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 2ajz_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVITQDELS NPVTSGESVS IScRSSKDGR TYLNWFLQRP GQSPQLLIYL DATA SEQUENCE MSTRASGVSD RFSGSGSGTD FTLEISRVKA EDVGVYYcQQ FVEYPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.007 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 1 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 2 I N 0.830 121.394 120.570 -0.010 0.000 2.472 2 I HA 0.348 4.491 4.170 -0.045 0.000 0.290 2 I C -0.158 175.972 176.117 0.020 0.000 1.016 2 I CA -0.691 60.614 61.300 0.008 0.000 1.348 2 I CB 1.360 39.363 38.000 0.005 0.000 1.417 2 I HN -0.020 nan 8.210 nan 0.000 0.521 3 V N 7.337 127.272 119.914 0.034 0.000 2.409 3 V HA 0.410 4.503 4.120 -0.045 0.000 0.291 3 V C 0.005 176.134 176.094 0.059 0.000 1.020 3 V CA -0.462 61.865 62.300 0.045 0.000 0.848 3 V CB 1.712 33.560 31.823 0.042 0.000 0.990 3 V HN 0.451 nan 8.190 nan 0.000 0.430 4 I N 4.136 124.746 120.570 0.066 0.000 2.321 4 I HA 0.408 4.550 4.170 -0.045 0.000 0.291 4 I C 0.120 176.292 176.117 0.091 0.000 0.998 4 I CA -0.024 61.323 61.300 0.078 0.000 1.227 4 I CB 1.859 39.894 38.000 0.058 0.000 1.368 4 I HN 0.530 nan 8.210 nan 0.000 0.466 5 T N 6.065 120.679 114.554 0.101 0.000 2.797 5 T HA 0.380 4.702 4.350 -0.045 0.000 0.279 5 T C -0.423 174.351 174.700 0.123 0.000 0.991 5 T CA -0.683 61.478 62.100 0.101 0.000 0.979 5 T CB 1.390 70.310 68.868 0.087 0.000 0.943 5 T HN 0.471 nan 8.240 nan 0.000 0.444 6 Q N 2.079 121.951 119.800 0.121 0.000 2.316 6 Q HA 0.381 4.694 4.340 -0.045 0.000 0.264 6 Q C -1.155 174.913 176.000 0.113 0.000 0.987 6 Q CA -1.000 54.890 55.803 0.145 0.000 0.852 6 Q CB 1.707 30.538 28.738 0.155 0.000 1.287 6 Q HN 0.535 nan 8.270 nan 0.000 0.448 7 D N 2.251 122.721 120.400 0.117 0.000 2.210 7 D HA 0.087 4.700 4.640 -0.045 0.000 0.249 7 D C -0.172 176.172 176.300 0.074 0.000 1.062 7 D CA -0.334 53.717 54.000 0.084 0.000 0.891 7 D CB 1.007 41.854 40.800 0.077 0.000 1.186 7 D HN 0.405 nan 8.370 nan 0.000 0.432 8 E N 1.019 121.251 120.200 0.054 0.000 2.373 8 E HA 0.298 4.621 4.350 -0.045 0.000 0.263 8 E C -0.598 176.025 176.600 0.038 0.000 1.073 8 E CA -0.769 55.658 56.400 0.045 0.000 0.894 8 E CB 0.703 30.424 29.700 0.035 0.000 1.008 8 E HN 0.089 nan 8.360 nan 0.000 0.420 9 L N 2.386 123.630 121.223 0.035 0.000 2.371 9 L HA 0.034 4.346 4.340 -0.045 0.000 0.272 9 L C 1.353 178.238 176.870 0.025 0.000 1.124 9 L CA 0.381 55.236 54.840 0.024 0.000 0.816 9 L CB 1.327 43.398 42.059 0.020 0.000 1.129 9 L HN 0.865 nan 8.230 nan 0.000 0.448 10 S N 0.882 116.594 115.700 0.019 0.000 2.496 10 S HA 0.098 4.541 4.470 -0.045 0.000 0.224 10 S C 0.382 174.996 174.600 0.022 0.000 0.996 10 S CA 0.080 58.291 58.200 0.018 0.000 0.927 10 S CB -0.506 62.702 63.200 0.013 0.000 0.774 10 S HN 0.799 nan 8.310 nan 0.000 0.524 11 N N 0.166 118.883 118.700 0.029 0.000 2.935 11 N HA 0.285 4.998 4.740 -0.045 0.000 0.248 11 N C -3.758 171.786 175.510 0.058 0.000 1.276 11 N CA -1.375 51.700 53.050 0.042 0.000 0.906 11 N CB 0.526 39.034 38.487 0.035 0.000 1.564 11 N HN -0.064 nan 8.380 nan 0.000 0.500 12 P HA 0.100 nan 4.420 nan 0.000 0.268 12 P C 0.192 177.535 177.300 0.071 0.000 1.205 12 P CA -0.236 62.932 63.100 0.114 0.000 0.771 12 P CB 0.829 32.653 31.700 0.207 0.000 0.858 13 V N 0.106 120.046 119.914 0.043 0.000 2.966 13 V HA 0.541 4.634 4.120 -0.045 0.000 0.317 13 V C 0.103 176.196 176.094 -0.001 0.000 1.070 13 V CA -0.552 61.755 62.300 0.011 0.000 1.008 13 V CB 1.080 32.894 31.823 -0.015 0.000 1.070 13 V HN 0.504 nan 8.190 nan 0.000 0.457 14 T N 2.551 117.096 114.554 -0.014 0.000 2.817 14 T HA 0.289 4.612 4.350 -0.045 0.000 0.293 14 T C 0.322 174.999 174.700 -0.039 0.000 0.964 14 T CA 0.303 62.387 62.100 -0.025 0.000 1.085 14 T CB 0.961 69.817 68.868 -0.021 0.000 0.921 14 T HN 1.111 nan 8.240 nan 0.000 0.502 15 S N 2.424 118.097 115.700 -0.045 0.000 2.546 15 S HA 0.370 4.812 4.470 -0.045 0.000 0.290 15 S C 1.511 176.082 174.600 -0.048 0.000 1.290 15 S CA 0.694 58.865 58.200 -0.048 0.000 1.069 15 S CB -0.498 62.672 63.200 -0.050 0.000 0.846 15 S HN 1.257 nan 8.310 nan 0.000 0.495 16 G N 3.269 112.035 108.800 -0.056 0.000 2.157 16 G HA2 -0.147 3.786 3.960 -0.045 0.000 0.239 16 G HA3 -0.147 3.786 3.960 -0.045 0.000 0.239 16 G C -0.131 174.732 174.900 -0.062 0.000 0.982 16 G CA 0.168 45.233 45.100 -0.057 0.000 0.650 16 G HN 0.671 nan 8.290 nan 0.000 0.527 17 E N 0.169 120.329 120.200 -0.067 0.000 2.243 17 E HA 0.639 4.961 4.350 -0.045 0.000 0.260 17 E C -0.213 176.331 176.600 -0.092 0.000 0.985 17 E CA -0.521 55.838 56.400 -0.068 0.000 0.858 17 E CB 1.393 31.060 29.700 -0.055 0.000 1.210 17 E HN 0.105 nan 8.360 nan 0.000 0.411 18 S N 0.465 116.110 115.700 -0.091 0.000 2.475 18 S HA 0.387 4.830 4.470 -0.045 0.000 0.281 18 S C -0.162 174.367 174.600 -0.117 0.000 1.198 18 S CA -0.630 57.502 58.200 -0.114 0.000 1.063 18 S CB 0.738 63.879 63.200 -0.098 0.000 0.972 18 S HN 0.198 nan 8.310 nan 0.000 0.486 19 V N 2.780 122.600 119.914 -0.157 0.000 2.628 19 V HA 0.577 4.670 4.120 -0.045 0.000 0.306 19 V C -0.143 175.840 176.094 -0.185 0.000 1.045 19 V CA -0.715 61.490 62.300 -0.159 0.000 0.905 19 V CB 2.165 33.882 31.823 -0.178 0.000 0.997 19 V HN 0.810 nan 8.190 nan 0.000 0.436 20 S N 4.341 119.949 115.700 -0.153 0.000 2.519 20 S HA 0.709 5.152 4.470 -0.045 0.000 0.309 20 S C -0.587 173.922 174.600 -0.150 0.000 1.100 20 S CA -0.397 57.711 58.200 -0.153 0.000 1.059 20 S CB 1.110 64.255 63.200 -0.092 0.000 1.008 20 S HN 0.524 nan 8.310 nan 0.000 0.478 21 I N 2.283 122.723 120.570 -0.216 0.000 2.404 21 I HA 0.421 4.564 4.170 -0.045 0.000 0.293 21 I C -0.079 176.037 176.117 -0.002 0.000 0.992 21 I CA -0.425 60.784 61.300 -0.152 0.000 1.149 21 I CB 1.985 39.807 38.000 -0.295 0.000 1.315 21 I HN 0.437 nan 8.210 nan 0.000 0.446 22 S N 4.346 120.141 115.700 0.158 0.000 2.501 22 S HA 0.542 4.985 4.470 -0.045 0.000 0.301 22 S C -0.954 173.888 174.600 0.404 0.000 1.096 22 S CA -0.579 57.788 58.200 0.279 0.000 1.063 22 S CB 1.926 65.222 63.200 0.160 0.000 1.042 22 S HN 0.752 nan 8.310 nan 0.000 0.494 23 c N 3.720 122.603 118.600 0.471 0.000 2.535 23 c HA 0.806 5.348 4.570 -0.045 0.000 0.319 23 c C -0.739 173.561 174.090 0.349 0.000 1.171 23 c CA -0.590 55.959 56.329 0.367 0.000 1.394 23 c CB 0.890 43.554 42.510 0.256 0.000 1.990 23 c HN 1.070 nan 8.230 nan 0.000 0.466 24 R N 3.276 123.921 120.500 0.242 0.000 2.621 24 R HA 0.681 4.994 4.340 -0.045 0.000 0.292 24 R C -0.900 175.515 176.300 0.192 0.000 0.969 24 R CA -0.005 56.226 56.100 0.218 0.000 0.887 24 R CB 1.963 32.341 30.300 0.129 0.000 1.180 24 R HN 0.835 nan 8.270 nan 0.000 0.450 25 S N 0.974 116.812 115.700 0.229 0.000 2.509 25 S HA 0.182 4.624 4.470 -0.045 0.000 0.297 25 S C 0.560 175.230 174.600 0.116 0.000 1.118 25 S CA -0.490 57.816 58.200 0.177 0.000 1.074 25 S CB 1.365 64.717 63.200 0.252 0.000 1.038 25 S HN 0.703 nan 8.310 nan 0.000 0.498 26 S N 3.109 118.858 115.700 0.082 0.000 2.671 26 S HA 0.164 4.607 4.470 -0.045 0.000 0.220 26 S C 0.788 175.420 174.600 0.052 0.000 0.951 26 S CA 0.141 58.376 58.200 0.058 0.000 0.932 26 S CB -0.471 62.756 63.200 0.045 0.000 0.777 26 S HN 0.859 nan 8.310 nan 0.000 0.508 27 K N 0.180 120.618 120.400 0.064 0.000 2.574 27 K HA 0.144 4.436 4.320 -0.045 0.000 0.215 27 K C 0.360 176.998 176.600 0.063 0.000 1.485 27 K CA 0.458 56.776 56.287 0.050 0.000 1.006 27 K CB -0.205 32.312 32.500 0.029 0.000 1.254 27 K HN 0.258 nan 8.250 nan 0.000 0.580 28 D N 1.191 121.647 120.400 0.093 0.000 2.328 28 D HA 0.132 4.745 4.640 -0.045 0.000 0.226 28 D C 1.203 177.556 176.300 0.089 0.000 1.066 28 D CA 0.634 54.690 54.000 0.094 0.000 0.861 28 D CB 0.436 41.312 40.800 0.128 0.000 0.912 28 D HN 0.440 nan 8.370 nan 0.000 0.521 29 G N 0.353 109.207 108.800 0.089 0.000 2.184 29 G HA2 -0.356 3.577 3.960 -0.045 0.000 0.264 29 G HA3 -0.356 3.577 3.960 -0.045 0.000 0.264 29 G C 0.307 175.250 174.900 0.071 0.000 0.975 29 G CA 0.122 45.264 45.100 0.071 0.000 0.642 29 G HN 0.487 nan 8.290 nan 0.000 0.536 30 R N 0.412 120.971 120.500 0.098 0.000 2.404 30 R HA 0.541 4.854 4.340 -0.045 0.000 0.291 30 R C -0.438 175.905 176.300 0.071 0.000 1.025 30 R CA -0.065 56.040 56.100 0.009 0.000 0.991 30 R CB 0.936 31.160 30.300 -0.127 0.000 1.053 30 R HN 0.125 nan 8.270 nan 0.000 0.479 31 T N 3.376 117.926 114.554 -0.006 0.000 2.781 31 T HA 0.200 4.523 4.350 -0.045 0.000 0.305 31 T C -0.765 173.927 174.700 -0.013 0.000 1.001 31 T CA -0.423 61.742 62.100 0.108 0.000 0.950 31 T CB 0.079 69.058 68.868 0.185 0.000 0.955 31 T HN 0.309 nan 8.240 nan 0.000 0.471 32 Y N 3.811 124.135 120.300 0.039 0.000 2.594 32 Y HA 0.482 5.003 4.550 -0.048 0.000 0.344 32 Y C 0.009 175.872 175.900 -0.063 0.000 1.185 32 Y CA -1.007 57.115 58.100 0.037 0.000 1.565 32 Y CB -0.062 38.478 38.460 0.134 0.000 1.415 32 Y HN 0.450 nan 8.280 nan 0.000 0.488 33 L N 3.542 124.700 121.223 -0.107 0.000 2.436 33 L HA 0.610 4.923 4.340 -0.045 0.000 0.268 33 L C -1.461 175.256 176.870 -0.255 0.000 0.974 33 L CA -0.514 54.137 54.840 -0.315 0.000 0.826 33 L CB 1.472 43.073 42.059 -0.763 0.000 1.291 33 L HN 0.320 nan 8.230 nan 0.000 0.406 34 N N 3.203 121.746 118.700 -0.262 0.000 2.335 34 N HA 0.538 5.251 4.740 -0.045 0.000 0.304 34 N C -1.857 173.491 175.510 -0.269 0.000 1.135 34 N CA -0.163 52.762 53.050 -0.209 0.000 0.817 34 N CB 1.538 39.945 38.487 -0.134 0.000 1.294 34 N HN 0.534 nan 8.380 nan 0.000 0.497 35 W N 0.902 122.129 121.300 -0.122 0.000 2.656 35 W HA 0.549 5.180 4.660 -0.049 0.000 0.327 35 W C -0.841 175.596 176.519 -0.135 0.000 1.041 35 W CA -0.520 56.852 57.345 0.045 0.000 1.229 35 W CB 1.040 30.550 29.460 0.084 0.000 1.397 35 W HN 0.301 nan 8.180 nan 0.000 0.479 36 F N 3.247 123.447 119.950 0.417 0.000 2.577 36 F HA 0.640 5.144 4.527 -0.038 0.000 0.318 36 F C -0.577 175.323 175.800 0.167 0.000 1.065 36 F CA -1.292 56.845 58.000 0.228 0.000 0.929 36 F CB 1.480 40.575 39.000 0.159 0.000 1.237 36 F HN -0.023 nan 8.300 nan 0.000 0.468 37 L N 2.294 123.606 121.223 0.148 0.000 2.362 37 L HA 0.560 4.873 4.340 -0.045 0.000 0.275 37 L C -1.161 175.689 176.870 -0.033 0.000 0.998 37 L CA -0.322 54.409 54.840 -0.182 0.000 0.820 37 L CB 1.832 43.643 42.059 -0.413 0.000 1.270 37 L HN 0.706 nan 8.230 nan 0.000 0.415 38 Q N 4.565 124.361 119.800 -0.007 0.000 2.310 38 Q HA 0.536 4.849 4.340 -0.045 0.000 0.270 38 Q C -1.137 174.869 176.000 0.008 0.000 1.025 38 Q CA -0.691 55.127 55.803 0.026 0.000 0.772 38 Q CB 1.511 30.291 28.738 0.071 0.000 1.253 38 Q HN 0.750 nan 8.270 nan 0.000 0.450 39 R N 3.305 123.801 120.500 -0.008 0.000 2.573 39 R HA 0.443 4.756 4.340 -0.045 0.000 0.272 39 R C -2.382 173.928 176.300 0.017 0.000 1.009 39 R CA -1.969 54.132 56.100 0.002 0.000 1.059 39 R CB 0.599 30.895 30.300 -0.006 0.000 1.112 39 R HN 0.465 nan 8.270 nan 0.000 0.517 40 P HA -0.037 nan 4.420 nan 0.000 0.258 40 P C 0.264 177.574 177.300 0.016 0.000 1.187 40 P CA 1.139 64.258 63.100 0.031 0.000 0.767 40 P CB 0.365 32.088 31.700 0.038 0.000 0.770 41 G N 1.591 110.400 108.800 0.013 0.000 2.136 41 G HA2 -0.187 3.746 3.960 -0.045 0.000 0.242 41 G HA3 -0.187 3.746 3.960 -0.045 0.000 0.242 41 G C -0.043 174.852 174.900 -0.008 0.000 0.989 41 G CA -0.360 44.742 45.100 0.003 0.000 0.682 41 G HN 0.520 nan 8.290 nan 0.000 0.522 42 Q N -0.238 119.555 119.800 -0.011 0.000 2.445 42 Q HA 0.698 5.011 4.340 -0.045 0.000 0.281 42 Q C -0.099 175.880 176.000 -0.035 0.000 1.101 42 Q CA -0.615 55.176 55.803 -0.020 0.000 0.833 42 Q CB 1.585 30.314 28.738 -0.015 0.000 1.416 42 Q HN 0.196 nan 8.270 nan 0.000 0.451 43 S N 1.589 117.266 115.700 -0.039 0.000 2.617 43 S HA 0.437 4.880 4.470 -0.045 0.000 0.269 43 S C -2.130 172.439 174.600 -0.051 0.000 1.292 43 S CA -0.753 57.412 58.200 -0.059 0.000 1.010 43 S CB 0.294 63.466 63.200 -0.046 0.000 0.944 43 S HN 0.337 nan 8.310 nan 0.000 0.536 44 P HA 0.085 nan 4.420 nan 0.000 0.270 44 P C -0.788 176.581 177.300 0.115 0.000 1.227 44 P CA -0.177 62.906 63.100 -0.029 0.000 0.788 44 P CB 0.360 31.927 31.700 -0.222 0.000 0.926 45 Q N 1.239 121.172 119.800 0.222 0.000 2.269 45 Q HA 0.330 4.643 4.340 -0.045 0.000 0.263 45 Q C -1.411 174.645 176.000 0.094 0.000 0.983 45 Q CA -0.988 54.895 55.803 0.134 0.000 0.777 45 Q CB 1.297 30.040 28.738 0.009 0.000 1.273 45 Q HN 0.277 nan 8.270 nan 0.000 0.440 46 L N 4.592 125.782 121.223 -0.055 0.000 2.499 46 L HA 0.057 4.370 4.340 -0.045 0.000 0.273 46 L C -0.267 176.447 176.870 -0.259 0.000 1.195 46 L CA 0.910 55.473 54.840 -0.462 0.000 0.882 46 L CB 0.379 42.183 42.059 -0.426 0.000 1.133 46 L HN 0.898 nan 8.230 nan 0.000 0.483 47 L N 4.793 125.870 121.223 -0.243 0.000 2.453 47 L HA 0.314 4.627 4.340 -0.045 0.000 0.190 47 L C -0.074 176.769 176.870 -0.046 0.000 1.093 47 L CA -0.071 54.675 54.840 -0.155 0.000 0.834 47 L CB 0.168 42.145 42.059 -0.136 0.000 1.090 47 L HN 0.449 nan 8.230 nan 0.000 0.489 48 I N -0.723 119.866 120.570 0.031 0.000 2.730 48 I HA 0.339 4.482 4.170 -0.045 0.000 0.298 48 I C -0.989 175.186 176.117 0.097 0.000 1.089 48 I CA -0.704 60.652 61.300 0.092 0.000 1.041 48 I CB 1.770 39.883 38.000 0.187 0.000 1.235 48 I HN 0.050 nan 8.210 nan 0.000 0.423 49 Y N 1.973 122.209 120.300 -0.106 0.000 2.644 49 Y HA 0.691 5.216 4.550 -0.042 0.000 0.338 49 Y C 0.245 176.056 175.900 -0.148 0.000 1.119 49 Y CA -1.620 56.373 58.100 -0.177 0.000 1.060 49 Y CB 1.101 39.414 38.460 -0.244 0.000 1.294 49 Y HN 0.400 nan 8.280 nan 0.000 0.472 50 L N 2.482 123.622 121.223 -0.139 0.000 3.839 50 L HA -0.421 3.892 4.340 -0.045 0.000 0.416 50 L C 1.386 178.133 176.870 -0.206 0.000 1.195 50 L CA 1.247 55.914 54.840 -0.289 0.000 0.946 50 L CB -0.926 40.901 42.059 -0.387 0.000 1.891 50 L HN 1.097 nan 8.230 nan 0.000 0.963 51 M N -1.070 118.461 119.600 -0.115 0.000 2.790 51 M HA -0.431 4.021 4.480 -0.045 0.000 0.142 51 M C 0.902 177.251 176.300 0.083 0.000 0.704 51 M CA 2.629 57.937 55.300 0.014 0.000 0.542 51 M CB -1.026 31.628 32.600 0.089 0.000 2.003 51 M HN 0.627 nan 8.290 nan 0.000 0.256 52 S N -0.660 115.023 115.700 -0.029 0.000 2.749 52 S HA 0.372 4.815 4.470 -0.045 0.000 0.246 52 S C -0.054 174.468 174.600 -0.129 0.000 1.023 52 S CA 0.078 58.261 58.200 -0.028 0.000 1.012 52 S CB 0.646 63.842 63.200 -0.007 0.000 0.942 52 S HN 0.500 nan 8.310 nan 0.000 0.531 53 T N 2.721 117.101 114.554 -0.290 0.000 2.771 53 T HA 0.406 4.728 4.350 -0.045 0.000 0.281 53 T C -0.270 174.232 174.700 -0.331 0.000 0.982 53 T CA -0.534 61.306 62.100 -0.434 0.000 0.978 53 T CB 1.169 69.517 68.868 -0.865 0.000 0.930 53 T HN 0.249 nan 8.240 nan 0.000 0.447 54 R N 2.055 122.472 120.500 -0.139 0.000 2.401 54 R HA 0.459 4.772 4.340 -0.045 0.000 0.299 54 R C 0.633 176.983 176.300 0.085 0.000 1.064 54 R CA -0.311 55.782 56.100 -0.013 0.000 1.000 54 R CB 0.438 30.745 30.300 0.011 0.000 0.973 54 R HN 0.815 nan 8.270 nan 0.000 0.438 55 A N 2.850 125.743 122.820 0.122 0.000 2.409 55 A HA 0.025 4.318 4.320 -0.045 0.000 0.246 55 A C 0.284 177.903 177.584 0.058 0.000 1.099 55 A CA -0.013 52.103 52.037 0.131 0.000 0.789 55 A CB 0.462 19.462 19.000 -0.000 0.000 1.053 55 A HN 0.690 nan 8.150 nan 0.000 0.503 56 S N -0.637 115.080 115.700 0.029 0.000 2.564 56 S HA 0.442 4.885 4.470 -0.045 0.000 0.278 56 S C 1.233 175.831 174.600 -0.004 0.000 1.333 56 S CA 0.728 58.936 58.200 0.013 0.000 1.048 56 S CB -0.014 63.186 63.200 -0.001 0.000 0.900 56 S HN 2.479 nan 8.310 nan 0.000 0.505 57 G N 2.461 111.263 108.800 0.003 0.000 2.198 57 G HA2 -0.192 3.741 3.960 -0.045 0.000 0.260 57 G HA3 -0.192 3.741 3.960 -0.045 0.000 0.260 57 G C -0.107 174.792 174.900 -0.003 0.000 1.025 57 G CA 0.279 45.379 45.100 0.000 0.000 0.769 57 G HN 1.046 nan 8.290 nan 0.000 0.507 58 V N 0.478 120.392 119.914 0.001 0.000 2.435 58 V HA 0.683 4.776 4.120 -0.045 0.000 0.290 58 V C 1.182 177.319 176.094 0.071 0.000 1.030 58 V CA -0.213 62.081 62.300 -0.010 0.000 0.881 58 V CB 1.556 33.343 31.823 -0.061 0.000 0.983 58 V HN 0.801 nan 8.190 nan 0.000 0.445 59 S N 2.851 118.639 115.700 0.146 0.000 2.558 59 S HA -0.103 4.340 4.470 -0.045 0.000 0.297 59 S C 1.216 175.945 174.600 0.215 0.000 1.283 59 S CA 0.466 58.796 58.200 0.215 0.000 1.044 59 S CB 0.229 63.637 63.200 0.347 0.000 0.789 59 S HN 1.002 nan 8.310 nan 0.000 0.500 60 D N 3.802 124.270 120.400 0.113 0.000 2.363 60 D HA -0.056 4.557 4.640 -0.045 0.000 0.226 60 D C 1.295 177.619 176.300 0.040 0.000 1.020 60 D CA 0.314 54.356 54.000 0.071 0.000 0.892 60 D CB -0.160 40.658 40.800 0.031 0.000 0.900 60 D HN 0.626 nan 8.370 nan 0.000 0.531 61 R N -0.708 119.807 120.500 0.025 0.000 2.276 61 R HA 0.124 4.436 4.340 -0.045 0.000 0.203 61 R C -0.035 176.078 176.300 -0.311 0.000 1.017 61 R CA 0.243 56.244 56.100 -0.165 0.000 1.010 61 R CB 0.034 30.168 30.300 -0.277 0.000 0.900 61 R HN 0.123 nan 8.270 nan 0.000 0.469 62 F N 0.473 120.399 119.950 -0.040 0.000 2.443 62 F HA 0.290 4.793 4.527 -0.039 0.000 0.335 62 F C 0.310 176.069 175.800 -0.069 0.000 1.104 62 F CA -0.627 57.337 58.000 -0.061 0.000 1.013 62 F CB 1.862 40.845 39.000 -0.028 0.000 1.136 62 F HN -0.176 nan 8.300 nan 0.000 0.470 63 S N 0.994 116.725 115.700 0.053 0.000 2.535 63 S HA 0.816 5.259 4.470 -0.045 0.000 0.272 63 S C -0.831 173.752 174.600 -0.030 0.000 1.149 63 S CA -0.930 57.275 58.200 0.009 0.000 0.888 63 S CB 1.352 64.543 63.200 -0.014 0.000 1.110 63 S HN 0.951 nan 8.310 nan 0.000 0.463 64 G N 0.685 109.494 108.800 0.014 0.000 2.432 64 G HA2 0.794 4.727 3.960 -0.045 0.000 0.331 64 G HA3 0.794 4.727 3.960 -0.045 0.000 0.331 64 G C -0.532 174.434 174.900 0.109 0.000 1.170 64 G CA -0.457 44.685 45.100 0.069 0.000 0.943 64 G HN 1.674 nan 8.290 nan 0.000 0.483 65 S N -0.914 114.885 115.700 0.166 0.000 2.625 65 S HA 0.962 5.404 4.470 -0.045 0.000 0.271 65 S C -0.231 174.488 174.600 0.199 0.000 1.161 65 S CA -0.082 58.202 58.200 0.141 0.000 0.820 65 S CB 1.791 65.027 63.200 0.060 0.000 1.137 65 S HN 2.418 nan 8.310 nan 0.000 0.470 66 G N 0.328 109.187 108.800 0.099 0.000 2.356 66 G HA2 0.463 4.396 3.960 -0.045 0.000 0.300 66 G HA3 0.463 4.396 3.960 -0.045 0.000 0.300 66 G C -0.226 174.594 174.900 -0.133 0.000 1.331 66 G CA 0.058 45.120 45.100 -0.064 0.000 0.905 66 G HN 1.666 nan 8.290 nan 0.000 0.587 67 S N -1.074 114.430 115.700 -0.326 0.000 2.354 67 S HA 0.653 5.096 4.470 -0.045 0.000 0.209 67 S C 1.789 176.266 174.600 -0.205 0.000 1.248 67 S CA 1.076 59.149 58.200 -0.212 0.000 1.211 67 S CB 0.443 63.525 63.200 -0.198 0.000 0.896 67 S HN 2.032 nan 8.310 nan 0.000 0.447 68 G N -0.446 108.265 108.800 -0.148 0.000 2.944 68 G HA2 0.272 4.205 3.960 -0.045 0.000 0.220 68 G HA3 0.272 4.205 3.960 -0.045 0.000 0.220 68 G C 0.975 175.902 174.900 0.045 0.000 1.100 68 G CA 0.694 45.819 45.100 0.042 0.000 0.780 68 G HN 0.896 nan 8.290 nan 0.000 0.539 69 T N -3.108 111.321 114.554 -0.209 0.000 3.041 69 T HA 0.239 4.562 4.350 -0.045 0.000 0.276 69 T C -0.519 174.034 174.700 -0.246 0.000 0.948 69 T CA -0.228 61.824 62.100 -0.080 0.000 0.885 69 T CB 0.849 69.716 68.868 -0.001 0.000 1.175 69 T HN -0.025 nan 8.240 nan 0.000 0.529 70 D N 1.082 121.089 120.400 -0.655 0.000 2.593 70 D HA 0.556 5.169 4.640 -0.045 0.000 0.251 70 D C -1.327 174.505 176.300 -0.780 0.000 1.140 70 D CA -0.275 53.459 54.000 -0.443 0.000 0.855 70 D CB 1.724 42.399 40.800 -0.209 0.000 1.267 70 D HN 0.232 nan 8.370 nan 0.000 0.532 71 F N 0.035 120.084 119.950 0.165 0.000 2.577 71 F HA 0.534 5.036 4.527 -0.042 0.000 0.318 71 F C 0.393 176.389 175.800 0.327 0.000 1.065 71 F CA -0.655 57.498 58.000 0.255 0.000 0.929 71 F CB 2.461 41.649 39.000 0.313 0.000 1.237 71 F HN -0.077 nan 8.300 nan 0.000 0.468 72 T N 2.853 117.677 114.554 0.450 0.000 2.991 72 T HA 0.435 4.758 4.350 -0.045 0.000 0.303 72 T C -1.563 173.112 174.700 -0.040 0.000 1.015 72 T CA -0.418 61.793 62.100 0.185 0.000 1.007 72 T CB 1.562 70.469 68.868 0.065 0.000 1.034 72 T HN 0.465 nan 8.240 nan 0.000 0.446 73 L N 3.398 124.353 121.223 -0.446 0.000 2.264 73 L HA 0.696 5.009 4.340 -0.045 0.000 0.289 73 L C -0.110 176.530 176.870 -0.383 0.000 1.044 73 L CA -0.392 54.032 54.840 -0.693 0.000 0.807 73 L CB 0.943 42.167 42.059 -1.392 0.000 1.192 73 L HN 0.616 nan 8.230 nan 0.000 0.425 74 E N 5.011 125.064 120.200 -0.245 0.000 2.151 74 E HA 0.473 4.796 4.350 -0.045 0.000 0.275 74 E C -1.279 175.167 176.600 -0.255 0.000 0.936 74 E CA -0.195 56.080 56.400 -0.209 0.000 0.777 74 E CB 0.911 30.529 29.700 -0.138 0.000 1.108 74 E HN 0.621 nan 8.360 nan 0.000 0.401 75 I N 4.106 124.482 120.570 -0.323 0.000 2.371 75 I HA 0.232 4.375 4.170 -0.045 0.000 0.282 75 I C -0.350 175.551 176.117 -0.359 0.000 1.031 75 I CA -0.638 60.367 61.300 -0.491 0.000 1.180 75 I CB 1.447 39.108 38.000 -0.563 0.000 1.336 75 I HN 0.405 nan 8.210 nan 0.000 0.467 76 S N 6.101 121.610 115.700 -0.319 0.000 2.565 76 S HA 0.294 4.737 4.470 -0.045 0.000 0.276 76 S C 0.186 174.662 174.600 -0.207 0.000 1.326 76 S CA -0.605 57.469 58.200 -0.211 0.000 1.045 76 S CB 0.505 63.610 63.200 -0.157 0.000 0.918 76 S HN 0.663 nan 8.310 nan 0.000 0.505 77 R N -0.394 120.017 120.500 -0.147 0.000 2.865 77 R HA -0.144 4.169 4.340 -0.045 0.000 0.269 77 R C -0.462 175.752 176.300 -0.143 0.000 0.915 77 R CA -0.165 55.863 56.100 -0.120 0.000 0.715 77 R CB -2.179 28.064 30.300 -0.096 0.000 1.735 77 R HN 0.401 nan 8.270 nan 0.000 0.506 78 V N 2.265 122.094 119.914 -0.142 0.000 2.637 78 V HA 0.135 4.228 4.120 -0.045 0.000 0.296 78 V C 0.634 176.684 176.094 -0.075 0.000 1.046 78 V CA 0.365 62.585 62.300 -0.134 0.000 1.066 78 V CB 0.868 32.619 31.823 -0.120 0.000 0.968 78 V HN 0.456 nan 8.190 nan 0.000 0.483 79 K N 4.851 125.225 120.400 -0.043 0.000 2.221 79 K HA 0.613 4.906 4.320 -0.045 0.000 0.243 79 K C 0.951 177.556 176.600 0.008 0.000 0.968 79 K CA -0.161 56.117 56.287 -0.014 0.000 0.846 79 K CB 1.847 34.349 32.500 0.004 0.000 1.141 79 K HN 0.674 nan 8.250 nan 0.000 0.434 80 A N 1.381 124.197 122.820 -0.007 0.000 2.076 80 A HA -0.202 4.090 4.320 -0.045 0.000 0.220 80 A C 1.694 179.286 177.584 0.013 0.000 1.160 80 A CA 1.868 53.897 52.037 -0.012 0.000 0.653 80 A CB -0.649 18.328 19.000 -0.039 0.000 0.801 80 A HN 0.876 nan 8.150 nan 0.000 0.455 81 E N -0.672 119.547 120.200 0.033 0.000 2.502 81 E HA -0.082 4.241 4.350 -0.045 0.000 0.194 81 E C 0.101 176.764 176.600 0.105 0.000 1.062 81 E CA 0.694 57.125 56.400 0.052 0.000 0.867 81 E CB -0.120 29.611 29.700 0.051 0.000 0.888 81 E HN 0.489 nan 8.360 nan 0.000 0.510 82 D N 1.624 122.110 120.400 0.143 0.000 2.350 82 D HA -0.007 4.606 4.640 -0.045 0.000 0.213 82 D C 1.082 177.557 176.300 0.291 0.000 1.031 82 D CA 0.362 54.523 54.000 0.269 0.000 0.861 82 D CB 0.551 41.519 40.800 0.280 0.000 0.926 82 D HN 0.220 nan 8.370 nan 0.000 0.520 83 V N -1.197 118.820 119.914 0.173 0.000 3.139 83 V HA 0.601 4.694 4.120 -0.045 0.000 0.307 83 V C 0.738 176.918 176.094 0.143 0.000 1.095 83 V CA 0.373 62.776 62.300 0.171 0.000 1.160 83 V CB 0.808 32.682 31.823 0.086 0.000 1.003 83 V HN 0.319 nan 8.190 nan 0.000 0.489 84 G N 2.001 110.891 108.800 0.150 0.000 2.320 84 G HA2 0.312 4.245 3.960 -0.045 0.000 0.274 84 G HA3 0.312 4.245 3.960 -0.045 0.000 0.274 84 G C -1.196 173.757 174.900 0.088 0.000 1.324 84 G CA -0.287 44.853 45.100 0.068 0.000 0.957 84 G HN 1.547 nan 8.290 nan 0.000 0.481 85 V N 0.650 120.576 119.914 0.019 0.000 2.448 85 V HA 0.608 4.701 4.120 -0.045 0.000 0.295 85 V C -1.087 174.991 176.094 -0.026 0.000 1.025 85 V CA -0.683 61.631 62.300 0.023 0.000 0.859 85 V CB 1.163 32.985 31.823 -0.001 0.000 0.988 85 V HN 0.587 nan 8.190 nan 0.000 0.431 86 Y N 4.379 124.717 120.300 0.064 0.000 2.335 86 Y HA 0.664 5.192 4.550 -0.036 0.000 0.339 86 Y C -0.328 175.711 175.900 0.232 0.000 0.987 86 Y CA -0.524 57.733 58.100 0.263 0.000 1.140 86 Y CB 1.104 39.718 38.460 0.255 0.000 1.173 86 Y HN 0.542 nan 8.280 nan 0.000 0.486 87 Y N 1.445 122.047 120.300 0.504 0.000 2.549 87 Y HA 0.643 5.178 4.550 -0.026 0.000 0.339 87 Y C -0.010 176.111 175.900 0.369 0.000 1.053 87 Y CA -1.762 56.578 58.100 0.401 0.000 1.105 87 Y CB 1.437 40.068 38.460 0.285 0.000 1.258 87 Y HN 0.671 nan 8.280 nan 0.000 0.478 88 c N 0.649 119.371 118.600 0.204 0.000 2.507 88 c HA 0.826 5.368 4.570 -0.045 0.000 0.319 88 c C -0.808 173.240 174.090 -0.069 0.000 1.208 88 c CA -0.835 55.293 56.329 -0.335 0.000 1.619 88 c CB 1.104 42.967 42.510 -1.079 0.000 2.230 88 c HN 0.918 nan 8.230 nan 0.000 0.492 89 Q N 1.658 121.384 119.800 -0.123 0.000 2.356 89 Q HA 0.554 4.867 4.340 -0.045 0.000 0.270 89 Q C -1.018 174.891 176.000 -0.152 0.000 1.058 89 Q CA -0.172 55.522 55.803 -0.181 0.000 0.802 89 Q CB 1.922 30.475 28.738 -0.308 0.000 1.303 89 Q HN 0.898 nan 8.270 nan 0.000 0.444 90 Q N 2.035 121.772 119.800 -0.105 0.000 2.256 90 Q HA 0.325 4.638 4.340 -0.045 0.000 0.254 90 Q C -1.210 174.896 176.000 0.177 0.000 0.916 90 Q CA -0.120 55.673 55.803 -0.016 0.000 0.932 90 Q CB 0.943 29.664 28.738 -0.028 0.000 1.207 90 Q HN 0.642 nan 8.270 nan 0.000 0.426 91 F N 2.974 122.945 119.950 0.034 0.000 2.850 91 F HA 0.209 4.706 4.527 -0.049 0.000 0.329 91 F C 0.434 176.270 175.800 0.060 0.000 1.182 91 F CA -0.557 57.499 58.000 0.094 0.000 1.270 91 F CB 0.892 39.897 39.000 0.009 0.000 0.979 91 F HN 0.633 nan 8.300 nan 0.000 0.506 92 V N -2.190 117.725 119.914 0.002 0.000 2.949 92 V HA 0.264 4.356 4.120 -0.045 0.000 0.245 92 V C 0.228 176.177 176.094 -0.241 0.000 1.086 92 V CA 0.807 63.010 62.300 -0.160 0.000 1.097 92 V CB -0.270 31.517 31.823 -0.060 0.000 0.762 92 V HN 0.288 nan 8.190 nan 0.000 0.470 93 E N -1.235 118.809 120.200 -0.260 0.000 2.412 93 E HA 0.450 4.772 4.350 -0.045 0.000 0.279 93 E C -1.759 174.437 176.600 -0.674 0.000 0.984 93 E CA -1.114 55.026 56.400 -0.433 0.000 0.788 93 E CB 0.793 30.347 29.700 -0.243 0.000 1.277 93 E HN 0.132 nan 8.360 nan 0.000 0.455 94 Y N 1.307 121.231 120.300 -0.627 0.000 2.497 94 Y HA 0.217 4.738 4.550 -0.049 0.000 0.334 94 Y C -1.665 173.975 175.900 -0.435 0.000 1.199 94 Y CA -1.210 56.439 58.100 -0.751 0.000 1.425 94 Y CB 0.111 38.275 38.460 -0.494 0.000 1.291 94 Y HN 0.365 nan 8.280 nan 0.000 0.562 95 P HA 0.208 nan 4.420 nan 0.000 0.282 95 P C -1.071 175.993 177.300 -0.394 0.000 1.259 95 P CA -0.608 62.316 63.100 -0.292 0.000 0.826 95 P CB 0.863 32.500 31.700 -0.104 0.000 1.064 96 F N 0.151 120.053 119.950 -0.081 0.000 2.678 96 F HA 0.084 4.582 4.527 -0.048 0.000 0.358 96 F C 1.063 176.713 175.800 -0.251 0.000 1.256 96 F CA 0.090 57.974 58.000 -0.192 0.000 1.278 96 F CB -1.511 37.368 39.000 -0.202 0.000 1.681 96 F HN 0.073 nan 8.300 nan 0.000 0.661 97 T N 1.460 115.977 114.554 -0.062 0.000 2.867 97 T HA -0.070 4.252 4.350 -0.045 0.000 0.290 97 T C 0.008 174.632 174.700 -0.126 0.000 1.025 97 T CA 0.208 62.285 62.100 -0.039 0.000 1.146 97 T CB 0.038 68.905 68.868 -0.002 0.000 1.024 97 T HN 0.094 nan 8.240 nan 0.000 0.519 98 F N 0.931 120.918 119.950 0.062 0.000 2.408 98 F HA 0.589 5.097 4.527 -0.032 0.000 0.325 98 F C 1.233 177.087 175.800 0.090 0.000 1.082 98 F CA -0.575 57.460 58.000 0.059 0.000 1.032 98 F CB 0.989 39.995 39.000 0.011 0.000 1.259 98 F HN 0.696 nan 8.300 nan 0.000 0.503 99 G N -0.285 108.735 108.800 0.367 0.000 2.425 99 G HA2 0.370 4.303 3.960 -0.045 0.000 0.302 99 G HA3 0.370 4.303 3.960 -0.045 0.000 0.302 99 G C 0.486 175.573 174.900 0.312 0.000 1.159 99 G CA -0.256 45.001 45.100 0.261 0.000 0.865 99 G HN 0.717 nan 8.290 nan 0.000 0.515 100 S N 0.155 115.971 115.700 0.194 0.000 2.420 100 S HA 0.228 4.671 4.470 -0.045 0.000 0.237 100 S C 1.398 176.035 174.600 0.062 0.000 1.023 100 S CA 0.683 58.973 58.200 0.150 0.000 0.991 100 S CB -0.637 62.621 63.200 0.096 0.000 0.792 100 S HN 2.364 nan 8.310 nan 0.000 0.488 101 G N -0.499 108.283 108.800 -0.030 0.000 2.697 101 G HA2 0.142 4.075 3.960 -0.045 0.000 0.686 101 G HA3 0.142 4.075 3.960 -0.045 0.000 0.686 101 G C -0.740 174.071 174.900 -0.149 0.000 1.179 101 G CA -0.590 44.273 45.100 -0.395 0.000 0.765 101 G HN 0.439 nan 8.290 nan 0.000 0.649 102 T N 1.968 116.474 114.554 -0.081 0.000 2.848 102 T HA 0.582 4.905 4.350 -0.045 0.000 0.285 102 T C 0.181 174.932 174.700 0.085 0.000 0.995 102 T CA -0.628 61.503 62.100 0.052 0.000 0.970 102 T CB 1.867 70.820 68.868 0.142 0.000 0.976 102 T HN 0.728 nan 8.240 nan 0.000 0.441 103 K N 2.783 123.229 120.400 0.076 0.000 2.143 103 K HA 0.604 4.897 4.320 -0.045 0.000 0.272 103 K C -1.145 175.541 176.600 0.144 0.000 1.001 103 K CA -0.800 55.557 56.287 0.117 0.000 0.915 103 K CB 0.803 33.354 32.500 0.085 0.000 1.047 103 K HN 0.368 nan 8.250 nan 0.000 0.458 104 L N 3.310 124.653 121.223 0.200 0.000 2.333 104 L HA 0.393 4.706 4.340 -0.045 0.000 0.280 104 L C -1.211 175.750 176.870 0.152 0.000 1.004 104 L CA 0.082 55.019 54.840 0.162 0.000 0.820 104 L CB 1.611 43.799 42.059 0.216 0.000 1.247 104 L HN 0.703 nan 8.230 nan 0.000 0.416 105 E N 5.000 125.275 120.200 0.127 0.000 2.222 105 E HA 0.431 4.754 4.350 -0.045 0.000 0.267 105 E C -1.159 175.508 176.600 0.112 0.000 0.884 105 E CA -0.922 55.569 56.400 0.153 0.000 0.764 105 E CB 2.539 32.366 29.700 0.211 0.000 1.169 105 E HN 0.381 nan 8.360 nan 0.000 0.413 106 I N 2.815 123.435 120.570 0.083 0.000 2.392 106 I HA 0.196 4.339 4.170 -0.045 0.000 0.295 106 I C 0.051 176.156 176.117 -0.020 0.000 0.985 106 I CA -0.736 60.573 61.300 0.015 0.000 1.221 106 I CB 1.387 39.366 38.000 -0.035 0.000 1.366 106 I HN 0.390 nan 8.210 nan 0.000 0.467 107 K N 7.141 127.519 120.400 -0.037 0.000 2.218 107 K HA 0.482 4.775 4.320 -0.045 0.000 0.276 107 K C -0.317 176.120 176.600 -0.272 0.000 1.022 107 K CA -0.195 56.037 56.287 -0.092 0.000 0.946 107 K CB 0.817 33.325 32.500 0.013 0.000 1.000 107 K HN 0.736 nan 8.250 nan 0.000 0.468 108 R N 1.549 121.716 120.500 -0.556 0.000 2.810 108 R HA 0.734 5.046 4.340 -0.045 0.000 0.266 108 R C -1.299 174.822 176.300 -0.299 0.000 1.061 108 R CA -1.044 54.797 56.100 -0.433 0.000 0.943 108 R CB 0.489 30.497 30.300 -0.488 0.000 1.237 108 R HN 0.467 nan 8.270 nan 0.000 0.459 109 A N 1.071 123.811 122.820 -0.134 0.000 2.488 109 A HA 0.224 4.517 4.320 -0.045 0.000 0.249 109 A C -0.840 176.817 177.584 0.123 0.000 1.083 109 A CA -0.217 51.824 52.037 0.006 0.000 0.768 109 A CB -0.416 18.593 19.000 0.014 0.000 1.017 109 A HN 0.681 nan 8.150 nan 0.000 0.496 110 D N 1.287 121.821 120.400 0.224 0.000 2.487 110 D HA 0.405 5.017 4.640 -0.045 0.000 0.243 110 D C 0.296 176.758 176.300 0.269 0.000 1.154 110 D CA 1.394 55.593 54.000 0.332 0.000 0.876 110 D CB 0.653 41.585 40.800 0.221 0.000 1.161 110 D HN 0.734 nan 8.370 nan 0.000 0.478 111 A N 1.624 124.659 122.820 0.359 0.000 2.374 111 A HA 0.785 5.078 4.320 -0.045 0.000 0.317 111 A C -0.538 177.259 177.584 0.354 0.000 1.094 111 A CA -0.811 51.398 52.037 0.286 0.000 0.765 111 A CB 1.514 20.661 19.000 0.244 0.000 1.268 111 A HN 0.605 nan 8.150 nan 0.000 0.438 112 A N 2.728 125.700 122.820 0.253 0.000 2.306 112 A HA 0.786 5.079 4.320 -0.045 0.000 0.314 112 A C -2.376 175.301 177.584 0.156 0.000 1.164 112 A CA -1.728 50.444 52.037 0.226 0.000 0.822 112 A CB -0.006 19.088 19.000 0.156 0.000 1.130 112 A HN 0.646 nan 8.150 nan 0.000 0.496 113 P HA 0.119 nan 4.420 nan 0.000 0.269 113 P C -0.451 176.890 177.300 0.068 0.000 1.209 113 P CA 0.261 63.398 63.100 0.062 0.000 0.776 113 P CB 0.511 32.047 31.700 -0.272 0.000 0.876 114 T N 2.313 116.937 114.554 0.116 0.000 2.832 114 T HA 0.271 4.593 4.350 -0.045 0.000 0.313 114 T C 0.202 174.953 174.700 0.085 0.000 1.035 114 T CA -0.373 61.778 62.100 0.085 0.000 0.950 114 T CB 0.026 68.950 68.868 0.094 0.000 0.984 114 T HN 0.092 nan 8.240 nan 0.000 0.486 115 V N 3.554 123.489 119.914 0.035 0.000 2.546 115 V HA 0.469 4.562 4.120 -0.045 0.000 0.284 115 V C 0.325 176.423 176.094 0.006 0.000 1.050 115 V CA -0.483 61.827 62.300 0.016 0.000 0.981 115 V CB 1.281 33.074 31.823 -0.050 0.000 0.990 115 V HN 0.877 nan 8.190 nan 0.000 0.474 116 S N 5.393 121.110 115.700 0.029 0.000 2.779 116 S HA 0.561 5.004 4.470 -0.045 0.000 0.293 116 S C -0.584 173.882 174.600 -0.224 0.000 1.150 116 S CA -0.340 57.801 58.200 -0.099 0.000 1.057 116 S CB 1.414 64.656 63.200 0.071 0.000 1.021 116 S HN 0.677 nan 8.310 nan 0.000 0.485 117 I N 3.444 123.807 120.570 -0.345 0.000 2.437 117 I HA 0.671 4.814 4.170 -0.045 0.000 0.298 117 I C -1.653 174.173 176.117 -0.485 0.000 0.984 117 I CA -0.892 60.279 61.300 -0.216 0.000 1.214 117 I CB 0.705 38.706 38.000 0.001 0.000 1.365 117 I HN 0.499 nan 8.210 nan 0.000 0.469 118 F N 6.427 126.319 119.950 -0.097 0.000 2.576 118 F HA 0.630 5.131 4.527 -0.044 0.000 0.313 118 F C -2.420 173.184 175.800 -0.326 0.000 1.078 118 F CA -2.191 55.688 58.000 -0.202 0.000 0.921 118 F CB 1.458 40.369 39.000 -0.149 0.000 1.232 118 F HN 0.254 nan 8.300 nan 0.000 0.459 119 P HA 0.424 nan 4.420 nan 0.000 0.283 119 P C -2.699 174.453 177.300 -0.247 0.000 1.278 119 P CA -1.787 61.023 63.100 -0.483 0.000 0.834 119 P CB 0.476 31.723 31.700 -0.756 0.000 1.150 120 P HA 0.040 nan 4.420 nan 0.000 0.266 120 P C -0.182 177.010 177.300 -0.180 0.000 1.195 120 P CA 0.287 63.207 63.100 -0.300 0.000 0.768 120 P CB 0.085 31.467 31.700 -0.529 0.000 0.838 121 S N 0.658 116.276 115.700 -0.137 0.000 2.584 121 S HA 0.136 4.579 4.470 -0.045 0.000 0.273 121 S C 1.382 175.939 174.600 -0.071 0.000 1.311 121 S CA 0.050 58.198 58.200 -0.086 0.000 1.034 121 S CB 0.740 63.895 63.200 -0.076 0.000 0.939 121 S HN 0.456 nan 8.310 nan 0.000 0.513 122 S N 1.547 117.223 115.700 -0.040 0.000 2.419 122 S HA -0.190 4.253 4.470 -0.045 0.000 0.235 122 S C 1.276 175.860 174.600 -0.027 0.000 1.019 122 S CA 1.254 59.440 58.200 -0.023 0.000 0.982 122 S CB -0.684 62.512 63.200 -0.007 0.000 0.789 122 S HN 0.832 nan 8.310 nan 0.000 0.490 123 E N 1.414 121.593 120.200 -0.035 0.000 2.046 123 E HA -0.130 4.193 4.350 -0.045 0.000 0.190 123 E C 2.309 178.884 176.600 -0.042 0.000 0.982 123 E CA 1.251 57.632 56.400 -0.033 0.000 0.800 123 E CB -0.297 29.383 29.700 -0.034 0.000 0.756 123 E HN 0.742 nan 8.360 nan 0.000 0.449 124 Q N 0.484 120.248 119.800 -0.060 0.000 2.124 124 Q HA -0.159 4.154 4.340 -0.045 0.000 0.202 124 Q C 2.100 178.059 176.000 -0.069 0.000 0.977 124 Q CA 1.045 56.804 55.803 -0.072 0.000 0.850 124 Q CB -0.027 28.650 28.738 -0.102 0.000 0.901 124 Q HN 0.298 nan 8.270 nan 0.000 0.429 125 L N 0.503 121.684 121.223 -0.070 0.000 2.093 125 L HA -0.123 4.190 4.340 -0.045 0.000 0.208 125 L C 2.454 179.313 176.870 -0.019 0.000 1.085 125 L CA 1.595 56.405 54.840 -0.050 0.000 0.755 125 L CB -0.557 41.481 42.059 -0.035 0.000 0.904 125 L HN 0.433 nan 8.230 nan 0.000 0.435 126 T N -4.918 109.627 114.554 -0.016 0.000 3.228 126 T HA -0.019 4.304 4.350 -0.045 0.000 0.261 126 T C 1.394 176.088 174.700 -0.011 0.000 1.171 126 T CA 0.830 62.925 62.100 -0.007 0.000 1.056 126 T CB -0.013 68.851 68.868 -0.006 0.000 0.938 126 T HN 0.126 nan 8.240 nan 0.000 0.539 127 S N -0.263 115.425 115.700 -0.019 0.000 2.512 127 S HA 0.505 4.947 4.470 -0.045 0.000 0.216 127 S C 1.763 176.353 174.600 -0.017 0.000 1.006 127 S CA 0.060 58.248 58.200 -0.020 0.000 0.915 127 S CB 0.355 63.537 63.200 -0.030 0.000 0.824 127 S HN 0.882 nan 8.310 nan 0.000 0.497 128 G N 1.138 109.929 108.800 -0.014 0.000 2.195 128 G HA2 -0.146 3.787 3.960 -0.045 0.000 0.246 128 G HA3 -0.146 3.787 3.960 -0.045 0.000 0.246 128 G C 0.259 175.149 174.900 -0.017 0.000 0.984 128 G CA -0.230 44.866 45.100 -0.006 0.000 0.633 128 G HN 0.821 nan 8.290 nan 0.000 0.525 129 G N -0.695 108.081 108.800 -0.039 0.000 2.471 129 G HA2 0.913 4.846 3.960 -0.045 0.000 0.332 129 G HA3 0.913 4.846 3.960 -0.045 0.000 0.332 129 G C -0.384 174.453 174.900 -0.105 0.000 1.176 129 G CA -0.001 45.062 45.100 -0.061 0.000 0.949 129 G HN 1.721 nan 8.290 nan 0.000 0.488 130 A N 0.323 123.055 122.820 -0.147 0.000 2.480 130 A HA 0.711 5.004 4.320 -0.045 0.000 0.289 130 A C -0.484 176.936 177.584 -0.273 0.000 1.044 130 A CA -0.475 51.402 52.037 -0.267 0.000 0.761 130 A CB 1.168 19.935 19.000 -0.389 0.000 1.289 130 A HN 0.957 nan 8.150 nan 0.000 0.401 131 S N 0.474 116.008 115.700 -0.276 0.000 2.536 131 S HA 0.761 5.204 4.470 -0.045 0.000 0.298 131 S C -0.515 173.933 174.600 -0.254 0.000 1.083 131 S CA -0.663 57.388 58.200 -0.249 0.000 0.995 131 S CB 1.885 64.972 63.200 -0.187 0.000 1.058 131 S HN 0.848 nan 8.310 nan 0.000 0.488 132 V N 2.560 122.327 119.914 -0.245 0.000 2.495 132 V HA 0.556 4.649 4.120 -0.045 0.000 0.298 132 V C -0.399 175.701 176.094 0.011 0.000 1.031 132 V CA -0.630 61.615 62.300 -0.093 0.000 0.871 132 V CB 1.658 33.495 31.823 0.023 0.000 0.988 132 V HN 0.700 nan 8.190 nan 0.000 0.432 133 V N 3.181 123.153 119.914 0.097 0.000 2.667 133 V HA 0.563 4.656 4.120 -0.045 0.000 0.308 133 V C -0.390 175.790 176.094 0.144 0.000 1.048 133 V CA -0.469 61.857 62.300 0.044 0.000 0.928 133 V CB 1.955 33.617 31.823 -0.268 0.000 1.004 133 V HN 1.008 nan 8.190 nan 0.000 0.444 134 c N 5.164 123.763 118.600 -0.000 0.000 2.505 134 c HA 0.678 5.221 4.570 -0.045 0.000 0.342 134 c C -1.112 172.899 174.090 -0.132 0.000 1.121 134 c CA -0.709 55.579 56.329 -0.069 0.000 1.306 134 c CB -0.132 42.257 42.510 -0.201 0.000 1.897 134 c HN 0.654 nan 8.230 nan 0.000 0.446 135 F N 5.778 125.830 119.950 0.169 0.000 2.420 135 F HA 0.700 5.200 4.527 -0.045 0.000 0.342 135 F C -0.037 175.813 175.800 0.082 0.000 1.113 135 F CA -0.952 57.127 58.000 0.132 0.000 1.059 135 F CB 1.417 40.531 39.000 0.189 0.000 1.128 135 F HN 0.262 nan 8.300 nan 0.000 0.475 136 L N 4.123 125.527 121.223 0.302 0.000 2.366 136 L HA 0.362 4.674 4.340 -0.045 0.000 0.266 136 L C -0.522 176.591 176.870 0.406 0.000 1.010 136 L CA -0.385 54.581 54.840 0.211 0.000 0.879 136 L CB 0.750 42.819 42.059 0.017 0.000 1.228 136 L HN 0.517 nan 8.230 nan 0.000 0.439 137 N N 2.798 121.687 118.700 0.315 0.000 2.456 137 N HA 0.388 5.101 4.740 -0.045 0.000 0.296 137 N C -0.556 175.091 175.510 0.229 0.000 1.102 137 N CA -0.844 52.352 53.050 0.243 0.000 0.924 137 N CB 0.859 39.413 38.487 0.111 0.000 1.186 137 N HN 0.438 nan 8.380 nan 0.000 0.492 138 N N 1.344 120.085 118.700 0.068 0.000 2.642 138 N HA -0.193 4.520 4.740 -0.045 0.000 0.269 138 N C -1.446 174.136 175.510 0.120 0.000 1.073 138 N CA 1.026 54.082 53.050 0.011 0.000 0.748 138 N CB -1.185 37.322 38.487 0.035 0.000 0.894 138 N HN 0.423 nan 8.380 nan 0.000 0.548 139 F N -1.107 118.921 119.950 0.130 0.000 2.611 139 F HA 0.833 5.334 4.527 -0.044 0.000 0.324 139 F C -0.576 175.426 175.800 0.338 0.000 1.061 139 F CA -1.400 56.679 58.000 0.132 0.000 0.954 139 F CB 1.380 40.301 39.000 -0.132 0.000 1.301 139 F HN 0.045 nan 8.300 nan 0.000 0.482 140 Y N 2.129 122.742 120.300 0.522 0.000 2.480 140 Y HA 0.516 5.038 4.550 -0.046 0.000 0.329 140 Y C -2.926 173.277 175.900 0.505 0.000 1.127 140 Y CA -2.195 56.193 58.100 0.481 0.000 1.037 140 Y CB 2.492 41.118 38.460 0.275 0.000 1.320 140 Y HN 0.559 nan 8.280 nan 0.000 0.446 141 P HA 0.070 nan 4.420 nan 0.000 0.275 141 P C -0.372 176.880 177.300 -0.080 0.000 1.270 141 P CA 0.001 62.537 63.100 -0.940 0.000 0.791 141 P CB 0.952 32.239 31.700 -0.687 0.000 1.089 142 K N -0.750 119.439 120.400 -0.352 0.000 2.362 142 K HA -0.011 4.282 4.320 -0.045 0.000 0.200 142 K C 0.022 176.631 176.600 0.015 0.000 1.046 142 K CA 0.757 56.816 56.287 -0.380 0.000 0.952 142 K CB -0.475 31.308 32.500 -1.195 0.000 0.753 142 K HN 0.299 nan 8.250 nan 0.000 0.466 143 D N 1.896 122.289 120.400 -0.012 0.000 2.382 143 D HA 0.136 4.748 4.640 -0.045 0.000 0.259 143 D C -0.333 176.055 176.300 0.147 0.000 1.224 143 D CA 0.532 54.542 54.000 0.016 0.000 0.894 143 D CB 0.974 41.744 40.800 -0.049 0.000 1.127 143 D HN 0.235 nan 8.370 nan 0.000 0.487 144 I N 1.664 122.303 120.570 0.116 0.000 3.004 144 I HA 0.234 4.377 4.170 -0.045 0.000 0.305 144 I C -1.625 174.540 176.117 0.079 0.000 1.312 144 I CA -0.838 60.507 61.300 0.075 0.000 0.992 144 I CB 2.764 40.672 38.000 -0.152 0.000 1.282 144 I HN 0.201 nan 8.210 nan 0.000 0.449 145 N N 4.573 123.291 118.700 0.029 0.000 2.430 145 N HA 0.572 5.285 4.740 -0.045 0.000 0.290 145 N C -2.084 173.423 175.510 -0.006 0.000 1.063 145 N CA -0.493 52.582 53.050 0.042 0.000 0.883 145 N CB 2.188 40.693 38.487 0.030 0.000 1.465 145 N HN 0.407 nan 8.380 nan 0.000 0.493 146 V N 3.140 123.062 119.914 0.013 0.000 2.581 146 V HA 0.651 4.744 4.120 -0.045 0.000 0.303 146 V C -1.024 175.051 176.094 -0.033 0.000 1.041 146 V CA -0.512 61.747 62.300 -0.067 0.000 0.907 146 V CB 1.491 33.258 31.823 -0.093 0.000 0.994 146 V HN 0.792 nan 8.190 nan 0.000 0.442 147 K N 5.420 125.755 120.400 -0.109 0.000 2.507 147 K HA 0.426 4.719 4.320 -0.045 0.000 0.251 147 K C -1.917 174.642 176.600 -0.069 0.000 0.943 147 K CA -0.596 55.680 56.287 -0.019 0.000 0.794 147 K CB 1.407 33.905 32.500 -0.002 0.000 1.188 147 K HN 0.729 nan 8.250 nan 0.000 0.428 148 W N 3.119 124.425 121.300 0.010 0.000 2.449 148 W HA 0.442 5.074 4.660 -0.047 0.000 0.331 148 W C -0.268 176.253 176.519 0.002 0.000 1.119 148 W CA -0.416 56.938 57.345 0.016 0.000 1.240 148 W CB 1.384 30.861 29.460 0.028 0.000 1.251 148 W HN 0.271 nan 8.180 nan 0.000 0.576 149 K N 3.443 123.998 120.400 0.258 0.000 2.565 149 K HA 0.459 4.752 4.320 -0.045 0.000 0.249 149 K C -1.135 175.497 176.600 0.055 0.000 0.958 149 K CA -0.704 55.648 56.287 0.108 0.000 0.806 149 K CB 1.954 34.474 32.500 0.034 0.000 1.194 149 K HN 0.329 nan 8.250 nan 0.000 0.434 150 I N 3.165 123.710 120.570 -0.041 0.000 2.312 150 I HA 0.087 4.230 4.170 -0.045 0.000 0.290 150 I C -0.219 175.755 176.117 -0.239 0.000 1.008 150 I CA -0.204 60.953 61.300 -0.238 0.000 1.226 150 I CB 1.054 38.849 38.000 -0.343 0.000 1.371 150 I HN 0.719 nan 8.210 nan 0.000 0.468 151 D N 5.735 125.963 120.400 -0.287 0.000 2.708 151 D HA -0.199 4.414 4.640 -0.045 0.000 0.236 151 D C 1.162 177.402 176.300 -0.100 0.000 1.146 151 D CA 1.374 55.271 54.000 -0.172 0.000 0.662 151 D CB -0.704 40.048 40.800 -0.079 0.000 1.059 151 D HN 1.146 nan 8.370 nan 0.000 0.428 152 G N -0.702 108.043 108.800 -0.092 0.000 2.267 152 G HA2 -0.344 3.589 3.960 -0.045 0.000 0.257 152 G HA3 -0.344 3.589 3.960 -0.045 0.000 0.257 152 G C 0.393 175.272 174.900 -0.035 0.000 0.998 152 G CA 0.736 45.804 45.100 -0.054 0.000 0.620 152 G HN 0.808 nan 8.290 nan 0.000 0.529 153 S N 0.675 116.351 115.700 -0.040 0.000 2.475 153 S HA 0.473 4.916 4.470 -0.045 0.000 0.281 153 S C 0.353 174.949 174.600 -0.007 0.000 1.198 153 S CA 0.029 58.215 58.200 -0.023 0.000 1.063 153 S CB 1.033 64.218 63.200 -0.025 0.000 0.972 153 S HN 0.470 nan 8.310 nan 0.000 0.486 154 E N 2.659 122.866 120.200 0.011 0.000 2.465 154 E HA 0.020 4.343 4.350 -0.045 0.000 0.260 154 E C -0.072 176.552 176.600 0.039 0.000 0.980 154 E CA 0.031 56.453 56.400 0.037 0.000 0.927 154 E CB 0.440 30.161 29.700 0.034 0.000 0.934 154 E HN 0.493 nan 8.360 nan 0.000 0.459 155 R N 2.897 123.442 120.500 0.075 0.000 2.670 155 R HA 0.180 4.493 4.340 -0.045 0.000 0.289 155 R C -0.257 176.087 176.300 0.073 0.000 0.965 155 R CA -0.119 56.013 56.100 0.054 0.000 0.899 155 R CB 1.220 31.542 30.300 0.036 0.000 1.173 155 R HN 0.611 nan 8.270 nan 0.000 0.456 156 Q N 1.644 121.466 119.800 0.037 0.000 2.157 156 Q HA 0.260 4.573 4.340 -0.045 0.000 0.235 156 Q C -0.625 175.380 176.000 0.009 0.000 0.803 156 Q CA -0.115 55.713 55.803 0.042 0.000 0.967 156 Q CB 0.986 29.752 28.738 0.046 0.000 1.150 156 Q HN 0.630 nan 8.270 nan 0.000 0.482 157 N N 0.220 118.910 118.700 -0.017 0.000 2.422 157 N HA 0.361 5.074 4.740 -0.045 0.000 0.266 157 N C 0.382 175.848 175.510 -0.074 0.000 1.007 157 N CA 0.291 53.322 53.050 -0.032 0.000 0.941 157 N CB 1.320 39.793 38.487 -0.023 0.000 1.115 157 N HN 0.255 nan 8.380 nan 0.000 0.492 158 G N 0.656 109.410 108.800 -0.076 0.000 2.195 158 G HA2 -0.250 3.683 3.960 -0.045 0.000 0.224 158 G HA3 -0.250 3.683 3.960 -0.045 0.000 0.224 158 G C -0.006 174.793 174.900 -0.167 0.000 0.990 158 G CA -0.448 44.582 45.100 -0.117 0.000 0.639 158 G HN 0.442 nan 8.290 nan 0.000 0.514 159 V N 1.728 121.552 119.914 -0.151 0.000 2.498 159 V HA 0.669 4.761 4.120 -0.045 0.000 0.279 159 V C 0.538 176.604 176.094 -0.048 0.000 1.048 159 V CA -0.141 62.066 62.300 -0.155 0.000 0.967 159 V CB 1.538 33.311 31.823 -0.083 0.000 0.988 159 V HN 0.312 nan 8.190 nan 0.000 0.473 160 L N 5.477 126.671 121.223 -0.049 0.000 2.404 160 L HA 0.549 4.862 4.340 -0.045 0.000 0.272 160 L C -0.480 176.352 176.870 -0.063 0.000 0.980 160 L CA -0.478 54.346 54.840 -0.026 0.000 0.836 160 L CB 1.820 43.858 42.059 -0.035 0.000 1.238 160 L HN 0.583 nan 8.230 nan 0.000 0.408 161 N N 1.590 120.217 118.700 -0.122 0.000 2.443 161 N HA 0.407 5.120 4.740 -0.045 0.000 0.295 161 N C -0.888 174.235 175.510 -0.644 0.000 1.076 161 N CA -0.371 52.404 53.050 -0.459 0.000 0.919 161 N CB 2.353 40.441 38.487 -0.666 0.000 1.176 161 N HN 0.366 nan 8.380 nan 0.000 0.487 162 S N 1.795 117.082 115.700 -0.689 0.000 2.779 162 S HA 0.411 4.854 4.470 -0.045 0.000 0.293 162 S C -1.279 173.140 174.600 -0.302 0.000 1.150 162 S CA -0.797 57.205 58.200 -0.330 0.000 1.057 162 S CB 0.373 63.530 63.200 -0.072 0.000 1.021 162 S HN 0.391 nan 8.310 nan 0.000 0.485 163 W N 3.618 124.996 121.300 0.130 0.000 2.438 163 W HA 0.347 4.978 4.660 -0.048 0.000 0.324 163 W C 0.982 177.577 176.519 0.127 0.000 1.119 163 W CA -0.817 56.615 57.345 0.146 0.000 1.221 163 W CB 1.352 30.889 29.460 0.128 0.000 1.253 163 W HN 0.677 nan 8.180 nan 0.000 0.555 164 T N -1.047 113.701 114.554 0.325 0.000 2.852 164 T HA 0.342 4.665 4.350 -0.045 0.000 0.281 164 T C -0.433 174.433 174.700 0.277 0.000 0.993 164 T CA -0.471 61.764 62.100 0.224 0.000 0.933 164 T CB 1.338 70.283 68.868 0.128 0.000 1.187 164 T HN 0.181 nan 8.240 nan 0.000 0.559 165 D N -0.230 120.285 120.400 0.191 0.000 2.385 165 D HA 0.303 4.915 4.640 -0.045 0.000 0.254 165 D C -0.267 176.079 176.300 0.077 0.000 1.053 165 D CA -0.574 53.551 54.000 0.209 0.000 0.992 165 D CB 0.702 41.583 40.800 0.135 0.000 1.145 165 D HN 0.653 nan 8.370 nan 0.000 0.523 166 Q N 0.975 120.753 119.800 -0.037 0.000 2.263 166 Q HA -0.029 4.284 4.340 -0.045 0.000 0.289 166 Q C -0.766 175.080 176.000 -0.257 0.000 1.061 166 Q CA 0.038 55.535 55.803 -0.512 0.000 0.927 166 Q CB 0.443 28.912 28.738 -0.448 0.000 1.154 166 Q HN 0.376 nan 8.270 nan 0.000 0.378 167 D N 1.565 121.794 120.400 -0.285 0.000 2.455 167 D HA -0.028 4.585 4.640 -0.045 0.000 0.241 167 D C 0.273 176.501 176.300 -0.120 0.000 1.138 167 D CA 0.419 54.325 54.000 -0.157 0.000 0.877 167 D CB 0.877 41.587 40.800 -0.149 0.000 1.187 167 D HN 0.486 nan 8.370 nan 0.000 0.451 168 S N 2.080 117.739 115.700 -0.069 0.000 2.489 168 S HA -0.039 4.404 4.470 -0.045 0.000 0.228 168 S C 1.365 175.940 174.600 -0.042 0.000 0.995 168 S CA 0.534 58.709 58.200 -0.041 0.000 0.934 168 S CB 0.109 63.299 63.200 -0.016 0.000 0.771 168 S HN 0.436 nan 8.310 nan 0.000 0.522 169 K N 1.245 121.614 120.400 -0.052 0.000 2.102 169 K HA 0.023 4.316 4.320 -0.045 0.000 0.206 169 K C 1.200 177.765 176.600 -0.059 0.000 1.031 169 K CA 1.202 57.462 56.287 -0.045 0.000 0.962 169 K CB -0.082 32.395 32.500 -0.039 0.000 0.811 169 K HN 0.284 nan 8.250 nan 0.000 0.453 170 D N 0.008 120.364 120.400 -0.073 0.000 2.368 170 D HA 0.038 4.651 4.640 -0.045 0.000 0.218 170 D C -0.299 175.928 176.300 -0.122 0.000 1.112 170 D CA 0.127 54.078 54.000 -0.081 0.000 0.834 170 D CB 0.434 41.197 40.800 -0.061 0.000 0.953 170 D HN -0.040 nan 8.370 nan 0.000 0.505 171 S N -0.555 115.054 115.700 -0.153 0.000 3.402 171 S HA -0.200 4.242 4.470 -0.045 0.000 0.329 171 S C 0.682 175.110 174.600 -0.287 0.000 1.194 171 S CA 1.264 59.329 58.200 -0.225 0.000 0.951 171 S CB -2.501 60.560 63.200 -0.232 0.000 0.975 171 S HN 0.838 nan 8.310 nan 0.000 0.574 172 T N -1.431 112.976 114.554 -0.245 0.000 2.912 172 T HA 0.739 5.062 4.350 -0.045 0.000 0.280 172 T C -0.238 174.204 174.700 -0.429 0.000 0.989 172 T CA -0.677 61.288 62.100 -0.225 0.000 0.995 172 T CB 0.962 69.771 68.868 -0.099 0.000 1.077 172 T HN 0.163 nan 8.240 nan 0.000 0.531 173 Y N -0.684 119.419 120.300 -0.329 0.000 2.567 173 Y HA 0.677 5.199 4.550 -0.046 0.000 0.333 173 Y C 0.475 175.884 175.900 -0.818 0.000 1.106 173 Y CA -0.838 56.968 58.100 -0.490 0.000 1.157 173 Y CB 2.499 40.672 38.460 -0.478 0.000 1.277 173 Y HN 0.780 nan 8.280 nan 0.000 0.490 174 S N 2.238 117.817 115.700 -0.202 0.000 2.541 174 S HA 0.637 5.080 4.470 -0.045 0.000 0.271 174 S C -1.390 173.367 174.600 0.261 0.000 1.133 174 S CA -0.885 57.334 58.200 0.033 0.000 0.876 174 S CB 1.894 65.115 63.200 0.035 0.000 1.105 174 S HN 0.646 nan 8.310 nan 0.000 0.470 175 M N 2.638 122.471 119.600 0.388 0.000 2.501 175 M HA 0.623 5.076 4.480 -0.045 0.000 0.293 175 M C -1.543 174.847 176.300 0.151 0.000 1.192 175 M CA -0.426 54.966 55.300 0.153 0.000 0.886 175 M CB 2.049 34.680 32.600 0.052 0.000 1.710 175 M HN 0.753 nan 8.290 nan 0.000 0.457 176 S N 1.995 117.723 115.700 0.046 0.000 2.532 176 S HA 0.666 5.108 4.470 -0.045 0.000 0.299 176 S C -1.043 173.534 174.600 -0.038 0.000 1.105 176 S CA -0.645 57.641 58.200 0.142 0.000 1.018 176 S CB 1.849 65.262 63.200 0.355 0.000 1.021 176 S HN 0.687 nan 8.310 nan 0.000 0.483 177 S N 2.096 117.813 115.700 0.028 0.000 2.473 177 S HA 0.716 5.159 4.470 -0.045 0.000 0.307 177 S C -0.833 173.921 174.600 0.256 0.000 1.094 177 S CA -0.380 57.910 58.200 0.149 0.000 1.070 177 S CB 1.115 64.513 63.200 0.330 0.000 1.019 177 S HN 0.813 nan 8.310 nan 0.000 0.480 178 T N 5.419 120.016 114.554 0.072 0.000 2.809 178 T HA 0.386 4.708 4.350 -0.045 0.000 0.284 178 T C -0.774 173.728 174.700 -0.330 0.000 0.992 178 T CA -0.480 61.568 62.100 -0.087 0.000 0.957 178 T CB 0.939 69.745 68.868 -0.104 0.000 0.942 178 T HN 0.633 nan 8.240 nan 0.000 0.439 179 L N 5.305 126.122 121.223 -0.677 0.000 2.259 179 L HA 0.476 4.789 4.340 -0.045 0.000 0.288 179 L C 0.014 176.608 176.870 -0.460 0.000 1.051 179 L CA -0.424 53.908 54.840 -0.847 0.000 0.824 179 L CB 0.451 41.595 42.059 -1.525 0.000 1.206 179 L HN 0.774 nan 8.230 nan 0.000 0.429 180 T N 2.723 117.093 114.554 -0.307 0.000 2.771 180 T HA 0.711 5.033 4.350 -0.045 0.000 0.281 180 T C -0.503 174.104 174.700 -0.154 0.000 0.982 180 T CA -0.714 61.262 62.100 -0.207 0.000 0.978 180 T CB 1.661 70.438 68.868 -0.151 0.000 0.930 180 T HN 0.296 nan 8.240 nan 0.000 0.447 181 L N 1.808 122.958 121.223 -0.122 0.000 2.341 181 L HA 0.732 5.045 4.340 -0.045 0.000 0.254 181 L C 0.720 177.573 176.870 -0.029 0.000 1.040 181 L CA -1.087 53.722 54.840 -0.052 0.000 0.837 181 L CB 1.275 43.335 42.059 0.001 0.000 1.425 181 L HN 0.899 nan 8.230 nan 0.000 0.414 182 T N -3.193 111.368 114.554 0.011 0.000 2.868 182 T HA 0.243 4.566 4.350 -0.045 0.000 0.292 182 T C 0.925 175.661 174.700 0.060 0.000 1.028 182 T CA -0.406 61.706 62.100 0.020 0.000 1.059 182 T CB 1.022 69.906 68.868 0.027 0.000 0.991 182 T HN 0.715 nan 8.240 nan 0.000 0.531 183 K N 0.607 121.036 120.400 0.049 0.000 2.032 183 K HA -0.194 4.099 4.320 -0.045 0.000 0.209 183 K C 1.429 178.118 176.600 0.148 0.000 1.048 183 K CA 1.960 58.304 56.287 0.095 0.000 0.927 183 K CB -0.371 32.163 32.500 0.057 0.000 0.712 183 K HN 0.629 nan 8.250 nan 0.000 0.441 184 D N 0.543 121.003 120.400 0.099 0.000 2.182 184 D HA -0.177 4.436 4.640 -0.045 0.000 0.201 184 D C 1.713 178.083 176.300 0.117 0.000 0.986 184 D CA 1.044 55.099 54.000 0.091 0.000 0.847 184 D CB -0.017 40.818 40.800 0.059 0.000 0.942 184 D HN 0.438 nan 8.370 nan 0.000 0.467 185 E N -0.881 119.406 120.200 0.145 0.000 2.046 185 E HA -0.180 4.143 4.350 -0.045 0.000 0.190 185 E C 1.913 178.697 176.600 0.307 0.000 0.982 185 E CA 0.344 56.862 56.400 0.196 0.000 0.800 185 E CB -0.092 29.706 29.700 0.163 0.000 0.756 185 E HN 0.298 nan 8.360 nan 0.000 0.449 186 Y N 1.918 122.320 120.300 0.170 0.000 2.274 186 Y HA -0.163 4.360 4.550 -0.045 0.000 0.290 186 Y C 1.658 177.711 175.900 0.255 0.000 1.145 186 Y CA 1.577 59.811 58.100 0.223 0.000 1.203 186 Y CB 0.198 38.697 38.460 0.065 0.000 0.984 186 Y HN 0.053 nan 8.280 nan 0.000 0.533 187 E N -0.008 120.271 120.200 0.131 0.000 2.502 187 E HA -0.102 4.221 4.350 -0.045 0.000 0.194 187 E C 1.722 178.302 176.600 -0.034 0.000 1.062 187 E CA 0.405 56.818 56.400 0.021 0.000 0.867 187 E CB -0.127 29.619 29.700 0.077 0.000 0.888 187 E HN 0.502 nan 8.360 nan 0.000 0.510 188 R N 0.379 120.867 120.500 -0.021 0.000 2.300 188 R HA 0.027 4.340 4.340 -0.045 0.000 0.199 188 R C 0.401 176.407 176.300 -0.490 0.000 0.920 188 R CA 0.319 56.306 56.100 -0.187 0.000 1.046 188 R CB 0.372 30.590 30.300 -0.136 0.000 0.984 188 R HN 0.099 nan 8.270 nan 0.000 0.493 189 H N -1.772 117.233 119.070 -0.108 0.000 2.834 189 H HA 0.152 4.681 4.556 -0.045 0.000 0.369 189 H C -0.389 174.767 175.328 -0.287 0.000 1.174 189 H CA -0.666 55.242 56.048 -0.232 0.000 1.165 189 H CB 2.098 31.648 29.762 -0.354 0.000 1.820 189 H HN -0.040 nan 8.280 nan 0.000 0.558 190 N N -0.368 118.182 118.700 -0.249 0.000 2.612 190 N HA -0.066 4.647 4.740 -0.045 0.000 0.224 190 N C -0.131 175.182 175.510 -0.329 0.000 1.051 190 N CA 0.164 53.090 53.050 -0.207 0.000 0.889 190 N CB 0.740 39.144 38.487 -0.139 0.000 1.449 190 N HN 0.320 nan 8.380 nan 0.000 0.442 191 S N -0.575 114.840 115.700 -0.475 0.000 2.462 191 S HA 0.469 4.912 4.470 -0.045 0.000 0.294 191 S C -1.706 172.422 174.600 -0.786 0.000 1.144 191 S CA -0.469 57.438 58.200 -0.487 0.000 1.088 191 S CB 0.121 63.157 63.200 -0.274 0.000 1.009 191 S HN 0.237 nan 8.310 nan 0.000 0.484 192 Y N 2.023 122.075 120.300 -0.412 0.000 2.332 192 Y HA 0.392 4.915 4.550 -0.045 0.000 0.325 192 Y C 0.258 176.062 175.900 -0.159 0.000 1.054 192 Y CA -0.741 57.194 58.100 -0.275 0.000 1.119 192 Y CB 2.185 40.414 38.460 -0.386 0.000 1.168 192 Y HN 0.518 nan 8.280 nan 0.000 0.439 193 T N 2.224 116.850 114.554 0.119 0.000 2.887 193 T HA 0.418 4.741 4.350 -0.045 0.000 0.288 193 T C -1.230 173.433 174.700 -0.062 0.000 1.021 193 T CA -0.565 61.556 62.100 0.036 0.000 1.000 193 T CB 1.591 70.445 68.868 -0.024 0.000 1.034 193 T HN 0.723 nan 8.240 nan 0.000 0.467 194 c N 3.123 121.574 118.600 -0.248 0.000 2.298 194 c HA 0.662 5.205 4.570 -0.045 0.000 0.323 194 c C -0.215 173.664 174.090 -0.351 0.000 1.284 194 c CA -0.462 55.509 56.329 -0.597 0.000 1.577 194 c CB -0.408 41.647 42.510 -0.759 0.000 2.249 194 c HN 1.008 nan 8.230 nan 0.000 0.497 195 E N 4.026 124.028 120.200 -0.330 0.000 2.191 195 E HA 0.659 4.982 4.350 -0.045 0.000 0.263 195 E C -0.947 175.544 176.600 -0.181 0.000 0.881 195 E CA -0.283 56.001 56.400 -0.193 0.000 0.757 195 E CB 1.593 31.220 29.700 -0.122 0.000 1.147 195 E HN 0.894 nan 8.360 nan 0.000 0.414 196 A N 3.570 126.299 122.820 -0.151 0.000 2.304 196 A HA 0.486 4.779 4.320 -0.045 0.000 0.314 196 A C -0.569 176.963 177.584 -0.086 0.000 1.187 196 A CA -0.613 51.340 52.037 -0.141 0.000 0.810 196 A CB 1.510 20.397 19.000 -0.189 0.000 1.183 196 A HN 0.525 nan 8.150 nan 0.000 0.487 197 T N 3.313 117.833 114.554 -0.055 0.000 2.853 197 T HA 0.343 4.666 4.350 -0.045 0.000 0.317 197 T C -0.332 174.392 174.700 0.039 0.000 1.059 197 T CA 0.061 62.154 62.100 -0.012 0.000 0.954 197 T CB -0.277 68.585 68.868 -0.011 0.000 0.994 197 T HN 0.709 nan 8.240 nan 0.000 0.479 198 H N 1.765 120.782 119.070 -0.088 0.000 2.616 198 H HA 0.336 4.865 4.556 -0.045 0.000 0.353 198 H C 1.174 176.478 175.328 -0.039 0.000 1.170 198 H CA -0.852 55.146 56.048 -0.083 0.000 1.212 198 H CB 1.653 31.354 29.762 -0.103 0.000 1.653 198 H HN 0.492 nan 8.280 nan 0.000 0.537 199 K N 0.738 120.897 120.400 -0.401 0.000 2.209 199 K HA -0.109 4.183 4.320 -0.045 0.000 0.204 199 K C 1.240 177.742 176.600 -0.163 0.000 1.048 199 K CA 1.795 57.913 56.287 -0.280 0.000 0.940 199 K CB -0.130 32.160 32.500 -0.351 0.000 0.729 199 K HN 0.656 nan 8.250 nan 0.000 0.451 200 T N -1.562 112.910 114.554 -0.136 0.000 3.320 200 T HA 0.030 4.353 4.350 -0.045 0.000 0.258 200 T C 0.351 175.074 174.700 0.038 0.000 1.176 200 T CA 0.126 62.239 62.100 0.022 0.000 1.037 200 T CB -0.122 68.841 68.868 0.158 0.000 0.958 200 T HN 0.098 nan 8.240 nan 0.000 0.545 201 S N -1.519 114.190 115.700 0.015 0.000 2.580 201 S HA 0.348 4.791 4.470 -0.045 0.000 0.281 201 S C 0.680 175.282 174.600 0.003 0.000 1.129 201 S CA -0.376 57.834 58.200 0.016 0.000 0.862 201 S CB 0.978 64.196 63.200 0.030 0.000 1.090 201 S HN 0.166 nan 8.310 nan 0.000 0.451 202 T N 2.242 116.796 114.554 -0.000 0.000 2.770 202 T HA 0.054 4.377 4.350 -0.045 0.000 0.263 202 T C 1.010 175.707 174.700 -0.004 0.000 1.039 202 T CA 1.375 63.472 62.100 -0.005 0.000 1.142 202 T CB -0.441 68.425 68.868 -0.004 0.000 0.868 202 T HN 0.917 nan 8.240 nan 0.000 0.435 203 S N 2.579 118.278 115.700 -0.002 0.000 2.545 203 S HA 0.393 4.836 4.470 -0.045 0.000 0.275 203 S C -2.923 171.673 174.600 -0.007 0.000 1.299 203 S CA -1.538 56.659 58.200 -0.006 0.000 1.048 203 S CB 0.718 63.915 63.200 -0.005 0.000 0.938 203 S HN 0.021 nan 8.310 nan 0.000 0.496 204 P HA 0.283 nan 4.420 nan 0.000 0.276 204 P C -0.573 176.706 177.300 -0.035 0.000 1.235 204 P CA -0.358 62.725 63.100 -0.028 0.000 0.772 204 P CB 0.284 31.962 31.700 -0.036 0.000 0.871 205 I N 3.542 124.086 120.570 -0.044 0.000 2.505 205 I HA 0.087 4.230 4.170 -0.045 0.000 0.287 205 I C 0.431 176.505 176.117 -0.071 0.000 1.104 205 I CA -0.256 61.015 61.300 -0.049 0.000 1.387 205 I CB 0.185 38.154 38.000 -0.053 0.000 1.404 205 I HN 0.107 nan 8.210 nan 0.000 0.528 206 V N 3.622 123.500 119.914 -0.060 0.000 2.409 206 V HA 0.604 4.697 4.120 -0.045 0.000 0.291 206 V C -0.429 175.629 176.094 -0.060 0.000 1.020 206 V CA -0.857 61.399 62.300 -0.072 0.000 0.848 206 V CB 1.505 33.293 31.823 -0.057 0.000 0.990 206 V HN 0.539 nan 8.190 nan 0.000 0.430 207 K N 3.162 123.515 120.400 -0.079 0.000 2.203 207 K HA 0.912 5.205 4.320 -0.045 0.000 0.251 207 K C -0.213 176.379 176.600 -0.013 0.000 0.944 207 K CA 0.088 56.345 56.287 -0.050 0.000 0.829 207 K CB 2.126 34.580 32.500 -0.076 0.000 1.125 207 K HN 1.242 nan 8.250 nan 0.000 0.430 208 S N 0.666 116.398 115.700 0.053 0.000 2.636 208 S HA 0.796 5.238 4.470 -0.045 0.000 0.268 208 S C -1.347 173.397 174.600 0.239 0.000 1.159 208 S CA -1.086 57.181 58.200 0.111 0.000 0.815 208 S CB 0.782 63.993 63.200 0.017 0.000 1.130 208 S HN 0.554 nan 8.310 nan 0.000 0.471 209 F N -1.292 118.717 119.950 0.098 0.000 2.741 209 F HA 0.776 5.276 4.527 -0.045 0.000 0.313 209 F C -1.994 173.894 175.800 0.147 0.000 1.153 209 F CA -0.959 57.104 58.000 0.105 0.000 0.931 209 F CB 1.113 40.180 39.000 0.111 0.000 1.335 209 F HN 0.591 nan 8.300 nan 0.000 0.460 210 N N 1.954 120.794 118.700 0.232 0.000 2.352 210 N HA 0.322 5.035 4.740 -0.045 0.000 0.291 210 N C -0.987 174.690 175.510 0.279 0.000 1.040 210 N CA -0.752 52.354 53.050 0.093 0.000 0.864 210 N CB 2.844 41.358 38.487 0.046 0.000 1.440 210 N HN 0.757 nan 8.380 nan 0.000 0.483 211 R N 0.000 120.641 120.500 0.235 0.000 2.786 211 R HA 0.000 4.313 4.340 -0.045 0.000 0.208 211 R CA 0.000 56.253 56.100 0.255 0.000 0.921 211 R CB 0.000 30.334 30.300 0.056 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535