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 1s44_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIPNFVVPGK cASVDRNKLW AEQTPNRNSY AGVWYQFALT NNPYQLIEKc DATA SEQUENCE VRNEYSFDGK QFVIKSTGIA YDGNLLKRNG KLYPNPFGEP HLSIDYENSF DATA SEQUENCE AAPLVILETD YSNYAcLYSc IDYNFGYHSD FSFIFSRSAN LADQYVKKcE DATA SEQUENCE AAFKNINVDT TRFVKTVQGS ScPYDTQKTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.531 176.600 -0.114 0.000 0.988 2 K CA 0.000 56.203 56.287 -0.141 0.000 0.838 2 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 3 I N 2.114 122.584 120.570 -0.165 0.000 2.163 3 I HA 0.019 4.190 4.170 0.002 0.000 0.240 3 I C -1.176 174.823 176.117 -0.197 0.000 1.081 3 I CA 0.002 61.213 61.300 -0.150 0.000 1.353 3 I CB -1.284 36.643 38.000 -0.122 0.000 1.054 3 I HN 0.114 nan 8.210 nan 0.000 0.407 4 P HA -0.008 nan 4.420 nan 0.000 0.269 4 P C -0.055 176.990 177.300 -0.425 0.000 1.215 4 P CA 0.112 62.929 63.100 -0.473 0.000 0.780 4 P CB 0.156 31.264 31.700 -0.986 0.000 0.898 5 N N 1.287 119.818 118.700 -0.282 0.000 2.550 5 N HA -0.124 4.617 4.740 0.002 0.000 0.186 5 N C 0.641 176.088 175.510 -0.105 0.000 1.110 5 N CA 0.719 53.685 53.050 -0.140 0.000 0.912 5 N CB -0.996 37.462 38.487 -0.049 0.000 0.968 5 N HN 0.495 nan 8.380 nan 0.000 0.448 6 F N -2.053 117.847 119.950 -0.084 0.000 2.664 6 F HA 0.527 5.055 4.527 0.001 0.000 0.303 6 F C -0.330 175.391 175.800 -0.132 0.000 1.092 6 F CA -1.073 56.825 58.000 -0.170 0.000 1.305 6 F CB -0.181 38.709 39.000 -0.184 0.000 1.054 6 F HN -0.208 nan 8.300 nan 0.000 0.565 7 V N 2.646 122.434 119.914 -0.210 0.000 2.357 7 V HA 0.529 4.650 4.120 0.002 0.000 0.284 7 V C -0.391 175.729 176.094 0.043 0.000 1.018 7 V CA -0.860 61.443 62.300 0.005 0.000 0.841 7 V CB 1.430 33.224 31.823 -0.049 0.000 0.991 7 V HN 0.053 nan 8.190 nan 0.000 0.437 8 V N 7.047 126.917 119.914 -0.073 0.000 2.709 8 V HA 0.452 4.574 4.120 0.002 0.000 0.308 8 V C -2.480 173.353 176.094 -0.435 0.000 1.062 8 V CA -2.353 59.782 62.300 -0.275 0.000 0.901 8 V CB 2.380 33.891 31.823 -0.519 0.000 1.003 8 V HN 0.627 nan 8.190 nan 0.000 0.425 9 P HA 0.292 nan 4.420 nan 0.000 0.266 9 P C 0.433 177.582 177.300 -0.253 0.000 1.193 9 P CA 1.550 64.093 63.100 -0.929 0.000 0.770 9 P CB 0.312 31.652 31.700 -0.600 0.000 0.836 10 G N 0.486 109.187 108.800 -0.164 0.000 2.746 10 G HA2 -0.107 3.854 3.960 0.002 0.000 0.685 10 G HA3 -0.107 3.854 3.960 0.002 0.000 0.685 10 G C -0.783 174.206 174.900 0.149 0.000 1.350 10 G CA -0.637 44.476 45.100 0.021 0.000 0.837 10 G HN 0.698 nan 8.290 nan 0.000 0.564 11 K N -0.619 119.781 120.400 -0.001 0.000 2.355 11 K HA 0.480 4.801 4.320 0.002 0.000 0.270 11 K C 0.951 177.360 176.600 -0.318 0.000 1.003 11 K CA 0.043 56.279 56.287 -0.084 0.000 0.957 11 K CB 0.210 32.669 32.500 -0.069 0.000 0.939 11 K HN 0.861 nan 8.250 nan 0.000 0.482 12 c N 3.778 122.164 118.600 -0.356 0.000 2.502 12 c HA 0.155 4.726 4.570 0.002 0.000 0.404 12 c C 0.755 174.695 174.090 -0.249 0.000 1.409 12 c CA -0.166 55.907 56.329 -0.426 0.000 1.648 12 c CB -1.254 41.152 42.510 -0.173 0.000 2.571 12 c HN 0.827 nan 8.230 nan 0.000 0.601 13 A N 4.481 127.174 122.820 -0.211 0.000 2.507 13 A HA 0.334 4.655 4.320 0.002 0.000 0.235 13 A C 0.601 178.136 177.584 -0.082 0.000 1.070 13 A CA 0.211 52.169 52.037 -0.132 0.000 0.768 13 A CB 0.164 19.078 19.000 -0.143 0.000 1.011 13 A HN 0.906 nan 8.150 nan 0.000 0.502 14 S N -0.322 115.333 115.700 -0.075 0.000 2.523 14 S HA 0.352 4.823 4.470 0.002 0.000 0.275 14 S C 0.859 175.417 174.600 -0.069 0.000 1.281 14 S CA 0.106 58.273 58.200 -0.055 0.000 1.050 14 S CB 0.967 64.141 63.200 -0.045 0.000 0.937 14 S HN 1.477 nan 8.310 nan 0.000 0.492 15 V N -0.565 119.316 119.914 -0.056 0.000 3.166 15 V HA 0.356 4.477 4.120 0.002 0.000 0.332 15 V C -0.605 175.465 176.094 -0.040 0.000 1.434 15 V CA -0.598 61.656 62.300 -0.077 0.000 1.121 15 V CB -0.672 31.089 31.823 -0.104 0.000 1.062 15 V HN 0.743 nan 8.190 nan 0.000 0.489 16 D N 1.164 121.553 120.400 -0.018 0.000 2.760 16 D HA -0.180 4.461 4.640 0.002 0.000 0.244 16 D C 1.207 177.525 176.300 0.030 0.000 1.123 16 D CA 0.997 54.997 54.000 0.001 0.000 0.719 16 D CB -0.899 39.894 40.800 -0.011 0.000 1.045 16 D HN 0.602 nan 8.370 nan 0.000 0.426 17 R N 0.105 120.634 120.500 0.048 0.000 2.120 17 R HA -0.070 4.271 4.340 0.002 0.000 0.234 17 R C 1.887 178.269 176.300 0.136 0.000 1.123 17 R CA 0.990 57.150 56.100 0.100 0.000 0.975 17 R CB -0.014 30.353 30.300 0.112 0.000 0.866 17 R HN 0.361 nan 8.270 nan 0.000 0.446 18 N N 0.740 119.492 118.700 0.087 0.000 2.171 18 N HA -0.170 4.571 4.740 0.002 0.000 0.184 18 N C 1.626 177.224 175.510 0.148 0.000 1.021 18 N CA 0.904 54.018 53.050 0.107 0.000 0.854 18 N CB -0.105 38.410 38.487 0.045 0.000 0.994 18 N HN 0.222 nan 8.380 nan 0.000 0.426 19 K N 1.472 121.927 120.400 0.093 0.000 2.074 19 K HA -0.104 4.218 4.320 0.002 0.000 0.209 19 K C 2.094 178.748 176.600 0.091 0.000 1.048 19 K CA 1.014 57.347 56.287 0.077 0.000 0.926 19 K CB -0.115 32.410 32.500 0.041 0.000 0.713 19 K HN 0.087 nan 8.250 nan 0.000 0.444 20 L N -0.302 120.981 121.223 0.101 0.000 2.093 20 L HA -0.167 4.175 4.340 0.002 0.000 0.208 20 L C 2.503 179.446 176.870 0.122 0.000 1.085 20 L CA 0.893 55.782 54.840 0.082 0.000 0.755 20 L CB -0.517 41.581 42.059 0.066 0.000 0.904 20 L HN 0.483 nan 8.230 nan 0.000 0.435 21 W N 1.126 122.429 121.300 0.003 0.000 2.402 21 W HA -0.147 4.514 4.660 0.002 0.000 0.286 21 W C 2.367 178.894 176.519 0.013 0.000 1.221 21 W CA 1.473 58.825 57.345 0.012 0.000 1.257 21 W CB 0.034 29.507 29.460 0.022 0.000 1.120 21 W HN 0.169 nan 8.180 nan 0.000 0.551 22 A N 0.843 123.781 122.820 0.196 0.000 1.902 22 A HA -0.250 4.072 4.320 0.002 0.000 0.217 22 A C 1.850 179.434 177.584 -0.000 0.000 1.181 22 A CA 1.957 54.053 52.037 0.099 0.000 0.623 22 A CB -0.926 18.141 19.000 0.111 0.000 0.818 22 A HN 0.434 nan 8.150 nan 0.000 0.443 23 E N -0.877 119.324 120.200 0.001 0.000 2.152 23 E HA -0.172 4.179 4.350 0.002 0.000 0.192 23 E C 2.159 178.735 176.600 -0.041 0.000 0.983 23 E CA 1.290 57.685 56.400 -0.008 0.000 0.818 23 E CB -0.075 29.632 29.700 0.011 0.000 0.758 23 E HN 0.761 nan 8.360 nan 0.000 0.467 24 Q N -0.716 119.014 119.800 -0.117 0.000 2.396 24 Q HA 0.047 4.388 4.340 0.002 0.000 0.220 24 Q C 1.959 177.800 176.000 -0.265 0.000 0.900 24 Q CA 0.620 56.337 55.803 -0.142 0.000 0.925 24 Q CB 0.539 29.160 28.738 -0.196 0.000 1.065 24 Q HN 0.089 nan 8.270 nan 0.000 0.535 25 T N 2.016 116.325 114.554 -0.408 0.000 2.720 25 T HA -0.101 4.250 4.350 0.002 0.000 0.268 25 T C -1.084 173.473 174.700 -0.238 0.000 1.037 25 T CA 1.253 63.088 62.100 -0.443 0.000 1.144 25 T CB -0.952 67.578 68.868 -0.563 0.000 0.864 25 T HN 0.226 nan 8.240 nan 0.000 0.444 26 P HA 0.127 nan 4.420 nan 0.000 0.236 26 P C 0.772 177.963 177.300 -0.182 0.000 1.177 26 P CA 0.651 63.671 63.100 -0.134 0.000 0.773 26 P CB 0.084 31.728 31.700 -0.094 0.000 0.878 27 N N -0.406 118.151 118.700 -0.238 0.000 2.251 27 N HA 0.105 4.846 4.740 0.002 0.000 0.217 27 N C 1.328 176.635 175.510 -0.339 0.000 1.124 27 N CA -0.097 52.733 53.050 -0.367 0.000 0.843 27 N CB 0.098 38.217 38.487 -0.613 0.000 1.024 27 N HN 0.073 nan 8.380 nan 0.000 0.501 28 R N 1.643 121.941 120.500 -0.336 0.000 2.103 28 R HA -0.133 4.208 4.340 0.002 0.000 0.242 28 R C 1.602 177.582 176.300 -0.532 0.000 1.142 28 R CA 1.217 57.041 56.100 -0.459 0.000 0.960 28 R CB -0.714 28.902 30.300 -1.139 0.000 0.858 28 R HN 0.455 nan 8.270 nan 0.000 0.439 29 N N 0.773 119.152 118.700 -0.535 0.000 2.094 29 N HA -0.141 4.601 4.740 0.002 0.000 0.191 29 N C 1.430 176.896 175.510 -0.073 0.000 1.023 29 N CA 1.803 54.719 53.050 -0.224 0.000 0.857 29 N CB -0.821 37.626 38.487 -0.067 0.000 1.013 29 N HN -0.016 nan 8.380 nan 0.000 0.426 30 S N -0.859 114.752 115.700 -0.149 0.000 2.515 30 S HA -0.043 4.429 4.470 0.002 0.000 0.231 30 S C 1.130 175.833 174.600 0.172 0.000 0.987 30 S CA 0.093 58.224 58.200 -0.114 0.000 0.936 30 S CB -0.424 62.515 63.200 -0.436 0.000 0.766 30 S HN 0.490 nan 8.310 nan 0.000 0.528 31 Y N 2.170 122.581 120.300 0.185 0.000 2.517 31 Y HA 0.457 5.008 4.550 0.002 0.000 0.281 31 Y C 1.181 177.236 175.900 0.259 0.000 1.125 31 Y CA -0.336 57.984 58.100 0.366 0.000 1.283 31 Y CB -0.459 38.136 38.460 0.224 0.000 1.042 31 Y HN 0.198 nan 8.280 nan 0.000 0.547 32 A N 0.380 123.369 122.820 0.283 0.000 2.364 32 A HA 0.485 4.806 4.320 0.002 0.000 0.258 32 A C 1.099 178.676 177.584 -0.013 0.000 1.131 32 A CA 0.637 52.833 52.037 0.264 0.000 0.800 32 A CB -1.036 18.155 19.000 0.320 0.000 1.086 32 A HN 0.995 nan 8.150 nan 0.000 0.508 33 G N -2.517 106.293 108.800 0.016 0.000 2.548 33 G HA2 0.129 4.090 3.960 0.002 0.000 0.208 33 G HA3 0.129 4.090 3.960 0.002 0.000 0.208 33 G C -0.475 174.297 174.900 -0.214 0.000 1.308 33 G CA -0.390 44.627 45.100 -0.139 0.000 0.924 33 G HN 1.639 nan 8.290 nan 0.000 0.540 34 V N 0.279 119.977 119.914 -0.359 0.000 2.465 34 V HA 0.623 4.744 4.120 0.002 0.000 0.279 34 V C -0.277 175.430 176.094 -0.645 0.000 1.045 34 V CA 0.283 62.333 62.300 -0.418 0.000 0.938 34 V CB 1.007 32.581 31.823 -0.416 0.000 0.986 34 V HN 0.607 nan 8.190 nan 0.000 0.467 35 W N 3.843 124.848 121.300 -0.491 0.000 2.683 35 W HA 0.615 5.276 4.660 0.001 0.000 0.329 35 W C -0.863 175.193 176.519 -0.770 0.000 1.037 35 W CA -0.597 56.403 57.345 -0.575 0.000 1.232 35 W CB 1.401 30.468 29.460 -0.655 0.000 1.390 35 W HN 0.457 nan 8.180 nan 0.000 0.465 36 Y N 1.435 121.685 120.300 -0.084 0.000 2.323 36 Y HA 0.231 4.783 4.550 0.002 0.000 0.331 36 Y C 0.554 176.415 175.900 -0.065 0.000 1.092 36 Y CA -0.987 57.064 58.100 -0.082 0.000 1.150 36 Y CB 1.184 39.647 38.460 0.005 0.000 1.200 36 Y HN 0.300 nan 8.280 nan 0.000 0.472 37 Q N 3.536 123.399 119.800 0.105 0.000 2.344 37 Q HA 0.093 4.434 4.340 0.002 0.000 0.253 37 Q C -0.007 176.218 176.000 0.375 0.000 1.050 37 Q CA -0.178 55.789 55.803 0.273 0.000 0.912 37 Q CB 0.225 29.136 28.738 0.287 0.000 1.258 37 Q HN 0.900 nan 8.270 nan 0.000 0.443 38 F N 4.037 124.177 119.950 0.316 0.000 2.187 38 F HA 0.262 4.789 4.527 -0.000 0.000 0.295 38 F C 0.116 176.052 175.800 0.226 0.000 1.091 38 F CA 1.010 59.156 58.000 0.243 0.000 1.308 38 F CB 0.470 39.605 39.000 0.225 0.000 1.030 38 F HN 0.585 nan 8.300 nan 0.000 0.487 39 A N -0.069 122.928 122.820 0.295 0.000 2.601 39 A HA 0.649 4.970 4.320 0.002 0.000 0.291 39 A C -1.677 176.161 177.584 0.422 0.000 1.075 39 A CA -0.245 51.921 52.037 0.214 0.000 0.671 39 A CB 1.070 20.173 19.000 0.173 0.000 1.277 39 A HN 0.533 nan 8.150 nan 0.000 0.417 40 L N -1.411 120.007 121.223 0.325 0.000 2.671 40 L HA 0.924 5.265 4.340 0.002 0.000 0.259 40 L C -0.278 176.508 176.870 -0.141 0.000 1.021 40 L CA -0.485 54.429 54.840 0.122 0.000 0.871 40 L CB 1.783 43.844 42.059 0.002 0.000 1.472 40 L HN 0.983 nan 8.230 nan 0.000 0.410 41 T N -1.373 112.887 114.554 -0.490 0.000 2.913 41 T HA 0.237 4.588 4.350 0.002 0.000 0.287 41 T C 0.329 174.901 174.700 -0.213 0.000 1.008 41 T CA -0.484 61.355 62.100 -0.435 0.000 1.067 41 T CB 0.779 69.274 68.868 -0.620 0.000 0.996 41 T HN 0.722 nan 8.240 nan 0.000 0.513 42 N N 2.567 121.213 118.700 -0.090 0.000 2.223 42 N HA -0.101 4.640 4.740 0.002 0.000 0.271 42 N C -0.694 174.750 175.510 -0.110 0.000 1.315 42 N CA 0.560 53.603 53.050 -0.011 0.000 0.835 42 N CB -0.516 38.067 38.487 0.159 0.000 1.066 42 N HN 0.755 nan 8.380 nan 0.000 0.486 43 N N 4.625 123.240 118.700 -0.141 0.000 2.519 43 N HA 0.307 5.049 4.740 0.002 0.000 0.286 43 N C -2.393 172.914 175.510 -0.339 0.000 1.079 43 N CA -1.540 51.371 53.050 -0.232 0.000 0.878 43 N CB 1.790 40.229 38.487 -0.080 0.000 1.375 43 N HN 0.364 nan 8.380 nan 0.000 0.514 44 P HA 0.087 nan 4.420 nan 0.000 0.245 44 P C -0.005 176.957 177.300 -0.564 0.000 1.212 44 P CA 0.588 63.328 63.100 -0.600 0.000 0.774 44 P CB -0.018 31.237 31.700 -0.741 0.000 0.999 45 Y N -1.255 118.935 120.300 -0.183 0.000 2.430 45 Y HA 0.255 4.806 4.550 0.002 0.000 0.248 45 Y C 1.278 177.139 175.900 -0.064 0.000 1.108 45 Y CA -0.673 57.366 58.100 -0.103 0.000 1.264 45 Y CB 0.132 38.529 38.460 -0.105 0.000 1.172 45 Y HN -0.110 nan 8.280 nan 0.000 0.520 46 Q N 1.925 121.786 119.800 0.101 0.000 2.307 46 Q HA 0.173 4.515 4.340 0.002 0.000 0.261 46 Q C 0.292 176.411 176.000 0.199 0.000 1.051 46 Q CA 0.394 56.271 55.803 0.125 0.000 0.911 46 Q CB 0.637 29.486 28.738 0.185 0.000 1.227 46 Q HN 0.555 nan 8.270 nan 0.000 0.418 47 L N 3.863 125.178 121.223 0.152 0.000 2.418 47 L HA 0.163 4.504 4.340 0.002 0.000 0.218 47 L C 0.351 177.355 176.870 0.223 0.000 1.125 47 L CA 0.220 55.187 54.840 0.211 0.000 0.835 47 L CB 0.058 42.196 42.059 0.132 0.000 0.953 47 L HN 0.625 nan 8.230 nan 0.000 0.454 48 I N 0.075 120.714 120.570 0.115 0.000 2.291 48 I HA 0.013 4.184 4.170 0.002 0.000 0.290 48 I C 1.247 177.300 176.117 -0.105 0.000 1.050 48 I CA 0.067 61.375 61.300 0.012 0.000 1.245 48 I CB 1.352 39.373 38.000 0.034 0.000 1.405 48 I HN 0.110 nan 8.210 nan 0.000 0.478 49 E N 6.252 126.201 120.200 -0.418 0.000 2.076 49 E HA 0.003 4.354 4.350 0.002 0.000 0.190 49 E C 0.163 176.605 176.600 -0.263 0.000 0.979 49 E CA 1.034 57.040 56.400 -0.656 0.000 0.807 49 E CB 0.555 29.454 29.700 -1.335 0.000 0.761 49 E HN 0.542 nan 8.360 nan 0.000 0.454 50 K N -1.432 118.867 120.400 -0.169 0.000 2.443 50 K HA 0.346 4.667 4.320 0.002 0.000 0.251 50 K C -0.527 176.075 176.600 0.004 0.000 0.972 50 K CA -0.431 55.814 56.287 -0.070 0.000 0.833 50 K CB 2.168 34.617 32.500 -0.084 0.000 1.317 50 K HN 0.127 nan 8.250 nan 0.000 0.441 51 c N 0.257 118.896 118.600 0.065 0.000 4.432 51 c HA -0.116 4.455 4.570 0.002 0.000 0.294 51 c C 0.535 174.782 174.090 0.261 0.000 1.398 51 c CA -0.436 55.996 56.329 0.173 0.000 1.988 51 c CB -3.136 39.390 42.510 0.027 0.000 1.251 51 c HN 0.510 nan 8.230 nan 0.000 0.791 52 V N 1.600 121.629 119.914 0.192 0.000 2.450 52 V HA 0.214 4.336 4.120 0.002 0.000 0.281 52 V C 0.747 176.909 176.094 0.113 0.000 1.019 52 V CA 0.950 63.331 62.300 0.135 0.000 1.062 52 V CB 0.687 32.581 31.823 0.118 0.000 0.979 52 V HN 0.555 nan 8.190 nan 0.000 0.477 53 R N 4.678 125.196 120.500 0.030 0.000 2.473 53 R HA 0.360 4.701 4.340 0.002 0.000 0.303 53 R C -1.029 175.179 176.300 -0.153 0.000 1.002 53 R CA -0.512 55.489 56.100 -0.164 0.000 0.884 53 R CB 0.821 31.085 30.300 -0.059 0.000 1.173 53 R HN 0.745 nan 8.270 nan 0.000 0.464 54 N N 3.281 121.857 118.700 -0.207 0.000 2.444 54 N HA 0.112 4.853 4.740 0.002 0.000 0.262 54 N C -1.203 174.316 175.510 0.014 0.000 0.974 54 N CA -0.382 52.637 53.050 -0.052 0.000 0.933 54 N CB 2.168 40.692 38.487 0.063 0.000 1.137 54 N HN 0.596 nan 8.380 nan 0.000 0.498 55 E N 2.607 122.793 120.200 -0.024 0.000 2.113 55 E HA 0.240 4.591 4.350 0.002 0.000 0.273 55 E C -1.196 175.436 176.600 0.053 0.000 0.924 55 E CA -0.503 55.910 56.400 0.021 0.000 0.764 55 E CB 0.614 30.293 29.700 -0.036 0.000 1.104 55 E HN 0.339 nan 8.360 nan 0.000 0.406 56 Y N 1.908 122.238 120.300 0.049 0.000 2.341 56 Y HA 0.305 4.857 4.550 0.002 0.000 0.337 56 Y C 0.067 176.105 175.900 0.231 0.000 1.014 56 Y CA -0.661 57.545 58.100 0.177 0.000 1.111 56 Y CB 2.016 40.591 38.460 0.192 0.000 1.194 56 Y HN 0.413 nan 8.280 nan 0.000 0.462 57 S N 3.188 119.123 115.700 0.393 0.000 2.502 57 S HA 0.628 5.099 4.470 0.002 0.000 0.304 57 S C -1.240 173.598 174.600 0.395 0.000 1.097 57 S CA -0.764 57.623 58.200 0.312 0.000 1.045 57 S CB 1.321 64.611 63.200 0.149 0.000 1.019 57 S HN 0.449 nan 8.310 nan 0.000 0.481 58 F N 3.244 123.260 119.950 0.111 0.000 2.420 58 F HA 0.502 5.031 4.527 0.003 0.000 0.342 58 F C 0.369 176.087 175.800 -0.138 0.000 1.113 58 F CA -1.081 56.814 58.000 -0.175 0.000 1.059 58 F CB 1.596 40.428 39.000 -0.280 0.000 1.128 58 F HN 0.781 nan 8.300 nan 0.000 0.475 59 D N 2.120 122.051 120.400 -0.781 0.000 2.431 59 D HA 0.266 4.907 4.640 0.002 0.000 0.213 59 D C 1.391 177.211 176.300 -0.800 0.000 1.130 59 D CA 0.510 54.148 54.000 -0.604 0.000 0.834 59 D CB 0.365 40.976 40.800 -0.315 0.000 0.985 59 D HN 0.861 nan 8.370 nan 0.000 0.504 60 G N 1.764 109.585 108.800 -1.632 0.000 2.358 60 G HA2 -0.393 3.568 3.960 0.002 0.000 0.224 60 G HA3 -0.393 3.568 3.960 0.002 0.000 0.224 60 G C 1.103 175.642 174.900 -0.603 0.000 1.073 60 G CA 0.520 45.053 45.100 -0.945 0.000 0.635 60 G HN 0.596 nan 8.290 nan 0.000 0.509 61 K N 0.945 121.054 120.400 -0.484 0.000 2.350 61 K HA 0.321 4.642 4.320 0.002 0.000 0.196 61 K C 1.009 177.561 176.600 -0.079 0.000 1.084 61 K CA 1.177 57.352 56.287 -0.187 0.000 0.967 61 K CB 0.203 32.626 32.500 -0.128 0.000 0.950 61 K HN 0.734 nan 8.250 nan 0.000 0.512 62 Q N -0.560 119.132 119.800 -0.180 0.000 2.693 62 Q HA 0.415 4.757 4.340 0.002 0.000 0.306 62 Q C -1.382 174.604 176.000 -0.023 0.000 0.969 62 Q CA -1.058 54.779 55.803 0.058 0.000 0.757 62 Q CB 0.958 29.782 28.738 0.142 0.000 1.494 62 Q HN -0.030 nan 8.270 nan 0.000 0.459 63 F N 0.153 120.296 119.950 0.321 0.000 2.480 63 F HA 0.600 5.129 4.527 0.003 0.000 0.329 63 F C -0.406 175.479 175.800 0.142 0.000 1.091 63 F CA -0.961 57.231 58.000 0.320 0.000 0.972 63 F CB 2.147 41.439 39.000 0.486 0.000 1.150 63 F HN 0.277 nan 8.300 nan 0.000 0.467 64 V N 4.542 124.599 119.914 0.239 0.000 2.472 64 V HA 0.457 4.579 4.120 0.002 0.000 0.290 64 V C 0.022 176.092 176.094 -0.040 0.000 1.037 64 V CA -0.695 61.640 62.300 0.058 0.000 0.908 64 V CB 1.546 33.382 31.823 0.023 0.000 0.985 64 V HN 0.519 nan 8.190 nan 0.000 0.454 65 I N 4.207 124.653 120.570 -0.207 0.000 2.530 65 I HA 0.529 4.700 4.170 0.002 0.000 0.297 65 I C -0.284 175.699 176.117 -0.223 0.000 1.011 65 I CA -0.800 60.279 61.300 -0.367 0.000 1.107 65 I CB 2.036 39.677 38.000 -0.600 0.000 1.285 65 I HN 0.452 nan 8.210 nan 0.000 0.436 66 K N 3.951 124.260 120.400 -0.151 0.000 2.449 66 K HA 0.471 4.792 4.320 0.002 0.000 0.257 66 K C -1.032 175.548 176.600 -0.033 0.000 0.989 66 K CA -0.353 55.893 56.287 -0.068 0.000 0.916 66 K CB 1.799 34.276 32.500 -0.038 0.000 1.136 66 K HN 0.488 nan 8.250 nan 0.000 0.439 67 S N 1.622 117.344 115.700 0.036 0.000 2.462 67 S HA 0.442 4.913 4.470 0.002 0.000 0.294 67 S C -0.085 174.554 174.600 0.064 0.000 1.144 67 S CA -0.653 57.589 58.200 0.070 0.000 1.088 67 S CB 1.233 64.544 63.200 0.184 0.000 1.009 67 S HN 0.676 nan 8.310 nan 0.000 0.484 68 T N -0.157 114.426 114.554 0.048 0.000 2.865 68 T HA 0.973 5.324 4.350 0.002 0.000 0.294 68 T C 0.072 174.818 174.700 0.076 0.000 1.119 68 T CA -0.380 61.757 62.100 0.061 0.000 1.007 68 T CB 1.888 70.793 68.868 0.061 0.000 1.225 68 T HN 0.933 nan 8.240 nan 0.000 0.515 69 G N 0.069 108.910 108.800 0.069 0.000 2.367 69 G HA2 0.381 4.342 3.960 0.002 0.000 0.272 69 G HA3 0.381 4.342 3.960 0.002 0.000 0.272 69 G C -1.836 173.076 174.900 0.020 0.000 1.271 69 G CA -0.892 44.244 45.100 0.061 0.000 0.893 69 G HN 0.935 nan 8.290 nan 0.000 0.485 70 I N 2.131 122.692 120.570 -0.015 0.000 2.312 70 I HA 0.533 4.704 4.170 0.002 0.000 0.290 70 I C 1.122 177.193 176.117 -0.077 0.000 1.008 70 I CA -0.548 60.727 61.300 -0.043 0.000 1.226 70 I CB 1.261 39.224 38.000 -0.062 0.000 1.371 70 I HN 0.793 nan 8.210 nan 0.000 0.468 71 A N 5.548 128.348 122.820 -0.033 0.000 2.346 71 A HA 0.110 4.431 4.320 0.002 0.000 0.255 71 A C 0.565 178.113 177.584 -0.059 0.000 1.113 71 A CA 0.286 52.316 52.037 -0.012 0.000 0.798 71 A CB 0.023 19.062 19.000 0.066 0.000 1.073 71 A HN 0.717 nan 8.150 nan 0.000 0.502 72 Y N -0.226 120.087 120.300 0.022 0.000 2.421 72 Y HA -0.154 4.397 4.550 0.002 0.000 0.292 72 Y C 1.916 177.825 175.900 0.014 0.000 1.136 72 Y CA 1.767 59.877 58.100 0.017 0.000 1.255 72 Y CB -0.009 38.460 38.460 0.015 0.000 0.991 72 Y HN 0.777 nan 8.280 nan 0.000 0.552 73 D N -1.576 118.911 120.400 0.145 0.000 2.340 73 D HA 0.088 4.730 4.640 0.002 0.000 0.220 73 D C 1.786 178.114 176.300 0.046 0.000 1.039 73 D CA 0.891 54.941 54.000 0.083 0.000 0.866 73 D CB -0.067 40.775 40.800 0.069 0.000 0.913 73 D HN 0.317 nan 8.370 nan 0.000 0.523 74 G N -0.152 108.665 108.800 0.027 0.000 2.176 74 G HA2 -0.252 3.710 3.960 0.002 0.000 0.232 74 G HA3 -0.252 3.710 3.960 0.002 0.000 0.232 74 G C 0.094 174.995 174.900 0.003 0.000 0.986 74 G CA -0.169 44.934 45.100 0.004 0.000 0.643 74 G HN 0.401 nan 8.290 nan 0.000 0.522 75 N N 0.543 119.252 118.700 0.014 0.000 2.495 75 N HA 0.499 5.241 4.740 0.002 0.000 0.280 75 N C 0.678 176.196 175.510 0.013 0.000 1.168 75 N CA -0.538 52.521 53.050 0.014 0.000 0.978 75 N CB 0.857 39.358 38.487 0.024 0.000 1.191 75 N HN 0.043 nan 8.380 nan 0.000 0.497 76 L N 1.561 122.792 121.223 0.014 0.000 2.483 76 L HA 0.157 4.498 4.340 0.002 0.000 0.276 76 L C 0.151 177.039 176.870 0.029 0.000 1.213 76 L CA 0.299 55.150 54.840 0.018 0.000 0.843 76 L CB -0.187 41.883 42.059 0.019 0.000 1.107 76 L HN 0.422 nan 8.230 nan 0.000 0.487 77 L N 3.831 125.075 121.223 0.035 0.000 2.482 77 L HA 0.438 4.779 4.340 0.002 0.000 0.263 77 L C -0.656 176.245 176.870 0.051 0.000 0.957 77 L CA -0.371 54.497 54.840 0.045 0.000 0.836 77 L CB 1.720 43.810 42.059 0.052 0.000 1.324 77 L HN 0.533 nan 8.230 nan 0.000 0.406 78 K N 4.513 124.945 120.400 0.054 0.000 2.244 78 K HA 0.625 4.946 4.320 0.002 0.000 0.260 78 K C -1.234 175.413 176.600 0.078 0.000 0.951 78 K CA -0.728 55.594 56.287 0.059 0.000 0.826 78 K CB 1.234 33.759 32.500 0.043 0.000 1.108 78 K HN 0.619 nan 8.250 nan 0.000 0.433 79 R N 2.833 123.398 120.500 0.109 0.000 2.561 79 R HA 0.333 4.674 4.340 0.002 0.000 0.297 79 R C -0.750 175.632 176.300 0.136 0.000 0.969 79 R CA -0.932 55.270 56.100 0.170 0.000 0.879 79 R CB 1.407 31.868 30.300 0.267 0.000 1.178 79 R HN 0.633 nan 8.270 nan 0.000 0.445 80 N N 0.951 119.679 118.700 0.048 0.000 2.419 80 N HA 0.364 5.105 4.740 0.002 0.000 0.264 80 N C -0.023 175.238 175.510 -0.416 0.000 1.031 80 N CA 0.074 53.053 53.050 -0.118 0.000 0.951 80 N CB 2.025 40.471 38.487 -0.068 0.000 1.101 80 N HN 0.706 nan 8.380 nan 0.000 0.488 81 G N 0.884 109.262 108.800 -0.703 0.000 2.630 81 G HA2 0.672 4.633 3.960 0.002 0.000 0.296 81 G HA3 0.672 4.633 3.960 0.002 0.000 0.296 81 G C -0.820 173.781 174.900 -0.498 0.000 1.285 81 G CA -0.519 43.853 45.100 -1.214 0.000 0.958 81 G HN 0.345 nan 8.290 nan 0.000 0.479 82 K N -0.794 119.415 120.400 -0.318 0.000 2.477 82 K HA 0.632 4.954 4.320 0.002 0.000 0.255 82 K C -1.897 174.715 176.600 0.019 0.000 0.952 82 K CA -0.807 55.477 56.287 -0.004 0.000 0.826 82 K CB 2.868 35.502 32.500 0.223 0.000 1.331 82 K HN 0.272 nan 8.250 nan 0.000 0.437 83 L N 3.197 124.530 121.223 0.182 0.000 2.491 83 L HA 0.453 4.794 4.340 0.002 0.000 0.267 83 L C -1.960 175.101 176.870 0.317 0.000 0.971 83 L CA -0.283 54.641 54.840 0.141 0.000 0.857 83 L CB 1.027 43.261 42.059 0.291 0.000 1.226 83 L HN 0.647 nan 8.230 nan 0.000 0.408 84 Y N 2.823 123.268 120.300 0.242 0.000 2.588 84 Y HA 0.887 5.438 4.550 0.003 0.000 0.343 84 Y C -2.909 173.124 175.900 0.223 0.000 1.065 84 Y CA -3.431 54.798 58.100 0.214 0.000 1.038 84 Y CB 0.518 39.052 38.460 0.124 0.000 1.297 84 Y HN 0.354 nan 8.280 nan 0.000 0.467 85 P HA -0.024 nan 4.420 nan 0.000 0.268 85 P C -0.233 177.228 177.300 0.268 0.000 1.205 85 P CA -0.029 63.301 63.100 0.383 0.000 0.771 85 P CB 0.526 32.464 31.700 0.396 0.000 0.858 86 N N 4.510 123.261 118.700 0.084 0.000 2.359 86 N HA -0.064 4.678 4.740 0.002 0.000 0.261 86 N C -1.429 174.123 175.510 0.070 0.000 1.267 86 N CA -0.775 52.298 53.050 0.038 0.000 0.864 86 N CB 0.373 38.699 38.487 -0.268 0.000 1.063 86 N HN 0.186 nan 8.380 nan 0.000 0.474 87 P HA -0.060 nan 4.420 nan 0.000 0.220 87 P C 0.427 177.591 177.300 -0.226 0.000 1.148 87 P CA 1.187 64.234 63.100 -0.089 0.000 0.803 87 P CB -0.008 31.578 31.700 -0.189 0.000 0.782 88 F N -1.305 118.632 119.950 -0.023 0.000 2.804 88 F HA 0.293 4.822 4.527 0.002 0.000 0.303 88 F C 1.771 177.521 175.800 -0.083 0.000 1.154 88 F CA 0.703 58.677 58.000 -0.042 0.000 1.401 88 F CB -0.881 38.100 39.000 -0.032 0.000 1.106 88 F HN -0.018 nan 8.300 nan 0.000 0.568 89 G N 0.439 109.247 108.800 0.013 0.000 2.143 89 G HA2 -0.285 3.676 3.960 0.002 0.000 0.248 89 G HA3 -0.285 3.676 3.960 0.002 0.000 0.248 89 G C 0.075 174.854 174.900 -0.201 0.000 0.991 89 G CA -0.250 44.797 45.100 -0.088 0.000 0.689 89 G HN 0.407 nan 8.290 nan 0.000 0.522 90 E N 0.924 120.980 120.200 -0.240 0.000 2.383 90 E HA 0.302 4.653 4.350 0.002 0.000 0.264 90 E C -1.812 174.398 176.600 -0.651 0.000 1.050 90 E CA -1.320 54.866 56.400 -0.356 0.000 0.896 90 E CB 0.953 30.443 29.700 -0.350 0.000 0.982 90 E HN 0.140 nan 8.360 nan 0.000 0.424 91 P HA -0.001 nan 4.420 nan 0.000 0.228 91 P C -1.181 175.888 177.300 -0.384 0.000 1.748 91 P CA 0.550 63.103 63.100 -0.912 0.000 0.909 91 P CB -0.282 31.122 31.700 -0.492 0.000 1.882 92 H N -0.814 118.074 119.070 -0.304 0.000 2.960 92 H HA 0.456 5.014 4.556 0.003 0.000 0.323 92 H C -1.416 174.065 175.328 0.255 0.000 1.326 92 H CA -1.163 54.981 56.048 0.161 0.000 1.124 92 H CB 0.361 30.180 29.762 0.095 0.000 1.853 92 H HN -0.147 nan 8.280 nan 0.000 0.536 93 L N 0.784 122.279 121.223 0.453 0.000 2.387 93 L HA 0.423 4.764 4.340 0.002 0.000 0.266 93 L C 0.203 177.194 176.870 0.201 0.000 1.059 93 L CA -0.860 54.153 54.840 0.289 0.000 0.801 93 L CB 1.691 43.880 42.059 0.216 0.000 1.223 93 L HN 0.527 nan 8.230 nan 0.000 0.456 94 S N 1.598 117.283 115.700 -0.026 0.000 2.437 94 S HA 0.517 4.989 4.470 0.002 0.000 0.305 94 S C -0.575 173.802 174.600 -0.373 0.000 1.109 94 S CA -0.392 57.692 58.200 -0.192 0.000 1.099 94 S CB 1.415 64.391 63.200 -0.374 0.000 1.004 94 S HN 0.366 nan 8.310 nan 0.000 0.475 95 I N 3.220 123.660 120.570 -0.216 0.000 2.336 95 I HA 0.493 4.664 4.170 0.002 0.000 0.292 95 I C -1.053 174.972 176.117 -0.154 0.000 0.991 95 I CA -0.086 61.121 61.300 -0.154 0.000 1.227 95 I CB 0.952 38.921 38.000 -0.052 0.000 1.366 95 I HN 0.425 nan 8.210 nan 0.000 0.466 96 D N 6.279 126.628 120.400 -0.085 0.000 2.788 96 D HA 0.323 4.964 4.640 0.002 0.000 0.247 96 D C -1.844 174.475 176.300 0.032 0.000 1.236 96 D CA -0.136 53.860 54.000 -0.008 0.000 0.898 96 D CB 0.988 41.847 40.800 0.098 0.000 1.401 96 D HN 0.291 nan 8.370 nan 0.000 0.549 97 Y N 0.947 121.200 120.300 -0.078 0.000 2.446 97 Y HA 0.268 4.819 4.550 0.002 0.000 0.345 97 Y C 0.695 176.599 175.900 0.006 0.000 0.984 97 Y CA -0.928 57.152 58.100 -0.033 0.000 1.058 97 Y CB 1.559 39.990 38.460 -0.048 0.000 1.220 97 Y HN 0.306 nan 8.280 nan 0.000 0.455 98 E N 1.940 122.201 120.200 0.100 0.000 2.502 98 E HA -0.085 4.266 4.350 0.002 0.000 0.261 98 E C -0.311 176.364 176.600 0.125 0.000 0.974 98 E CA 0.726 57.179 56.400 0.089 0.000 0.936 98 E CB -0.063 29.670 29.700 0.055 0.000 0.926 98 E HN 0.820 nan 8.360 nan 0.000 0.459 99 N N 1.207 119.969 118.700 0.104 0.000 2.747 99 N HA -0.245 4.497 4.740 0.002 0.000 0.249 99 N C -0.895 174.695 175.510 0.134 0.000 1.107 99 N CA 0.685 53.798 53.050 0.106 0.000 0.707 99 N CB -0.809 37.734 38.487 0.092 0.000 1.054 99 N HN 0.294 nan 8.380 nan 0.000 0.555 100 S N -1.410 114.383 115.700 0.155 0.000 3.070 100 S HA 0.807 5.279 4.470 0.002 0.000 0.320 100 S C -1.547 173.200 174.600 0.245 0.000 1.215 100 S CA -0.703 57.616 58.200 0.198 0.000 0.956 100 S CB 0.637 63.935 63.200 0.163 0.000 1.337 100 S HN 0.288 nan 8.310 nan 0.000 0.639 101 F N 0.736 120.676 119.950 -0.017 0.000 2.631 101 F HA 0.985 5.513 4.527 0.002 0.000 0.350 101 F C -0.431 175.362 175.800 -0.012 0.000 1.080 101 F CA -0.899 57.087 58.000 -0.023 0.000 1.026 101 F CB 0.759 39.713 39.000 -0.077 0.000 1.347 101 F HN 0.607 nan 8.300 nan 0.000 0.501 102 A N 0.849 123.571 122.820 -0.163 0.000 2.350 102 A HA 0.937 5.258 4.320 0.002 0.000 0.324 102 A C -1.084 176.313 177.584 -0.312 0.000 1.118 102 A CA -0.239 51.635 52.037 -0.273 0.000 0.783 102 A CB 0.730 19.727 19.000 -0.005 0.000 1.236 102 A HN 1.657 nan 8.150 nan 0.000 0.457 103 A N 2.527 125.137 122.820 -0.350 0.000 2.515 103 A HA 0.953 5.275 4.320 0.002 0.000 0.296 103 A C -3.067 174.478 177.584 -0.065 0.000 1.094 103 A CA -1.862 50.076 52.037 -0.166 0.000 0.718 103 A CB 1.264 20.096 19.000 -0.280 0.000 1.307 103 A HN 0.586 nan 8.150 nan 0.000 0.408 104 P HA 0.371 nan 4.420 nan 0.000 0.271 104 P C -1.118 176.151 177.300 -0.051 0.000 1.218 104 P CA 0.048 63.127 63.100 -0.035 0.000 0.780 104 P CB 0.818 32.330 31.700 -0.313 0.000 0.901 105 L N 3.834 125.065 121.223 0.014 0.000 2.504 105 L HA 0.294 4.635 4.340 0.002 0.000 0.265 105 L C -1.043 175.861 176.870 0.056 0.000 0.975 105 L CA -0.631 54.216 54.840 0.013 0.000 0.864 105 L CB 1.712 43.759 42.059 -0.020 0.000 1.212 105 L HN 0.032 nan 8.230 nan 0.000 0.416 106 V N 5.863 125.818 119.914 0.069 0.000 2.427 106 V HA 0.433 4.554 4.120 0.002 0.000 0.286 106 V C 0.378 176.476 176.094 0.006 0.000 1.034 106 V CA -0.436 61.916 62.300 0.087 0.000 0.893 106 V CB 1.751 33.659 31.823 0.141 0.000 0.982 106 V HN 0.529 nan 8.190 nan 0.000 0.452 107 I N 5.674 126.192 120.570 -0.087 0.000 2.269 107 I HA 0.158 4.329 4.170 0.002 0.000 0.293 107 I C 1.233 177.258 176.117 -0.153 0.000 1.106 107 I CA -0.017 61.163 61.300 -0.200 0.000 1.248 107 I CB 0.708 38.480 38.000 -0.381 0.000 1.444 107 I HN 0.611 nan 8.210 nan 0.000 0.497 108 L N 4.516 125.648 121.223 -0.152 0.000 2.131 108 L HA -0.018 4.323 4.340 0.002 0.000 0.210 108 L C 0.892 177.653 176.870 -0.182 0.000 1.092 108 L CA 1.367 56.091 54.840 -0.194 0.000 0.759 108 L CB -0.214 41.634 42.059 -0.352 0.000 0.903 108 L HN 0.660 nan 8.230 nan 0.000 0.435 109 E N -1.515 118.570 120.200 -0.192 0.000 2.431 109 E HA 0.237 4.589 4.350 0.002 0.000 0.287 109 E C -1.287 175.163 176.600 -0.249 0.000 1.032 109 E CA -0.242 56.070 56.400 -0.148 0.000 0.839 109 E CB 1.863 31.545 29.700 -0.029 0.000 1.218 109 E HN -0.172 nan 8.360 nan 0.000 0.424 110 T N 1.449 115.759 114.554 -0.406 0.000 2.957 110 T HA 0.222 4.573 4.350 0.002 0.000 0.336 110 T C -1.197 173.037 174.700 -0.776 0.000 1.462 110 T CA -0.222 61.422 62.100 -0.759 0.000 1.073 110 T CB 1.152 69.558 68.868 -0.769 0.000 1.319 110 T HN 0.580 nan 8.240 nan 0.000 0.485 111 D N 1.813 121.673 120.400 -0.899 0.000 2.395 111 D HA 0.113 4.754 4.640 0.002 0.000 0.213 111 D C 0.835 177.068 176.300 -0.112 0.000 1.110 111 D CA -0.027 53.750 54.000 -0.371 0.000 0.835 111 D CB -0.360 40.317 40.800 -0.204 0.000 0.965 111 D HN 0.747 nan 8.370 nan 0.000 0.505 112 Y N 0.324 120.610 120.300 -0.024 0.000 3.049 112 Y HA -0.396 4.156 4.550 0.003 0.000 0.478 112 Y C 2.074 177.951 175.900 -0.039 0.000 1.177 112 Y CA 1.884 60.056 58.100 0.120 0.000 2.663 112 Y CB -1.850 36.640 38.460 0.050 0.000 0.854 112 Y HN 0.275 nan 8.280 nan 0.000 0.525 113 S N -1.066 114.649 115.700 0.026 0.000 2.517 113 S HA 0.227 4.698 4.470 0.002 0.000 0.214 113 S C 0.911 175.421 174.600 -0.151 0.000 0.991 113 S CA 0.763 58.913 58.200 -0.083 0.000 0.906 113 S CB 0.189 63.370 63.200 -0.032 0.000 0.789 113 S HN 0.678 nan 8.310 nan 0.000 0.513 114 N N -0.378 118.230 118.700 -0.155 0.000 2.509 114 N HA 0.264 5.005 4.740 0.002 0.000 0.254 114 N C -0.493 175.060 175.510 0.072 0.000 1.064 114 N CA -0.088 52.848 53.050 -0.190 0.000 0.865 114 N CB 0.673 38.768 38.487 -0.654 0.000 1.659 114 N HN 0.615 nan 8.380 nan 0.000 0.495 115 Y N -0.728 119.579 120.300 0.012 0.000 2.588 115 Y HA 0.900 5.453 4.550 0.005 0.000 0.343 115 Y C -1.790 174.112 175.900 0.004 0.000 1.065 115 Y CA -1.801 56.367 58.100 0.113 0.000 1.038 115 Y CB 1.271 39.692 38.460 -0.065 0.000 1.297 115 Y HN -0.061 nan 8.280 nan 0.000 0.467 116 A N 0.754 123.501 122.820 -0.121 0.000 2.515 116 A HA 0.733 5.055 4.320 0.002 0.000 0.298 116 A C -1.834 175.703 177.584 -0.078 0.000 1.059 116 A CA -0.743 51.075 52.037 -0.365 0.000 0.698 116 A CB 1.050 19.553 19.000 -0.828 0.000 1.289 116 A HN 0.999 nan 8.150 nan 0.000 0.404 117 c N 2.526 121.081 118.600 -0.076 0.000 2.293 117 c HA 0.659 5.231 4.570 0.002 0.000 0.323 117 c C -0.063 174.031 174.090 0.006 0.000 1.240 117 c CA -0.579 55.788 56.329 0.062 0.000 1.497 117 c CB -0.958 41.498 42.510 -0.090 0.000 2.171 117 c HN 0.697 nan 8.230 nan 0.000 0.465 118 L N 3.097 124.446 121.223 0.209 0.000 2.331 118 L HA 0.651 4.993 4.340 0.002 0.000 0.275 118 L C -0.748 176.442 176.870 0.533 0.000 1.022 118 L CA -0.666 54.272 54.840 0.163 0.000 0.812 118 L CB 1.425 43.379 42.059 -0.176 0.000 1.257 118 L HN 0.600 nan 8.230 nan 0.000 0.435 119 Y N 1.335 121.783 120.300 0.247 0.000 2.479 119 Y HA 0.542 5.094 4.550 0.002 0.000 0.338 119 Y C -0.840 175.176 175.900 0.193 0.000 1.055 119 Y CA -0.602 57.678 58.100 0.299 0.000 1.023 119 Y CB 2.264 40.866 38.460 0.237 0.000 1.287 119 Y HN 0.536 nan 8.280 nan 0.000 0.447 120 S N 4.958 120.400 115.700 -0.431 0.000 2.536 120 S HA 0.819 5.290 4.470 0.002 0.000 0.287 120 S C -1.759 172.512 174.600 -0.548 0.000 1.101 120 S CA -0.379 57.643 58.200 -0.297 0.000 0.950 120 S CB 1.123 64.348 63.200 0.041 0.000 1.056 120 S HN 0.912 nan 8.310 nan 0.000 0.481 121 c N 4.537 122.949 118.600 -0.314 0.000 2.888 121 c HA 0.852 5.423 4.570 0.002 0.000 0.308 121 c C -1.827 172.229 174.090 -0.058 0.000 1.213 121 c CA -0.521 55.695 56.329 -0.189 0.000 1.461 121 c CB 0.422 42.855 42.510 -0.128 0.000 1.934 121 c HN 0.865 nan 8.230 nan 0.000 0.474 122 I N 3.929 124.475 120.570 -0.039 0.000 2.619 122 I HA 0.408 4.580 4.170 0.002 0.000 0.292 122 I C -0.598 175.377 176.117 -0.236 0.000 1.100 122 I CA -0.009 61.237 61.300 -0.090 0.000 1.043 122 I CB 1.821 39.797 38.000 -0.041 0.000 1.239 122 I HN 0.516 nan 8.210 nan 0.000 0.420 123 D N 4.513 124.786 120.400 -0.212 0.000 2.210 123 D HA 0.305 4.947 4.640 0.002 0.000 0.249 123 D C -0.888 175.220 176.300 -0.319 0.000 1.062 123 D CA 0.023 53.888 54.000 -0.225 0.000 0.891 123 D CB 1.272 42.010 40.800 -0.104 0.000 1.186 123 D HN 0.327 nan 8.370 nan 0.000 0.432 124 Y N 0.831 121.045 120.300 -0.144 0.000 2.403 124 Y HA 0.042 4.593 4.550 0.002 0.000 0.323 124 Y C 1.743 177.481 175.900 -0.270 0.000 1.226 124 Y CA -0.942 56.979 58.100 -0.299 0.000 1.235 124 Y CB 0.798 38.779 38.460 -0.800 0.000 1.248 124 Y HN 0.296 nan 8.280 nan 0.000 0.489 125 N N 0.426 119.150 118.700 0.040 0.000 2.521 125 N HA -0.143 4.599 4.740 0.002 0.000 0.188 125 N C 0.205 175.779 175.510 0.108 0.000 1.146 125 N CA 0.683 53.774 53.050 0.068 0.000 0.893 125 N CB -0.738 37.819 38.487 0.116 0.000 0.975 125 N HN 0.622 nan 8.380 nan 0.000 0.451 126 F N -3.041 116.992 119.950 0.138 0.000 2.641 126 F HA 0.636 5.164 4.527 0.002 0.000 0.302 126 F C 1.284 177.203 175.800 0.200 0.000 1.098 126 F CA -0.567 57.494 58.000 0.102 0.000 1.318 126 F CB -0.034 38.964 39.000 -0.004 0.000 1.035 126 F HN 0.038 nan 8.300 nan 0.000 0.551 127 G N -0.480 108.343 108.800 0.038 0.000 2.159 127 G HA2 -0.274 3.687 3.960 0.002 0.000 0.227 127 G HA3 -0.274 3.687 3.960 0.002 0.000 0.227 127 G C -0.174 174.855 174.900 0.214 0.000 0.986 127 G CA -0.072 45.115 45.100 0.146 0.000 0.651 127 G HN 0.524 nan 8.290 nan 0.000 0.523 128 Y N -0.025 120.207 120.300 -0.114 0.000 2.596 128 Y HA 0.706 5.257 4.550 0.002 0.000 0.326 128 Y C 0.890 176.838 175.900 0.081 0.000 1.167 128 Y CA -0.478 57.638 58.100 0.026 0.000 1.246 128 Y CB 1.565 40.084 38.460 0.099 0.000 1.347 128 Y HN 0.496 nan 8.280 nan 0.000 0.515 129 H N -2.534 116.641 119.070 0.175 0.000 2.985 129 H HA 0.699 5.256 4.556 0.002 0.000 0.360 129 H C -1.687 173.653 175.328 0.021 0.000 1.221 129 H CA -1.170 54.833 56.048 -0.076 0.000 1.121 129 H CB 1.641 31.343 29.762 -0.099 0.000 1.854 129 H HN 0.329 nan 8.280 nan 0.000 0.551 130 S N 1.223 116.842 115.700 -0.136 0.000 2.473 130 S HA 0.373 4.844 4.470 0.002 0.000 0.307 130 S C -1.211 173.220 174.600 -0.281 0.000 1.094 130 S CA -0.788 57.345 58.200 -0.111 0.000 1.070 130 S CB 0.874 64.192 63.200 0.196 0.000 1.019 130 S HN 0.776 nan 8.310 nan 0.000 0.480 131 D N 0.288 120.370 120.400 -0.530 0.000 2.477 131 D HA 0.677 5.318 4.640 0.002 0.000 0.234 131 D C -1.250 174.385 176.300 -1.108 0.000 1.048 131 D CA -0.706 52.940 54.000 -0.590 0.000 0.959 131 D CB 0.504 41.190 40.800 -0.190 0.000 1.408 131 D HN 0.345 nan 8.370 nan 0.000 0.496 132 F N -0.167 119.635 119.950 -0.247 0.000 2.617 132 F HA 0.522 5.050 4.527 0.003 0.000 0.325 132 F C -0.384 175.183 175.800 -0.389 0.000 1.179 132 F CA -0.669 57.138 58.000 -0.322 0.000 0.965 132 F CB 2.467 41.361 39.000 -0.178 0.000 1.232 132 F HN 0.176 nan 8.300 nan 0.000 0.461 133 S N 2.803 118.230 115.700 -0.456 0.000 2.566 133 S HA 0.837 5.308 4.470 0.002 0.000 0.298 133 S C -1.215 173.091 174.600 -0.491 0.000 1.083 133 S CA -0.735 57.316 58.200 -0.248 0.000 0.978 133 S CB 1.555 64.484 63.200 -0.450 0.000 1.073 133 S HN 0.393 nan 8.310 nan 0.000 0.491 134 F N 0.735 120.889 119.950 0.339 0.000 2.588 134 F HA 0.601 5.129 4.527 0.003 0.000 0.310 134 F C -0.458 175.586 175.800 0.407 0.000 1.082 134 F CA -0.958 57.267 58.000 0.375 0.000 0.929 134 F CB 1.194 40.294 39.000 0.167 0.000 1.254 134 F HN 0.277 nan 8.300 nan 0.000 0.455 135 I N 2.833 123.766 120.570 0.604 0.000 2.362 135 I HA 0.338 4.510 4.170 0.002 0.000 0.289 135 I C -0.941 175.569 176.117 0.656 0.000 0.994 135 I CA -0.336 61.245 61.300 0.469 0.000 1.158 135 I CB 1.214 39.403 38.000 0.316 0.000 1.315 135 I HN 0.502 nan 8.210 nan 0.000 0.451 136 F N 3.772 123.858 119.950 0.226 0.000 2.422 136 F HA 0.481 5.009 4.527 0.001 0.000 0.333 136 F C 0.654 176.646 175.800 0.320 0.000 1.095 136 F CA -0.591 57.526 58.000 0.196 0.000 1.038 136 F CB 2.093 40.969 39.000 -0.207 0.000 1.156 136 F HN 0.379 nan 8.300 nan 0.000 0.483 137 S N 1.651 117.700 115.700 0.582 0.000 2.599 137 S HA 0.419 4.890 4.470 0.002 0.000 0.294 137 S C 0.593 175.475 174.600 0.470 0.000 1.094 137 S CA -0.846 57.646 58.200 0.488 0.000 0.931 137 S CB 1.702 65.074 63.200 0.286 0.000 1.093 137 S HN 0.594 nan 8.310 nan 0.000 0.488 138 R N 1.059 121.663 120.500 0.174 0.000 2.275 138 R HA 0.179 4.520 4.340 0.002 0.000 0.199 138 R C 0.616 176.984 176.300 0.113 0.000 0.989 138 R CA 0.379 56.426 56.100 -0.088 0.000 1.016 138 R CB -0.700 29.420 30.300 -0.300 0.000 0.918 138 R HN 0.734 nan 8.270 nan 0.000 0.473 139 S N -2.338 113.422 115.700 0.100 0.000 2.709 139 S HA 0.628 5.100 4.470 0.002 0.000 0.302 139 S C 0.887 175.318 174.600 -0.282 0.000 1.127 139 S CA -0.329 57.800 58.200 -0.119 0.000 0.905 139 S CB 1.873 65.026 63.200 -0.078 0.000 1.151 139 S HN -0.018 nan 8.310 nan 0.000 0.510 140 A N 0.855 123.394 122.820 -0.469 0.000 1.930 140 A HA 0.096 4.417 4.320 0.002 0.000 0.217 140 A C 0.993 178.607 177.584 0.050 0.000 1.175 140 A CA 0.778 52.638 52.037 -0.295 0.000 0.627 140 A CB -0.809 18.086 19.000 -0.174 0.000 0.815 140 A HN 0.754 nan 8.150 nan 0.000 0.443 141 N N -1.397 117.337 118.700 0.057 0.000 2.530 141 N HA 0.577 5.318 4.740 0.002 0.000 0.283 141 N C -1.416 174.136 175.510 0.071 0.000 1.238 141 N CA -0.346 52.804 53.050 0.167 0.000 0.971 141 N CB 1.557 40.109 38.487 0.108 0.000 1.195 141 N HN 0.210 nan 8.380 nan 0.000 0.583 142 L N 0.381 121.560 121.223 -0.074 0.000 2.505 142 L HA 0.511 4.852 4.340 0.002 0.000 0.266 142 L C -0.807 175.961 176.870 -0.169 0.000 0.954 142 L CA -0.503 54.182 54.840 -0.258 0.000 0.852 142 L CB 1.350 42.939 42.059 -0.784 0.000 1.282 142 L HN 0.642 nan 8.230 nan 0.000 0.403 143 A N 2.928 125.763 122.820 0.025 0.000 2.498 143 A HA 0.154 4.475 4.320 0.002 0.000 0.239 143 A C 0.956 178.458 177.584 -0.137 0.000 1.068 143 A CA 0.623 52.638 52.037 -0.036 0.000 0.766 143 A CB 0.005 18.972 19.000 -0.056 0.000 1.003 143 A HN 0.957 nan 8.150 nan 0.000 0.497 144 D N 0.535 120.858 120.400 -0.128 0.000 2.149 144 D HA -0.279 4.362 4.640 0.002 0.000 0.194 144 D C 2.098 178.276 176.300 -0.203 0.000 1.001 144 D CA 2.258 56.181 54.000 -0.129 0.000 0.849 144 D CB -0.044 40.705 40.800 -0.085 0.000 0.939 144 D HN 0.798 nan 8.370 nan 0.000 0.449 145 Q N -1.195 118.414 119.800 -0.318 0.000 2.234 145 Q HA -0.242 4.099 4.340 0.002 0.000 0.206 145 Q C 1.641 177.361 176.000 -0.467 0.000 0.980 145 Q CA 1.400 56.957 55.803 -0.410 0.000 0.869 145 Q CB -0.617 27.814 28.738 -0.512 0.000 0.912 145 Q HN 0.539 nan 8.270 nan 0.000 0.436 146 Y N 0.102 120.237 120.300 -0.275 0.000 2.347 146 Y HA -0.018 4.535 4.550 0.004 0.000 0.294 146 Y C 2.470 178.100 175.900 -0.450 0.000 1.117 146 Y CA 0.295 58.091 58.100 -0.508 0.000 1.184 146 Y CB 0.325 38.537 38.460 -0.413 0.000 1.047 146 Y HN -0.064 nan 8.280 nan 0.000 0.546 147 V N 0.764 120.572 119.914 -0.177 0.000 2.332 147 V HA -0.331 3.790 4.120 0.002 0.000 0.248 147 V C 2.009 178.035 176.094 -0.113 0.000 1.055 147 V CA 1.936 64.148 62.300 -0.147 0.000 1.038 147 V CB -0.496 31.268 31.823 -0.098 0.000 0.651 147 V HN 0.370 nan 8.190 nan 0.000 0.450 148 K N -0.295 120.031 120.400 -0.123 0.000 2.211 148 K HA -0.145 4.176 4.320 0.002 0.000 0.203 148 K C 2.219 178.763 176.600 -0.094 0.000 1.050 148 K CA 1.050 57.283 56.287 -0.089 0.000 0.945 148 K CB -0.138 32.306 32.500 -0.093 0.000 0.732 148 K HN 0.457 nan 8.250 nan 0.000 0.451 149 K N 0.415 120.718 120.400 -0.162 0.000 2.002 149 K HA -0.125 4.196 4.320 0.002 0.000 0.209 149 K C 2.301 178.848 176.600 -0.088 0.000 1.048 149 K CA 1.519 57.716 56.287 -0.151 0.000 0.930 149 K CB -0.281 32.050 32.500 -0.282 0.000 0.714 149 K HN 0.133 nan 8.250 nan 0.000 0.438 150 c N 1.641 120.187 118.600 -0.090 0.000 2.398 150 c HA -0.137 4.435 4.570 0.002 0.000 0.276 150 c C 2.418 176.599 174.090 0.152 0.000 1.222 150 c CA 1.082 57.436 56.329 0.041 0.000 1.746 150 c CB -0.861 41.716 42.510 0.113 0.000 2.039 150 c HN 0.518 nan 8.230 nan 0.000 0.470 151 E N 1.047 121.296 120.200 0.082 0.000 2.085 151 E HA -0.205 4.146 4.350 0.002 0.000 0.194 151 E C 2.349 179.028 176.600 0.131 0.000 0.994 151 E CA 1.485 57.964 56.400 0.133 0.000 0.801 151 E CB -0.346 29.388 29.700 0.058 0.000 0.743 151 E HN 0.701 nan 8.360 nan 0.000 0.453 152 A N 1.527 124.376 122.820 0.049 0.000 1.933 152 A HA -0.091 4.231 4.320 0.002 0.000 0.218 152 A C 2.409 179.994 177.584 0.003 0.000 1.175 152 A CA 1.662 53.714 52.037 0.024 0.000 0.628 152 A CB -0.618 18.378 19.000 -0.007 0.000 0.814 152 A HN 0.295 nan 8.150 nan 0.000 0.444 153 A N -1.294 121.495 122.820 -0.051 0.000 1.930 153 A HA 0.052 4.374 4.320 0.002 0.000 0.217 153 A C 1.979 179.444 177.584 -0.198 0.000 1.175 153 A CA 1.328 53.267 52.037 -0.164 0.000 0.627 153 A CB -0.674 18.163 19.000 -0.273 0.000 0.815 153 A HN 0.489 nan 8.150 nan 0.000 0.443 154 F N 0.009 119.977 119.950 0.031 0.000 2.163 154 F HA -0.055 4.473 4.527 0.001 0.000 0.297 154 F C 2.340 178.150 175.800 0.017 0.000 1.094 154 F CA 1.503 59.532 58.000 0.048 0.000 1.290 154 F CB -0.072 39.054 39.000 0.210 0.000 1.017 154 F HN 0.067 nan 8.300 nan 0.000 0.483 155 K N 0.118 120.638 120.400 0.200 0.000 2.097 155 K HA -0.230 4.091 4.320 0.002 0.000 0.206 155 K C 1.711 178.336 176.600 0.041 0.000 1.049 155 K CA 1.551 57.902 56.287 0.108 0.000 0.933 155 K CB -0.406 32.145 32.500 0.085 0.000 0.717 155 K HN 0.131 nan 8.250 nan 0.000 0.442 156 N N 1.686 120.390 118.700 0.008 0.000 2.205 156 N HA -0.165 4.576 4.740 0.002 0.000 0.186 156 N C 1.345 176.825 175.510 -0.050 0.000 1.015 156 N CA 1.199 54.232 53.050 -0.029 0.000 0.862 156 N CB -0.059 38.398 38.487 -0.050 0.000 0.986 156 N HN 0.307 nan 8.380 nan 0.000 0.429 157 I N -4.149 116.378 120.570 -0.073 0.000 3.855 157 I HA 0.320 4.491 4.170 0.002 0.000 0.327 157 I C -0.422 175.656 176.117 -0.065 0.000 1.359 157 I CA -0.227 61.005 61.300 -0.113 0.000 1.142 157 I CB -0.270 37.581 38.000 -0.249 0.000 1.041 157 I HN -0.083 nan 8.210 nan 0.000 0.403 158 N N 0.444 119.139 118.700 -0.008 0.000 2.741 158 N HA -0.132 4.610 4.740 0.002 0.000 0.250 158 N C -0.196 175.345 175.510 0.052 0.000 1.115 158 N CA 0.625 53.686 53.050 0.019 0.000 0.724 158 N CB -1.660 36.828 38.487 0.003 0.000 1.090 158 N HN 0.340 nan 8.380 nan 0.000 0.558 159 V N 1.047 121.013 119.914 0.086 0.000 2.530 159 V HA 0.082 4.204 4.120 0.002 0.000 0.282 159 V C 0.742 176.891 176.094 0.092 0.000 1.048 159 V CA -0.523 61.846 62.300 0.115 0.000 0.997 159 V CB 1.620 33.561 31.823 0.197 0.000 0.987 159 V HN 0.111 nan 8.190 nan 0.000 0.477 160 D N 3.786 124.210 120.400 0.040 0.000 2.338 160 D HA 0.047 4.688 4.640 0.002 0.000 0.255 160 D C 1.411 177.726 176.300 0.024 0.000 1.237 160 D CA 0.200 54.219 54.000 0.031 0.000 0.883 160 D CB 1.466 42.269 40.800 0.005 0.000 1.087 160 D HN 0.724 nan 8.370 nan 0.000 0.485 161 T N -0.446 114.177 114.554 0.115 0.000 3.072 161 T HA -0.159 4.192 4.350 0.002 0.000 0.266 161 T C 1.729 176.562 174.700 0.222 0.000 1.127 161 T CA 1.181 63.429 62.100 0.246 0.000 1.107 161 T CB -0.520 68.520 68.868 0.288 0.000 0.910 161 T HN 0.435 nan 8.240 nan 0.000 0.513 162 T N 0.132 114.748 114.554 0.103 0.000 3.051 162 T HA 0.015 4.367 4.350 0.002 0.000 0.269 162 T C 1.892 176.616 174.700 0.040 0.000 1.127 162 T CA 0.310 62.456 62.100 0.078 0.000 1.107 162 T CB -0.474 68.421 68.868 0.045 0.000 0.898 162 T HN 0.425 nan 8.240 nan 0.000 0.517 163 R N -0.414 120.063 120.500 -0.038 0.000 2.280 163 R HA 0.211 4.552 4.340 0.002 0.000 0.207 163 R C -0.163 176.033 176.300 -0.174 0.000 1.043 163 R CA 0.104 56.127 56.100 -0.129 0.000 1.006 163 R CB -0.291 29.868 30.300 -0.234 0.000 0.885 163 R HN 0.385 nan 8.270 nan 0.000 0.467 164 F N 0.426 120.340 119.950 -0.059 0.000 2.529 164 F HA 0.065 4.592 4.527 0.001 0.000 0.365 164 F C 0.490 176.274 175.800 -0.026 0.000 1.102 164 F CA -0.030 57.936 58.000 -0.057 0.000 1.271 164 F CB 0.729 39.706 39.000 -0.039 0.000 1.120 164 F HN -0.324 nan 8.300 nan 0.000 0.579 165 V N 3.964 123.968 119.914 0.150 0.000 2.604 165 V HA 0.274 4.395 4.120 0.002 0.000 0.305 165 V C -0.089 176.033 176.094 0.048 0.000 1.043 165 V CA -1.498 60.850 62.300 0.080 0.000 0.888 165 V CB 1.754 33.605 31.823 0.047 0.000 0.995 165 V HN 0.584 nan 8.190 nan 0.000 0.429 166 K N 2.119 122.499 120.400 -0.034 0.000 2.350 166 K HA 0.311 4.632 4.320 0.002 0.000 0.279 166 K C -0.106 176.426 176.600 -0.113 0.000 1.027 166 K CA -0.092 56.086 56.287 -0.180 0.000 0.969 166 K CB 0.636 32.991 32.500 -0.243 0.000 0.954 166 K HN 0.800 nan 8.250 nan 0.000 0.474 167 T N 2.698 117.176 114.554 -0.126 0.000 2.882 167 T HA 0.152 4.504 4.350 0.002 0.000 0.287 167 T C -0.427 174.248 174.700 -0.042 0.000 0.992 167 T CA -0.722 61.359 62.100 -0.031 0.000 1.076 167 T CB 1.277 70.176 68.868 0.051 0.000 0.961 167 T HN 0.310 nan 8.240 nan 0.000 0.490 168 V N 5.157 125.059 119.914 -0.020 0.000 2.540 168 V HA 0.123 4.245 4.120 0.002 0.000 0.297 168 V C 0.275 176.387 176.094 0.031 0.000 1.024 168 V CA 0.433 62.725 62.300 -0.014 0.000 1.105 168 V CB 0.102 31.907 31.823 -0.029 0.000 0.938 168 V HN 0.750 nan 8.190 nan 0.000 0.482 169 Q N 2.829 122.655 119.800 0.043 0.000 2.501 169 Q HA 0.780 5.121 4.340 0.002 0.000 0.288 169 Q C 0.213 176.254 176.000 0.069 0.000 1.051 169 Q CA 0.053 55.924 55.803 0.114 0.000 0.788 169 Q CB 2.647 31.494 28.738 0.181 0.000 1.469 169 Q HN 0.981 nan 8.270 nan 0.000 0.416 170 G N 0.467 109.332 108.800 0.108 0.000 2.337 170 G HA2 -0.237 3.724 3.960 0.002 0.000 0.197 170 G HA3 -0.237 3.724 3.960 0.002 0.000 0.197 170 G C 0.520 175.402 174.900 -0.030 0.000 1.238 170 G CA 0.238 45.376 45.100 0.063 0.000 1.119 170 G HN 0.773 nan 8.290 nan 0.000 0.514 171 S N -0.326 115.363 115.700 -0.019 0.000 2.419 171 S HA -0.067 4.404 4.470 0.002 0.000 0.233 171 S C 2.457 177.008 174.600 -0.083 0.000 1.016 171 S CA 2.472 60.650 58.200 -0.038 0.000 0.974 171 S CB -0.533 62.660 63.200 -0.013 0.000 0.786 171 S HN 2.226 nan 8.310 nan 0.000 0.492 172 S N -0.234 115.412 115.700 -0.090 0.000 2.555 172 S HA 0.137 4.608 4.470 0.002 0.000 0.230 172 S C 0.687 175.184 174.600 -0.173 0.000 0.978 172 S CA -0.154 57.984 58.200 -0.103 0.000 0.934 172 S CB -1.181 61.977 63.200 -0.071 0.000 0.766 172 S HN 0.575 nan 8.310 nan 0.000 0.533 173 c N 4.231 122.641 118.600 -0.317 0.000 2.388 173 c HA 0.535 5.106 4.570 0.002 0.000 0.362 173 c C -1.832 171.946 174.090 -0.521 0.000 1.266 173 c CA -1.559 54.466 56.329 -0.507 0.000 2.028 173 c CB 0.923 42.804 42.510 -1.048 0.000 2.440 173 c HN 0.416 nan 8.230 nan 0.000 0.547 174 P HA 0.135 nan 4.420 nan 0.000 0.214 174 P C 0.147 177.422 177.300 -0.043 0.000 1.826 174 P CA 0.104 63.120 63.100 -0.141 0.000 0.977 174 P CB -0.318 31.340 31.700 -0.071 0.000 1.930 175 Y N 0.186 120.513 120.300 0.045 0.000 2.207 175 Y HA -0.213 4.338 4.550 0.002 0.000 0.287 175 Y C 2.146 178.074 175.900 0.047 0.000 1.156 175 Y CA 0.847 58.986 58.100 0.066 0.000 1.182 175 Y CB -0.496 38.026 38.460 0.102 0.000 0.979 175 Y HN 0.154 nan 8.280 nan 0.000 0.521 176 D N -0.699 119.810 120.400 0.182 0.000 2.178 176 D HA -0.117 4.524 4.640 0.002 0.000 0.202 176 D C 2.026 178.373 176.300 0.078 0.000 0.974 176 D CA 1.570 55.638 54.000 0.113 0.000 0.841 176 D CB -0.300 40.549 40.800 0.081 0.000 0.953 176 D HN 0.310 nan 8.370 nan 0.000 0.478 177 T N 0.882 115.475 114.554 0.065 0.000 2.812 177 T HA -0.119 4.233 4.350 0.002 0.000 0.264 177 T C 1.952 176.685 174.700 0.056 0.000 1.042 177 T CA 0.840 62.967 62.100 0.046 0.000 1.140 177 T CB -0.128 68.757 68.868 0.028 0.000 0.870 177 T HN 0.233 nan 8.240 nan 0.000 0.445 178 Q N 1.030 120.879 119.800 0.081 0.000 2.181 178 Q HA -0.130 4.211 4.340 0.002 0.000 0.205 178 Q C 2.320 178.360 176.000 0.067 0.000 0.980 178 Q CA 1.067 56.922 55.803 0.086 0.000 0.862 178 Q CB -0.183 28.639 28.738 0.141 0.000 0.905 178 Q HN 0.589 nan 8.270 nan 0.000 0.429 179 K N 0.120 120.562 120.400 0.070 0.000 2.365 179 K HA -0.041 4.281 4.320 0.002 0.000 0.199 179 K C 1.809 178.428 176.600 0.031 0.000 1.045 179 K CA 1.571 57.885 56.287 0.044 0.000 0.962 179 K CB -0.308 32.218 32.500 0.043 0.000 0.759 179 K HN 0.194 nan 8.250 nan 0.000 0.469 180 T N -1.491 113.083 114.554 0.034 0.000 3.085 180 T HA 0.142 4.494 4.350 0.002 0.000 0.263 180 T C 0.768 175.481 174.700 0.022 0.000 1.127 180 T CA 0.037 62.152 62.100 0.025 0.000 1.103 180 T CB -0.248 68.634 68.868 0.024 0.000 0.921 180 T HN 0.087 nan 8.240 nan 0.000 0.510 181 V N 0.000 119.930 119.914 0.026 0.000 2.409 181 V HA 0.000 4.121 4.120 0.002 0.000 0.244 181 V CA 0.000 62.315 62.300 0.024 0.000 1.235 181 V CB 0.000 31.834 31.823 0.018 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556