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 1x71_1_C DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQNFQ DNQFQGKWYV VGLAGNAILR EDKDPQKMYA DATA SEQUENCE TIYELKEDKS YNVTSVLFRK KKcDYWIRTF VPGSQPGEFT LGNIKSYPGL DATA SEQUENCE TSYLVRVVST NYNQHAMVFF KKVSQNREYF KITLYGRTKE LTSELKENFI DATA SEQUENCE RFSKSLGLPE NHIVFPVPID QcID 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.707 174.700 0.012 0.000 1.109 4 T CA 0.000 62.105 62.100 0.009 0.000 1.349 4 T CB 0.000 68.870 68.868 0.004 0.000 0.612 5 S N 1.046 116.752 115.700 0.011 0.000 2.578 5 S HA 0.687 5.157 4.470 -0.000 0.000 0.283 5 S C -1.015 173.585 174.600 -0.000 0.000 1.195 5 S CA -0.709 57.501 58.200 0.016 0.000 1.050 5 S CB 0.823 64.038 63.200 0.025 0.000 1.012 5 S HN 0.787 nan 8.310 nan 0.000 0.511 6 D N 1.542 121.944 120.400 0.004 0.000 2.593 6 D HA 0.603 5.242 4.640 -0.000 0.000 0.251 6 D C -1.073 175.220 176.300 -0.011 0.000 1.140 6 D CA -0.313 53.684 54.000 -0.005 0.000 0.855 6 D CB 1.148 41.951 40.800 0.006 0.000 1.267 6 D HN 0.204 nan 8.370 nan 0.000 0.532 7 L N 2.051 123.251 121.223 -0.038 0.000 2.422 7 L HA 0.524 4.863 4.340 -0.000 0.000 0.264 7 L C -0.326 176.520 176.870 -0.041 0.000 0.984 7 L CA -1.129 53.679 54.840 -0.053 0.000 0.819 7 L CB 2.086 44.072 42.059 -0.121 0.000 1.330 7 L HN 0.276 nan 8.230 nan 0.000 0.410 8 I N 3.565 124.105 120.570 -0.051 0.000 2.775 8 I HA 0.021 4.191 4.170 -0.000 0.000 0.290 8 I C -1.857 174.316 176.117 0.093 0.000 1.203 8 I CA -1.040 60.258 61.300 -0.003 0.000 1.433 8 I CB 0.427 38.394 38.000 -0.054 0.000 1.354 8 I HN 0.310 nan 8.210 nan 0.000 0.579 9 P HA 0.125 nan 4.420 nan 0.000 0.272 9 P C -0.750 176.491 177.300 -0.099 0.000 1.223 9 P CA -0.419 62.673 63.100 -0.013 0.000 0.784 9 P CB 0.593 32.256 31.700 -0.062 0.000 0.923 10 A N 4.246 126.951 122.820 -0.192 0.000 2.445 10 A HA 0.403 4.723 4.320 -0.000 0.000 0.242 10 A C -1.807 175.467 177.584 -0.517 0.000 1.075 10 A CA -0.855 50.822 52.037 -0.599 0.000 0.777 10 A CB -1.123 17.738 19.000 -0.233 0.000 1.013 10 A HN 0.461 nan 8.150 nan 0.000 0.493 11 P HA 0.341 nan 4.420 nan 0.000 0.276 11 P C -2.744 174.383 177.300 -0.289 0.000 1.252 11 P CA -1.390 61.468 63.100 -0.404 0.000 0.802 11 P CB 0.069 31.507 31.700 -0.438 0.000 1.035 12 P HA 0.088 nan 4.420 nan 0.000 0.275 12 P C 1.083 178.252 177.300 -0.219 0.000 1.228 12 P CA -0.347 62.648 63.100 -0.175 0.000 0.786 12 P CB 0.621 32.240 31.700 -0.135 0.000 0.927 13 L N 2.338 123.443 121.223 -0.198 0.000 2.261 13 L HA -0.154 4.186 4.340 -0.000 0.000 0.216 13 L C 2.518 179.262 176.870 -0.210 0.000 1.114 13 L CA 2.087 56.779 54.840 -0.245 0.000 0.777 13 L CB -2.142 39.813 42.059 -0.174 0.000 0.910 13 L HN 0.506 nan 8.230 nan 0.000 0.440 14 S N -1.114 114.493 115.700 -0.156 0.000 2.442 14 S HA -0.186 4.284 4.470 -0.000 0.000 0.236 14 S C 1.697 176.227 174.600 -0.117 0.000 1.007 14 S CA 0.844 58.973 58.200 -0.119 0.000 0.965 14 S CB -0.269 62.874 63.200 -0.094 0.000 0.773 14 S HN 0.463 nan 8.310 nan 0.000 0.504 15 K N 0.607 120.916 120.400 -0.152 0.000 2.374 15 K HA 0.273 4.593 4.320 -0.000 0.000 0.196 15 K C -0.734 175.814 176.600 -0.086 0.000 1.023 15 K CA 0.010 56.226 56.287 -0.118 0.000 1.103 15 K CB 0.755 33.163 32.500 -0.152 0.000 0.848 15 K HN 0.236 nan 8.250 nan 0.000 0.528 16 V N 3.664 123.474 119.914 -0.174 0.000 2.284 16 V HA 0.203 4.323 4.120 -0.000 0.000 0.274 16 V C -2.373 173.641 176.094 -0.134 0.000 1.023 16 V CA -2.109 60.095 62.300 -0.159 0.000 0.808 16 V CB 0.812 32.243 31.823 -0.653 0.000 1.035 16 V HN 0.019 nan 8.190 nan 0.000 0.445 17 P HA 0.180 nan 4.420 nan 0.000 0.270 17 P C -0.741 176.476 177.300 -0.139 0.000 1.227 17 P CA -0.295 62.735 63.100 -0.117 0.000 0.788 17 P CB 0.680 32.295 31.700 -0.141 0.000 0.926 18 L N 1.409 122.559 121.223 -0.123 0.000 2.333 18 L HA 0.406 4.746 4.340 -0.000 0.000 0.280 18 L C -0.372 176.444 176.870 -0.090 0.000 1.004 18 L CA -0.994 53.768 54.840 -0.129 0.000 0.820 18 L CB 1.465 43.450 42.059 -0.124 0.000 1.247 18 L HN 0.175 nan 8.230 nan 0.000 0.416 19 Q N 3.254 123.003 119.800 -0.085 0.000 2.247 19 Q HA 0.034 4.373 4.340 -0.000 0.000 0.288 19 Q C -0.376 175.657 176.000 0.055 0.000 1.079 19 Q CA 0.809 56.609 55.803 -0.004 0.000 0.932 19 Q CB 0.348 29.117 28.738 0.053 0.000 1.133 19 Q HN 0.719 nan 8.270 nan 0.000 0.377 20 Q N 4.245 124.079 119.800 0.056 0.000 2.337 20 Q HA -0.016 4.324 4.340 -0.000 0.000 0.270 20 Q C -0.431 175.643 176.000 0.123 0.000 1.002 20 Q CA 0.234 56.076 55.803 0.066 0.000 0.888 20 Q CB 0.407 29.171 28.738 0.043 0.000 1.222 20 Q HN 0.866 nan 8.270 nan 0.000 0.400 21 N N 3.084 121.851 118.700 0.112 0.000 2.714 21 N HA -0.261 4.479 4.740 -0.000 0.000 0.253 21 N C -1.288 174.343 175.510 0.202 0.000 1.024 21 N CA 0.599 53.722 53.050 0.122 0.000 0.726 21 N CB -1.445 37.092 38.487 0.083 0.000 0.908 21 N HN 0.638 nan 8.380 nan 0.000 0.542 22 F N 0.816 120.818 119.950 0.087 0.000 2.607 22 F HA 0.064 4.591 4.527 -0.000 0.000 0.374 22 F C 0.897 176.793 175.800 0.160 0.000 1.104 22 F CA 0.320 58.418 58.000 0.163 0.000 1.296 22 F CB 0.483 39.532 39.000 0.082 0.000 1.085 22 F HN 0.278 nan 8.300 nan 0.000 0.584 23 Q N 5.378 124.854 119.800 -0.540 0.000 2.462 23 Q HA 0.090 4.430 4.340 -0.000 0.000 0.247 23 Q C 0.542 176.146 176.000 -0.660 0.000 1.044 23 Q CA -0.641 54.860 55.803 -0.503 0.000 0.803 23 Q CB 1.053 29.449 28.738 -0.569 0.000 1.190 23 Q HN 0.753 nan 8.270 nan 0.000 0.507 24 D N 2.320 122.507 120.400 -0.354 0.000 2.149 24 D HA -0.283 4.357 4.640 -0.000 0.000 0.198 24 D C 1.174 177.586 176.300 0.186 0.000 0.990 24 D CA 1.714 55.743 54.000 0.048 0.000 0.839 24 D CB -0.099 40.882 40.800 0.301 0.000 0.948 24 D HN 0.540 nan 8.370 nan 0.000 0.460 25 N N 0.726 119.449 118.700 0.040 0.000 2.142 25 N HA -0.215 4.525 4.740 -0.000 0.000 0.186 25 N C 1.575 177.117 175.510 0.054 0.000 1.023 25 N CA 1.101 54.188 53.050 0.062 0.000 0.852 25 N CB -0.553 37.932 38.487 -0.003 0.000 0.998 25 N HN 0.240 nan 8.380 nan 0.000 0.424 26 Q N -0.337 119.421 119.800 -0.070 0.000 2.297 26 Q HA 0.020 4.360 4.340 -0.000 0.000 0.204 26 Q C 1.435 177.585 176.000 0.250 0.000 0.962 26 Q CA 0.467 56.224 55.803 -0.077 0.000 0.879 26 Q CB -0.335 28.087 28.738 -0.528 0.000 0.947 26 Q HN 0.476 nan 8.270 nan 0.000 0.462 27 F N 1.522 121.610 119.950 0.230 0.000 2.710 27 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 27 F C 1.003 177.017 175.800 0.357 0.000 1.137 27 F CA -0.066 58.213 58.000 0.465 0.000 1.444 27 F CB 0.474 39.745 39.000 0.451 0.000 1.111 27 F HN 0.025 nan 8.300 nan 0.000 0.580 28 Q N 0.406 120.407 119.800 0.334 0.000 2.584 28 Q HA 0.382 4.722 4.340 -0.000 0.000 0.235 28 Q C 0.708 176.691 176.000 -0.029 0.000 1.079 28 Q CA 0.702 56.647 55.803 0.236 0.000 0.977 28 Q CB 0.179 29.057 28.738 0.234 0.000 1.293 28 Q HN 0.423 nan 8.270 nan 0.000 0.553 29 G N 0.419 109.205 108.800 -0.024 0.000 2.500 29 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.209 29 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.209 29 G C -1.223 173.505 174.900 -0.287 0.000 1.283 29 G CA -0.517 44.469 45.100 -0.190 0.000 0.960 29 G HN 0.545 nan 8.290 nan 0.000 0.528 30 K N -0.457 119.687 120.400 -0.426 0.000 2.172 30 K HA 0.545 4.865 4.320 -0.000 0.000 0.276 30 K C -1.122 175.060 176.600 -0.697 0.000 1.013 30 K CA -0.621 55.392 56.287 -0.456 0.000 0.913 30 K CB 0.680 32.924 32.500 -0.427 0.000 1.055 30 K HN 0.456 nan 8.250 nan 0.000 0.461 31 W N 3.228 124.211 121.300 -0.528 0.000 2.785 31 W HA 0.310 4.970 4.660 -0.000 0.000 0.333 31 W C -1.023 175.144 176.519 -0.587 0.000 1.062 31 W CA -0.739 56.247 57.345 -0.598 0.000 1.233 31 W CB 1.072 29.948 29.460 -0.974 0.000 1.413 31 W HN 0.438 nan 8.180 nan 0.000 0.489 32 Y N 1.496 121.828 120.300 0.052 0.000 2.310 32 Y HA 0.406 4.956 4.550 -0.000 0.000 0.326 32 Y C 0.444 176.357 175.900 0.021 0.000 1.151 32 Y CA -1.010 57.090 58.100 -0.001 0.000 1.195 32 Y CB 0.871 39.338 38.460 0.013 0.000 1.210 32 Y HN -0.007 nan 8.280 nan 0.000 0.483 33 V N 4.964 124.890 119.914 0.020 0.000 2.313 33 V HA -0.002 4.117 4.120 -0.000 0.000 0.252 33 V C 0.819 176.901 176.094 -0.021 0.000 1.112 33 V CA -0.104 62.159 62.300 -0.062 0.000 0.984 33 V CB 0.189 31.673 31.823 -0.564 0.000 1.157 33 V HN 0.837 nan 8.190 nan 0.000 0.493 34 V N 2.649 122.596 119.914 0.055 0.000 3.541 34 V HA 0.510 4.630 4.120 -0.000 0.000 0.267 34 V C 0.785 176.899 176.094 0.034 0.000 1.213 34 V CA 1.131 63.474 62.300 0.070 0.000 1.149 34 V CB -0.104 31.789 31.823 0.116 0.000 0.822 34 V HN 0.715 nan 8.190 nan 0.000 0.462 35 G N 0.199 108.874 108.800 -0.208 0.000 2.746 35 G HA2 0.616 4.576 3.960 -0.000 0.000 0.297 35 G HA3 0.616 4.576 3.960 -0.000 0.000 0.297 35 G C -2.146 172.555 174.900 -0.332 0.000 1.426 35 G CA -0.528 44.272 45.100 -0.501 0.000 0.989 35 G HN 0.461 nan 8.290 nan 0.000 0.520 36 L N 1.372 122.568 121.223 -0.045 0.000 2.505 36 L HA 0.900 5.240 4.340 -0.000 0.000 0.266 36 L C -0.444 176.533 176.870 0.178 0.000 0.954 36 L CA -0.429 54.492 54.840 0.136 0.000 0.852 36 L CB 1.760 43.862 42.059 0.071 0.000 1.282 36 L HN 1.190 nan 8.230 nan 0.000 0.403 37 A N 2.826 125.765 122.820 0.200 0.000 2.498 37 A HA 1.055 5.374 4.320 -0.000 0.000 0.298 37 A C -0.413 177.111 177.584 -0.101 0.000 1.075 37 A CA -0.005 52.021 52.037 -0.019 0.000 0.714 37 A CB 1.821 20.693 19.000 -0.213 0.000 1.299 37 A HN 1.449 nan 8.150 nan 0.000 0.407 38 G N 0.066 108.744 108.800 -0.203 0.000 2.338 38 G HA2 0.409 4.369 3.960 -0.000 0.000 0.295 38 G HA3 0.409 4.369 3.960 -0.000 0.000 0.295 38 G C -0.093 174.512 174.900 -0.492 0.000 1.461 38 G CA 0.088 44.895 45.100 -0.488 0.000 0.817 38 G HN 1.199 nan 8.290 nan 0.000 0.556 39 N N -0.737 117.475 118.700 -0.812 0.000 2.459 39 N HA 0.151 4.891 4.740 -0.000 0.000 0.181 39 N C 1.412 176.868 175.510 -0.089 0.000 1.046 39 N CA 1.549 54.301 53.050 -0.496 0.000 0.904 39 N CB 0.162 38.439 38.487 -0.350 0.000 0.964 39 N HN 0.947 nan 8.380 nan 0.000 0.444 40 A N -0.021 122.814 122.820 0.025 0.000 2.503 40 A HA 0.371 4.691 4.320 -0.000 0.000 0.263 40 A C 0.020 177.641 177.584 0.062 0.000 1.258 40 A CA -0.472 51.637 52.037 0.119 0.000 0.936 40 A CB 0.131 19.197 19.000 0.110 0.000 1.070 40 A HN 0.136 nan 8.150 nan 0.000 0.522 41 I N 1.439 122.060 120.570 0.085 0.000 2.321 41 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 41 I C -0.765 175.323 176.117 -0.049 0.000 0.998 41 I CA -0.438 60.874 61.300 0.020 0.000 1.227 41 I CB 1.260 39.259 38.000 -0.001 0.000 1.368 41 I HN 0.010 nan 8.210 nan 0.000 0.466 42 L N 6.558 127.714 121.223 -0.112 0.000 2.385 42 L HA 0.454 4.794 4.340 -0.000 0.000 0.273 42 L C 0.068 176.861 176.870 -0.128 0.000 0.990 42 L CA -0.757 53.951 54.840 -0.221 0.000 0.821 42 L CB 1.976 43.921 42.059 -0.190 0.000 1.279 42 L HN 0.653 nan 8.230 nan 0.000 0.412 43 R N 2.130 122.552 120.500 -0.130 0.000 2.537 43 R HA 0.172 4.512 4.340 -0.000 0.000 0.280 43 R C -0.809 175.467 176.300 -0.039 0.000 1.058 43 R CA 0.048 56.116 56.100 -0.053 0.000 1.057 43 R CB 0.587 30.870 30.300 -0.027 0.000 0.973 43 R HN 0.504 nan 8.270 nan 0.000 0.438 44 E N 2.123 122.315 120.200 -0.013 0.000 2.185 44 E HA 0.183 4.533 4.350 -0.000 0.000 0.261 44 E C 0.221 176.824 176.600 0.005 0.000 0.879 44 E CA 0.378 56.772 56.400 -0.010 0.000 0.756 44 E CB 1.795 31.489 29.700 -0.011 0.000 1.152 44 E HN 0.744 nan 8.360 nan 0.000 0.416 45 D N 3.269 123.671 120.400 0.002 0.000 2.095 45 D HA -0.263 4.377 4.640 -0.000 0.000 0.192 45 D C 1.876 178.182 176.300 0.010 0.000 0.990 45 D CA 2.696 56.701 54.000 0.008 0.000 0.836 45 D CB -0.676 40.126 40.800 0.004 0.000 0.979 45 D HN 0.431 nan 8.370 nan 0.000 0.447 46 K N 0.356 120.759 120.400 0.005 0.000 2.009 46 K HA -0.060 4.260 4.320 -0.000 0.000 0.210 46 K C 1.267 177.872 176.600 0.009 0.000 1.049 46 K CA 1.990 58.280 56.287 0.005 0.000 0.929 46 K CB -0.433 32.067 32.500 0.000 0.000 0.714 46 K HN 0.806 nan 8.250 nan 0.000 0.440 47 D N -0.101 120.303 120.400 0.007 0.000 2.389 47 D HA 0.198 4.838 4.640 -0.000 0.000 0.256 47 D C -3.044 173.267 176.300 0.018 0.000 1.239 47 D CA -1.672 52.334 54.000 0.012 0.000 0.925 47 D CB 1.469 42.271 40.800 0.002 0.000 1.145 47 D HN 0.177 nan 8.370 nan 0.000 0.542 48 P HA 0.092 nan 4.420 nan 0.000 0.268 48 P C 0.052 177.385 177.300 0.055 0.000 1.205 48 P CA -0.297 62.830 63.100 0.045 0.000 0.771 48 P CB 0.902 32.636 31.700 0.056 0.000 0.858 49 Q N 2.423 122.259 119.800 0.060 0.000 2.304 49 Q HA -0.032 4.308 4.340 -0.000 0.000 0.315 49 Q C -0.382 175.682 176.000 0.107 0.000 1.075 49 Q CA 1.171 57.021 55.803 0.078 0.000 0.988 49 Q CB 0.149 28.939 28.738 0.085 0.000 1.146 49 Q HN 0.255 nan 8.270 nan 0.000 0.383 50 K N 3.266 123.740 120.400 0.124 0.000 2.110 50 K HA 0.314 4.633 4.320 -0.000 0.000 0.263 50 K C -0.145 176.576 176.600 0.203 0.000 0.975 50 K CA -0.669 55.708 56.287 0.149 0.000 0.895 50 K CB 1.105 33.703 32.500 0.163 0.000 1.060 50 K HN 0.717 nan 8.250 nan 0.000 0.448 51 M N 3.849 123.551 119.600 0.170 0.000 2.249 51 M HA 0.087 4.567 4.480 -0.000 0.000 0.340 51 M C -1.074 175.383 176.300 0.262 0.000 1.166 51 M CA 0.352 55.752 55.300 0.166 0.000 1.115 51 M CB 0.229 32.890 32.600 0.100 0.000 1.606 51 M HN 0.597 nan 8.290 nan 0.000 0.448 52 Y N 2.460 122.841 120.300 0.135 0.000 2.698 52 Y HA 0.935 5.484 4.550 -0.000 0.000 0.332 52 Y C -1.374 174.613 175.900 0.143 0.000 1.119 52 Y CA -1.251 56.917 58.100 0.112 0.000 1.109 52 Y CB 0.846 39.342 38.460 0.061 0.000 1.308 52 Y HN 0.724 nan 8.280 nan 0.000 0.499 53 A N 0.218 123.172 122.820 0.223 0.000 2.469 53 A HA 0.864 5.184 4.320 -0.000 0.000 0.299 53 A C -1.271 176.355 177.584 0.071 0.000 1.098 53 A CA -0.824 51.217 52.037 0.007 0.000 0.737 53 A CB 1.559 20.466 19.000 -0.154 0.000 1.312 53 A HN 0.775 nan 8.150 nan 0.000 0.414 54 T N 1.287 115.816 114.554 -0.042 0.000 2.928 54 T HA 0.552 4.902 4.350 -0.000 0.000 0.296 54 T C -0.804 173.864 174.700 -0.052 0.000 1.000 54 T CA 0.020 62.115 62.100 -0.008 0.000 0.989 54 T CB 0.694 69.614 68.868 0.088 0.000 1.005 54 T HN 0.449 nan 8.240 nan 0.000 0.442 55 I N 3.030 123.536 120.570 -0.106 0.000 2.378 55 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 55 I C -0.993 175.036 176.117 -0.146 0.000 0.992 55 I CA -0.893 60.361 61.300 -0.078 0.000 1.154 55 I CB 1.222 39.175 38.000 -0.079 0.000 1.315 55 I HN 0.610 nan 8.210 nan 0.000 0.448 56 Y N 4.733 124.968 120.300 -0.108 0.000 2.353 56 Y HA 0.374 4.924 4.550 -0.000 0.000 0.340 56 Y C 0.039 175.972 175.900 0.054 0.000 0.972 56 Y CA -0.507 57.512 58.100 -0.135 0.000 1.157 56 Y CB 1.126 39.394 38.460 -0.319 0.000 1.157 56 Y HN 0.485 nan 8.280 nan 0.000 0.495 57 E N 4.182 124.522 120.200 0.233 0.000 2.145 57 E HA 0.294 4.644 4.350 -0.000 0.000 0.270 57 E C -1.013 175.815 176.600 0.381 0.000 0.906 57 E CA -0.714 55.837 56.400 0.250 0.000 0.761 57 E CB 2.004 31.768 29.700 0.108 0.000 1.116 57 E HN 0.513 nan 8.360 nan 0.000 0.408 58 L N 2.969 124.412 121.223 0.366 0.000 2.367 58 L HA 0.300 4.640 4.340 -0.000 0.000 0.275 58 L C 0.261 177.184 176.870 0.087 0.000 1.129 58 L CA 0.150 55.093 54.840 0.173 0.000 0.839 58 L CB 0.331 42.463 42.059 0.122 0.000 1.133 58 L HN 0.570 nan 8.230 nan 0.000 0.453 59 K N 2.869 123.294 120.400 0.042 0.000 2.106 59 K HA 0.194 4.514 4.320 -0.000 0.000 0.246 59 K C 0.782 177.397 176.600 0.025 0.000 0.987 59 K CA -0.058 56.254 56.287 0.042 0.000 0.904 59 K CB 0.814 33.343 32.500 0.049 0.000 1.071 59 K HN 0.803 nan 8.250 nan 0.000 0.453 60 E N 0.488 120.704 120.200 0.027 0.000 2.171 60 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 60 E C 0.829 177.444 176.600 0.024 0.000 0.997 60 E CA 2.010 58.423 56.400 0.022 0.000 0.810 60 E CB 0.092 29.805 29.700 0.021 0.000 0.738 60 E HN 0.771 nan 8.360 nan 0.000 0.467 61 D N -0.304 120.113 120.400 0.029 0.000 2.352 61 D HA -0.118 4.522 4.640 -0.000 0.000 0.232 61 D C 0.270 176.593 176.300 0.038 0.000 1.055 61 D CA 0.272 54.293 54.000 0.035 0.000 0.891 61 D CB 0.233 41.059 40.800 0.043 0.000 0.897 61 D HN 0.028 nan 8.370 nan 0.000 0.529 62 K N -1.044 119.369 120.400 0.022 0.000 3.553 62 K HA -0.149 4.171 4.320 -0.000 0.000 0.303 62 K C 0.325 176.923 176.600 -0.003 0.000 1.327 62 K CA 1.079 57.368 56.287 0.005 0.000 0.983 62 K CB -2.779 29.744 32.500 0.038 0.000 1.275 62 K HN 0.562 nan 8.250 nan 0.000 0.453 63 S N -0.386 115.339 115.700 0.041 0.000 2.669 63 S HA 0.644 5.114 4.470 -0.000 0.000 0.270 63 S C 0.034 174.646 174.600 0.018 0.000 1.225 63 S CA -0.674 57.593 58.200 0.112 0.000 0.991 63 S CB 1.063 64.364 63.200 0.168 0.000 0.987 63 S HN 0.162 nan 8.310 nan 0.000 0.552 64 Y N 0.212 120.625 120.300 0.187 0.000 2.387 64 Y HA 0.394 4.944 4.550 -0.000 0.000 0.336 64 Y C 0.582 176.471 175.900 -0.019 0.000 1.067 64 Y CA -0.732 57.424 58.100 0.094 0.000 1.114 64 Y CB 1.471 39.973 38.460 0.069 0.000 1.208 64 Y HN 0.717 nan 8.280 nan 0.000 0.458 65 N N 1.586 120.366 118.700 0.133 0.000 2.419 65 N HA 0.443 5.183 4.740 -0.000 0.000 0.264 65 N C -1.606 173.820 175.510 -0.141 0.000 1.031 65 N CA -0.387 52.660 53.050 -0.006 0.000 0.951 65 N CB 1.059 39.551 38.487 0.008 0.000 1.101 65 N HN 0.202 nan 8.380 nan 0.000 0.488 66 V N 2.450 122.167 119.914 -0.328 0.000 2.378 66 V HA 0.339 4.459 4.120 -0.000 0.000 0.288 66 V C -0.131 175.748 176.094 -0.358 0.000 1.016 66 V CA -0.521 61.433 62.300 -0.576 0.000 0.840 66 V CB 1.511 32.617 31.823 -1.196 0.000 0.994 66 V HN 0.607 nan 8.190 nan 0.000 0.431 67 T N 3.553 117.954 114.554 -0.254 0.000 2.786 67 T HA 0.456 4.806 4.350 -0.000 0.000 0.283 67 T C -0.025 174.642 174.700 -0.055 0.000 0.992 67 T CA -0.322 61.717 62.100 -0.101 0.000 0.954 67 T CB 1.380 70.234 68.868 -0.022 0.000 0.934 67 T HN 0.584 nan 8.240 nan 0.000 0.440 68 S N 1.898 117.594 115.700 -0.007 0.000 2.549 68 S HA 0.716 5.186 4.470 -0.000 0.000 0.297 68 S C -0.592 174.034 174.600 0.043 0.000 1.115 68 S CA -0.743 57.489 58.200 0.054 0.000 1.059 68 S CB 1.746 64.989 63.200 0.071 0.000 1.046 68 S HN 0.631 nan 8.310 nan 0.000 0.506 69 V N 4.659 124.604 119.914 0.051 0.000 2.577 69 V HA 0.739 4.859 4.120 -0.000 0.000 0.303 69 V C -2.002 174.077 176.094 -0.025 0.000 1.042 69 V CA -0.604 61.634 62.300 -0.104 0.000 0.872 69 V CB 1.143 32.899 31.823 -0.112 0.000 0.998 69 V HN 0.684 nan 8.190 nan 0.000 0.423 70 L N 6.371 127.521 121.223 -0.122 0.000 2.354 70 L HA 0.594 4.934 4.340 -0.000 0.000 0.264 70 L C -0.644 176.243 176.870 0.029 0.000 1.008 70 L CA -0.328 54.502 54.840 -0.016 0.000 0.819 70 L CB 1.888 43.878 42.059 -0.116 0.000 1.339 70 L HN 0.713 nan 8.230 nan 0.000 0.420 71 F N 2.841 122.756 119.950 -0.059 0.000 2.334 71 F HA 0.606 5.133 4.527 -0.000 0.000 0.367 71 F C 0.099 175.869 175.800 -0.049 0.000 1.115 71 F CA -0.328 57.639 58.000 -0.056 0.000 1.116 71 F CB 0.235 39.224 39.000 -0.019 0.000 1.230 71 F HN 0.507 nan 8.300 nan 0.000 0.484 72 R N 5.039 125.333 120.500 -0.343 0.000 2.514 72 R HA 0.487 4.826 4.340 -0.000 0.000 0.296 72 R C -0.231 175.840 176.300 -0.381 0.000 1.012 72 R CA 0.158 56.049 56.100 -0.348 0.000 0.897 72 R CB 1.517 31.702 30.300 -0.192 0.000 1.184 72 R HN 0.661 nan 8.270 nan 0.000 0.440 73 K N 2.605 122.775 120.400 -0.384 0.000 3.244 73 K HA -0.235 4.085 4.320 -0.000 0.000 0.270 73 K C 0.352 176.769 176.600 -0.304 0.000 1.016 73 K CA 1.609 57.731 56.287 -0.275 0.000 0.754 73 K CB -2.282 30.118 32.500 -0.166 0.000 1.326 73 K HN 0.982 nan 8.250 nan 0.000 0.465 74 K N -2.255 117.826 120.400 -0.532 0.000 3.426 74 K HA -0.182 4.138 4.320 -0.000 0.000 0.315 74 K C 0.084 176.627 176.600 -0.096 0.000 1.293 74 K CA 2.247 58.322 56.287 -0.353 0.000 0.955 74 K CB -1.152 31.301 32.500 -0.078 0.000 1.238 74 K HN 0.951 nan 8.250 nan 0.000 0.441 75 K N -0.832 119.452 120.400 -0.192 0.000 2.395 75 K HA 0.480 4.800 4.320 -0.000 0.000 0.247 75 K C -0.546 176.101 176.600 0.079 0.000 0.973 75 K CA -0.838 55.469 56.287 0.033 0.000 0.828 75 K CB 2.142 34.639 32.500 -0.003 0.000 1.272 75 K HN -0.031 nan 8.250 nan 0.000 0.439 76 c N 1.737 120.407 118.600 0.117 0.000 2.482 76 c HA 0.176 4.746 4.570 -0.000 0.000 0.378 76 c C 0.092 174.051 174.090 -0.218 0.000 1.284 76 c CA -0.315 55.979 56.329 -0.058 0.000 1.826 76 c CB -0.687 41.781 42.510 -0.070 0.000 2.473 76 c HN 0.597 nan 8.230 nan 0.000 0.562 77 D N 2.135 122.341 120.400 -0.323 0.000 2.381 77 D HA 0.364 5.004 4.640 -0.000 0.000 0.235 77 D C -1.259 174.823 176.300 -0.362 0.000 1.068 77 D CA -0.268 53.593 54.000 -0.230 0.000 0.832 77 D CB 0.448 41.160 40.800 -0.147 0.000 1.101 77 D HN 0.510 nan 8.370 nan 0.000 0.515 78 Y N 1.770 122.065 120.300 -0.009 0.000 2.331 78 Y HA 0.527 5.077 4.550 -0.000 0.000 0.338 78 Y C 0.596 176.478 175.900 -0.030 0.000 0.992 78 Y CA -0.474 57.616 58.100 -0.016 0.000 1.121 78 Y CB 0.955 39.407 38.460 -0.013 0.000 1.184 78 Y HN 0.414 nan 8.280 nan 0.000 0.469 79 W N 4.613 125.962 121.300 0.081 0.000 2.656 79 W HA 0.811 5.471 4.660 -0.000 0.000 0.327 79 W C -1.684 174.849 176.519 0.024 0.000 1.041 79 W CA -1.062 56.304 57.345 0.035 0.000 1.229 79 W CB 0.965 30.418 29.460 -0.012 0.000 1.397 79 W HN 0.405 nan 8.180 nan 0.000 0.479 80 I N 2.716 123.299 120.570 0.021 0.000 2.569 80 I HA 0.716 4.885 4.170 -0.000 0.000 0.296 80 I C -0.160 175.959 176.117 0.004 0.000 1.028 80 I CA -2.004 59.288 61.300 -0.014 0.000 1.082 80 I CB 1.660 39.653 38.000 -0.011 0.000 1.264 80 I HN 0.768 nan 8.210 nan 0.000 0.429 81 R N 2.222 122.681 120.500 -0.068 0.000 2.739 81 R HA 0.627 4.967 4.340 -0.000 0.000 0.271 81 R C -1.027 175.231 176.300 -0.069 0.000 1.010 81 R CA -0.805 55.287 56.100 -0.014 0.000 0.897 81 R CB 2.481 32.753 30.300 -0.047 0.000 1.236 81 R HN 0.514 nan 8.270 nan 0.000 0.466 82 T N 2.106 116.712 114.554 0.086 0.000 2.758 82 T HA 0.435 4.785 4.350 -0.000 0.000 0.285 82 T C -0.666 174.259 174.700 0.374 0.000 0.981 82 T CA -0.288 61.894 62.100 0.137 0.000 0.965 82 T CB 0.342 69.300 68.868 0.150 0.000 0.927 82 T HN 0.240 nan 8.240 nan 0.000 0.448 83 F N 2.755 122.803 119.950 0.163 0.000 2.385 83 F HA 0.437 4.964 4.527 -0.000 0.000 0.360 83 F C 0.228 176.246 175.800 0.363 0.000 1.122 83 F CA -1.112 57.037 58.000 0.249 0.000 1.090 83 F CB 1.261 40.325 39.000 0.105 0.000 1.150 83 F HN 0.154 nan 8.300 nan 0.000 0.472 84 V N 5.441 125.692 119.914 0.560 0.000 2.481 84 V HA 0.231 4.350 4.120 -0.000 0.000 0.286 84 V C -2.157 174.209 176.094 0.454 0.000 1.042 84 V CA -2.317 60.233 62.300 0.416 0.000 0.928 84 V CB 1.537 33.513 31.823 0.255 0.000 0.986 84 V HN 0.520 nan 8.190 nan 0.000 0.462 85 P HA 0.090 nan 4.420 nan 0.000 0.261 85 P C 0.391 177.652 177.300 -0.065 0.000 1.183 85 P CA 0.703 63.819 63.100 0.025 0.000 0.761 85 P CB 0.455 32.193 31.700 0.064 0.000 0.785 86 G N 1.715 110.366 108.800 -0.248 0.000 2.509 86 G HA2 0.105 4.064 3.960 -0.000 0.000 0.269 86 G HA3 0.105 4.064 3.960 -0.000 0.000 0.269 86 G C 1.122 175.939 174.900 -0.139 0.000 1.416 86 G CA -0.330 44.674 45.100 -0.159 0.000 1.052 86 G HN 0.333 nan 8.290 nan 0.000 0.542 87 S N -0.573 115.060 115.700 -0.112 0.000 2.399 87 S HA -0.013 4.456 4.470 -0.000 0.000 0.231 87 S C 0.965 175.506 174.600 -0.098 0.000 1.022 87 S CA 1.165 59.313 58.200 -0.086 0.000 0.983 87 S CB -0.132 63.027 63.200 -0.069 0.000 0.803 87 S HN 0.496 nan 8.310 nan 0.000 0.480 88 Q N -0.012 119.702 119.800 -0.143 0.000 2.397 88 Q HA 0.381 4.721 4.340 -0.000 0.000 0.275 88 Q C -3.010 172.877 176.000 -0.188 0.000 1.090 88 Q CA -2.555 53.170 55.803 -0.131 0.000 0.809 88 Q CB 1.719 30.384 28.738 -0.122 0.000 1.362 88 Q HN -0.019 nan 8.270 nan 0.000 0.431 89 P HA -0.003 nan 4.420 nan 0.000 0.263 89 P C 0.417 177.587 177.300 -0.216 0.000 1.195 89 P CA 1.152 64.206 63.100 -0.076 0.000 0.762 89 P CB 0.354 32.104 31.700 0.083 0.000 0.799 90 G N 2.000 110.460 108.800 -0.566 0.000 2.201 90 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.212 90 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.212 90 G C -0.051 174.315 174.900 -0.890 0.000 0.994 90 G CA -0.410 44.035 45.100 -1.092 0.000 0.644 90 G HN 0.529 nan 8.290 nan 0.000 0.508 91 E N -0.710 118.977 120.200 -0.854 0.000 2.212 91 E HA 0.749 5.098 4.350 -0.000 0.000 0.270 91 E C -1.061 174.878 176.600 -1.102 0.000 0.956 91 E CA -0.739 55.251 56.400 -0.683 0.000 0.825 91 E CB 1.376 30.852 29.700 -0.374 0.000 1.167 91 E HN 0.144 nan 8.360 nan 0.000 0.400 92 F N -0.125 119.744 119.950 -0.134 0.000 2.601 92 F HA 0.305 4.832 4.527 -0.000 0.000 0.309 92 F C 0.348 176.109 175.800 -0.066 0.000 1.089 92 F CA -0.835 57.133 58.000 -0.054 0.000 0.940 92 F CB 1.975 40.966 39.000 -0.014 0.000 1.273 92 F HN 0.321 nan 8.300 nan 0.000 0.450 93 T N -0.575 114.100 114.554 0.202 0.000 2.937 93 T HA 0.712 5.061 4.350 -0.000 0.000 0.283 93 T C -1.093 173.758 174.700 0.252 0.000 1.012 93 T CA -0.829 61.383 62.100 0.187 0.000 0.997 93 T CB 1.735 70.682 68.868 0.133 0.000 1.136 93 T HN 0.503 nan 8.240 nan 0.000 0.551 94 L N 1.687 123.037 121.223 0.211 0.000 2.276 94 L HA 0.644 4.984 4.340 -0.000 0.000 0.286 94 L C 0.644 177.595 176.870 0.135 0.000 1.061 94 L CA -0.014 54.883 54.840 0.095 0.000 0.807 94 L CB 0.338 42.228 42.059 -0.281 0.000 1.177 94 L HN 0.998 nan 8.230 nan 0.000 0.429 95 G N 2.994 111.911 108.800 0.195 0.000 2.483 95 G HA2 0.166 4.125 3.960 -0.000 0.000 0.248 95 G HA3 0.166 4.125 3.960 -0.000 0.000 0.248 95 G C 0.215 175.237 174.900 0.204 0.000 1.248 95 G CA -0.067 45.141 45.100 0.180 0.000 0.838 95 G HN 1.034 nan 8.290 nan 0.000 0.566 96 N N 0.044 118.844 118.700 0.168 0.000 2.696 96 N HA -0.207 4.533 4.740 -0.000 0.000 0.256 96 N C 0.980 176.643 175.510 0.255 0.000 1.031 96 N CA 0.766 53.913 53.050 0.163 0.000 0.730 96 N CB -1.084 37.475 38.487 0.120 0.000 0.894 96 N HN 0.564 nan 8.380 nan 0.000 0.544 97 I N -0.393 120.310 120.570 0.222 0.000 2.493 97 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 97 I C 2.196 178.479 176.117 0.276 0.000 1.160 97 I CA 1.900 63.358 61.300 0.263 0.000 1.445 97 I CB -0.227 37.849 38.000 0.127 0.000 1.086 97 I HN 0.537 nan 8.210 nan 0.000 0.433 98 K N 0.432 120.931 120.400 0.164 0.000 2.209 98 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 98 K C 1.881 178.528 176.600 0.079 0.000 1.048 98 K CA 1.552 57.904 56.287 0.107 0.000 0.940 98 K CB -1.418 31.123 32.500 0.068 0.000 0.729 98 K HN 0.672 nan 8.250 nan 0.000 0.451 99 S N -0.774 114.952 115.700 0.044 0.000 2.720 99 S HA 0.135 4.604 4.470 -0.000 0.000 0.222 99 S C -0.166 174.294 174.600 -0.232 0.000 0.958 99 S CA -0.349 57.785 58.200 -0.111 0.000 0.943 99 S CB -0.697 62.382 63.200 -0.203 0.000 0.779 99 S HN 0.474 nan 8.310 nan 0.000 0.526 100 Y N 1.507 121.811 120.300 0.007 0.000 2.345 100 Y HA 0.485 5.035 4.550 -0.000 0.000 0.331 100 Y C -2.648 173.262 175.900 0.015 0.000 0.959 100 Y CA -2.843 55.259 58.100 0.003 0.000 1.204 100 Y CB 0.912 39.369 38.460 -0.005 0.000 1.135 100 Y HN 0.077 nan 8.280 nan 0.000 0.477 101 P HA -0.011 nan 4.420 nan 0.000 0.253 101 P C 0.875 178.233 177.300 0.096 0.000 1.159 101 P CA 1.743 64.892 63.100 0.081 0.000 0.779 101 P CB 0.249 31.979 31.700 0.050 0.000 0.745 102 G N 2.420 111.272 108.800 0.086 0.000 2.168 102 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.263 102 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.263 102 G C -0.078 174.884 174.900 0.103 0.000 0.977 102 G CA -0.261 44.890 45.100 0.085 0.000 0.659 102 G HN 0.552 nan 8.290 nan 0.000 0.533 103 L N 2.214 123.510 121.223 0.123 0.000 2.261 103 L HA 0.667 5.007 4.340 -0.000 0.000 0.289 103 L C 1.584 178.522 176.870 0.114 0.000 1.059 103 L CA 0.883 55.798 54.840 0.125 0.000 0.816 103 L CB 1.198 43.330 42.059 0.122 0.000 1.191 103 L HN 0.303 nan 8.230 nan 0.000 0.431 104 T N -0.641 113.976 114.554 0.105 0.000 3.023 104 T HA 0.288 4.638 4.350 -0.000 0.000 0.253 104 T C 0.606 175.362 174.700 0.092 0.000 1.038 104 T CA 0.234 62.388 62.100 0.090 0.000 0.962 104 T CB 0.046 68.957 68.868 0.072 0.000 1.018 104 T HN 0.468 nan 8.240 nan 0.000 0.521 105 S N -0.195 115.572 115.700 0.112 0.000 2.537 105 S HA 0.643 5.113 4.470 -0.000 0.000 0.270 105 S C -2.439 172.266 174.600 0.175 0.000 1.142 105 S CA -0.753 57.515 58.200 0.113 0.000 0.870 105 S CB 1.879 65.122 63.200 0.073 0.000 1.112 105 S HN 0.398 nan 8.310 nan 0.000 0.466 106 Y N 3.205 123.508 120.300 0.005 0.000 2.333 106 Y HA 0.634 5.184 4.550 -0.000 0.000 0.319 106 Y C -2.065 173.823 175.900 -0.021 0.000 1.200 106 Y CA -0.691 57.401 58.100 -0.012 0.000 1.084 106 Y CB 1.197 39.627 38.460 -0.050 0.000 1.268 106 Y HN 0.789 nan 8.280 nan 0.000 0.422 107 L N 6.645 127.640 121.223 -0.380 0.000 2.431 107 L HA 0.910 5.250 4.340 -0.000 0.000 0.266 107 L C -1.940 174.734 176.870 -0.327 0.000 0.978 107 L CA -0.748 53.973 54.840 -0.199 0.000 0.822 107 L CB 2.227 44.239 42.059 -0.079 0.000 1.310 107 L HN 0.374 nan 8.230 nan 0.000 0.409 108 V N 4.584 124.349 119.914 -0.248 0.000 2.604 108 V HA 0.679 4.799 4.120 -0.000 0.000 0.305 108 V C -0.558 175.412 176.094 -0.207 0.000 1.043 108 V CA -0.646 61.433 62.300 -0.369 0.000 0.888 108 V CB 1.818 33.384 31.823 -0.429 0.000 0.995 108 V HN 0.813 nan 8.190 nan 0.000 0.429 109 R N 3.158 123.533 120.500 -0.209 0.000 2.502 109 R HA 0.611 4.951 4.340 -0.000 0.000 0.298 109 R C -1.721 174.447 176.300 -0.220 0.000 1.018 109 R CA -0.478 55.522 56.100 -0.166 0.000 0.899 109 R CB 1.980 32.250 30.300 -0.050 0.000 1.181 109 R HN 0.543 nan 8.270 nan 0.000 0.444 110 V N 6.062 125.776 119.914 -0.334 0.000 2.415 110 V HA 0.023 4.143 4.120 -0.000 0.000 0.267 110 V C 1.328 177.276 176.094 -0.243 0.000 1.042 110 V CA -0.047 62.035 62.300 -0.364 0.000 1.000 110 V CB 1.124 32.577 31.823 -0.617 0.000 1.015 110 V HN 0.723 nan 8.190 nan 0.000 0.478 111 V N 3.962 123.769 119.914 -0.178 0.000 2.323 111 V HA -0.002 4.118 4.120 -0.000 0.000 0.244 111 V C 0.929 176.914 176.094 -0.182 0.000 1.041 111 V CA 1.711 63.900 62.300 -0.185 0.000 1.025 111 V CB 0.017 31.704 31.823 -0.227 0.000 0.656 111 V HN 0.990 nan 8.190 nan 0.000 0.451 112 S N -2.228 113.380 115.700 -0.153 0.000 2.567 112 S HA 0.634 5.104 4.470 -0.000 0.000 0.270 112 S C -0.742 173.815 174.600 -0.073 0.000 1.152 112 S CA -0.227 57.913 58.200 -0.099 0.000 0.835 112 S CB 2.473 65.621 63.200 -0.086 0.000 1.115 112 S HN 0.269 nan 8.310 nan 0.000 0.459 113 T N 0.505 114.999 114.554 -0.100 0.000 2.893 113 T HA 0.463 4.813 4.350 -0.000 0.000 0.337 113 T C -1.282 173.229 174.700 -0.315 0.000 1.587 113 T CA -0.323 61.670 62.100 -0.178 0.000 1.066 113 T CB 1.086 69.826 68.868 -0.214 0.000 1.414 113 T HN 0.928 nan 8.240 nan 0.000 0.488 114 N N 2.015 120.515 118.700 -0.333 0.000 2.214 114 N HA 0.152 4.892 4.740 -0.000 0.000 0.214 114 N C 0.679 176.219 175.510 0.051 0.000 1.132 114 N CA -0.015 52.939 53.050 -0.159 0.000 0.856 114 N CB -0.610 37.781 38.487 -0.160 0.000 1.020 114 N HN 0.790 nan 8.380 nan 0.000 0.509 115 Y N -0.811 119.614 120.300 0.209 0.000 2.884 115 Y HA -0.368 4.182 4.550 -0.000 0.000 0.483 115 Y C 1.188 177.148 175.900 0.101 0.000 1.209 115 Y CA 1.750 60.027 58.100 0.295 0.000 2.681 115 Y CB -1.750 36.807 38.460 0.163 0.000 0.894 115 Y HN 0.247 nan 8.280 nan 0.000 0.529 116 N N 0.063 118.849 118.700 0.143 0.000 2.373 116 N HA 0.069 4.809 4.740 -0.000 0.000 0.181 116 N C 1.184 176.672 175.510 -0.038 0.000 1.082 116 N CA 1.221 54.264 53.050 -0.011 0.000 0.885 116 N CB 0.315 38.810 38.487 0.013 0.000 0.977 116 N HN 0.716 nan 8.380 nan 0.000 0.462 117 Q N -1.056 118.753 119.800 0.014 0.000 2.563 117 Q HA 0.109 4.449 4.340 -0.000 0.000 0.236 117 Q C -0.459 175.720 176.000 0.299 0.000 0.792 117 Q CA 0.154 56.011 55.803 0.091 0.000 0.960 117 Q CB 0.845 29.649 28.738 0.110 0.000 1.304 117 Q HN 0.473 nan 8.270 nan 0.000 0.566 118 H N -1.413 117.885 119.070 0.380 0.000 3.008 118 H HA 0.869 5.425 4.556 -0.000 0.000 0.354 118 H C -1.514 173.882 175.328 0.112 0.000 1.252 118 H CA -0.979 55.264 56.048 0.325 0.000 1.117 118 H CB 1.724 31.580 29.762 0.157 0.000 1.857 118 H HN 0.122 nan 8.280 nan 0.000 0.547 119 A N 1.660 124.514 122.820 0.056 0.000 2.606 119 A HA 0.670 4.990 4.320 -0.000 0.000 0.293 119 A C -1.425 176.088 177.584 -0.118 0.000 1.082 119 A CA -0.999 50.967 52.037 -0.119 0.000 0.685 119 A CB 1.661 20.409 19.000 -0.420 0.000 1.284 119 A HN 0.652 nan 8.150 nan 0.000 0.408 120 M N 1.484 121.012 119.600 -0.120 0.000 2.326 120 M HA 0.555 5.035 4.480 -0.000 0.000 0.306 120 M C -1.477 174.739 176.300 -0.140 0.000 1.054 120 M CA -0.676 54.561 55.300 -0.105 0.000 0.922 120 M CB 2.163 34.765 32.600 0.003 0.000 1.632 120 M HN 0.421 nan 8.290 nan 0.000 0.436 121 V N 3.192 123.007 119.914 -0.164 0.000 2.686 121 V HA 0.490 4.610 4.120 -0.000 0.000 0.306 121 V C -1.278 174.781 176.094 -0.058 0.000 1.065 121 V CA -0.755 61.416 62.300 -0.214 0.000 0.894 121 V CB 2.338 33.931 31.823 -0.383 0.000 1.004 121 V HN 0.740 nan 8.190 nan 0.000 0.424 122 F N 5.038 124.841 119.950 -0.245 0.000 2.421 122 F HA 0.815 5.342 4.527 -0.000 0.000 0.337 122 F C -1.146 174.468 175.800 -0.310 0.000 1.105 122 F CA -0.582 57.379 58.000 -0.065 0.000 1.049 122 F CB 1.051 40.063 39.000 0.020 0.000 1.139 122 F HN 0.364 nan 8.300 nan 0.000 0.479 123 F N 4.915 124.461 119.950 -0.673 0.000 2.556 123 F HA 0.485 5.012 4.527 -0.000 0.000 0.314 123 F C -0.580 174.708 175.800 -0.853 0.000 1.106 123 F CA -0.910 56.721 58.000 -0.614 0.000 0.911 123 F CB 2.145 40.939 39.000 -0.344 0.000 1.190 123 F HN 0.354 nan 8.300 nan 0.000 0.448 124 K N 3.837 123.948 120.400 -0.481 0.000 2.513 124 K HA 0.604 4.923 4.320 -0.000 0.000 0.251 124 K C -1.685 174.771 176.600 -0.240 0.000 0.939 124 K CA -0.774 55.331 56.287 -0.303 0.000 0.793 124 K CB 2.131 34.539 32.500 -0.152 0.000 1.241 124 K HN 0.794 nan 8.250 nan 0.000 0.431 125 K N 0.583 120.938 120.400 -0.075 0.000 2.512 125 K HA 0.520 4.840 4.320 -0.000 0.000 0.263 125 K C -1.485 175.192 176.600 0.127 0.000 0.966 125 K CA -1.058 55.236 56.287 0.013 0.000 0.851 125 K CB 2.117 34.672 32.500 0.092 0.000 1.395 125 K HN 0.151 nan 8.250 nan 0.000 0.440 126 V N 1.331 121.324 119.914 0.132 0.000 2.378 126 V HA 0.443 4.563 4.120 -0.000 0.000 0.288 126 V C -0.971 175.223 176.094 0.166 0.000 1.016 126 V CA -0.522 61.856 62.300 0.130 0.000 0.840 126 V CB 1.254 33.121 31.823 0.074 0.000 0.994 126 V HN 0.833 nan 8.190 nan 0.000 0.431 127 S N 4.472 120.310 115.700 0.229 0.000 2.561 127 S HA 0.461 4.930 4.470 -0.000 0.000 0.303 127 S C -0.116 174.602 174.600 0.196 0.000 1.110 127 S CA -0.507 57.818 58.200 0.207 0.000 1.034 127 S CB 1.146 64.474 63.200 0.213 0.000 1.010 127 S HN 0.747 nan 8.310 nan 0.000 0.482 128 Q N 2.828 122.705 119.800 0.128 0.000 2.453 128 Q HA -0.247 4.093 4.340 -0.000 0.000 0.294 128 Q C 0.160 176.209 176.000 0.083 0.000 1.295 128 Q CA 1.212 57.074 55.803 0.099 0.000 0.853 128 Q CB -2.751 26.052 28.738 0.108 0.000 1.193 128 Q HN 1.030 nan 8.270 nan 0.000 0.461 129 N N -1.205 117.538 118.700 0.072 0.000 2.681 129 N HA -0.257 4.483 4.740 -0.000 0.000 0.250 129 N C -0.327 175.190 175.510 0.012 0.000 1.133 129 N CA 1.474 54.548 53.050 0.041 0.000 0.732 129 N CB -0.387 38.117 38.487 0.028 0.000 1.107 129 N HN 0.446 nan 8.380 nan 0.000 0.559 130 R N 0.724 121.232 120.500 0.012 0.000 2.532 130 R HA 0.337 4.677 4.340 -0.000 0.000 0.295 130 R C -0.311 175.861 176.300 -0.213 0.000 0.968 130 R CA -0.617 55.405 56.100 -0.129 0.000 0.916 130 R CB 1.339 31.527 30.300 -0.186 0.000 1.124 130 R HN 0.181 nan 8.270 nan 0.000 0.463 131 E N 2.663 122.700 120.200 -0.273 0.000 2.081 131 E HA 0.161 4.511 4.350 -0.000 0.000 0.281 131 E C -1.284 175.152 176.600 -0.273 0.000 0.986 131 E CA -0.332 55.962 56.400 -0.176 0.000 0.796 131 E CB 0.598 30.252 29.700 -0.078 0.000 1.085 131 E HN 0.376 nan 8.360 nan 0.000 0.398 132 Y N 3.891 124.229 120.300 0.064 0.000 2.387 132 Y HA 0.447 4.997 4.550 -0.000 0.000 0.336 132 Y C -0.249 175.703 175.900 0.087 0.000 1.067 132 Y CA -0.909 57.223 58.100 0.053 0.000 1.114 132 Y CB 1.083 39.536 38.460 -0.013 0.000 1.208 132 Y HN 0.397 nan 8.280 nan 0.000 0.458 133 F N 0.669 120.620 119.950 0.002 0.000 2.601 133 F HA 0.825 5.352 4.527 -0.000 0.000 0.309 133 F C -1.421 174.309 175.800 -0.118 0.000 1.089 133 F CA -1.494 56.396 58.000 -0.182 0.000 0.940 133 F CB 1.776 40.639 39.000 -0.227 0.000 1.273 133 F HN 0.443 nan 8.300 nan 0.000 0.450 134 K N 2.074 122.387 120.400 -0.144 0.000 2.533 134 K HA 0.852 5.172 4.320 -0.000 0.000 0.272 134 K C -2.241 174.438 176.600 0.132 0.000 0.985 134 K CA -0.960 55.261 56.287 -0.110 0.000 0.876 134 K CB 2.619 35.059 32.500 -0.101 0.000 1.452 134 K HN 0.669 nan 8.250 nan 0.000 0.439 135 I N 1.149 121.856 120.570 0.229 0.000 2.498 135 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 135 I C -0.465 175.896 176.117 0.408 0.000 1.032 135 I CA -0.393 61.154 61.300 0.411 0.000 1.073 135 I CB 2.196 40.506 38.000 0.516 0.000 1.251 135 I HN 0.789 nan 8.210 nan 0.000 0.426 136 T N 3.949 118.660 114.554 0.260 0.000 2.902 136 T HA 0.668 5.018 4.350 -0.000 0.000 0.283 136 T C -0.483 174.045 174.700 -0.288 0.000 1.009 136 T CA -0.766 61.318 62.100 -0.028 0.000 1.051 136 T CB 1.543 70.307 68.868 -0.174 0.000 0.999 136 T HN 0.518 nan 8.240 nan 0.000 0.474 137 L N 3.512 124.416 121.223 -0.532 0.000 2.276 137 L HA 0.447 4.787 4.340 -0.000 0.000 0.286 137 L C -1.369 175.413 176.870 -0.147 0.000 1.024 137 L CA -0.984 53.511 54.840 -0.576 0.000 0.826 137 L CB 0.425 41.829 42.059 -1.091 0.000 1.211 137 L HN 0.725 nan 8.230 nan 0.000 0.422 138 Y N 2.682 122.903 120.300 -0.132 0.000 2.361 138 Y HA 0.650 5.200 4.550 -0.000 0.000 0.332 138 Y C 0.764 176.791 175.900 0.212 0.000 1.101 138 Y CA -1.284 56.804 58.100 -0.018 0.000 1.137 138 Y CB 2.049 40.302 38.460 -0.346 0.000 1.207 138 Y HN 0.527 nan 8.280 nan 0.000 0.463 139 G N 1.839 110.950 108.800 0.517 0.000 2.524 139 G HA2 0.462 4.422 3.960 -0.000 0.000 0.310 139 G HA3 0.462 4.422 3.960 -0.000 0.000 0.310 139 G C 0.174 175.348 174.900 0.457 0.000 1.279 139 G CA -0.736 44.649 45.100 0.474 0.000 0.974 139 G HN 0.455 nan 8.290 nan 0.000 0.484 140 R N -0.457 120.188 120.500 0.243 0.000 2.148 140 R HA 0.112 4.452 4.340 -0.000 0.000 0.223 140 R C 1.838 178.255 176.300 0.195 0.000 1.088 140 R CA 1.211 57.284 56.100 -0.045 0.000 0.985 140 R CB -0.276 29.916 30.300 -0.180 0.000 0.880 140 R HN 0.721 nan 8.270 nan 0.000 0.451 141 T N -3.516 111.167 114.554 0.214 0.000 2.905 141 T HA 0.345 4.694 4.350 -0.000 0.000 0.283 141 T C 0.584 175.277 174.700 -0.013 0.000 1.031 141 T CA -0.874 61.296 62.100 0.117 0.000 1.002 141 T CB 1.652 70.532 68.868 0.019 0.000 1.200 141 T HN -0.103 nan 8.240 nan 0.000 0.560 142 K N 0.081 120.273 120.400 -0.347 0.000 2.525 142 K HA 0.173 4.493 4.320 -0.000 0.000 0.192 142 K C 0.428 176.963 176.600 -0.109 0.000 1.029 142 K CA 0.410 56.480 56.287 -0.361 0.000 1.029 142 K CB 0.159 32.379 32.500 -0.467 0.000 0.814 142 K HN 0.441 nan 8.250 nan 0.000 0.503 143 E N 0.681 120.857 120.200 -0.040 0.000 2.317 143 E HA 0.437 4.787 4.350 -0.000 0.000 0.270 143 E C -1.113 175.513 176.600 0.044 0.000 0.885 143 E CA -0.587 55.814 56.400 0.001 0.000 0.760 143 E CB 1.984 31.673 29.700 -0.017 0.000 1.227 143 E HN -0.015 nan 8.360 nan 0.000 0.434 144 L N 0.552 121.804 121.223 0.048 0.000 2.327 144 L HA 0.445 4.785 4.340 -0.000 0.000 0.258 144 L C 0.498 177.385 176.870 0.028 0.000 1.024 144 L CA -1.073 53.804 54.840 0.061 0.000 0.825 144 L CB 2.041 44.154 42.059 0.089 0.000 1.386 144 L HN 0.583 nan 8.230 nan 0.000 0.417 145 T N -2.542 112.029 114.554 0.028 0.000 2.903 145 T HA 0.040 4.390 4.350 -0.000 0.000 0.314 145 T C 1.099 175.796 174.700 -0.005 0.000 1.078 145 T CA -0.248 61.858 62.100 0.010 0.000 1.114 145 T CB 1.064 69.940 68.868 0.014 0.000 0.987 145 T HN 0.553 nan 8.240 nan 0.000 0.548 146 S N 0.364 116.055 115.700 -0.016 0.000 2.374 146 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 146 S C 1.894 176.492 174.600 -0.004 0.000 1.037 146 S CA 1.621 59.805 58.200 -0.027 0.000 1.024 146 S CB -0.535 62.651 63.200 -0.024 0.000 0.861 146 S HN 0.926 nan 8.310 nan 0.000 0.456 147 E N 0.650 120.851 120.200 0.001 0.000 2.051 147 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 147 E C 2.013 178.619 176.600 0.010 0.000 0.991 147 E CA 0.979 57.383 56.400 0.007 0.000 0.799 147 E CB -0.160 29.540 29.700 0.000 0.000 0.748 147 E HN 0.434 nan 8.360 nan 0.000 0.449 148 L N 0.585 121.798 121.223 -0.016 0.000 2.093 148 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 148 L C 2.611 179.533 176.870 0.086 0.000 1.085 148 L CA 1.229 56.045 54.840 -0.040 0.000 0.755 148 L CB -0.198 41.786 42.059 -0.126 0.000 0.904 148 L HN 0.055 nan 8.230 nan 0.000 0.435 149 K N -0.182 120.283 120.400 0.108 0.000 2.057 149 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 149 K C 1.997 178.778 176.600 0.303 0.000 1.050 149 K CA 1.319 57.749 56.287 0.240 0.000 0.935 149 K CB -0.080 32.447 32.500 0.045 0.000 0.715 149 K HN 0.358 nan 8.250 nan 0.000 0.439 150 E N 0.700 120.993 120.200 0.155 0.000 2.106 150 E HA -0.180 4.169 4.350 -0.000 0.000 0.192 150 E C 1.842 178.542 176.600 0.166 0.000 0.984 150 E CA 0.905 57.390 56.400 0.143 0.000 0.806 150 E CB -0.110 29.634 29.700 0.072 0.000 0.750 150 E HN 0.225 nan 8.360 nan 0.000 0.458 151 N N 0.714 119.504 118.700 0.150 0.000 2.166 151 N HA -0.197 4.542 4.740 -0.000 0.000 0.186 151 N C 1.510 177.174 175.510 0.257 0.000 1.019 151 N CA 1.002 54.140 53.050 0.147 0.000 0.856 151 N CB -0.227 38.306 38.487 0.076 0.000 0.993 151 N HN 0.170 nan 8.380 nan 0.000 0.426 152 F N 0.248 120.287 119.950 0.149 0.000 2.206 152 F HA 0.106 4.633 4.527 -0.000 0.000 0.298 152 F C 1.868 177.803 175.800 0.226 0.000 1.090 152 F CA 0.823 58.947 58.000 0.207 0.000 1.323 152 F CB -0.085 39.031 39.000 0.195 0.000 1.028 152 F HN 0.025 nan 8.300 nan 0.000 0.492 153 I N 0.769 121.444 120.570 0.175 0.000 2.226 153 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 153 I C 2.686 178.795 176.117 -0.014 0.000 1.100 153 I CA 1.646 62.954 61.300 0.012 0.000 1.374 153 I CB -0.546 37.564 38.000 0.183 0.000 1.057 153 I HN 0.149 nan 8.210 nan 0.000 0.413 154 R N 0.745 121.290 120.500 0.075 0.000 2.081 154 R HA -0.237 4.103 4.340 -0.000 0.000 0.235 154 R C 2.426 178.782 176.300 0.094 0.000 1.131 154 R CA 1.722 57.867 56.100 0.074 0.000 0.960 154 R CB -0.462 29.895 30.300 0.094 0.000 0.856 154 R HN 0.252 nan 8.270 nan 0.000 0.436 155 F N 1.325 121.257 119.950 -0.030 0.000 2.146 155 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 155 F C 2.107 177.869 175.800 -0.064 0.000 1.096 155 F CA 1.604 59.587 58.000 -0.027 0.000 1.275 155 F CB -0.487 38.527 39.000 0.024 0.000 1.008 155 F HN -0.022 nan 8.300 nan 0.000 0.480 156 S N 0.533 116.061 115.700 -0.286 0.000 2.370 156 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 156 S C 1.941 176.399 174.600 -0.235 0.000 1.033 156 S CA 1.612 59.583 58.200 -0.381 0.000 1.011 156 S CB -0.318 62.577 63.200 -0.509 0.000 0.852 156 S HN 0.403 nan 8.310 nan 0.000 0.457 157 K N 1.412 121.718 120.400 -0.156 0.000 2.097 157 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 157 K C 2.462 179.004 176.600 -0.097 0.000 1.050 157 K CA 1.411 57.644 56.287 -0.089 0.000 0.938 157 K CB -0.304 32.170 32.500 -0.043 0.000 0.718 157 K HN 0.471 nan 8.250 nan 0.000 0.442 158 S N 1.084 116.714 115.700 -0.116 0.000 2.469 158 S HA -0.065 4.405 4.470 -0.000 0.000 0.238 158 S C 1.626 176.120 174.600 -0.177 0.000 0.998 158 S CA 0.775 58.909 58.200 -0.109 0.000 0.957 158 S CB -0.327 62.843 63.200 -0.051 0.000 0.764 158 S HN 0.224 nan 8.310 nan 0.000 0.514 159 L N 0.662 121.737 121.223 -0.247 0.000 2.628 159 L HA 0.379 4.719 4.340 -0.000 0.000 0.229 159 L C 1.654 178.477 176.870 -0.079 0.000 1.137 159 L CA 0.280 54.986 54.840 -0.223 0.000 0.909 159 L CB -0.440 41.466 42.059 -0.255 0.000 1.137 159 L HN 0.582 nan 8.230 nan 0.000 0.470 160 G N 0.642 109.409 108.800 -0.055 0.000 2.144 160 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 160 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 160 G C -0.038 174.870 174.900 0.013 0.000 0.988 160 G CA -0.436 44.655 45.100 -0.014 0.000 0.659 160 G HN 0.198 nan 8.290 nan 0.000 0.522 161 L N 2.350 123.574 121.223 0.002 0.000 2.275 161 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 161 L C -1.444 175.419 176.870 -0.011 0.000 1.046 161 L CA -2.183 52.637 54.840 -0.033 0.000 0.805 161 L CB 1.519 43.536 42.059 -0.071 0.000 1.193 161 L HN -0.019 nan 8.230 nan 0.000 0.426 162 P HA 0.122 nan 4.420 nan 0.000 0.278 162 P C 0.062 177.404 177.300 0.069 0.000 1.258 162 P CA -0.480 62.655 63.100 0.059 0.000 0.811 162 P CB 1.089 32.844 31.700 0.092 0.000 1.063 163 E N 1.454 121.683 120.200 0.048 0.000 2.147 163 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 163 E C 1.392 178.015 176.600 0.039 0.000 1.005 163 E CA 1.564 57.992 56.400 0.047 0.000 0.810 163 E CB -0.510 29.221 29.700 0.051 0.000 0.736 163 E HN 0.581 nan 8.360 nan 0.000 0.460 164 N N 0.457 119.169 118.700 0.020 0.000 2.550 164 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 164 N C 0.942 176.351 175.510 -0.169 0.000 1.110 164 N CA 0.792 53.807 53.050 -0.059 0.000 0.912 164 N CB -0.362 38.072 38.487 -0.090 0.000 0.968 164 N HN 0.309 nan 8.380 nan 0.000 0.448 165 H N -0.083 118.962 119.070 -0.043 0.000 2.505 165 H HA 0.376 4.931 4.556 -0.000 0.000 0.289 165 H C -0.163 175.102 175.328 -0.104 0.000 1.052 165 H CA -0.182 55.820 56.048 -0.078 0.000 1.156 165 H CB 0.861 30.560 29.762 -0.104 0.000 1.507 165 H HN 0.176 nan 8.280 nan 0.000 0.548 166 I N 2.134 122.693 120.570 -0.019 0.000 2.410 166 I HA 0.191 4.360 4.170 -0.000 0.000 0.286 166 I C -0.050 176.013 176.117 -0.091 0.000 1.009 166 I CA -0.934 60.312 61.300 -0.090 0.000 1.111 166 I CB 1.996 39.937 38.000 -0.097 0.000 1.262 166 I HN -0.199 nan 8.210 nan 0.000 0.443 167 V N 2.689 122.508 119.914 -0.159 0.000 2.960 167 V HA 0.636 4.755 4.120 -0.000 0.000 0.315 167 V C -1.202 174.671 176.094 -0.370 0.000 1.087 167 V CA -0.702 61.524 62.300 -0.122 0.000 0.982 167 V CB 2.264 34.082 31.823 -0.009 0.000 1.039 167 V HN 0.461 nan 8.190 nan 0.000 0.437 168 F N 2.155 122.177 119.950 0.120 0.000 2.434 168 F HA 0.625 5.152 4.527 -0.000 0.000 0.367 168 F C -2.243 173.600 175.800 0.072 0.000 1.093 168 F CA -2.109 55.949 58.000 0.097 0.000 1.085 168 F CB 1.247 40.299 39.000 0.087 0.000 1.322 168 F HN 0.357 nan 8.300 nan 0.000 0.452 169 P HA -0.096 nan 4.420 nan 0.000 0.264 169 P C -0.345 177.034 177.300 0.132 0.000 1.179 169 P CA 0.085 63.264 63.100 0.133 0.000 0.763 169 P CB 0.817 32.586 31.700 0.115 0.000 0.806 170 V N 5.896 125.878 119.914 0.112 0.000 2.498 170 V HA 0.286 4.406 4.120 -0.000 0.000 0.279 170 V C -2.169 173.963 176.094 0.064 0.000 1.048 170 V CA -2.413 59.938 62.300 0.085 0.000 0.967 170 V CB 0.803 32.671 31.823 0.074 0.000 0.988 170 V HN 0.476 nan 8.190 nan 0.000 0.473 171 P HA 0.278 nan 4.420 nan 0.000 0.268 171 P C -0.509 176.787 177.300 -0.006 0.000 1.204 171 P CA 0.369 63.463 63.100 -0.011 0.000 0.768 171 P CB 0.322 31.992 31.700 -0.050 0.000 0.842 172 I N -0.921 119.642 120.570 -0.011 0.000 3.343 172 I HA 0.545 4.714 4.170 -0.000 0.000 0.315 172 I C -0.252 175.832 176.117 -0.054 0.000 1.153 172 I CA -0.797 60.491 61.300 -0.021 0.000 0.952 172 I CB 2.355 40.363 38.000 0.012 0.000 1.287 172 I HN -0.008 nan 8.210 nan 0.000 0.472 173 D N -0.401 119.947 120.400 -0.088 0.000 2.454 173 D HA 0.059 4.699 4.640 -0.000 0.000 0.219 173 D C 0.138 176.360 176.300 -0.130 0.000 1.081 173 D CA 0.405 54.350 54.000 -0.091 0.000 0.867 173 D CB 0.395 41.142 40.800 -0.089 0.000 1.054 173 D HN 0.439 nan 8.370 nan 0.000 0.500 174 Q N 0.364 120.009 119.800 -0.259 0.000 2.364 174 Q HA 0.077 4.417 4.340 -0.000 0.000 0.267 174 Q C 1.219 177.100 176.000 -0.199 0.000 0.999 174 Q CA 0.107 55.676 55.803 -0.390 0.000 0.886 174 Q CB 1.510 29.588 28.738 -1.100 0.000 1.243 174 Q HN 0.283 nan 8.270 nan 0.000 0.415 175 c N -0.002 118.534 118.600 -0.107 0.000 5.884 175 c HA -0.294 4.275 4.570 -0.000 0.000 0.328 175 c C 1.853 175.966 174.090 0.039 0.000 2.432 175 c CA 1.245 57.568 56.329 -0.009 0.000 2.196 175 c CB -2.213 40.293 42.510 -0.006 0.000 3.234 175 c HN 0.981 nan 8.230 nan 0.000 0.261 176 I N -0.696 119.912 120.570 0.064 0.000 3.578 176 I HA 0.230 4.400 4.170 -0.000 0.000 0.295 176 I C 0.508 176.733 176.117 0.179 0.000 1.280 176 I CA 0.861 62.243 61.300 0.137 0.000 1.347 176 I CB -0.280 37.856 38.000 0.227 0.000 1.051 176 I HN 0.319 nan 8.210 nan 0.000 0.460 177 D N 0.000 120.474 120.400 0.123 0.000 6.856 177 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 177 D CA 0.000 54.074 54.000 0.123 0.000 0.868 177 D CB 0.000 40.843 40.800 0.071 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683