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 3fmz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF SGTWYAMAKK DPEGLFLQDN IVAEFSVDET DATA SEQUENCE GQMSATAKGR VRLLNNWDVc ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIVDTD YDTYAVQYSc RLLNLDGTcA DSYSFVFSRD PNGLPPEAQK DATA SEQUENCE IVRQRQEELc LARQYRLIVH NGYc 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.610 176.600 0.017 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2 R N 2.011 122.526 120.500 0.025 0.000 2.772 2 R HA 0.247 4.593 4.340 0.010 0.000 0.288 2 R C -1.292 175.041 176.300 0.055 0.000 1.365 2 R CA -0.634 55.488 56.100 0.036 0.000 1.023 2 R CB 0.779 31.101 30.300 0.037 0.000 1.261 2 R HN 0.158 nan 8.270 nan 0.000 0.422 3 D N 3.497 123.928 120.400 0.051 0.000 2.899 3 D HA -0.105 4.541 4.640 0.010 0.000 0.254 3 D C 0.128 176.494 176.300 0.110 0.000 1.320 3 D CA 0.370 54.400 54.000 0.049 0.000 0.929 3 D CB 0.226 41.043 40.800 0.028 0.000 1.148 3 D HN 0.546 nan 8.370 nan 0.000 0.571 4 c N 4.686 123.338 118.600 0.087 0.000 2.791 4 c HA 0.174 4.750 4.570 0.010 0.000 0.270 4 c C 1.020 175.082 174.090 -0.048 0.000 1.257 4 c CA -0.434 56.000 56.329 0.174 0.000 1.699 4 c CB -0.999 41.600 42.510 0.147 0.000 1.904 4 c HN 0.472 nan 8.230 nan 0.000 0.603 5 R N 0.970 121.360 120.500 -0.184 0.000 2.458 5 R HA 0.083 4.429 4.340 0.010 0.000 0.303 5 R C 1.188 177.065 176.300 -0.705 0.000 1.013 5 R CA -0.146 55.778 56.100 -0.293 0.000 1.026 5 R CB 0.574 30.764 30.300 -0.184 0.000 0.948 5 R HN 0.215 nan 8.270 nan 0.000 0.417 6 V N 2.286 121.841 119.914 -0.599 0.000 2.324 6 V HA -0.327 3.799 4.120 0.010 0.000 0.250 6 V C 2.206 178.059 176.094 -0.401 0.000 1.060 6 V CA 2.404 64.299 62.300 -0.675 0.000 1.042 6 V CB -0.627 31.117 31.823 -0.131 0.000 0.650 6 V HN 0.922 nan 8.190 nan 0.000 0.450 7 S N 0.696 116.273 115.700 -0.205 0.000 2.528 7 S HA -0.111 4.366 4.470 0.010 0.000 0.244 7 S C 1.533 176.063 174.600 -0.117 0.000 0.982 7 S CA 1.097 59.252 58.200 -0.074 0.000 0.953 7 S CB -0.445 62.723 63.200 -0.053 0.000 0.754 7 S HN 0.814 nan 8.310 nan 0.000 0.529 8 S N -0.358 115.192 115.700 -0.249 0.000 2.754 8 S HA 0.434 4.910 4.470 0.010 0.000 0.247 8 S C -0.237 174.348 174.600 -0.025 0.000 1.031 8 S CA -0.997 57.119 58.200 -0.140 0.000 1.014 8 S CB -0.665 62.465 63.200 -0.118 0.000 0.918 8 S HN 0.421 nan 8.310 nan 0.000 0.519 9 F N 2.254 122.212 119.950 0.013 0.000 2.396 9 F HA 0.466 4.998 4.527 0.009 0.000 0.343 9 F C 1.281 177.039 175.800 -0.070 0.000 1.104 9 F CA -1.344 56.644 58.000 -0.021 0.000 1.161 9 F CB 0.841 39.839 39.000 -0.002 0.000 1.146 9 F HN -0.068 nan 8.300 nan 0.000 0.522 10 R N 2.376 122.952 120.500 0.126 0.000 2.389 10 R HA 0.342 4.688 4.340 0.010 0.000 0.295 10 R C -0.365 175.915 176.300 -0.035 0.000 1.075 10 R CA -0.342 55.763 56.100 0.008 0.000 1.005 10 R CB 1.135 31.436 30.300 0.001 0.000 0.987 10 R HN 0.546 nan 8.270 nan 0.000 0.452 11 V N 0.470 120.320 119.914 -0.108 0.000 3.438 11 V HA 0.417 4.543 4.120 0.010 0.000 0.298 11 V C -0.175 175.869 176.094 -0.083 0.000 1.148 11 V CA -1.101 61.121 62.300 -0.131 0.000 0.994 11 V CB 0.905 32.559 31.823 -0.282 0.000 1.236 11 V HN 0.488 nan 8.190 nan 0.000 0.455 12 K N 1.475 121.829 120.400 -0.077 0.000 2.315 12 K HA 0.134 4.460 4.320 0.010 0.000 0.291 12 K C 0.144 176.764 176.600 0.033 0.000 1.074 12 K CA 0.349 56.630 56.287 -0.010 0.000 0.936 12 K CB -0.331 32.167 32.500 -0.003 0.000 1.049 12 K HN 0.884 nan 8.250 nan 0.000 0.471 13 E N 4.810 125.029 120.200 0.033 0.000 2.585 13 E HA -0.123 4.233 4.350 0.010 0.000 0.252 13 E C -0.584 176.068 176.600 0.086 0.000 0.981 13 E CA 0.333 56.757 56.400 0.040 0.000 0.943 13 E CB -0.006 29.713 29.700 0.031 0.000 0.923 13 E HN 0.682 nan 8.360 nan 0.000 0.486 14 N N 3.262 122.011 118.700 0.081 0.000 2.746 14 N HA -0.268 4.479 4.740 0.010 0.000 0.250 14 N C -0.978 174.634 175.510 0.169 0.000 1.055 14 N CA 0.844 53.952 53.050 0.097 0.000 0.699 14 N CB -1.538 36.989 38.487 0.066 0.000 0.919 14 N HN 0.545 nan 8.380 nan 0.000 0.548 15 F N 1.407 121.397 119.950 0.068 0.000 2.571 15 F HA 0.012 4.546 4.527 0.011 0.000 0.390 15 F C 0.879 176.785 175.800 0.176 0.000 1.043 15 F CA -0.147 57.934 58.000 0.134 0.000 1.164 15 F CB 0.432 39.463 39.000 0.051 0.000 1.049 15 F HN 0.038 nan 8.300 nan 0.000 0.552 16 D N 7.465 127.628 120.400 -0.395 0.000 2.483 16 D HA 0.061 4.707 4.640 0.010 0.000 0.220 16 D C 0.935 176.719 176.300 -0.859 0.000 1.173 16 D CA 0.003 53.678 54.000 -0.542 0.000 0.964 16 D CB 0.645 41.116 40.800 -0.548 0.000 1.046 16 D HN 0.713 nan 8.370 nan 0.000 0.517 17 K N 1.848 121.717 120.400 -0.885 0.000 2.030 17 K HA -0.275 4.051 4.320 0.010 0.000 0.222 17 K C 1.807 178.305 176.600 -0.170 0.000 1.056 17 K CA 2.148 58.126 56.287 -0.515 0.000 0.957 17 K CB -0.145 32.335 32.500 -0.033 0.000 0.727 17 K HN 0.406 nan 8.250 nan 0.000 0.452 18 A N 1.125 123.866 122.820 -0.132 0.000 2.015 18 A HA -0.116 4.210 4.320 0.010 0.000 0.219 18 A C 2.007 179.555 177.584 -0.060 0.000 1.163 18 A CA 1.092 53.101 52.037 -0.047 0.000 0.646 18 A CB -0.320 18.647 19.000 -0.055 0.000 0.806 18 A HN 0.226 nan 8.150 nan 0.000 0.448 19 R N -2.187 118.192 120.500 -0.202 0.000 2.189 19 R HA -0.039 4.307 4.340 0.010 0.000 0.223 19 R C 1.415 177.785 176.300 0.118 0.000 1.092 19 R CA 1.135 57.077 56.100 -0.263 0.000 0.989 19 R CB -0.288 29.480 30.300 -0.887 0.000 0.876 19 R HN 0.609 nan 8.270 nan 0.000 0.457 20 F N 1.276 121.339 119.950 0.188 0.000 2.811 20 F HA 0.090 4.622 4.527 0.010 0.000 0.301 20 F C 0.603 176.622 175.800 0.365 0.000 1.151 20 F CA -0.050 58.247 58.000 0.495 0.000 1.412 20 F CB 0.291 39.550 39.000 0.432 0.000 1.113 20 F HN -0.197 nan 8.300 nan 0.000 0.579 21 S N 0.026 115.864 115.700 0.229 0.000 2.626 21 S HA 0.545 5.021 4.470 0.010 0.000 0.257 21 S C 0.535 175.125 174.600 -0.016 0.000 1.288 21 S CA 0.038 58.333 58.200 0.157 0.000 0.980 21 S CB 0.260 63.518 63.200 0.096 0.000 0.975 21 S HN 0.754 nan 8.310 nan 0.000 0.577 22 G N 0.147 108.935 108.800 -0.020 0.000 2.660 22 G HA2 -0.153 3.813 3.960 0.010 0.000 0.215 22 G HA3 -0.153 3.813 3.960 0.010 0.000 0.215 22 G C -0.493 174.278 174.900 -0.215 0.000 1.345 22 G CA -0.470 44.543 45.100 -0.145 0.000 0.877 22 G HN 0.827 nan 8.290 nan 0.000 0.549 23 T N 0.473 114.835 114.554 -0.320 0.000 2.869 23 T HA 0.513 4.869 4.350 0.010 0.000 0.295 23 T C -0.560 173.794 174.700 -0.577 0.000 0.987 23 T CA 0.653 62.528 62.100 -0.376 0.000 1.109 23 T CB 0.797 69.443 68.868 -0.369 0.000 0.932 23 T HN 0.509 nan 8.240 nan 0.000 0.518 24 W N 1.758 122.797 121.300 -0.434 0.000 2.739 24 W HA 0.493 5.160 4.660 0.010 0.000 0.331 24 W C -1.251 175.055 176.519 -0.354 0.000 1.049 24 W CA -1.026 56.083 57.345 -0.393 0.000 1.234 24 W CB 1.293 30.340 29.460 -0.688 0.000 1.404 24 W HN 0.597 nan 8.180 nan 0.000 0.477 25 Y N 2.468 122.966 120.300 0.331 0.000 2.342 25 Y HA 0.548 5.104 4.550 0.010 0.000 0.338 25 Y C 0.684 176.878 175.900 0.490 0.000 0.965 25 Y CA -1.234 57.061 58.100 0.324 0.000 1.159 25 Y CB 0.842 39.355 38.460 0.088 0.000 1.157 25 Y HN 0.459 nan 8.280 nan 0.000 0.486 26 A N 4.973 128.192 122.820 0.665 0.000 2.524 26 A HA 0.211 4.537 4.320 0.010 0.000 0.250 26 A C 0.703 178.578 177.584 0.485 0.000 1.078 26 A CA 0.086 52.421 52.037 0.496 0.000 0.761 26 A CB 0.203 19.350 19.000 0.245 0.000 1.012 26 A HN 1.000 nan 8.150 nan 0.000 0.500 27 M N 1.298 121.108 119.600 0.349 0.000 2.538 27 M HA 0.268 4.754 4.480 0.010 0.000 0.259 27 M C 0.690 177.136 176.300 0.243 0.000 1.217 27 M CA 0.809 56.266 55.300 0.263 0.000 1.131 27 M CB 0.221 32.921 32.600 0.168 0.000 1.382 27 M HN 0.793 nan 8.290 nan 0.000 0.520 28 A N 0.768 123.742 122.820 0.257 0.000 2.556 28 A HA 0.773 5.100 4.320 0.010 0.000 0.294 28 A C -1.132 176.675 177.584 0.372 0.000 1.091 28 A CA -0.629 51.569 52.037 0.268 0.000 0.704 28 A CB 2.355 21.468 19.000 0.188 0.000 1.300 28 A HN 0.122 nan 8.150 nan 0.000 0.406 29 K N 0.843 121.448 120.400 0.341 0.000 2.498 29 K HA 0.397 4.723 4.320 0.010 0.000 0.254 29 K C -1.555 174.986 176.600 -0.100 0.000 0.933 29 K CA -0.700 55.691 56.287 0.173 0.000 0.806 29 K CB 2.027 34.641 32.500 0.191 0.000 1.301 29 K HN 0.600 nan 8.250 nan 0.000 0.432 30 K N 3.122 123.250 120.400 -0.454 0.000 2.307 30 K HA 0.256 4.583 4.320 0.010 0.000 0.263 30 K C -1.332 174.972 176.600 -0.493 0.000 0.973 30 K CA -0.385 55.536 56.287 -0.610 0.000 0.846 30 K CB 1.185 33.098 32.500 -0.979 0.000 1.100 30 K HN 0.598 nan 8.250 nan 0.000 0.438 31 D N 4.977 125.130 120.400 -0.411 0.000 2.283 31 D HA 0.349 4.995 4.640 0.010 0.000 0.248 31 D C -1.940 174.063 176.300 -0.495 0.000 1.072 31 D CA -0.934 52.753 54.000 -0.522 0.000 0.929 31 D CB 1.276 41.880 40.800 -0.327 0.000 1.182 31 D HN 0.306 nan 8.370 nan 0.000 0.433 32 P HA 0.232 nan 4.420 nan 0.000 0.332 32 P C -0.803 176.337 177.300 -0.267 0.000 1.298 32 P CA -0.574 62.293 63.100 -0.388 0.000 0.755 32 P CB 0.926 32.389 31.700 -0.395 0.000 1.465 33 E N -0.962 119.142 120.200 -0.160 0.000 2.248 33 E HA 0.477 4.833 4.350 0.010 0.000 0.272 33 E C 0.510 177.081 176.600 -0.048 0.000 1.008 33 E CA -0.449 55.896 56.400 -0.092 0.000 0.856 33 E CB 0.518 30.183 29.700 -0.059 0.000 1.120 33 E HN 0.810 nan 8.360 nan 0.000 0.397 34 G N 0.843 109.631 108.800 -0.020 0.000 2.642 34 G HA2 -0.254 3.712 3.960 0.010 0.000 0.231 34 G HA3 -0.254 3.712 3.960 0.010 0.000 0.231 34 G C -0.605 174.325 174.900 0.051 0.000 1.338 34 G CA -0.777 44.336 45.100 0.022 0.000 0.883 34 G HN 0.298 nan 8.290 nan 0.000 0.570 35 L N -0.378 120.898 121.223 0.088 0.000 2.483 35 L HA 0.786 5.132 4.340 0.010 0.000 0.275 35 L C 0.385 177.381 176.870 0.209 0.000 1.220 35 L CA 0.591 55.499 54.840 0.114 0.000 0.833 35 L CB 0.396 42.518 42.059 0.105 0.000 1.102 35 L HN 0.796 nan 8.230 nan 0.000 0.490 36 F N 0.625 120.533 119.950 -0.071 0.000 2.799 36 F HA 0.352 4.884 4.527 0.008 0.000 0.316 36 F C -1.019 174.720 175.800 -0.102 0.000 1.155 36 F CA -0.994 56.937 58.000 -0.115 0.000 0.916 36 F CB 0.918 39.835 39.000 -0.139 0.000 1.294 36 F HN 0.170 nan 8.300 nan 0.000 0.447 37 L N 3.546 124.441 121.223 -0.546 0.000 2.485 37 L HA 0.109 4.455 4.340 0.010 0.000 0.275 37 L C 0.675 177.538 176.870 -0.013 0.000 1.207 37 L CA 0.620 55.284 54.840 -0.294 0.000 0.855 37 L CB 0.685 42.522 42.059 -0.370 0.000 1.114 37 L HN 0.769 nan 8.230 nan 0.000 0.485 38 Q N 0.843 120.638 119.800 -0.010 0.000 2.442 38 Q HA 0.059 4.405 4.340 0.010 0.000 0.228 38 Q C -0.754 175.265 176.000 0.031 0.000 0.902 38 Q CA 0.448 56.274 55.803 0.039 0.000 0.933 38 Q CB 0.845 29.588 28.738 0.008 0.000 1.071 38 Q HN 0.901 nan 8.270 nan 0.000 0.562 39 D N -2.929 117.458 120.400 -0.021 0.000 2.769 39 D HA 0.085 4.731 4.640 0.010 0.000 0.309 39 D C -0.889 175.327 176.300 -0.140 0.000 1.315 39 D CA -0.710 53.253 54.000 -0.062 0.000 0.780 39 D CB -0.142 40.630 40.800 -0.047 0.000 1.312 39 D HN -0.078 nan 8.370 nan 0.000 0.437 40 N N -0.809 117.702 118.700 -0.315 0.000 2.747 40 N HA -0.147 4.599 4.740 0.010 0.000 0.249 40 N C -0.534 174.810 175.510 -0.277 0.000 1.107 40 N CA 0.656 53.490 53.050 -0.361 0.000 0.707 40 N CB -1.147 37.299 38.487 -0.069 0.000 1.054 40 N HN 0.527 nan 8.380 nan 0.000 0.555 41 I N 1.126 121.513 120.570 -0.306 0.000 2.496 41 I HA 0.167 4.343 4.170 0.010 0.000 0.285 41 I C 0.688 176.839 176.117 0.057 0.000 1.080 41 I CA 0.006 61.248 61.300 -0.097 0.000 1.404 41 I CB 1.012 38.990 38.000 -0.036 0.000 1.403 41 I HN -0.231 nan 8.210 nan 0.000 0.539 42 V N 5.271 125.187 119.914 0.003 0.000 2.851 42 V HA 0.629 4.755 4.120 0.010 0.000 0.307 42 V C -0.249 175.786 176.094 -0.098 0.000 1.129 42 V CA -0.651 61.640 62.300 -0.016 0.000 0.932 42 V CB 1.864 33.659 31.823 -0.047 0.000 1.024 42 V HN 0.860 nan 8.190 nan 0.000 0.426 43 A N 2.855 125.599 122.820 -0.126 0.000 2.350 43 A HA 0.941 5.267 4.320 0.010 0.000 0.324 43 A C -0.754 176.754 177.584 -0.126 0.000 1.118 43 A CA -0.570 51.380 52.037 -0.145 0.000 0.783 43 A CB 1.701 20.617 19.000 -0.140 0.000 1.236 43 A HN 0.854 nan 8.150 nan 0.000 0.457 44 E N 1.418 121.523 120.200 -0.159 0.000 2.267 44 E HA 0.551 4.907 4.350 0.010 0.000 0.248 44 E C -1.844 174.691 176.600 -0.109 0.000 0.899 44 E CA -0.128 56.214 56.400 -0.096 0.000 0.764 44 E CB 0.265 29.898 29.700 -0.112 0.000 1.227 44 E HN 0.418 nan 8.360 nan 0.000 0.421 45 F N 2.457 122.406 119.950 -0.001 0.000 2.385 45 F HA 0.526 5.059 4.527 0.010 0.000 0.336 45 F C 0.769 176.595 175.800 0.043 0.000 1.100 45 F CA 0.130 58.164 58.000 0.056 0.000 1.116 45 F CB 1.516 40.620 39.000 0.174 0.000 1.166 45 F HN 0.446 nan 8.300 nan 0.000 0.511 46 S N 1.966 117.783 115.700 0.196 0.000 2.596 46 S HA 0.762 5.238 4.470 0.010 0.000 0.270 46 S C -1.565 173.112 174.600 0.129 0.000 1.155 46 S CA -0.907 57.372 58.200 0.132 0.000 0.827 46 S CB 1.689 64.927 63.200 0.064 0.000 1.130 46 S HN 0.769 nan 8.310 nan 0.000 0.467 47 V N 2.055 122.028 119.914 0.099 0.000 2.569 47 V HA 0.617 4.743 4.120 0.010 0.000 0.301 47 V C -0.818 175.317 176.094 0.069 0.000 1.044 47 V CA -0.447 61.907 62.300 0.091 0.000 0.874 47 V CB 1.205 33.080 31.823 0.087 0.000 1.002 47 V HN 1.205 nan 8.190 nan 0.000 0.424 48 D N 5.231 125.674 120.400 0.072 0.000 2.398 48 D HA 0.100 4.746 4.640 0.010 0.000 0.264 48 D C 1.296 177.627 176.300 0.052 0.000 1.263 48 D CA 0.526 54.561 54.000 0.058 0.000 1.037 48 D CB 0.435 41.272 40.800 0.062 0.000 1.101 48 D HN 0.629 nan 8.370 nan 0.000 0.551 49 E N -0.380 119.846 120.200 0.044 0.000 2.097 49 E HA -0.285 4.072 4.350 0.010 0.000 0.196 49 E C 1.729 178.353 176.600 0.041 0.000 1.000 49 E CA 2.539 58.961 56.400 0.037 0.000 0.804 49 E CB -1.633 28.085 29.700 0.032 0.000 0.740 49 E HN 0.680 nan 8.360 nan 0.000 0.454 50 T N -2.882 111.703 114.554 0.052 0.000 2.904 50 T HA 0.224 4.580 4.350 0.010 0.000 0.267 50 T C 1.692 176.432 174.700 0.066 0.000 1.059 50 T CA 1.468 63.602 62.100 0.057 0.000 1.137 50 T CB -0.122 68.785 68.868 0.065 0.000 0.879 50 T HN 0.531 nan 8.240 nan 0.000 0.467 51 G N -0.012 108.834 108.800 0.076 0.000 2.205 51 G HA2 -0.169 3.797 3.960 0.010 0.000 0.180 51 G HA3 -0.169 3.797 3.960 0.010 0.000 0.180 51 G C -0.053 174.925 174.900 0.129 0.000 1.004 51 G CA -0.354 44.801 45.100 0.091 0.000 0.670 51 G HN 0.509 nan 8.290 nan 0.000 0.496 52 Q N 0.773 120.651 119.800 0.130 0.000 2.244 52 Q HA 0.246 4.592 4.340 0.010 0.000 0.276 52 Q C 0.569 176.665 176.000 0.160 0.000 1.122 52 Q CA 0.427 56.327 55.803 0.160 0.000 0.920 52 Q CB 0.437 29.260 28.738 0.142 0.000 1.186 52 Q HN 0.654 nan 8.270 nan 0.000 0.393 53 M N 3.109 122.816 119.600 0.178 0.000 2.180 53 M HA 0.179 4.665 4.480 0.010 0.000 0.358 53 M C -0.547 175.916 176.300 0.272 0.000 1.233 53 M CA 0.080 55.458 55.300 0.130 0.000 1.114 53 M CB 0.655 33.223 32.600 -0.054 0.000 1.594 53 M HN 0.570 nan 8.290 nan 0.000 0.467 54 S N 3.763 119.608 115.700 0.242 0.000 2.661 54 S HA 1.022 5.498 4.470 0.010 0.000 0.285 54 S C -1.140 173.524 174.600 0.107 0.000 1.138 54 S CA -0.640 57.738 58.200 0.296 0.000 0.855 54 S CB 1.947 65.224 63.200 0.128 0.000 1.136 54 S HN 1.053 nan 8.310 nan 0.000 0.484 55 A N 0.694 123.493 122.820 -0.035 0.000 2.609 55 A HA 0.910 5.236 4.320 0.010 0.000 0.291 55 A C -0.270 177.115 177.584 -0.333 0.000 1.096 55 A CA -0.400 51.395 52.037 -0.403 0.000 0.684 55 A CB 1.141 19.413 19.000 -1.212 0.000 1.282 55 A HN 1.712 nan 8.150 nan 0.000 0.412 56 T N -1.501 112.861 114.554 -0.320 0.000 2.932 56 T HA 0.865 5.221 4.350 0.010 0.000 0.289 56 T C -0.337 174.215 174.700 -0.246 0.000 1.039 56 T CA -0.127 61.821 62.100 -0.253 0.000 1.024 56 T CB 1.810 70.575 68.868 -0.171 0.000 1.090 56 T HN 2.200 nan 8.240 nan 0.000 0.496 57 A N 1.577 124.275 122.820 -0.202 0.000 2.402 57 A HA 0.746 5.072 4.320 0.010 0.000 0.291 57 A C -0.724 176.766 177.584 -0.155 0.000 1.051 57 A CA -0.931 50.998 52.037 -0.180 0.000 0.716 57 A CB 1.475 20.363 19.000 -0.187 0.000 1.223 57 A HN 0.941 nan 8.150 nan 0.000 0.425 58 K N 1.872 122.191 120.400 -0.134 0.000 2.397 58 K HA 0.777 5.103 4.320 0.010 0.000 0.253 58 K C -0.094 176.444 176.600 -0.104 0.000 0.932 58 K CA 0.383 56.606 56.287 -0.107 0.000 0.795 58 K CB 1.787 34.242 32.500 -0.075 0.000 1.159 58 K HN 1.410 nan 8.250 nan 0.000 0.424 59 G N 2.088 110.824 108.800 -0.108 0.000 2.495 59 G HA2 0.357 4.323 3.960 0.010 0.000 0.294 59 G HA3 0.357 4.323 3.960 0.010 0.000 0.294 59 G C -1.770 173.090 174.900 -0.068 0.000 1.397 59 G CA -0.922 44.120 45.100 -0.096 0.000 0.790 59 G HN 0.530 nan 8.290 nan 0.000 0.486 60 R N -0.432 120.044 120.500 -0.041 0.000 2.532 60 R HA 0.759 5.105 4.340 0.010 0.000 0.295 60 R C -0.893 175.381 176.300 -0.043 0.000 0.968 60 R CA -0.396 55.707 56.100 0.005 0.000 0.916 60 R CB 1.830 32.156 30.300 0.043 0.000 1.124 60 R HN 0.409 nan 8.270 nan 0.000 0.463 61 V N 2.361 122.259 119.914 -0.025 0.000 3.102 61 V HA 0.589 4.715 4.120 0.010 0.000 0.312 61 V C -0.846 175.256 176.094 0.014 0.000 1.135 61 V CA -1.128 61.155 62.300 -0.029 0.000 1.022 61 V CB 2.042 33.826 31.823 -0.064 0.000 1.056 61 V HN 0.724 nan 8.190 nan 0.000 0.436 62 R N 1.354 121.869 120.500 0.024 0.000 2.513 62 R HA 0.763 5.109 4.340 0.010 0.000 0.301 62 R C -1.922 174.428 176.300 0.083 0.000 0.968 62 R CA -0.412 55.725 56.100 0.061 0.000 0.872 62 R CB 1.203 31.523 30.300 0.032 0.000 1.177 62 R HN 0.678 nan 8.270 nan 0.000 0.444 63 L N 6.694 128.002 121.223 0.143 0.000 2.318 63 L HA 0.478 4.824 4.340 0.010 0.000 0.277 63 L C 0.098 177.096 176.870 0.213 0.000 1.008 63 L CA -0.561 54.357 54.840 0.129 0.000 0.846 63 L CB 1.373 43.464 42.059 0.053 0.000 1.220 63 L HN 0.738 nan 8.230 nan 0.000 0.423 64 L N 1.878 123.186 121.223 0.143 0.000 4.950 64 L HA -0.344 4.002 4.340 0.010 0.000 0.413 64 L C 1.044 177.986 176.870 0.121 0.000 1.020 64 L CA 0.636 55.560 54.840 0.140 0.000 1.239 64 L CB -1.676 40.497 42.059 0.189 0.000 2.004 64 L HN 1.097 nan 8.230 nan 0.000 0.658 65 N N -1.735 117.028 118.700 0.105 0.000 2.713 65 N HA -0.278 4.469 4.740 0.010 0.000 0.251 65 N C 0.440 175.962 175.510 0.022 0.000 1.117 65 N CA 1.768 54.850 53.050 0.055 0.000 0.770 65 N CB -1.288 37.213 38.487 0.025 0.000 1.137 65 N HN 0.701 nan 8.380 nan 0.000 0.566 66 N N -0.790 117.953 118.700 0.070 0.000 2.432 66 N HA 0.136 4.882 4.740 0.010 0.000 0.174 66 N C -0.402 174.846 175.510 -0.437 0.000 1.037 66 N CA 0.891 53.832 53.050 -0.182 0.000 0.892 66 N CB 0.074 38.498 38.487 -0.105 0.000 1.049 66 N HN 0.399 nan 8.380 nan 0.000 0.442 67 W N 0.454 121.766 121.300 0.020 0.000 2.936 67 W HA 0.469 5.132 4.660 0.004 0.000 0.338 67 W C -1.115 175.421 176.519 0.029 0.000 1.121 67 W CA -0.715 56.649 57.345 0.032 0.000 1.209 67 W CB 0.961 30.443 29.460 0.037 0.000 1.420 67 W HN -0.267 nan 8.180 nan 0.000 0.516 68 D N 2.174 122.739 120.400 0.276 0.000 2.440 68 D HA 0.397 5.043 4.640 0.010 0.000 0.252 68 D C -1.023 175.463 176.300 0.310 0.000 1.180 68 D CA -0.211 53.911 54.000 0.202 0.000 0.894 68 D CB 1.661 42.515 40.800 0.091 0.000 1.111 68 D HN 0.259 nan 8.370 nan 0.000 0.544 69 V N -0.371 119.682 119.914 0.232 0.000 2.769 69 V HA 0.597 4.724 4.120 0.010 0.000 0.312 69 V C -0.293 175.883 176.094 0.137 0.000 1.061 69 V CA -0.787 61.628 62.300 0.191 0.000 0.931 69 V CB 1.866 33.766 31.823 0.127 0.000 1.010 69 V HN 0.497 nan 8.190 nan 0.000 0.433 70 c N 5.000 123.659 118.600 0.098 0.000 2.256 70 c HA 0.801 5.377 4.570 0.010 0.000 0.333 70 c C 1.126 175.208 174.090 -0.014 0.000 1.183 70 c CA 0.064 56.419 56.329 0.043 0.000 1.692 70 c CB -0.775 41.747 42.510 0.019 0.000 2.274 70 c HN 1.214 nan 8.230 nan 0.000 0.509 71 A N 3.250 126.018 122.820 -0.088 0.000 2.332 71 A HA 0.613 4.939 4.320 0.010 0.000 0.258 71 A C -0.132 177.378 177.584 -0.123 0.000 1.087 71 A CA 0.086 52.017 52.037 -0.177 0.000 0.802 71 A CB 0.353 19.088 19.000 -0.442 0.000 1.042 71 A HN 0.816 nan 8.150 nan 0.000 0.489 72 D N 0.776 121.137 120.400 -0.064 0.000 2.764 72 D HA 0.491 5.137 4.640 0.010 0.000 0.227 72 D C -1.031 175.290 176.300 0.034 0.000 1.347 72 D CA -0.017 53.970 54.000 -0.022 0.000 0.953 72 D CB 1.246 42.053 40.800 0.012 0.000 1.476 72 D HN 0.528 nan 8.370 nan 0.000 0.585 73 M N 0.866 120.439 119.600 -0.045 0.000 2.755 73 M HA 0.651 5.137 4.480 0.010 0.000 0.298 73 M C -0.862 175.291 176.300 -0.245 0.000 1.251 73 M CA -1.097 54.159 55.300 -0.072 0.000 0.817 73 M CB 2.842 35.430 32.600 -0.019 0.000 1.760 73 M HN -0.028 nan 8.290 nan 0.000 0.473 74 V N 0.362 119.972 119.914 -0.507 0.000 2.711 74 V HA 0.753 4.880 4.120 0.010 0.000 0.304 74 V C -0.378 175.134 176.094 -0.969 0.000 1.097 74 V CA -0.706 61.179 62.300 -0.691 0.000 0.906 74 V CB 1.908 33.283 31.823 -0.747 0.000 1.015 74 V HN 0.990 nan 8.190 nan 0.000 0.427 75 G N 1.638 110.052 108.800 -0.644 0.000 2.498 75 G HA2 0.788 4.754 3.960 0.010 0.000 0.312 75 G HA3 0.788 4.754 3.960 0.010 0.000 0.312 75 G C -0.534 174.056 174.900 -0.517 0.000 1.230 75 G CA -0.406 44.320 45.100 -0.623 0.000 0.968 75 G HN 0.860 nan 8.290 nan 0.000 0.481 76 T N -1.304 112.986 114.554 -0.441 0.000 2.949 76 T HA 0.582 4.938 4.350 0.010 0.000 0.300 76 T C -1.155 173.430 174.700 -0.192 0.000 0.988 76 T CA -0.675 61.334 62.100 -0.151 0.000 0.993 76 T CB 0.713 69.646 68.868 0.108 0.000 0.984 76 T HN 0.227 nan 8.240 nan 0.000 0.442 77 F N 2.334 122.311 119.950 0.044 0.000 2.390 77 F HA 0.442 4.975 4.527 0.011 0.000 0.361 77 F C 1.372 177.331 175.800 0.265 0.000 1.124 77 F CA -0.649 57.417 58.000 0.110 0.000 1.149 77 F CB 0.900 39.779 39.000 -0.202 0.000 1.160 77 F HN 0.521 nan 8.300 nan 0.000 0.501 78 T N 2.638 117.443 114.554 0.418 0.000 2.868 78 T HA 0.170 4.526 4.350 0.010 0.000 0.292 78 T C -0.068 174.927 174.700 0.490 0.000 1.028 78 T CA -0.353 61.968 62.100 0.369 0.000 1.059 78 T CB 0.653 69.667 68.868 0.243 0.000 0.991 78 T HN 0.413 nan 8.240 nan 0.000 0.531 79 D N 0.359 120.956 120.400 0.329 0.000 2.529 79 D HA 0.687 5.334 4.640 0.010 0.000 0.273 79 D C 0.486 176.801 176.300 0.024 0.000 1.197 79 D CA -0.156 53.949 54.000 0.174 0.000 1.070 79 D CB 1.123 42.020 40.800 0.161 0.000 1.134 79 D HN 0.690 nan 8.370 nan 0.000 0.590 80 T N -4.000 110.485 114.554 -0.114 0.000 2.693 80 T HA 0.224 4.580 4.350 0.010 0.000 0.304 80 T C 0.111 174.746 174.700 -0.107 0.000 1.471 80 T CA -0.732 61.319 62.100 -0.082 0.000 0.993 80 T CB 0.729 69.546 68.868 -0.084 0.000 1.554 80 T HN 0.405 nan 8.240 nan 0.000 0.496 81 E N -0.073 120.080 120.200 -0.078 0.000 2.418 81 E HA 0.008 4.364 4.350 0.010 0.000 0.197 81 E C -0.121 176.416 176.600 -0.106 0.000 1.026 81 E CA 0.207 56.564 56.400 -0.071 0.000 0.862 81 E CB 0.001 29.673 29.700 -0.047 0.000 0.799 81 E HN 0.538 nan 8.360 nan 0.000 0.518 82 D N 1.695 121.995 120.400 -0.167 0.000 2.280 82 D HA 0.100 4.747 4.640 0.010 0.000 0.236 82 D C -1.586 174.554 176.300 -0.267 0.000 1.082 82 D CA -2.731 51.142 54.000 -0.211 0.000 0.834 82 D CB 1.841 42.464 40.800 -0.294 0.000 1.100 82 D HN -0.158 nan 8.370 nan 0.000 0.486 83 P HA -0.023 nan 4.420 nan 0.000 0.226 83 P C 0.654 177.915 177.300 -0.065 0.000 1.153 83 P CA 0.398 63.450 63.100 -0.079 0.000 0.777 83 P CB 0.376 32.120 31.700 0.074 0.000 0.794 84 A N -0.661 122.054 122.820 -0.175 0.000 2.275 84 A HA 0.107 4.434 4.320 0.010 0.000 0.212 84 A C 0.938 178.318 177.584 -0.341 0.000 1.201 84 A CA 0.353 52.240 52.037 -0.249 0.000 0.843 84 A CB -0.346 18.522 19.000 -0.220 0.000 0.873 84 A HN 0.123 nan 8.150 nan 0.000 0.492 85 K N -0.544 119.547 120.400 -0.514 0.000 2.345 85 K HA 0.662 4.988 4.320 0.010 0.000 0.255 85 K C -1.679 174.658 176.600 -0.438 0.000 0.934 85 K CA -0.270 55.791 56.287 -0.377 0.000 0.801 85 K CB 1.666 33.849 32.500 -0.528 0.000 1.137 85 K HN 0.208 nan 8.250 nan 0.000 0.424 86 F N 0.788 120.941 119.950 0.339 0.000 2.629 86 F HA 0.426 4.959 4.527 0.010 0.000 0.316 86 F C -0.001 176.029 175.800 0.383 0.000 1.081 86 F CA -1.158 57.064 58.000 0.369 0.000 0.954 86 F CB 1.527 40.825 39.000 0.496 0.000 1.337 86 F HN 0.002 nan 8.300 nan 0.000 0.474 87 K N 2.348 123.046 120.400 0.496 0.000 2.185 87 K HA 0.466 4.793 4.320 0.010 0.000 0.269 87 K C -1.012 175.771 176.600 0.306 0.000 0.987 87 K CA -0.414 56.081 56.287 0.347 0.000 0.865 87 K CB 2.062 34.708 32.500 0.244 0.000 1.090 87 K HN 0.709 nan 8.250 nan 0.000 0.450 88 M N 3.475 123.199 119.600 0.206 0.000 2.078 88 M HA 0.226 4.713 4.480 0.010 0.000 0.320 88 M C -0.905 175.435 176.300 0.067 0.000 0.969 88 M CA -0.501 54.770 55.300 -0.049 0.000 0.929 88 M CB 0.813 33.281 32.600 -0.220 0.000 1.504 88 M HN 0.289 nan 8.290 nan 0.000 0.419 89 K N 5.143 125.569 120.400 0.043 0.000 2.297 89 K HA 0.330 4.656 4.320 0.010 0.000 0.286 89 K C -1.381 175.300 176.600 0.136 0.000 1.053 89 K CA -0.140 56.240 56.287 0.155 0.000 0.940 89 K CB 0.827 33.470 32.500 0.238 0.000 1.019 89 K HN 0.606 nan 8.250 nan 0.000 0.475 90 Y N 0.752 121.081 120.300 0.049 0.000 2.581 90 Y HA 0.716 5.271 4.550 0.008 0.000 0.345 90 Y C -1.217 174.777 175.900 0.156 0.000 1.036 90 Y CA -1.463 56.546 58.100 -0.151 0.000 1.042 90 Y CB 0.978 39.330 38.460 -0.179 0.000 1.289 90 Y HN 0.727 nan 8.280 nan 0.000 0.471 91 W N 0.555 121.868 121.300 0.022 0.000 2.961 91 W HA 0.884 5.549 4.660 0.008 0.000 0.368 91 W C -0.936 175.643 176.519 0.100 0.000 1.213 91 W CA -1.728 55.563 57.345 -0.090 0.000 1.173 91 W CB 0.820 30.196 29.460 -0.140 0.000 1.487 91 W HN 0.856 nan 8.180 nan 0.000 0.585 92 G N -0.344 108.587 108.800 0.219 0.000 2.488 92 G HA2 0.550 4.516 3.960 0.010 0.000 0.318 92 G HA3 0.550 4.516 3.960 0.010 0.000 0.318 92 G C -0.273 174.809 174.900 0.303 0.000 1.188 92 G CA -0.318 44.974 45.100 0.320 0.000 0.944 92 G HN 1.375 nan 8.290 nan 0.000 0.495 93 V N -3.760 116.299 119.914 0.243 0.000 3.245 93 V HA 0.517 4.643 4.120 0.010 0.000 0.246 93 V C 1.515 177.685 176.094 0.127 0.000 1.487 93 V CA 1.114 63.530 62.300 0.194 0.000 1.154 93 V CB -0.570 31.364 31.823 0.185 0.000 0.971 93 V HN 0.936 nan 8.190 nan 0.000 0.443 94 A N 0.812 123.710 122.820 0.131 0.000 3.267 94 A HA 0.366 4.692 4.320 0.010 0.000 0.157 94 A C 2.072 179.715 177.584 0.098 0.000 1.939 94 A CA 1.136 53.230 52.037 0.095 0.000 1.087 94 A CB -0.864 18.183 19.000 0.078 0.000 1.824 94 A HN 0.279 nan 8.150 nan 0.000 0.821 95 S N -1.487 114.269 115.700 0.093 0.000 2.392 95 S HA -0.150 4.326 4.470 0.010 0.000 0.232 95 S C 0.573 175.259 174.600 0.143 0.000 1.041 95 S CA 1.081 59.334 58.200 0.087 0.000 1.026 95 S CB -0.541 62.702 63.200 0.072 0.000 0.845 95 S HN 0.374 nan 8.310 nan 0.000 0.465 96 F N 1.573 121.524 119.950 0.002 0.000 2.506 96 F HA 0.206 4.737 4.527 0.006 0.000 0.371 96 F C 0.716 176.532 175.800 0.027 0.000 1.078 96 F CA -0.312 57.694 58.000 0.010 0.000 1.195 96 F CB 0.497 39.507 39.000 0.017 0.000 1.099 96 F HN 0.052 nan 8.300 nan 0.000 0.548 97 L N 4.405 125.391 121.223 -0.396 0.000 2.590 97 L HA 0.149 4.495 4.340 0.010 0.000 0.227 97 L C 0.820 177.388 176.870 -0.502 0.000 1.099 97 L CA -0.089 54.542 54.840 -0.348 0.000 0.872 97 L CB -0.307 41.639 42.059 -0.189 0.000 1.088 97 L HN 0.611 nan 8.230 nan 0.000 0.479 98 Q N 2.078 121.305 119.800 -0.955 0.000 2.454 98 Q HA 0.182 4.529 4.340 0.010 0.000 0.247 98 Q C -0.728 175.018 176.000 -0.423 0.000 1.028 98 Q CA 0.341 55.766 55.803 -0.631 0.000 0.910 98 Q CB 0.862 29.263 28.738 -0.562 0.000 1.276 98 Q HN 0.154 nan 8.270 nan 0.000 0.489 99 K N 0.757 120.978 120.400 -0.298 0.000 2.385 99 K HA 0.779 5.105 4.320 0.010 0.000 0.248 99 K C -0.906 175.430 176.600 -0.441 0.000 0.955 99 K CA -0.801 55.304 56.287 -0.303 0.000 0.816 99 K CB 2.203 34.601 32.500 -0.170 0.000 1.250 99 K HN 0.800 nan 8.250 nan 0.000 0.434 100 G N 0.841 109.190 108.800 -0.753 0.000 2.660 100 G HA2 0.342 4.308 3.960 0.010 0.000 0.290 100 G HA3 0.342 4.308 3.960 0.010 0.000 0.290 100 G C -1.720 173.077 174.900 -0.172 0.000 1.432 100 G CA -0.702 44.092 45.100 -0.510 0.000 0.807 100 G HN 0.483 nan 8.290 nan 0.000 0.485 101 N N 1.512 120.284 118.700 0.118 0.000 2.491 101 N HA 0.414 5.160 4.740 0.010 0.000 0.274 101 N C -1.720 173.951 175.510 0.269 0.000 1.023 101 N CA -0.522 52.649 53.050 0.203 0.000 0.902 101 N CB 2.367 40.926 38.487 0.121 0.000 1.267 101 N HN 0.403 nan 8.380 nan 0.000 0.503 102 D N 0.410 121.008 120.400 0.330 0.000 2.481 102 D HA 0.232 4.878 4.640 0.010 0.000 0.244 102 D C -0.591 175.835 176.300 0.210 0.000 1.057 102 D CA -0.298 53.860 54.000 0.264 0.000 0.848 102 D CB 2.021 43.033 40.800 0.353 0.000 1.388 102 D HN 0.211 nan 8.370 nan 0.000 0.475 103 D N 0.589 121.045 120.400 0.094 0.000 2.458 103 D HA 0.049 4.695 4.640 0.010 0.000 0.243 103 D C -0.268 176.102 176.300 0.116 0.000 1.146 103 D CA 0.626 54.681 54.000 0.092 0.000 0.877 103 D CB 0.351 41.064 40.800 -0.145 0.000 1.176 103 D HN 0.282 nan 8.370 nan 0.000 0.461 104 H N 2.166 121.428 119.070 0.319 0.000 2.708 104 H HA 0.333 4.895 4.556 0.010 0.000 0.320 104 H C -1.253 174.453 175.328 0.631 0.000 0.991 104 H CA -0.728 55.565 56.048 0.409 0.000 1.243 104 H CB 0.426 30.569 29.762 0.634 0.000 1.446 104 H HN 0.229 nan 8.280 nan 0.000 0.502 105 W N 6.339 127.574 121.300 -0.108 0.000 2.600 105 W HA 0.335 5.003 4.660 0.013 0.000 0.325 105 W C -1.055 175.324 176.519 -0.233 0.000 1.034 105 W CA -1.223 56.082 57.345 -0.066 0.000 1.226 105 W CB 0.948 30.437 29.460 0.048 0.000 1.379 105 W HN 0.424 nan 8.180 nan 0.000 0.466 106 I N 4.500 124.987 120.570 -0.139 0.000 2.352 106 I HA 0.059 4.235 4.170 0.010 0.000 0.290 106 I C 0.790 176.821 176.117 -0.143 0.000 1.036 106 I CA -0.311 60.806 61.300 -0.304 0.000 1.336 106 I CB 0.580 38.129 38.000 -0.751 0.000 1.407 106 I HN 0.224 nan 8.210 nan 0.000 0.497 107 V N 4.461 124.344 119.914 -0.052 0.000 2.500 107 V HA 0.082 4.208 4.120 0.010 0.000 0.243 107 V C 0.494 176.574 176.094 -0.023 0.000 1.039 107 V CA 1.252 63.536 62.300 -0.027 0.000 1.053 107 V CB -0.216 31.590 31.823 -0.028 0.000 0.695 107 V HN 0.792 nan 8.190 nan 0.000 0.463 108 D N -2.254 118.150 120.400 0.006 0.000 2.663 108 D HA 0.549 5.195 4.640 0.010 0.000 0.233 108 D C -0.902 175.388 176.300 -0.018 0.000 1.240 108 D CA 0.136 54.169 54.000 0.056 0.000 0.774 108 D CB 2.474 43.375 40.800 0.168 0.000 1.443 108 D HN 0.080 nan 8.370 nan 0.000 0.441 109 T N -0.052 114.357 114.554 -0.243 0.000 2.722 109 T HA 0.432 4.789 4.350 0.010 0.000 0.314 109 T C -1.719 172.596 174.700 -0.642 0.000 1.675 109 T CA -0.325 61.298 62.100 -0.795 0.000 1.003 109 T CB 0.989 69.574 68.868 -0.472 0.000 1.602 109 T HN 0.471 nan 8.240 nan 0.000 0.496 110 D N -0.215 119.814 120.400 -0.618 0.000 2.602 110 D HA 0.182 4.828 4.640 0.010 0.000 0.265 110 D C 0.612 176.988 176.300 0.127 0.000 1.454 110 D CA -0.094 53.831 54.000 -0.125 0.000 0.795 110 D CB -0.630 40.207 40.800 0.061 0.000 1.140 110 D HN 0.658 nan 8.370 nan 0.000 0.486 111 Y N 0.222 120.622 120.300 0.167 0.000 3.651 111 Y HA -0.398 4.159 4.550 0.011 0.000 0.418 111 Y C 1.132 177.049 175.900 0.027 0.000 1.085 111 Y CA 1.906 60.143 58.100 0.229 0.000 2.515 111 Y CB -1.582 36.961 38.460 0.138 0.000 0.884 111 Y HN 0.226 nan 8.280 nan 0.000 0.517 112 D N -1.505 118.988 120.400 0.156 0.000 2.324 112 D HA 0.064 4.710 4.640 0.010 0.000 0.212 112 D C 1.734 178.033 176.300 -0.000 0.000 0.984 112 D CA 1.450 55.463 54.000 0.022 0.000 0.885 112 D CB -0.122 40.712 40.800 0.058 0.000 0.996 112 D HN 0.475 nan 8.370 nan 0.000 0.505 113 T N -0.667 113.964 114.554 0.129 0.000 3.234 113 T HA 0.123 4.479 4.350 0.010 0.000 0.235 113 T C 0.253 175.195 174.700 0.404 0.000 0.971 113 T CA 0.159 62.390 62.100 0.218 0.000 1.292 113 T CB 0.318 69.369 68.868 0.304 0.000 0.994 113 T HN 0.206 nan 8.240 nan 0.000 0.412 114 Y N -0.060 120.467 120.300 0.379 0.000 2.698 114 Y HA 0.832 5.388 4.550 0.010 0.000 0.332 114 Y C -1.266 174.774 175.900 0.233 0.000 1.119 114 Y CA -1.804 56.540 58.100 0.406 0.000 1.109 114 Y CB 1.171 39.744 38.460 0.188 0.000 1.308 114 Y HN 0.227 nan 8.280 nan 0.000 0.499 115 A N 0.625 123.490 122.820 0.074 0.000 2.582 115 A HA 0.600 4.926 4.320 0.010 0.000 0.297 115 A C -2.364 175.310 177.584 0.150 0.000 1.059 115 A CA -0.638 51.283 52.037 -0.193 0.000 0.705 115 A CB 1.173 19.736 19.000 -0.729 0.000 1.279 115 A HN 0.837 nan 8.150 nan 0.000 0.404 116 V N 3.444 123.441 119.914 0.139 0.000 2.357 116 V HA 0.516 4.642 4.120 0.010 0.000 0.284 116 V C 0.059 176.186 176.094 0.054 0.000 1.018 116 V CA -0.488 61.872 62.300 0.100 0.000 0.841 116 V CB 1.397 33.277 31.823 0.095 0.000 0.991 116 V HN 0.909 nan 8.190 nan 0.000 0.437 117 Q N 4.106 123.935 119.800 0.048 0.000 2.215 117 Q HA 0.496 4.842 4.340 0.010 0.000 0.256 117 Q C -1.989 174.024 176.000 0.021 0.000 0.972 117 Q CA -0.539 55.278 55.803 0.023 0.000 0.889 117 Q CB 2.471 31.315 28.738 0.177 0.000 1.281 117 Q HN 0.728 nan 8.270 nan 0.000 0.456 118 Y N 0.027 120.178 120.300 -0.247 0.000 2.552 118 Y HA 0.461 5.018 4.550 0.012 0.000 0.337 118 Y C -1.782 173.793 175.900 -0.542 0.000 1.094 118 Y CA -0.486 57.414 58.100 -0.333 0.000 1.028 118 Y CB 1.989 40.343 38.460 -0.176 0.000 1.321 118 Y HN 0.561 nan 8.280 nan 0.000 0.456 119 S N 5.038 119.841 115.700 -1.494 0.000 2.689 119 S HA 0.425 4.902 4.470 0.010 0.000 0.274 119 S C -1.639 172.204 174.600 -1.261 0.000 1.176 119 S CA -0.511 56.905 58.200 -1.307 0.000 1.014 119 S CB 0.335 62.735 63.200 -1.333 0.000 1.071 119 S HN 0.946 nan 8.310 nan 0.000 0.478 120 c N 5.056 123.081 118.600 -0.959 0.000 2.388 120 c HA 0.630 5.206 4.570 0.010 0.000 0.362 120 c C 1.400 175.304 174.090 -0.310 0.000 1.266 120 c CA -0.304 55.703 56.329 -0.536 0.000 2.028 120 c CB 0.028 42.350 42.510 -0.313 0.000 2.440 120 c HN 1.123 nan 8.230 nan 0.000 0.547 121 R N 1.804 122.192 120.500 -0.187 0.000 2.394 121 R HA 0.359 4.705 4.340 0.010 0.000 0.220 121 R C -1.031 175.239 176.300 -0.050 0.000 0.887 121 R CA -0.131 55.923 56.100 -0.077 0.000 1.034 121 R CB 0.464 30.751 30.300 -0.022 0.000 1.179 121 R HN 0.483 nan 8.270 nan 0.000 0.561 122 L N 1.054 122.238 121.223 -0.065 0.000 2.505 122 L HA 0.428 4.774 4.340 0.010 0.000 0.266 122 L C -1.587 175.260 176.870 -0.037 0.000 0.954 122 L CA -0.477 54.339 54.840 -0.039 0.000 0.852 122 L CB 2.049 44.087 42.059 -0.033 0.000 1.282 122 L HN -0.106 nan 8.230 nan 0.000 0.403 123 L N 4.612 125.821 121.223 -0.024 0.000 2.295 123 L HA 0.495 4.841 4.340 0.010 0.000 0.285 123 L C 0.149 177.010 176.870 -0.015 0.000 1.035 123 L CA -0.731 54.098 54.840 -0.020 0.000 0.806 123 L CB 1.447 43.497 42.059 -0.015 0.000 1.214 123 L HN 0.646 nan 8.230 nan 0.000 0.426 124 N N 2.129 120.821 118.700 -0.014 0.000 2.399 124 N HA 0.137 4.883 4.740 0.010 0.000 0.250 124 N C 1.203 176.707 175.510 -0.011 0.000 1.272 124 N CA -0.271 52.772 53.050 -0.011 0.000 0.928 124 N CB 1.205 39.686 38.487 -0.010 0.000 1.158 124 N HN 0.544 nan 8.380 nan 0.000 0.463 125 L N 0.307 121.525 121.223 -0.009 0.000 2.042 125 L HA -0.235 4.111 4.340 0.010 0.000 0.210 125 L C 1.643 178.506 176.870 -0.011 0.000 1.076 125 L CA 1.471 56.306 54.840 -0.009 0.000 0.749 125 L CB -0.588 41.467 42.059 -0.007 0.000 0.893 125 L HN 0.606 nan 8.230 nan 0.000 0.432 126 D N -0.668 119.725 120.400 -0.012 0.000 2.378 126 D HA -0.046 4.600 4.640 0.010 0.000 0.222 126 D C 1.487 177.774 176.300 -0.022 0.000 0.980 126 D CA 1.054 55.046 54.000 -0.014 0.000 0.907 126 D CB 0.077 40.870 40.800 -0.011 0.000 0.899 126 D HN 0.411 nan 8.370 nan 0.000 0.527 127 G N -0.535 108.250 108.800 -0.025 0.000 2.259 127 G HA2 -0.255 3.711 3.960 0.010 0.000 0.217 127 G HA3 -0.255 3.711 3.960 0.010 0.000 0.217 127 G C 0.600 175.471 174.900 -0.050 0.000 1.001 127 G CA 0.274 45.350 45.100 -0.039 0.000 0.627 127 G HN 0.731 nan 8.290 nan 0.000 0.501 128 T N -1.232 113.303 114.554 -0.031 0.000 2.748 128 T HA 0.431 4.787 4.350 0.010 0.000 0.304 128 T C 0.896 175.598 174.700 0.003 0.000 1.041 128 T CA 0.201 62.294 62.100 -0.012 0.000 1.033 128 T CB 1.607 70.484 68.868 0.015 0.000 0.995 128 T HN 1.034 nan 8.240 nan 0.000 0.536 129 c N 0.882 119.508 118.600 0.043 0.000 2.452 129 c HA 0.693 5.269 4.570 0.010 0.000 0.379 129 c C 1.561 175.651 174.090 -0.000 0.000 1.275 129 c CA 0.102 56.449 56.329 0.030 0.000 2.056 129 c CB -0.732 41.834 42.510 0.093 0.000 2.506 129 c HN 1.030 nan 8.230 nan 0.000 0.560 130 A N 3.040 125.845 122.820 -0.026 0.000 1.942 130 A HA 0.248 4.575 4.320 0.010 0.000 0.209 130 A C 0.329 177.880 177.584 -0.055 0.000 1.214 130 A CA 0.745 52.762 52.037 -0.033 0.000 0.686 130 A CB -0.075 18.909 19.000 -0.028 0.000 0.871 130 A HN 0.818 nan 8.150 nan 0.000 0.460 131 D N -0.283 120.073 120.400 -0.075 0.000 2.620 131 D HA 0.515 5.161 4.640 0.010 0.000 0.252 131 D C -0.820 175.383 176.300 -0.162 0.000 1.207 131 D CA 0.196 54.134 54.000 -0.103 0.000 0.884 131 D CB 1.489 42.244 40.800 -0.074 0.000 1.262 131 D HN 0.255 nan 8.370 nan 0.000 0.552 132 S N 2.204 117.772 115.700 -0.219 0.000 2.569 132 S HA 0.810 5.287 4.470 0.010 0.000 0.280 132 S C -1.045 173.330 174.600 -0.375 0.000 1.111 132 S CA -0.865 57.111 58.200 -0.374 0.000 0.887 132 S CB 1.279 64.234 63.200 -0.408 0.000 1.095 132 S HN 0.430 nan 8.310 nan 0.000 0.476 133 Y N -0.703 119.237 120.300 -0.599 0.000 2.602 133 Y HA 0.888 5.445 4.550 0.011 0.000 0.342 133 Y C -0.471 175.056 175.900 -0.622 0.000 1.029 133 Y CA -0.821 56.879 58.100 -0.665 0.000 1.080 133 Y CB 1.569 39.549 38.460 -0.801 0.000 1.284 133 Y HN 0.971 nan 8.280 nan 0.000 0.485 134 S N 1.578 116.986 115.700 -0.487 0.000 2.548 134 S HA 0.662 5.138 4.470 0.010 0.000 0.278 134 S C -2.372 172.059 174.600 -0.282 0.000 1.150 134 S CA -0.601 57.392 58.200 -0.344 0.000 0.907 134 S CB 0.501 63.623 63.200 -0.131 0.000 1.108 134 S HN 0.549 nan 8.310 nan 0.000 0.459 135 F N 2.784 122.718 119.950 -0.027 0.000 2.467 135 F HA 0.524 5.057 4.527 0.010 0.000 0.336 135 F C 0.122 175.748 175.800 -0.291 0.000 1.123 135 F CA -0.863 57.000 58.000 -0.227 0.000 0.964 135 F CB 2.074 40.620 39.000 -0.757 0.000 1.136 135 F HN 0.370 nan 8.300 nan 0.000 0.447 136 V N 5.491 125.469 119.914 0.107 0.000 2.372 136 V HA 0.160 4.287 4.120 0.010 0.000 0.261 136 V C -0.367 175.787 176.094 0.100 0.000 1.055 136 V CA -0.293 62.041 62.300 0.056 0.000 0.930 136 V CB -0.346 31.501 31.823 0.040 0.000 1.031 136 V HN 0.382 nan 8.190 nan 0.000 0.479 137 F N 3.268 123.353 119.950 0.225 0.000 2.385 137 F HA 0.591 5.125 4.527 0.011 0.000 0.336 137 F C 0.636 176.683 175.800 0.412 0.000 1.100 137 F CA -0.268 57.881 58.000 0.248 0.000 1.116 137 F CB 1.869 40.838 39.000 -0.052 0.000 1.166 137 F HN 0.397 nan 8.300 nan 0.000 0.511 138 S N 2.645 118.800 115.700 0.758 0.000 2.536 138 S HA 0.455 4.931 4.470 0.010 0.000 0.287 138 S C 0.823 175.718 174.600 0.492 0.000 1.101 138 S CA -0.776 57.773 58.200 0.582 0.000 0.950 138 S CB 1.222 64.621 63.200 0.332 0.000 1.056 138 S HN 0.605 nan 8.310 nan 0.000 0.481 139 R N 1.619 122.231 120.500 0.187 0.000 2.153 139 R HA 0.122 4.468 4.340 0.010 0.000 0.218 139 R C -0.253 176.079 176.300 0.053 0.000 1.072 139 R CA 0.632 56.659 56.100 -0.121 0.000 0.990 139 R CB -0.445 29.640 30.300 -0.358 0.000 0.889 139 R HN 0.676 nan 8.270 nan 0.000 0.452 140 D N 0.426 120.841 120.400 0.026 0.000 2.471 140 D HA 0.165 4.811 4.640 0.010 0.000 0.245 140 D C -1.922 174.266 176.300 -0.187 0.000 1.116 140 D CA -2.504 51.438 54.000 -0.098 0.000 0.853 140 D CB 1.830 42.592 40.800 -0.063 0.000 1.123 140 D HN -0.167 nan 8.370 nan 0.000 0.540 141 P HA -0.063 nan 4.420 nan 0.000 0.236 141 P C 0.223 177.365 177.300 -0.264 0.000 1.172 141 P CA 0.431 63.227 63.100 -0.507 0.000 0.759 141 P CB 0.346 31.541 31.700 -0.841 0.000 0.843 142 N N -0.253 118.340 118.700 -0.177 0.000 2.398 142 N HA 0.153 4.899 4.740 0.010 0.000 0.188 142 N C 1.261 176.737 175.510 -0.057 0.000 1.122 142 N CA 0.958 53.948 53.050 -0.101 0.000 0.866 142 N CB 0.555 38.993 38.487 -0.081 0.000 0.970 142 N HN 0.218 nan 8.380 nan 0.000 0.462 143 G N 0.048 108.822 108.800 -0.043 0.000 2.343 143 G HA2 -0.006 3.960 3.960 0.010 0.000 0.465 143 G HA3 -0.006 3.960 3.960 0.010 0.000 0.465 143 G C -1.703 173.216 174.900 0.032 0.000 1.282 143 G CA -0.963 44.137 45.100 -0.000 0.000 0.996 143 G HN 0.052 nan 8.290 nan 0.000 0.521 144 L N 0.863 122.112 121.223 0.043 0.000 2.334 144 L HA 0.562 4.909 4.340 0.010 0.000 0.276 144 L C -2.013 174.877 176.870 0.033 0.000 1.014 144 L CA -2.009 52.869 54.840 0.064 0.000 0.815 144 L CB 2.046 44.147 42.059 0.070 0.000 1.268 144 L HN 0.368 nan 8.230 nan 0.000 0.428 145 P HA 0.109 nan 4.420 nan 0.000 0.271 145 P C -2.139 175.163 177.300 0.002 0.000 1.233 145 P CA -1.056 62.058 63.100 0.024 0.000 0.789 145 P CB -0.011 31.712 31.700 0.039 0.000 0.951 146 P HA -0.203 nan 4.420 nan 0.000 0.217 146 P C 1.358 178.637 177.300 -0.034 0.000 1.148 146 P CA 1.394 64.482 63.100 -0.020 0.000 0.828 146 P CB 0.116 31.808 31.700 -0.012 0.000 0.783 147 E N -0.213 119.974 120.200 -0.022 0.000 2.107 147 E HA -0.078 4.278 4.350 0.010 0.000 0.191 147 E C 1.985 178.529 176.600 -0.094 0.000 0.982 147 E CA 1.345 57.726 56.400 -0.033 0.000 0.809 147 E CB -1.087 28.617 29.700 0.007 0.000 0.756 147 E HN 0.052 nan 8.360 nan 0.000 0.459 148 A N 0.277 123.036 122.820 -0.102 0.000 1.969 148 A HA -0.198 4.128 4.320 0.010 0.000 0.218 148 A C 2.083 179.472 177.584 -0.325 0.000 1.169 148 A CA 1.516 53.372 52.037 -0.303 0.000 0.635 148 A CB -0.482 18.460 19.000 -0.097 0.000 0.810 148 A HN 0.315 nan 8.150 nan 0.000 0.445 149 Q N -0.433 119.268 119.800 -0.165 0.000 2.050 149 Q HA -0.173 4.173 4.340 0.010 0.000 0.202 149 Q C 2.201 178.106 176.000 -0.157 0.000 0.980 149 Q CA 1.596 57.315 55.803 -0.140 0.000 0.840 149 Q CB -0.205 28.485 28.738 -0.081 0.000 0.898 149 Q HN 0.531 nan 8.270 nan 0.000 0.424 150 K N 0.951 121.271 120.400 -0.134 0.000 2.103 150 K HA -0.147 4.179 4.320 0.010 0.000 0.207 150 K C 1.852 178.365 176.600 -0.146 0.000 1.048 150 K CA 1.139 57.357 56.287 -0.115 0.000 0.930 150 K CB -0.073 32.378 32.500 -0.081 0.000 0.716 150 K HN 0.262 nan 8.250 nan 0.000 0.444 151 I N 0.445 120.886 120.570 -0.215 0.000 2.406 151 I HA -0.207 3.969 4.170 0.010 0.000 0.249 151 I C 2.206 178.172 176.117 -0.251 0.000 1.122 151 I CA 0.487 61.646 61.300 -0.235 0.000 1.431 151 I CB -0.091 37.709 38.000 -0.334 0.000 1.087 151 I HN -0.119 nan 8.210 nan 0.000 0.424 152 V N 0.904 120.624 119.914 -0.324 0.000 2.407 152 V HA -0.249 3.877 4.120 0.010 0.000 0.248 152 V C 2.579 178.546 176.094 -0.212 0.000 1.055 152 V CA 1.709 63.856 62.300 -0.254 0.000 1.049 152 V CB -0.724 30.950 31.823 -0.248 0.000 0.662 152 V HN 0.344 nan 8.190 nan 0.000 0.455 153 R N -0.155 120.235 120.500 -0.183 0.000 2.148 153 R HA -0.100 4.246 4.340 0.010 0.000 0.227 153 R C 2.238 178.467 176.300 -0.117 0.000 1.103 153 R CA 1.352 57.364 56.100 -0.147 0.000 0.983 153 R CB -0.277 29.955 30.300 -0.114 0.000 0.874 153 R HN 0.599 nan 8.270 nan 0.000 0.451 154 Q N -0.794 118.937 119.800 -0.114 0.000 2.062 154 Q HA -0.037 4.309 4.340 0.010 0.000 0.196 154 Q C 1.879 177.821 176.000 -0.096 0.000 0.967 154 Q CA 0.929 56.679 55.803 -0.089 0.000 0.832 154 Q CB 0.081 28.773 28.738 -0.076 0.000 0.899 154 Q HN 0.166 nan 8.270 nan 0.000 0.442 155 R N 0.828 121.262 120.500 -0.110 0.000 2.062 155 R HA -0.108 4.238 4.340 0.010 0.000 0.231 155 R C 2.092 178.311 176.300 -0.136 0.000 1.136 155 R CA 1.266 57.295 56.100 -0.118 0.000 0.948 155 R CB -0.674 29.573 30.300 -0.088 0.000 0.845 155 R HN 0.410 nan 8.270 nan 0.000 0.430 156 Q N 0.442 120.166 119.800 -0.126 0.000 2.173 156 Q HA -0.234 4.113 4.340 0.010 0.000 0.208 156 Q C 1.980 177.953 176.000 -0.045 0.000 0.989 156 Q CA 1.832 57.598 55.803 -0.062 0.000 0.872 156 Q CB -0.102 28.526 28.738 -0.183 0.000 0.909 156 Q HN 0.324 nan 8.270 nan 0.000 0.420 157 E N 0.787 120.941 120.200 -0.076 0.000 2.047 157 E HA -0.172 4.184 4.350 0.010 0.000 0.191 157 E C 1.395 177.937 176.600 -0.096 0.000 0.987 157 E CA 1.085 57.449 56.400 -0.061 0.000 0.799 157 E CB 0.154 29.822 29.700 -0.053 0.000 0.752 157 E HN 0.282 nan 8.360 nan 0.000 0.449 158 E N -0.577 119.539 120.200 -0.141 0.000 2.338 158 E HA -0.088 4.268 4.350 0.010 0.000 0.197 158 E C 1.002 177.315 176.600 -0.479 0.000 1.007 158 E CA 0.443 56.726 56.400 -0.196 0.000 0.849 158 E CB 0.108 29.712 29.700 -0.159 0.000 0.774 158 E HN 0.270 nan 8.360 nan 0.000 0.506 159 L N -0.507 120.412 121.223 -0.507 0.000 2.653 159 L HA 0.128 4.474 4.340 0.010 0.000 0.231 159 L C 0.113 176.766 176.870 -0.361 0.000 1.153 159 L CA -0.428 53.917 54.840 -0.824 0.000 0.933 159 L CB 0.276 42.001 42.059 -0.558 0.000 1.175 159 L HN 0.161 nan 8.230 nan 0.000 0.473 160 c N 0.350 118.853 118.600 -0.161 0.000 4.114 160 c HA -0.192 4.385 4.570 0.010 0.000 0.300 160 c C 1.500 175.593 174.090 0.004 0.000 1.423 160 c CA 0.368 56.691 56.329 -0.010 0.000 2.034 160 c CB -2.714 39.848 42.510 0.087 0.000 1.299 160 c HN 0.571 nan 8.230 nan 0.000 0.727 161 L N -0.896 120.335 121.223 0.014 0.000 2.966 161 L HA 0.298 4.644 4.340 0.010 0.000 0.262 161 L C 1.601 178.561 176.870 0.151 0.000 1.165 161 L CA 0.471 55.342 54.840 0.052 0.000 0.978 161 L CB -0.056 42.032 42.059 0.048 0.000 1.337 161 L HN 0.519 nan 8.230 nan 0.000 0.563 162 A N 0.679 123.567 122.820 0.113 0.000 2.587 162 A HA 0.093 4.419 4.320 0.010 0.000 0.235 162 A C 1.059 178.705 177.584 0.102 0.000 1.044 162 A CA 0.556 52.656 52.037 0.105 0.000 0.754 162 A CB -0.063 18.954 19.000 0.029 0.000 0.968 162 A HN 0.582 nan 8.150 nan 0.000 0.509 163 R N -0.106 120.467 120.500 0.123 0.000 3.892 163 R HA -0.177 4.169 4.340 0.010 0.000 0.441 163 R C 0.201 176.550 176.300 0.081 0.000 1.052 163 R CA 1.815 57.966 56.100 0.084 0.000 1.190 163 R CB -1.506 28.818 30.300 0.041 0.000 1.808 163 R HN 0.939 nan 8.270 nan 0.000 0.538 164 Q N -0.633 119.229 119.800 0.104 0.000 2.157 164 Q HA 0.208 4.554 4.340 0.010 0.000 0.229 164 Q C -0.940 175.003 176.000 -0.095 0.000 0.827 164 Q CA 0.026 55.818 55.803 -0.019 0.000 1.055 164 Q CB 0.698 29.381 28.738 -0.091 0.000 1.157 164 Q HN 0.249 nan 8.270 nan 0.000 0.482 165 Y N 1.709 121.992 120.300 -0.028 0.000 2.341 165 Y HA 0.367 4.924 4.550 0.013 0.000 0.337 165 Y C 0.231 176.131 175.900 -0.001 0.000 1.014 165 Y CA -1.009 57.080 58.100 -0.019 0.000 1.111 165 Y CB 1.032 39.485 38.460 -0.012 0.000 1.194 165 Y HN 0.001 nan 8.280 nan 0.000 0.462 166 R N 3.651 124.236 120.500 0.141 0.000 2.637 166 R HA 0.600 4.946 4.340 0.010 0.000 0.291 166 R C -1.235 175.149 176.300 0.140 0.000 0.963 166 R CA -0.875 55.293 56.100 0.114 0.000 0.901 166 R CB 1.312 31.651 30.300 0.065 0.000 1.160 166 R HN 0.637 nan 8.270 nan 0.000 0.457 167 L N 2.231 123.526 121.223 0.120 0.000 2.492 167 L HA 0.202 4.548 4.340 0.010 0.000 0.280 167 L C 0.467 177.427 176.870 0.151 0.000 1.240 167 L CA 0.157 55.076 54.840 0.132 0.000 0.831 167 L CB 0.148 42.267 42.059 0.099 0.000 1.100 167 L HN 0.491 nan 8.230 nan 0.000 0.505 168 I N 1.254 121.941 120.570 0.195 0.000 2.406 168 I HA 0.238 4.415 4.170 0.010 0.000 0.290 168 I C -0.341 175.934 176.117 0.264 0.000 0.999 168 I CA -0.767 60.666 61.300 0.221 0.000 1.124 168 I CB 2.073 40.247 38.000 0.290 0.000 1.289 168 I HN 0.192 nan 8.210 nan 0.000 0.441 169 V N 6.267 126.277 119.914 0.160 0.000 2.572 169 V HA 0.121 4.247 4.120 0.010 0.000 0.291 169 V C 0.039 176.212 176.094 0.133 0.000 1.039 169 V CA 0.036 62.426 62.300 0.150 0.000 1.055 169 V CB 0.281 32.143 31.823 0.064 0.000 0.969 169 V HN 0.584 nan 8.190 nan 0.000 0.482 170 H N 5.070 124.185 119.070 0.075 0.000 2.727 170 H HA 0.361 4.924 4.556 0.011 0.000 0.330 170 H C -0.448 174.923 175.328 0.071 0.000 0.986 170 H CA -0.472 55.629 56.048 0.088 0.000 1.251 170 H CB 1.606 31.426 29.762 0.096 0.000 1.493 170 H HN 0.826 nan 8.280 nan 0.000 0.515 171 N N 1.337 120.132 118.700 0.158 0.000 2.595 171 N HA 0.088 4.835 4.740 0.010 0.000 0.291 171 N C 1.019 176.610 175.510 0.136 0.000 1.706 171 N CA 0.073 53.201 53.050 0.129 0.000 0.867 171 N CB 0.435 38.982 38.487 0.101 0.000 1.414 171 N HN 0.801 nan 8.380 nan 0.000 0.492 172 G N 0.389 109.270 108.800 0.135 0.000 2.205 172 G HA2 -0.489 3.477 3.960 0.010 0.000 0.269 172 G HA3 -0.489 3.477 3.960 0.010 0.000 0.269 172 G C 0.698 175.661 174.900 0.104 0.000 0.977 172 G CA 0.888 46.052 45.100 0.107 0.000 0.652 172 G HN 0.544 nan 8.290 nan 0.000 0.539 173 Y N 0.304 120.617 120.300 0.022 0.000 2.446 173 Y HA 0.046 4.602 4.550 0.011 0.000 0.287 173 Y C 1.850 177.756 175.900 0.009 0.000 1.159 173 Y CA 1.246 59.354 58.100 0.014 0.000 1.297 173 Y CB -0.124 38.340 38.460 0.008 0.000 0.974 173 Y HN 0.447 nan 8.280 nan 0.000 0.557 174 c N 0.000 118.608 118.600 0.013 0.000 2.653 174 c HA 0.000 4.576 4.570 0.010 0.000 0.325 174 c CA 0.000 56.300 56.329 -0.048 0.000 1.963 174 c CB 0.000 42.527 42.510 0.029 0.000 2.134 174 c HN 0.000 nan 8.230 nan 0.000 0.568