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 1az4_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL XXXXXXYDVC GIISAEGKIY PLXXXXXXXS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KATYTXXENE DATA SEQUENCE KXKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXXXXKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GXXXXXNIGS IHAHYXDFVE DATA SEQUENCE GKGIFDSEDE FLDYWR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.662 174.600 0.103 0.000 1.055 2 S CA 0.000 58.303 58.200 0.172 0.000 1.107 2 S CB 0.000 63.247 63.200 0.079 0.000 0.593 3 L N 5.337 126.592 121.223 0.053 0.000 2.187 3 L HA 0.138 4.476 4.340 -0.002 0.000 0.213 3 L C 2.263 179.052 176.870 -0.136 0.000 1.100 3 L CA 1.882 56.564 54.840 -0.264 0.000 0.765 3 L CB -0.217 41.667 42.059 -0.292 0.000 0.904 3 L HN 0.755 nan 8.230 nan 0.000 0.437 4 R N -0.831 119.629 120.500 -0.068 0.000 2.115 4 R HA -0.136 4.203 4.340 -0.002 0.000 0.226 4 R C 2.468 178.621 176.300 -0.244 0.000 1.100 4 R CA 1.266 57.176 56.100 -0.315 0.000 0.980 4 R CB -0.227 29.833 30.300 -0.400 0.000 0.875 4 R HN 0.635 nan 8.270 nan 0.000 0.445 5 S N 0.640 116.262 115.700 -0.131 0.000 2.335 5 S HA -0.157 4.312 4.470 -0.002 0.000 0.216 5 S C 1.498 176.042 174.600 -0.094 0.000 1.032 5 S CA 1.585 59.728 58.200 -0.094 0.000 1.000 5 S CB -0.411 62.770 63.200 -0.031 0.000 0.928 5 S HN 0.282 nan 8.310 nan 0.000 0.434 6 D N 1.389 121.741 120.400 -0.081 0.000 2.133 6 D HA -0.139 4.500 4.640 -0.002 0.000 0.192 6 D C 2.386 178.621 176.300 -0.108 0.000 1.001 6 D CA 1.821 55.772 54.000 -0.081 0.000 0.844 6 D CB -1.084 39.644 40.800 -0.120 0.000 0.944 6 D HN 0.494 nan 8.370 nan 0.000 0.447 7 L N 0.789 121.922 121.223 -0.151 0.000 1.955 7 L HA -0.141 4.198 4.340 -0.002 0.000 0.213 7 L C 2.797 179.586 176.870 -0.135 0.000 1.072 7 L CA 1.983 56.736 54.840 -0.146 0.000 0.755 7 L CB -1.604 40.355 42.059 -0.166 0.000 0.888 7 L HN 0.087 nan 8.230 nan 0.000 0.432 8 I N -0.072 120.396 120.570 -0.169 0.000 2.113 8 I HA -0.361 3.808 4.170 -0.002 0.000 0.242 8 I C 2.679 178.742 176.117 -0.091 0.000 1.064 8 I CA 2.002 63.214 61.300 -0.148 0.000 1.320 8 I CB -0.679 37.218 38.000 -0.171 0.000 1.028 8 I HN 0.586 nan 8.210 nan 0.000 0.406 9 N N 1.031 119.684 118.700 -0.078 0.000 2.049 9 N HA -0.229 4.510 4.740 -0.002 0.000 0.198 9 N C 1.807 177.295 175.510 -0.036 0.000 1.030 9 N CA 2.068 55.090 53.050 -0.048 0.000 0.870 9 N CB -0.507 37.956 38.487 -0.040 0.000 1.045 9 N HN 0.456 nan 8.380 nan 0.000 0.434 10 A N 0.546 123.340 122.820 -0.043 0.000 2.015 10 A HA 0.043 4.362 4.320 -0.002 0.000 0.219 10 A C 1.392 178.970 177.584 -0.011 0.000 1.163 10 A CA 0.529 52.547 52.037 -0.032 0.000 0.646 10 A CB -0.331 18.646 19.000 -0.040 0.000 0.806 10 A HN 0.191 nan 8.150 nan 0.000 0.448 19 D N 1.145 121.752 120.400 0.346 0.000 2.349 19 D HA 0.661 5.300 4.640 -0.002 0.000 0.232 19 D C -0.587 175.898 176.300 0.308 0.000 1.071 19 D CA -0.326 53.894 54.000 0.367 0.000 0.832 19 D CB 1.545 42.466 40.800 0.201 0.000 1.086 19 D HN 0.247 nan 8.370 nan 0.000 0.504 20 V N 2.314 122.360 119.914 0.219 0.000 2.733 20 V HA 0.453 4.572 4.120 -0.002 0.000 0.306 20 V C 0.583 176.587 176.094 -0.149 0.000 1.084 20 V CA -0.669 61.649 62.300 0.030 0.000 0.905 20 V CB 1.800 33.606 31.823 -0.029 0.000 1.010 20 V HN 0.982 nan 8.190 nan 0.000 0.424 21 C N 1.559 120.776 119.300 -0.139 0.000 3.657 21 C HA 0.831 5.289 4.460 -0.002 0.000 0.291 21 C C 0.675 175.561 174.990 -0.174 0.000 1.572 21 C CA -0.326 58.573 59.018 -0.198 0.000 1.818 21 C CB -0.291 27.347 27.740 -0.170 0.000 2.903 21 C HN 2.187 nan 8.230 nan 0.000 0.632 22 G N 0.467 109.190 108.800 -0.128 0.000 2.451 22 G HA2 0.562 4.520 3.960 -0.002 0.000 0.292 22 G HA3 0.562 4.520 3.960 -0.002 0.000 0.292 22 G C -2.143 172.731 174.900 -0.043 0.000 1.427 22 G CA -0.512 44.541 45.100 -0.079 0.000 0.792 22 G HN 0.046 nan 8.290 nan 0.000 0.498 23 I N 0.378 120.959 120.570 0.018 0.000 2.493 23 I HA 0.600 4.769 4.170 -0.002 0.000 0.298 23 I C -0.076 176.099 176.117 0.097 0.000 0.998 23 I CA -0.907 60.407 61.300 0.024 0.000 1.137 23 I CB 1.890 39.892 38.000 0.004 0.000 1.310 23 I HN 0.542 nan 8.210 nan 0.000 0.445 24 I N 4.780 125.388 120.570 0.064 0.000 2.441 24 I HA 0.479 4.647 4.170 -0.002 0.000 0.295 24 I C 0.237 176.413 176.117 0.098 0.000 0.994 24 I CA -0.115 61.237 61.300 0.087 0.000 1.144 24 I CB 1.247 39.271 38.000 0.041 0.000 1.314 24 I HN 0.730 nan 8.210 nan 0.000 0.445 25 S N 5.622 121.408 115.700 0.144 0.000 2.652 25 S HA 0.501 4.970 4.470 -0.002 0.000 0.270 25 S C 1.210 175.851 174.600 0.069 0.000 1.243 25 S CA 0.028 58.307 58.200 0.131 0.000 0.999 25 S CB 1.714 65.046 63.200 0.220 0.000 0.973 25 S HN 0.860 nan 8.310 nan 0.000 0.544 26 A N 1.102 123.953 122.820 0.052 0.000 1.908 26 A HA -0.071 4.248 4.320 -0.002 0.000 0.218 26 A C 1.828 179.429 177.584 0.029 0.000 1.181 26 A CA 1.933 53.989 52.037 0.031 0.000 0.627 26 A CB -1.221 17.794 19.000 0.024 0.000 0.818 26 A HN 0.926 nan 8.150 nan 0.000 0.445 27 E N -0.559 119.663 120.200 0.036 0.000 2.405 27 E HA 0.253 4.602 4.350 -0.002 0.000 0.194 27 E C 1.163 177.773 176.600 0.017 0.000 1.149 27 E CA 0.668 57.083 56.400 0.025 0.000 0.933 27 E CB -1.044 28.673 29.700 0.027 0.000 1.028 27 E HN 0.718 nan 8.360 nan 0.000 0.487 28 G N 0.440 109.253 108.800 0.021 0.000 2.220 28 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.269 28 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.269 28 G C 0.347 175.250 174.900 0.005 0.000 0.977 28 G CA 0.719 45.827 45.100 0.013 0.000 0.634 28 G HN 0.381 nan 8.290 nan 0.000 0.539 29 K N -0.149 120.248 120.400 -0.005 0.000 2.319 29 K HA 0.543 4.862 4.320 -0.002 0.000 0.265 29 K C 0.139 176.706 176.600 -0.055 0.000 1.000 29 K CA 0.089 56.333 56.287 -0.072 0.000 0.943 29 K CB 0.746 33.149 32.500 -0.163 0.000 0.950 29 K HN 0.282 nan 8.250 nan 0.000 0.485 30 I N 2.443 122.950 120.570 -0.105 0.000 2.436 30 I HA 0.190 4.359 4.170 -0.002 0.000 0.289 30 I C -1.068 175.000 176.117 -0.082 0.000 1.010 30 I CA -0.791 60.496 61.300 -0.023 0.000 1.098 30 I CB 1.055 39.056 38.000 0.003 0.000 1.266 30 I HN 0.400 nan 8.210 nan 0.000 0.434 31 Y N 7.212 127.528 120.300 0.026 0.000 2.341 31 Y HA 0.348 4.896 4.550 -0.002 0.000 0.340 31 Y C -1.984 173.907 175.900 -0.017 0.000 0.997 31 Y CA -2.469 55.648 58.100 0.029 0.000 1.149 31 Y CB 0.738 39.199 38.460 0.002 0.000 1.171 31 Y HN 0.329 nan 8.280 nan 0.000 0.494 32 P HA 0.011 nan 4.420 nan 0.000 0.268 32 P C 0.048 177.342 177.300 -0.010 0.000 1.205 32 P CA 0.058 63.150 63.100 -0.015 0.000 0.771 32 P CB 1.233 32.929 31.700 -0.007 0.000 0.858 42 T N 2.720 117.201 114.554 -0.121 0.000 2.894 42 T HA 0.284 4.633 4.350 -0.002 0.000 0.258 42 T C 1.549 176.156 174.700 -0.155 0.000 1.043 42 T CA 1.291 63.336 62.100 -0.092 0.000 1.141 42 T CB -0.343 68.466 68.868 -0.098 0.000 0.873 42 T HN 0.257 nan 8.240 nan 0.000 0.449 43 I N 1.256 121.644 120.570 -0.304 0.000 2.151 43 I HA -0.152 4.016 4.170 -0.002 0.000 0.243 43 I C 1.817 177.700 176.117 -0.389 0.000 1.080 43 I CA 1.430 62.458 61.300 -0.453 0.000 1.339 43 I CB -0.582 37.062 38.000 -0.593 0.000 1.039 43 I HN 0.159 nan 8.210 nan 0.000 0.409 44 F N 0.452 120.287 119.950 -0.191 0.000 2.171 44 F HA -0.194 4.332 4.527 -0.002 0.000 0.300 44 F C 2.540 178.325 175.800 -0.024 0.000 1.090 44 F CA 1.316 59.175 58.000 -0.235 0.000 1.293 44 F CB -1.146 37.565 39.000 -0.482 0.000 1.013 44 F HN 0.098 nan 8.300 nan 0.000 0.486 45 E N 0.519 120.832 120.200 0.188 0.000 2.049 45 E HA -0.243 4.106 4.350 -0.002 0.000 0.198 45 E C 2.267 178.989 176.600 0.204 0.000 1.007 45 E CA 1.387 57.916 56.400 0.216 0.000 0.809 45 E CB -0.558 29.219 29.700 0.128 0.000 0.749 45 E HN 0.415 nan 8.360 nan 0.000 0.450 46 L N -0.529 120.735 121.223 0.068 0.000 2.131 46 L HA -0.159 4.179 4.340 -0.002 0.000 0.210 46 L C 1.871 178.811 176.870 0.116 0.000 1.092 46 L CA 1.209 56.065 54.840 0.028 0.000 0.759 46 L CB -0.163 41.823 42.059 -0.122 0.000 0.903 46 L HN 0.105 nan 8.230 nan 0.000 0.435 47 F N 0.128 120.147 119.950 0.115 0.000 2.163 47 F HA -0.118 4.408 4.527 -0.002 0.000 0.297 47 F C 2.704 178.610 175.800 0.175 0.000 1.094 47 F CA 1.279 59.367 58.000 0.148 0.000 1.290 47 F CB -0.953 38.194 39.000 0.246 0.000 1.017 47 F HN 0.098 nan 8.300 nan 0.000 0.483 48 S N -0.278 115.670 115.700 0.413 0.000 2.355 48 S HA -0.197 4.272 4.470 -0.002 0.000 0.222 48 S C 2.104 176.742 174.600 0.064 0.000 1.031 48 S CA 1.107 59.450 58.200 0.239 0.000 0.993 48 S CB -0.395 62.932 63.200 0.211 0.000 0.859 48 S HN 0.262 nan 8.310 nan 0.000 0.453 49 R N 1.822 122.411 120.500 0.148 0.000 2.162 49 R HA -0.170 4.169 4.340 -0.002 0.000 0.245 49 R C -0.781 175.562 176.300 0.072 0.000 1.129 49 R CA 2.398 58.593 56.100 0.160 0.000 0.940 49 R CB -1.422 29.085 30.300 0.345 0.000 0.875 49 R HN 0.351 nan 8.270 nan 0.000 0.437 50 P HA -0.173 nan 4.420 nan 0.000 0.215 50 P C 1.412 178.728 177.300 0.027 0.000 1.153 50 P CA 1.722 64.864 63.100 0.070 0.000 0.853 50 P CB -0.186 31.569 31.700 0.092 0.000 0.788 51 I N -0.621 119.962 120.570 0.022 0.000 2.202 51 I HA -0.186 3.983 4.170 -0.002 0.000 0.242 51 I C 2.821 178.897 176.117 -0.068 0.000 1.091 51 I CA 1.178 62.470 61.300 -0.013 0.000 1.368 51 I CB -0.824 37.181 38.000 0.008 0.000 1.058 51 I HN -0.204 nan 8.210 nan 0.000 0.410 52 I N 1.335 121.821 120.570 -0.140 0.000 2.194 52 I HA -0.337 3.832 4.170 -0.002 0.000 0.246 52 I C 2.309 178.336 176.117 -0.151 0.000 1.093 52 I CA 1.640 62.798 61.300 -0.235 0.000 1.355 52 I CB -0.633 37.023 38.000 -0.573 0.000 1.046 52 I HN 0.390 nan 8.210 nan 0.000 0.413 53 N N 1.288 119.937 118.700 -0.086 0.000 2.171 53 N HA -0.189 4.550 4.740 -0.002 0.000 0.184 53 N C 1.827 177.332 175.510 -0.008 0.000 1.021 53 N CA 1.369 54.408 53.050 -0.019 0.000 0.854 53 N CB -0.195 38.310 38.487 0.030 0.000 0.994 53 N HN 0.434 nan 8.380 nan 0.000 0.426 54 K N 1.404 121.798 120.400 -0.009 0.000 2.211 54 K HA 0.016 4.335 4.320 -0.002 0.000 0.203 54 K C 1.731 178.333 176.600 0.003 0.000 1.050 54 K CA 0.994 57.283 56.287 0.003 0.000 0.945 54 K CB -0.118 32.385 32.500 0.004 0.000 0.732 54 K HN 0.053 nan 8.250 nan 0.000 0.451 55 I N 1.124 121.675 120.570 -0.030 0.000 2.333 55 I HA -0.010 4.158 4.170 -0.002 0.000 0.246 55 I C 2.458 178.552 176.117 -0.039 0.000 1.106 55 I CA 1.190 62.459 61.300 -0.051 0.000 1.411 55 I CB -1.261 36.666 38.000 -0.121 0.000 1.082 55 I HN 0.358 nan 8.210 nan 0.000 0.420 56 A N 1.648 124.438 122.820 -0.049 0.000 1.933 56 A HA -0.234 4.084 4.320 -0.002 0.000 0.218 56 A C 2.190 179.863 177.584 0.148 0.000 1.175 56 A CA 1.929 53.978 52.037 0.019 0.000 0.628 56 A CB -0.766 18.219 19.000 -0.025 0.000 0.814 56 A HN 0.651 nan 8.150 nan 0.000 0.444 57 E N -0.023 120.229 120.200 0.087 0.000 2.268 57 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 57 E C 1.759 178.423 176.600 0.107 0.000 0.995 57 E CA 1.342 57.791 56.400 0.081 0.000 0.836 57 E CB -0.251 29.476 29.700 0.046 0.000 0.763 57 E HN 0.625 nan 8.360 nan 0.000 0.491 58 K N -0.307 120.179 120.400 0.144 0.000 2.487 58 K HA -0.050 4.269 4.320 -0.002 0.000 0.192 58 K C 0.896 177.697 176.600 0.336 0.000 1.027 58 K CA 0.587 56.989 56.287 0.192 0.000 1.054 58 K CB 0.156 32.767 32.500 0.185 0.000 0.824 58 K HN 0.360 nan 8.250 nan 0.000 0.510 59 H N -2.148 116.995 119.070 0.122 0.000 3.622 59 H HA 0.123 4.677 4.556 -0.002 0.000 0.259 59 H C 0.319 175.727 175.328 0.133 0.000 1.145 59 H CA 0.407 56.569 56.048 0.189 0.000 1.178 59 H CB 1.674 31.633 29.762 0.328 0.000 1.542 59 H HN 0.384 nan 8.280 nan 0.000 0.586 60 G N 1.062 109.979 108.800 0.195 0.000 2.141 60 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.195 60 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.195 60 G C -0.772 174.057 174.900 -0.118 0.000 1.012 60 G CA -0.329 44.770 45.100 -0.003 0.000 0.696 60 G HN 0.224 nan 8.290 nan 0.000 0.508 61 Y N -0.381 119.893 120.300 -0.043 0.000 2.361 61 Y HA 0.673 5.222 4.550 -0.002 0.000 0.332 61 Y C 0.828 176.609 175.900 -0.197 0.000 1.101 61 Y CA -1.079 56.945 58.100 -0.127 0.000 1.137 61 Y CB 1.393 39.798 38.460 -0.090 0.000 1.207 61 Y HN 0.328 nan 8.280 nan 0.000 0.463 62 I N 3.490 123.905 120.570 -0.258 0.000 2.385 62 I HA 0.573 4.742 4.170 -0.002 0.000 0.294 62 I C -1.107 174.860 176.117 -0.251 0.000 0.988 62 I CA -0.597 60.526 61.300 -0.294 0.000 1.265 62 I CB 0.610 38.345 38.000 -0.442 0.000 1.388 62 I HN 0.329 nan 8.210 nan 0.000 0.480 63 V N 6.472 126.343 119.914 -0.071 0.000 2.837 63 V HA 0.533 4.651 4.120 -0.002 0.000 0.310 63 V C -0.208 175.923 176.094 0.063 0.000 1.059 63 V CA -0.533 61.792 62.300 0.041 0.000 1.004 63 V CB 1.536 33.436 31.823 0.128 0.000 1.045 63 V HN 0.831 nan 8.190 nan 0.000 0.465 64 E N 1.183 121.454 120.200 0.119 0.000 2.343 64 E HA 0.347 4.696 4.350 -0.002 0.000 0.286 64 E C -1.181 175.435 176.600 0.026 0.000 0.915 64 E CA -0.463 55.998 56.400 0.101 0.000 0.784 64 E CB 1.980 31.804 29.700 0.206 0.000 1.251 64 E HN 0.808 nan 8.360 nan 0.000 0.407 65 E N 2.785 122.944 120.200 -0.067 0.000 2.330 65 E HA 0.438 4.787 4.350 -0.002 0.000 0.256 65 E C -2.283 174.249 176.600 -0.113 0.000 1.146 65 E CA -1.910 54.366 56.400 -0.206 0.000 0.945 65 E CB 1.084 30.616 29.700 -0.280 0.000 1.182 65 E HN 0.301 nan 8.360 nan 0.000 0.480 66 P HA 0.183 nan 4.420 nan 0.000 0.282 66 P C -0.585 176.656 177.300 -0.097 0.000 1.259 66 P CA -0.160 62.895 63.100 -0.076 0.000 0.826 66 P CB 0.657 32.337 31.700 -0.033 0.000 1.064 67 K N -1.231 119.099 120.400 -0.117 0.000 2.437 67 K HA 0.542 4.861 4.320 -0.002 0.000 0.205 67 K C 0.550 177.048 176.600 -0.171 0.000 1.026 67 K CA 0.740 56.954 56.287 -0.122 0.000 1.153 67 K CB -0.505 31.935 32.500 -0.100 0.000 0.863 67 K HN 0.728 nan 8.250 nan 0.000 0.502 68 Q N -1.865 117.797 119.800 -0.230 0.000 2.578 68 Q HA 0.661 4.999 4.340 -0.002 0.000 0.284 68 Q C -0.227 175.666 176.000 -0.178 0.000 0.960 68 Q CA -0.232 55.413 55.803 -0.263 0.000 0.809 68 Q CB -0.147 28.306 28.738 -0.476 0.000 1.462 68 Q HN 1.247 nan 8.270 nan 0.000 0.392 69 Q N -0.218 119.534 119.800 -0.080 0.000 2.392 69 Q HA 0.565 4.904 4.340 -0.002 0.000 0.262 69 Q C 1.032 177.105 176.000 0.122 0.000 1.003 69 Q CA 1.068 56.879 55.803 0.014 0.000 0.888 69 Q CB -0.820 27.929 28.738 0.019 0.000 1.260 69 Q HN 2.753 nan 8.270 nan 0.000 0.435 70 N N 0.971 119.761 118.700 0.151 0.000 2.681 70 N HA -0.137 4.602 4.740 -0.002 0.000 0.259 70 N C -0.408 175.305 175.510 0.338 0.000 1.066 70 N CA 1.112 54.288 53.050 0.210 0.000 0.717 70 N CB -2.309 36.283 38.487 0.175 0.000 0.885 70 N HN 0.955 nan 8.380 nan 0.000 0.547 71 H N -0.928 118.180 119.070 0.064 0.000 2.840 71 H HA 0.362 4.916 4.556 -0.002 0.000 0.340 71 H C -1.106 174.243 175.328 0.035 0.000 1.004 71 H CA -0.573 55.504 56.048 0.048 0.000 1.288 71 H CB 1.319 31.081 29.762 0.000 0.000 1.607 71 H HN 0.571 nan 8.280 nan 0.000 0.522 72 Y N 6.545 126.739 120.300 -0.177 0.000 2.316 72 Y HA 0.242 4.791 4.550 -0.002 0.000 0.331 72 Y C -2.577 173.184 175.900 -0.231 0.000 1.083 72 Y CA -1.573 56.351 58.100 -0.293 0.000 1.206 72 Y CB 1.041 39.021 38.460 -0.799 0.000 1.195 72 Y HN 0.430 nan 8.280 nan 0.000 0.497 73 P HA 0.246 nan 4.420 nan 0.000 0.296 73 P C -0.651 176.475 177.300 -0.290 0.000 1.297 73 P CA -0.395 62.225 63.100 -0.800 0.000 0.947 73 P CB 2.088 33.002 31.700 -1.310 0.000 1.366 74 D N -0.729 119.566 120.400 -0.176 0.000 2.149 74 D HA -0.042 4.596 4.640 -0.002 0.000 0.198 74 D C 0.008 176.047 176.300 -0.435 0.000 0.990 74 D CA 1.972 55.856 54.000 -0.194 0.000 0.839 74 D CB -0.309 40.516 40.800 0.040 0.000 0.948 74 D HN 0.317 nan 8.370 nan 0.000 0.460 75 F N -0.502 119.396 119.950 -0.085 0.000 2.585 75 F HA 0.281 4.807 4.527 -0.002 0.000 0.319 75 F C -0.284 175.472 175.800 -0.074 0.000 1.165 75 F CA -0.932 57.038 58.000 -0.051 0.000 0.949 75 F CB 1.925 40.906 39.000 -0.032 0.000 1.218 75 F HN -0.445 nan 8.300 nan 0.000 0.453 76 T N 4.071 118.711 114.554 0.145 0.000 2.824 76 T HA 0.809 5.158 4.350 -0.002 0.000 0.280 76 T C -0.579 174.181 174.700 0.099 0.000 0.995 76 T CA -0.763 61.401 62.100 0.108 0.000 1.009 76 T CB 1.349 70.343 68.868 0.210 0.000 0.955 76 T HN 0.371 nan 8.240 nan 0.000 0.452 77 L N 3.436 124.670 121.223 0.019 0.000 2.386 77 L HA 0.789 5.128 4.340 -0.002 0.000 0.271 77 L C -1.105 175.871 176.870 0.176 0.000 0.993 77 L CA -1.402 53.461 54.840 0.038 0.000 0.819 77 L CB 1.578 43.588 42.059 -0.082 0.000 1.294 77 L HN 0.886 nan 8.230 nan 0.000 0.414 78 Y N -0.206 120.159 120.300 0.108 0.000 2.624 78 Y HA 0.547 5.096 4.550 -0.002 0.000 0.334 78 Y C -1.360 174.461 175.900 -0.132 0.000 1.155 78 Y CA -1.454 56.642 58.100 -0.008 0.000 1.046 78 Y CB 1.157 39.493 38.460 -0.206 0.000 1.316 78 Y HN 0.270 nan 8.280 nan 0.000 0.457 79 K N 3.062 123.382 120.400 -0.133 0.000 2.248 79 K HA 0.296 4.615 4.320 -0.002 0.000 0.281 79 K C -2.300 174.321 176.600 0.035 0.000 1.054 79 K CA -2.285 53.863 56.287 -0.231 0.000 0.903 79 K CB 1.586 33.913 32.500 -0.289 0.000 1.077 79 K HN 0.503 nan 8.250 nan 0.000 0.474 80 P HA -0.202 nan 4.420 nan 0.000 0.218 80 P C 0.839 178.170 177.300 0.051 0.000 1.146 80 P CA 1.330 64.524 63.100 0.158 0.000 0.820 80 P CB 0.292 32.037 31.700 0.075 0.000 0.778 81 S N -2.187 113.510 115.700 -0.006 0.000 2.522 81 S HA 0.009 4.478 4.470 -0.002 0.000 0.227 81 S C 0.668 175.244 174.600 -0.040 0.000 0.986 81 S CA 0.488 58.672 58.200 -0.026 0.000 0.929 81 S CB -0.382 62.796 63.200 -0.036 0.000 0.769 81 S HN 0.116 nan 8.310 nan 0.000 0.529 82 E N 1.896 122.068 120.200 -0.045 0.000 2.795 82 E HA 0.223 4.572 4.350 -0.002 0.000 0.226 82 E C -2.272 174.268 176.600 -0.101 0.000 1.088 82 E CA -1.668 54.693 56.400 -0.064 0.000 0.812 82 E CB 1.617 31.281 29.700 -0.060 0.000 1.328 82 E HN 0.287 nan 8.360 nan 0.000 0.410 83 P HA -0.047 nan 4.420 nan 0.000 0.222 83 P C 0.545 177.645 177.300 -0.333 0.000 1.153 83 P CA 0.602 63.494 63.100 -0.346 0.000 0.798 83 P CB 0.479 31.981 31.700 -0.331 0.000 0.796 84 N N 0.069 118.655 118.700 -0.191 0.000 2.375 84 N HA 0.142 4.881 4.740 -0.002 0.000 0.220 84 N C 0.432 175.874 175.510 -0.113 0.000 1.170 84 N CA 0.334 53.299 53.050 -0.141 0.000 0.833 84 N CB -0.565 37.879 38.487 -0.071 0.000 1.069 84 N HN 0.119 nan 8.380 nan 0.000 0.479 85 K N 0.403 120.718 120.400 -0.141 0.000 3.350 85 K HA 0.213 4.531 4.320 -0.002 0.000 0.167 85 K C -0.317 176.220 176.600 -0.105 0.000 1.058 85 K CA -0.567 55.668 56.287 -0.087 0.000 0.783 85 K CB -0.215 32.265 32.500 -0.034 0.000 0.872 85 K HN 0.074 nan 8.250 nan 0.000 0.561 86 K N 0.355 120.602 120.400 -0.254 0.000 2.110 86 K HA 0.649 4.968 4.320 -0.002 0.000 0.263 86 K C -0.457 175.936 176.600 -0.345 0.000 0.975 86 K CA -0.805 55.283 56.287 -0.332 0.000 0.895 86 K CB 1.851 33.922 32.500 -0.716 0.000 1.060 86 K HN 0.375 nan 8.250 nan 0.000 0.448 87 I N 1.492 121.886 120.570 -0.293 0.000 2.441 87 I HA 0.331 4.500 4.170 -0.002 0.000 0.295 87 I C -0.339 175.595 176.117 -0.305 0.000 0.994 87 I CA -0.761 60.298 61.300 -0.402 0.000 1.144 87 I CB 1.914 39.537 38.000 -0.629 0.000 1.314 87 I HN 0.616 nan 8.210 nan 0.000 0.445 88 A N 7.459 130.093 122.820 -0.310 0.000 2.330 88 A HA 0.871 5.190 4.320 -0.002 0.000 0.327 88 A C -0.742 176.697 177.584 -0.240 0.000 1.155 88 A CA -0.479 51.401 52.037 -0.262 0.000 0.803 88 A CB 0.953 19.637 19.000 -0.526 0.000 1.208 88 A HN 0.655 nan 8.150 nan 0.000 0.477 89 I N 1.227 121.734 120.570 -0.104 0.000 2.608 89 I HA 0.387 4.556 4.170 -0.002 0.000 0.295 89 I C -1.104 175.081 176.117 0.112 0.000 1.049 89 I CA -0.524 60.822 61.300 0.077 0.000 1.063 89 I CB 2.383 40.450 38.000 0.111 0.000 1.248 89 I HN 0.614 nan 8.210 nan 0.000 0.424 90 D N 5.930 126.434 120.400 0.175 0.000 2.757 90 D HA 0.341 4.979 4.640 -0.002 0.000 0.249 90 D C -0.967 175.419 176.300 0.142 0.000 1.168 90 D CA -0.427 53.688 54.000 0.191 0.000 0.870 90 D CB 2.386 43.353 40.800 0.278 0.000 1.411 90 D HN 0.156 nan 8.370 nan 0.000 0.525 91 I N 3.651 124.332 120.570 0.185 0.000 2.337 91 I HA 0.185 4.353 4.170 -0.002 0.000 0.291 91 I C 0.463 176.660 176.117 0.134 0.000 1.046 91 I CA -0.237 61.160 61.300 0.162 0.000 1.324 91 I CB 0.422 38.595 38.000 0.289 0.000 1.409 91 I HN 0.059 nan 8.210 nan 0.000 0.494 92 K N 5.329 125.730 120.400 0.001 0.000 2.270 92 K HA 0.853 5.172 4.320 -0.002 0.000 0.255 92 K C -0.820 175.851 176.600 0.119 0.000 0.936 92 K CA -0.679 55.615 56.287 0.012 0.000 0.809 92 K CB 3.088 35.430 32.500 -0.263 0.000 1.131 92 K HN 0.669 nan 8.250 nan 0.000 0.427 93 A N 1.286 124.348 122.820 0.403 0.000 2.488 93 A HA 0.663 4.982 4.320 -0.002 0.000 0.298 93 A C -0.604 177.215 177.584 0.391 0.000 1.044 93 A CA -0.472 51.852 52.037 0.478 0.000 0.693 93 A CB 1.936 21.250 19.000 0.523 0.000 1.272 93 A HN 0.608 nan 8.150 nan 0.000 0.402 94 T N 0.122 114.753 114.554 0.128 0.000 2.618 94 T HA 0.827 5.176 4.350 -0.002 0.000 0.286 94 T C -1.845 172.499 174.700 -0.593 0.000 1.027 94 T CA -0.211 61.713 62.100 -0.293 0.000 1.063 94 T CB 1.144 69.653 68.868 -0.598 0.000 1.440 94 T HN 1.452 nan 8.240 nan 0.000 0.505 95 Y N -0.601 119.333 120.300 -0.609 0.000 2.625 95 Y HA 0.803 5.351 4.550 -0.002 0.000 0.338 95 Y C -0.422 175.271 175.900 -0.346 0.000 1.123 95 Y CA -1.461 56.223 58.100 -0.693 0.000 1.046 95 Y CB 0.404 38.329 38.460 -0.893 0.000 1.299 95 Y HN 0.840 nan 8.280 nan 0.000 0.464 100 N N 0.999 119.693 118.700 -0.010 0.000 4.024 100 N HA -0.157 4.582 4.740 -0.002 0.000 0.314 100 N C 0.218 175.727 175.510 -0.003 0.000 2.184 100 N CA 2.069 55.119 53.050 -0.000 0.000 3.009 100 N CB 0.064 38.557 38.487 0.010 0.000 0.309 100 N HN 1.180 nan 8.380 nan 0.000 0.786 101 E N -0.138 120.065 120.200 0.005 0.000 0.704 101 E HA 0.175 4.523 4.350 -0.002 0.000 0.146 101 E C -1.031 175.579 176.600 0.017 0.000 2.427 101 E CA -1.076 55.325 56.400 0.002 0.000 1.427 101 E CB 0.010 29.699 29.700 -0.018 0.000 0.782 101 E HN 0.184 nan 8.360 nan 0.000 0.859 105 F N 0.173 120.242 119.950 0.198 0.000 2.585 105 F HA 0.878 5.403 4.527 -0.003 0.000 0.350 105 F C 1.158 177.049 175.800 0.151 0.000 1.074 105 F CA -0.886 57.203 58.000 0.149 0.000 1.032 105 F CB 2.748 41.836 39.000 0.146 0.000 1.330 105 F HN 0.412 nan 8.300 nan 0.000 0.495 106 T N 1.273 116.047 114.554 0.367 0.000 2.907 106 T HA 0.685 5.034 4.350 -0.002 0.000 0.292 106 T C -1.144 173.683 174.700 0.212 0.000 1.043 106 T CA -0.584 61.650 62.100 0.224 0.000 1.003 106 T CB 0.873 69.842 68.868 0.168 0.000 1.084 106 T HN 0.370 nan 8.240 nan 0.000 0.483 107 L N 3.683 124.983 121.223 0.128 0.000 2.470 107 L HA 0.519 4.857 4.340 -0.002 0.000 0.253 107 L C 1.109 178.020 176.870 0.068 0.000 1.163 107 L CA -0.699 54.214 54.840 0.121 0.000 0.932 107 L CB 0.493 42.633 42.059 0.134 0.000 1.213 107 L HN 1.014 nan 8.230 nan 0.000 0.485 108 G N 2.036 110.907 108.800 0.118 0.000 2.582 108 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.288 108 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.288 108 G C 0.144 175.050 174.900 0.010 0.000 1.247 108 G CA -0.103 45.071 45.100 0.123 0.000 0.972 108 G HN 0.849 nan 8.290 nan 0.000 0.557 109 G N -2.774 105.985 108.800 -0.069 0.000 2.542 109 G HA2 0.790 4.749 3.960 -0.002 0.000 0.311 109 G HA3 0.790 4.749 3.960 -0.002 0.000 0.311 109 G C -0.104 174.551 174.900 -0.408 0.000 1.298 109 G CA 0.412 45.393 45.100 -0.197 0.000 0.973 109 G HN 2.102 nan 8.290 nan 0.000 0.487 110 Y N -0.003 120.098 120.300 -0.333 0.000 2.625 110 Y HA 0.404 4.953 4.550 -0.002 0.000 0.285 110 Y C 1.799 177.556 175.900 -0.238 0.000 1.168 110 Y CA 0.715 58.620 58.100 -0.325 0.000 1.250 110 Y CB -0.329 38.005 38.460 -0.209 0.000 1.130 110 Y HN 0.608 nan 8.280 nan 0.000 0.526 111 T N -1.743 112.651 114.554 -0.267 0.000 2.999 111 T HA 0.029 4.378 4.350 -0.002 0.000 0.247 111 T C 1.842 176.387 174.700 -0.259 0.000 1.012 111 T CA 1.140 63.121 62.100 -0.198 0.000 1.048 111 T CB -0.174 68.623 68.868 -0.118 0.000 1.020 111 T HN 0.574 nan 8.240 nan 0.000 0.478 112 S N 3.010 118.486 115.700 -0.372 0.000 2.574 112 S HA 0.138 4.606 4.470 -0.002 0.000 0.160 112 S C 1.710 176.057 174.600 -0.423 0.000 1.125 112 S CA 0.209 58.208 58.200 -0.335 0.000 1.836 112 S CB -1.190 61.895 63.200 -0.191 0.000 0.514 112 S HN 0.382 nan 8.310 nan 0.000 0.411 113 F N 1.949 121.775 119.950 -0.206 0.000 2.271 113 F HA -0.039 4.487 4.527 -0.002 0.000 0.302 113 F C 2.146 177.609 175.800 -0.562 0.000 1.063 113 F CA 0.897 58.753 58.000 -0.240 0.000 1.362 113 F CB -0.935 38.007 39.000 -0.097 0.000 1.060 113 F HN 0.395 nan 8.300 nan 0.000 0.521 114 I N 0.407 120.313 120.570 -1.107 0.000 2.617 114 I HA 0.051 4.220 4.170 -0.002 0.000 0.256 114 I C 2.379 178.124 176.117 -0.619 0.000 1.167 114 I CA 1.366 61.972 61.300 -1.157 0.000 1.469 114 I CB -0.283 37.124 38.000 -0.988 0.000 1.098 114 I HN 0.187 nan 8.210 nan 0.000 0.436 115 R N 0.676 120.917 120.500 -0.431 0.000 2.307 115 R HA 0.282 4.620 4.340 -0.002 0.000 0.200 115 R C 1.592 177.792 176.300 -0.168 0.000 0.893 115 R CA 1.021 56.971 56.100 -0.249 0.000 1.042 115 R CB -2.017 28.160 30.300 -0.206 0.000 1.059 115 R HN 0.671 nan 8.270 nan 0.000 0.530 116 N N -0.023 118.574 118.700 -0.171 0.000 2.511 116 N HA 0.071 4.809 4.740 -0.002 0.000 0.190 116 N C 1.338 176.841 175.510 -0.010 0.000 1.037 116 N CA 1.317 54.323 53.050 -0.074 0.000 0.895 116 N CB 0.038 38.489 38.487 -0.061 0.000 1.149 116 N HN 0.588 nan 8.380 nan 0.000 0.437 117 N N -3.285 115.428 118.700 0.022 0.000 2.509 117 N HA -0.175 4.564 4.740 -0.002 0.000 0.201 117 N C 0.902 176.529 175.510 0.195 0.000 1.341 117 N CA 3.313 56.462 53.050 0.165 0.000 2.622 117 N CB -1.731 36.857 38.487 0.168 0.000 0.861 117 N HN 0.763 nan 8.380 nan 0.000 0.466 118 T N -1.720 112.906 114.554 0.121 0.000 3.069 118 T HA 0.594 4.943 4.350 -0.002 0.000 0.252 118 T C 0.480 175.228 174.700 0.080 0.000 1.053 118 T CA 1.286 63.450 62.100 0.107 0.000 0.964 118 T CB -0.232 68.683 68.868 0.079 0.000 1.005 118 T HN 0.762 nan 8.240 nan 0.000 0.532 119 K N 0.964 121.412 120.400 0.080 0.000 2.207 119 K HA 0.634 4.953 4.320 -0.002 0.000 0.255 119 K C 0.577 177.206 176.600 0.047 0.000 0.941 119 K CA -0.247 56.067 56.287 0.045 0.000 0.825 119 K CB -0.041 32.472 32.500 0.023 0.000 1.119 119 K HN 0.299 nan 8.250 nan 0.000 0.430 120 N N -1.239 117.399 118.700 -0.104 0.000 2.708 120 N HA -0.186 4.553 4.740 -0.002 0.000 0.251 120 N C -0.303 174.983 175.510 -0.374 0.000 1.123 120 N CA 1.285 54.141 53.050 -0.324 0.000 0.739 120 N CB -1.520 36.969 38.487 0.004 0.000 1.113 120 N HN 0.801 nan 8.380 nan 0.000 0.561 121 I N -1.677 118.733 120.570 -0.266 0.000 2.934 121 I HA 0.345 4.514 4.170 -0.002 0.000 0.306 121 I C 1.041 177.120 176.117 -0.063 0.000 1.110 121 I CA -1.016 60.172 61.300 -0.187 0.000 1.019 121 I CB 1.601 39.527 38.000 -0.122 0.000 1.227 121 I HN -0.205 nan 8.210 nan 0.000 0.434 122 V N 4.333 124.251 119.914 0.007 0.000 2.255 122 V HA -0.117 4.002 4.120 -0.002 0.000 0.243 122 V C 0.116 176.072 176.094 -0.230 0.000 1.038 122 V CA 1.393 63.652 62.300 -0.068 0.000 1.008 122 V CB -0.612 31.200 31.823 -0.017 0.000 0.645 122 V HN 0.585 nan 8.190 nan 0.000 0.449 123 Y N -1.116 119.343 120.300 0.264 0.000 2.567 123 Y HA 0.494 5.042 4.550 -0.002 0.000 0.333 123 Y C -2.380 173.721 175.900 0.335 0.000 1.106 123 Y CA -2.989 55.259 58.100 0.247 0.000 1.157 123 Y CB 0.488 39.015 38.460 0.112 0.000 1.277 123 Y HN -0.005 nan 8.280 nan 0.000 0.490 124 P HA -0.012 nan 4.420 nan 0.000 0.267 124 P C 0.441 178.024 177.300 0.471 0.000 1.209 124 P CA 0.345 63.654 63.100 0.348 0.000 0.763 124 P CB 0.199 32.047 31.700 0.246 0.000 0.816 125 F N 4.249 124.358 119.950 0.265 0.000 2.167 125 F HA -0.303 4.223 4.527 -0.002 0.000 0.301 125 F C 1.489 177.494 175.800 0.342 0.000 1.066 125 F CA 2.396 60.555 58.000 0.264 0.000 1.285 125 F CB -0.369 38.776 39.000 0.242 0.000 1.032 125 F HN 0.362 nan 8.300 nan 0.000 0.495 126 D N -1.142 119.470 120.400 0.354 0.000 2.352 126 D HA -0.110 4.528 4.640 -0.002 0.000 0.232 126 D C 1.511 177.902 176.300 0.153 0.000 1.055 126 D CA 0.599 54.726 54.000 0.211 0.000 0.891 126 D CB -0.690 40.218 40.800 0.179 0.000 0.897 126 D HN 0.476 nan 8.370 nan 0.000 0.529 127 Q N -1.029 118.900 119.800 0.215 0.000 2.396 127 Q HA 0.049 4.387 4.340 -0.002 0.000 0.209 127 Q C -0.309 175.642 176.000 -0.083 0.000 0.906 127 Q CA 0.086 55.902 55.803 0.020 0.000 0.927 127 Q CB 0.345 29.030 28.738 -0.088 0.000 1.069 127 Q HN 0.382 nan 8.270 nan 0.000 0.523 128 Y N 1.179 121.429 120.300 -0.084 0.000 2.404 128 Y HA 0.104 4.652 4.550 -0.002 0.000 0.344 128 Y C 1.175 177.032 175.900 -0.072 0.000 0.995 128 Y CA -0.557 57.468 58.100 -0.124 0.000 1.201 128 Y CB 0.220 38.562 38.460 -0.197 0.000 1.151 128 Y HN 0.103 nan 8.280 nan 0.000 0.517 129 I N 0.044 120.636 120.570 0.036 0.000 3.875 129 I HA 0.662 4.830 4.170 -0.002 0.000 0.329 129 I C 0.337 176.502 176.117 0.081 0.000 1.295 129 I CA 0.060 61.390 61.300 0.050 0.000 1.129 129 I CB 0.058 38.074 38.000 0.026 0.000 1.008 129 I HN 0.431 nan 8.210 nan 0.000 0.413 130 A N 0.463 123.331 122.820 0.080 0.000 2.594 130 A HA 0.631 4.950 4.320 -0.002 0.000 0.296 130 A C -1.462 176.127 177.584 0.009 0.000 1.056 130 A CA -0.428 51.638 52.037 0.050 0.000 0.693 130 A CB 0.866 19.762 19.000 -0.173 0.000 1.278 130 A HN 0.417 nan 8.150 nan 0.000 0.408 131 H N 0.525 119.557 119.070 -0.064 0.000 2.667 131 H HA 0.517 5.072 4.556 -0.002 0.000 0.353 131 H C -1.413 174.055 175.328 0.235 0.000 1.072 131 H CA -0.366 55.719 56.048 0.061 0.000 1.214 131 H CB 1.524 31.446 29.762 0.267 0.000 1.600 131 H HN 0.682 nan 8.280 nan 0.000 0.527 132 W N 2.252 123.677 121.300 0.209 0.000 2.929 132 W HA 0.537 5.196 4.660 -0.001 0.000 0.345 132 W C -0.864 175.706 176.519 0.085 0.000 1.151 132 W CA -0.846 56.561 57.345 0.103 0.000 1.111 132 W CB 0.932 30.405 29.460 0.021 0.000 1.449 132 W HN 0.293 nan 8.180 nan 0.000 0.572 133 I N 1.829 122.551 120.570 0.254 0.000 2.607 133 I HA 0.278 4.447 4.170 -0.002 0.000 0.290 133 I C -0.910 175.107 176.117 -0.166 0.000 1.129 133 I CA -0.609 60.720 61.300 0.048 0.000 1.042 133 I CB 1.692 39.692 38.000 -0.001 0.000 1.242 133 I HN -0.055 nan 8.210 nan 0.000 0.421 134 I N 4.782 125.178 120.570 -0.290 0.000 2.328 134 I HA 0.600 4.769 4.170 -0.002 0.000 0.287 134 I C 0.586 176.162 176.117 -0.902 0.000 1.012 134 I CA -0.229 60.739 61.300 -0.553 0.000 1.195 134 I CB 1.201 38.978 38.000 -0.371 0.000 1.350 134 I HN 0.649 nan 8.210 nan 0.000 0.464 135 G N 5.805 113.659 108.800 -1.576 0.000 2.379 135 G HA2 0.560 4.519 3.960 -0.002 0.000 0.327 135 G HA3 0.560 4.519 3.960 -0.002 0.000 0.327 135 G C -1.560 172.568 174.900 -1.287 0.000 1.145 135 G CA -0.240 43.818 45.100 -1.736 0.000 0.905 135 G HN 0.299 nan 8.290 nan 0.000 0.466 136 Y N 0.906 120.866 120.300 -0.567 0.000 2.350 136 Y HA 0.442 4.991 4.550 -0.002 0.000 0.338 136 Y C 0.012 175.763 175.900 -0.248 0.000 0.961 136 Y CA -0.923 56.824 58.100 -0.590 0.000 1.100 136 Y CB 2.687 40.467 38.460 -1.134 0.000 1.179 136 Y HN 0.469 nan 8.280 nan 0.000 0.454 137 V N 2.566 122.413 119.914 -0.111 0.000 2.340 137 V HA 0.457 4.575 4.120 -0.002 0.000 0.277 137 V C -0.663 175.342 176.094 -0.150 0.000 1.017 137 V CA -1.145 61.077 62.300 -0.130 0.000 0.820 137 V CB -0.987 30.774 31.823 -0.102 0.000 1.028 137 V HN 0.667 nan 8.190 nan 0.000 0.436 138 Y N 1.780 122.050 120.300 -0.051 0.000 2.540 138 Y HA 0.919 5.468 4.550 -0.002 0.000 0.371 138 Y C 0.354 176.312 175.900 0.097 0.000 1.337 138 Y CA -1.278 56.804 58.100 -0.030 0.000 1.590 138 Y CB 0.353 38.793 38.460 -0.033 0.000 1.676 138 Y HN 0.362 nan 8.280 nan 0.000 0.614 139 T N 0.642 115.384 114.554 0.313 0.000 3.031 139 T HA 0.646 4.995 4.350 -0.002 0.000 0.305 139 T C 0.081 175.043 174.700 0.436 0.000 0.985 139 T CA -0.594 61.641 62.100 0.225 0.000 1.008 139 T CB 0.893 69.837 68.868 0.128 0.000 1.005 139 T HN 1.016 nan 8.240 nan 0.000 0.444 140 R N 1.624 122.382 120.500 0.431 0.000 2.828 140 R HA 0.916 5.255 4.340 -0.002 0.000 0.270 140 R C 0.042 176.482 176.300 0.234 0.000 1.244 140 R CA -0.205 56.162 56.100 0.446 0.000 1.143 140 R CB -0.134 30.446 30.300 0.466 0.000 1.128 140 R HN 0.567 nan 8.270 nan 0.000 0.587 150 T N 0.107 114.528 114.554 -0.220 0.000 2.944 150 T HA 0.640 4.988 4.350 -0.002 0.000 0.284 150 T C -0.569 173.967 174.700 -0.272 0.000 1.010 150 T CA -0.546 61.419 62.100 -0.225 0.000 1.025 150 T CB 0.747 69.339 68.868 -0.460 0.000 1.079 150 T HN 0.372 nan 8.240 nan 0.000 0.516 151 Y N 0.082 120.269 120.300 -0.189 0.000 2.857 151 Y HA 0.644 5.193 4.550 -0.002 0.000 0.318 151 Y C 0.281 176.111 175.900 -0.116 0.000 1.313 151 Y CA -1.207 56.821 58.100 -0.120 0.000 1.117 151 Y CB 1.204 39.613 38.460 -0.086 0.000 1.344 151 Y HN 0.907 nan 8.280 nan 0.000 0.525 152 N N -0.933 117.830 118.700 0.104 0.000 2.697 152 N HA 0.197 4.935 4.740 -0.002 0.000 0.272 152 N C -0.050 175.483 175.510 0.038 0.000 1.381 152 N CA -0.624 52.445 53.050 0.033 0.000 0.797 152 N CB 0.488 38.976 38.487 0.002 0.000 1.523 152 N HN 0.545 nan 8.380 nan 0.000 0.518 153 I N 0.792 121.372 120.570 0.017 0.000 2.381 153 I HA -0.239 3.930 4.170 -0.002 0.000 0.255 153 I C 0.978 177.104 176.117 0.014 0.000 1.140 153 I CA 1.590 62.897 61.300 0.012 0.000 1.404 153 I CB -0.837 37.167 38.000 0.007 0.000 1.075 153 I HN 0.640 nan 8.210 nan 0.000 0.433 154 N N -0.267 118.445 118.700 0.019 0.000 2.336 154 N HA -0.013 4.725 4.740 -0.002 0.000 0.177 154 N C 1.817 177.347 175.510 0.033 0.000 1.018 154 N CA 0.948 54.010 53.050 0.019 0.000 0.878 154 N CB -0.413 38.082 38.487 0.014 0.000 0.997 154 N HN 0.439 nan 8.380 nan 0.000 0.433 155 E N 1.265 121.500 120.200 0.059 0.000 2.409 155 E HA -0.031 4.317 4.350 -0.002 0.000 0.198 155 E C 1.739 178.386 176.600 0.078 0.000 1.024 155 E CA 0.412 56.881 56.400 0.114 0.000 0.861 155 E CB -0.803 29.029 29.700 0.220 0.000 0.788 155 E HN 0.180 nan 8.360 nan 0.000 0.521 156 L N 1.201 122.440 121.223 0.026 0.000 2.151 156 L HA -0.362 3.977 4.340 -0.002 0.000 0.219 156 L C 2.562 179.400 176.870 -0.054 0.000 1.083 156 L CA 2.941 57.762 54.840 -0.031 0.000 0.782 156 L CB -1.226 40.822 42.059 -0.019 0.000 0.891 156 L HN 0.626 nan 8.230 nan 0.000 0.439 157 N N -1.072 117.616 118.700 -0.019 0.000 2.142 157 N HA -0.139 4.599 4.740 -0.002 0.000 0.186 157 N C 1.801 177.291 175.510 -0.032 0.000 1.023 157 N CA 1.712 54.750 53.050 -0.020 0.000 0.852 157 N CB -0.901 37.587 38.487 0.001 0.000 0.998 157 N HN 0.623 nan 8.380 nan 0.000 0.424 158 E N 0.485 120.682 120.200 -0.005 0.000 2.409 158 E HA 0.176 4.525 4.350 -0.002 0.000 0.198 158 E C 0.829 177.361 176.600 -0.114 0.000 1.024 158 E CA 0.442 56.854 56.400 0.019 0.000 0.861 158 E CB -0.814 28.982 29.700 0.160 0.000 0.788 158 E HN 0.834 nan 8.360 nan 0.000 0.521 159 I N 1.879 122.266 120.570 -0.306 0.000 2.576 159 I HA 0.153 4.321 4.170 -0.002 0.000 0.288 159 I C -2.333 173.623 176.117 -0.268 0.000 1.126 159 I CA -1.728 59.259 61.300 -0.521 0.000 1.362 159 I CB 0.330 38.004 38.000 -0.544 0.000 1.419 159 I HN 0.016 nan 8.210 nan 0.000 0.533 160 P HA 0.119 nan 4.420 nan 0.000 0.267 160 P C 0.214 177.435 177.300 -0.132 0.000 1.205 160 P CA 0.113 63.146 63.100 -0.112 0.000 0.765 160 P CB 0.449 32.111 31.700 -0.062 0.000 0.828 161 K N 5.400 125.739 120.400 -0.100 0.000 2.230 161 K HA 0.152 4.471 4.320 -0.002 0.000 0.253 161 K C -1.460 175.036 176.600 -0.174 0.000 1.008 161 K CA -0.487 55.716 56.287 -0.140 0.000 0.910 161 K CB -1.570 30.889 32.500 -0.067 0.000 0.994 161 K HN 0.450 nan 8.250 nan 0.000 0.495 162 P HA 0.061 nan 4.420 nan 0.000 0.224 162 P C -0.489 176.737 177.300 -0.123 0.000 1.159 162 P CA 0.905 63.812 63.100 -0.323 0.000 0.824 162 P CB 0.010 31.362 31.700 -0.581 0.000 0.833 163 Y N -2.769 117.563 120.300 0.054 0.000 2.433 163 Y HA 0.716 5.265 4.550 -0.002 0.000 0.337 163 Y C -0.340 175.656 175.900 0.159 0.000 1.026 163 Y CA -3.160 55.039 58.100 0.165 0.000 1.037 163 Y CB -0.119 38.459 38.460 0.197 0.000 1.245 163 Y HN -0.276 nan 8.280 nan 0.000 0.443 164 K N 2.029 122.662 120.400 0.388 0.000 2.250 164 K HA 0.667 4.985 4.320 -0.002 0.000 0.285 164 K C 0.541 177.268 176.600 0.212 0.000 1.097 164 K CA -0.269 56.170 56.287 0.254 0.000 0.913 164 K CB -0.339 32.257 32.500 0.160 0.000 1.179 164 K HN 2.219 nan 8.250 nan 0.000 0.462 165 G N -0.104 108.816 108.800 0.200 0.000 2.767 165 G HA2 0.068 4.027 3.960 -0.002 0.000 0.686 165 G HA3 0.068 4.027 3.960 -0.002 0.000 0.686 165 G C -0.677 174.259 174.900 0.060 0.000 1.213 165 G CA -0.361 44.804 45.100 0.108 0.000 0.803 165 G HN 1.415 nan 8.290 nan 0.000 0.603 166 V N 3.260 123.167 119.914 -0.011 0.000 2.733 166 V HA 0.686 4.804 4.120 -0.002 0.000 0.306 166 V C 0.106 176.100 176.094 -0.166 0.000 1.084 166 V CA -0.879 61.358 62.300 -0.105 0.000 0.905 166 V CB 2.149 33.873 31.823 -0.166 0.000 1.010 166 V HN 0.929 nan 8.190 nan 0.000 0.424 167 K N 2.631 122.863 120.400 -0.280 0.000 2.267 167 K HA 0.864 5.183 4.320 -0.002 0.000 0.246 167 K C -1.510 174.837 176.600 -0.423 0.000 0.954 167 K CA -0.843 55.187 56.287 -0.428 0.000 0.824 167 K CB 2.912 34.926 32.500 -0.810 0.000 1.167 167 K HN 0.374 nan 8.250 nan 0.000 0.431 168 V N 3.628 123.342 119.914 -0.333 0.000 2.925 168 V HA 0.737 4.856 4.120 -0.002 0.000 0.311 168 V C -1.855 174.219 176.094 -0.034 0.000 1.104 168 V CA -0.574 61.474 62.300 -0.421 0.000 0.954 168 V CB 1.444 32.884 31.823 -0.637 0.000 1.022 168 V HN 0.744 nan 8.190 nan 0.000 0.427 169 F N 4.542 124.343 119.950 -0.247 0.000 2.686 169 F HA 0.846 5.372 4.527 -0.001 0.000 0.311 169 F C -1.770 173.854 175.800 -0.294 0.000 1.128 169 F CA -1.245 56.647 58.000 -0.180 0.000 0.946 169 F CB 1.724 40.677 39.000 -0.079 0.000 1.336 169 F HN 0.580 nan 8.300 nan 0.000 0.457 170 L N 2.136 123.384 121.223 0.042 0.000 2.401 170 L HA 0.832 5.171 4.340 -0.002 0.000 0.266 170 L C -1.449 175.418 176.870 -0.005 0.000 0.991 170 L CA -0.359 54.416 54.840 -0.108 0.000 0.818 170 L CB 2.067 43.947 42.059 -0.298 0.000 1.321 170 L HN 0.981 nan 8.230 nan 0.000 0.413 171 Q N 2.047 121.841 119.800 -0.009 0.000 2.594 171 Q HA 0.311 4.650 4.340 -0.002 0.000 0.278 171 Q C -1.871 174.126 176.000 -0.006 0.000 0.961 171 Q CA -0.563 55.193 55.803 -0.077 0.000 0.844 171 Q CB 1.885 30.593 28.738 -0.049 0.000 1.475 171 Q HN 0.713 nan 8.270 nan 0.000 0.389 172 D N 1.296 121.666 120.400 -0.049 0.000 2.362 172 D HA 0.036 4.675 4.640 -0.002 0.000 0.238 172 D C 0.293 176.590 176.300 -0.005 0.000 1.212 172 D CA 0.074 54.141 54.000 0.111 0.000 0.902 172 D CB 0.894 41.692 40.800 -0.003 0.000 1.180 172 D HN 0.485 nan 8.370 nan 0.000 0.445 173 K N 0.551 121.001 120.400 0.083 0.000 2.103 173 K HA -0.072 4.247 4.320 -0.002 0.000 0.204 173 K C 2.165 178.518 176.600 -0.412 0.000 1.052 173 K CA 0.760 57.023 56.287 -0.039 0.000 0.945 173 K CB 0.019 32.583 32.500 0.108 0.000 0.722 173 K HN 0.619 nan 8.250 nan 0.000 0.443 174 W N 0.115 120.995 121.300 -0.700 0.000 2.467 174 W HA -0.063 4.596 4.660 -0.002 0.000 0.275 174 W C 1.050 177.390 176.519 -0.298 0.000 1.239 174 W CA 0.366 57.110 57.345 -1.002 0.000 1.266 174 W CB -0.688 28.378 29.460 -0.657 0.000 1.112 174 W HN -0.223 nan 8.180 nan 0.000 0.576 175 V N 2.873 122.244 119.914 -0.904 0.000 2.515 175 V HA -0.194 3.925 4.120 -0.002 0.000 0.250 175 V C 1.220 177.100 176.094 -0.357 0.000 1.058 175 V CA 1.679 63.468 62.300 -0.852 0.000 1.064 175 V CB -0.927 30.334 31.823 -0.936 0.000 0.675 175 V HN 0.236 nan 8.190 nan 0.000 0.461 176 I N -1.372 119.060 120.570 -0.230 0.000 2.750 176 I HA 0.869 5.037 4.170 -0.002 0.000 0.279 176 I C -0.461 175.693 176.117 0.061 0.000 1.206 176 I CA -0.451 60.776 61.300 -0.121 0.000 1.101 176 I CB 1.064 39.001 38.000 -0.104 0.000 1.431 176 I HN -0.045 nan 8.210 nan 0.000 0.551 177 A N 2.409 125.334 122.820 0.175 0.000 2.604 177 A HA 0.974 5.293 4.320 -0.002 0.000 0.295 177 A C -0.169 177.722 177.584 0.512 0.000 1.067 177 A CA 0.026 52.300 52.037 0.395 0.000 0.683 177 A CB 1.271 20.563 19.000 0.487 0.000 1.281 177 A HN 0.830 nan 8.150 nan 0.000 0.407 178 G N 0.223 109.334 108.800 0.520 0.000 3.420 178 G HA2 0.347 4.306 3.960 -0.002 0.000 0.142 178 G HA3 0.347 4.306 3.960 -0.002 0.000 0.142 178 G C 0.659 175.719 174.900 0.266 0.000 1.209 178 G CA 1.204 46.407 45.100 0.171 0.000 1.454 178 G HN 0.801 nan 8.290 nan 0.000 0.728 179 D N 0.366 120.882 120.400 0.193 0.000 2.174 179 D HA 0.386 5.025 4.640 -0.002 0.000 0.215 179 D C 0.972 177.566 176.300 0.490 0.000 1.021 179 D CA 3.486 57.626 54.000 0.232 0.000 0.910 179 D CB -0.510 40.378 40.800 0.146 0.000 1.142 179 D HN 1.429 nan 8.370 nan 0.000 0.473 180 L N -2.638 118.880 121.223 0.491 0.000 3.075 180 L HA 0.727 5.066 4.340 -0.002 0.000 0.274 180 L C 0.266 177.332 176.870 0.326 0.000 1.006 180 L CA -0.595 54.599 54.840 0.591 0.000 0.972 180 L CB 0.345 42.657 42.059 0.422 0.000 1.515 180 L HN 0.492 nan 8.230 nan 0.000 0.402 181 A N -0.553 122.421 122.820 0.257 0.000 2.261 181 A HA 1.028 5.347 4.320 -0.002 0.000 0.275 181 A C 1.286 178.951 177.584 0.135 0.000 1.246 181 A CA 0.814 52.942 52.037 0.151 0.000 0.810 181 A CB 0.112 19.176 19.000 0.106 0.000 1.168 181 A HN 3.199 nan 8.150 nan 0.000 0.506 189 I N 0.030 120.539 120.570 -0.100 0.000 2.637 189 I HA 0.641 4.810 4.170 -0.002 0.000 0.285 189 I C 0.184 176.240 176.117 -0.101 0.000 1.222 189 I CA -0.423 60.720 61.300 -0.262 0.000 1.067 189 I CB 1.061 38.616 38.000 -0.740 0.000 1.279 189 I HN 1.080 nan 8.210 nan 0.000 0.441 190 G N 4.931 113.760 108.800 0.049 0.000 2.491 190 G HA2 0.380 4.338 3.960 -0.002 0.000 0.242 190 G HA3 0.380 4.338 3.960 -0.002 0.000 0.242 190 G C 0.369 175.403 174.900 0.223 0.000 1.266 190 G CA 0.232 45.428 45.100 0.161 0.000 0.844 190 G HN 0.881 nan 8.290 nan 0.000 0.571 191 S N 1.796 117.660 115.700 0.273 0.000 2.393 191 S HA 0.539 5.007 4.470 -0.002 0.000 0.255 191 S C 0.984 175.734 174.600 0.251 0.000 1.210 191 S CA -0.311 58.076 58.200 0.311 0.000 1.013 191 S CB 0.060 63.533 63.200 0.455 0.000 1.055 191 S HN 0.854 nan 8.310 nan 0.000 0.483 192 I N -2.102 118.582 120.570 0.190 0.000 3.244 192 I HA 0.661 4.830 4.170 -0.002 0.000 0.314 192 I C 0.455 176.659 176.117 0.144 0.000 1.043 192 I CA -0.874 60.458 61.300 0.053 0.000 1.099 192 I CB -0.171 37.724 38.000 -0.176 0.000 1.449 192 I HN 0.819 nan 8.210 nan 0.000 0.625 193 H N 1.043 120.152 119.070 0.065 0.000 2.675 193 H HA 0.869 5.423 4.556 -0.002 0.000 0.258 193 H C -0.556 174.800 175.328 0.046 0.000 1.271 193 H CA -0.261 55.850 56.048 0.105 0.000 1.462 193 H CB 0.458 30.262 29.762 0.070 0.000 1.467 193 H HN 1.058 nan 8.280 nan 0.000 0.501 194 A N 0.348 123.212 122.820 0.074 0.000 2.504 194 A HA 0.909 5.228 4.320 -0.002 0.000 0.285 194 A C 0.027 177.718 177.584 0.178 0.000 1.261 194 A CA -0.129 51.902 52.037 -0.010 0.000 0.741 194 A CB -0.179 18.655 19.000 -0.276 0.000 1.327 194 A HN 1.735 nan 8.150 nan 0.000 0.441 195 H N -1.121 118.008 119.070 0.099 0.000 2.527 195 H HA 0.573 5.128 4.556 -0.002 0.000 0.321 195 H C 0.008 175.497 175.328 0.268 0.000 1.087 195 H CA -0.011 56.143 56.048 0.176 0.000 1.337 195 H CB 0.126 29.937 29.762 0.083 0.000 1.440 195 H HN 1.113 nan 8.280 nan 0.000 0.490 199 F N 2.386 122.041 119.950 -0.491 0.000 2.095 199 F HA -0.187 4.339 4.527 -0.003 0.000 0.298 199 F C 2.595 177.941 175.800 -0.756 0.000 1.104 199 F CA 1.958 59.511 58.000 -0.744 0.000 1.232 199 F CB -0.637 37.591 39.000 -1.288 0.000 0.987 199 F HN 0.033 nan 8.300 nan 0.000 0.475 200 V N -2.472 117.100 119.914 -0.570 0.000 2.759 200 V HA -0.107 4.012 4.120 -0.002 0.000 0.256 200 V C 1.667 177.572 176.094 -0.314 0.000 1.080 200 V CA 1.656 63.693 62.300 -0.438 0.000 1.101 200 V CB -0.455 31.067 31.823 -0.502 0.000 0.698 200 V HN 0.224 nan 8.190 nan 0.000 0.477 201 E N 0.465 120.479 120.200 -0.310 0.000 2.474 201 E HA 0.242 4.590 4.350 -0.002 0.000 0.194 201 E C 1.936 178.388 176.600 -0.247 0.000 1.041 201 E CA 0.842 57.097 56.400 -0.241 0.000 0.874 201 E CB 0.525 30.098 29.700 -0.212 0.000 0.914 201 E HN 0.808 nan 8.360 nan 0.000 0.498 202 G N 1.667 110.285 108.800 -0.304 0.000 2.454 202 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.225 202 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.225 202 G C 0.522 175.225 174.900 -0.328 0.000 1.138 202 G CA 0.306 45.213 45.100 -0.322 0.000 0.667 202 G HN 0.234 nan 8.290 nan 0.000 0.512 203 K N 2.495 122.728 120.400 -0.278 0.000 3.858 203 K HA 0.189 4.508 4.320 -0.002 0.000 0.243 203 K C 1.050 177.481 176.600 -0.281 0.000 0.990 203 K CA 1.037 57.174 56.287 -0.250 0.000 1.078 203 K CB -0.997 31.363 32.500 -0.233 0.000 1.735 203 K HN 0.932 nan 8.250 nan 0.000 0.433 204 G N 0.117 108.778 108.800 -0.231 0.000 2.887 204 G HA2 0.540 4.499 3.960 -0.002 0.000 0.277 204 G HA3 0.540 4.499 3.960 -0.002 0.000 0.277 204 G C 0.741 175.553 174.900 -0.147 0.000 1.346 204 G CA -0.606 44.372 45.100 -0.203 0.000 1.058 204 G HN 0.421 nan 8.290 nan 0.000 0.535 205 I N -3.410 117.056 120.570 -0.174 0.000 3.708 205 I HA 0.468 4.637 4.170 -0.002 0.000 0.302 205 I C -0.116 175.898 176.117 -0.172 0.000 1.255 205 I CA -0.254 60.909 61.300 -0.228 0.000 1.362 205 I CB 0.130 37.913 38.000 -0.362 0.000 1.100 205 I HN 0.038 nan 8.210 nan 0.000 0.434 206 F N 2.707 122.706 119.950 0.083 0.000 2.429 206 F HA 0.204 4.729 4.527 -0.002 0.000 0.348 206 F C 1.095 177.038 175.800 0.239 0.000 1.109 206 F CA -0.048 58.057 58.000 0.176 0.000 1.232 206 F CB 0.398 39.590 39.000 0.319 0.000 1.157 206 F HN -0.069 nan 8.300 nan 0.000 0.564 207 D N -0.144 120.497 120.400 0.402 0.000 2.323 207 D HA 0.046 4.684 4.640 -0.002 0.000 0.209 207 D C 0.384 176.843 176.300 0.265 0.000 0.973 207 D CA 0.886 55.053 54.000 0.278 0.000 0.874 207 D CB 0.265 41.163 40.800 0.165 0.000 0.930 207 D HN 0.428 nan 8.370 nan 0.000 0.521 208 S N -1.913 113.897 115.700 0.183 0.000 2.656 208 S HA 0.149 4.617 4.470 -0.002 0.000 0.265 208 S C 0.064 174.242 174.600 -0.703 0.000 1.132 208 S CA -0.877 57.083 58.200 -0.400 0.000 0.819 208 S CB 0.965 64.012 63.200 -0.255 0.000 1.119 208 S HN -0.100 nan 8.310 nan 0.000 0.476 209 E N -0.360 119.064 120.200 -1.293 0.000 2.481 209 E HA -0.011 4.338 4.350 -0.002 0.000 0.195 209 E C 0.242 176.678 176.600 -0.274 0.000 1.047 209 E CA 0.651 56.518 56.400 -0.888 0.000 0.867 209 E CB -0.036 28.999 29.700 -1.107 0.000 0.858 209 E HN 0.558 nan 8.360 nan 0.000 0.513 210 D N 0.312 120.566 120.400 -0.243 0.000 2.216 210 D HA -0.081 4.558 4.640 -0.002 0.000 0.208 210 D C 1.487 177.744 176.300 -0.072 0.000 0.960 210 D CA 0.576 54.508 54.000 -0.113 0.000 0.861 210 D CB 0.100 40.843 40.800 -0.094 0.000 0.985 210 D HN 0.196 nan 8.370 nan 0.000 0.493 211 E N -0.694 119.475 120.200 -0.053 0.000 2.152 211 E HA -0.120 4.229 4.350 -0.002 0.000 0.192 211 E C 1.724 178.231 176.600 -0.155 0.000 0.983 211 E CA 0.168 56.577 56.400 0.015 0.000 0.818 211 E CB 0.030 29.827 29.700 0.162 0.000 0.758 211 E HN 0.143 nan 8.360 nan 0.000 0.467 212 F N 1.517 121.191 119.950 -0.460 0.000 2.051 212 F HA -0.203 4.323 4.527 -0.002 0.000 0.296 212 F C 1.846 177.476 175.800 -0.283 0.000 1.122 212 F CA 1.513 59.031 58.000 -0.803 0.000 1.201 212 F CB -0.567 38.242 39.000 -0.318 0.000 0.978 212 F HN -0.052 nan 8.300 nan 0.000 0.472 213 L N -0.111 120.927 121.223 -0.307 0.000 2.083 213 L HA -0.190 4.148 4.340 -0.002 0.000 0.209 213 L C 0.703 177.462 176.870 -0.186 0.000 1.083 213 L CA 1.594 56.254 54.840 -0.300 0.000 0.752 213 L CB -0.882 41.113 42.059 -0.107 0.000 0.899 213 L HN 0.140 nan 8.230 nan 0.000 0.433 214 D N -1.718 118.611 120.400 -0.119 0.000 2.551 214 D HA 0.017 4.655 4.640 -0.002 0.000 0.223 214 D C 0.196 176.487 176.300 -0.014 0.000 1.144 214 D CA 0.219 54.178 54.000 -0.068 0.000 1.025 214 D CB -0.005 40.776 40.800 -0.032 0.000 1.085 214 D HN 0.259 nan 8.370 nan 0.000 0.506 215 Y N 0.941 121.089 120.300 -0.253 0.000 2.744 215 Y HA 0.046 4.595 4.550 -0.002 0.000 0.287 215 Y C -0.055 175.559 175.900 -0.477 0.000 0.926 215 Y CA -0.471 57.414 58.100 -0.359 0.000 1.131 215 Y CB -0.456 37.776 38.460 -0.380 0.000 1.372 215 Y HN 0.218 nan 8.280 nan 0.000 0.519 216 W N 3.040 124.288 121.300 -0.087 0.000 2.905 216 W HA 0.309 4.967 4.660 -0.003 0.000 0.251 216 W C 1.186 177.555 176.519 -0.250 0.000 1.305 216 W CA 0.172 57.410 57.345 -0.178 0.000 1.465 216 W CB 0.165 29.454 29.460 -0.284 0.000 1.122 216 W HN -0.231 nan 8.180 nan 0.000 0.659 217 R N 0.000 120.453 120.500 -0.078 0.000 2.786 217 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 217 R CA 0.000 56.028 56.100 -0.120 0.000 0.921 217 R CB 0.000 30.220 30.300 -0.133 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535