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 3bpn_1_B DATA FIRST_RESID 0 DATA SEQUENCE PFKVLQEPTc VSDYMSISTc EWKMNGPTQc STELRLLYQL VFLLSEAHTc DATA SEQUENCE IPENNGGAGc VcHLLMDDVV SADQYTLDLW AGQQLLWKGS FKPSEHVKPR DATA SEQUENCE APGNLTVHTQ VSDTLLLTWS NPYPPDNYLY NHLTYAVNIW SENDPADFRI DATA SEQUENCE YQVTYLEPSL RIAASTLKSG ISYRARVRAW AQCYNTTWSE WSPSTKWHN 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.110 177.300 -0.317 0.000 1.155 0 P CA 0.000 62.955 63.100 -0.242 0.000 0.800 0 P CB 0.000 31.634 31.700 -0.111 0.000 0.726 1 F N 1.636 121.605 119.950 0.031 0.000 2.404 1 F HA 0.702 5.226 4.527 -0.006 0.000 0.339 1 F C 0.971 176.800 175.800 0.048 0.000 1.105 1 F CA -0.116 57.913 58.000 0.048 0.000 1.087 1 F CB 2.147 41.183 39.000 0.059 0.000 1.143 1 F HN 0.249 nan 8.300 nan 0.000 0.491 2 K N 2.406 122.957 120.400 0.252 0.000 2.587 2 K HA 0.456 4.771 4.320 -0.008 0.000 0.256 2 K C -1.854 174.838 176.600 0.154 0.000 0.974 2 K CA -0.520 55.864 56.287 0.162 0.000 0.855 2 K CB 1.491 34.047 32.500 0.093 0.000 1.292 2 K HN 0.416 nan 8.250 nan 0.000 0.444 3 V N 6.058 126.052 119.914 0.134 0.000 2.637 3 V HA 0.042 4.158 4.120 -0.008 0.000 0.296 3 V C 1.438 177.561 176.094 0.049 0.000 1.046 3 V CA 0.005 62.374 62.300 0.116 0.000 1.066 3 V CB 0.973 32.809 31.823 0.022 0.000 0.968 3 V HN 0.847 nan 8.190 nan 0.000 0.483 4 L N 2.039 123.298 121.223 0.060 0.000 2.117 4 L HA 0.153 4.489 4.340 -0.008 0.000 0.200 4 L C 1.034 177.890 176.870 -0.024 0.000 1.110 4 L CA 0.709 55.560 54.840 0.017 0.000 0.774 4 L CB 0.081 42.155 42.059 0.025 0.000 0.934 4 L HN 0.622 nan 8.230 nan 0.000 0.456 5 Q N 0.759 120.550 119.800 -0.014 0.000 2.290 5 Q HA 0.127 4.462 4.340 -0.008 0.000 0.259 5 Q C -0.677 175.260 176.000 -0.105 0.000 0.941 5 Q CA -0.090 55.681 55.803 -0.055 0.000 0.912 5 Q CB 1.274 29.995 28.738 -0.028 0.000 1.244 5 Q HN 0.035 nan 8.270 nan 0.000 0.441 6 E N 4.655 124.713 120.200 -0.237 0.000 2.558 6 E HA -0.001 4.344 4.350 -0.008 0.000 0.255 6 E C -1.947 174.466 176.600 -0.311 0.000 0.968 6 E CA -1.210 54.905 56.400 -0.476 0.000 0.939 6 E CB 0.438 29.817 29.700 -0.534 0.000 0.921 6 E HN 0.423 nan 8.360 nan 0.000 0.477 7 P HA -0.051 nan 4.420 nan 0.000 0.266 7 P C -1.159 176.110 177.300 -0.052 0.000 1.186 7 P CA 0.420 63.484 63.100 -0.060 0.000 0.767 7 P CB 0.701 32.327 31.700 -0.124 0.000 0.820 8 T N 2.199 116.751 114.554 -0.002 0.000 2.893 8 T HA 0.497 4.842 4.350 -0.008 0.000 0.293 8 T C -0.897 173.722 174.700 -0.135 0.000 1.027 8 T CA -0.234 61.821 62.100 -0.075 0.000 0.988 8 T CB 0.778 69.614 68.868 -0.053 0.000 1.043 8 T HN 0.333 nan 8.240 nan 0.000 0.461 9 c N 2.691 121.108 118.600 -0.305 0.000 2.563 9 c HA 0.912 5.477 4.570 -0.008 0.000 0.314 9 c C 0.052 173.997 174.090 -0.242 0.000 1.199 9 c CA -0.924 55.117 56.329 -0.481 0.000 1.564 9 c CB 0.837 42.581 42.510 -1.278 0.000 2.173 9 c HN 0.852 nan 8.230 nan 0.000 0.485 10 V N 0.081 119.963 119.914 -0.054 0.000 2.914 10 V HA 0.908 5.023 4.120 -0.008 0.000 0.314 10 V C -0.358 175.877 176.094 0.236 0.000 1.084 10 V CA -0.302 62.102 62.300 0.174 0.000 0.963 10 V CB 1.787 33.694 31.823 0.140 0.000 1.025 10 V HN 0.838 nan 8.190 nan 0.000 0.432 11 S N 0.772 116.672 115.700 0.333 0.000 2.503 11 S HA 0.454 4.920 4.470 -0.008 0.000 0.301 11 S C 0.275 175.014 174.600 0.232 0.000 1.087 11 S CA -0.066 58.308 58.200 0.290 0.000 1.042 11 S CB 1.548 64.960 63.200 0.353 0.000 1.043 11 S HN 1.087 nan 8.310 nan 0.000 0.489 12 D N 2.540 123.056 120.400 0.194 0.000 2.328 12 D HA -0.053 4.582 4.640 -0.008 0.000 0.221 12 D C 0.391 176.903 176.300 0.353 0.000 1.072 12 D CA -0.170 53.972 54.000 0.237 0.000 0.850 12 D CB -0.518 40.364 40.800 0.137 0.000 0.922 12 D HN 0.652 nan 8.370 nan 0.000 0.516 13 Y N -0.653 119.706 120.300 0.098 0.000 4.236 13 Y HA -0.374 4.172 4.550 -0.006 0.000 0.220 13 Y C 1.065 177.025 175.900 0.099 0.000 1.115 13 Y CA 1.185 59.314 58.100 0.049 0.000 1.811 13 Y CB -1.597 36.808 38.460 -0.092 0.000 1.581 13 Y HN 0.251 nan 8.280 nan 0.000 0.643 14 M N -2.048 117.640 119.600 0.147 0.000 2.979 14 M HA 0.083 4.558 4.480 -0.008 0.000 0.221 14 M C 1.696 177.984 176.300 -0.020 0.000 1.769 14 M CA 1.334 56.678 55.300 0.072 0.000 1.260 14 M CB 0.475 33.125 32.600 0.083 0.000 1.227 14 M HN 0.166 nan 8.290 nan 0.000 0.587 15 S N -0.979 114.711 115.700 -0.017 0.000 4.193 15 S HA 0.371 4.837 4.470 -0.008 0.000 0.211 15 S C 0.286 174.857 174.600 -0.047 0.000 1.162 15 S CA -0.553 57.623 58.200 -0.040 0.000 1.039 15 S CB 0.180 63.355 63.200 -0.041 0.000 1.371 15 S HN 0.276 nan 8.310 nan 0.000 0.550 16 I N 4.339 124.886 120.570 -0.039 0.000 2.308 16 I HA 0.323 4.488 4.170 -0.008 0.000 0.293 16 I C -0.178 175.934 176.117 -0.009 0.000 1.078 16 I CA -0.216 61.058 61.300 -0.043 0.000 1.292 16 I CB 1.154 39.107 38.000 -0.078 0.000 1.423 16 I HN 0.455 nan 8.210 nan 0.000 0.493 17 S N 3.269 118.952 115.700 -0.030 0.000 2.665 17 S HA 0.229 4.695 4.470 -0.008 0.000 0.230 17 S C 0.363 174.938 174.600 -0.041 0.000 1.326 17 S CA -0.848 57.362 58.200 0.018 0.000 1.055 17 S CB 0.038 63.297 63.200 0.097 0.000 1.178 17 S HN 0.709 nan 8.310 nan 0.000 0.489 18 T N 0.640 115.215 114.554 0.034 0.000 2.937 18 T HA 0.324 4.670 4.350 -0.008 0.000 0.316 18 T C 0.176 174.853 174.700 -0.038 0.000 1.079 18 T CA -0.386 61.763 62.100 0.081 0.000 1.131 18 T CB -0.191 68.800 68.868 0.206 0.000 1.000 18 T HN 0.676 nan 8.240 nan 0.000 0.549 19 c N 3.742 122.330 118.600 -0.020 0.000 2.626 19 c HA 0.787 5.353 4.570 -0.008 0.000 0.310 19 c C -0.088 174.099 174.090 0.162 0.000 1.191 19 c CA -0.849 55.496 56.329 0.027 0.000 1.517 19 c CB 1.042 43.566 42.510 0.024 0.000 2.102 19 c HN 1.110 nan 8.230 nan 0.000 0.479 20 E N 1.416 121.728 120.200 0.188 0.000 2.343 20 E HA 0.810 5.155 4.350 -0.008 0.000 0.270 20 E C -1.387 175.403 176.600 0.318 0.000 0.895 20 E CA -0.579 55.892 56.400 0.119 0.000 0.767 20 E CB 2.166 31.852 29.700 -0.023 0.000 1.248 20 E HN 0.878 nan 8.360 nan 0.000 0.440 21 W N 0.423 121.684 121.300 -0.064 0.000 3.057 21 W HA 0.579 5.234 4.660 -0.008 0.000 0.328 21 W C -2.058 174.435 176.519 -0.045 0.000 1.232 21 W CA -0.933 56.371 57.345 -0.069 0.000 1.187 21 W CB 0.926 30.341 29.460 -0.075 0.000 1.417 21 W HN 0.292 nan 8.180 nan 0.000 0.569 22 K N 2.451 122.911 120.400 0.098 0.000 2.324 22 K HA 0.447 4.762 4.320 -0.008 0.000 0.253 22 K C -0.244 176.440 176.600 0.140 0.000 0.932 22 K CA -0.889 55.402 56.287 0.008 0.000 0.799 22 K CB 1.988 34.483 32.500 -0.008 0.000 1.154 22 K HN 0.443 nan 8.250 nan 0.000 0.425 23 M N 1.211 120.880 119.600 0.114 0.000 2.116 23 M HA 0.150 4.626 4.480 -0.008 0.000 0.235 23 M C 1.404 177.759 176.300 0.093 0.000 1.193 23 M CA -0.168 55.233 55.300 0.168 0.000 0.959 23 M CB -0.109 32.618 32.600 0.211 0.000 1.313 23 M HN 0.531 nan 8.290 nan 0.000 0.530 24 N N -0.773 117.979 118.700 0.087 0.000 2.336 24 N HA 0.044 4.780 4.740 -0.008 0.000 0.177 24 N C 0.334 175.854 175.510 0.015 0.000 1.018 24 N CA 0.670 53.744 53.050 0.041 0.000 0.878 24 N CB 0.526 39.033 38.487 0.034 0.000 0.997 24 N HN 0.703 nan 8.380 nan 0.000 0.433 25 G N 0.285 109.091 108.800 0.010 0.000 2.816 25 G HA2 0.482 4.438 3.960 -0.008 0.000 0.288 25 G HA3 0.482 4.438 3.960 -0.008 0.000 0.288 25 G C -2.866 172.033 174.900 -0.002 0.000 1.334 25 G CA -0.935 44.157 45.100 -0.014 0.000 0.978 25 G HN -0.047 nan 8.290 nan 0.000 0.493 26 P HA 0.193 nan 4.420 nan 0.000 0.269 26 P C -0.052 177.256 177.300 0.013 0.000 1.252 26 P CA 0.260 63.358 63.100 -0.004 0.000 0.780 26 P CB 0.526 32.219 31.700 -0.012 0.000 0.829 27 T N 0.248 114.831 114.554 0.048 0.000 2.888 27 T HA 0.285 4.631 4.350 -0.008 0.000 0.284 27 T C 0.255 175.003 174.700 0.080 0.000 1.017 27 T CA -0.914 61.251 62.100 0.109 0.000 1.022 27 T CB 1.192 70.206 68.868 0.244 0.000 1.013 27 T HN 0.251 nan 8.240 nan 0.000 0.465 28 Q N 1.949 121.809 119.800 0.099 0.000 2.664 28 Q HA 0.191 4.527 4.340 -0.008 0.000 0.223 28 Q C 1.042 177.089 176.000 0.080 0.000 1.298 28 Q CA -0.283 55.562 55.803 0.070 0.000 0.965 28 Q CB -0.373 28.407 28.738 0.069 0.000 1.510 28 Q HN 0.833 nan 8.270 nan 0.000 0.567 29 c N 1.005 119.633 118.600 0.047 0.000 2.375 29 c HA -0.239 4.326 4.570 -0.008 0.000 0.274 29 c C 2.713 176.836 174.090 0.055 0.000 1.190 29 c CA 1.729 58.083 56.329 0.042 0.000 1.775 29 c CB -1.084 41.392 42.510 -0.056 0.000 2.067 29 c HN 0.844 nan 8.230 nan 0.000 0.463 30 S N 0.634 116.354 115.700 0.034 0.000 2.440 30 S HA -0.185 4.280 4.470 -0.008 0.000 0.238 30 S C 1.411 176.046 174.600 0.057 0.000 1.010 30 S CA 2.135 60.359 58.200 0.040 0.000 0.972 30 S CB -0.801 62.415 63.200 0.027 0.000 0.774 30 S HN 0.861 nan 8.310 nan 0.000 0.501 31 T N -1.956 112.639 114.554 0.068 0.000 2.954 31 T HA 0.295 4.640 4.350 -0.008 0.000 0.252 31 T C 1.421 176.172 174.700 0.084 0.000 0.983 31 T CA -0.137 62.007 62.100 0.073 0.000 0.941 31 T CB -0.009 68.900 68.868 0.069 0.000 1.141 31 T HN 0.361 nan 8.240 nan 0.000 0.500 32 E N 1.170 121.432 120.200 0.103 0.000 2.122 32 E HA 0.246 4.592 4.350 -0.008 0.000 0.190 32 E C 0.297 176.857 176.600 -0.067 0.000 0.977 32 E CA 0.559 57.019 56.400 0.100 0.000 0.820 32 E CB 0.232 30.110 29.700 0.295 0.000 0.770 32 E HN 0.506 nan 8.360 nan 0.000 0.462 33 L N 0.772 122.001 121.223 0.011 0.000 2.301 33 L HA 0.511 4.847 4.340 -0.008 0.000 0.264 33 L C -0.214 176.725 176.870 0.116 0.000 1.016 33 L CA -1.210 53.646 54.840 0.026 0.000 0.821 33 L CB 1.517 43.649 42.059 0.121 0.000 1.346 33 L HN -0.176 nan 8.230 nan 0.000 0.429 34 R N 1.548 122.136 120.500 0.147 0.000 2.744 34 R HA 0.650 4.986 4.340 -0.008 0.000 0.279 34 R C -1.613 174.766 176.300 0.131 0.000 0.977 34 R CA -0.910 55.280 56.100 0.150 0.000 0.906 34 R CB 2.320 32.710 30.300 0.151 0.000 1.197 34 R HN 0.328 nan 8.270 nan 0.000 0.463 35 L N 2.884 124.178 121.223 0.117 0.000 2.298 35 L HA 0.471 4.807 4.340 -0.008 0.000 0.284 35 L C -1.113 175.809 176.870 0.087 0.000 1.013 35 L CA -0.506 54.384 54.840 0.083 0.000 0.824 35 L CB 1.078 43.216 42.059 0.133 0.000 1.221 35 L HN 0.522 nan 8.230 nan 0.000 0.418 36 L N 6.964 128.174 121.223 -0.021 0.000 2.294 36 L HA 0.452 4.788 4.340 -0.008 0.000 0.283 36 L C -1.013 175.884 176.870 0.045 0.000 1.015 36 L CA -0.810 53.976 54.840 -0.091 0.000 0.831 36 L CB 0.699 42.523 42.059 -0.392 0.000 1.217 36 L HN 0.580 nan 8.230 nan 0.000 0.420 37 Y N 1.400 121.717 120.300 0.027 0.000 2.468 37 Y HA 0.800 5.349 4.550 -0.002 0.000 0.342 37 Y C -0.557 175.487 175.900 0.240 0.000 1.021 37 Y CA -1.230 56.952 58.100 0.136 0.000 1.079 37 Y CB 1.361 39.908 38.460 0.145 0.000 1.226 37 Y HN 0.568 nan 8.280 nan 0.000 0.460 38 Q N 2.612 122.611 119.800 0.331 0.000 2.353 38 Q HA 0.452 4.787 4.340 -0.008 0.000 0.275 38 Q C -2.280 173.728 176.000 0.013 0.000 1.029 38 Q CA -1.102 54.796 55.803 0.158 0.000 0.848 38 Q CB 2.588 31.324 28.738 -0.003 0.000 1.390 38 Q HN 0.968 nan 8.270 nan 0.000 0.401 39 L N 4.087 125.181 121.223 -0.214 0.000 2.313 39 L HA 0.263 4.599 4.340 -0.008 0.000 0.282 39 L C -0.647 176.103 176.870 -0.200 0.000 1.092 39 L CA 0.120 54.619 54.840 -0.569 0.000 0.831 39 L CB 1.233 42.995 42.059 -0.493 0.000 1.159 39 L HN 0.575 nan 8.230 nan 0.000 0.442 40 V N 7.277 127.080 119.914 -0.184 0.000 2.165 40 V HA 0.014 4.129 4.120 -0.008 0.000 0.233 40 V C -0.105 176.053 176.094 0.108 0.000 1.424 40 V CA 0.537 62.819 62.300 -0.031 0.000 1.454 40 V CB -2.020 29.793 31.823 -0.017 0.000 1.497 40 V HN 0.545 nan 8.190 nan 0.000 0.494 41 F N 2.272 122.151 119.950 -0.119 0.000 2.631 41 F HA 0.581 5.102 4.527 -0.010 0.000 0.308 41 F C -0.630 175.129 175.800 -0.068 0.000 1.097 41 F CA -1.551 56.398 58.000 -0.086 0.000 0.952 41 F CB 1.745 40.691 39.000 -0.090 0.000 1.307 41 F HN 0.108 nan 8.300 nan 0.000 0.450 42 L N 5.230 126.104 121.223 -0.582 0.000 2.456 42 L HA 0.332 4.668 4.340 -0.008 0.000 0.272 42 L C 0.568 177.296 176.870 -0.236 0.000 1.189 42 L CA 0.572 55.187 54.840 -0.375 0.000 0.846 42 L CB 0.085 41.895 42.059 -0.416 0.000 1.111 42 L HN 0.805 nan 8.230 nan 0.000 0.475 43 L N 1.554 122.701 121.223 -0.127 0.000 5.044 43 L HA -0.242 4.094 4.340 -0.008 0.000 0.412 43 L C 0.244 177.100 176.870 -0.023 0.000 0.971 43 L CA 0.497 55.298 54.840 -0.064 0.000 1.411 43 L CB -1.769 40.259 42.059 -0.051 0.000 1.884 43 L HN 0.700 nan 8.230 nan 0.000 0.631 44 S N 1.149 116.845 115.700 -0.007 0.000 2.475 44 S HA 0.365 4.830 4.470 -0.008 0.000 0.281 44 S C 0.332 174.906 174.600 -0.043 0.000 1.198 44 S CA -0.702 57.507 58.200 0.014 0.000 1.063 44 S CB 1.328 64.567 63.200 0.065 0.000 0.972 44 S HN 0.252 nan 8.310 nan 0.000 0.486 45 E N 2.587 122.736 120.200 -0.085 0.000 2.342 45 E HA 0.565 4.910 4.350 -0.008 0.000 0.257 45 E C -0.028 176.409 176.600 -0.272 0.000 1.150 45 E CA -0.745 55.546 56.400 -0.182 0.000 0.926 45 E CB 0.703 30.268 29.700 -0.226 0.000 1.074 45 E HN 0.448 nan 8.360 nan 0.000 0.449 46 A N 1.486 124.123 122.820 -0.305 0.000 2.313 46 A HA 0.327 4.643 4.320 -0.008 0.000 0.261 46 A C -0.264 176.971 177.584 -0.582 0.000 1.090 46 A CA -0.366 51.472 52.037 -0.331 0.000 0.807 46 A CB 0.275 19.112 19.000 -0.272 0.000 1.055 46 A HN 0.671 nan 8.150 nan 0.000 0.492 47 H N -0.171 118.633 119.070 -0.443 0.000 2.679 47 H HA 0.396 4.950 4.556 -0.004 0.000 0.360 47 H C -0.615 174.467 175.328 -0.410 0.000 1.105 47 H CA -0.283 55.435 56.048 -0.550 0.000 1.196 47 H CB 1.964 31.073 29.762 -1.087 0.000 1.636 47 H HN 0.701 nan 8.280 nan 0.000 0.531 48 T N 1.318 115.822 114.554 -0.083 0.000 2.934 48 T HA 0.358 4.704 4.350 -0.008 0.000 0.283 48 T C -0.069 174.719 174.700 0.147 0.000 1.005 48 T CA -0.432 61.664 62.100 -0.007 0.000 1.041 48 T CB 1.244 70.095 68.868 -0.028 0.000 1.042 48 T HN 0.588 nan 8.240 nan 0.000 0.505 49 c N 2.509 121.203 118.600 0.157 0.000 2.701 49 c HA 0.577 5.142 4.570 -0.008 0.000 0.336 49 c C -0.943 173.225 174.090 0.130 0.000 1.123 49 c CA -0.949 55.488 56.329 0.180 0.000 1.326 49 c CB -0.261 42.387 42.510 0.230 0.000 1.833 49 c HN 0.924 nan 8.230 nan 0.000 0.473 50 I N 6.934 127.567 120.570 0.105 0.000 2.281 50 I HA 0.264 4.429 4.170 -0.008 0.000 0.293 50 I C -1.851 174.307 176.117 0.069 0.000 1.085 50 I CA -1.230 60.121 61.300 0.086 0.000 1.257 50 I CB 0.579 38.620 38.000 0.068 0.000 1.430 50 I HN 0.485 nan 8.210 nan 0.000 0.489 51 P HA 0.128 nan 4.420 nan 0.000 0.270 51 P C -0.520 176.757 177.300 -0.037 0.000 1.223 51 P CA -0.198 62.927 63.100 0.043 0.000 0.785 51 P CB 0.757 32.547 31.700 0.151 0.000 0.923 52 E N 0.783 120.905 120.200 -0.129 0.000 2.244 52 E HA 0.280 4.626 4.350 -0.008 0.000 0.266 52 E C -0.596 175.906 176.600 -0.165 0.000 0.914 52 E CA -0.939 55.391 56.400 -0.117 0.000 0.794 52 E CB 0.984 30.613 29.700 -0.119 0.000 1.210 52 E HN 0.270 nan 8.360 nan 0.000 0.414 53 N N 1.553 120.186 118.700 -0.112 0.000 2.513 53 N HA 0.085 4.820 4.740 -0.008 0.000 0.268 53 N C -1.070 174.359 175.510 -0.134 0.000 1.180 53 N CA 0.184 53.160 53.050 -0.123 0.000 0.948 53 N CB 0.471 38.917 38.487 -0.068 0.000 1.083 53 N HN 0.318 nan 8.380 nan 0.000 0.455 54 N N 1.873 120.471 118.700 -0.169 0.000 2.752 54 N HA 0.404 5.139 4.740 -0.008 0.000 0.260 54 N C -1.228 174.210 175.510 -0.120 0.000 1.562 54 N CA 0.245 53.207 53.050 -0.147 0.000 0.788 54 N CB 0.209 38.576 38.487 -0.199 0.000 1.192 54 N HN 0.784 nan 8.380 nan 0.000 0.503 55 G N -0.303 108.447 108.800 -0.083 0.000 2.785 55 G HA2 -0.060 3.896 3.960 -0.008 0.000 0.686 55 G HA3 -0.060 3.896 3.960 -0.008 0.000 0.686 55 G C 0.974 175.836 174.900 -0.064 0.000 1.155 55 G CA -0.358 44.703 45.100 -0.065 0.000 0.760 55 G HN 0.569 nan 8.290 nan 0.000 0.624 56 G N 0.561 109.335 108.800 -0.044 0.000 2.597 56 G HA2 0.089 4.044 3.960 -0.008 0.000 0.222 56 G HA3 0.089 4.044 3.960 -0.008 0.000 0.222 56 G C 1.908 176.788 174.900 -0.034 0.000 1.135 56 G CA 3.012 48.092 45.100 -0.033 0.000 0.759 56 G HN 2.118 nan 8.290 nan 0.000 0.595 57 A N -0.003 122.793 122.820 -0.041 0.000 2.063 57 A HA 0.543 4.859 4.320 -0.008 0.000 0.211 57 A C 1.702 179.236 177.584 -0.084 0.000 1.177 57 A CA 0.958 52.974 52.037 -0.034 0.000 0.759 57 A CB -0.229 18.760 19.000 -0.018 0.000 0.857 57 A HN 0.682 nan 8.150 nan 0.000 0.468 58 G N -0.680 108.042 108.800 -0.129 0.000 2.403 58 G HA2 0.416 4.371 3.960 -0.008 0.000 0.259 58 G HA3 0.416 4.371 3.960 -0.008 0.000 0.259 58 G C -0.303 174.376 174.900 -0.369 0.000 1.244 58 G CA -0.060 44.897 45.100 -0.239 0.000 0.849 58 G HN 0.326 nan 8.290 nan 0.000 0.532 59 c N 0.927 119.096 118.600 -0.719 0.000 2.454 59 c HA 0.828 5.394 4.570 -0.008 0.000 0.336 59 c C 0.159 173.568 174.090 -1.135 0.000 1.189 59 c CA -0.522 55.245 56.329 -0.938 0.000 1.877 59 c CB 1.035 42.817 42.510 -1.212 0.000 2.348 59 c HN 0.856 nan 8.230 nan 0.000 0.508 60 V N -0.070 119.383 119.914 -0.767 0.000 2.851 60 V HA 0.793 4.909 4.120 -0.008 0.000 0.307 60 V C -0.654 175.226 176.094 -0.358 0.000 1.129 60 V CA -0.571 61.413 62.300 -0.527 0.000 0.932 60 V CB 0.687 32.303 31.823 -0.345 0.000 1.024 60 V HN 1.128 nan 8.190 nan 0.000 0.426 61 c N 5.128 123.630 118.600 -0.164 0.000 2.563 61 c HA 0.748 5.313 4.570 -0.008 0.000 0.314 61 c C -0.551 173.385 174.090 -0.256 0.000 1.199 61 c CA -0.146 56.076 56.329 -0.179 0.000 1.564 61 c CB 1.360 43.917 42.510 0.080 0.000 2.173 61 c HN 1.081 nan 8.230 nan 0.000 0.485 62 H N 5.712 124.768 119.070 -0.023 0.000 2.690 62 H HA 0.299 4.850 4.556 -0.009 0.000 0.289 62 H C -0.214 175.030 175.328 -0.140 0.000 1.089 62 H CA -0.153 55.852 56.048 -0.071 0.000 1.299 62 H CB 0.616 30.350 29.762 -0.047 0.000 1.405 62 H HN 0.644 nan 8.280 nan 0.000 0.463 63 L N 5.003 126.112 121.223 -0.190 0.000 2.565 63 L HA 0.044 4.379 4.340 -0.008 0.000 0.275 63 L C 0.544 177.207 176.870 -0.346 0.000 1.137 63 L CA -0.092 54.414 54.840 -0.557 0.000 0.915 63 L CB -0.109 41.426 42.059 -0.874 0.000 1.232 63 L HN 0.345 nan 8.230 nan 0.000 0.473 64 L N 5.837 126.964 121.223 -0.159 0.000 2.433 64 L HA 0.218 4.553 4.340 -0.008 0.000 0.275 64 L C 0.176 177.028 176.870 -0.029 0.000 1.128 64 L CA 0.645 55.462 54.840 -0.037 0.000 0.875 64 L CB 0.149 42.234 42.059 0.044 0.000 1.171 64 L HN 0.618 nan 8.230 nan 0.000 0.463 65 M N 2.749 122.314 119.600 -0.059 0.000 2.142 65 M HA 0.221 4.697 4.480 -0.008 0.000 0.299 65 M C 0.292 176.580 176.300 -0.019 0.000 0.960 65 M CA -0.708 54.576 55.300 -0.028 0.000 0.920 65 M CB 2.068 34.617 32.600 -0.086 0.000 1.541 65 M HN 0.488 nan 8.290 nan 0.000 0.429 66 D N 1.909 122.309 120.400 0.001 0.000 2.137 66 D HA -0.154 4.482 4.640 -0.008 0.000 0.189 66 D C 0.205 176.488 176.300 -0.030 0.000 0.998 66 D CA 1.956 55.951 54.000 -0.008 0.000 0.839 66 D CB 0.343 41.148 40.800 0.008 0.000 0.962 66 D HN 0.636 nan 8.370 nan 0.000 0.446 67 D N -0.643 119.740 120.400 -0.030 0.000 2.927 67 D HA 0.241 4.877 4.640 -0.008 0.000 0.219 67 D C -1.664 174.589 176.300 -0.078 0.000 1.248 67 D CA -0.473 53.480 54.000 -0.077 0.000 0.861 67 D CB 2.280 43.032 40.800 -0.079 0.000 1.677 67 D HN -0.091 nan 8.370 nan 0.000 0.511 68 V N 3.377 123.187 119.914 -0.174 0.000 2.735 68 V HA 0.733 4.849 4.120 -0.008 0.000 0.310 68 V C -0.438 175.504 176.094 -0.252 0.000 1.061 68 V CA -0.353 61.833 62.300 -0.189 0.000 0.913 68 V CB 1.664 33.334 31.823 -0.255 0.000 1.005 68 V HN 0.489 nan 8.190 nan 0.000 0.428 69 V N 3.100 122.964 119.914 -0.083 0.000 3.166 69 V HA 0.644 4.760 4.120 -0.008 0.000 0.317 69 V C 1.420 177.599 176.094 0.142 0.000 1.136 69 V CA 0.501 62.858 62.300 0.096 0.000 1.035 69 V CB 1.168 33.065 31.823 0.123 0.000 1.110 69 V HN 1.039 nan 8.190 nan 0.000 0.450 70 S N 1.119 116.965 115.700 0.243 0.000 2.380 70 S HA -0.201 4.264 4.470 -0.008 0.000 0.229 70 S C 1.854 176.494 174.600 0.066 0.000 1.043 70 S CA 2.562 60.873 58.200 0.185 0.000 1.038 70 S CB -0.759 62.465 63.200 0.040 0.000 0.872 70 S HN 1.646 nan 8.310 nan 0.000 0.456 71 A N 0.750 123.577 122.820 0.011 0.000 2.119 71 A HA 0.111 4.427 4.320 -0.008 0.000 0.217 71 A C 0.606 178.168 177.584 -0.038 0.000 1.153 71 A CA 0.489 52.510 52.037 -0.027 0.000 0.692 71 A CB -0.452 18.514 19.000 -0.057 0.000 0.799 71 A HN 0.536 nan 8.150 nan 0.000 0.458 72 D N 0.655 121.036 120.400 -0.032 0.000 2.450 72 D HA 0.278 4.913 4.640 -0.008 0.000 0.247 72 D C 0.032 176.325 176.300 -0.011 0.000 1.162 72 D CA 0.742 54.715 54.000 -0.045 0.000 0.879 72 D CB 0.662 41.478 40.800 0.026 0.000 1.163 72 D HN 0.344 nan 8.370 nan 0.000 0.472 73 Q N 1.914 121.682 119.800 -0.054 0.000 2.331 73 Q HA 0.333 4.668 4.340 -0.008 0.000 0.267 73 Q C -1.755 174.221 176.000 -0.040 0.000 1.006 73 Q CA -0.614 55.185 55.803 -0.005 0.000 0.818 73 Q CB 0.915 29.654 28.738 0.002 0.000 1.276 73 Q HN 0.355 nan 8.270 nan 0.000 0.450 74 Y N 1.004 121.334 120.300 0.051 0.000 2.387 74 Y HA 0.480 5.025 4.550 -0.009 0.000 0.336 74 Y C 0.042 176.024 175.900 0.138 0.000 1.067 74 Y CA -0.507 57.674 58.100 0.135 0.000 1.114 74 Y CB 2.240 40.841 38.460 0.235 0.000 1.208 74 Y HN 0.476 nan 8.280 nan 0.000 0.458 75 T N 5.018 119.718 114.554 0.244 0.000 2.806 75 T HA 0.535 4.881 4.350 -0.008 0.000 0.290 75 T C -0.571 174.237 174.700 0.180 0.000 0.966 75 T CA -0.520 61.663 62.100 0.139 0.000 1.060 75 T CB 0.214 69.108 68.868 0.043 0.000 0.927 75 T HN 0.335 nan 8.240 nan 0.000 0.485 76 L N 3.239 124.502 121.223 0.066 0.000 2.362 76 L HA 0.559 4.894 4.340 -0.008 0.000 0.275 76 L C -0.741 176.048 176.870 -0.135 0.000 0.998 76 L CA -0.775 54.077 54.840 0.019 0.000 0.820 76 L CB 1.845 43.921 42.059 0.027 0.000 1.270 76 L HN 0.642 nan 8.230 nan 0.000 0.415 77 D N 2.997 123.334 120.400 -0.106 0.000 2.863 77 D HA 0.464 5.099 4.640 -0.008 0.000 0.245 77 D C -1.274 174.979 176.300 -0.078 0.000 1.211 77 D CA -0.370 53.553 54.000 -0.129 0.000 0.888 77 D CB 2.693 43.408 40.800 -0.142 0.000 1.483 77 D HN 0.094 nan 8.370 nan 0.000 0.533 78 L N 3.301 124.519 121.223 -0.009 0.000 2.276 78 L HA 0.609 4.945 4.340 -0.008 0.000 0.286 78 L C -1.684 175.318 176.870 0.220 0.000 1.024 78 L CA -0.521 54.326 54.840 0.011 0.000 0.826 78 L CB 0.276 42.240 42.059 -0.158 0.000 1.211 78 L HN 0.351 nan 8.230 nan 0.000 0.422 79 W N 3.436 124.693 121.300 -0.073 0.000 2.516 79 W HA 0.709 5.365 4.660 -0.006 0.000 0.343 79 W C 0.547 176.997 176.519 -0.116 0.000 1.094 79 W CA -0.166 57.134 57.345 -0.075 0.000 1.250 79 W CB 1.887 31.316 29.460 -0.051 0.000 1.308 79 W HN 0.737 nan 8.180 nan 0.000 0.588 80 A N 1.325 124.111 122.820 -0.057 0.000 2.051 80 A HA 0.446 4.762 4.320 -0.008 0.000 0.218 80 A C 1.468 178.971 177.584 -0.135 0.000 1.575 80 A CA 1.370 53.245 52.037 -0.270 0.000 0.700 80 A CB -0.762 17.878 19.000 -0.600 0.000 1.245 80 A HN 0.682 nan 8.150 nan 0.000 0.536 81 G N -1.839 106.862 108.800 -0.164 0.000 2.535 81 G HA2 0.287 4.243 3.960 -0.008 0.000 0.200 81 G HA3 0.287 4.243 3.960 -0.008 0.000 0.200 81 G C 1.146 175.869 174.900 -0.295 0.000 1.388 81 G CA 0.722 45.766 45.100 -0.092 0.000 0.720 81 G HN 0.376 nan 8.290 nan 0.000 0.598 82 Q N -0.094 119.464 119.800 -0.403 0.000 2.211 82 Q HA 0.137 4.472 4.340 -0.008 0.000 0.242 82 Q C 0.152 175.784 176.000 -0.613 0.000 0.825 82 Q CA -0.138 55.293 55.803 -0.619 0.000 0.951 82 Q CB 0.847 29.390 28.738 -0.326 0.000 1.130 82 Q HN 0.640 nan 8.270 nan 0.000 0.496 83 Q N 1.263 120.808 119.800 -0.425 0.000 2.337 83 Q HA 0.334 4.669 4.340 -0.008 0.000 0.255 83 Q C -0.556 175.238 176.000 -0.344 0.000 0.997 83 Q CA -0.477 55.149 55.803 -0.296 0.000 0.925 83 Q CB 0.837 29.497 28.738 -0.131 0.000 1.212 83 Q HN 0.027 nan 8.270 nan 0.000 0.436 84 L N 5.043 126.070 121.223 -0.327 0.000 2.456 84 L HA 0.061 4.396 4.340 -0.008 0.000 0.277 84 L C -0.045 176.813 176.870 -0.019 0.000 1.124 84 L CA 0.379 55.126 54.840 -0.155 0.000 0.880 84 L CB 0.115 42.156 42.059 -0.030 0.000 1.192 84 L HN 0.889 nan 8.230 nan 0.000 0.463 85 L N 4.309 125.555 121.223 0.039 0.000 2.004 85 L HA 0.132 4.467 4.340 -0.008 0.000 0.205 85 L C 0.082 177.068 176.870 0.193 0.000 1.089 85 L CA 0.755 55.654 54.840 0.098 0.000 0.756 85 L CB -0.395 41.719 42.059 0.093 0.000 0.900 85 L HN 0.638 nan 8.230 nan 0.000 0.440 86 W N 0.698 121.982 121.300 -0.026 0.000 3.033 86 W HA 0.472 5.129 4.660 -0.006 0.000 0.336 86 W C -1.243 175.256 176.519 -0.033 0.000 1.173 86 W CA -1.080 56.244 57.345 -0.035 0.000 1.185 86 W CB 1.284 30.700 29.460 -0.072 0.000 1.425 86 W HN -0.077 nan 8.180 nan 0.000 0.536 87 K N 3.651 123.380 120.400 -1.118 0.000 2.502 87 K HA 0.936 5.252 4.320 -0.008 0.000 0.257 87 K C -0.720 174.898 176.600 -1.637 0.000 0.938 87 K CA -0.911 54.725 56.287 -1.085 0.000 0.819 87 K CB 2.122 34.349 32.500 -0.455 0.000 1.333 87 K HN 0.719 nan 8.250 nan 0.000 0.434 88 G N 0.477 108.602 108.800 -1.124 0.000 2.682 88 G HA2 0.540 4.495 3.960 -0.008 0.000 0.303 88 G HA3 0.540 4.495 3.960 -0.008 0.000 0.303 88 G C -1.530 173.269 174.900 -0.169 0.000 1.341 88 G CA -0.772 43.946 45.100 -0.637 0.000 0.784 88 G HN 0.505 nan 8.290 nan 0.000 0.497 89 S N -1.271 114.448 115.700 0.032 0.000 2.634 89 S HA 0.838 5.303 4.470 -0.008 0.000 0.296 89 S C -1.773 173.010 174.600 0.306 0.000 1.104 89 S CA -0.402 57.888 58.200 0.150 0.000 0.920 89 S CB 1.815 65.077 63.200 0.103 0.000 1.111 89 S HN 1.043 nan 8.310 nan 0.000 0.493 90 F N 2.076 122.116 119.950 0.149 0.000 2.722 90 F HA 0.441 4.963 4.527 -0.009 0.000 0.336 90 F C -1.178 174.753 175.800 0.218 0.000 1.216 90 F CA -0.574 57.529 58.000 0.172 0.000 1.065 90 F CB 0.993 40.078 39.000 0.141 0.000 1.325 90 F HN 0.462 nan 8.300 nan 0.000 0.524 91 K N 8.723 128.941 120.400 -0.302 0.000 2.299 91 K HA 0.429 4.744 4.320 -0.008 0.000 0.268 91 K C -2.189 174.053 176.600 -0.596 0.000 1.075 91 K CA -1.868 54.221 56.287 -0.331 0.000 0.936 91 K CB 1.409 33.868 32.500 -0.069 0.000 1.228 91 K HN 0.308 nan 8.250 nan 0.000 0.454 92 P HA -0.287 nan 4.420 nan 0.000 0.214 92 P C 1.044 178.359 177.300 0.025 0.000 1.172 92 P CA 1.832 64.655 63.100 -0.461 0.000 0.925 92 P CB 0.116 31.733 31.700 -0.138 0.000 0.793 93 S N -0.483 115.328 115.700 0.184 0.000 2.413 93 S HA -0.268 4.197 4.470 -0.008 0.000 0.237 93 S C 1.820 176.457 174.600 0.062 0.000 1.044 93 S CA 1.411 59.762 58.200 0.252 0.000 1.024 93 S CB -1.217 62.155 63.200 0.287 0.000 0.829 93 S HN 0.249 nan 8.310 nan 0.000 0.475 94 E N 1.231 121.420 120.200 -0.018 0.000 2.047 94 E HA -0.076 4.270 4.350 -0.008 0.000 0.191 94 E C 0.048 176.467 176.600 -0.302 0.000 0.987 94 E CA 1.022 57.319 56.400 -0.173 0.000 0.799 94 E CB -0.152 29.441 29.700 -0.180 0.000 0.752 94 E HN 0.750 nan 8.360 nan 0.000 0.449 95 H N -0.402 118.750 119.070 0.137 0.000 2.632 95 H HA 0.278 4.829 4.556 -0.008 0.000 0.258 95 H C -0.995 174.455 175.328 0.204 0.000 1.278 95 H CA -0.398 55.767 56.048 0.194 0.000 1.352 95 H CB 0.806 30.743 29.762 0.291 0.000 1.418 95 H HN -0.192 nan 8.280 nan 0.000 0.513 96 V N 2.819 122.844 119.914 0.184 0.000 2.398 96 V HA 0.253 4.368 4.120 -0.008 0.000 0.286 96 V C 0.230 176.395 176.094 0.119 0.000 1.026 96 V CA -0.873 61.505 62.300 0.131 0.000 0.868 96 V CB 1.630 33.434 31.823 -0.032 0.000 0.982 96 V HN 0.589 nan 8.190 nan 0.000 0.443 97 K N 5.963 126.448 120.400 0.142 0.000 2.473 97 K HA 0.425 4.740 4.320 -0.008 0.000 0.246 97 K C -2.732 173.953 176.600 0.141 0.000 1.011 97 K CA -1.929 54.434 56.287 0.127 0.000 0.984 97 K CB 1.653 34.228 32.500 0.124 0.000 1.250 97 K HN 0.393 nan 8.250 nan 0.000 0.454 98 P HA -0.074 nan 4.420 nan 0.000 0.265 98 P C -0.859 176.586 177.300 0.242 0.000 1.187 98 P CA 0.054 63.285 63.100 0.219 0.000 0.766 98 P CB 0.404 32.187 31.700 0.137 0.000 0.820 99 R N 3.183 123.860 120.500 0.295 0.000 2.404 99 R HA 0.280 4.615 4.340 -0.008 0.000 0.315 99 R C -0.139 176.233 176.300 0.120 0.000 1.032 99 R CA -0.329 55.822 56.100 0.085 0.000 0.992 99 R CB -0.148 30.042 30.300 -0.184 0.000 0.959 99 R HN 0.549 nan 8.270 nan 0.000 0.428 100 A N 7.398 130.275 122.820 0.095 0.000 2.584 100 A HA 0.108 4.424 4.320 -0.008 0.000 0.239 100 A C -1.888 175.765 177.584 0.116 0.000 1.043 100 A CA -0.818 51.280 52.037 0.102 0.000 0.756 100 A CB -0.244 18.802 19.000 0.076 0.000 0.963 100 A HN 0.681 nan 8.150 nan 0.000 0.511 101 P HA 0.484 nan 4.420 nan 0.000 0.274 101 P C 0.313 177.696 177.300 0.138 0.000 1.246 101 P CA 0.217 63.428 63.100 0.185 0.000 0.795 101 P CB 1.297 33.141 31.700 0.239 0.000 1.006 102 G N -0.390 108.502 108.800 0.153 0.000 2.827 102 G HA2 0.428 4.384 3.960 -0.008 0.000 0.296 102 G HA3 0.428 4.384 3.960 -0.008 0.000 0.296 102 G C -0.906 174.083 174.900 0.148 0.000 1.362 102 G CA -0.920 44.257 45.100 0.129 0.000 0.809 102 G HN 0.433 nan 8.290 nan 0.000 0.522 103 N N -1.455 117.314 118.700 0.115 0.000 2.747 103 N HA -0.143 4.592 4.740 -0.008 0.000 0.249 103 N C 0.019 175.610 175.510 0.135 0.000 1.107 103 N CA 0.631 53.744 53.050 0.105 0.000 0.707 103 N CB -1.434 37.108 38.487 0.091 0.000 1.054 103 N HN 0.561 nan 8.380 nan 0.000 0.555 104 L N 0.994 122.306 121.223 0.148 0.000 2.418 104 L HA 0.243 4.579 4.340 -0.008 0.000 0.274 104 L C 0.414 177.336 176.870 0.086 0.000 1.135 104 L CA 0.405 55.348 54.840 0.172 0.000 0.870 104 L CB 0.242 42.385 42.059 0.141 0.000 1.154 104 L HN 0.405 nan 8.230 nan 0.000 0.462 105 T N 1.815 116.410 114.554 0.068 0.000 2.900 105 T HA 0.600 4.945 4.350 -0.008 0.000 0.295 105 T C -0.500 174.032 174.700 -0.280 0.000 1.044 105 T CA -0.772 61.255 62.100 -0.121 0.000 0.995 105 T CB 1.945 70.712 68.868 -0.169 0.000 1.072 105 T HN 0.202 nan 8.240 nan 0.000 0.473 106 V N 2.856 122.489 119.914 -0.469 0.000 2.532 106 V HA 0.609 4.724 4.120 -0.008 0.000 0.295 106 V C -0.756 174.930 176.094 -0.680 0.000 1.041 106 V CA -0.702 61.277 62.300 -0.536 0.000 0.926 106 V CB 1.162 32.536 31.823 -0.748 0.000 0.992 106 V HN 1.045 nan 8.190 nan 0.000 0.457 107 H N 0.370 119.295 119.070 -0.243 0.000 2.851 107 H HA 0.549 5.101 4.556 -0.008 0.000 0.372 107 H C -0.289 174.944 175.328 -0.159 0.000 1.158 107 H CA -0.625 55.328 56.048 -0.159 0.000 1.159 107 H CB 1.771 31.462 29.762 -0.117 0.000 1.757 107 H HN 0.552 nan 8.280 nan 0.000 0.546 108 T N 2.760 117.319 114.554 0.008 0.000 2.929 108 T HA 0.179 4.525 4.350 -0.008 0.000 0.331 108 T C -0.530 174.167 174.700 -0.004 0.000 1.120 108 T CA -0.751 61.340 62.100 -0.015 0.000 0.973 108 T CB -0.252 68.603 68.868 -0.022 0.000 1.036 108 T HN 0.412 nan 8.240 nan 0.000 0.502 109 Q N 2.606 122.398 119.800 -0.014 0.000 2.382 109 Q HA 0.354 4.689 4.340 -0.008 0.000 0.229 109 Q C 0.651 176.641 176.000 -0.018 0.000 1.006 109 Q CA -0.376 55.413 55.803 -0.023 0.000 0.916 109 Q CB 1.517 30.230 28.738 -0.041 0.000 1.235 109 Q HN 0.536 nan 8.270 nan 0.000 0.512 110 V N 0.591 120.495 119.914 -0.017 0.000 3.698 110 V HA 0.036 4.151 4.120 -0.008 0.000 0.280 110 V C 1.024 177.110 176.094 -0.015 0.000 0.995 110 V CA 0.472 62.764 62.300 -0.012 0.000 1.000 110 V CB 0.681 32.497 31.823 -0.011 0.000 1.248 110 V HN 1.149 nan 8.190 nan 0.000 0.429 111 S N -1.281 114.413 115.700 -0.010 0.000 3.361 111 S HA -0.276 4.190 4.470 -0.008 0.000 0.288 111 S C 0.337 174.932 174.600 -0.008 0.000 1.269 111 S CA 1.537 59.730 58.200 -0.010 0.000 0.976 111 S CB -2.528 60.663 63.200 -0.016 0.000 1.162 111 S HN 1.718 nan 8.310 nan 0.000 0.643 112 D N -0.349 120.049 120.400 -0.005 0.000 2.907 112 D HA -0.138 4.498 4.640 -0.008 0.000 0.226 112 D C -0.017 176.280 176.300 -0.006 0.000 1.141 112 D CA 1.876 55.877 54.000 0.001 0.000 0.779 112 D CB -1.432 39.371 40.800 0.005 0.000 1.095 112 D HN 1.391 nan 8.370 nan 0.000 0.430 113 T N -1.894 112.651 114.554 -0.016 0.000 2.861 113 T HA 0.599 4.944 4.350 -0.008 0.000 0.287 113 T C -0.492 174.185 174.700 -0.038 0.000 1.003 113 T CA -1.070 61.013 62.100 -0.029 0.000 0.977 113 T CB 2.051 70.897 68.868 -0.037 0.000 0.996 113 T HN 0.193 nan 8.240 nan 0.000 0.448 114 L N 3.431 124.622 121.223 -0.053 0.000 2.280 114 L HA 0.699 5.035 4.340 -0.008 0.000 0.287 114 L C -1.083 175.729 176.870 -0.097 0.000 1.023 114 L CA -0.988 53.804 54.840 -0.080 0.000 0.819 114 L CB 1.104 43.112 42.059 -0.084 0.000 1.212 114 L HN 0.787 nan 8.230 nan 0.000 0.420 115 L N 5.954 127.131 121.223 -0.077 0.000 2.272 115 L HA 0.605 4.940 4.340 -0.008 0.000 0.289 115 L C -1.382 175.515 176.870 0.044 0.000 1.032 115 L CA -0.076 54.727 54.840 -0.063 0.000 0.810 115 L CB 1.142 43.119 42.059 -0.136 0.000 1.205 115 L HN 0.540 nan 8.230 nan 0.000 0.422 116 L N 4.823 126.071 121.223 0.043 0.000 2.313 116 L HA 0.690 5.025 4.340 -0.008 0.000 0.283 116 L C -0.159 176.828 176.870 0.195 0.000 1.013 116 L CA -0.078 54.853 54.840 0.150 0.000 0.816 116 L CB 1.974 44.105 42.059 0.120 0.000 1.236 116 L HN 0.568 nan 8.230 nan 0.000 0.419 117 T N 1.272 115.978 114.554 0.253 0.000 2.848 117 T HA 0.638 4.984 4.350 -0.008 0.000 0.285 117 T C -0.954 173.837 174.700 0.152 0.000 0.995 117 T CA -0.590 61.503 62.100 -0.012 0.000 0.970 117 T CB 0.995 69.781 68.868 -0.135 0.000 0.976 117 T HN 0.600 nan 8.240 nan 0.000 0.441 118 W N 1.247 122.504 121.300 -0.073 0.000 2.967 118 W HA 0.805 5.460 4.660 -0.008 0.000 0.342 118 W C -0.571 175.886 176.519 -0.103 0.000 1.162 118 W CA -1.271 56.024 57.345 -0.085 0.000 1.085 118 W CB 0.644 30.023 29.460 -0.134 0.000 1.460 118 W HN 0.629 nan 8.180 nan 0.000 0.584 119 S N 0.897 116.684 115.700 0.145 0.000 2.503 119 S HA 0.345 4.810 4.470 -0.008 0.000 0.301 119 S C -0.754 173.964 174.600 0.196 0.000 1.087 119 S CA -0.856 57.383 58.200 0.066 0.000 1.042 119 S CB 1.400 64.649 63.200 0.081 0.000 1.043 119 S HN 0.573 nan 8.310 nan 0.000 0.489 120 N N 3.389 122.198 118.700 0.182 0.000 2.438 120 N HA 0.215 4.951 4.740 -0.008 0.000 0.267 120 N C -1.074 174.597 175.510 0.267 0.000 1.222 120 N CA -1.854 51.374 53.050 0.296 0.000 0.930 120 N CB 0.597 39.168 38.487 0.139 0.000 1.083 120 N HN 0.464 nan 8.380 nan 0.000 0.476 121 P HA -0.119 nan 4.420 nan 0.000 0.225 121 P C -0.506 176.771 177.300 -0.039 0.000 1.148 121 P CA 1.147 64.298 63.100 0.084 0.000 0.779 121 P CB 0.055 31.764 31.700 0.016 0.000 0.780 122 Y N 1.127 121.527 120.300 0.167 0.000 2.419 122 Y HA 0.399 4.944 4.550 -0.008 0.000 0.328 122 Y C -1.689 174.387 175.900 0.294 0.000 1.162 122 Y CA -2.794 55.420 58.100 0.191 0.000 1.174 122 Y CB 0.674 39.245 38.460 0.184 0.000 1.228 122 Y HN -0.147 nan 8.280 nan 0.000 0.473 123 P HA 0.095 nan 4.420 nan 0.000 0.276 123 P C -2.324 174.992 177.300 0.027 0.000 1.244 123 P CA -1.789 61.408 63.100 0.161 0.000 0.801 123 P CB 1.027 32.765 31.700 0.063 0.000 1.006 124 P HA -0.132 nan 4.420 nan 0.000 0.231 124 P C 0.379 177.468 177.300 -0.351 0.000 1.158 124 P CA 1.314 63.883 63.100 -0.885 0.000 0.763 124 P CB -0.265 31.040 31.700 -0.659 0.000 0.805 125 D N -3.034 117.276 120.400 -0.150 0.000 2.395 125 D HA 0.005 4.640 4.640 -0.008 0.000 0.213 125 D C 0.547 176.803 176.300 -0.074 0.000 1.110 125 D CA -0.543 53.406 54.000 -0.084 0.000 0.835 125 D CB -0.586 40.163 40.800 -0.086 0.000 0.965 125 D HN -0.149 nan 8.370 nan 0.000 0.505 126 N N 0.443 119.153 118.700 0.018 0.000 2.520 126 N HA -0.043 4.692 4.740 -0.008 0.000 0.273 126 N C 0.011 175.573 175.510 0.086 0.000 1.155 126 N CA -0.212 52.861 53.050 0.038 0.000 0.967 126 N CB 0.523 39.148 38.487 0.229 0.000 1.092 126 N HN 0.017 nan 8.380 nan 0.000 0.457 127 Y N 2.131 122.491 120.300 0.100 0.000 2.651 127 Y HA -0.056 4.489 4.550 -0.008 0.000 0.296 127 Y C 1.796 177.599 175.900 -0.162 0.000 1.150 127 Y CA 0.628 58.767 58.100 0.064 0.000 1.348 127 Y CB -0.048 38.547 38.460 0.225 0.000 0.983 127 Y HN 0.490 nan 8.280 nan 0.000 0.555 128 L N -2.970 118.170 121.223 -0.137 0.000 2.470 128 L HA -0.094 4.242 4.340 -0.008 0.000 0.219 128 L C 2.041 178.817 176.870 -0.157 0.000 1.071 128 L CA 0.200 54.787 54.840 -0.422 0.000 0.850 128 L CB -0.595 40.941 42.059 -0.871 0.000 1.040 128 L HN 0.077 nan 8.230 nan 0.000 0.475 129 Y N 2.188 122.421 120.300 -0.112 0.000 2.133 129 Y HA -0.383 4.162 4.550 -0.008 0.000 0.279 129 Y C 1.978 177.905 175.900 0.046 0.000 1.209 129 Y CA 2.290 60.400 58.100 0.018 0.000 1.152 129 Y CB -0.158 38.353 38.460 0.085 0.000 0.961 129 Y HN 0.241 nan 8.280 nan 0.000 0.512 130 N N -1.657 117.215 118.700 0.286 0.000 2.412 130 N HA -0.004 4.732 4.740 -0.008 0.000 0.184 130 N C 0.270 175.752 175.510 -0.048 0.000 1.101 130 N CA 0.786 53.922 53.050 0.144 0.000 0.881 130 N CB -0.020 38.562 38.487 0.159 0.000 0.969 130 N HN 0.455 nan 8.380 nan 0.000 0.459 131 H N -0.869 118.101 119.070 -0.166 0.000 2.594 131 H HA 0.317 4.869 4.556 -0.007 0.000 0.279 131 H C -0.092 175.007 175.328 -0.383 0.000 1.042 131 H CA -0.366 55.540 56.048 -0.236 0.000 1.177 131 H CB 0.358 30.009 29.762 -0.185 0.000 1.524 131 H HN 0.028 nan 8.280 nan 0.000 0.537 132 L N 2.616 123.657 121.223 -0.303 0.000 2.361 132 L HA 0.171 4.507 4.340 -0.008 0.000 0.278 132 L C 0.085 176.584 176.870 -0.620 0.000 1.113 132 L CA -0.082 54.466 54.840 -0.486 0.000 0.849 132 L CB 0.522 42.293 42.059 -0.480 0.000 1.155 132 L HN 0.262 nan 8.230 nan 0.000 0.452 133 T N 0.165 114.376 114.554 -0.573 0.000 2.809 133 T HA 0.471 4.816 4.350 -0.008 0.000 0.296 133 T C -0.342 174.283 174.700 -0.125 0.000 1.015 133 T CA -0.722 61.160 62.100 -0.364 0.000 0.954 133 T CB 0.492 69.242 68.868 -0.197 0.000 0.950 133 T HN 0.195 nan 8.240 nan 0.000 0.450 134 Y N 1.629 122.052 120.300 0.205 0.000 2.289 134 Y HA 0.586 5.131 4.550 -0.008 0.000 0.332 134 Y C 0.850 176.903 175.900 0.255 0.000 1.324 134 Y CA -1.206 57.028 58.100 0.224 0.000 1.478 134 Y CB 0.750 39.261 38.460 0.085 0.000 1.378 134 Y HN 0.922 nan 8.280 nan 0.000 0.558 135 A N 0.702 123.699 122.820 0.294 0.000 2.768 135 A HA 0.557 4.873 4.320 -0.008 0.000 0.299 135 A C -1.249 176.386 177.584 0.085 0.000 1.171 135 A CA -0.612 51.525 52.037 0.167 0.000 0.759 135 A CB -0.352 18.648 19.000 -0.000 0.000 1.267 135 A HN 0.477 nan 8.150 nan 0.000 0.421 136 V N 2.025 122.000 119.914 0.101 0.000 2.843 136 V HA 0.241 4.356 4.120 -0.008 0.000 0.305 136 V C 0.395 176.665 176.094 0.293 0.000 1.065 136 V CA -0.340 62.029 62.300 0.115 0.000 1.116 136 V CB 1.121 32.982 31.823 0.064 0.000 0.968 136 V HN 0.824 nan 8.190 nan 0.000 0.487 137 N N 3.398 122.287 118.700 0.316 0.000 2.549 137 N HA 0.434 5.169 4.740 -0.008 0.000 0.281 137 N C -1.297 174.459 175.510 0.409 0.000 1.084 137 N CA -0.365 52.870 53.050 0.308 0.000 0.862 137 N CB 1.213 39.748 38.487 0.080 0.000 1.333 137 N HN 0.610 nan 8.380 nan 0.000 0.523 138 I N 3.256 124.091 120.570 0.441 0.000 2.377 138 I HA 0.529 4.694 4.170 -0.008 0.000 0.293 138 I C -0.542 175.876 176.117 0.503 0.000 0.987 138 I CA -0.870 60.694 61.300 0.439 0.000 1.185 138 I CB 0.961 39.192 38.000 0.384 0.000 1.341 138 I HN 0.519 nan 8.210 nan 0.000 0.455 139 W N 4.752 126.171 121.300 0.199 0.000 3.075 139 W HA 0.681 5.336 4.660 -0.008 0.000 0.334 139 W C -1.428 175.219 176.519 0.213 0.000 1.243 139 W CA -1.030 56.434 57.345 0.198 0.000 1.170 139 W CB 0.965 30.496 29.460 0.118 0.000 1.452 139 W HN 0.326 nan 8.180 nan 0.000 0.572 140 S N 1.505 117.361 115.700 0.260 0.000 2.554 140 S HA 0.182 4.647 4.470 -0.008 0.000 0.278 140 S C 0.946 175.540 174.600 -0.010 0.000 1.242 140 S CA -0.268 57.875 58.200 -0.095 0.000 1.051 140 S CB 1.141 64.295 63.200 -0.077 0.000 0.986 140 S HN 0.622 nan 8.310 nan 0.000 0.502 141 E N 3.210 123.290 120.200 -0.201 0.000 2.005 141 E HA -0.129 4.217 4.350 -0.008 0.000 0.198 141 E C 0.773 177.385 176.600 0.021 0.000 1.010 141 E CA 1.302 57.659 56.400 -0.072 0.000 0.825 141 E CB -0.267 29.336 29.700 -0.162 0.000 0.769 141 E HN 0.639 nan 8.360 nan 0.000 0.456 142 N N 1.216 119.890 118.700 -0.042 0.000 2.314 142 N HA -0.032 4.703 4.740 -0.008 0.000 0.200 142 N C -0.550 174.962 175.510 0.003 0.000 1.135 142 N CA 0.269 53.308 53.050 -0.017 0.000 0.835 142 N CB 0.368 38.830 38.487 -0.042 0.000 0.989 142 N HN 0.041 nan 8.380 nan 0.000 0.478 143 D N -0.060 120.357 120.400 0.028 0.000 2.412 143 D HA 0.233 4.869 4.640 -0.008 0.000 0.276 143 D C -1.974 174.407 176.300 0.135 0.000 1.196 143 D CA -1.736 52.300 54.000 0.059 0.000 0.905 143 D CB 1.604 42.426 40.800 0.038 0.000 1.081 143 D HN -0.034 nan 8.370 nan 0.000 0.502 144 P HA -0.008 nan 4.420 nan 0.000 0.230 144 P C 0.977 178.408 177.300 0.218 0.000 1.158 144 P CA 0.460 63.634 63.100 0.124 0.000 0.769 144 P CB 0.437 32.144 31.700 0.012 0.000 0.807 145 A N -0.399 122.546 122.820 0.209 0.000 2.067 145 A HA -0.084 4.231 4.320 -0.008 0.000 0.217 145 A C 1.485 179.207 177.584 0.230 0.000 1.156 145 A CA 0.879 53.076 52.037 0.268 0.000 0.683 145 A CB -1.087 17.996 19.000 0.137 0.000 0.808 145 A HN 0.062 nan 8.150 nan 0.000 0.455 146 D N 0.150 120.674 120.400 0.207 0.000 3.008 146 D HA 0.253 4.889 4.640 -0.008 0.000 0.242 146 D C -0.189 176.270 176.300 0.265 0.000 1.222 146 D CA -0.231 53.870 54.000 0.169 0.000 0.883 146 D CB -0.708 40.198 40.800 0.176 0.000 1.110 146 D HN 0.389 nan 8.370 nan 0.000 0.455 147 F N -0.977 119.054 119.950 0.135 0.000 2.422 147 F HA 0.680 5.202 4.527 -0.008 0.000 0.333 147 F C -0.275 175.579 175.800 0.091 0.000 1.095 147 F CA -1.155 56.934 58.000 0.149 0.000 1.038 147 F CB 1.068 40.093 39.000 0.042 0.000 1.156 147 F HN -0.323 nan 8.300 nan 0.000 0.483 148 R N 4.037 124.620 120.500 0.139 0.000 2.673 148 R HA 0.666 5.001 4.340 -0.008 0.000 0.281 148 R C -1.732 174.622 176.300 0.091 0.000 0.991 148 R CA -1.073 55.001 56.100 -0.044 0.000 0.896 148 R CB 2.746 33.021 30.300 -0.041 0.000 1.201 148 R HN 0.973 nan 8.270 nan 0.000 0.457 149 I N 2.405 122.928 120.570 -0.078 0.000 2.439 149 I HA 0.371 4.537 4.170 -0.008 0.000 0.285 149 I C -1.573 174.473 176.117 -0.118 0.000 1.021 149 I CA -0.687 60.636 61.300 0.037 0.000 1.091 149 I CB 0.873 38.945 38.000 0.120 0.000 1.242 149 I HN 0.585 nan 8.210 nan 0.000 0.439 150 Y N 6.047 126.432 120.300 0.143 0.000 2.331 150 Y HA 0.418 4.963 4.550 -0.008 0.000 0.338 150 Y C 0.136 176.140 175.900 0.173 0.000 0.992 150 Y CA -0.613 57.578 58.100 0.152 0.000 1.121 150 Y CB 1.254 39.810 38.460 0.160 0.000 1.184 150 Y HN 0.422 nan 8.280 nan 0.000 0.469 151 Q N 2.622 122.606 119.800 0.307 0.000 2.288 151 Q HA 0.372 4.707 4.340 -0.008 0.000 0.254 151 Q C -0.875 175.305 176.000 0.301 0.000 0.932 151 Q CA -0.443 55.535 55.803 0.292 0.000 0.902 151 Q CB 2.179 31.071 28.738 0.257 0.000 1.203 151 Q HN 0.459 nan 8.270 nan 0.000 0.415 152 V N 2.779 122.851 119.914 0.262 0.000 2.378 152 V HA 0.208 4.324 4.120 -0.008 0.000 0.288 152 V C 0.639 176.733 176.094 0.001 0.000 1.016 152 V CA -0.240 62.112 62.300 0.086 0.000 0.840 152 V CB 1.572 33.465 31.823 0.116 0.000 0.994 152 V HN 0.852 nan 8.190 nan 0.000 0.431 153 T N 2.478 117.027 114.554 -0.009 0.000 3.023 153 T HA 0.140 4.485 4.350 -0.008 0.000 0.249 153 T C 0.564 175.273 174.700 0.014 0.000 1.050 153 T CA 0.340 62.455 62.100 0.026 0.000 1.088 153 T CB -0.072 68.862 68.868 0.110 0.000 0.946 153 T HN 0.636 nan 8.240 nan 0.000 0.480 154 Y N 0.845 121.210 120.300 0.109 0.000 2.335 154 Y HA 0.470 5.015 4.550 -0.008 0.000 0.348 154 Y C 1.554 177.506 175.900 0.088 0.000 1.280 154 Y CA -1.588 56.556 58.100 0.073 0.000 1.504 154 Y CB -0.015 38.483 38.460 0.064 0.000 1.366 154 Y HN -0.158 nan 8.280 nan 0.000 0.621 155 L N 0.205 121.547 121.223 0.198 0.000 2.131 155 L HA 0.090 4.425 4.340 -0.008 0.000 0.206 155 L C 0.677 177.619 176.870 0.120 0.000 1.087 155 L CA 1.161 56.062 54.840 0.100 0.000 0.767 155 L CB -0.697 41.412 42.059 0.084 0.000 0.917 155 L HN 0.793 nan 8.230 nan 0.000 0.441 156 E N 1.182 121.505 120.200 0.205 0.000 2.417 156 E HA 0.046 4.391 4.350 -0.008 0.000 0.261 156 E C -2.191 174.362 176.600 -0.080 0.000 1.000 156 E CA -2.091 54.366 56.400 0.094 0.000 0.919 156 E CB 0.692 30.479 29.700 0.146 0.000 0.955 156 E HN 0.110 nan 8.360 nan 0.000 0.455 157 P HA 0.129 nan 4.420 nan 0.000 0.220 157 P C -1.520 174.619 177.300 -1.936 0.000 1.806 157 P CA -0.136 62.263 63.100 -1.168 0.000 0.976 157 P CB -0.137 30.926 31.700 -1.061 0.000 1.952 158 S N 0.850 115.827 115.700 -1.204 0.000 2.566 158 S HA 0.624 5.089 4.470 -0.008 0.000 0.273 158 S C -1.238 173.313 174.600 -0.082 0.000 1.157 158 S CA -0.898 56.827 58.200 -0.791 0.000 0.938 158 S CB 1.216 64.180 63.200 -0.394 0.000 1.087 158 S HN 0.071 nan 8.310 nan 0.000 0.474 159 L N 2.141 123.463 121.223 0.166 0.000 2.334 159 L HA 0.762 5.097 4.340 -0.008 0.000 0.276 159 L C -0.289 176.629 176.870 0.079 0.000 1.014 159 L CA -0.580 54.431 54.840 0.284 0.000 0.815 159 L CB 1.757 44.043 42.059 0.378 0.000 1.268 159 L HN 0.947 nan 8.230 nan 0.000 0.428 160 R N 5.906 126.416 120.500 0.016 0.000 2.407 160 R HA 0.495 4.830 4.340 -0.008 0.000 0.298 160 R C -0.619 175.621 176.300 -0.099 0.000 1.166 160 R CA -0.531 55.536 56.100 -0.056 0.000 1.006 160 R CB 0.453 30.718 30.300 -0.058 0.000 1.145 160 R HN 0.848 nan 8.270 nan 0.000 0.538 161 I N -0.031 120.438 120.570 -0.168 0.000 3.244 161 I HA 0.681 4.847 4.170 -0.008 0.000 0.314 161 I C -0.111 175.955 176.117 -0.086 0.000 1.043 161 I CA -0.811 60.373 61.300 -0.193 0.000 1.099 161 I CB 1.281 39.086 38.000 -0.326 0.000 1.449 161 I HN 0.428 nan 8.210 nan 0.000 0.625 162 A N 1.697 124.492 122.820 -0.042 0.000 2.305 162 A HA 0.708 5.023 4.320 -0.008 0.000 0.322 162 A C 0.976 178.560 177.584 0.001 0.000 1.187 162 A CA -0.200 51.830 52.037 -0.012 0.000 0.825 162 A CB 1.107 20.112 19.000 0.008 0.000 1.164 162 A HN 1.073 nan 8.150 nan 0.000 0.498 163 A N 1.749 124.574 122.820 0.008 0.000 1.986 163 A HA -0.132 4.184 4.320 -0.008 0.000 0.220 163 A C 2.369 179.972 177.584 0.032 0.000 1.171 163 A CA 2.439 54.492 52.037 0.027 0.000 0.640 163 A CB -0.894 18.125 19.000 0.033 0.000 0.811 163 A HN 1.646 nan 8.150 nan 0.000 0.451 164 S N -0.098 115.619 115.700 0.028 0.000 2.461 164 S HA -0.170 4.296 4.470 -0.008 0.000 0.246 164 S C 1.667 176.290 174.600 0.038 0.000 1.007 164 S CA 2.211 60.431 58.200 0.033 0.000 0.976 164 S CB -0.805 62.412 63.200 0.028 0.000 0.763 164 S HN 0.884 nan 8.310 nan 0.000 0.508 165 T N -0.760 113.815 114.554 0.034 0.000 3.163 165 T HA 0.455 4.801 4.350 -0.008 0.000 0.252 165 T C 0.176 174.881 174.700 0.008 0.000 1.056 165 T CA -0.496 61.627 62.100 0.038 0.000 0.947 165 T CB -0.255 68.654 68.868 0.068 0.000 1.016 165 T HN 0.292 nan 8.240 nan 0.000 0.554 166 L N 0.958 122.189 121.223 0.014 0.000 2.385 166 L HA 0.596 4.931 4.340 -0.008 0.000 0.273 166 L C -0.757 176.210 176.870 0.162 0.000 0.990 166 L CA -1.344 53.503 54.840 0.013 0.000 0.821 166 L CB 2.323 44.334 42.059 -0.080 0.000 1.279 166 L HN -0.110 nan 8.230 nan 0.000 0.412 167 K N 1.737 122.317 120.400 0.301 0.000 2.312 167 K HA 0.253 4.569 4.320 -0.008 0.000 0.287 167 K C 0.003 176.709 176.600 0.175 0.000 1.062 167 K CA 0.062 56.464 56.287 0.192 0.000 0.934 167 K CB 1.341 33.921 32.500 0.134 0.000 1.027 167 K HN 0.392 nan 8.250 nan 0.000 0.478 168 S N 1.676 117.446 115.700 0.117 0.000 2.579 168 S HA 0.376 4.842 4.470 -0.008 0.000 0.275 168 S C 1.201 175.842 174.600 0.068 0.000 1.345 168 S CA 0.730 58.994 58.200 0.106 0.000 1.031 168 S CB 0.214 63.467 63.200 0.088 0.000 0.892 168 S HN 0.904 nan 8.310 nan 0.000 0.529 169 G N 2.374 111.233 108.800 0.098 0.000 2.168 169 G HA2 -0.221 3.734 3.960 -0.008 0.000 0.263 169 G HA3 -0.221 3.734 3.960 -0.008 0.000 0.263 169 G C 0.024 174.885 174.900 -0.066 0.000 0.977 169 G CA 0.518 45.637 45.100 0.032 0.000 0.659 169 G HN 0.668 nan 8.290 nan 0.000 0.533 170 I N 0.640 121.151 120.570 -0.098 0.000 2.530 170 I HA 0.470 4.635 4.170 -0.008 0.000 0.297 170 I C 0.542 176.380 176.117 -0.464 0.000 1.011 170 I CA -0.802 60.321 61.300 -0.295 0.000 1.107 170 I CB 2.036 39.816 38.000 -0.366 0.000 1.285 170 I HN 0.123 nan 8.210 nan 0.000 0.436 171 S N 4.880 120.273 115.700 -0.512 0.000 2.545 171 S HA 0.432 4.897 4.470 -0.008 0.000 0.275 171 S C -1.161 172.895 174.600 -0.908 0.000 1.299 171 S CA 0.016 57.887 58.200 -0.548 0.000 1.048 171 S CB 0.170 63.151 63.200 -0.365 0.000 0.938 171 S HN 0.310 nan 8.310 nan 0.000 0.496 172 Y N 2.768 122.570 120.300 -0.830 0.000 2.462 172 Y HA 0.565 5.110 4.550 -0.008 0.000 0.346 172 Y C 0.492 175.674 175.900 -1.197 0.000 0.976 172 Y CA -0.902 56.517 58.100 -1.134 0.000 1.044 172 Y CB 1.768 39.282 38.460 -1.577 0.000 1.230 172 Y HN 0.568 nan 8.280 nan 0.000 0.455 173 R N 1.539 121.499 120.500 -0.901 0.000 2.670 173 R HA 0.917 5.252 4.340 -0.008 0.000 0.289 173 R C -1.315 174.742 176.300 -0.406 0.000 0.965 173 R CA -1.231 54.383 56.100 -0.811 0.000 0.899 173 R CB 2.113 31.500 30.300 -1.523 0.000 1.173 173 R HN 0.709 nan 8.270 nan 0.000 0.456 174 A N 2.832 125.717 122.820 0.109 0.000 2.359 174 A HA 0.595 4.911 4.320 -0.008 0.000 0.303 174 A C -0.809 176.922 177.584 0.245 0.000 1.066 174 A CA -0.916 51.283 52.037 0.269 0.000 0.730 174 A CB 1.084 20.266 19.000 0.303 0.000 1.211 174 A HN 0.874 nan 8.150 nan 0.000 0.439 175 R N 0.951 121.640 120.500 0.314 0.000 2.795 175 R HA 0.890 5.226 4.340 -0.008 0.000 0.275 175 R C -1.633 174.905 176.300 0.396 0.000 0.981 175 R CA -0.745 55.537 56.100 0.304 0.000 0.917 175 R CB 2.037 32.498 30.300 0.268 0.000 1.202 175 R HN 0.584 nan 8.270 nan 0.000 0.469 176 V N 1.467 121.594 119.914 0.354 0.000 3.040 176 V HA 0.735 4.850 4.120 -0.008 0.000 0.312 176 V C -1.410 174.694 176.094 0.017 0.000 1.115 176 V CA -0.946 61.438 62.300 0.140 0.000 0.998 176 V CB 2.344 33.919 31.823 -0.412 0.000 1.042 176 V HN 0.974 nan 8.190 nan 0.000 0.433 177 R N 4.048 124.400 120.500 -0.246 0.000 2.626 177 R HA 0.908 5.243 4.340 -0.008 0.000 0.274 177 R C -1.109 175.297 176.300 0.176 0.000 1.031 177 R CA -0.491 55.454 56.100 -0.259 0.000 0.898 177 R CB 1.944 31.686 30.300 -0.930 0.000 1.222 177 R HN 0.918 nan 8.270 nan 0.000 0.455 178 A N 2.828 125.839 122.820 0.319 0.000 2.330 178 A HA 0.863 5.178 4.320 -0.008 0.000 0.329 178 A C -1.314 176.474 177.584 0.340 0.000 1.135 178 A CA -0.659 51.593 52.037 0.357 0.000 0.817 178 A CB 1.164 20.311 19.000 0.245 0.000 1.269 178 A HN 0.840 nan 8.150 nan 0.000 0.469 179 W N -0.810 120.370 121.300 -0.201 0.000 3.146 179 W HA 0.673 5.328 4.660 -0.008 0.000 0.319 179 W C -1.647 174.660 176.519 -0.353 0.000 1.258 179 W CA -0.803 56.311 57.345 -0.385 0.000 1.189 179 W CB 1.155 30.095 29.460 -0.866 0.000 1.412 179 W HN 1.252 nan 8.180 nan 0.000 0.567 180 A N 2.701 125.106 122.820 -0.692 0.000 2.293 180 A HA 0.297 4.612 4.320 -0.008 0.000 0.312 180 A C 0.737 177.734 177.584 -0.979 0.000 1.309 180 A CA -0.482 51.087 52.037 -0.781 0.000 0.839 180 A CB 1.417 20.143 19.000 -0.457 0.000 1.155 180 A HN 0.765 nan 8.150 nan 0.000 0.501 181 Q N 1.815 120.801 119.800 -1.357 0.000 2.226 181 Q HA -0.243 4.092 4.340 -0.008 0.000 0.204 181 Q C 2.089 177.834 176.000 -0.425 0.000 0.975 181 Q CA 2.109 57.247 55.803 -1.109 0.000 0.866 181 Q CB -0.158 28.107 28.738 -0.789 0.000 0.915 181 Q HN 1.021 nan 8.270 nan 0.000 0.440 182 C N -0.232 118.902 119.300 -0.276 0.000 2.446 182 C HA -0.050 4.405 4.460 -0.008 0.000 0.279 182 C C 1.888 176.708 174.990 -0.283 0.000 1.366 182 C CA 0.442 59.357 59.018 -0.171 0.000 1.763 182 C CB -0.988 26.783 27.740 0.052 0.000 1.929 182 C HN 0.514 nan 8.230 nan 0.000 0.509 183 Y N -0.386 119.712 120.300 -0.337 0.000 2.457 183 Y HA 0.167 4.713 4.550 -0.008 0.000 0.263 183 Y C 1.320 177.089 175.900 -0.218 0.000 1.164 183 Y CA 0.475 58.385 58.100 -0.317 0.000 1.274 183 Y CB -0.084 38.118 38.460 -0.430 0.000 1.097 183 Y HN 0.436 nan 8.280 nan 0.000 0.523 184 N N 1.276 119.939 118.700 -0.062 0.000 2.727 184 N HA -0.187 4.549 4.740 -0.008 0.000 0.249 184 N C 0.093 175.656 175.510 0.088 0.000 1.048 184 N CA 1.058 54.129 53.050 0.035 0.000 0.714 184 N CB -1.023 37.458 38.487 -0.010 0.000 0.959 184 N HN 0.468 nan 8.380 nan 0.000 0.544 185 T N -3.086 111.530 114.554 0.103 0.000 2.698 185 T HA 0.511 4.856 4.350 -0.008 0.000 0.295 185 T C 0.934 175.720 174.700 0.144 0.000 1.007 185 T CA 0.231 62.392 62.100 0.100 0.000 0.980 185 T CB 0.942 69.825 68.868 0.025 0.000 1.036 185 T HN 0.398 nan 8.240 nan 0.000 0.526 186 T N -1.978 112.616 114.554 0.066 0.000 2.936 186 T HA 0.465 4.811 4.350 -0.008 0.000 0.282 186 T C -0.314 174.359 174.700 -0.045 0.000 1.003 186 T CA -1.122 60.960 62.100 -0.030 0.000 1.005 186 T CB 0.388 69.284 68.868 0.047 0.000 1.097 186 T HN 0.762 nan 8.240 nan 0.000 0.532 187 W N 1.764 123.021 121.300 -0.071 0.000 2.209 187 W HA 0.345 5.000 4.660 -0.008 0.000 0.344 187 W C 1.531 178.001 176.519 -0.083 0.000 1.285 187 W CA -0.159 57.111 57.345 -0.125 0.000 1.267 187 W CB 0.482 29.770 29.460 -0.288 0.000 1.167 187 W HN 0.972 nan 8.180 nan 0.000 0.574 188 S N 1.555 117.399 115.700 0.240 0.000 2.641 188 S HA 0.224 4.689 4.470 -0.008 0.000 0.261 188 S C 0.173 174.763 174.600 -0.018 0.000 1.257 188 S CA -0.871 57.397 58.200 0.113 0.000 0.983 188 S CB 0.733 64.012 63.200 0.133 0.000 0.990 188 S HN 0.434 nan 8.310 nan 0.000 0.572 189 E N -0.126 120.074 120.200 0.000 0.000 2.409 189 E HA 0.157 4.502 4.350 -0.008 0.000 0.257 189 E C -0.649 175.907 176.600 -0.073 0.000 1.150 189 E CA -0.083 56.309 56.400 -0.013 0.000 0.942 189 E CB 0.191 29.932 29.700 0.068 0.000 0.979 189 E HN 0.694 nan 8.360 nan 0.000 0.447 190 W N 0.917 122.231 121.300 0.023 0.000 2.150 190 W HA 0.044 4.700 4.660 -0.007 0.000 0.341 190 W C 1.332 177.871 176.519 0.033 0.000 1.276 190 W CA -0.174 57.176 57.345 0.008 0.000 1.238 190 W CB 0.329 29.779 29.460 -0.018 0.000 1.128 190 W HN 0.327 nan 8.180 nan 0.000 0.581 191 S N 2.924 118.800 115.700 0.293 0.000 2.608 191 S HA 0.368 4.834 4.470 -0.008 0.000 0.261 191 S C -2.103 172.613 174.600 0.194 0.000 1.314 191 S CA -1.342 56.972 58.200 0.189 0.000 0.992 191 S CB 0.446 63.727 63.200 0.136 0.000 0.935 191 S HN 0.278 nan 8.310 nan 0.000 0.564 192 P HA 0.159 nan 4.420 nan 0.000 0.266 192 P C -0.332 177.049 177.300 0.135 0.000 1.215 192 P CA -0.123 63.053 63.100 0.126 0.000 0.763 192 P CB 0.252 32.009 31.700 0.095 0.000 0.806 193 S N 2.383 118.171 115.700 0.148 0.000 2.560 193 S HA 0.216 4.682 4.470 -0.008 0.000 0.276 193 S C 0.562 175.230 174.600 0.112 0.000 1.350 193 S CA 0.158 58.451 58.200 0.156 0.000 1.024 193 S CB -0.199 63.108 63.200 0.179 0.000 0.864 193 S HN 0.553 nan 8.310 nan 0.000 0.536 194 T N 2.062 116.683 114.554 0.112 0.000 2.909 194 T HA 0.501 4.846 4.350 -0.008 0.000 0.299 194 T C -0.811 173.999 174.700 0.183 0.000 1.073 194 T CA -0.957 61.221 62.100 0.132 0.000 0.999 194 T CB 1.538 70.481 68.868 0.125 0.000 1.098 194 T HN 0.424 nan 8.240 nan 0.000 0.477 195 K N 1.229 121.740 120.400 0.185 0.000 2.316 195 K HA 0.723 5.039 4.320 -0.008 0.000 0.251 195 K C -1.419 175.393 176.600 0.352 0.000 0.934 195 K CA -0.962 55.421 56.287 0.160 0.000 0.802 195 K CB 2.297 34.804 32.500 0.013 0.000 1.171 195 K HN 0.817 nan 8.250 nan 0.000 0.426 196 W N 1.209 122.505 121.300 -0.008 0.000 3.275 196 W HA 0.365 5.020 4.660 -0.008 0.000 0.306 196 W C -1.563 175.017 176.519 0.101 0.000 1.259 196 W CA -0.898 56.462 57.345 0.025 0.000 1.194 196 W CB 0.252 29.704 29.460 -0.015 0.000 1.375 196 W HN 0.738 nan 8.180 nan 0.000 0.564 197 H N 0.067 119.138 119.070 0.001 0.000 2.679 197 H HA 0.587 5.138 4.556 -0.008 0.000 0.367 197 H C -0.417 174.978 175.328 0.111 0.000 1.162 197 H CA -0.964 55.035 56.048 -0.081 0.000 1.181 197 H CB 1.463 31.168 29.762 -0.096 0.000 1.693 197 H HN 0.599 nan 8.280 nan 0.000 0.538 198 N N 0.000 118.741 118.700 0.068 0.000 1.763 198 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 198 N CA 0.000 53.091 53.050 0.068 0.000 0.885 198 N CB 0.000 38.578 38.487 0.151 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667