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 2qz5_1_A DATA FIRST_RESID 19 DATA SEQUENCE GTLLPRLPSE PGMTLLTIRI EKIGLKDAGQ CIDPYITVSV KDLNGIDLTP DATA SEQUENCE VQDTPVASRK EDTYVHFNVD IELQKHVEKL TKGAAIFFEF KHYKPKKRFT DATA SEQUENCE STKCFAFMEM DEIKPGPIVI ELYKKPTDFK RKKLQLLTKK PLYLHLHQSL DATA SEQUENCE HK 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 19 G C 0.000 174.873 174.900 -0.045 0.000 0.946 19 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 20 T N 0.035 114.575 114.554 -0.023 0.000 3.393 20 T HA 0.379 4.725 4.350 -0.007 0.000 0.298 20 T C 0.609 175.314 174.700 0.008 0.000 1.004 20 T CA -0.309 61.785 62.100 -0.010 0.000 0.956 20 T CB -0.415 68.447 68.868 -0.010 0.000 1.182 20 T HN 0.431 nan 8.240 nan 0.000 0.497 21 L N 2.109 123.343 121.223 0.018 0.000 2.490 21 L HA 0.385 4.720 4.340 -0.007 0.000 0.274 21 L C 0.309 177.192 176.870 0.021 0.000 1.201 21 L CA -0.330 54.527 54.840 0.028 0.000 0.869 21 L CB 0.494 42.578 42.059 0.043 0.000 1.123 21 L HN 0.247 nan 8.230 nan 0.000 0.484 22 L N 3.977 125.212 121.223 0.019 0.000 2.387 22 L HA 0.520 4.856 4.340 -0.007 0.000 0.266 22 L C -2.096 174.785 176.870 0.018 0.000 1.059 22 L CA -2.018 52.830 54.840 0.014 0.000 0.801 22 L CB 0.946 43.009 42.059 0.008 0.000 1.223 22 L HN 0.388 nan 8.230 nan 0.000 0.456 23 P HA 0.194 nan 4.420 nan 0.000 0.277 23 P C -0.832 176.477 177.300 0.015 0.000 1.240 23 P CA -0.711 62.398 63.100 0.017 0.000 0.798 23 P CB 0.574 32.282 31.700 0.013 0.000 0.979 24 R N 2.068 122.579 120.500 0.019 0.000 2.638 24 R HA 0.070 4.406 4.340 -0.007 0.000 0.268 24 R C -0.122 176.180 176.300 0.004 0.000 1.006 24 R CA -0.064 56.045 56.100 0.015 0.000 1.088 24 R CB -0.235 30.082 30.300 0.028 0.000 0.950 24 R HN 0.414 nan 8.270 nan 0.000 0.419 25 L N 5.785 126.995 121.223 -0.020 0.000 2.464 25 L HA 0.258 4.594 4.340 -0.007 0.000 0.264 25 L C -1.534 175.349 176.870 0.020 0.000 1.199 25 L CA -1.865 52.967 54.840 -0.014 0.000 0.818 25 L CB 0.349 42.366 42.059 -0.069 0.000 1.102 25 L HN 0.630 nan 8.230 nan 0.000 0.473 26 P HA 0.034 nan 4.420 nan 0.000 0.267 26 P C -0.523 176.874 177.300 0.161 0.000 1.209 26 P CA -0.321 62.831 63.100 0.087 0.000 0.763 26 P CB 0.799 32.546 31.700 0.078 0.000 0.816 27 S N 2.334 118.115 115.700 0.135 0.000 2.576 27 S HA 0.175 4.641 4.470 -0.007 0.000 0.272 27 S C -0.018 174.683 174.600 0.168 0.000 1.352 27 S CA -0.225 58.088 58.200 0.189 0.000 1.021 27 S CB 0.881 64.145 63.200 0.108 0.000 0.887 27 S HN 0.585 nan 8.310 nan 0.000 0.542 28 E N 0.561 120.854 120.200 0.155 0.000 2.340 28 E HA 0.424 4.770 4.350 -0.007 0.000 0.273 28 E C -2.975 173.632 176.600 0.012 0.000 0.891 28 E CA -2.730 53.677 56.400 0.012 0.000 0.757 28 E CB 1.971 31.558 29.700 -0.188 0.000 1.231 28 E HN 0.424 nan 8.360 nan 0.000 0.439 29 P HA 0.094 nan 4.420 nan 0.000 0.266 29 P C 0.270 177.568 177.300 -0.004 0.000 1.215 29 P CA 0.798 63.899 63.100 0.002 0.000 0.763 29 P CB 0.499 32.196 31.700 -0.004 0.000 0.806 30 G N 2.309 111.118 108.800 0.015 0.000 2.168 30 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.263 30 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.263 30 G C 0.164 175.077 174.900 0.021 0.000 0.977 30 G CA -0.166 44.943 45.100 0.015 0.000 0.659 30 G HN 0.412 nan 8.290 nan 0.000 0.533 31 M N 0.629 120.249 119.600 0.033 0.000 2.537 31 M HA 0.516 4.992 4.480 -0.007 0.000 0.324 31 M C 0.193 176.595 176.300 0.170 0.000 1.187 31 M CA -0.164 55.180 55.300 0.073 0.000 0.993 31 M CB 1.537 34.111 32.600 -0.044 0.000 1.666 31 M HN 0.055 nan 8.290 nan 0.000 0.461 32 T N 2.707 117.375 114.554 0.190 0.000 2.855 32 T HA 0.744 5.090 4.350 -0.007 0.000 0.281 32 T C -0.199 174.570 174.700 0.115 0.000 1.007 32 T CA -0.656 61.528 62.100 0.140 0.000 1.009 32 T CB 1.625 70.534 68.868 0.068 0.000 0.983 32 T HN 0.455 nan 8.240 nan 0.000 0.455 33 L N 2.627 123.884 121.223 0.057 0.000 2.334 33 L HA 0.680 5.015 4.340 -0.007 0.000 0.276 33 L C -0.954 175.843 176.870 -0.122 0.000 1.014 33 L CA -1.173 53.646 54.840 -0.034 0.000 0.815 33 L CB 1.810 43.903 42.059 0.057 0.000 1.268 33 L HN 0.403 nan 8.230 nan 0.000 0.428 34 L N 1.780 122.934 121.223 -0.115 0.000 2.341 34 L HA 0.613 4.948 4.340 -0.007 0.000 0.278 34 L C -0.571 176.246 176.870 -0.088 0.000 1.005 34 L CA 0.301 55.053 54.840 -0.148 0.000 0.818 34 L CB 2.072 44.089 42.059 -0.069 0.000 1.259 34 L HN 0.488 nan 8.230 nan 0.000 0.418 35 T N 6.108 120.597 114.554 -0.108 0.000 2.841 35 T HA 0.627 4.973 4.350 -0.007 0.000 0.283 35 T C -0.420 174.313 174.700 0.054 0.000 1.000 35 T CA -0.136 61.983 62.100 0.032 0.000 0.977 35 T CB 1.095 70.053 68.868 0.151 0.000 0.979 35 T HN 0.424 nan 8.240 nan 0.000 0.446 36 I N 2.760 123.390 120.570 0.100 0.000 2.420 36 I HA 0.403 4.569 4.170 -0.007 0.000 0.282 36 I C 0.066 176.268 176.117 0.143 0.000 1.019 36 I CA -0.864 60.512 61.300 0.128 0.000 1.130 36 I CB 1.497 39.610 38.000 0.188 0.000 1.262 36 I HN 0.336 nan 8.210 nan 0.000 0.454 37 R N 6.901 127.487 120.500 0.144 0.000 2.296 37 R HA 0.423 4.759 4.340 -0.007 0.000 0.323 37 R C -0.797 175.578 176.300 0.126 0.000 1.067 37 R CA 0.007 56.191 56.100 0.139 0.000 0.946 37 R CB 0.368 30.748 30.300 0.133 0.000 0.991 37 R HN 0.561 nan 8.270 nan 0.000 0.448 38 I N 5.263 125.908 120.570 0.124 0.000 2.312 38 I HA 0.074 4.240 4.170 -0.007 0.000 0.291 38 I C 0.845 177.063 176.117 0.169 0.000 1.031 38 I CA -0.095 61.261 61.300 0.092 0.000 1.293 38 I CB 1.564 39.585 38.000 0.036 0.000 1.403 38 I HN 0.805 nan 8.210 nan 0.000 0.484 39 E N 6.083 126.380 120.200 0.163 0.000 2.035 39 E HA 0.043 4.389 4.350 -0.007 0.000 0.191 39 E C 0.092 176.823 176.600 0.219 0.000 0.966 39 E CA 0.648 57.154 56.400 0.178 0.000 0.823 39 E CB 0.387 30.165 29.700 0.131 0.000 0.791 39 E HN 0.584 nan 8.360 nan 0.000 0.459 40 K N -0.129 120.383 120.400 0.187 0.000 2.578 40 K HA 0.550 4.866 4.320 -0.007 0.000 0.287 40 K C -1.444 175.331 176.600 0.291 0.000 1.010 40 K CA -0.727 55.659 56.287 0.165 0.000 0.889 40 K CB 1.785 34.139 32.500 -0.244 0.000 1.514 40 K HN 0.104 nan 8.250 nan 0.000 0.424 41 I N 0.472 121.232 120.570 0.316 0.000 2.569 41 I HA 0.495 4.661 4.170 -0.007 0.000 0.290 41 I C -0.760 175.405 176.117 0.079 0.000 1.088 41 I CA -0.560 60.884 61.300 0.240 0.000 1.047 41 I CB 2.121 40.245 38.000 0.206 0.000 1.237 41 I HN 0.875 nan 8.210 nan 0.000 0.421 42 G N 7.569 116.329 108.800 -0.066 0.000 2.356 42 G HA2 0.675 4.631 3.960 -0.007 0.000 0.298 42 G HA3 0.675 4.631 3.960 -0.007 0.000 0.298 42 G C -1.317 173.299 174.900 -0.473 0.000 1.145 42 G CA -0.473 44.271 45.100 -0.594 0.000 0.850 42 G HN 0.563 nan 8.290 nan 0.000 0.487 43 L N 1.729 122.644 121.223 -0.515 0.000 2.588 43 L HA 0.277 4.613 4.340 -0.007 0.000 0.263 43 L C 1.261 177.929 176.870 -0.338 0.000 0.935 43 L CA -1.020 53.570 54.840 -0.416 0.000 0.891 43 L CB 2.387 44.156 42.059 -0.484 0.000 1.318 43 L HN 0.815 nan 8.230 nan 0.000 0.409 44 K N 0.067 120.305 120.400 -0.270 0.000 2.286 44 K HA -0.160 4.156 4.320 -0.007 0.000 0.203 44 K C 0.217 176.720 176.600 -0.162 0.000 1.045 44 K CA 1.878 58.046 56.287 -0.199 0.000 0.935 44 K CB -0.037 32.369 32.500 -0.157 0.000 0.737 44 K HN 0.745 nan 8.250 nan 0.000 0.460 45 D N -0.264 120.030 120.400 -0.176 0.000 2.571 45 D HA 0.228 4.864 4.640 -0.007 0.000 0.239 45 D C 1.271 177.487 176.300 -0.140 0.000 1.267 45 D CA 0.135 54.056 54.000 -0.131 0.000 0.823 45 D CB 0.537 41.273 40.800 -0.107 0.000 1.056 45 D HN 0.137 nan 8.370 nan 0.000 0.494 46 A N 1.383 124.093 122.820 -0.184 0.000 1.894 46 A HA -0.170 4.146 4.320 -0.007 0.000 0.220 46 A C 2.284 179.843 177.584 -0.042 0.000 1.237 46 A CA 2.424 54.367 52.037 -0.157 0.000 0.660 46 A CB -1.548 17.342 19.000 -0.183 0.000 0.835 46 A HN 0.409 nan 8.150 nan 0.000 0.461 47 G N -1.797 106.989 108.800 -0.024 0.000 2.535 47 G HA2 -0.096 3.860 3.960 -0.007 0.000 0.218 47 G HA3 -0.096 3.860 3.960 -0.007 0.000 0.218 47 G C 1.441 176.355 174.900 0.023 0.000 1.122 47 G CA 0.862 45.971 45.100 0.015 0.000 0.769 47 G HN 0.704 nan 8.290 nan 0.000 0.549 48 Q N -0.764 119.040 119.800 0.007 0.000 2.398 48 Q HA 0.071 4.407 4.340 -0.007 0.000 0.204 48 Q C 0.625 176.660 176.000 0.059 0.000 0.932 48 Q CA -0.141 55.676 55.803 0.024 0.000 0.916 48 Q CB 0.365 29.106 28.738 0.005 0.000 1.024 48 Q HN 0.410 nan 8.270 nan 0.000 0.504 49 C N 2.169 121.506 119.300 0.061 0.000 2.648 49 C HA 0.174 4.630 4.460 -0.007 0.000 0.419 49 C C 0.545 175.646 174.990 0.185 0.000 1.352 49 C CA -0.795 58.304 59.018 0.134 0.000 1.816 49 C CB -0.564 27.262 27.740 0.144 0.000 2.598 49 C HN 0.278 nan 8.230 nan 0.000 0.598 50 I N 2.645 123.359 120.570 0.240 0.000 2.385 50 I HA 0.173 4.339 4.170 -0.007 0.000 0.294 50 I C 0.396 176.650 176.117 0.229 0.000 0.988 50 I CA -0.020 61.410 61.300 0.216 0.000 1.265 50 I CB 0.479 38.634 38.000 0.258 0.000 1.388 50 I HN 0.713 nan 8.210 nan 0.000 0.480 51 D N 4.494 124.990 120.400 0.161 0.000 2.810 51 D HA -0.142 4.493 4.640 -0.007 0.000 0.224 51 D C -2.291 174.130 176.300 0.201 0.000 1.222 51 D CA 0.515 54.601 54.000 0.144 0.000 0.698 51 D CB -0.790 40.070 40.800 0.100 0.000 0.961 51 D HN 0.340 nan 8.370 nan 0.000 0.403 52 P HA 0.321 nan 4.420 nan 0.000 0.288 52 P C -0.798 176.625 177.300 0.205 0.000 1.267 52 P CA -0.424 62.689 63.100 0.021 0.000 0.815 52 P CB 0.963 32.661 31.700 -0.004 0.000 0.989 53 Y N 0.709 120.984 120.300 -0.042 0.000 2.744 53 Y HA 0.741 5.287 4.550 -0.006 0.000 0.330 53 Y C -1.446 174.440 175.900 -0.023 0.000 1.263 53 Y CA -1.483 56.738 58.100 0.202 0.000 1.065 53 Y CB 0.788 39.333 38.460 0.142 0.000 1.306 53 Y HN 0.146 nan 8.280 nan 0.000 0.459 54 I N 1.127 121.739 120.570 0.070 0.000 2.608 54 I HA 0.481 4.647 4.170 -0.007 0.000 0.295 54 I C -0.963 175.234 176.117 0.133 0.000 1.049 54 I CA -0.917 60.353 61.300 -0.049 0.000 1.063 54 I CB 2.663 40.583 38.000 -0.134 0.000 1.248 54 I HN 0.701 nan 8.210 nan 0.000 0.424 55 T N 4.748 119.362 114.554 0.099 0.000 2.771 55 T HA 0.490 4.836 4.350 -0.007 0.000 0.281 55 T C -0.419 174.325 174.700 0.073 0.000 0.982 55 T CA -0.446 61.733 62.100 0.131 0.000 0.978 55 T CB 1.532 70.479 68.868 0.132 0.000 0.930 55 T HN 0.172 nan 8.240 nan 0.000 0.447 56 V N 4.043 123.960 119.914 0.005 0.000 2.409 56 V HA 0.690 4.806 4.120 -0.007 0.000 0.291 56 V C 0.075 176.109 176.094 -0.101 0.000 1.020 56 V CA -0.676 61.536 62.300 -0.147 0.000 0.848 56 V CB 1.389 33.092 31.823 -0.200 0.000 0.990 56 V HN 1.088 nan 8.190 nan 0.000 0.430 57 S N 3.686 119.334 115.700 -0.087 0.000 2.704 57 S HA 0.880 5.346 4.470 -0.007 0.000 0.296 57 S C -1.044 173.556 174.600 -0.000 0.000 1.138 57 S CA -0.903 57.259 58.200 -0.062 0.000 0.875 57 S CB 2.309 65.431 63.200 -0.131 0.000 1.151 57 S HN 0.373 nan 8.310 nan 0.000 0.500 58 V N 1.878 121.787 119.914 -0.008 0.000 2.462 58 V HA 0.495 4.610 4.120 -0.007 0.000 0.288 58 V C -0.874 175.239 176.094 0.032 0.000 1.020 58 V CA -0.659 61.672 62.300 0.052 0.000 0.857 58 V CB 1.385 33.216 31.823 0.014 0.000 1.013 58 V HN 0.811 nan 8.190 nan 0.000 0.431 59 K N 2.473 122.948 120.400 0.126 0.000 2.156 59 K HA 0.577 4.893 4.320 -0.007 0.000 0.250 59 K C -0.444 176.208 176.600 0.088 0.000 0.955 59 K CA -0.708 55.603 56.287 0.042 0.000 0.855 59 K CB 2.394 34.884 32.500 -0.017 0.000 1.101 59 K HN 0.788 nan 8.250 nan 0.000 0.434 60 D N 0.003 120.421 120.400 0.031 0.000 2.440 60 D HA 0.062 4.698 4.640 -0.007 0.000 0.269 60 D C 1.320 177.655 176.300 0.058 0.000 1.249 60 D CA -0.491 53.533 54.000 0.040 0.000 1.055 60 D CB 0.282 41.090 40.800 0.012 0.000 1.104 60 D HN 0.311 nan 8.370 nan 0.000 0.561 61 L N -0.931 120.319 121.223 0.045 0.000 2.191 61 L HA -0.107 4.229 4.340 -0.007 0.000 0.212 61 L C 1.686 178.575 176.870 0.031 0.000 1.103 61 L CA 1.245 56.111 54.840 0.044 0.000 0.769 61 L CB -0.653 41.425 42.059 0.032 0.000 0.908 61 L HN 0.389 nan 8.230 nan 0.000 0.438 62 N N -0.528 118.181 118.700 0.015 0.000 2.461 62 N HA 0.013 4.749 4.740 -0.007 0.000 0.188 62 N C 1.028 176.534 175.510 -0.007 0.000 1.134 62 N CA 0.508 53.559 53.050 0.001 0.000 0.878 62 N CB 0.282 38.763 38.487 -0.009 0.000 0.972 62 N HN 0.392 nan 8.380 nan 0.000 0.456 63 G N 0.991 109.790 108.800 -0.002 0.000 2.137 63 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.237 63 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.237 63 G C -0.082 174.727 174.900 -0.150 0.000 1.002 63 G CA -0.247 44.831 45.100 -0.038 0.000 0.702 63 G HN 0.227 nan 8.290 nan 0.000 0.515 64 I N 0.800 121.300 120.570 -0.116 0.000 2.460 64 I HA 0.249 4.415 4.170 -0.007 0.000 0.298 64 I C 0.001 176.028 176.117 -0.150 0.000 0.989 64 I CA -0.949 60.264 61.300 -0.144 0.000 1.173 64 I CB 1.126 39.075 38.000 -0.085 0.000 1.338 64 I HN -0.026 nan 8.210 nan 0.000 0.456 65 D N 6.215 126.503 120.400 -0.188 0.000 2.487 65 D HA 0.024 4.660 4.640 -0.007 0.000 0.243 65 D C 0.758 177.007 176.300 -0.085 0.000 1.154 65 D CA 0.586 54.493 54.000 -0.156 0.000 0.876 65 D CB 1.493 42.196 40.800 -0.162 0.000 1.161 65 D HN 0.416 nan 8.370 nan 0.000 0.478 66 L N 1.598 122.786 121.223 -0.059 0.000 2.616 66 L HA 0.065 4.401 4.340 -0.007 0.000 0.229 66 L C 1.229 178.085 176.870 -0.024 0.000 1.110 66 L CA 0.278 55.101 54.840 -0.028 0.000 0.884 66 L CB 0.413 42.468 42.059 -0.007 0.000 1.115 66 L HN 0.409 nan 8.230 nan 0.000 0.481 67 T N -2.227 112.305 114.554 -0.037 0.000 2.792 67 T HA 0.438 4.784 4.350 -0.007 0.000 0.303 67 T C -2.909 171.765 174.700 -0.043 0.000 1.310 67 T CA -1.519 60.563 62.100 -0.030 0.000 1.007 67 T CB 1.953 70.808 68.868 -0.021 0.000 1.335 67 T HN -0.273 nan 8.240 nan 0.000 0.504 68 P HA 0.327 nan 4.420 nan 0.000 0.271 68 P C -0.334 176.943 177.300 -0.039 0.000 1.218 68 P CA -0.288 62.791 63.100 -0.035 0.000 0.780 68 P CB 0.505 32.193 31.700 -0.021 0.000 0.901 69 V N 3.466 123.354 119.914 -0.044 0.000 2.732 69 V HA 0.121 4.237 4.120 -0.007 0.000 0.297 69 V C 0.750 176.838 176.094 -0.010 0.000 1.060 69 V CA 0.049 62.326 62.300 -0.038 0.000 1.038 69 V CB 0.473 32.269 31.823 -0.045 0.000 1.003 69 V HN 0.548 nan 8.190 nan 0.000 0.481 70 Q N 2.280 122.081 119.800 0.002 0.000 2.387 70 Q HA 0.546 4.882 4.340 -0.007 0.000 0.273 70 Q C -1.639 174.396 176.000 0.060 0.000 1.089 70 Q CA -0.907 54.909 55.803 0.023 0.000 0.824 70 Q CB 2.670 31.419 28.738 0.018 0.000 1.367 70 Q HN 0.611 nan 8.270 nan 0.000 0.443 71 D N 1.811 122.252 120.400 0.069 0.000 2.649 71 D HA 0.216 4.852 4.640 -0.007 0.000 0.249 71 D C -0.546 175.814 176.300 0.099 0.000 1.112 71 D CA -0.215 53.862 54.000 0.128 0.000 0.850 71 D CB 2.081 42.928 40.800 0.078 0.000 1.399 71 D HN 0.588 nan 8.370 nan 0.000 0.503 72 T N -0.476 114.185 114.554 0.179 0.000 2.904 72 T HA 0.512 4.858 4.350 -0.007 0.000 0.290 72 T C -2.449 172.339 174.700 0.148 0.000 1.018 72 T CA -1.467 60.733 62.100 0.166 0.000 1.075 72 T CB 1.283 70.265 68.868 0.191 0.000 0.986 72 T HN -0.033 nan 8.240 nan 0.000 0.523 73 P HA 0.231 nan 4.420 nan 0.000 0.273 73 P C -0.211 177.187 177.300 0.164 0.000 1.250 73 P CA -0.717 62.424 63.100 0.068 0.000 0.793 73 P CB 0.269 32.011 31.700 0.069 0.000 1.011 74 V N 0.689 120.653 119.914 0.085 0.000 2.901 74 V HA 0.081 4.197 4.120 -0.007 0.000 0.307 74 V C 0.896 177.048 176.094 0.097 0.000 1.084 74 V CA 0.099 62.480 62.300 0.136 0.000 1.184 74 V CB -0.278 31.582 31.823 0.061 0.000 0.941 74 V HN 0.694 nan 8.190 nan 0.000 0.493 75 A N 4.293 127.106 122.820 -0.012 0.000 2.540 75 A HA 0.187 4.503 4.320 -0.007 0.000 0.239 75 A C 1.534 179.031 177.584 -0.145 0.000 1.061 75 A CA 0.510 52.355 52.037 -0.321 0.000 0.758 75 A CB 0.008 18.586 19.000 -0.704 0.000 0.991 75 A HN 0.966 nan 8.150 nan 0.000 0.502 76 S N 1.604 117.235 115.700 -0.114 0.000 2.348 76 S HA -0.037 4.429 4.470 -0.007 0.000 0.221 76 S C 1.034 175.608 174.600 -0.043 0.000 1.033 76 S CA 1.116 59.291 58.200 -0.041 0.000 1.010 76 S CB -0.107 63.089 63.200 -0.007 0.000 0.891 76 S HN 0.699 nan 8.310 nan 0.000 0.442 77 R N 0.891 121.365 120.500 -0.044 0.000 2.621 77 R HA 0.478 4.814 4.340 -0.007 0.000 0.284 77 R C -1.091 175.244 176.300 0.057 0.000 0.998 77 R CA -0.344 55.747 56.100 -0.015 0.000 0.895 77 R CB 1.839 32.092 30.300 -0.078 0.000 1.195 77 R HN 0.173 nan 8.270 nan 0.000 0.450 78 K N 1.232 121.667 120.400 0.057 0.000 2.211 78 K HA 0.504 4.820 4.320 -0.007 0.000 0.237 78 K C -0.520 176.152 176.600 0.121 0.000 1.002 78 K CA -0.748 55.598 56.287 0.098 0.000 0.885 78 K CB 1.974 34.512 32.500 0.062 0.000 1.136 78 K HN 0.476 nan 8.250 nan 0.000 0.448 79 E N 0.281 120.565 120.200 0.141 0.000 2.390 79 E HA 0.043 4.389 4.350 -0.007 0.000 0.280 79 E C -0.368 176.283 176.600 0.085 0.000 0.992 79 E CA -0.420 56.061 56.400 0.134 0.000 0.790 79 E CB 1.456 31.310 29.700 0.257 0.000 1.248 79 E HN 0.613 nan 8.360 nan 0.000 0.447 80 D N 0.831 121.263 120.400 0.054 0.000 2.191 80 D HA -0.224 4.412 4.640 -0.007 0.000 0.190 80 D C 1.226 177.501 176.300 -0.042 0.000 1.007 80 D CA 2.463 56.468 54.000 0.009 0.000 0.865 80 D CB 0.030 40.836 40.800 0.010 0.000 0.929 80 D HN 0.558 nan 8.370 nan 0.000 0.447 81 T N -3.615 110.910 114.554 -0.048 0.000 3.200 81 T HA 0.271 4.617 4.350 -0.007 0.000 0.284 81 T C -0.219 174.157 174.700 -0.541 0.000 1.009 81 T CA -0.613 61.336 62.100 -0.252 0.000 0.907 81 T CB 0.019 68.734 68.868 -0.255 0.000 1.120 81 T HN -0.014 nan 8.240 nan 0.000 0.534 82 Y N -0.201 120.074 120.300 -0.041 0.000 2.519 82 Y HA 0.582 5.128 4.550 -0.006 0.000 0.336 82 Y C -1.023 174.846 175.900 -0.052 0.000 1.089 82 Y CA -1.380 56.663 58.100 -0.095 0.000 1.025 82 Y CB 2.257 40.619 38.460 -0.163 0.000 1.318 82 Y HN -0.065 nan 8.280 nan 0.000 0.452 83 V N 3.420 123.381 119.914 0.079 0.000 2.378 83 V HA 0.357 4.473 4.120 -0.007 0.000 0.288 83 V C -0.950 175.110 176.094 -0.058 0.000 1.016 83 V CA -0.899 61.438 62.300 0.063 0.000 0.840 83 V CB 0.968 32.896 31.823 0.175 0.000 0.994 83 V HN 0.693 nan 8.190 nan 0.000 0.431 84 H N 4.192 123.217 119.070 -0.076 0.000 2.489 84 H HA 0.521 5.073 4.556 -0.006 0.000 0.322 84 H C -0.227 174.969 175.328 -0.220 0.000 1.091 84 H CA -0.273 55.751 56.048 -0.041 0.000 1.291 84 H CB 1.250 30.999 29.762 -0.020 0.000 1.436 84 H HN 0.544 nan 8.280 nan 0.000 0.480 85 F N 0.096 120.160 119.950 0.191 0.000 2.536 85 F HA 0.103 4.626 4.527 -0.006 0.000 0.278 85 F C 0.633 176.512 175.800 0.131 0.000 0.945 85 F CA -0.300 57.795 58.000 0.158 0.000 1.244 85 F CB 0.203 39.298 39.000 0.158 0.000 1.118 85 F HN 0.446 nan 8.300 nan 0.000 0.725 86 N N 1.255 120.156 118.700 0.335 0.000 2.696 86 N HA -0.162 4.573 4.740 -0.007 0.000 0.256 86 N C -0.763 174.859 175.510 0.187 0.000 1.031 86 N CA 0.517 53.692 53.050 0.207 0.000 0.730 86 N CB -1.165 37.410 38.487 0.148 0.000 0.894 86 N HN 0.168 nan 8.380 nan 0.000 0.544 87 V N -0.024 120.018 119.914 0.212 0.000 2.914 87 V HA 0.442 4.558 4.120 -0.007 0.000 0.314 87 V C -0.797 175.382 176.094 0.142 0.000 1.084 87 V CA -0.806 61.597 62.300 0.173 0.000 0.963 87 V CB 2.342 34.290 31.823 0.209 0.000 1.025 87 V HN 0.091 nan 8.190 nan 0.000 0.432 88 D N 4.699 125.170 120.400 0.118 0.000 2.177 88 D HA 0.522 5.158 4.640 -0.007 0.000 0.247 88 D C -0.483 175.881 176.300 0.107 0.000 1.063 88 D CA 0.250 54.318 54.000 0.113 0.000 0.867 88 D CB 2.065 42.926 40.800 0.102 0.000 1.168 88 D HN 0.435 nan 8.370 nan 0.000 0.445 89 I N 1.864 122.503 120.570 0.114 0.000 2.441 89 I HA 0.122 4.288 4.170 -0.007 0.000 0.295 89 I C 0.164 176.328 176.117 0.078 0.000 0.994 89 I CA -0.720 60.638 61.300 0.097 0.000 1.144 89 I CB 1.597 39.669 38.000 0.119 0.000 1.314 89 I HN -0.030 nan 8.210 nan 0.000 0.445 90 E N 5.906 126.138 120.200 0.054 0.000 2.133 90 E HA 0.314 4.660 4.350 -0.007 0.000 0.274 90 E C -0.874 175.733 176.600 0.012 0.000 0.930 90 E CA -1.036 55.388 56.400 0.039 0.000 0.770 90 E CB 2.146 31.867 29.700 0.035 0.000 1.104 90 E HN 0.275 nan 8.360 nan 0.000 0.403 91 L N 3.663 124.884 121.223 -0.003 0.000 2.418 91 L HA -0.016 4.320 4.340 -0.007 0.000 0.274 91 L C 1.018 177.862 176.870 -0.044 0.000 1.135 91 L CA 0.346 55.174 54.840 -0.021 0.000 0.870 91 L CB 0.439 42.486 42.059 -0.022 0.000 1.154 91 L HN 0.276 nan 8.230 nan 0.000 0.462 92 Q N 4.424 124.205 119.800 -0.031 0.000 2.292 92 Q HA 0.090 4.426 4.340 -0.007 0.000 0.235 92 Q C -0.306 175.679 176.000 -0.025 0.000 0.910 92 Q CA 0.280 56.065 55.803 -0.030 0.000 0.952 92 Q CB -0.439 28.289 28.738 -0.018 0.000 1.089 92 Q HN 0.501 nan 8.270 nan 0.000 0.431 93 K N -0.660 119.713 120.400 -0.046 0.000 2.636 93 K HA 0.159 4.475 4.320 -0.007 0.000 0.268 93 K C -1.624 174.963 176.600 -0.021 0.000 0.958 93 K CA -0.585 55.706 56.287 0.007 0.000 0.875 93 K CB 0.673 33.194 32.500 0.035 0.000 1.382 93 K HN 0.077 nan 8.250 nan 0.000 0.405 94 H N 2.116 121.196 119.070 0.017 0.000 2.848 94 H HA 0.016 4.568 4.556 -0.007 0.000 0.341 94 H C 1.397 176.734 175.328 0.015 0.000 1.060 94 H CA 0.266 56.325 56.048 0.019 0.000 1.444 94 H CB 0.912 30.686 29.762 0.020 0.000 1.446 94 H HN 0.386 nan 8.280 nan 0.000 0.583 95 V N 2.840 122.815 119.914 0.102 0.000 2.233 95 V HA -0.337 3.779 4.120 -0.007 0.000 0.252 95 V C 1.265 177.398 176.094 0.066 0.000 1.063 95 V CA 2.258 64.595 62.300 0.062 0.000 1.032 95 V CB -0.444 31.403 31.823 0.040 0.000 0.645 95 V HN 0.832 nan 8.190 nan 0.000 0.446 96 E N -0.190 120.055 120.200 0.074 0.000 2.381 96 E HA -0.016 4.330 4.350 -0.007 0.000 0.198 96 E C 1.184 177.812 176.600 0.048 0.000 1.204 96 E CA 0.436 56.867 56.400 0.051 0.000 0.998 96 E CB -0.322 29.402 29.700 0.040 0.000 1.080 96 E HN 0.551 nan 8.360 nan 0.000 0.481 97 K N -0.234 120.204 120.400 0.063 0.000 2.517 97 K HA 0.220 4.536 4.320 -0.007 0.000 0.210 97 K C -0.294 176.333 176.600 0.046 0.000 1.166 97 K CA -0.141 56.178 56.287 0.054 0.000 1.030 97 K CB 0.782 33.330 32.500 0.079 0.000 0.974 97 K HN 0.105 nan 8.250 nan 0.000 0.585 98 L N 2.554 123.804 121.223 0.045 0.000 2.305 98 L HA 0.175 4.510 4.340 -0.007 0.000 0.281 98 L C 0.833 177.723 176.870 0.033 0.000 1.085 98 L CA -0.503 54.359 54.840 0.038 0.000 0.813 98 L CB 1.067 43.150 42.059 0.039 0.000 1.157 98 L HN 0.142 nan 8.230 nan 0.000 0.436 99 T N -0.837 113.735 114.554 0.030 0.000 2.855 99 T HA 0.004 4.350 4.350 -0.007 0.000 0.314 99 T C 1.295 176.014 174.700 0.032 0.000 1.077 99 T CA -0.710 61.407 62.100 0.027 0.000 1.095 99 T CB 1.015 69.897 68.868 0.024 0.000 0.987 99 T HN 0.470 nan 8.240 nan 0.000 0.546 100 K N 1.772 122.189 120.400 0.029 0.000 2.152 100 K HA 0.010 4.326 4.320 -0.007 0.000 0.206 100 K C 2.404 179.027 176.600 0.039 0.000 1.048 100 K CA 1.305 57.610 56.287 0.031 0.000 0.933 100 K CB -1.125 31.391 32.500 0.026 0.000 0.721 100 K HN 0.895 nan 8.250 nan 0.000 0.447 101 G N -0.133 108.691 108.800 0.041 0.000 2.985 101 G HA2 0.328 4.284 3.960 -0.007 0.000 0.209 101 G HA3 0.328 4.284 3.960 -0.007 0.000 0.209 101 G C 0.544 175.484 174.900 0.067 0.000 1.165 101 G CA 0.266 45.396 45.100 0.051 0.000 0.776 101 G HN 0.594 nan 8.290 nan 0.000 0.541 102 A N -0.087 122.772 122.820 0.064 0.000 2.492 102 A HA 0.659 4.975 4.320 -0.007 0.000 0.236 102 A C 0.454 178.098 177.584 0.101 0.000 1.078 102 A CA 0.741 52.827 52.037 0.081 0.000 0.773 102 A CB 0.359 19.396 19.000 0.063 0.000 1.023 102 A HN 1.344 nan 8.150 nan 0.000 0.504 103 A N 0.638 123.538 122.820 0.132 0.000 2.574 103 A HA 0.636 4.952 4.320 -0.007 0.000 0.297 103 A C -0.797 176.851 177.584 0.106 0.000 1.062 103 A CA -0.484 51.615 52.037 0.105 0.000 0.686 103 A CB 0.897 19.923 19.000 0.044 0.000 1.285 103 A HN 0.733 nan 8.150 nan 0.000 0.403 104 I N 1.767 122.367 120.570 0.050 0.000 2.321 104 I HA 0.375 4.541 4.170 -0.007 0.000 0.291 104 I C -1.078 175.011 176.117 -0.046 0.000 0.998 104 I CA -0.164 61.149 61.300 0.022 0.000 1.227 104 I CB 0.951 38.960 38.000 0.016 0.000 1.368 104 I HN 0.546 nan 8.210 nan 0.000 0.466 105 F N 5.779 125.718 119.950 -0.018 0.000 2.422 105 F HA 0.505 5.048 4.527 0.028 0.000 0.333 105 F C -0.317 175.365 175.800 -0.196 0.000 1.095 105 F CA -0.357 57.723 58.000 0.133 0.000 1.038 105 F CB 1.194 40.378 39.000 0.308 0.000 1.156 105 F HN 0.192 nan 8.300 nan 0.000 0.483 106 F N 1.389 121.602 119.950 0.438 0.000 2.499 106 F HA 0.392 4.916 4.527 -0.005 0.000 0.333 106 F C -0.390 175.621 175.800 0.350 0.000 1.138 106 F CA -0.781 57.393 58.000 0.289 0.000 0.945 106 F CB 1.447 40.550 39.000 0.173 0.000 1.181 106 F HN 0.369 nan 8.300 nan 0.000 0.435 107 E N 3.402 123.840 120.200 0.398 0.000 2.165 107 E HA 0.233 4.579 4.350 -0.007 0.000 0.266 107 E C -1.352 175.386 176.600 0.230 0.000 0.889 107 E CA -0.899 55.707 56.400 0.343 0.000 0.756 107 E CB 2.196 32.045 29.700 0.248 0.000 1.131 107 E HN 0.456 nan 8.360 nan 0.000 0.411 108 F N 3.854 123.885 119.950 0.134 0.000 2.444 108 F HA 0.222 4.742 4.527 -0.011 0.000 0.360 108 F C -0.227 175.591 175.800 0.030 0.000 1.106 108 F CA -0.100 57.942 58.000 0.070 0.000 1.170 108 F CB 0.303 39.357 39.000 0.090 0.000 1.113 108 F HN 0.158 nan 8.300 nan 0.000 0.521 109 K N 5.853 125.892 120.400 -0.602 0.000 2.259 109 K HA 0.428 4.744 4.320 -0.007 0.000 0.252 109 K C -1.302 175.002 176.600 -0.493 0.000 0.936 109 K CA -0.886 55.102 56.287 -0.498 0.000 0.810 109 K CB 2.002 34.033 32.500 -0.781 0.000 1.143 109 K HN 0.823 nan 8.250 nan 0.000 0.427 110 H N -1.300 117.591 119.070 -0.298 0.000 2.985 110 H HA 0.303 4.855 4.556 -0.007 0.000 0.360 110 H C -1.699 173.601 175.328 -0.047 0.000 1.221 110 H CA -1.102 54.872 56.048 -0.123 0.000 1.121 110 H CB 0.888 30.652 29.762 0.004 0.000 1.854 110 H HN 0.502 nan 8.280 nan 0.000 0.551 111 Y N 2.170 122.403 120.300 -0.112 0.000 2.365 111 Y HA 0.263 4.808 4.550 -0.009 0.000 0.340 111 Y C -0.559 175.202 175.900 -0.232 0.000 1.016 111 Y CA -1.014 56.971 58.100 -0.192 0.000 1.196 111 Y CB 0.871 39.306 38.460 -0.041 0.000 1.167 111 Y HN 0.485 nan 8.280 nan 0.000 0.509 112 K N 9.248 129.043 120.400 -1.009 0.000 2.262 112 K HA 0.163 4.479 4.320 -0.007 0.000 0.288 112 K C -2.015 174.063 176.600 -0.871 0.000 1.090 112 K CA -1.799 54.023 56.287 -0.774 0.000 0.918 112 K CB 0.995 33.056 32.500 -0.733 0.000 1.139 112 K HN 0.546 nan 8.250 nan 0.000 0.462 113 P HA -0.224 nan 4.420 nan 0.000 0.217 113 P C 0.813 178.032 177.300 -0.134 0.000 1.162 113 P CA 1.706 64.664 63.100 -0.238 0.000 0.901 113 P CB 0.359 32.045 31.700 -0.023 0.000 0.793 114 K N -0.640 119.707 120.400 -0.088 0.000 2.021 114 K HA -0.011 4.305 4.320 -0.007 0.000 0.205 114 K C 1.853 178.458 176.600 0.009 0.000 1.047 114 K CA 0.946 57.224 56.287 -0.015 0.000 0.943 114 K CB -0.253 32.250 32.500 0.005 0.000 0.725 114 K HN -0.005 nan 8.250 nan 0.000 0.439 115 K N 1.191 121.611 120.400 0.034 0.000 2.574 115 K HA 0.002 4.318 4.320 -0.007 0.000 0.193 115 K C -0.157 176.566 176.600 0.206 0.000 1.035 115 K CA 0.282 56.659 56.287 0.151 0.000 0.982 115 K CB -0.067 32.647 32.500 0.357 0.000 0.795 115 K HN 0.192 nan 8.250 nan 0.000 0.491 116 R N 0.430 120.951 120.500 0.036 0.000 3.251 116 R HA -0.211 4.125 4.340 -0.007 0.000 0.249 116 R C -0.399 176.070 176.300 0.283 0.000 0.949 116 R CA 0.933 57.087 56.100 0.090 0.000 0.645 116 R CB -2.147 28.269 30.300 0.193 0.000 1.065 116 R HN 0.272 nan 8.270 nan 0.000 0.452 117 F N -4.145 115.705 119.950 -0.165 0.000 2.779 117 F HA 0.541 5.055 4.527 -0.020 0.000 0.316 117 F C -0.770 175.032 175.800 0.003 0.000 1.164 117 F CA -1.255 56.762 58.000 0.029 0.000 0.924 117 F CB 1.207 40.205 39.000 -0.004 0.000 1.348 117 F HN -0.216 nan 8.300 nan 0.000 0.467 118 T N 2.121 116.648 114.554 -0.045 0.000 2.749 118 T HA 0.616 4.962 4.350 -0.007 0.000 0.287 118 T C -0.508 174.034 174.700 -0.262 0.000 0.970 118 T CA -0.358 61.637 62.100 -0.175 0.000 0.980 118 T CB 0.734 69.678 68.868 0.127 0.000 0.924 118 T HN 0.861 nan 8.240 nan 0.000 0.456 119 S N 2.167 117.550 115.700 -0.528 0.000 2.600 119 S HA 0.678 5.144 4.470 -0.007 0.000 0.300 119 S C -0.362 174.181 174.600 -0.095 0.000 1.087 119 S CA -0.917 57.151 58.200 -0.219 0.000 0.965 119 S CB 1.510 64.535 63.200 -0.291 0.000 1.089 119 S HN 0.447 nan 8.310 nan 0.000 0.496 120 T N 1.930 116.517 114.554 0.055 0.000 2.733 120 T HA 0.333 4.679 4.350 -0.007 0.000 0.294 120 T C 0.983 175.809 174.700 0.209 0.000 0.956 120 T CA -0.667 61.505 62.100 0.120 0.000 0.987 120 T CB 1.250 70.178 68.868 0.100 0.000 0.920 120 T HN 0.838 nan 8.240 nan 0.000 0.470 121 K N 2.193 122.796 120.400 0.339 0.000 2.067 121 K HA 0.060 4.376 4.320 -0.007 0.000 0.203 121 K C 0.588 177.342 176.600 0.256 0.000 1.048 121 K CA 0.648 57.133 56.287 0.328 0.000 0.954 121 K CB 0.140 32.872 32.500 0.385 0.000 0.737 121 K HN 0.807 nan 8.250 nan 0.000 0.444 122 C N -1.535 117.949 119.300 0.306 0.000 3.320 122 C HA 0.774 5.230 4.460 -0.007 0.000 0.335 122 C C -1.216 174.041 174.990 0.445 0.000 1.430 122 C CA -1.610 57.588 59.018 0.300 0.000 1.271 122 C CB 0.698 28.490 27.740 0.086 0.000 1.609 122 C HN 0.405 nan 8.230 nan 0.000 0.457 123 F N -0.673 119.418 119.950 0.235 0.000 2.613 123 F HA 0.972 5.519 4.527 0.035 0.000 0.310 123 F C -0.447 175.575 175.800 0.370 0.000 1.085 123 F CA -0.954 57.242 58.000 0.326 0.000 0.945 123 F CB 1.191 40.407 39.000 0.360 0.000 1.298 123 F HN 1.195 nan 8.300 nan 0.000 0.455 124 A N 2.321 125.417 122.820 0.460 0.000 2.435 124 A HA 0.909 5.224 4.320 -0.007 0.000 0.304 124 A C -1.738 176.160 177.584 0.523 0.000 1.064 124 A CA -0.670 51.529 52.037 0.269 0.000 0.727 124 A CB 1.318 20.358 19.000 0.067 0.000 1.284 124 A HN 1.302 nan 8.150 nan 0.000 0.415 125 F N -0.187 119.873 119.950 0.184 0.000 2.613 125 F HA 0.853 5.380 4.527 0.000 0.000 0.310 125 F C -0.808 174.996 175.800 0.007 0.000 1.085 125 F CA -1.293 56.700 58.000 -0.011 0.000 0.945 125 F CB 1.663 40.330 39.000 -0.554 0.000 1.298 125 F HN 0.713 nan 8.300 nan 0.000 0.455 126 M N 0.408 120.056 119.600 0.080 0.000 2.457 126 M HA 0.676 5.152 4.480 -0.007 0.000 0.300 126 M C -1.814 174.547 176.300 0.101 0.000 1.141 126 M CA -0.555 54.742 55.300 -0.004 0.000 0.901 126 M CB 2.770 35.390 32.600 0.033 0.000 1.687 126 M HN 0.718 nan 8.290 nan 0.000 0.449 127 E N 2.452 122.699 120.200 0.078 0.000 2.227 127 E HA 0.350 4.696 4.350 -0.007 0.000 0.268 127 E C 0.478 177.114 176.600 0.059 0.000 0.990 127 E CA -0.951 55.511 56.400 0.103 0.000 0.856 127 E CB 1.413 31.189 29.700 0.127 0.000 1.159 127 E HN 0.753 nan 8.360 nan 0.000 0.401 128 M N 1.511 121.147 119.600 0.060 0.000 2.124 128 M HA -0.262 4.214 4.480 -0.007 0.000 0.253 128 M C 1.425 177.741 176.300 0.026 0.000 1.077 128 M CA 2.109 57.434 55.300 0.042 0.000 1.085 128 M CB -1.455 31.170 32.600 0.042 0.000 1.320 128 M HN 0.603 nan 8.290 nan 0.000 0.404 129 D N -0.658 119.757 120.400 0.025 0.000 2.378 129 D HA -0.126 4.510 4.640 -0.007 0.000 0.222 129 D C 1.003 177.301 176.300 -0.003 0.000 0.980 129 D CA 0.820 54.827 54.000 0.011 0.000 0.907 129 D CB -0.396 40.412 40.800 0.013 0.000 0.899 129 D HN 0.547 nan 8.370 nan 0.000 0.527 130 E N -0.099 120.098 120.200 -0.005 0.000 2.476 130 E HA 0.177 4.522 4.350 -0.007 0.000 0.196 130 E C 0.181 176.764 176.600 -0.029 0.000 1.029 130 E CA -0.239 56.144 56.400 -0.028 0.000 0.896 130 E CB 0.566 30.241 29.700 -0.042 0.000 1.012 130 E HN 0.443 nan 8.360 nan 0.000 0.475 131 I N 4.060 124.621 120.570 -0.014 0.000 2.278 131 I HA 0.067 4.232 4.170 -0.007 0.000 0.296 131 I C 0.007 176.105 176.117 -0.031 0.000 1.121 131 I CA 0.098 61.388 61.300 -0.017 0.000 1.267 131 I CB -0.105 37.895 38.000 -0.001 0.000 1.447 131 I HN -0.091 nan 8.210 nan 0.000 0.509 132 K N 7.550 127.919 120.400 -0.052 0.000 2.536 132 K HA 0.601 4.917 4.320 -0.007 0.000 0.269 132 K C -3.146 173.401 176.600 -0.089 0.000 0.965 132 K CA -1.869 54.383 56.287 -0.059 0.000 0.860 132 K CB 1.903 34.370 32.500 -0.055 0.000 1.423 132 K HN 0.009 nan 8.250 nan 0.000 0.438 133 P HA 0.203 nan 4.420 nan 0.000 0.272 133 P C 0.188 177.381 177.300 -0.177 0.000 1.223 133 P CA 0.731 63.767 63.100 -0.108 0.000 0.784 133 P CB 0.575 32.249 31.700 -0.042 0.000 0.923 134 G N 1.789 110.370 108.800 -0.365 0.000 2.555 134 G HA2 -0.044 3.912 3.960 -0.007 0.000 0.686 134 G HA3 -0.044 3.912 3.960 -0.007 0.000 0.686 134 G C -3.175 171.358 174.900 -0.613 0.000 1.275 134 G CA -0.847 43.971 45.100 -0.472 0.000 0.871 134 G HN 0.559 nan 8.290 nan 0.000 0.603 135 P HA 0.514 nan 4.420 nan 0.000 0.271 135 P C -0.171 177.017 177.300 -0.186 0.000 1.233 135 P CA -0.004 62.971 63.100 -0.208 0.000 0.789 135 P CB 1.194 32.891 31.700 -0.006 0.000 0.951 136 I N 0.368 120.834 120.570 -0.173 0.000 2.710 136 I HA 0.207 4.373 4.170 -0.007 0.000 0.290 136 I C -1.304 174.648 176.117 -0.274 0.000 1.318 136 I CA -1.125 60.051 61.300 -0.207 0.000 1.045 136 I CB 2.239 40.124 38.000 -0.192 0.000 1.307 136 I HN 0.071 nan 8.210 nan 0.000 0.424 137 V N 5.979 125.679 119.914 -0.357 0.000 2.384 137 V HA 0.643 4.758 4.120 -0.007 0.000 0.287 137 V C -0.303 175.530 176.094 -0.435 0.000 1.020 137 V CA -0.483 61.507 62.300 -0.516 0.000 0.850 137 V CB 1.338 32.712 31.823 -0.748 0.000 0.987 137 V HN 0.494 nan 8.190 nan 0.000 0.436 138 I N 4.349 124.724 120.570 -0.326 0.000 2.493 138 I HA 0.494 4.660 4.170 -0.007 0.000 0.298 138 I C 0.513 176.592 176.117 -0.062 0.000 0.998 138 I CA -0.699 60.461 61.300 -0.232 0.000 1.137 138 I CB 1.968 39.811 38.000 -0.261 0.000 1.310 138 I HN 0.844 nan 8.210 nan 0.000 0.445 139 E N 6.571 126.724 120.200 -0.079 0.000 2.369 139 E HA 0.354 4.700 4.350 -0.007 0.000 0.255 139 E C -1.265 175.065 176.600 -0.451 0.000 1.172 139 E CA -0.354 55.945 56.400 -0.169 0.000 0.932 139 E CB 1.376 30.893 29.700 -0.305 0.000 1.040 139 E HN 0.471 nan 8.360 nan 0.000 0.454 140 L N 1.557 122.448 121.223 -0.553 0.000 2.322 140 L HA 0.396 4.732 4.340 -0.007 0.000 0.281 140 L C -0.826 175.627 176.870 -0.696 0.000 1.014 140 L CA -1.036 53.494 54.840 -0.518 0.000 0.815 140 L CB 0.783 42.649 42.059 -0.321 0.000 1.247 140 L HN 0.498 nan 8.230 nan 0.000 0.421 141 Y N 1.294 121.323 120.300 -0.451 0.000 2.446 141 Y HA 0.358 4.902 4.550 -0.009 0.000 0.338 141 Y C 0.221 175.971 175.900 -0.250 0.000 1.055 141 Y CA -0.986 56.814 58.100 -0.501 0.000 1.101 141 Y CB 1.456 39.325 38.460 -0.984 0.000 1.221 141 Y HN 0.371 nan 8.280 nan 0.000 0.460 142 K N 2.832 123.325 120.400 0.155 0.000 2.350 142 K HA 0.108 4.423 4.320 -0.007 0.000 0.279 142 K C -0.025 176.782 176.600 0.346 0.000 1.027 142 K CA -0.543 55.865 56.287 0.201 0.000 0.969 142 K CB 0.566 33.148 32.500 0.138 0.000 0.954 142 K HN 0.611 nan 8.250 nan 0.000 0.474 143 K N 3.268 123.839 120.400 0.284 0.000 2.397 143 K HA 0.104 4.420 4.320 -0.007 0.000 0.265 143 K C -2.120 174.568 176.600 0.146 0.000 0.982 143 K CA -1.073 55.351 56.287 0.228 0.000 0.931 143 K CB -0.180 32.422 32.500 0.170 0.000 0.943 143 K HN 0.298 nan 8.250 nan 0.000 0.501 144 P HA 0.041 nan 4.420 nan 0.000 0.278 144 P C -0.754 176.412 177.300 -0.222 0.000 1.238 144 P CA -0.436 62.636 63.100 -0.047 0.000 0.794 144 P CB 0.830 32.485 31.700 -0.075 0.000 0.955 145 T N 2.150 116.403 114.554 -0.503 0.000 2.908 145 T HA 0.002 4.348 4.350 -0.007 0.000 0.301 145 T C 0.207 174.152 174.700 -1.259 0.000 1.019 145 T CA 0.547 61.849 62.100 -1.330 0.000 1.152 145 T CB -0.239 67.847 68.868 -1.304 0.000 0.966 145 T HN 0.409 nan 8.240 nan 0.000 0.540 146 D N 2.008 121.645 120.400 -1.271 0.000 2.454 146 D HA 0.222 4.858 4.640 -0.007 0.000 0.225 146 D C 0.212 176.120 176.300 -0.653 0.000 1.081 146 D CA -0.974 52.626 54.000 -0.667 0.000 0.864 146 D CB 0.197 40.838 40.800 -0.266 0.000 1.040 146 D HN 0.312 nan 8.370 nan 0.000 0.517 147 F N 2.130 121.768 119.950 -0.519 0.000 2.451 147 F HA 0.049 4.538 4.527 -0.064 0.000 0.299 147 F C 2.070 177.741 175.800 -0.215 0.000 1.101 147 F CA 0.729 58.303 58.000 -0.711 0.000 1.436 147 F CB -0.027 38.563 39.000 -0.684 0.000 1.074 147 F HN 0.304 nan 8.300 nan 0.000 0.553 148 K N 0.586 120.988 120.400 0.004 0.000 2.374 148 K HA 0.069 4.385 4.320 -0.007 0.000 0.196 148 K C 0.295 176.882 176.600 -0.021 0.000 1.023 148 K CA -0.113 56.188 56.287 0.024 0.000 1.103 148 K CB 0.178 32.672 32.500 -0.010 0.000 0.848 148 K HN -0.001 nan 8.250 nan 0.000 0.528 149 R N 1.074 121.540 120.500 -0.058 0.000 3.109 149 R HA -0.252 4.084 4.340 -0.007 0.000 0.241 149 R C -0.557 175.669 176.300 -0.123 0.000 0.882 149 R CA 0.983 56.975 56.100 -0.181 0.000 0.604 149 R CB -2.343 27.525 30.300 -0.721 0.000 1.040 149 R HN 0.274 nan 8.270 nan 0.000 0.480 150 K N 0.324 120.682 120.400 -0.069 0.000 2.313 150 K HA 0.181 4.497 4.320 -0.007 0.000 0.197 150 K C 0.272 176.852 176.600 -0.034 0.000 1.061 150 K CA 0.465 56.727 56.287 -0.041 0.000 0.980 150 K CB 0.524 33.007 32.500 -0.029 0.000 0.888 150 K HN 0.250 nan 8.250 nan 0.000 0.502 151 K N 1.666 122.046 120.400 -0.034 0.000 2.450 151 K HA 0.410 4.726 4.320 -0.007 0.000 0.257 151 K C -1.272 175.321 176.600 -0.013 0.000 0.953 151 K CA -0.318 55.957 56.287 -0.019 0.000 0.844 151 K CB 1.477 33.971 32.500 -0.009 0.000 1.103 151 K HN -0.074 nan 8.250 nan 0.000 0.429 152 L N 2.407 123.600 121.223 -0.051 0.000 2.408 152 L HA 0.429 4.764 4.340 -0.007 0.000 0.268 152 L C -0.624 176.258 176.870 0.019 0.000 0.986 152 L CA -1.084 53.687 54.840 -0.115 0.000 0.820 152 L CB 2.006 43.711 42.059 -0.589 0.000 1.303 152 L HN 0.297 nan 8.230 nan 0.000 0.411 153 Q N 2.833 122.717 119.800 0.139 0.000 2.341 153 Q HA 0.409 4.745 4.340 -0.007 0.000 0.268 153 Q C -0.850 175.306 176.000 0.260 0.000 1.013 153 Q CA -0.889 55.012 55.803 0.164 0.000 0.798 153 Q CB 2.696 31.504 28.738 0.115 0.000 1.253 153 Q HN 0.479 nan 8.270 nan 0.000 0.457 154 L N 3.454 124.806 121.223 0.215 0.000 2.513 154 L HA -0.073 4.263 4.340 -0.007 0.000 0.272 154 L C 0.981 177.831 176.870 -0.035 0.000 1.187 154 L CA 0.327 55.205 54.840 0.063 0.000 0.895 154 L CB 0.288 42.348 42.059 0.002 0.000 1.147 154 L HN 0.727 nan 8.230 nan 0.000 0.483 155 L N 3.928 125.071 121.223 -0.133 0.000 2.093 155 L HA 0.073 4.409 4.340 -0.007 0.000 0.208 155 L C 0.776 177.561 176.870 -0.141 0.000 1.085 155 L CA 1.769 56.534 54.840 -0.124 0.000 0.755 155 L CB -0.154 41.799 42.059 -0.176 0.000 0.904 155 L HN 0.834 nan 8.230 nan 0.000 0.435 156 T N -1.946 112.493 114.554 -0.191 0.000 3.225 156 T HA 0.182 4.528 4.350 -0.007 0.000 0.356 156 T C 0.188 174.764 174.700 -0.207 0.000 1.460 156 T CA -0.664 61.327 62.100 -0.180 0.000 1.126 156 T CB 0.995 69.741 68.868 -0.202 0.000 1.321 156 T HN 0.167 nan 8.240 nan 0.000 0.478 157 K N 1.684 121.994 120.400 -0.149 0.000 2.486 157 K HA 0.129 4.445 4.320 -0.007 0.000 0.194 157 K C 0.647 177.150 176.600 -0.161 0.000 1.033 157 K CA 0.350 56.556 56.287 -0.136 0.000 1.004 157 K CB 0.147 32.600 32.500 -0.078 0.000 0.798 157 K HN 0.382 nan 8.250 nan 0.000 0.495 158 K N 2.017 122.306 120.400 -0.186 0.000 2.355 158 K HA 0.014 4.330 4.320 -0.007 0.000 0.270 158 K C -2.057 174.369 176.600 -0.290 0.000 1.003 158 K CA -1.141 55.035 56.287 -0.184 0.000 0.957 158 K CB 0.314 32.710 32.500 -0.173 0.000 0.939 158 K HN -0.086 nan 8.250 nan 0.000 0.482 159 P HA 0.044 nan 4.420 nan 0.000 0.228 159 P C -0.940 176.270 177.300 -0.150 0.000 1.748 159 P CA 0.326 63.341 63.100 -0.142 0.000 0.909 159 P CB -0.152 31.620 31.700 0.119 0.000 1.882 160 L N 1.351 122.325 121.223 -0.416 0.000 2.295 160 L HA 0.420 4.756 4.340 -0.007 0.000 0.281 160 L C 0.072 176.709 176.870 -0.388 0.000 1.018 160 L CA -0.867 53.802 54.840 -0.285 0.000 0.841 160 L CB 0.413 42.248 42.059 -0.374 0.000 1.218 160 L HN 0.040 nan 8.230 nan 0.000 0.424 161 Y N 2.061 122.380 120.300 0.032 0.000 2.772 161 Y HA 0.580 5.125 4.550 -0.008 0.000 0.324 161 Y C -0.298 175.600 175.900 -0.004 0.000 1.169 161 Y CA -1.081 56.970 58.100 -0.082 0.000 1.198 161 Y CB 1.350 39.673 38.460 -0.227 0.000 1.402 161 Y HN 0.271 nan 8.280 nan 0.000 0.577 162 L N 0.970 122.222 121.223 0.047 0.000 2.282 162 L HA 0.449 4.785 4.340 -0.007 0.000 0.288 162 L C -1.465 175.310 176.870 -0.157 0.000 1.033 162 L CA -0.402 54.437 54.840 -0.002 0.000 0.807 162 L CB 0.222 42.202 42.059 -0.132 0.000 1.209 162 L HN 0.495 nan 8.230 nan 0.000 0.423 163 H N 5.559 124.615 119.070 -0.023 0.000 2.504 163 H HA 0.676 5.228 4.556 -0.007 0.000 0.322 163 H C -0.766 174.524 175.328 -0.065 0.000 1.055 163 H CA -0.267 55.755 56.048 -0.044 0.000 1.231 163 H CB 1.023 30.779 29.762 -0.009 0.000 1.417 163 H HN 0.540 nan 8.280 nan 0.000 0.472 164 L N 2.061 123.255 121.223 -0.049 0.000 2.309 164 L HA 0.543 4.879 4.340 -0.007 0.000 0.261 164 L C -0.671 176.212 176.870 0.022 0.000 1.021 164 L CA -0.976 53.839 54.840 -0.041 0.000 0.823 164 L CB 2.213 44.164 42.059 -0.181 0.000 1.366 164 L HN 0.620 nan 8.230 nan 0.000 0.423 165 H N 0.310 119.371 119.070 -0.015 0.000 2.759 165 H HA 0.387 4.939 4.556 -0.007 0.000 0.354 165 H C -1.418 173.911 175.328 0.003 0.000 1.074 165 H CA -0.370 55.676 56.048 -0.004 0.000 1.226 165 H CB 1.778 31.551 29.762 0.017 0.000 1.648 165 H HN 0.478 nan 8.280 nan 0.000 0.529 166 Q N 2.625 122.321 119.800 -0.173 0.000 2.282 166 Q HA 0.524 4.860 4.340 -0.007 0.000 0.260 166 Q C -0.924 175.072 176.000 -0.008 0.000 0.964 166 Q CA -0.977 54.793 55.803 -0.056 0.000 0.880 166 Q CB 2.202 30.881 28.738 -0.099 0.000 1.286 166 Q HN 0.553 nan 8.270 nan 0.000 0.445 167 S N 2.479 118.174 115.700 -0.008 0.000 2.659 167 S HA 0.445 4.911 4.470 -0.007 0.000 0.312 167 S C -1.028 173.357 174.600 -0.358 0.000 1.114 167 S CA -0.658 57.503 58.200 -0.066 0.000 1.063 167 S CB 0.618 63.864 63.200 0.077 0.000 0.996 167 S HN 0.326 nan 8.310 nan 0.000 0.478 168 L N 4.980 126.046 121.223 -0.261 0.000 2.272 168 L HA 0.443 4.779 4.340 -0.007 0.000 0.289 168 L C -0.169 176.581 176.870 -0.199 0.000 1.032 168 L CA -0.244 54.436 54.840 -0.268 0.000 0.810 168 L CB 0.426 42.428 42.059 -0.095 0.000 1.205 168 L HN 0.596 nan 8.230 nan 0.000 0.422 169 H N 3.828 122.918 119.070 0.033 0.000 2.476 169 H HA 0.471 5.023 4.556 -0.007 0.000 0.328 169 H C 0.110 175.464 175.328 0.043 0.000 1.073 169 H CA -0.835 55.234 56.048 0.035 0.000 1.229 169 H CB 1.376 31.156 29.762 0.030 0.000 1.432 169 H HN 0.530 nan 8.280 nan 0.000 0.477 170 K N 0.000 120.499 120.400 0.165 0.000 2.780 170 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 170 K CA 0.000 56.351 56.287 0.106 0.000 0.838 170 K CB 0.000 32.565 32.500 0.108 0.000 1.064 170 K HN 0.000 nan 8.250 nan 0.000 0.543