.000 0.000 0.215 121 A C 2.150 179.676 177.584 -0.096 0.000 1.209 121 A CA 1.864 53.847 52.037 -0.089 0.000 0.614 121 A CB -0.739 18.184 19.000 -0.128 0.000 0.852 121 A HN 0.576 nan 8.150 nan 0.000 0.447 122 E N -0.311 119.847 120.200 -0.070 0.000 2.086 122 E HA -0.327 4.023 4.350 0.000 0.000 0.205 122 E C 2.299 178.821 176.600 -0.130 0.000 1.027 122 E CA 1.812 58.179 56.400 -0.055 0.000 0.830 122 E CB -0.379 29.314 29.700 -0.010 0.000 0.751 122 E HN 0.694 nan 8.360 nan 0.000 0.456 123 Q N 0.388 120.113 119.800 -0.126 0.000 2.029 123 Q HA -0.229 4.111 4.340 0.000 0.000 0.209 123 Q C 2.445 178.055 176.000 -0.649 0.000 0.999 123 Q CA 1.562 57.168 55.803 -0.328 0.000 0.857 123 Q CB -0.413 28.327 28.738 0.004 0.000 0.926 123 Q HN 0.390 nan 8.270 nan 0.000 0.415 124 I N 1.042 121.406 120.570 -0.345 0.000 2.147 124 I HA -0.378 3.792 4.170 0.000 0.000 0.245 124 I C 2.350 178.307 176.117 -0.266 0.000 1.059 124 I CA 1.315 62.458 61.300 -0.261 0.000 1.320 124 I CB -0.432 37.491 38.000 -0.128 0.000 1.021 124 I HN 0.295 nan 8.210 nan 0.000 0.415 125 E N 0.930 120.998 120.200 -0.220 0.000 2.013 125 E HA -0.251 4.099 4.350 0.000 0.000 0.202 125 E C 2.097 178.573 176.600 -0.207 0.000 1.018 125 E CA 1.524 57.831 56.400 -0.155 0.000 0.834 125 E CB -0.592 29.052 29.700 -0.094 0.000 0.770 125 E HN 0.555 nan 8.360 nan 0.000 0.459 126 R N 0.636 120.942 120.500 -0.324 0.000 2.226 126 R HA -0.109 4.231 4.340 0.000 0.000 0.246 126 R C 0.180 176.292 176.300 -0.313 0.000 1.161 126 R CA 0.777 56.693 56.100 -0.307 0.000 0.997 126 R CB -0.567 29.576 30.300 -0.261 0.000 0.870 126 R HN 0.222 nan 8.270 nan 0.000 0.465 127 R N -0.684 119.509 120.500 -0.511 0.000 2.462 127 R HA -0.105 4.235 4.340 0.000 0.000 0.337 127 R C -1.292 175.067 176.300 0.099 0.000 1.006 127 R CA 0.246 56.252 56.100 -0.158 0.000 0.677 127 R CB -1.830 28.490 30.300 0.033 0.000 2.024 127 R HN 0.032 nan 8.270 nan 0.000 0.458 128 F N -0.154 119.826 119.950 0.051 0.000 2.691 128 F HA 0.722 5.249 4.527 0.000 0.000 0.334 128 F C 0.721 176.546 175.800 0.043 0.000 1.107 128 F CA -1.742 56.281 58.000 0.037 0.000 0.991 128 F CB 0.545 39.561 39.000 0.027 0.000 1.400 128 F HN 0.271 nan 8.300 nan 0.000 0.503 129 A N 0.827 123.805 122.820 0.263 0.000 2.655 129 A HA 0.445 4.765 4.320 0.000 0.000 0.297 129 A C 1.005 178.676 177.584 0.145 0.000 1.461 129 A CA -0.239 51.890 52.037 0.153 0.000 1.146 129 A CB -1.015 18.049 19.000 0.107 0.000 1.108 129 A HN 0.661 nan 8.150 nan 0.000 0.550 130 V N 3.623 123.610 119.914 0.121 0.000 2.317 130 V HA -0.357 3.763 4.120 0.000 0.000 0.251 130 V C 2.638 178.782 176.094 0.082 0.000 1.065 130 V CA 2.609 64.966 62.300 0.096 0.000 1.049 130 V CB -1.074 30.797 31.823 0.080 0.000 0.651 130 V HN 1.015 nan 8.190 nan 0.000 0.450 131 R N 0.640 121.186 120.500 0.077 0.000 2.070 131 R HA -0.212 4.128 4.340 0.000 0.000 0.233 131 R C 2.590 178.920 176.300 0.050 0.000 1.137 131 R CA 2.054 58.191 56.100 0.062 0.000 0.945 131 R CB -0.432 29.905 30.300 0.063 0.000 0.845 131 R HN 0.528 nan 8.270 nan 0.000 0.430 132 R N 0.498 121.031 120.500 0.055 0.000 2.096 132 R HA -0.197 4.143 4.340 0.000 0.000 0.240 132 R C 2.114 178.442 176.300 0.046 0.000 1.139 132 R CA 1.917 58.043 56.100 0.043 0.000 0.952 132 R CB -0.581 29.748 30.300 0.047 0.000 0.854 132 R HN 0.352 nan 8.270 nan 0.000 0.436 133 A N 1.178 124.042 122.820 0.074 0.000 1.859 133 A HA -0.239 4.081 4.320 0.000 0.000 0.218 133 A C 2.129 179.743 177.584 0.050 0.000 1.209 133 A CA 2.151 54.240 52.037 0.086 0.000 0.639 133 A CB -0.729 18.345 19.000 0.123 0.000 0.835 133 A HN 0.376 nan 8.150 nan 0.000 0.450 134 I N -0.002 120.590 120.570 0.037 0.000 2.286 134 I HA -0.229 3.941 4.170 0.000 0.000 0.248 134 I C 2.356 178.467 176.117 -0.009 0.000 1.115 134 I CA 1.673 62.980 61.300 0.012 0.000 1.392 134 I CB -0.380 37.625 38.000 0.008 0.000 1.065 134 I HN 0.277 nan 8.210 nan 0.000 0.418 135 K N 0.185 120.580 120.400 -0.009 0.000 2.044 135 K HA -0.265 4.055 4.320 0.000 0.000 0.210 135 K C 2.102 178.693 176.600 -0.014 0.000 1.049 135 K CA 1.715 57.988 56.287 -0.023 0.000 0.927 135 K CB -0.349 32.143 32.500 -0.013 0.000 0.713 135 K HN 0.457 nan 8.250 nan 0.000 0.443 136 Q N 0.292 120.093 119.800 0.001 0.000 1.935 136 Q HA -0.228 4.112 4.340 0.000 0.000 0.212 136 Q C 2.315 178.315 176.000 0.000 0.000 1.008 136 Q CA 1.902 57.707 55.803 0.003 0.000 0.868 136 Q CB -0.443 28.304 28.738 0.015 0.000 0.946 136 Q HN 0.394 nan 8.270 nan 0.000 0.418 137 A N 0.518 123.342 122.820 0.006 0.000 1.917 137 A HA -0.208 4.112 4.320 0.000 0.000 0.219 137 A C 2.410 179.990 177.584 -0.007 0.000 1.182 137 A CA 1.986 54.024 52.037 0.001 0.000 0.633 137 A CB -1.063 17.939 19.000 0.004 0.000 0.819 137 A HN 0.256 nan 8.150 nan 0.000 0.448 138 V N -0.019 119.886 119.914 -0.014 0.000 2.287 138 V HA -0.317 3.803 4.120 0.000 0.000 0.248 138 V C 2.753 178.839 176.094 -0.014 0.000 1.053 138 V CA 2.145 64.433 62.300 -0.019 0.000 1.027 138 V CB -0.882 30.914 31.823 -0.046 0.000 0.646 138 V HN 0.564 nan 8.190 nan 0.000 0.447 139 Q N -0.052 119.739 119.800 -0.015 0.000 2.002 139 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 139 Q C 2.434 178.431 176.000 -0.006 0.000 0.988 139 Q CA 1.910 57.707 55.803 -0.011 0.000 0.843 139 Q CB -0.515 28.217 28.738 -0.010 0.000 0.908 139 Q HN 0.552 nan 8.270 nan 0.000 0.420 140 R N 0.036 120.533 120.500 -0.006 0.000 2.091 140 R HA -0.135 4.205 4.340 0.000 0.000 0.238 140 R C 2.358 178.655 176.300 -0.004 0.000 1.136 140 R CA 1.340 57.437 56.100 -0.005 0.000 0.959 140 R CB -0.158 30.139 30.300 -0.006 0.000 0.856 140 R HN 0.094 nan 8.270 nan 0.000 0.437 141 V N 0.895 120.806 119.914 -0.004 0.000 2.237 141 V HA -0.293 3.827 4.120 0.000 0.000 0.245 141 V C 2.324 178.422 176.094 0.006 0.000 1.046 141 V CA 1.993 64.292 62.300 -0.001 0.000 1.007 141 V CB -0.418 31.405 31.823 -0.000 0.000 0.638 141 V HN 0.402 nan 8.190 nan 0.000 0.445 142 M N 0.118 119.724 119.600 0.011 0.000 2.229 142 M HA -0.111 4.369 4.480 0.000 0.000 0.264 142 M C 1.861 178.169 176.300 0.013 0.000 1.063 142 M CA 1.668 56.980 55.300 0.020 0.000 1.114 142 M CB -0.904 31.710 32.600 0.023 0.000 1.387 142 M HN 0.408 nan 8.290 nan 0.000 0.420 143 E N -0.003 120.201 120.200 0.006 0.000 2.012 143 E HA -0.135 4.215 4.350 0.000 0.000 0.197 143 E C 0.438 177.039 176.600 0.002 0.000 1.007 143 E CA 1.527 57.929 56.400 0.003 0.000 0.816 143 E CB -0.199 29.500 29.700 -0.000 0.000 0.762 143 E HN 0.625 nan 8.360 nan 0.000 0.451 144 S N 0.496 116.196 115.700 -0.000 0.000 4.120 144 S HA 0.362 4.832 4.470 0.000 0.000 0.215 144 S C 0.178 174.777 174.600 -0.002 0.000 1.347 144 S CA -0.046 58.152 58.200 -0.002 0.000 0.889 144 S CB -0.210 62.987 63.200 -0.005 0.000 1.585 144 S HN 0.509 nan 8.310 nan 0.000 0.447 145 G N 0.676 109.476 108.800 0.001 0.000 3.138 145 G HA2 0.428 4.388 3.960 0.000 0.000 0.685 145 G HA3 0.428 4.388 3.960 0.000 0.000 0.685 145 G C -0.221 174.682 174.900 0.005 0.000 0.995 145 G CA -0.467 44.634 45.100 0.002 0.000 0.849 145 G HN 2.147 nan 8.290 nan 0.000 0.537 146 A N 2.243 125.071 122.820 0.013 0.000 2.481 146 A HA 0.758 5.078 4.320 0.000 0.000 0.295 146 A C 0.193 177.810 177.584 0.056 0.000 0.986 146 A CA 0.189 52.242 52.037 0.027 0.000 0.617 146 A CB 0.516 19.538 19.000 0.037 0.000 1.364 146 A HN 0.985 nan 8.150 nan 0.000 0.452 147 K N 0.440 120.900 120.400 0.099 0.000 2.399 147 K HA 0.485 4.805 4.320 0.000 0.000 0.204 147 K C 0.614 177.369 176.600 0.259 0.000 1.023 147 K CA 0.862 57.277 56.287 0.213 0.000 1.127 147 K CB 0.408 33.084 32.500 0.294 0.000 0.856 147 K HN 2.160 nan 8.250 nan 0.000 0.514 148 G N 0.346 109.242 108.800 0.160 0.000 2.440 148 G HA2 0.268 4.228 3.960 0.000 0.000 0.684 148 G HA3 0.268 4.228 3.960 0.000 0.000 0.684 148 G C -1.639 173.333 174.900 0.119 0.000 1.309 148 G CA -0.597 44.575 45.100 0.119 0.000 0.931 148 G HN 0.283 nan 8.290 nan 0.000 0.612 149 A N 0.298 123.160 122.820 0.069 0.000 2.486 149 A HA 0.883 5.203 4.320 0.000 0.000 0.300 149 A C -0.476 177.124 177.584 0.028 0.000 1.048 149 A CA -0.174 51.903 52.037 0.067 0.000 0.696 149 A CB 2.146 21.170 19.000 0.039 0.000 1.278 149 A HN 1.089 nan 8.150 nan 0.000 0.405 150 K N 2.022 122.471 120.400 0.080 0.000 2.397 150 K HA 0.690 5.010 4.320 0.000 0.000 0.253 150 K C -1.807 174.866 176.600 0.121 0.000 0.932 150 K CA -0.357 55.953 56.287 0.038 0.000 0.795 150 K CB 1.898 34.440 32.500 0.070 0.000 1.159 150 K HN 0.513 nan 8.250 nan 0.000 0.424 151 V N 5.543 125.462 119.914 0.009 0.000 2.656 151 V HA 0.512 4.633 4.120 0.000 0.000 0.307 151 V C -0.312 175.830 176.094 0.080 0.000 1.051 151 V CA -0.880 61.463 62.300 0.072 0.000 0.893 151 V CB 1.847 33.679 31.823 0.015 0.000 0.999 151 V HN 0.703 nan 8.190 nan 0.000 0.426 152 I N 4.085 124.770 120.570 0.192 0.000 2.433 152 I HA 0.583 4.753 4.170 0.000 0.000 0.292 152 I C -0.914 175.313 176.117 0.183 0.000 1.001 152 I CA -0.844 60.596 61.300 0.233 0.000 1.119 152 I CB 2.154 40.362 38.000 0.347 0.000 1.289 152 I HN 0.311 nan 8.210 nan 0.000 0.438 153 V N 4.400 124.412 119.914 0.164 0.000 2.443 153 V HA 0.283 4.403 4.120 0.000 0.000 0.293 153 V C 0.092 176.265 176.094 0.131 0.000 1.021 153 V CA -0.722 61.658 62.300 0.133 0.000 0.848 153 V CB 1.610 33.496 31.823 0.105 0.000 0.998 153 V HN 0.831 nan 8.190 nan 0.000 0.424 154 S N 3.576 119.349 115.700 0.121 0.000 2.399 154 S HA 0.608 5.078 4.470 0.000 0.000 0.301 154 S C 0.666 175.309 174.600 0.072 0.000 1.093 154 S CA 0.076 58.333 58.200 0.096 0.000 1.077 154 S CB 0.524 63.776 63.200 0.087 0.000 0.980 154 S HN 1.994 nan 8.310 nan 0.000 0.494 155 G N 3.247 112.090 108.800 0.072 0.000 3.772 155 G HA2 -0.189 3.771 3.960 0.000 0.000 0.339 155 G HA3 -0.189 3.771 3.960 0.000 0.000 0.339 155 G C 0.482 175.425 174.900 0.073 0.000 1.036 155 G CA -0.027 45.114 45.100 0.068 0.000 1.296 155 G HN 1.145 nan 8.290 nan 0.000 0.557 156 R N -0.150 120.417 120.500 0.111 0.000 3.259 156 R HA -0.132 4.208 4.340 0.000 0.000 0.484 156 R C 0.994 177.474 176.300 0.301 0.000 0.905 156 R CA 0.500 56.721 56.100 0.202 0.000 1.125 156 R CB -2.050 28.335 30.300 0.141 0.000 1.901 156 R HN 0.769 nan 8.270 nan 0.000 0.473 157 I N 1.633 122.314 120.570 0.185 0.000 3.076 157 I HA -0.217 3.953 4.170 0.000 0.000 0.321 157 I C 1.786 177.999 176.117 0.160 0.000 1.216 157 I CA 2.154 63.553 61.300 0.164 0.000 1.460 157 I CB 0.199 38.264 38.000 0.108 0.000 1.313 157 I HN 0.585 nan 8.210 nan 0.000 0.546 158 G N 4.811 113.707 108.800 0.160 0.000 2.360 158 G HA2 -0.280 3.680 3.960 0.000 0.000 0.302 158 G HA3 -0.280 3.680 3.960 0.000 0.000 0.302 158 G C 1.139 175.992 174.900 -0.080 0.000 0.985 158 G CA 0.921 46.066 45.100 0.076 0.000 0.767 158 G HN 1.650 nan 8.290 nan 0.000 0.513 159 G N -0.982 107.761 108.800 -0.096 0.000 2.336 159 G HA2 0.148 4.108 3.960 0.000 0.000 0.233 159 G HA3 0.148 4.108 3.960 0.000 0.000 0.233 159 G C 1.200 176.003 174.900 -0.162 0.000 1.053 159 G CA 1.198 45.988 45.100 -0.517 0.000 0.625 159 G HN 2.328 nan 8.290 nan 0.000 0.511 160 A N 0.661 123.444 122.820 -0.063 0.000 2.534 160 A HA 0.107 4.427 4.320 0.000 0.000 0.264 160 A C 1.177 178.759 177.584 -0.004 0.000 0.960 160 A CA 2.015 54.040 52.037 -0.021 0.000 1.000 160 A CB -0.212 18.796 19.000 0.014 0.000 0.798 160 A HN 0.881 nan 8.150 nan 0.000 0.413 161 E N 0.007 120.202 120.200 -0.009 0.000 2.219 161 E HA -0.207 4.143 4.350 0.000 0.000 0.198 161 E C 0.975 177.592 176.600 0.028 0.000 0.998 161 E CA 1.215 57.619 56.400 0.007 0.000 0.818 161 E CB 0.118 29.819 29.700 0.003 0.000 0.741 161 E HN 0.661 nan 8.360 nan 0.000 0.477 162 Q N -0.299 119.517 119.800 0.028 0.000 2.230 162 Q HA 0.381 4.721 4.340 0.000 0.000 0.253 162 Q C -1.367 174.665 176.000 0.054 0.000 0.919 162 Q CA -0.300 55.525 55.803 0.036 0.000 0.908 162 Q CB 1.767 30.522 28.738 0.027 0.000 1.245 162 Q HN 0.066 nan 8.270 nan 0.000 0.437 163 A N 5.894 128.750 122.820 0.059 0.000 2.654 163 A HA 0.351 4.671 4.320 0.000 0.000 0.345 163 A C 0.641 178.263 177.584 0.064 0.000 1.368 163 A CA -0.714 51.368 52.037 0.074 0.000 0.895 163 A CB -0.000 19.046 19.000 0.078 0.000 1.143 163 A HN 0.770 nan 8.150 nan 0.000 0.490 164 R N 0.704 121.244 120.500 0.067 0.000 3.452 164 R HA 0.301 4.641 4.340 0.000 0.000 0.215 164 R C -0.668 175.676 176.300 0.073 0.000 0.961 164 R CA 0.228 56.367 56.100 0.064 0.000 1.139 164 R CB -0.421 29.920 30.300 0.067 0.000 0.783 164 R HN 0.285 nan 8.270 nan 0.000 0.455 165 T N -0.356 114.248 114.554 0.083 0.000 2.912 165 T HA 0.252 4.602 4.350 0.000 0.000 0.299 165 T C -1.541 173.240 174.700 0.135 0.000 1.052 165 T CA -0.531 61.630 62.100 0.103 0.000 0.996 165 T CB 1.925 70.848 68.868 0.091 0.000 1.070 165 T HN 0.524 nan 8.240 nan 0.000 0.465 166 E N 1.676 121.971 120.200 0.158 0.000 2.187 166 E HA 0.569 4.919 4.350 0.000 0.000 0.268 166 E C -1.898 174.855 176.600 0.254 0.000 0.896 166 E CA -0.723 55.784 56.400 0.178 0.000 0.766 166 E CB 0.984 30.759 29.700 0.125 0.000 1.142 166 E HN 0.607 nan 8.360 nan 0.000 0.408 167 W N 4.945 126.278 121.300 0.055 0.000 2.756 167 W HA 0.735 5.395 4.660 0.000 0.000 0.333 167 W C -1.863 174.685 176.519 0.049 0.000 1.025 167 W CA -0.439 56.939 57.345 0.055 0.000 1.246 167 W CB 1.074 30.558 29.460 0.041 0.000 1.358 167 W HN 0.658 nan 8.180 nan 0.000 0.444 168 A N 4.302 126.626 122.820 -0.828 0.000 2.427 168 A HA 0.953 5.273 4.320 0.000 0.000 0.298 168 A C -1.536 175.596 177.584 -0.753 0.000 1.036 168 A CA -0.345 51.166 52.037 -0.876 0.000 0.701 168 A CB 1.229 20.016 19.000 -0.355 0.000 1.250 168 A HN 1.414 nan 8.150 nan 0.000 0.412 169 A N 1.920 124.307 122.820 -0.722 0.000 2.515 169 A HA 0.820 5.140 4.320 0.000 0.000 0.298 169 A C -0.986 176.485 177.584 -0.188 0.000 1.059 169 A CA -0.507 51.315 52.037 -0.358 0.000 0.698 169 A CB 1.406 20.239 19.000 -0.278 0.000 1.289 169 A HN 1.352 nan 8.150 nan 0.000 0.404 170 Q N 1.535 121.278 119.800 -0.095 0.000 2.274 170 Q HA 0.618 4.958 4.340 0.000 0.000 0.268 170 Q C 0.198 176.192 176.000 -0.010 0.000 1.015 170 Q CA -0.402 55.374 55.803 -0.045 0.000 0.775 170 Q CB 1.648 30.364 28.738 -0.037 0.000 1.256 170 Q HN 2.548 nan 8.270 nan 0.000 0.442 171 G N 2.471 111.271 108.800 0.000 0.000 2.503 171 G HA2 -0.214 3.746 3.960 0.000 0.000 0.235 171 G HA3 -0.214 3.746 3.960 0.000 0.000 0.235 171 G C -0.863 174.032 174.900 -0.008 0.000 1.179 171 G CA -0.445 44.664 45.100 0.015 0.000 0.944 171 G HN 0.700 nan 8.290 nan 0.000 0.580 172 R N -0.991 119.500 120.500 -0.015 0.000 2.803 172 R HA 0.667 5.007 4.340 0.000 0.000 0.276 172 R C -0.363 175.808 176.300 -0.216 0.000 0.978 172 R CA -0.273 55.732 56.100 -0.158 0.000 0.939 172 R CB 2.230 32.362 30.300 -0.280 0.000 1.179 172 R HN 0.700 nan 8.270 nan 0.000 0.472 173 V N 0.627 120.359 119.914 -0.304 0.000 3.503 173 V HA 0.085 4.205 4.120 0.000 0.000 0.426 173 V C -2.274 173.699 176.094 -0.201 0.000 1.555 173 V CA -0.743 61.452 62.300 -0.175 0.000 1.586 173 V CB 0.866 32.692 31.823 0.006 0.000 1.152 173 V HN 0.750 nan 8.190 nan 0.000 0.571 174 P HA -0.021 nan 4.420 nan 0.000 0.242 174 P C 0.874 178.190 177.300 0.027 0.000 1.116 174 P CA 0.758 63.772 63.100 -0.142 0.000 0.954 174 P CB 0.882 32.468 31.700 -0.191 0.000 0.908 175 L N 2.260 123.523 121.223 0.067 0.000 2.270 175 L HA -0.083 4.257 4.340 0.000 0.000 0.210 175 L C 2.520 179.524 176.870 0.224 0.000 1.104 175 L CA 0.896 55.822 54.840 0.144 0.000 0.804 175 L CB -0.563 41.492 42.059 -0.007 0.000 0.937 175 L HN 0.371 nan 8.230 nan 0.000 0.450 176 H N -0.630 118.475 119.070 0.058 0.000 2.840 176 H HA -0.186 4.370 4.556 0.000 0.000 0.300 176 H C 0.921 176.334 175.328 0.141 0.000 1.020 176 H CA 1.868 57.913 56.048 -0.006 0.000 1.081 176 H CB -0.367 29.368 29.762 -0.045 0.000 1.510 176 H HN 0.112 nan 8.280 nan 0.000 0.756 177 T N 1.312 116.057 114.554 0.319 0.000 2.581 177 T HA -0.154 4.196 4.350 0.000 0.000 0.227 177 T C -0.124 174.884 174.700 0.513 0.000 1.023 177 T CA -0.318 61.966 62.100 0.308 0.000 1.158 177 T CB -0.329 68.654 68.868 0.191 0.000 1.013 177 T HN 0.213 nan 8.240 nan 0.000 0.462 178 L N 7.477 129.033 121.223 0.556 0.000 2.369 178 L HA 0.447 4.787 4.340 0.000 0.000 0.279 178 L C 1.226 178.166 176.870 0.117 0.000 1.108 178 L CA 0.684 55.786 54.840 0.438 0.000 0.852 178 L CB 0.506 42.843 42.059 0.463 0.000 1.169 178 L HN 1.018 nan 8.230 nan 0.000 0.452 179 R N 3.589 124.063 120.500 -0.043 0.000 2.178 179 R HA -0.170 4.170 4.340 0.000 0.000 0.329 179 R C 1.158 177.487 176.300 0.049 0.000 0.298 179 R CA 1.147 57.242 56.100 -0.008 0.000 1.449 179 R CB -1.786 28.541 30.300 0.044 0.000 1.691 179 R HN 0.670 nan 8.270 nan 0.000 0.243 180 A N 2.003 124.925 122.820 0.169 0.000 2.001 180 A HA -0.253 4.067 4.320 0.000 0.000 0.224 180 A C 0.845 178.542 177.584 0.188 0.000 1.203 180 A CA 2.544 54.822 52.037 0.402 0.000 0.667 180 A CB -0.785 18.550 19.000 0.557 0.000 0.823 180 A HN 0.945 nan 8.150 nan 0.000 0.473 181 N N -1.875 116.861 118.700 0.059 0.000 2.394 181 N HA -0.123 4.617 4.740 0.000 0.000 0.288 181 N C -0.888 174.599 175.510 -0.038 0.000 1.501 181 N CA 1.159 54.177 53.050 -0.054 0.000 0.707 181 N CB -1.148 37.267 38.487 -0.121 0.000 0.936 181 N HN 0.581 nan 8.380 nan 0.000 0.475 182 I N 0.678 121.283 120.570 0.059 0.000 2.752 182 I HA 0.278 4.448 4.170 0.000 0.000 0.295 182 I C -0.570 175.611 176.117 0.107 0.000 1.219 182 I CA -1.043 60.342 61.300 0.141 0.000 1.030 182 I CB 1.908 40.124 38.000 0.359 0.000 1.259 182 I HN 0.419 nan 8.210 nan 0.000 0.423 183 D N 4.050 124.496 120.400 0.077 0.000 2.277 183 D HA 0.215 4.855 4.640 0.000 0.000 0.249 183 D C -1.345 174.977 176.300 0.036 0.000 1.134 183 D CA 0.297 54.315 54.000 0.031 0.000 0.863 183 D CB 0.817 41.605 40.800 -0.021 0.000 1.143 183 D HN 0.356 nan 8.370 nan 0.000 0.458 184 Y N 2.842 123.092 120.300 -0.083 0.000 2.429 184 Y HA 0.673 5.223 4.550 0.000 0.000 0.342 184 Y C -0.347 175.456 175.900 -0.162 0.000 1.004 184 Y CA -0.474 57.498 58.100 -0.214 0.000 1.075 184 Y CB 1.751 40.074 38.460 -0.229 0.000 1.214 184 Y HN 0.436 nan 8.280 nan 0.000 0.455 185 G N 3.686 111.393 108.800 -1.822 0.000 2.660 185 G HA2 0.522 4.482 3.960 0.000 0.000 0.290 185 G HA3 0.522 4.482 3.960 0.000 0.000 0.290 185 G C -2.539 171.816 174.900 -0.907 0.000 1.432 185 G CA -0.805 43.430 45.100 -1.441 0.000 0.807 185 G HN 0.830 nan 8.290 nan 0.000 0.485 186 F N 0.267 119.944 119.950 -0.455 0.000 2.601 186 F HA 0.841 5.368 4.527 0.000 0.000 0.309 186 F C -0.767 174.990 175.800 -0.071 0.000 1.089 186 F CA -0.990 56.935 58.000 -0.124 0.000 0.940 186 F CB 1.920 40.970 39.000 0.083 0.000 1.273 186 F HN 0.938 nan 8.300 nan 0.000 0.450 187 A N 6.163 128.060 122.820 -1.539 0.000 2.356 187 A HA 0.643 4.963 4.320 0.000 0.000 0.310 187 A C -1.632 175.281 177.584 -1.118 0.000 1.075 187 A CA -0.804 50.467 52.037 -1.278 0.000 0.746 187 A CB 1.293 19.998 19.000 -0.491 0.000 1.221 187 A HN 0.965 nan 8.150 nan 0.000 0.443 188 L N 1.608 122.441 121.223 -0.650 0.000 2.472 188 L HA 0.602 4.942 4.340 0.000 0.000 0.260 188 L C 0.466 177.334 176.870 -0.003 0.000 1.209 188 L CA 0.304 55.191 54.840 0.079 0.000 0.817 188 L CB 1.573 43.725 42.059 0.155 0.000 1.106 188 L HN 0.903 nan 8.230 nan 0.000 0.479 189 A N 4.437 127.278 122.820 0.034 0.000 3.258 189 A HA 0.357 4.677 4.320 0.000 0.000 0.318 189 A C 0.024 177.544 177.584 -0.107 0.000 0.990 189 A CA -0.618 51.384 52.037 -0.060 0.000 0.885 189 A CB -0.088 18.866 19.000 -0.077 0.000 1.090 189 A HN 0.729 nan 8.150 nan 0.000 0.479 190 R N 1.841 122.292 120.500 -0.081 0.000 2.824 190 R HA 0.122 4.462 4.340 0.000 0.000 0.240 190 R C 0.117 176.356 176.300 -0.103 0.000 1.548 190 R CA 0.611 56.663 56.100 -0.080 0.000 1.119 190 R CB -0.633 29.633 30.300 -0.057 0.000 1.189 190 R HN 0.653 nan 8.270 nan 0.000 0.596 191 T N -2.753 111.691 114.554 -0.183 0.000 2.925 191 T HA 0.122 4.472 4.350 0.000 0.000 0.285 191 T C 1.359 176.045 174.700 -0.023 0.000 1.021 191 T CA -0.850 61.130 62.100 -0.200 0.000 1.042 191 T CB 1.898 70.365 68.868 -0.668 0.000 1.037 191 T HN 0.212 nan 8.240 nan 0.000 0.481 192 T N 1.016 115.677 114.554 0.178 0.000 2.932 192 T HA -0.148 4.202 4.350 0.000 0.000 0.269 192 T C 0.701 175.575 174.700 0.290 0.000 1.131 192 T CA 1.822 64.048 62.100 0.211 0.000 1.107 192 T CB -0.921 68.059 68.868 0.187 0.000 0.824 192 T HN 0.863 nan 8.240 nan 0.000 0.552 193 Y N -0.708 119.592 120.300 0.001 0.000 2.681 193 Y HA 0.594 5.144 4.550 0.000 0.000 0.267 193 Y C 1.000 176.904 175.900 0.007 0.000 1.166 193 Y CA -0.793 57.310 58.100 0.005 0.000 1.209 193 Y CB -0.009 38.455 38.460 0.006 0.000 1.161 193 Y HN 0.164 nan 8.280 nan 0.000 0.534 194 G N 0.375 109.174 108.800 -0.002 0.000 2.396 194 G HA2 -0.065 3.895 3.960 0.000 0.000 0.254 194 G HA3 -0.065 3.895 3.960 0.000 0.000 0.254 194 G C -1.710 173.126 174.900 -0.106 0.000 1.248 194 G CA -0.682 44.399 45.100 -0.032 0.000 1.033 194 G HN 0.160 nan 8.290 nan 0.000 0.502 195 V N 1.088 120.962 119.914 -0.066 0.000 2.483 195 V HA 0.762 4.882 4.120 0.000 0.000 0.295 195 V C 0.584 176.645 176.094 -0.054 0.000 1.035 195 V CA -0.312 61.951 62.300 -0.062 0.000 0.896 195 V CB 0.993 32.802 31.823 -0.023 0.000 0.986 195 V HN 0.847 nan 8.190 nan 0.000 0.447 196 L N 3.312 124.505 121.223 -0.050 0.000 2.283 196 L HA 1.082 5.422 4.340 0.000 0.000 0.259 196 L C 0.080 177.001 176.870 0.085 0.000 1.027 196 L CA -0.803 54.031 54.840 -0.011 0.000 0.828 196 L CB 2.101 44.118 42.059 -0.070 0.000 1.380 196 L HN 0.671 nan 8.230 nan 0.000 0.425 197 G N -0.040 108.845 108.800 0.142 0.000 2.731 197 G HA2 0.629 4.589 3.960 0.000 0.000 0.298 197 G HA3 0.629 4.589 3.960 0.000 0.000 0.298 197 G C -1.259 173.837 174.900 0.327 0.000 1.424 197 G CA -0.584 44.724 45.100 0.346 0.000 1.029 197 G HN 0.455 nan 8.290 nan 0.000 0.518 198 V N 0.216 120.351 119.914 0.368 0.000 2.532 198 V HA 0.721 4.841 4.120 0.000 0.000 0.295 198 V C -0.147 176.124 176.094 0.296 0.000 1.041 198 V CA -1.045 61.382 62.300 0.212 0.000 0.926 198 V CB 1.372 33.210 31.823 0.025 0.000 0.992 198 V HN 0.719 nan 8.190 nan 0.000 0.457 199 K N 2.105 122.640 120.400 0.224 0.000 2.422 199 K HA 0.890 5.210 4.320 0.000 0.000 0.251 199 K C -0.900 175.737 176.600 0.062 0.000 0.933 199 K CA -0.484 55.923 56.287 0.200 0.000 0.798 199 K CB 2.591 35.312 32.500 0.367 0.000 1.238 199 K HN 1.014 nan 8.250 nan 0.000 0.428 200 A N 2.100 124.810 122.820 -0.183 0.000 2.486 200 A HA 0.695 5.015 4.320 0.000 0.000 0.300 200 A C -1.966 175.455 177.584 -0.271 0.000 1.048 200 A CA -0.688 51.294 52.037 -0.091 0.000 0.696 200 A CB 0.827 19.781 19.000 -0.077 0.000 1.278 200 A HN 0.622 nan 8.150 nan 0.000 0.405 201 Y N 1.550 121.914 120.300 0.105 0.000 2.332 201 Y HA 0.555 5.105 4.550 0.000 0.000 0.326 201 Y C -0.177 175.784 175.900 0.102 0.000 0.978 201 Y CA -0.647 57.533 58.100 0.134 0.000 1.205 201 Y CB 1.569 40.129 38.460 0.166 0.000 1.131 201 Y HN 0.513 nan 8.280 nan 0.000 0.462 202 I N 4.213 124.902 120.570 0.198 0.000 2.330 202 I HA 0.209 4.379 4.170 0.000 0.000 0.289 202 I C -0.514 175.730 176.117 0.212 0.000 1.001 202 I CA -0.843 60.553 61.300 0.159 0.000 1.193 202 I CB 0.965 39.006 38.000 0.069 0.000 1.345 202 I HN 0.417 nan 8.210 nan 0.000 0.461 203 F N 7.833 127.826 119.950 0.071 0.000 2.484 203 F HA 0.343 4.870 4.527 0.000 0.000 0.360 203 F C -0.391 175.431 175.800 0.037 0.000 1.101 203 F CA -0.404 57.632 58.000 0.060 0.000 1.251 203 F CB 0.483 39.515 39.000 0.053 0.000 1.132 203 F HN 0.225 nan 8.300 nan 0.000 0.570 204 L N 7.293 128.182 121.223 -0.557 0.000 2.316 204 L HA 0.460 4.800 4.340 0.000 0.000 0.280 204 L C 0.993 177.465 176.870 -0.664 0.000 1.006 204 L CA -0.494 54.068 54.840 -0.464 0.000 0.836 204 L CB 0.687 42.604 42.059 -0.237 0.000 1.221 204 L HN 0.934 nan 8.230 nan 0.000 0.418 205 G N 2.303 110.828 108.800 -0.458 0.000 2.693 205 G HA2 -0.393 3.567 3.960 0.000 0.000 0.354 205 G HA3 -0.393 3.567 3.960 0.000 0.000 0.354 205 G C 0.624 175.244 174.900 -0.468 0.000 1.207 205 G CA 1.369 46.271 45.100 -0.329 0.000 0.958 205 G HN 0.906 nan 8.290 nan 0.000 0.560 206 E N -3.421 116.610 120.200 -0.282 0.000 1.607 206 E HA -0.099 4.251 4.350 0.000 0.000 0.241 206 E C 1.122 177.698 176.600 -0.040 0.000 1.061 206 E CA 0.796 57.116 56.400 -0.134 0.000 1.526 206 E CB -0.888 28.860 29.700 0.081 0.000 4.156 206 E HN 0.801 nan 8.360 nan 0.000 0.858 207 V N 0.000 119.900 119.914 -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 62.295 62.300 -0.008 0.000 1.235 207 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556