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 3pb3_1_A DATA FIRST_RESID 2 DATA SEQUENCE LILKGTKTVD LSKDELTEII GQFDRVHIDM GTGDGRNIYK LAINDQNTFY DATA SEQUENCE IGIDPVKENL FDISKKIIKK PSKGGLSNVV FVIAAAESMP FELKNIADSI DATA SEQUENCE SILFPWGTLL EYVIKPNRDI LSNVADMAKK EAHFEFVTTY SDXXXXXXXX DATA SEQUENCE XXXXXXXXKA YFLSEQYKAE LSNSGFRIDD VKELDNEYVK QFNSMWAKRL DATA SEQUENCE AFGRKRSFFR VSGHV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.921 176.870 0.085 0.000 1.165 2 L CA 0.000 54.882 54.840 0.070 0.000 0.813 2 L CB 0.000 42.102 42.059 0.072 0.000 0.961 3 I N -0.142 120.485 120.570 0.096 0.000 3.067 3 I HA 0.665 4.821 4.170 -0.024 0.000 0.312 3 I C -1.207 174.999 176.117 0.148 0.000 1.073 3 I CA -1.037 60.339 61.300 0.127 0.000 1.016 3 I CB 2.255 40.324 38.000 0.116 0.000 1.227 3 I HN 0.395 nan 8.210 nan 0.000 0.456 4 L N 3.031 124.375 121.223 0.201 0.000 2.295 4 L HA 0.516 4.841 4.340 -0.024 0.000 0.285 4 L C -0.526 176.459 176.870 0.192 0.000 1.035 4 L CA -0.729 54.242 54.840 0.218 0.000 0.806 4 L CB 1.243 43.478 42.059 0.294 0.000 1.214 4 L HN 0.528 nan 8.230 nan 0.000 0.426 5 K N 3.315 123.799 120.400 0.139 0.000 2.521 5 K HA 0.471 4.776 4.320 -0.024 0.000 0.248 5 K C 0.413 177.061 176.600 0.079 0.000 0.978 5 K CA 0.026 56.379 56.287 0.110 0.000 0.947 5 K CB 1.385 33.932 32.500 0.080 0.000 1.165 5 K HN 0.834 nan 8.250 nan 0.000 0.445 6 G N 2.466 111.325 108.800 0.098 0.000 2.561 6 G HA2 -0.420 3.525 3.960 -0.024 0.000 0.289 6 G HA3 -0.420 3.525 3.960 -0.024 0.000 0.289 6 G C 0.759 175.647 174.900 -0.020 0.000 1.169 6 G CA 0.826 45.951 45.100 0.042 0.000 0.980 6 G HN 0.531 nan 8.290 nan 0.000 0.550 7 T N -1.146 113.275 114.554 -0.222 0.000 3.086 7 T HA 0.426 4.761 4.350 -0.024 0.000 0.250 7 T C 0.757 175.246 174.700 -0.351 0.000 1.074 7 T CA 1.436 63.140 62.100 -0.660 0.000 0.988 7 T CB 0.215 68.500 68.868 -0.971 0.000 0.988 7 T HN 0.694 nan 8.240 nan 0.000 0.530 8 K N 1.752 122.090 120.400 -0.103 0.000 2.185 8 K HA 0.391 4.697 4.320 -0.024 0.000 0.269 8 K C -0.958 175.680 176.600 0.064 0.000 0.987 8 K CA -0.445 55.831 56.287 -0.018 0.000 0.865 8 K CB 1.067 33.557 32.500 -0.015 0.000 1.090 8 K HN -0.021 nan 8.250 nan 0.000 0.450 9 T N 3.622 118.227 114.554 0.085 0.000 2.780 9 T HA 0.301 4.637 4.350 -0.024 0.000 0.294 9 T C -0.346 174.399 174.700 0.075 0.000 0.949 9 T CA -0.642 61.519 62.100 0.101 0.000 1.074 9 T CB 0.660 69.593 68.868 0.107 0.000 0.910 9 T HN 0.477 nan 8.240 nan 0.000 0.501 10 V N 0.509 120.469 119.914 0.078 0.000 3.102 10 V HA 0.720 4.826 4.120 -0.024 0.000 0.312 10 V C -0.893 175.240 176.094 0.065 0.000 1.135 10 V CA -1.372 60.967 62.300 0.064 0.000 1.022 10 V CB 2.285 34.143 31.823 0.058 0.000 1.056 10 V HN 0.635 nan 8.190 nan 0.000 0.436 11 D N 1.012 121.445 120.400 0.056 0.000 2.225 11 D HA 0.578 5.203 4.640 -0.024 0.000 0.248 11 D C -0.943 175.385 176.300 0.047 0.000 1.096 11 D CA -0.103 53.929 54.000 0.053 0.000 0.863 11 D CB 1.602 42.434 40.800 0.053 0.000 1.156 11 D HN 0.762 nan 8.370 nan 0.000 0.450 12 L N 3.449 124.696 121.223 0.040 0.000 2.305 12 L HA 0.458 4.784 4.340 -0.024 0.000 0.284 12 L C -0.222 176.650 176.870 0.004 0.000 1.013 12 L CA -0.369 54.487 54.840 0.027 0.000 0.819 12 L CB 1.280 43.359 42.059 0.034 0.000 1.227 12 L HN 0.497 nan 8.230 nan 0.000 0.417 13 S N 3.048 118.752 115.700 0.007 0.000 2.652 13 S HA 0.315 4.770 4.470 -0.024 0.000 0.270 13 S C 1.043 175.619 174.600 -0.040 0.000 1.243 13 S CA -0.318 57.884 58.200 0.003 0.000 0.999 13 S CB 1.360 64.581 63.200 0.034 0.000 0.973 13 S HN 0.651 nan 8.310 nan 0.000 0.544 14 K N 0.888 121.253 120.400 -0.059 0.000 2.063 14 K HA -0.136 4.169 4.320 -0.024 0.000 0.208 14 K C 1.334 177.913 176.600 -0.034 0.000 1.048 14 K CA 2.151 58.386 56.287 -0.086 0.000 0.928 14 K CB -0.787 31.678 32.500 -0.057 0.000 0.713 14 K HN 0.709 nan 8.250 nan 0.000 0.442 15 D N 0.435 120.835 120.400 0.000 0.000 2.117 15 D HA -0.136 4.489 4.640 -0.024 0.000 0.197 15 D C 1.750 178.040 176.300 -0.017 0.000 0.987 15 D CA 1.120 55.119 54.000 -0.001 0.000 0.829 15 D CB -0.037 40.772 40.800 0.014 0.000 0.961 15 D HN 0.447 nan 8.370 nan 0.000 0.460 16 E N 0.215 120.407 120.200 -0.014 0.000 2.077 16 E HA -0.163 4.172 4.350 -0.024 0.000 0.193 16 E C 2.120 178.692 176.600 -0.046 0.000 0.989 16 E CA 0.352 56.740 56.400 -0.019 0.000 0.800 16 E CB -0.067 29.632 29.700 -0.003 0.000 0.746 16 E HN 0.088 nan 8.360 nan 0.000 0.452 17 L N 1.024 122.213 121.223 -0.057 0.000 1.994 17 L HA -0.166 4.160 4.340 -0.024 0.000 0.208 17 L C 2.234 179.026 176.870 -0.130 0.000 1.071 17 L CA 2.017 56.800 54.840 -0.095 0.000 0.745 17 L CB -0.864 41.149 42.059 -0.077 0.000 0.892 17 L HN 0.030 nan 8.230 nan 0.000 0.431 18 T N -0.419 114.084 114.554 -0.086 0.000 2.737 18 T HA -0.216 4.120 4.350 -0.024 0.000 0.269 18 T C 1.785 176.438 174.700 -0.079 0.000 1.040 18 T CA 1.500 63.556 62.100 -0.074 0.000 1.142 18 T CB -0.306 68.538 68.868 -0.040 0.000 0.861 18 T HN 0.427 nan 8.240 nan 0.000 0.456 19 E N 0.887 121.045 120.200 -0.071 0.000 2.051 19 E HA -0.117 4.218 4.350 -0.024 0.000 0.192 19 E C 2.237 178.785 176.600 -0.086 0.000 0.991 19 E CA 0.901 57.263 56.400 -0.063 0.000 0.799 19 E CB -0.135 29.540 29.700 -0.042 0.000 0.748 19 E HN 0.350 nan 8.360 nan 0.000 0.449 20 I N 1.761 122.251 120.570 -0.134 0.000 2.179 20 I HA -0.270 3.886 4.170 -0.024 0.000 0.242 20 I C 2.505 178.495 176.117 -0.211 0.000 1.088 20 I CA 0.733 61.921 61.300 -0.186 0.000 1.357 20 I CB -1.121 36.684 38.000 -0.325 0.000 1.051 20 I HN 0.150 nan 8.210 nan 0.000 0.409 21 I N 1.414 121.795 120.570 -0.314 0.000 2.399 21 I HA -0.214 3.942 4.170 -0.024 0.000 0.254 21 I C 2.679 178.812 176.117 0.027 0.000 1.146 21 I CA 1.457 62.652 61.300 -0.174 0.000 1.412 21 I CB -2.061 35.852 38.000 -0.145 0.000 1.076 21 I HN 0.211 nan 8.210 nan 0.000 0.432 22 G N 0.478 109.256 108.800 -0.036 0.000 2.450 22 G HA2 -0.261 3.684 3.960 -0.024 0.000 0.220 22 G HA3 -0.261 3.684 3.960 -0.024 0.000 0.220 22 G C 1.429 176.266 174.900 -0.105 0.000 1.130 22 G CA 0.349 45.419 45.100 -0.050 0.000 0.760 22 G HN 0.393 nan 8.290 nan 0.000 0.557 23 Q N -0.566 119.102 119.800 -0.220 0.000 2.482 23 Q HA 0.259 4.585 4.340 -0.024 0.000 0.209 23 Q C -0.556 174.969 176.000 -0.792 0.000 0.961 23 Q CA 0.250 55.733 55.803 -0.533 0.000 0.945 23 Q CB 0.014 28.308 28.738 -0.739 0.000 1.012 23 Q HN 0.518 nan 8.270 nan 0.000 0.515 24 F N -1.303 118.634 119.950 -0.022 0.000 2.563 24 F HA 0.310 4.821 4.527 -0.026 0.000 0.316 24 F C 0.677 176.475 175.800 -0.003 0.000 1.076 24 F CA -1.204 56.801 58.000 0.008 0.000 0.921 24 F CB 1.671 40.704 39.000 0.055 0.000 1.209 24 F HN -0.229 nan 8.300 nan 0.000 0.462 25 D N 0.496 121.006 120.400 0.182 0.000 2.305 25 D HA 0.090 4.715 4.640 -0.024 0.000 0.206 25 D C 0.400 176.755 176.300 0.091 0.000 0.974 25 D CA 1.006 55.064 54.000 0.098 0.000 0.871 25 D CB 0.363 41.202 40.800 0.065 0.000 0.947 25 D HN 0.418 nan 8.370 nan 0.000 0.516 26 R N -0.454 120.110 120.500 0.107 0.000 2.837 26 R HA 0.644 4.969 4.340 -0.024 0.000 0.271 26 R C -1.179 175.135 176.300 0.024 0.000 0.993 26 R CA -0.802 55.329 56.100 0.052 0.000 0.931 26 R CB 2.941 33.253 30.300 0.020 0.000 1.206 26 R HN -0.270 nan 8.270 nan 0.000 0.474 27 V N 1.444 121.365 119.914 0.012 0.000 2.531 27 V HA 0.268 4.374 4.120 -0.024 0.000 0.301 27 V C -1.055 175.027 176.094 -0.020 0.000 1.034 27 V CA -0.807 61.490 62.300 -0.005 0.000 0.865 27 V CB 1.552 33.408 31.823 0.055 0.000 0.995 27 V HN 0.710 nan 8.190 nan 0.000 0.424 28 H N 4.466 123.397 119.070 -0.233 0.000 2.489 28 H HA 0.704 5.244 4.556 -0.025 0.000 0.343 28 H C -0.982 174.337 175.328 -0.015 0.000 1.086 28 H CA -0.499 55.474 56.048 -0.126 0.000 1.198 28 H CB 1.398 31.031 29.762 -0.215 0.000 1.490 28 H HN 0.596 nan 8.280 nan 0.000 0.504 29 I N 4.085 124.378 120.570 -0.462 0.000 2.354 29 I HA 0.151 4.307 4.170 -0.024 0.000 0.292 29 I C -0.613 175.337 176.117 -0.278 0.000 0.989 29 I CA -0.621 60.543 61.300 -0.226 0.000 1.188 29 I CB 1.513 39.468 38.000 -0.077 0.000 1.342 29 I HN 0.649 nan 8.210 nan 0.000 0.457 30 D N 6.863 127.277 120.400 0.024 0.000 2.441 30 D HA 0.349 4.975 4.640 -0.024 0.000 0.231 30 D C -0.587 175.793 176.300 0.133 0.000 1.073 30 D CA -0.548 53.543 54.000 0.152 0.000 0.850 30 D CB 1.085 42.063 40.800 0.296 0.000 1.062 30 D HN 0.235 nan 8.370 nan 0.000 0.524 31 M N 3.279 122.947 119.600 0.114 0.000 2.180 31 M HA 0.475 4.941 4.480 -0.024 0.000 0.358 31 M C 0.834 177.193 176.300 0.099 0.000 1.233 31 M CA 0.126 55.485 55.300 0.099 0.000 1.114 31 M CB 0.916 33.566 32.600 0.083 0.000 1.594 31 M HN 0.523 nan 8.290 nan 0.000 0.467 32 G N 3.161 112.014 108.800 0.088 0.000 2.298 32 G HA2 -0.249 3.696 3.960 -0.024 0.000 0.287 32 G HA3 -0.249 3.696 3.960 -0.024 0.000 0.287 32 G C 0.546 175.500 174.900 0.091 0.000 1.075 32 G CA 0.583 45.728 45.100 0.076 0.000 0.960 32 G HN 0.969 nan 8.290 nan 0.000 0.502 33 T N -0.882 113.734 114.554 0.104 0.000 2.962 33 T HA 0.325 4.661 4.350 -0.024 0.000 0.270 33 T C 2.409 177.160 174.700 0.085 0.000 1.088 33 T CA 2.612 64.794 62.100 0.135 0.000 1.127 33 T CB -0.497 68.492 68.868 0.202 0.000 0.883 33 T HN 2.406 nan 8.240 nan 0.000 0.493 34 G N 1.460 110.268 108.800 0.014 0.000 2.523 34 G HA2 -0.368 3.577 3.960 -0.024 0.000 0.271 34 G HA3 -0.368 3.577 3.960 -0.024 0.000 0.271 34 G C 0.375 175.218 174.900 -0.095 0.000 1.146 34 G CA 0.571 45.645 45.100 -0.042 0.000 0.961 34 G HN 0.587 nan 8.290 nan 0.000 0.549 35 D N 1.375 121.733 120.400 -0.071 0.000 2.363 35 D HA 0.374 4.999 4.640 -0.024 0.000 0.226 35 D C 1.935 178.149 176.300 -0.144 0.000 1.020 35 D CA 1.538 55.468 54.000 -0.116 0.000 0.892 35 D CB -0.430 40.330 40.800 -0.068 0.000 0.900 35 D HN 2.240 nan 8.370 nan 0.000 0.531 36 G N 0.578 109.331 108.800 -0.079 0.000 2.179 36 G HA2 -0.419 3.526 3.960 -0.024 0.000 0.260 36 G HA3 -0.419 3.526 3.960 -0.024 0.000 0.260 36 G C 1.312 176.339 174.900 0.211 0.000 0.977 36 G CA 0.342 45.465 45.100 0.038 0.000 0.641 36 G HN 0.434 nan 8.290 nan 0.000 0.533 37 R N 0.013 120.583 120.500 0.117 0.000 2.090 37 R HA 0.007 4.332 4.340 -0.024 0.000 0.228 37 R C 2.311 178.716 176.300 0.175 0.000 1.110 37 R CA 1.264 57.437 56.100 0.123 0.000 0.973 37 R CB -0.305 30.022 30.300 0.046 0.000 0.869 37 R HN 0.396 nan 8.270 nan 0.000 0.440 38 N N 1.093 119.904 118.700 0.186 0.000 2.084 38 N HA -0.135 4.591 4.740 -0.024 0.000 0.190 38 N C 1.806 177.403 175.510 0.145 0.000 1.030 38 N CA 1.136 54.316 53.050 0.217 0.000 0.849 38 N CB -0.136 38.527 38.487 0.294 0.000 1.012 38 N HN 0.184 nan 8.380 nan 0.000 0.423 39 I N 0.001 120.669 120.570 0.164 0.000 2.315 39 I HA -0.282 3.873 4.170 -0.024 0.000 0.248 39 I C 2.045 178.112 176.117 -0.083 0.000 1.117 39 I CA 0.792 62.117 61.300 0.042 0.000 1.404 39 I CB -0.136 37.972 38.000 0.180 0.000 1.071 39 I HN 0.114 nan 8.210 nan 0.000 0.419 40 Y N 1.777 122.070 120.300 -0.011 0.000 2.165 40 Y HA -0.359 4.177 4.550 -0.024 0.000 0.286 40 Y C 2.650 178.482 175.900 -0.114 0.000 1.155 40 Y CA 2.152 60.228 58.100 -0.040 0.000 1.164 40 Y CB -0.125 38.364 38.460 0.047 0.000 0.978 40 Y HN 0.005 nan 8.280 nan 0.000 0.513 41 K N 0.095 120.554 120.400 0.097 0.000 2.057 41 K HA -0.156 4.149 4.320 -0.024 0.000 0.206 41 K C 1.969 178.458 176.600 -0.185 0.000 1.050 41 K CA 1.620 57.904 56.287 -0.004 0.000 0.935 41 K CB -0.317 32.193 32.500 0.016 0.000 0.715 41 K HN 0.412 nan 8.250 nan 0.000 0.439 42 L N 0.533 121.579 121.223 -0.295 0.000 2.042 42 L HA -0.182 4.144 4.340 -0.024 0.000 0.210 42 L C 2.670 179.124 176.870 -0.693 0.000 1.076 42 L CA 1.356 55.899 54.840 -0.494 0.000 0.749 42 L CB -0.617 41.040 42.059 -0.671 0.000 0.893 42 L HN 0.294 nan 8.230 nan 0.000 0.432 43 A N -0.033 122.282 122.820 -0.841 0.000 1.898 43 A HA -0.181 4.124 4.320 -0.024 0.000 0.216 43 A C 2.262 179.663 177.584 -0.305 0.000 1.181 43 A CA 1.355 53.034 52.037 -0.598 0.000 0.620 43 A CB -0.631 18.053 19.000 -0.526 0.000 0.819 43 A HN 0.372 nan 8.150 nan 0.000 0.442 44 I N -0.274 120.079 120.570 -0.360 0.000 2.614 44 I HA -0.213 3.942 4.170 -0.024 0.000 0.258 44 I C 1.387 177.433 176.117 -0.118 0.000 1.189 44 I CA 1.249 62.405 61.300 -0.240 0.000 1.462 44 I CB -0.161 37.694 38.000 -0.242 0.000 1.092 44 I HN 0.402 nan 8.210 nan 0.000 0.442 45 N N -0.257 118.371 118.700 -0.121 0.000 2.280 45 N HA -0.024 4.701 4.740 -0.024 0.000 0.192 45 N C -0.510 174.990 175.510 -0.017 0.000 1.109 45 N CA 0.093 53.104 53.050 -0.065 0.000 0.855 45 N CB 0.444 38.884 38.487 -0.079 0.000 0.974 45 N HN 0.119 nan 8.380 nan 0.000 0.482 46 D N -0.028 120.382 120.400 0.017 0.000 2.337 46 D HA 0.090 4.715 4.640 -0.024 0.000 0.238 46 D C -0.243 176.160 176.300 0.172 0.000 1.331 46 D CA -0.274 53.790 54.000 0.106 0.000 0.967 46 D CB 0.514 41.415 40.800 0.168 0.000 1.382 46 D HN -0.194 nan 8.370 nan 0.000 0.549 47 Q N 1.500 121.388 119.800 0.146 0.000 2.365 47 Q HA 0.125 4.451 4.340 -0.024 0.000 0.203 47 Q C 0.547 176.743 176.000 0.326 0.000 0.929 47 Q CA 0.223 56.157 55.803 0.218 0.000 0.948 47 Q CB 0.046 28.873 28.738 0.149 0.000 1.043 47 Q HN 0.574 nan 8.270 nan 0.000 0.505 48 N N -0.066 118.793 118.700 0.266 0.000 2.204 48 N HA 0.042 4.767 4.740 -0.024 0.000 0.219 48 N C -0.685 175.007 175.510 0.304 0.000 1.151 48 N CA 0.068 53.295 53.050 0.295 0.000 0.867 48 N CB 0.738 39.310 38.487 0.142 0.000 1.043 48 N HN -0.088 nan 8.380 nan 0.000 0.516 49 T N 0.291 114.962 114.554 0.194 0.000 2.829 49 T HA 0.279 4.614 4.350 -0.024 0.000 0.280 49 T C -1.154 173.308 174.700 -0.396 0.000 0.999 49 T CA -0.402 61.633 62.100 -0.108 0.000 0.983 49 T CB 1.507 70.162 68.868 -0.356 0.000 0.968 49 T HN 0.018 nan 8.240 nan 0.000 0.446 50 F N 3.559 123.104 119.950 -0.676 0.000 2.411 50 F HA 0.520 5.031 4.527 -0.026 0.000 0.355 50 F C -1.081 174.370 175.800 -0.582 0.000 1.117 50 F CA -1.171 56.333 58.000 -0.826 0.000 1.139 50 F CB 0.380 38.938 39.000 -0.737 0.000 1.120 50 F HN 0.504 nan 8.300 nan 0.000 0.493 51 Y N 6.628 126.415 120.300 -0.856 0.000 2.328 51 Y HA 0.509 5.043 4.550 -0.028 0.000 0.337 51 Y C -0.122 175.406 175.900 -0.620 0.000 1.008 51 Y CA -0.636 57.166 58.100 -0.496 0.000 1.129 51 Y CB 1.080 39.341 38.460 -0.333 0.000 1.185 51 Y HN 0.332 nan 8.280 nan 0.000 0.476 52 I N 3.418 123.898 120.570 -0.150 0.000 2.382 52 I HA 0.417 4.573 4.170 -0.024 0.000 0.285 52 I C 0.351 176.493 176.117 0.041 0.000 1.007 52 I CA -0.566 60.675 61.300 -0.098 0.000 1.142 52 I CB 1.438 39.440 38.000 0.003 0.000 1.289 52 I HN 0.771 nan 8.210 nan 0.000 0.453 53 G N 7.521 116.371 108.800 0.084 0.000 2.335 53 G HA2 0.730 4.675 3.960 -0.024 0.000 0.316 53 G HA3 0.730 4.675 3.960 -0.024 0.000 0.316 53 G C -0.627 174.439 174.900 0.277 0.000 1.129 53 G CA -0.382 44.882 45.100 0.274 0.000 0.899 53 G HN 0.499 nan 8.290 nan 0.000 0.448 54 I N 2.107 122.789 120.570 0.186 0.000 2.433 54 I HA 0.458 4.614 4.170 -0.024 0.000 0.292 54 I C -0.937 175.243 176.117 0.105 0.000 1.001 54 I CA -0.654 60.728 61.300 0.137 0.000 1.119 54 I CB 2.278 40.337 38.000 0.098 0.000 1.289 54 I HN 0.293 nan 8.210 nan 0.000 0.438 55 D N 7.458 127.904 120.400 0.077 0.000 2.886 55 D HA 0.214 4.840 4.640 -0.024 0.000 0.216 55 D C -2.373 173.936 176.300 0.015 0.000 1.256 55 D CA -1.175 52.844 54.000 0.031 0.000 0.844 55 D CB 3.652 44.447 40.800 -0.009 0.000 1.669 55 D HN 0.148 nan 8.370 nan 0.000 0.513 56 P HA 0.030 nan 4.420 nan 0.000 0.241 56 P C 0.481 177.763 177.300 -0.030 0.000 1.191 56 P CA 0.219 63.321 63.100 0.003 0.000 0.771 56 P CB 0.528 32.236 31.700 0.012 0.000 0.929 57 V N 2.908 122.784 119.914 -0.063 0.000 2.270 57 V HA 0.097 4.203 4.120 -0.024 0.000 0.263 57 V C 1.898 177.881 176.094 -0.184 0.000 1.066 57 V CA -0.366 61.865 62.300 -0.115 0.000 0.857 57 V CB 0.492 32.241 31.823 -0.124 0.000 1.099 57 V HN 0.123 nan 8.190 nan 0.000 0.476 58 K N 2.473 122.756 120.400 -0.195 0.000 2.148 58 K HA -0.135 4.171 4.320 -0.024 0.000 0.204 58 K C 1.276 177.435 176.600 -0.735 0.000 1.050 58 K CA 1.368 57.489 56.287 -0.278 0.000 0.942 58 K CB 0.208 32.653 32.500 -0.091 0.000 0.724 58 K HN 0.487 nan 8.250 nan 0.000 0.446 59 E N 1.321 121.056 120.200 -0.776 0.000 2.110 59 E HA -0.114 4.222 4.350 -0.024 0.000 0.193 59 E C 1.355 177.501 176.600 -0.757 0.000 0.988 59 E CA 1.167 56.906 56.400 -1.102 0.000 0.804 59 E CB -0.119 29.285 29.700 -0.494 0.000 0.745 59 E HN 0.375 nan 8.360 nan 0.000 0.458 60 N N -0.316 118.114 118.700 -0.450 0.000 2.521 60 N HA 0.015 4.741 4.740 -0.024 0.000 0.188 60 N C 0.838 176.180 175.510 -0.279 0.000 1.146 60 N CA 0.455 53.331 53.050 -0.289 0.000 0.893 60 N CB 0.281 38.639 38.487 -0.215 0.000 0.975 60 N HN 0.196 nan 8.380 nan 0.000 0.451 61 L N -0.943 120.063 121.223 -0.361 0.000 2.616 61 L HA 0.194 4.519 4.340 -0.024 0.000 0.229 61 L C 1.081 177.892 176.870 -0.099 0.000 1.110 61 L CA -0.145 54.486 54.840 -0.350 0.000 0.884 61 L CB 0.004 41.769 42.059 -0.491 0.000 1.115 61 L HN -0.089 nan 8.230 nan 0.000 0.481 62 F N 1.032 120.915 119.950 -0.111 0.000 2.095 62 F HA -0.253 4.259 4.527 -0.024 0.000 0.298 62 F C 2.199 177.978 175.800 -0.036 0.000 1.104 62 F CA 1.202 59.171 58.000 -0.051 0.000 1.232 62 F CB -0.780 38.200 39.000 -0.033 0.000 0.987 62 F HN 0.150 nan 8.300 nan 0.000 0.475 63 D N 0.146 120.631 120.400 0.142 0.000 2.087 63 D HA -0.166 4.459 4.640 -0.024 0.000 0.192 63 D C 2.472 178.800 176.300 0.046 0.000 0.993 63 D CA 1.192 55.229 54.000 0.062 0.000 0.828 63 D CB -0.277 40.530 40.800 0.011 0.000 0.968 63 D HN 0.012 nan 8.370 nan 0.000 0.448 64 I N 0.243 120.826 120.570 0.021 0.000 2.315 64 I HA -0.160 3.996 4.170 -0.024 0.000 0.248 64 I C 2.401 178.670 176.117 0.254 0.000 1.117 64 I CA 0.826 62.176 61.300 0.083 0.000 1.404 64 I CB -1.155 36.893 38.000 0.081 0.000 1.071 64 I HN -0.022 nan 8.210 nan 0.000 0.419 65 S N 0.853 116.693 115.700 0.234 0.000 2.382 65 S HA -0.202 4.254 4.470 -0.024 0.000 0.228 65 S C 1.997 176.735 174.600 0.229 0.000 1.027 65 S CA 1.453 59.865 58.200 0.353 0.000 0.991 65 S CB -0.033 63.357 63.200 0.317 0.000 0.823 65 S HN 0.391 nan 8.310 nan 0.000 0.469 66 K N 0.653 121.143 120.400 0.150 0.000 2.148 66 K HA -0.014 4.291 4.320 -0.024 0.000 0.204 66 K C 2.306 178.965 176.600 0.099 0.000 1.050 66 K CA 1.050 57.393 56.287 0.093 0.000 0.942 66 K CB -0.095 32.434 32.500 0.050 0.000 0.724 66 K HN 0.313 nan 8.250 nan 0.000 0.446 67 K N 1.544 122.012 120.400 0.113 0.000 2.025 67 K HA -0.102 4.203 4.320 -0.024 0.000 0.207 67 K C 2.069 178.780 176.600 0.185 0.000 1.049 67 K CA 1.282 57.636 56.287 0.111 0.000 0.933 67 K CB -0.066 32.458 32.500 0.039 0.000 0.714 67 K HN 0.222 nan 8.250 nan 0.000 0.438 68 I N -1.525 119.191 120.570 0.243 0.000 2.756 68 I HA -0.128 4.027 4.170 -0.024 0.000 0.262 68 I C 1.609 177.810 176.117 0.141 0.000 1.225 68 I CA 0.760 62.193 61.300 0.221 0.000 1.472 68 I CB -0.081 38.037 38.000 0.197 0.000 1.094 68 I HN 0.044 nan 8.210 nan 0.000 0.454 69 I N 1.511 122.159 120.570 0.130 0.000 3.059 69 I HA 0.038 4.194 4.170 -0.024 0.000 0.270 69 I C 1.394 177.559 176.117 0.080 0.000 1.238 69 I CA 0.628 61.986 61.300 0.097 0.000 1.478 69 I CB -0.626 37.427 38.000 0.089 0.000 1.097 69 I HN 0.315 nan 8.210 nan 0.000 0.455 70 K N 1.937 122.388 120.400 0.085 0.000 2.187 70 K HA 0.028 4.334 4.320 -0.024 0.000 0.247 70 K C 0.553 177.194 176.600 0.068 0.000 1.019 70 K CA -0.356 55.972 56.287 0.069 0.000 0.893 70 K CB 0.421 32.963 32.500 0.069 0.000 1.025 70 K HN 0.155 nan 8.250 nan 0.000 0.500 71 K N 0.577 121.009 120.400 0.055 0.000 2.414 71 K HA 0.036 4.341 4.320 -0.024 0.000 0.272 71 K C -2.243 174.392 176.600 0.057 0.000 0.993 71 K CA -1.237 55.081 56.287 0.051 0.000 0.964 71 K CB 0.209 32.733 32.500 0.040 0.000 0.925 71 K HN 0.114 nan 8.250 nan 0.000 0.487 72 P HA -0.273 nan 4.420 nan 0.000 0.216 72 P C 1.312 178.645 177.300 0.054 0.000 1.154 72 P CA 1.933 65.066 63.100 0.055 0.000 0.865 72 P CB -0.026 31.701 31.700 0.045 0.000 0.789 73 S N -1.485 114.241 115.700 0.045 0.000 2.442 73 S HA -0.101 4.355 4.470 -0.024 0.000 0.236 73 S C 1.450 176.077 174.600 0.045 0.000 1.007 73 S CA 1.060 59.284 58.200 0.040 0.000 0.965 73 S CB -0.705 62.514 63.200 0.031 0.000 0.773 73 S HN 0.075 nan 8.310 nan 0.000 0.504 74 K N 0.637 121.069 120.400 0.053 0.000 2.399 74 K HA 0.359 4.664 4.320 -0.024 0.000 0.204 74 K C 1.131 177.777 176.600 0.077 0.000 1.023 74 K CA 0.485 56.804 56.287 0.054 0.000 1.127 74 K CB 0.338 32.865 32.500 0.045 0.000 0.856 74 K HN 0.545 nan 8.250 nan 0.000 0.514 75 G N 0.557 109.420 108.800 0.105 0.000 2.184 75 G HA2 -0.205 3.740 3.960 -0.024 0.000 0.206 75 G HA3 -0.205 3.740 3.960 -0.024 0.000 0.206 75 G C 0.542 175.579 174.900 0.228 0.000 0.995 75 G CA -0.281 44.928 45.100 0.182 0.000 0.651 75 G HN 0.472 nan 8.290 nan 0.000 0.511 76 G N -0.346 108.541 108.800 0.144 0.000 2.614 76 G HA2 0.534 4.479 3.960 -0.024 0.000 0.239 76 G HA3 0.534 4.479 3.960 -0.024 0.000 0.239 76 G C -0.066 174.886 174.900 0.087 0.000 1.240 76 G CA 0.111 45.288 45.100 0.128 0.000 0.842 76 G HN 0.852 nan 8.290 nan 0.000 0.584 77 L N 0.023 121.283 121.223 0.061 0.000 2.409 77 L HA 0.329 4.655 4.340 -0.024 0.000 0.262 77 L C 0.585 177.483 176.870 0.046 0.000 0.992 77 L CA -0.776 54.063 54.840 -0.002 0.000 0.817 77 L CB 2.518 44.493 42.059 -0.141 0.000 1.350 77 L HN 0.552 nan 8.230 nan 0.000 0.411 78 S N -0.031 115.728 115.700 0.097 0.000 2.539 78 S HA 0.038 4.493 4.470 -0.024 0.000 0.221 78 S C 0.720 175.499 174.600 0.298 0.000 0.987 78 S CA -0.172 58.147 58.200 0.200 0.000 0.929 78 S CB -0.134 63.207 63.200 0.234 0.000 0.832 78 S HN 0.770 nan 8.310 nan 0.000 0.492 79 N N 0.898 119.655 118.700 0.094 0.000 2.338 79 N HA 0.161 4.886 4.740 -0.024 0.000 0.251 79 N C -0.654 174.499 175.510 -0.596 0.000 1.199 79 N CA -0.079 52.859 53.050 -0.186 0.000 0.879 79 N CB 0.346 38.714 38.487 -0.199 0.000 1.159 79 N HN 0.032 nan 8.380 nan 0.000 0.514 80 V N 0.160 119.769 119.914 -0.508 0.000 2.760 80 V HA 0.550 4.655 4.120 -0.024 0.000 0.309 80 V C -0.889 174.849 176.094 -0.593 0.000 1.077 80 V CA -0.980 60.918 62.300 -0.669 0.000 0.910 80 V CB 2.154 33.668 31.823 -0.516 0.000 1.008 80 V HN 0.006 nan 8.190 nan 0.000 0.424 81 V N 5.086 124.599 119.914 -0.667 0.000 2.841 81 V HA 0.703 4.808 4.120 -0.024 0.000 0.310 81 V C -1.750 174.093 176.094 -0.418 0.000 1.090 81 V CA -0.465 61.622 62.300 -0.356 0.000 0.930 81 V CB 2.146 33.981 31.823 0.020 0.000 1.014 81 V HN 0.657 nan 8.190 nan 0.000 0.425 82 F N 5.007 124.986 119.950 0.049 0.000 2.411 82 F HA 0.625 5.137 4.527 -0.025 0.000 0.352 82 F C 0.162 175.998 175.800 0.061 0.000 1.123 82 F CA -0.769 57.263 58.000 0.054 0.000 1.044 82 F CB 1.865 40.904 39.000 0.066 0.000 1.135 82 F HN 0.205 nan 8.300 nan 0.000 0.461 83 V N 5.329 125.383 119.914 0.234 0.000 2.394 83 V HA 0.333 4.438 4.120 -0.024 0.000 0.282 83 V C 0.057 176.230 176.094 0.132 0.000 1.031 83 V CA -0.706 61.683 62.300 0.148 0.000 0.881 83 V CB 1.501 33.385 31.823 0.101 0.000 0.982 83 V HN 0.362 nan 8.190 nan 0.000 0.451 84 I N 5.064 125.698 120.570 0.107 0.000 2.281 84 I HA 0.695 4.851 4.170 -0.024 0.000 0.293 84 I C 0.469 176.624 176.117 0.063 0.000 1.085 84 I CA 0.296 61.642 61.300 0.077 0.000 1.257 84 I CB 0.041 38.085 38.000 0.072 0.000 1.430 84 I HN 0.791 nan 8.210 nan 0.000 0.489 85 A N 4.839 127.694 122.820 0.058 0.000 2.586 85 A HA 0.918 5.224 4.320 -0.024 0.000 0.290 85 A C -1.220 176.394 177.584 0.051 0.000 1.086 85 A CA -0.444 51.624 52.037 0.052 0.000 0.665 85 A CB 1.287 20.319 19.000 0.053 0.000 1.279 85 A HN 0.637 nan 8.150 nan 0.000 0.423 86 A N -0.426 122.424 122.820 0.050 0.000 2.313 86 A HA 0.789 5.094 4.320 -0.024 0.000 0.323 86 A C 1.223 178.841 177.584 0.055 0.000 1.133 86 A CA 0.206 52.278 52.037 0.058 0.000 0.847 86 A CB 0.666 19.703 19.000 0.063 0.000 1.308 86 A HN 2.386 nan 8.150 nan 0.000 0.475 87 A N -0.184 122.678 122.820 0.071 0.000 2.032 87 A HA -0.128 4.177 4.320 -0.024 0.000 0.221 87 A C 1.480 179.054 177.584 -0.018 0.000 1.165 87 A CA 2.305 54.366 52.037 0.041 0.000 0.645 87 A CB -0.594 18.451 19.000 0.075 0.000 0.807 87 A HN 0.851 nan 8.150 nan 0.000 0.453 88 E N -0.531 119.661 120.200 -0.012 0.000 2.347 88 E HA -0.063 4.273 4.350 -0.024 0.000 0.196 88 E C 2.078 178.672 176.600 -0.011 0.000 1.008 88 E CA 0.867 57.242 56.400 -0.043 0.000 0.852 88 E CB -0.200 29.491 29.700 -0.015 0.000 0.783 88 E HN 0.561 nan 8.360 nan 0.000 0.505 89 S N -0.063 115.646 115.700 0.015 0.000 2.406 89 S HA -0.117 4.339 4.470 -0.024 0.000 0.228 89 S C 1.054 175.677 174.600 0.037 0.000 1.020 89 S CA 0.718 58.936 58.200 0.030 0.000 0.965 89 S CB -0.183 63.041 63.200 0.041 0.000 0.798 89 S HN 0.326 nan 8.310 nan 0.000 0.488 90 M N 0.388 120.007 119.600 0.032 0.000 2.302 90 M HA -0.113 4.352 4.480 -0.024 0.000 0.200 90 M C -2.492 173.855 176.300 0.077 0.000 0.366 90 M CA -0.169 55.157 55.300 0.043 0.000 0.440 90 M CB -1.660 30.961 32.600 0.035 0.000 1.475 90 M HN 0.187 nan 8.290 nan 0.000 0.905 91 P HA -0.017 nan 4.420 nan 0.000 0.261 91 P C 0.638 177.964 177.300 0.044 0.000 1.203 91 P CA 0.230 63.367 63.100 0.062 0.000 0.767 91 P CB 0.063 31.765 31.700 0.004 0.000 0.785 92 F N 2.647 122.607 119.950 0.016 0.000 2.202 92 F HA -0.189 4.324 4.527 -0.024 0.000 0.301 92 F C 1.402 177.212 175.800 0.015 0.000 1.082 92 F CA 1.173 59.180 58.000 0.012 0.000 1.313 92 F CB -0.988 38.017 39.000 0.008 0.000 1.024 92 F HN 0.159 nan 8.300 nan 0.000 0.495 93 E N 1.400 121.082 120.200 -0.864 0.000 2.204 93 E HA -0.086 4.249 4.350 -0.024 0.000 0.195 93 E C 1.877 178.339 176.600 -0.231 0.000 0.990 93 E CA 1.271 57.292 56.400 -0.633 0.000 0.821 93 E CB -0.376 28.963 29.700 -0.602 0.000 0.750 93 E HN 0.549 nan 8.360 nan 0.000 0.477 94 L N 0.168 121.306 121.223 -0.142 0.000 2.592 94 L HA 0.120 4.446 4.340 -0.024 0.000 0.227 94 L C 0.199 177.060 176.870 -0.015 0.000 1.127 94 L CA -0.188 54.622 54.840 -0.051 0.000 0.884 94 L CB 0.049 42.096 42.059 -0.021 0.000 1.065 94 L HN -0.122 nan 8.230 nan 0.000 0.457 95 K N 1.036 121.433 120.400 -0.006 0.000 2.412 95 K HA -0.010 4.296 4.320 -0.024 0.000 0.281 95 K C 0.685 177.293 176.600 0.013 0.000 1.027 95 K CA 0.283 56.581 56.287 0.019 0.000 0.989 95 K CB 0.031 32.561 32.500 0.050 0.000 0.935 95 K HN -0.018 nan 8.250 nan 0.000 0.475 96 N N 2.286 120.992 118.700 0.010 0.000 2.735 96 N HA -0.230 4.496 4.740 -0.024 0.000 0.248 96 N C -0.241 175.277 175.510 0.012 0.000 1.083 96 N CA 0.825 53.880 53.050 0.009 0.000 0.703 96 N CB -1.183 37.311 38.487 0.011 0.000 1.005 96 N HN 0.753 nan 8.380 nan 0.000 0.550 97 I N -1.672 118.907 120.570 0.014 0.000 4.032 97 I HA 0.342 4.498 4.170 -0.024 0.000 0.313 97 I C 0.587 176.719 176.117 0.026 0.000 1.272 97 I CA 0.398 61.707 61.300 0.016 0.000 1.307 97 I CB 0.151 38.156 38.000 0.008 0.000 1.155 97 I HN 0.344 nan 8.210 nan 0.000 0.431 98 A N 0.614 123.452 122.820 0.029 0.000 2.290 98 A HA 0.237 4.542 4.320 -0.024 0.000 0.310 98 A C 0.440 178.057 177.584 0.056 0.000 1.202 98 A CA -0.448 51.610 52.037 0.034 0.000 0.837 98 A CB 0.292 19.302 19.000 0.017 0.000 1.139 98 A HN 0.293 nan 8.150 nan 0.000 0.509 99 D N 0.802 121.241 120.400 0.065 0.000 2.224 99 D HA -0.020 4.606 4.640 -0.024 0.000 0.205 99 D C 0.533 176.921 176.300 0.146 0.000 0.965 99 D CA 1.774 55.830 54.000 0.092 0.000 0.852 99 D CB 0.236 41.083 40.800 0.079 0.000 0.947 99 D HN 0.643 nan 8.370 nan 0.000 0.494 100 S N -0.309 115.481 115.700 0.151 0.000 2.550 100 S HA 0.651 5.106 4.470 -0.024 0.000 0.270 100 S C -0.879 173.745 174.600 0.039 0.000 1.145 100 S CA -0.943 57.391 58.200 0.224 0.000 0.852 100 S CB 2.233 65.684 63.200 0.419 0.000 1.119 100 S HN 0.022 nan 8.310 nan 0.000 0.465 101 I N 1.899 122.521 120.570 0.086 0.000 2.619 101 I HA 0.588 4.743 4.170 -0.024 0.000 0.292 101 I C -0.606 175.593 176.117 0.136 0.000 1.100 101 I CA -0.629 60.672 61.300 0.003 0.000 1.043 101 I CB 2.584 40.688 38.000 0.174 0.000 1.239 101 I HN 0.928 nan 8.210 nan 0.000 0.420 102 S N 6.121 121.892 115.700 0.120 0.000 2.542 102 S HA 0.797 5.253 4.470 -0.024 0.000 0.293 102 S C -0.933 173.819 174.600 0.254 0.000 1.089 102 S CA -0.728 57.632 58.200 0.268 0.000 0.961 102 S CB 2.246 65.675 63.200 0.383 0.000 1.062 102 S HN 0.500 nan 8.310 nan 0.000 0.483 103 I N 2.423 123.172 120.570 0.298 0.000 2.439 103 I HA 0.347 4.502 4.170 -0.024 0.000 0.283 103 I C -1.261 174.900 176.117 0.073 0.000 1.023 103 I CA -0.572 60.824 61.300 0.160 0.000 1.100 103 I CB 1.434 39.448 38.000 0.024 0.000 1.238 103 I HN 0.504 nan 8.210 nan 0.000 0.445 104 L N 6.831 128.057 121.223 0.005 0.000 2.313 104 L HA 0.503 4.829 4.340 -0.024 0.000 0.283 104 L C -0.482 176.335 176.870 -0.088 0.000 1.013 104 L CA -0.836 53.839 54.840 -0.276 0.000 0.816 104 L CB 0.857 42.739 42.059 -0.295 0.000 1.236 104 L HN 0.501 nan 8.230 nan 0.000 0.419 105 F N 1.908 121.949 119.950 0.152 0.000 3.004 105 F HA -0.181 4.332 4.527 -0.023 0.000 0.264 105 F C -1.824 174.244 175.800 0.446 0.000 0.979 105 F CA -0.649 57.535 58.000 0.307 0.000 0.896 105 F CB -2.066 37.076 39.000 0.236 0.000 0.813 105 F HN 0.348 nan 8.300 nan 0.000 0.804 106 P HA 0.149 nan 4.420 nan 0.000 0.272 106 P C -0.117 177.444 177.300 0.434 0.000 1.230 106 P CA 0.149 63.430 63.100 0.300 0.000 0.788 106 P CB 1.127 32.915 31.700 0.146 0.000 0.949 107 W N 0.100 121.425 121.300 0.043 0.000 3.047 107 W HA 0.480 5.124 4.660 -0.026 0.000 0.341 107 W C 0.468 176.944 176.519 -0.071 0.000 1.225 107 W CA 1.160 58.508 57.345 0.006 0.000 1.150 107 W CB 1.633 30.994 29.460 -0.165 0.000 1.470 107 W HN 0.912 nan 8.180 nan 0.000 0.578 108 G N 0.683 109.232 108.800 -0.420 0.000 2.566 108 G HA2 -0.379 3.567 3.960 -0.024 0.000 0.280 108 G HA3 -0.379 3.567 3.960 -0.024 0.000 0.280 108 G C 0.957 175.652 174.900 -0.343 0.000 1.225 108 G CA 1.948 46.811 45.100 -0.395 0.000 0.966 108 G HN 1.308 nan 8.290 nan 0.000 0.560 109 T N -1.201 113.148 114.554 -0.341 0.000 2.759 109 T HA -0.074 4.261 4.350 -0.024 0.000 0.269 109 T C 2.505 176.709 174.700 -0.827 0.000 1.042 109 T CA 2.446 64.189 62.100 -0.595 0.000 1.140 109 T CB -0.208 68.353 68.868 -0.512 0.000 0.864 109 T HN 1.187 nan 8.240 nan 0.000 0.455 110 L N 0.689 121.684 121.223 -0.380 0.000 2.083 110 L HA 0.154 4.479 4.340 -0.024 0.000 0.209 110 L C 2.311 179.105 176.870 -0.127 0.000 1.083 110 L CA 1.365 56.114 54.840 -0.152 0.000 0.752 110 L CB -1.110 40.952 42.059 0.006 0.000 0.899 110 L HN 0.326 nan 8.230 nan 0.000 0.433 111 L N 0.180 121.333 121.223 -0.115 0.000 2.017 111 L HA -0.225 4.101 4.340 -0.024 0.000 0.208 111 L C 2.566 179.386 176.870 -0.084 0.000 1.073 111 L CA 2.339 57.157 54.840 -0.037 0.000 0.745 111 L CB -0.909 41.161 42.059 0.018 0.000 0.894 111 L HN 0.654 nan 8.230 nan 0.000 0.432 112 E N -1.867 118.207 120.200 -0.211 0.000 2.110 112 E HA -0.282 4.053 4.350 -0.024 0.000 0.193 112 E C 2.046 178.630 176.600 -0.028 0.000 0.988 112 E CA 1.471 57.768 56.400 -0.172 0.000 0.804 112 E CB -0.786 28.766 29.700 -0.247 0.000 0.745 112 E HN 0.520 nan 8.360 nan 0.000 0.458 113 Y N 1.036 121.310 120.300 -0.044 0.000 2.207 113 Y HA -0.144 4.390 4.550 -0.025 0.000 0.287 113 Y C 2.449 178.314 175.900 -0.058 0.000 1.156 113 Y CA 0.641 58.711 58.100 -0.050 0.000 1.182 113 Y CB -0.722 37.695 38.460 -0.071 0.000 0.979 113 Y HN -0.002 nan 8.280 nan 0.000 0.521 114 V N -0.715 119.240 119.914 0.069 0.000 2.407 114 V HA -0.197 3.908 4.120 -0.024 0.000 0.245 114 V C 2.184 178.433 176.094 0.258 0.000 1.041 114 V CA 1.145 63.436 62.300 -0.014 0.000 1.040 114 V CB -0.392 31.339 31.823 -0.154 0.000 0.671 114 V HN 0.225 nan 8.190 nan 0.000 0.455 115 I N -0.008 120.709 120.570 0.246 0.000 2.480 115 I HA -0.079 4.077 4.170 -0.024 0.000 0.251 115 I C 2.307 178.646 176.117 0.370 0.000 1.124 115 I CA 1.211 62.714 61.300 0.338 0.000 1.444 115 I CB -1.115 36.946 38.000 0.103 0.000 1.098 115 I HN 0.323 nan 8.210 nan 0.000 0.428 116 K N 1.148 121.682 120.400 0.224 0.000 2.001 116 K HA -0.112 4.193 4.320 -0.024 0.000 0.214 116 K C -1.379 175.400 176.600 0.297 0.000 1.050 116 K CA 1.185 57.586 56.287 0.190 0.000 0.934 116 K CB -0.924 31.643 32.500 0.112 0.000 0.718 116 K HN 0.255 nan 8.250 nan 0.000 0.443 117 P HA 0.075 nan 4.420 nan 0.000 0.283 117 P C -1.411 175.951 177.300 0.103 0.000 1.278 117 P CA -0.469 62.739 63.100 0.180 0.000 0.834 117 P CB 0.654 32.407 31.700 0.089 0.000 1.150 118 N N 1.180 119.942 118.700 0.102 0.000 2.437 118 N HA 0.093 4.818 4.740 -0.024 0.000 0.243 118 N C 1.014 176.509 175.510 -0.025 0.000 1.041 118 N CA -0.139 52.939 53.050 0.046 0.000 0.940 118 N CB 0.301 38.830 38.487 0.070 0.000 1.133 118 N HN 0.243 nan 8.380 nan 0.000 0.506 119 R N 2.056 122.542 120.500 -0.023 0.000 2.096 119 R HA -0.143 4.183 4.340 -0.024 0.000 0.235 119 R C 0.881 177.152 176.300 -0.049 0.000 1.127 119 R CA 1.458 57.539 56.100 -0.031 0.000 0.968 119 R CB -0.029 30.253 30.300 -0.031 0.000 0.861 119 R HN 0.561 nan 8.270 nan 0.000 0.440 120 D N 0.666 121.023 120.400 -0.071 0.000 2.097 120 D HA -0.129 4.496 4.640 -0.024 0.000 0.195 120 D C 1.764 177.995 176.300 -0.115 0.000 0.989 120 D CA 1.000 54.949 54.000 -0.085 0.000 0.827 120 D CB 0.127 40.875 40.800 -0.087 0.000 0.966 120 D HN -0.033 nan 8.370 nan 0.000 0.456 121 I N 0.637 121.090 120.570 -0.195 0.000 2.179 121 I HA -0.190 3.965 4.170 -0.024 0.000 0.242 121 I C 2.478 178.524 176.117 -0.118 0.000 1.088 121 I CA 0.827 61.968 61.300 -0.266 0.000 1.357 121 I CB -1.196 36.415 38.000 -0.648 0.000 1.051 121 I HN 0.228 nan 8.210 nan 0.000 0.409 122 L N 0.097 121.286 121.223 -0.056 0.000 2.127 122 L HA -0.208 4.118 4.340 -0.024 0.000 0.211 122 L C 2.609 179.577 176.870 0.164 0.000 1.089 122 L CA 1.054 55.956 54.840 0.102 0.000 0.757 122 L CB -0.602 41.532 42.059 0.126 0.000 0.899 122 L HN 0.199 nan 8.230 nan 0.000 0.434 123 S N 0.102 115.814 115.700 0.021 0.000 2.370 123 S HA -0.152 4.303 4.470 -0.024 0.000 0.226 123 S C 1.690 176.267 174.600 -0.038 0.000 1.033 123 S CA 1.346 59.519 58.200 -0.044 0.000 1.011 123 S CB -0.336 62.827 63.200 -0.061 0.000 0.852 123 S HN 0.491 nan 8.310 nan 0.000 0.457 124 N N 1.375 120.061 118.700 -0.024 0.000 2.104 124 N HA -0.069 4.656 4.740 -0.024 0.000 0.190 124 N C 1.719 177.244 175.510 0.025 0.000 1.024 124 N CA 1.005 54.048 53.050 -0.012 0.000 0.853 124 N CB -0.791 37.680 38.487 -0.028 0.000 1.008 124 N HN 0.247 nan 8.380 nan 0.000 0.424 125 V N 1.419 121.380 119.914 0.079 0.000 2.358 125 V HA -0.134 3.972 4.120 -0.024 0.000 0.246 125 V C 2.421 178.618 176.094 0.171 0.000 1.047 125 V CA 1.690 64.090 62.300 0.167 0.000 1.035 125 V CB -1.009 30.968 31.823 0.258 0.000 0.658 125 V HN 0.297 nan 8.190 nan 0.000 0.452 126 A N -0.177 122.668 122.820 0.041 0.000 1.972 126 A HA -0.226 4.079 4.320 -0.024 0.000 0.219 126 A C 1.905 179.398 177.584 -0.152 0.000 1.169 126 A CA 1.805 53.665 52.037 -0.294 0.000 0.635 126 A CB -0.558 18.004 19.000 -0.731 0.000 0.810 126 A HN 0.523 nan 8.150 nan 0.000 0.446 127 D N -0.398 119.954 120.400 -0.081 0.000 2.310 127 D HA -0.083 4.542 4.640 -0.024 0.000 0.212 127 D C 1.722 178.013 176.300 -0.014 0.000 0.965 127 D CA 0.950 54.921 54.000 -0.047 0.000 0.879 127 D CB -0.262 40.522 40.800 -0.026 0.000 0.921 127 D HN 0.519 nan 8.370 nan 0.000 0.510 128 M N 0.045 119.649 119.600 0.006 0.000 2.558 128 M HA 0.091 4.557 4.480 -0.024 0.000 0.255 128 M C 0.828 177.141 176.300 0.021 0.000 1.113 128 M CA 0.130 55.443 55.300 0.021 0.000 1.097 128 M CB 0.352 32.975 32.600 0.039 0.000 1.426 128 M HN -0.155 nan 8.290 nan 0.000 0.488 129 A N 1.205 124.033 122.820 0.012 0.000 2.304 129 A HA 0.433 4.739 4.320 -0.024 0.000 0.301 129 A C -0.060 177.530 177.584 0.010 0.000 1.132 129 A CA -0.631 51.420 52.037 0.023 0.000 0.819 129 A CB 0.576 19.594 19.000 0.030 0.000 1.094 129 A HN 0.252 nan 8.150 nan 0.000 0.492 130 K N 0.646 121.063 120.400 0.029 0.000 2.180 130 K HA 0.098 4.403 4.320 -0.024 0.000 0.251 130 K C 1.153 177.770 176.600 0.027 0.000 1.014 130 K CA -0.138 56.164 56.287 0.026 0.000 0.913 130 K CB 0.700 33.221 32.500 0.036 0.000 1.008 130 K HN 0.781 nan 8.250 nan 0.000 0.490 131 K N 2.002 122.415 120.400 0.022 0.000 2.059 131 K HA -0.287 4.019 4.320 -0.024 0.000 0.212 131 K C 1.534 178.168 176.600 0.056 0.000 1.050 131 K CA 2.283 58.586 56.287 0.027 0.000 0.927 131 K CB 0.025 32.537 32.500 0.021 0.000 0.714 131 K HN 0.679 nan 8.250 nan 0.000 0.447 132 E N 0.496 120.732 120.200 0.060 0.000 1.992 132 E HA -0.149 4.187 4.350 -0.024 0.000 0.202 132 E C 0.405 177.084 176.600 0.130 0.000 1.007 132 E CA 0.723 57.172 56.400 0.081 0.000 0.857 132 E CB -0.762 28.978 29.700 0.066 0.000 0.796 132 E HN 0.323 nan 8.360 nan 0.000 0.486 133 A N 1.851 124.751 122.820 0.133 0.000 1.389 133 A HA -0.223 4.083 4.320 -0.024 0.000 0.181 133 A C -0.370 177.374 177.584 0.267 0.000 1.171 133 A CA 1.258 53.402 52.037 0.177 0.000 0.573 133 A CB -1.658 nan 19.000 nan 0.000 1.152 133 A HN 0.682 nan 8.150 nan 0.000 0.150 134 H N 2.056 121.230 119.070 0.173 0.000 2.472 134 H HA 0.775 5.328 4.556 -0.004 0.000 0.335 134 H C -0.262 175.198 175.328 0.219 0.000 1.136 134 H CA -0.102 56.042 56.048 0.160 0.000 1.264 134 H CB 0.676 30.487 29.762 0.082 0.000 1.486 134 H HN 1.207 nan 8.280 nan 0.000 0.517 135 F N 1.523 121.103 119.950 -0.616 0.000 2.593 135 F HA 0.570 5.091 4.527 -0.010 0.000 0.320 135 F C -1.266 174.104 175.800 -0.717 0.000 1.060 135 F CA -1.079 56.628 58.000 -0.488 0.000 0.940 135 F CB 1.727 40.519 39.000 -0.347 0.000 1.268 135 F HN 0.626 nan 8.300 nan 0.000 0.475 136 E N 2.666 122.646 120.200 -0.366 0.000 2.294 136 E HA 0.397 4.732 4.350 -0.024 0.000 0.272 136 E C -2.423 174.167 176.600 -0.017 0.000 0.896 136 E CA -0.634 55.586 56.400 -0.299 0.000 0.802 136 E CB 1.273 30.962 29.700 -0.019 0.000 1.267 136 E HN 0.544 nan 8.360 nan 0.000 0.406 137 F N 3.219 123.170 119.950 0.002 0.000 2.449 137 F HA 0.418 4.936 4.527 -0.016 0.000 0.342 137 F C -0.253 175.480 175.800 -0.111 0.000 1.127 137 F CA -1.182 56.794 58.000 -0.039 0.000 0.975 137 F CB 1.780 40.765 39.000 -0.024 0.000 1.146 137 F HN 0.145 nan 8.300 nan 0.000 0.444 138 V N 3.036 122.959 119.914 0.016 0.000 2.378 138 V HA 0.644 4.750 4.120 -0.024 0.000 0.288 138 V C -0.099 175.948 176.094 -0.077 0.000 1.016 138 V CA -0.579 61.646 62.300 -0.125 0.000 0.840 138 V CB 1.618 33.211 31.823 -0.385 0.000 0.994 138 V HN 0.877 nan 8.190 nan 0.000 0.431 139 T N 0.664 115.293 114.554 0.125 0.000 2.916 139 T HA 0.838 5.173 4.350 -0.024 0.000 0.292 139 T C -0.484 174.469 174.700 0.420 0.000 1.064 139 T CA -0.778 61.492 62.100 0.283 0.000 1.011 139 T CB 2.296 71.337 68.868 0.287 0.000 1.152 139 T HN 0.647 nan 8.240 nan 0.000 0.510 140 T N -0.099 114.704 114.554 0.415 0.000 2.885 140 T HA 0.541 4.876 4.350 -0.024 0.000 0.322 140 T C -1.358 173.557 174.700 0.359 0.000 1.387 140 T CA -0.420 61.841 62.100 0.269 0.000 1.041 140 T CB 1.893 70.699 68.868 -0.102 0.000 1.287 140 T HN 0.836 nan 8.240 nan 0.000 0.491 141 Y N 2.317 122.702 120.300 0.142 0.000 3.116 141 Y HA 0.548 5.083 4.550 -0.025 0.000 0.220 141 Y C 0.625 176.579 175.900 0.090 0.000 0.965 141 Y CA 0.144 58.329 58.100 0.142 0.000 1.476 141 Y CB 0.424 38.942 38.460 0.097 0.000 1.493 141 Y HN 0.584 nan 8.280 nan 0.000 0.423 142 S N 1.590 117.297 115.700 0.012 0.000 2.554 142 S HA 0.607 5.063 4.470 -0.024 0.000 0.278 142 S C -0.387 174.156 174.600 -0.094 0.000 1.242 142 S CA 0.185 58.325 58.200 -0.100 0.000 1.051 142 S CB 0.846 64.070 63.200 0.040 0.000 0.986 142 S HN 0.586 nan 8.310 nan 0.000 0.502 161 A N 0.820 123.611 122.820 -0.048 0.000 1.933 161 A HA -0.175 4.130 4.320 -0.024 0.000 0.218 161 A C 1.826 179.353 177.584 -0.096 0.000 1.175 161 A CA 1.721 53.734 52.037 -0.040 0.000 0.628 161 A CB -0.773 18.214 19.000 -0.022 0.000 0.814 161 A HN 0.518 nan 8.150 nan 0.000 0.444 162 Y N -0.396 119.694 120.300 -0.349 0.000 2.145 162 Y HA -0.211 4.324 4.550 -0.024 0.000 0.286 162 Y C 1.818 177.413 175.900 -0.508 0.000 1.145 162 Y CA 1.944 59.750 58.100 -0.490 0.000 1.148 162 Y CB -0.494 37.507 38.460 -0.765 0.000 0.981 162 Y HN 0.268 nan 8.280 nan 0.000 0.507 163 F N -0.366 119.324 119.950 -0.433 0.000 2.407 163 F HA -0.077 4.437 4.527 -0.021 0.000 0.299 163 F C 1.991 177.707 175.800 -0.140 0.000 1.097 163 F CA 0.892 58.598 58.000 -0.491 0.000 1.422 163 F CB -0.647 38.174 39.000 -0.299 0.000 1.067 163 F HN 0.058 nan 8.300 nan 0.000 0.539 164 L N -0.452 120.799 121.223 0.046 0.000 2.509 164 L HA 0.041 4.366 4.340 -0.024 0.000 0.222 164 L C 1.301 178.187 176.870 0.027 0.000 1.123 164 L CA -0.107 54.772 54.840 0.066 0.000 0.856 164 L CB -0.543 41.551 42.059 0.058 0.000 0.985 164 L HN 0.061 nan 8.230 nan 0.000 0.456 165 S N -0.764 114.910 115.700 -0.044 0.000 2.568 165 S HA -0.014 4.441 4.470 -0.024 0.000 0.282 165 S C 1.154 175.756 174.600 0.004 0.000 1.338 165 S CA -0.581 57.593 58.200 -0.042 0.000 1.045 165 S CB 0.978 64.111 63.200 -0.111 0.000 0.873 165 S HN 0.125 nan 8.310 nan 0.000 0.516 166 E N 1.958 122.162 120.200 0.005 0.000 2.110 166 E HA -0.175 4.161 4.350 -0.024 0.000 0.193 166 E C 2.111 178.714 176.600 0.006 0.000 0.988 166 E CA 1.502 57.909 56.400 0.012 0.000 0.804 166 E CB -0.401 29.305 29.700 0.010 0.000 0.745 166 E HN 0.823 nan 8.360 nan 0.000 0.458 167 Q N -0.435 119.365 119.800 -0.001 0.000 2.020 167 Q HA -0.194 4.131 4.340 -0.024 0.000 0.202 167 Q C 2.134 178.131 176.000 -0.004 0.000 0.982 167 Q CA 1.550 57.353 55.803 -0.001 0.000 0.838 167 Q CB -0.335 28.407 28.738 0.008 0.000 0.899 167 Q HN 0.304 nan 8.270 nan 0.000 0.423 168 Y N 1.591 121.789 120.300 -0.169 0.000 2.145 168 Y HA -0.253 4.281 4.550 -0.027 0.000 0.286 168 Y C 2.392 178.261 175.900 -0.052 0.000 1.145 168 Y CA 1.808 59.800 58.100 -0.181 0.000 1.148 168 Y CB -0.034 38.174 38.460 -0.420 0.000 0.981 168 Y HN -0.070 nan 8.280 nan 0.000 0.507 169 K N -0.045 120.372 120.400 0.029 0.000 2.044 169 K HA -0.231 4.074 4.320 -0.024 0.000 0.210 169 K C 2.184 178.750 176.600 -0.056 0.000 1.049 169 K CA 1.498 57.787 56.287 0.004 0.000 0.927 169 K CB -0.432 32.100 32.500 0.054 0.000 0.713 169 K HN 0.387 nan 8.250 nan 0.000 0.443 170 A N 1.073 123.864 122.820 -0.048 0.000 1.929 170 A HA -0.135 4.170 4.320 -0.024 0.000 0.216 170 A C 1.827 179.367 177.584 -0.074 0.000 1.176 170 A CA 1.393 53.402 52.037 -0.047 0.000 0.628 170 A CB -0.338 18.646 19.000 -0.027 0.000 0.816 170 A HN 0.433 nan 8.150 nan 0.000 0.444 171 E N -0.583 119.551 120.200 -0.111 0.000 2.072 171 E HA -0.149 4.187 4.350 -0.024 0.000 0.191 171 E C 1.843 178.355 176.600 -0.146 0.000 0.985 171 E CA 0.970 57.297 56.400 -0.121 0.000 0.801 171 E CB -0.228 29.400 29.700 -0.119 0.000 0.750 171 E HN 0.445 nan 8.360 nan 0.000 0.452 172 L N 0.857 121.940 121.223 -0.234 0.000 2.017 172 L HA -0.175 4.150 4.340 -0.024 0.000 0.208 172 L C 2.553 179.389 176.870 -0.056 0.000 1.073 172 L CA 1.466 56.220 54.840 -0.143 0.000 0.745 172 L CB -0.746 41.190 42.059 -0.204 0.000 0.894 172 L HN 0.027 nan 8.230 nan 0.000 0.432 173 S N -0.498 115.158 115.700 -0.073 0.000 2.383 173 S HA -0.201 4.255 4.470 -0.024 0.000 0.229 173 S C 1.879 176.430 174.600 -0.082 0.000 1.030 173 S CA 1.512 59.669 58.200 -0.071 0.000 1.002 173 S CB -0.316 62.854 63.200 -0.050 0.000 0.829 173 S HN 0.513 nan 8.310 nan 0.000 0.467 174 N N 0.939 119.596 118.700 -0.071 0.000 2.381 174 N HA 0.054 4.779 4.740 -0.024 0.000 0.182 174 N C 1.395 176.858 175.510 -0.079 0.000 1.025 174 N CA 0.948 53.958 53.050 -0.067 0.000 0.888 174 N CB -0.349 38.106 38.487 -0.053 0.000 0.965 174 N HN 0.360 nan 8.380 nan 0.000 0.438 175 S N -1.103 114.550 115.700 -0.078 0.000 2.548 175 S HA 0.262 4.718 4.470 -0.024 0.000 0.215 175 S C 1.381 175.833 174.600 -0.247 0.000 0.976 175 S CA 0.468 58.618 58.200 -0.084 0.000 0.908 175 S CB 0.753 63.977 63.200 0.039 0.000 0.781 175 S HN 0.546 nan 8.310 nan 0.000 0.519 176 G N 0.896 109.521 108.800 -0.292 0.000 2.184 176 G HA2 -0.191 3.755 3.960 -0.024 0.000 0.206 176 G HA3 -0.191 3.755 3.960 -0.024 0.000 0.206 176 G C -0.213 174.301 174.900 -0.644 0.000 0.995 176 G CA -0.692 44.134 45.100 -0.456 0.000 0.651 176 G HN 0.379 nan 8.290 nan 0.000 0.511 177 F N 2.322 122.096 119.950 -0.293 0.000 2.388 177 F HA 0.629 5.139 4.527 -0.028 0.000 0.358 177 F C 0.757 176.389 175.800 -0.281 0.000 1.122 177 F CA -0.965 56.737 58.000 -0.498 0.000 1.056 177 F CB 1.198 39.645 39.000 -0.922 0.000 1.155 177 F HN -0.175 nan 8.300 nan 0.000 0.461 178 R N 4.949 125.424 120.500 -0.041 0.000 2.215 178 R HA 0.393 4.718 4.340 -0.024 0.000 0.337 178 R C -0.379 175.998 176.300 0.129 0.000 1.010 178 R CA -0.477 55.564 56.100 -0.099 0.000 0.871 178 R CB 0.919 30.901 30.300 -0.531 0.000 1.134 178 R HN 0.680 nan 8.270 nan 0.000 0.477 179 I N 3.248 123.935 120.570 0.195 0.000 2.598 179 I HA -0.092 4.064 4.170 -0.024 0.000 0.284 179 I C 0.781 176.963 176.117 0.108 0.000 1.140 179 I CA 0.616 62.037 61.300 0.202 0.000 1.420 179 I CB 0.531 38.651 38.000 0.201 0.000 1.387 179 I HN 0.413 nan 8.210 nan 0.000 0.553 180 D N 3.534 123.965 120.400 0.053 0.000 2.454 180 D HA 0.110 4.735 4.640 -0.024 0.000 0.219 180 D C -0.179 176.143 176.300 0.036 0.000 1.081 180 D CA 0.539 54.582 54.000 0.073 0.000 0.867 180 D CB 0.630 41.495 40.800 0.109 0.000 1.054 180 D HN 0.552 nan 8.370 nan 0.000 0.500 181 D N -0.393 120.006 120.400 -0.001 0.000 2.886 181 D HA 0.282 4.907 4.640 -0.024 0.000 0.216 181 D C -1.652 174.649 176.300 0.001 0.000 1.256 181 D CA -0.444 53.558 54.000 0.003 0.000 0.844 181 D CB 2.282 43.074 40.800 -0.013 0.000 1.669 181 D HN -0.357 nan 8.370 nan 0.000 0.513 182 V N 3.446 123.385 119.914 0.042 0.000 2.531 182 V HA 0.554 4.659 4.120 -0.024 0.000 0.301 182 V C -0.425 175.719 176.094 0.083 0.000 1.034 182 V CA -0.719 61.624 62.300 0.070 0.000 0.865 182 V CB 1.714 33.617 31.823 0.133 0.000 0.995 182 V HN 0.501 nan 8.190 nan 0.000 0.424 183 K N 3.120 123.565 120.400 0.076 0.000 2.443 183 K HA 0.502 4.807 4.320 -0.024 0.000 0.252 183 K C -0.700 175.960 176.600 0.100 0.000 0.933 183 K CA -0.617 55.706 56.287 0.060 0.000 0.792 183 K CB 2.233 34.717 32.500 -0.025 0.000 1.185 183 K HN 0.797 nan 8.250 nan 0.000 0.425 184 E N 5.028 125.292 120.200 0.107 0.000 2.152 184 E HA 0.221 4.556 4.350 -0.024 0.000 0.285 184 E C -0.962 175.600 176.600 -0.063 0.000 1.043 184 E CA -0.411 55.997 56.400 0.014 0.000 0.839 184 E CB 0.611 30.359 29.700 0.080 0.000 1.069 184 E HN 0.428 nan 8.360 nan 0.000 0.399 185 L N 3.412 124.578 121.223 -0.095 0.000 2.332 185 L HA 0.483 4.808 4.340 -0.024 0.000 0.269 185 L C -0.142 176.801 176.870 0.122 0.000 1.016 185 L CA -1.080 53.728 54.840 -0.054 0.000 0.809 185 L CB 1.390 43.325 42.059 -0.207 0.000 1.280 185 L HN 0.627 nan 8.230 nan 0.000 0.447 186 D N -1.752 118.740 120.400 0.153 0.000 2.467 186 D HA 0.209 4.835 4.640 -0.024 0.000 0.245 186 D C 0.278 176.697 176.300 0.198 0.000 1.038 186 D CA -0.768 53.365 54.000 0.222 0.000 1.038 186 D CB 0.510 41.386 40.800 0.127 0.000 1.278 186 D HN 0.344 nan 8.370 nan 0.000 0.564 187 N N -0.080 118.759 118.700 0.232 0.000 2.094 187 N HA -0.238 4.487 4.740 -0.024 0.000 0.191 187 N C 1.348 176.856 175.510 -0.004 0.000 1.023 187 N CA 1.267 54.382 53.050 0.109 0.000 0.857 187 N CB -0.006 38.571 38.487 0.149 0.000 1.013 187 N HN 0.647 nan 8.380 nan 0.000 0.426 188 E N 0.450 120.682 120.200 0.054 0.000 2.097 188 E HA -0.252 4.084 4.350 -0.024 0.000 0.196 188 E C 1.937 178.542 176.600 0.009 0.000 1.000 188 E CA 1.070 57.493 56.400 0.037 0.000 0.804 188 E CB -0.188 29.546 29.700 0.057 0.000 0.740 188 E HN 0.401 nan 8.360 nan 0.000 0.454 189 Y N 0.673 120.938 120.300 -0.057 0.000 2.165 189 Y HA -0.226 4.307 4.550 -0.028 0.000 0.286 189 Y C 1.992 177.866 175.900 -0.043 0.000 1.155 189 Y CA 1.668 59.738 58.100 -0.051 0.000 1.164 189 Y CB -0.179 38.271 38.460 -0.018 0.000 0.978 189 Y HN -0.072 nan 8.280 nan 0.000 0.513 190 V N 0.507 120.331 119.914 -0.151 0.000 2.809 190 V HA -0.229 3.876 4.120 -0.024 0.000 0.256 190 V C 1.991 177.957 176.094 -0.214 0.000 1.080 190 V CA 1.755 63.943 62.300 -0.186 0.000 1.102 190 V CB -0.578 30.817 31.823 -0.713 0.000 0.705 190 V HN 0.319 nan 8.190 nan 0.000 0.475 191 K N 0.893 121.136 120.400 -0.261 0.000 2.360 191 K HA -0.226 4.080 4.320 -0.024 0.000 0.201 191 K C 2.220 178.672 176.600 -0.245 0.000 1.046 191 K CA 1.392 57.520 56.287 -0.265 0.000 0.945 191 K CB -0.143 32.294 32.500 -0.105 0.000 0.750 191 K HN 0.752 nan 8.250 nan 0.000 0.464 192 Q N 0.133 119.725 119.800 -0.347 0.000 2.297 192 Q HA -0.060 4.265 4.340 -0.024 0.000 0.204 192 Q C 0.018 175.748 176.000 -0.450 0.000 0.962 192 Q CA 0.618 56.153 55.803 -0.446 0.000 0.879 192 Q CB -0.089 28.243 28.738 -0.677 0.000 0.947 192 Q HN 0.066 nan 8.270 nan 0.000 0.462 193 F N 1.632 121.436 119.950 -0.243 0.000 2.389 193 F HA 0.221 4.733 4.527 -0.026 0.000 0.337 193 F C 1.217 176.923 175.800 -0.156 0.000 1.112 193 F CA -0.339 57.568 58.000 -0.156 0.000 1.192 193 F CB 0.700 39.639 39.000 -0.103 0.000 1.185 193 F HN 0.002 nan 8.300 nan 0.000 0.552 194 N N -0.371 118.389 118.700 0.101 0.000 2.325 194 N HA -0.035 4.690 4.740 -0.024 0.000 0.182 194 N C 0.117 175.643 175.510 0.025 0.000 1.088 194 N CA -0.072 52.996 53.050 0.030 0.000 0.879 194 N CB 0.250 38.759 38.487 0.036 0.000 0.983 194 N HN 0.570 nan 8.380 nan 0.000 0.471 195 S N 0.257 115.994 115.700 0.062 0.000 2.568 195 S HA 0.043 4.499 4.470 -0.024 0.000 0.282 195 S C 1.374 175.970 174.600 -0.006 0.000 1.338 195 S CA -0.348 57.881 58.200 0.048 0.000 1.045 195 S CB 0.971 64.237 63.200 0.109 0.000 0.873 195 S HN 0.089 nan 8.310 nan 0.000 0.516 196 M N 1.799 121.408 119.600 0.015 0.000 2.229 196 M HA -0.045 4.420 4.480 -0.024 0.000 0.264 196 M C 1.912 178.220 176.300 0.014 0.000 1.063 196 M CA 1.489 56.789 55.300 0.001 0.000 1.114 196 M CB -0.323 32.285 32.600 0.014 0.000 1.387 196 M HN 0.911 nan 8.290 nan 0.000 0.420 197 W N 1.442 122.643 121.300 -0.166 0.000 2.354 197 W HA -0.229 4.416 4.660 -0.025 0.000 0.315 197 W C 2.262 178.600 176.519 -0.301 0.000 1.206 197 W CA 1.651 58.868 57.345 -0.213 0.000 1.290 197 W CB -0.157 29.195 29.460 -0.179 0.000 1.152 197 W HN 0.215 nan 8.180 nan 0.000 0.489 198 A N 1.134 123.702 122.820 -0.421 0.000 1.902 198 A HA -0.226 4.079 4.320 -0.024 0.000 0.217 198 A C 1.984 179.156 177.584 -0.686 0.000 1.181 198 A CA 1.850 53.400 52.037 -0.812 0.000 0.623 198 A CB -0.794 17.813 19.000 -0.654 0.000 0.818 198 A HN 0.192 nan 8.150 nan 0.000 0.443 199 K N -0.193 119.905 120.400 -0.504 0.000 2.057 199 K HA -0.126 4.179 4.320 -0.024 0.000 0.207 199 K C 2.145 178.408 176.600 -0.561 0.000 1.049 199 K CA 1.507 57.398 56.287 -0.659 0.000 0.931 199 K CB -0.378 31.884 32.500 -0.397 0.000 0.714 199 K HN 0.502 nan 8.250 nan 0.000 0.440 200 R N 0.680 120.974 120.500 -0.342 0.000 2.083 200 R HA -0.055 4.270 4.340 -0.024 0.000 0.237 200 R C 2.553 178.660 176.300 -0.322 0.000 1.137 200 R CA 1.170 57.126 56.100 -0.240 0.000 0.951 200 R CB -0.439 29.744 30.300 -0.195 0.000 0.851 200 R HN 0.126 nan 8.270 nan 0.000 0.434 201 L N -0.134 120.766 121.223 -0.538 0.000 2.046 201 L HA -0.162 4.163 4.340 -0.024 0.000 0.208 201 L C 2.661 179.422 176.870 -0.182 0.000 1.077 201 L CA 1.304 55.892 54.840 -0.420 0.000 0.747 201 L CB -0.566 41.142 42.059 -0.584 0.000 0.896 201 L HN 0.276 nan 8.230 nan 0.000 0.432 202 A N -0.363 122.235 122.820 -0.370 0.000 1.897 202 A HA -0.140 4.166 4.320 -0.024 0.000 0.215 202 A C 1.872 179.409 177.584 -0.078 0.000 1.181 202 A CA 1.269 53.122 52.037 -0.307 0.000 0.620 202 A CB -0.523 18.134 19.000 -0.572 0.000 0.821 202 A HN 0.318 nan 8.150 nan 0.000 0.443 203 F N 0.216 120.106 119.950 -0.100 0.000 2.710 203 F HA 0.215 4.728 4.527 -0.024 0.000 0.298 203 F C 1.918 177.683 175.800 -0.059 0.000 1.137 203 F CA -0.391 57.566 58.000 -0.072 0.000 1.444 203 F CB -1.096 37.858 39.000 -0.076 0.000 1.111 203 F HN 0.214 nan 8.300 nan 0.000 0.580 204 G N 0.143 109.000 108.800 0.096 0.000 2.735 204 G HA2 0.179 4.124 3.960 -0.024 0.000 0.192 204 G HA3 0.179 4.124 3.960 -0.024 0.000 0.192 204 G C 0.171 175.088 174.900 0.029 0.000 1.547 204 G CA -0.690 44.432 45.100 0.035 0.000 1.080 204 G HN 0.028 nan 8.290 nan 0.000 0.569 205 R N 0.128 120.628 120.500 -0.000 0.000 2.734 205 R HA 0.164 4.489 4.340 -0.024 0.000 0.266 205 R C 0.478 176.782 176.300 0.007 0.000 1.044 205 R CA -0.255 55.844 56.100 -0.002 0.000 1.128 205 R CB 0.450 30.737 30.300 -0.022 0.000 1.010 205 R HN 0.444 nan 8.270 nan 0.000 0.461 206 K N 2.483 122.891 120.400 0.013 0.000 2.484 206 K HA -0.048 4.257 4.320 -0.024 0.000 0.280 206 K C -0.534 176.048 176.600 -0.030 0.000 1.013 206 K CA 0.752 57.052 56.287 0.022 0.000 1.029 206 K CB 0.480 32.993 32.500 0.021 0.000 0.902 206 K HN 0.454 nan 8.250 nan 0.000 0.481 207 R N 2.231 122.698 120.500 -0.055 0.000 2.725 207 R HA 0.243 4.569 4.340 -0.024 0.000 0.277 207 R C -1.017 175.064 176.300 -0.365 0.000 0.987 207 R CA -0.900 55.034 56.100 -0.277 0.000 0.901 207 R CB 2.176 32.143 30.300 -0.555 0.000 1.207 207 R HN 0.489 nan 8.270 nan 0.000 0.463 208 S N 1.929 117.385 115.700 -0.406 0.000 2.513 208 S HA 0.457 4.912 4.470 -0.024 0.000 0.276 208 S C -0.846 173.275 174.600 -0.799 0.000 1.254 208 S CA -0.266 57.653 58.200 -0.468 0.000 1.053 208 S CB 0.245 63.247 63.200 -0.330 0.000 0.958 208 S HN 0.255 nan 8.310 nan 0.000 0.491 209 F N 2.052 121.715 119.950 -0.480 0.000 2.508 209 F HA 0.618 5.131 4.527 -0.024 0.000 0.325 209 F C -0.545 174.896 175.800 -0.598 0.000 1.090 209 F CA -0.965 56.848 58.000 -0.312 0.000 0.945 209 F CB 1.239 40.242 39.000 0.005 0.000 1.156 209 F HN 0.394 nan 8.300 nan 0.000 0.463 210 F N 1.556 121.642 119.950 0.228 0.000 2.507 210 F HA 0.504 5.015 4.527 -0.027 0.000 0.328 210 F C -0.109 175.646 175.800 -0.076 0.000 1.136 210 F CA -0.887 57.155 58.000 0.071 0.000 0.930 210 F CB 1.854 40.918 39.000 0.106 0.000 1.166 210 F HN 0.308 nan 8.300 nan 0.000 0.436 211 R N 2.992 123.527 120.500 0.058 0.000 2.295 211 R HA 0.730 5.056 4.340 -0.024 0.000 0.324 211 R C -1.837 174.414 176.300 -0.081 0.000 0.968 211 R CA -0.438 55.638 56.100 -0.040 0.000 0.837 211 R CB 1.226 31.485 30.300 -0.069 0.000 1.133 211 R HN 0.567 nan 8.270 nan 0.000 0.450 212 V N 4.721 124.557 119.914 -0.130 0.000 2.347 212 V HA 0.361 4.466 4.120 -0.024 0.000 0.280 212 V C -0.291 175.620 176.094 -0.305 0.000 1.021 212 V CA -0.376 61.854 62.300 -0.117 0.000 0.847 212 V CB 1.256 33.077 31.823 -0.003 0.000 0.990 212 V HN 0.982 nan 8.190 nan 0.000 0.444 213 S N 3.308 118.735 115.700 -0.455 0.000 2.667 213 S HA 1.045 5.501 4.470 -0.024 0.000 0.292 213 S C -0.153 173.810 174.600 -1.062 0.000 1.126 213 S CA -0.050 57.566 58.200 -0.973 0.000 0.881 213 S CB 2.605 65.519 63.200 -0.477 0.000 1.132 213 S HN 1.387 nan 8.310 nan 0.000 0.492 214 G N 0.415 108.325 108.800 -1.482 0.000 2.452 214 G HA2 0.395 4.341 3.960 -0.024 0.000 0.224 214 G HA3 0.395 4.341 3.960 -0.024 0.000 0.224 214 G C -1.583 173.191 174.900 -0.211 0.000 1.208 214 G CA -0.328 44.443 45.100 -0.548 0.000 0.946 214 G HN 1.429 nan 8.290 nan 0.000 0.481 215 H N -0.889 118.295 119.070 0.190 0.000 2.797 215 H HA 0.822 5.365 4.556 -0.023 0.000 0.372 215 H C -0.474 175.046 175.328 0.321 0.000 1.168 215 H CA -0.777 55.427 56.048 0.260 0.000 1.163 215 H CB 1.280 31.133 29.762 0.152 0.000 1.778 215 H HN 0.468 nan 8.280 nan 0.000 0.551 216 V N 0.000 120.047 119.914 0.222 0.000 2.409 216 V HA 0.000 4.105 4.120 -0.024 0.000 0.244 216 V CA 0.000 62.276 62.300 -0.039 0.000 1.235 216 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 216 V HN 0.000 nan 8.190 nan 0.000 0.556