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 2v0r_1_A DATA FIRST_RESID 6 DATA SEQUENCE SHITILTLNI NGLNSAIKRH RLASWIKSQD PSVCCIQETH LTCRDTHRLK DATA SEQUENCE IKGWRKIYQA NGKQKKAGVA ILVSDKTDFK PTKIKRDKEG HYIMVKGSIQ DATA SEQUENCE QEELTILNIY APNTGAPRFI KQVLSDLQRD LDSHTLIMGD FNTPLSTLDR DATA SEQUENCE STRQKVNKDT QELNSALHQA DLIDIYRTLH PKSTEYTYVR VRDGHVSQSK DATA SEQUENCE IDHIVGSKAL LSKCKRTEII TNYLSDHSAI KLELR 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.377 174.600 -0.372 0.000 1.055 6 S CA 0.000 58.026 58.200 -0.290 0.000 1.107 6 S CB 0.000 62.977 63.200 -0.372 0.000 0.593 7 H N 1.432 120.512 119.070 0.017 0.000 2.731 7 H HA 0.658 5.211 4.556 -0.004 0.000 0.368 7 H C -0.034 175.311 175.328 0.028 0.000 1.168 7 H CA -0.247 55.815 56.048 0.023 0.000 1.181 7 H CB 1.643 31.418 29.762 0.022 0.000 1.743 7 H HN 0.490 nan 8.280 nan 0.000 0.547 8 I N -1.073 119.599 120.570 0.170 0.000 2.740 8 I HA 0.559 4.726 4.170 -0.004 0.000 0.303 8 I C -0.053 176.127 176.117 0.105 0.000 1.044 8 I CA -0.914 60.455 61.300 0.115 0.000 1.064 8 I CB 2.356 40.415 38.000 0.098 0.000 1.249 8 I HN 0.485 nan 8.210 nan 0.000 0.433 9 T N 3.027 117.636 114.554 0.092 0.000 2.797 9 T HA 0.770 5.118 4.350 -0.004 0.000 0.279 9 T C -0.523 174.229 174.700 0.088 0.000 0.991 9 T CA -0.503 61.645 62.100 0.079 0.000 0.979 9 T CB 1.225 70.130 68.868 0.062 0.000 0.943 9 T HN 0.493 nan 8.240 nan 0.000 0.444 10 I N 3.081 123.701 120.570 0.082 0.000 2.493 10 I HA 0.633 4.800 4.170 -0.004 0.000 0.298 10 I C -0.576 175.591 176.117 0.082 0.000 0.998 10 I CA -1.019 60.332 61.300 0.085 0.000 1.137 10 I CB 2.000 40.053 38.000 0.087 0.000 1.310 10 I HN 0.622 nan 8.210 nan 0.000 0.445 11 L N 4.107 125.380 121.223 0.084 0.000 2.431 11 L HA 0.652 4.990 4.340 -0.004 0.000 0.266 11 L C -0.882 176.042 176.870 0.089 0.000 0.978 11 L CA -0.132 54.763 54.840 0.092 0.000 0.822 11 L CB 2.251 44.365 42.059 0.093 0.000 1.310 11 L HN 0.642 nan 8.230 nan 0.000 0.409 12 T N 4.620 119.223 114.554 0.082 0.000 2.807 12 T HA 0.669 5.016 4.350 -0.004 0.000 0.279 12 T C -1.387 173.329 174.700 0.027 0.000 0.993 12 T CA -0.375 61.757 62.100 0.054 0.000 0.970 12 T CB 1.048 69.951 68.868 0.060 0.000 0.950 12 T HN 0.442 nan 8.240 nan 0.000 0.441 13 L N 5.455 126.661 121.223 -0.028 0.000 2.464 13 L HA 0.587 4.924 4.340 -0.004 0.000 0.266 13 L C -0.804 175.951 176.870 -0.193 0.000 0.965 13 L CA -0.684 54.088 54.840 -0.113 0.000 0.833 13 L CB 1.996 43.944 42.059 -0.185 0.000 1.296 13 L HN 0.579 nan 8.230 nan 0.000 0.405 14 N N 4.186 122.721 118.700 -0.276 0.000 2.411 14 N HA 0.103 4.840 4.740 -0.004 0.000 0.259 14 N C 0.500 175.815 175.510 -0.324 0.000 1.103 14 N CA 0.095 52.886 53.050 -0.431 0.000 0.954 14 N CB 0.942 38.906 38.487 -0.873 0.000 1.085 14 N HN 0.778 nan 8.380 nan 0.000 0.485 15 I N 3.628 124.002 120.570 -0.326 0.000 3.783 15 I HA 0.117 4.285 4.170 -0.004 0.000 0.310 15 I C 0.476 176.454 176.117 -0.233 0.000 1.274 15 I CA 0.128 61.267 61.300 -0.268 0.000 1.294 15 I CB -0.636 37.210 38.000 -0.257 0.000 1.051 15 I HN 0.692 nan 8.210 nan 0.000 0.435 16 N N 1.803 120.339 118.700 -0.274 0.000 2.725 16 N HA -0.140 4.597 4.740 -0.004 0.000 0.251 16 N C 0.053 175.431 175.510 -0.221 0.000 1.031 16 N CA 1.079 54.004 53.050 -0.208 0.000 0.720 16 N CB -1.112 37.356 38.487 -0.032 0.000 0.930 16 N HN 0.741 nan 8.380 nan 0.000 0.543 17 G N -0.888 107.641 108.800 -0.452 0.000 2.911 17 G HA2 -0.080 3.877 3.960 -0.004 0.000 0.686 17 G HA3 -0.080 3.877 3.960 -0.004 0.000 0.686 17 G C 0.010 174.832 174.900 -0.130 0.000 1.136 17 G CA -0.230 44.709 45.100 -0.270 0.000 0.764 17 G HN 0.398 nan 8.290 nan 0.000 0.626 18 L N 1.684 122.857 121.223 -0.083 0.000 3.069 18 L HA 0.191 4.529 4.340 -0.004 0.000 0.271 18 L C 1.901 178.769 176.870 -0.003 0.000 1.201 18 L CA -0.578 54.233 54.840 -0.048 0.000 1.015 18 L CB 0.103 42.123 42.059 -0.065 0.000 1.371 18 L HN 0.563 nan 8.230 nan 0.000 0.574 19 N N 0.577 119.292 118.700 0.025 0.000 2.120 19 N HA -0.103 4.635 4.740 -0.004 0.000 0.188 19 N C 1.174 176.697 175.510 0.022 0.000 1.024 19 N CA 1.097 54.166 53.050 0.032 0.000 0.852 19 N CB 0.040 38.556 38.487 0.047 0.000 1.003 19 N HN 0.363 nan 8.380 nan 0.000 0.424 20 S N -0.596 115.115 115.700 0.020 0.000 2.617 20 S HA 0.496 4.964 4.470 -0.004 0.000 0.269 20 S C 0.896 175.506 174.600 0.018 0.000 1.292 20 S CA -0.185 58.024 58.200 0.016 0.000 1.010 20 S CB 1.964 65.171 63.200 0.012 0.000 0.944 20 S HN 0.228 nan 8.310 nan 0.000 0.536 21 A N 2.146 124.979 122.820 0.021 0.000 2.220 21 A HA 0.243 4.561 4.320 -0.004 0.000 0.211 21 A C 1.787 179.401 177.584 0.050 0.000 1.176 21 A CA 0.000 52.060 52.037 0.037 0.000 0.834 21 A CB -0.577 18.445 19.000 0.036 0.000 0.868 21 A HN 0.910 nan 8.150 nan 0.000 0.488 22 I N -0.695 119.888 120.570 0.022 0.000 2.252 22 I HA -0.180 3.988 4.170 -0.004 0.000 0.245 22 I C 2.198 178.343 176.117 0.045 0.000 1.102 22 I CA 1.976 63.285 61.300 0.015 0.000 1.385 22 I CB -0.175 37.819 38.000 -0.012 0.000 1.064 22 I HN 0.277 nan 8.210 nan 0.000 0.414 23 K N 1.376 121.790 120.400 0.025 0.000 2.009 23 K HA -0.181 4.136 4.320 -0.004 0.000 0.210 23 K C 2.244 178.857 176.600 0.022 0.000 1.049 23 K CA 1.720 58.014 56.287 0.010 0.000 0.929 23 K CB -0.296 32.199 32.500 -0.009 0.000 0.714 23 K HN 0.212 nan 8.250 nan 0.000 0.440 24 R N -1.273 119.246 120.500 0.032 0.000 2.120 24 R HA -0.159 4.179 4.340 -0.004 0.000 0.234 24 R C 2.313 178.646 176.300 0.056 0.000 1.123 24 R CA 1.787 57.903 56.100 0.026 0.000 0.975 24 R CB -0.419 29.897 30.300 0.028 0.000 0.866 24 R HN 0.495 nan 8.270 nan 0.000 0.446 25 H N 0.304 119.373 119.070 -0.001 0.000 2.403 25 H HA 0.056 4.609 4.556 -0.004 0.000 0.298 25 H C 2.048 177.388 175.328 0.020 0.000 1.059 25 H CA 1.259 57.314 56.048 0.012 0.000 1.363 25 H CB 0.322 30.092 29.762 0.013 0.000 1.410 25 H HN -0.024 nan 8.280 nan 0.000 0.528 26 R N -0.399 120.212 120.500 0.185 0.000 2.115 26 R HA -0.064 4.274 4.340 -0.004 0.000 0.226 26 R C 2.125 178.473 176.300 0.080 0.000 1.100 26 R CA 0.918 57.098 56.100 0.134 0.000 0.980 26 R CB -0.174 30.185 30.300 0.097 0.000 0.875 26 R HN 0.265 nan 8.270 nan 0.000 0.445 27 L N 0.897 122.132 121.223 0.021 0.000 1.989 27 L HA -0.153 4.185 4.340 -0.004 0.000 0.211 27 L C 2.264 179.142 176.870 0.012 0.000 1.071 27 L CA 2.117 56.956 54.840 -0.002 0.000 0.749 27 L CB -0.748 41.274 42.059 -0.061 0.000 0.890 27 L HN 0.125 nan 8.230 nan 0.000 0.431 28 A N -1.106 121.686 122.820 -0.047 0.000 1.908 28 A HA -0.259 4.058 4.320 -0.004 0.000 0.218 28 A C 2.506 180.039 177.584 -0.085 0.000 1.181 28 A CA 2.468 54.445 52.037 -0.101 0.000 0.627 28 A CB -1.171 17.755 19.000 -0.124 0.000 0.818 28 A HN 0.674 nan 8.150 nan 0.000 0.445 29 S N -2.525 113.146 115.700 -0.049 0.000 2.414 29 S HA -0.167 4.300 4.470 -0.004 0.000 0.227 29 S C 1.763 176.400 174.600 0.060 0.000 1.022 29 S CA 1.129 59.324 58.200 -0.009 0.000 0.958 29 S CB -0.720 62.481 63.200 0.003 0.000 0.797 29 S HN 0.720 nan 8.310 nan 0.000 0.493 30 W N 2.258 123.507 121.300 -0.084 0.000 2.355 30 W HA 0.048 4.706 4.660 -0.004 0.000 0.309 30 W C 1.829 178.263 176.519 -0.142 0.000 1.206 30 W CA 1.437 58.730 57.345 -0.087 0.000 1.284 30 W CB -0.269 29.145 29.460 -0.076 0.000 1.145 30 W HN 0.221 nan 8.180 nan 0.000 0.502 31 I N 0.727 121.317 120.570 0.033 0.000 2.208 31 I HA -0.359 3.808 4.170 -0.004 0.000 0.245 31 I C 2.456 178.309 176.117 -0.440 0.000 1.097 31 I CA 1.595 62.694 61.300 -0.333 0.000 1.363 31 I CB -0.755 36.923 38.000 -0.536 0.000 1.051 31 I HN 0.006 nan 8.210 nan 0.000 0.413 32 K N 0.674 120.929 120.400 -0.243 0.000 2.020 32 K HA -0.174 4.144 4.320 -0.004 0.000 0.212 32 K C 2.315 178.885 176.600 -0.050 0.000 1.050 32 K CA 2.031 58.301 56.287 -0.027 0.000 0.929 32 K CB -0.237 32.276 32.500 0.021 0.000 0.714 32 K HN 0.247 nan 8.250 nan 0.000 0.443 33 S N 1.336 116.954 115.700 -0.136 0.000 2.359 33 S HA -0.184 4.284 4.470 -0.004 0.000 0.222 33 S C 1.921 176.382 174.600 -0.231 0.000 1.038 33 S CA 1.232 59.329 58.200 -0.172 0.000 1.051 33 S CB -0.279 62.783 63.200 -0.230 0.000 0.944 33 S HN 0.291 nan 8.310 nan 0.000 0.433 34 Q N 0.810 120.356 119.800 -0.423 0.000 2.170 34 Q HA -0.066 4.272 4.340 -0.004 0.000 0.203 34 Q C 0.262 176.151 176.000 -0.186 0.000 0.976 34 Q CA 0.921 56.464 55.803 -0.432 0.000 0.858 34 Q CB -0.826 27.434 28.738 -0.797 0.000 0.907 34 Q HN 0.638 nan 8.270 nan 0.000 0.433 35 D N 0.322 120.675 120.400 -0.078 0.000 2.803 35 D HA -0.117 4.521 4.640 -0.004 0.000 0.233 35 D C -2.362 174.074 176.300 0.227 0.000 1.182 35 D CA 0.143 54.267 54.000 0.206 0.000 0.726 35 D CB -0.074 40.819 40.800 0.156 0.000 0.987 35 D HN 0.177 nan 8.370 nan 0.000 0.412 36 P HA 0.193 nan 4.420 nan 0.000 0.279 36 P C 0.446 177.969 177.300 0.370 0.000 1.252 36 P CA -0.568 62.663 63.100 0.218 0.000 0.811 36 P CB 1.552 33.315 31.700 0.104 0.000 1.035 37 S N 0.105 115.933 115.700 0.213 0.000 2.362 37 S HA 0.047 4.514 4.470 -0.004 0.000 0.221 37 S C 0.976 175.693 174.600 0.195 0.000 1.032 37 S CA 0.617 58.911 58.200 0.156 0.000 0.973 37 S CB -0.100 63.154 63.200 0.090 0.000 0.849 37 S HN 0.359 nan 8.310 nan 0.000 0.465 38 V N 0.418 120.430 119.914 0.164 0.000 2.735 38 V HA 0.528 4.646 4.120 -0.004 0.000 0.310 38 V C -0.828 175.342 176.094 0.127 0.000 1.061 38 V CA -0.969 61.402 62.300 0.118 0.000 0.913 38 V CB 1.638 33.472 31.823 0.018 0.000 1.005 38 V HN 0.425 nan 8.190 nan 0.000 0.428 39 C N 5.226 124.590 119.300 0.106 0.000 2.432 39 C HA 0.679 5.136 4.460 -0.004 0.000 0.334 39 C C -0.157 174.859 174.990 0.043 0.000 1.155 39 C CA -0.510 58.540 59.018 0.053 0.000 1.335 39 C CB -0.376 27.342 27.740 -0.037 0.000 1.964 39 C HN 0.979 nan 8.230 nan 0.000 0.444 40 C N 7.130 126.458 119.300 0.047 0.000 2.281 40 C HA 0.670 5.128 4.460 -0.004 0.000 0.325 40 C C -0.236 174.760 174.990 0.009 0.000 1.282 40 C CA -0.645 58.400 59.018 0.044 0.000 1.640 40 C CB -0.240 27.543 27.740 0.071 0.000 2.288 40 C HN 0.729 nan 8.230 nan 0.000 0.507 41 I N 3.321 123.880 120.570 -0.018 0.000 2.509 41 I HA 0.451 4.619 4.170 -0.004 0.000 0.293 41 I C -0.336 175.715 176.117 -0.109 0.000 1.020 41 I CA -0.295 60.957 61.300 -0.080 0.000 1.088 41 I CB 1.916 39.861 38.000 -0.091 0.000 1.267 41 I HN 0.678 nan 8.210 nan 0.000 0.430 42 Q N 3.168 122.846 119.800 -0.202 0.000 2.399 42 Q HA 0.508 4.846 4.340 -0.004 0.000 0.276 42 Q C -0.782 174.933 176.000 -0.475 0.000 1.098 42 Q CA -0.706 54.915 55.803 -0.303 0.000 0.827 42 Q CB 1.636 30.171 28.738 -0.340 0.000 1.386 42 Q HN 0.449 nan 8.270 nan 0.000 0.443 43 E N -0.001 119.841 120.200 -0.596 0.000 2.287 43 E HA -0.232 4.116 4.350 -0.004 0.000 0.229 43 E C 0.114 176.349 176.600 -0.609 0.000 1.194 43 E CA 0.599 56.596 56.400 -0.673 0.000 0.704 43 E CB -1.188 28.040 29.700 -0.788 0.000 1.216 43 E HN 0.900 nan 8.360 nan 0.000 0.381 44 T N -3.664 110.684 114.554 -0.343 0.000 2.821 44 T HA -0.211 4.137 4.350 -0.004 0.000 0.267 44 T C 0.882 175.488 174.700 -0.156 0.000 1.046 44 T CA 1.644 63.608 62.100 -0.227 0.000 1.139 44 T CB -0.348 68.454 68.868 -0.110 0.000 0.871 44 T HN 0.675 nan 8.240 nan 0.000 0.454 45 H N 0.406 119.429 119.070 -0.078 0.000 3.047 45 H HA -0.096 4.458 4.556 -0.004 0.000 0.263 45 H C -0.679 174.627 175.328 -0.036 0.000 1.168 45 H CA -0.030 55.987 56.048 -0.051 0.000 1.152 45 H CB -2.116 27.619 29.762 -0.045 0.000 1.278 45 H HN 0.418 nan 8.280 nan 0.000 0.339 46 L N 1.983 123.248 121.223 0.070 0.000 2.312 46 L HA 0.242 4.580 4.340 -0.004 0.000 0.281 46 L C 1.362 178.248 176.870 0.027 0.000 1.070 46 L CA -0.207 54.656 54.840 0.038 0.000 0.805 46 L CB 1.218 43.288 42.059 0.019 0.000 1.174 46 L HN 0.177 nan 8.230 nan 0.000 0.434 47 T N -1.859 112.706 114.554 0.018 0.000 2.813 47 T HA -0.025 4.322 4.350 -0.004 0.000 0.297 47 T C 1.088 175.791 174.700 0.005 0.000 1.036 47 T CA -0.672 61.432 62.100 0.007 0.000 1.044 47 T CB 1.167 70.035 68.868 0.000 0.000 0.993 47 T HN 0.752 nan 8.240 nan 0.000 0.535 48 C N 1.389 120.689 119.300 -0.000 0.000 2.456 48 C HA 0.101 4.559 4.460 -0.004 0.000 0.279 48 C C 2.695 177.673 174.990 -0.020 0.000 1.427 48 C CA 0.125 59.142 59.018 -0.002 0.000 1.778 48 C CB -1.722 26.017 27.740 -0.002 0.000 1.842 48 C HN 1.031 nan 8.230 nan 0.000 0.531 49 R N 0.753 121.237 120.500 -0.026 0.000 2.090 49 R HA -0.010 4.328 4.340 -0.004 0.000 0.228 49 R C 1.305 177.577 176.300 -0.047 0.000 1.110 49 R CA 1.571 57.642 56.100 -0.049 0.000 0.973 49 R CB -0.346 29.933 30.300 -0.035 0.000 0.869 49 R HN 0.439 nan 8.270 nan 0.000 0.440 50 D N -0.305 120.089 120.400 -0.011 0.000 2.328 50 D HA -0.025 4.613 4.640 -0.004 0.000 0.221 50 D C 1.332 177.658 176.300 0.043 0.000 1.072 50 D CA 0.820 54.829 54.000 0.015 0.000 0.850 50 D CB 0.150 40.960 40.800 0.017 0.000 0.922 50 D HN 0.309 nan 8.370 nan 0.000 0.516 51 T N -2.004 112.579 114.554 0.047 0.000 2.737 51 T HA -0.263 4.084 4.350 -0.004 0.000 0.269 51 T C 1.729 176.517 174.700 0.147 0.000 1.040 51 T CA 1.222 63.372 62.100 0.083 0.000 1.142 51 T CB -0.663 68.263 68.868 0.096 0.000 0.861 51 T HN 0.408 nan 8.240 nan 0.000 0.456 52 H N 0.523 119.593 119.070 0.001 0.000 2.489 52 H HA 0.094 4.648 4.556 -0.004 0.000 0.293 52 H C 2.644 177.973 175.328 0.001 0.000 1.066 52 H CA 0.779 56.827 56.048 0.000 0.000 1.305 52 H CB 0.057 29.821 29.762 0.003 0.000 1.386 52 H HN 0.321 nan 8.280 nan 0.000 0.551 53 R N 0.391 120.962 120.500 0.117 0.000 2.241 53 R HA -0.064 4.273 4.340 -0.004 0.000 0.224 53 R C 0.112 176.432 176.300 0.033 0.000 1.101 53 R CA 0.137 56.274 56.100 0.061 0.000 0.995 53 R CB 0.061 30.388 30.300 0.046 0.000 0.870 53 R HN 0.011 nan 8.270 nan 0.000 0.463 54 L N 1.873 123.111 121.223 0.026 0.000 2.302 54 L HA 0.201 4.538 4.340 -0.004 0.000 0.285 54 L C -1.027 175.840 176.870 -0.004 0.000 1.090 54 L CA 0.291 55.134 54.840 0.005 0.000 0.866 54 L CB 0.541 42.597 42.059 -0.004 0.000 1.244 54 L HN -0.189 nan 8.230 nan 0.000 0.435 55 K N 6.092 126.492 120.400 -0.000 0.000 2.378 55 K HA 0.579 4.897 4.320 -0.004 0.000 0.252 55 K C -1.216 175.394 176.600 0.018 0.000 0.931 55 K CA -0.585 55.703 56.287 0.003 0.000 0.794 55 K CB 2.782 35.281 32.500 -0.003 0.000 1.181 55 K HN 0.336 nan 8.250 nan 0.000 0.425 56 I N 2.209 122.809 120.570 0.051 0.000 2.468 56 I HA 0.226 4.393 4.170 -0.004 0.000 0.285 56 I C 0.110 176.322 176.117 0.159 0.000 1.039 56 I CA -0.839 60.508 61.300 0.078 0.000 1.074 56 I CB 1.708 39.746 38.000 0.062 0.000 1.228 56 I HN 0.402 nan 8.210 nan 0.000 0.436 57 K N 3.878 124.349 120.400 0.118 0.000 2.430 57 K HA 0.287 4.604 4.320 -0.004 0.000 0.280 57 K C 1.110 177.848 176.600 0.230 0.000 1.063 57 K CA 1.276 57.635 56.287 0.119 0.000 1.071 57 K CB 0.236 32.775 32.500 0.065 0.000 0.899 57 K HN 0.962 nan 8.250 nan 0.000 0.473 58 G N 3.800 112.680 108.800 0.134 0.000 2.195 58 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.224 58 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.224 58 G C -0.433 174.312 174.900 -0.259 0.000 0.990 58 G CA -0.381 44.698 45.100 -0.035 0.000 0.639 58 G HN 0.659 nan 8.290 nan 0.000 0.514 59 W N 1.392 122.672 121.300 -0.033 0.000 2.036 59 W HA 0.375 5.032 4.660 -0.005 0.000 0.294 59 W C 1.246 177.730 176.519 -0.058 0.000 0.948 59 W CA -0.234 57.088 57.345 -0.039 0.000 1.774 59 W CB 0.327 29.766 29.460 -0.034 0.000 1.950 59 W HN 0.427 nan 8.180 nan 0.000 0.384 60 R N 0.690 121.212 120.500 0.036 0.000 2.127 60 R HA 0.081 4.419 4.340 -0.004 0.000 0.217 60 R C 0.473 176.738 176.300 -0.059 0.000 1.074 60 R CA 0.672 56.767 56.100 -0.008 0.000 0.991 60 R CB 0.172 30.453 30.300 -0.032 0.000 0.895 60 R HN -0.113 nan 8.270 nan 0.000 0.450 61 K N 1.681 122.037 120.400 -0.074 0.000 2.315 61 K HA 0.221 4.539 4.320 -0.004 0.000 0.291 61 K C -0.919 175.509 176.600 -0.288 0.000 1.074 61 K CA 0.129 56.303 56.287 -0.189 0.000 0.936 61 K CB 0.589 33.053 32.500 -0.059 0.000 1.049 61 K HN 0.220 nan 8.250 nan 0.000 0.471 62 I N 4.003 124.309 120.570 -0.440 0.000 2.499 62 I HA 0.242 4.410 4.170 -0.004 0.000 0.288 62 I C -1.035 174.787 176.117 -0.491 0.000 1.048 62 I CA -1.099 60.003 61.300 -0.331 0.000 1.062 62 I CB 1.257 39.185 38.000 -0.120 0.000 1.238 62 I HN 0.382 nan 8.210 nan 0.000 0.426 63 Y N 4.370 124.700 120.300 0.050 0.000 2.352 63 Y HA 0.576 5.124 4.550 -0.004 0.000 0.339 63 Y C -0.045 175.878 175.900 0.039 0.000 0.992 63 Y CA -0.660 57.472 58.100 0.054 0.000 1.100 63 Y CB 1.494 39.995 38.460 0.069 0.000 1.192 63 Y HN 0.435 nan 8.280 nan 0.000 0.458 64 Q N 1.792 121.687 119.800 0.157 0.000 2.372 64 Q HA 0.838 5.175 4.340 -0.004 0.000 0.273 64 Q C -1.342 174.700 176.000 0.070 0.000 1.078 64 Q CA -1.250 54.605 55.803 0.087 0.000 0.806 64 Q CB 2.839 31.608 28.738 0.052 0.000 1.332 64 Q HN 0.783 nan 8.270 nan 0.000 0.435 65 A N 2.927 125.768 122.820 0.034 0.000 2.311 65 A HA 0.638 4.955 4.320 -0.004 0.000 0.306 65 A C -1.075 176.496 177.584 -0.021 0.000 1.189 65 A CA -0.524 51.508 52.037 -0.009 0.000 0.791 65 A CB 0.424 19.389 19.000 -0.058 0.000 1.172 65 A HN 0.851 nan 8.150 nan 0.000 0.481 66 N N 0.396 119.086 118.700 -0.017 0.000 2.453 66 N HA 0.700 5.438 4.740 -0.004 0.000 0.290 66 N C 0.182 175.678 175.510 -0.023 0.000 1.250 66 N CA -0.564 52.475 53.050 -0.018 0.000 0.815 66 N CB 1.728 40.214 38.487 -0.001 0.000 1.381 66 N HN 0.694 nan 8.380 nan 0.000 0.510 67 G N -0.540 108.247 108.800 -0.022 0.000 2.461 67 G HA2 0.214 4.172 3.960 -0.004 0.000 0.329 67 G HA3 0.214 4.172 3.960 -0.004 0.000 0.329 67 G C 0.077 174.976 174.900 -0.003 0.000 1.170 67 G CA -0.462 44.632 45.100 -0.011 0.000 0.935 67 G HN 0.481 nan 8.290 nan 0.000 0.492 68 K N -0.456 119.944 120.400 0.001 0.000 2.574 68 K HA -0.006 4.311 4.320 -0.004 0.000 0.193 68 K C 1.011 177.609 176.600 -0.003 0.000 1.035 68 K CA 0.744 57.030 56.287 -0.001 0.000 0.982 68 K CB 0.083 32.584 32.500 0.001 0.000 0.795 68 K HN 0.476 nan 8.250 nan 0.000 0.491 69 Q N -0.214 119.583 119.800 -0.004 0.000 2.333 69 Q HA 0.242 4.580 4.340 -0.004 0.000 0.266 69 Q C -0.609 175.383 176.000 -0.014 0.000 1.053 69 Q CA -0.815 54.981 55.803 -0.012 0.000 0.890 69 Q CB 1.085 29.814 28.738 -0.015 0.000 1.337 69 Q HN -0.228 nan 8.270 nan 0.000 0.474 70 K N 1.410 121.790 120.400 -0.034 0.000 3.165 70 K HA 0.119 4.437 4.320 -0.004 0.000 0.259 70 K C -0.749 175.774 176.600 -0.129 0.000 1.282 70 K CA -0.072 56.188 56.287 -0.044 0.000 1.259 70 K CB -0.303 32.163 32.500 -0.057 0.000 1.546 70 K HN 0.280 nan 8.250 nan 0.000 0.384 71 K N -1.526 118.848 120.400 -0.044 0.000 2.480 71 K HA 0.809 5.127 4.320 -0.004 0.000 0.258 71 K C -0.212 176.448 176.600 0.100 0.000 0.990 71 K CA -0.665 55.618 56.287 -0.007 0.000 0.857 71 K CB 1.661 34.145 32.500 -0.026 0.000 1.384 71 K HN 0.035 nan 8.250 nan 0.000 0.446 72 A N 0.414 123.353 122.820 0.199 0.000 5.699 72 A HA 0.152 4.470 4.320 -0.004 0.000 0.280 72 A C 0.645 178.251 177.584 0.037 0.000 2.071 72 A CA 1.154 53.250 52.037 0.097 0.000 0.714 72 A CB -2.499 16.292 19.000 -0.349 0.000 1.162 72 A HN 2.552 nan 8.150 nan 0.000 0.363 73 G N -3.135 105.640 108.800 -0.043 0.000 3.409 73 G HA2 0.563 4.521 3.960 -0.004 0.000 0.686 73 G HA3 0.563 4.521 3.960 -0.004 0.000 0.686 73 G C 0.024 174.887 174.900 -0.062 0.000 1.017 73 G CA 0.477 45.551 45.100 -0.043 0.000 0.854 73 G HN 2.702 nan 8.290 nan 0.000 0.508 74 V N 0.001 119.900 119.914 -0.025 0.000 2.789 74 V HA 1.052 5.170 4.120 -0.004 0.000 0.311 74 V C 0.300 176.402 176.094 0.015 0.000 1.073 74 V CA -0.280 62.018 62.300 -0.003 0.000 0.921 74 V CB 1.727 33.586 31.823 0.060 0.000 1.009 74 V HN 2.630 nan 8.190 nan 0.000 0.426 75 A N 4.485 127.314 122.820 0.014 0.000 2.498 75 A HA 0.944 5.262 4.320 -0.004 0.000 0.298 75 A C -0.986 176.638 177.584 0.066 0.000 1.075 75 A CA -0.778 51.284 52.037 0.041 0.000 0.714 75 A CB 1.727 20.732 19.000 0.008 0.000 1.299 75 A HN 0.968 nan 8.150 nan 0.000 0.407 76 I N 1.897 122.539 120.570 0.119 0.000 2.418 76 I HA 0.344 4.511 4.170 -0.004 0.000 0.287 76 I C -1.376 174.821 176.117 0.134 0.000 1.008 76 I CA -0.563 60.817 61.300 0.133 0.000 1.104 76 I CB 1.617 39.721 38.000 0.173 0.000 1.264 76 I HN 0.412 nan 8.210 nan 0.000 0.438 77 L N 7.462 128.744 121.223 0.098 0.000 2.317 77 L HA 0.594 4.932 4.340 -0.004 0.000 0.281 77 L C -0.248 176.758 176.870 0.228 0.000 1.024 77 L CA -0.657 54.264 54.840 0.136 0.000 0.810 77 L CB 1.705 43.831 42.059 0.112 0.000 1.240 77 L HN 0.210 nan 8.230 nan 0.000 0.427 78 V N 0.934 120.963 119.914 0.192 0.000 2.555 78 V HA 0.579 4.696 4.120 -0.004 0.000 0.302 78 V C 0.167 176.247 176.094 -0.023 0.000 1.038 78 V CA -0.764 61.592 62.300 0.092 0.000 0.887 78 V CB 1.979 33.767 31.823 -0.060 0.000 0.991 78 V HN 0.882 nan 8.190 nan 0.000 0.434 79 S N 1.867 117.397 115.700 -0.283 0.000 2.580 79 S HA 0.147 4.614 4.470 -0.004 0.000 0.274 79 S C 0.674 174.976 174.600 -0.495 0.000 1.329 79 S CA -0.415 57.215 58.200 -0.951 0.000 1.036 79 S CB 0.969 63.536 63.200 -1.055 0.000 0.919 79 S HN 0.685 nan 8.310 nan 0.000 0.515 80 D N 2.009 122.096 120.400 -0.522 0.000 2.221 80 D HA -0.083 4.554 4.640 -0.004 0.000 0.204 80 D C 1.449 177.626 176.300 -0.204 0.000 0.982 80 D CA 1.385 55.222 54.000 -0.273 0.000 0.857 80 D CB -0.058 40.598 40.800 -0.239 0.000 0.934 80 D HN 0.705 nan 8.370 nan 0.000 0.475 81 K N -0.244 120.004 120.400 -0.254 0.000 2.418 81 K HA 0.059 4.377 4.320 -0.004 0.000 0.195 81 K C 0.350 176.892 176.600 -0.097 0.000 1.035 81 K CA 0.367 56.560 56.287 -0.157 0.000 1.003 81 K CB 0.352 32.754 32.500 -0.163 0.000 0.793 81 K HN -0.012 nan 8.250 nan 0.000 0.494 82 T N 1.766 116.265 114.554 -0.093 0.000 2.743 82 T HA 0.077 4.425 4.350 -0.004 0.000 0.293 82 T C -0.629 174.097 174.700 0.044 0.000 0.945 82 T CA -0.419 61.676 62.100 -0.008 0.000 1.030 82 T CB 1.126 69.999 68.868 0.009 0.000 0.912 82 T HN -0.016 nan 8.240 nan 0.000 0.483 83 D N 2.751 123.185 120.400 0.057 0.000 2.422 83 D HA 0.285 4.923 4.640 -0.004 0.000 0.227 83 D C -1.011 175.377 176.300 0.146 0.000 1.190 83 D CA -0.197 53.847 54.000 0.073 0.000 0.905 83 D CB -0.042 40.773 40.800 0.026 0.000 1.034 83 D HN 0.333 nan 8.370 nan 0.000 0.507 84 F N 3.084 123.044 119.950 0.016 0.000 2.444 84 F HA 0.435 4.960 4.527 -0.005 0.000 0.342 84 F C -0.561 175.263 175.800 0.039 0.000 1.121 84 F CA -0.916 57.105 58.000 0.034 0.000 0.997 84 F CB 0.957 39.997 39.000 0.067 0.000 1.130 84 F HN -0.051 nan 8.300 nan 0.000 0.454 85 K N 8.402 128.444 120.400 -0.598 0.000 2.316 85 K HA 0.359 4.677 4.320 -0.004 0.000 0.267 85 K C -2.637 173.465 176.600 -0.829 0.000 1.025 85 K CA -1.903 54.096 56.287 -0.480 0.000 0.896 85 K CB 1.379 33.727 32.500 -0.254 0.000 1.124 85 K HN 0.362 nan 8.250 nan 0.000 0.451 86 P HA 0.049 nan 4.420 nan 0.000 0.279 86 P C 0.193 177.351 177.300 -0.237 0.000 1.239 86 P CA -0.172 62.660 63.100 -0.446 0.000 0.789 86 P CB 1.345 32.993 31.700 -0.085 0.000 0.933 87 T N -0.699 113.749 114.554 -0.177 0.000 2.964 87 T HA 0.238 4.586 4.350 -0.004 0.000 0.249 87 T C 0.410 175.081 174.700 -0.048 0.000 1.000 87 T CA 0.199 62.241 62.100 -0.095 0.000 0.992 87 T CB 0.422 69.239 68.868 -0.086 0.000 1.087 87 T HN 0.387 nan 8.240 nan 0.000 0.489 88 K N 0.300 120.676 120.400 -0.041 0.000 2.543 88 K HA 0.623 4.941 4.320 -0.004 0.000 0.255 88 K C -2.329 174.255 176.600 -0.026 0.000 0.934 88 K CA -0.861 55.416 56.287 -0.016 0.000 0.810 88 K CB 1.958 34.463 32.500 0.008 0.000 1.315 88 K HN 0.119 nan 8.250 nan 0.000 0.433 89 I N 3.668 124.227 120.570 -0.018 0.000 2.500 89 I HA 0.304 4.472 4.170 -0.004 0.000 0.286 89 I C -0.999 175.138 176.117 0.033 0.000 1.063 89 I CA -0.444 60.843 61.300 -0.020 0.000 1.062 89 I CB 1.938 39.905 38.000 -0.054 0.000 1.223 89 I HN 0.303 nan 8.210 nan 0.000 0.435 90 K N 6.744 127.182 120.400 0.064 0.000 2.425 90 K HA 0.638 4.956 4.320 -0.004 0.000 0.259 90 K C -0.687 175.966 176.600 0.087 0.000 0.978 90 K CA -0.798 55.545 56.287 0.093 0.000 0.883 90 K CB 2.031 34.617 32.500 0.144 0.000 1.110 90 K HN 0.446 nan 8.250 nan 0.000 0.436 91 R N 1.373 121.883 120.500 0.017 0.000 2.407 91 R HA 0.132 4.470 4.340 -0.004 0.000 0.303 91 R C -0.575 175.587 176.300 -0.230 0.000 0.981 91 R CA -0.852 55.201 56.100 -0.078 0.000 0.905 91 R CB 0.933 31.218 30.300 -0.026 0.000 1.099 91 R HN 0.506 nan 8.270 nan 0.000 0.459 92 D N 1.818 121.892 120.400 -0.542 0.000 2.390 92 D HA -0.027 4.611 4.640 -0.004 0.000 0.249 92 D C 0.970 177.146 176.300 -0.207 0.000 1.144 92 D CA 0.268 53.914 54.000 -0.590 0.000 0.880 92 D CB 1.107 41.388 40.800 -0.864 0.000 1.182 92 D HN 0.379 nan 8.370 nan 0.000 0.451 93 K N 2.649 122.991 120.400 -0.096 0.000 2.113 93 K HA -0.176 4.141 4.320 -0.004 0.000 0.208 93 K C 0.675 177.275 176.600 -0.001 0.000 1.047 93 K CA 1.213 57.485 56.287 -0.025 0.000 0.928 93 K CB 0.238 32.743 32.500 0.008 0.000 0.716 93 K HN 0.494 nan 8.250 nan 0.000 0.446 94 E N -1.062 119.159 120.200 0.034 0.000 2.479 94 E HA 0.035 4.383 4.350 -0.004 0.000 0.193 94 E C 0.888 177.519 176.600 0.051 0.000 1.049 94 E CA 0.722 57.186 56.400 0.108 0.000 0.870 94 E CB 0.701 30.548 29.700 0.245 0.000 0.944 94 E HN 0.563 nan 8.360 nan 0.000 0.492 95 G N 1.612 110.390 108.800 -0.037 0.000 2.137 95 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.237 95 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.237 95 G C 0.423 175.230 174.900 -0.155 0.000 1.002 95 G CA 0.598 45.631 45.100 -0.111 0.000 0.702 95 G HN 0.426 nan 8.290 nan 0.000 0.515 96 H N -1.525 117.579 119.070 0.057 0.000 2.705 96 H HA 0.458 5.011 4.556 -0.004 0.000 0.269 96 H C 0.475 175.996 175.328 0.321 0.000 0.998 96 H CA 0.973 57.131 56.048 0.183 0.000 1.193 96 H CB 0.482 30.353 29.762 0.181 0.000 1.485 96 H HN 0.834 nan 8.280 nan 0.000 0.521 97 Y N -1.689 118.758 120.300 0.246 0.000 2.624 97 Y HA 0.500 5.048 4.550 -0.003 0.000 0.334 97 Y C -2.014 173.955 175.900 0.116 0.000 1.155 97 Y CA -1.932 56.270 58.100 0.169 0.000 1.046 97 Y CB 1.258 39.804 38.460 0.143 0.000 1.316 97 Y HN -0.098 nan 8.280 nan 0.000 0.457 98 I N 4.282 125.018 120.570 0.277 0.000 2.644 98 I HA 0.507 4.675 4.170 -0.004 0.000 0.291 98 I C -1.925 174.326 176.117 0.222 0.000 1.180 98 I CA -1.096 60.316 61.300 0.187 0.000 1.040 98 I CB 1.964 40.030 38.000 0.110 0.000 1.255 98 I HN 0.949 nan 8.210 nan 0.000 0.422 99 M N 8.399 128.118 119.600 0.198 0.000 2.311 99 M HA 0.633 5.111 4.480 -0.004 0.000 0.325 99 M C -1.975 174.372 176.300 0.078 0.000 1.061 99 M CA -0.657 54.726 55.300 0.138 0.000 0.957 99 M CB 1.645 34.325 32.600 0.133 0.000 1.646 99 M HN 0.413 nan 8.290 nan 0.000 0.434 100 V N 4.559 124.510 119.914 0.060 0.000 2.531 100 V HA 0.521 4.638 4.120 -0.004 0.000 0.301 100 V C -0.747 175.416 176.094 0.115 0.000 1.034 100 V CA -0.936 61.378 62.300 0.023 0.000 0.865 100 V CB 1.766 33.517 31.823 -0.119 0.000 0.995 100 V HN 0.817 nan 8.190 nan 0.000 0.424 101 K N 2.444 122.908 120.400 0.105 0.000 2.164 101 K HA 0.887 5.204 4.320 -0.004 0.000 0.258 101 K C 0.237 176.887 176.600 0.084 0.000 0.951 101 K CA -0.344 56.017 56.287 0.123 0.000 0.844 101 K CB 2.323 34.868 32.500 0.075 0.000 1.099 101 K HN 1.018 nan 8.250 nan 0.000 0.435 102 G N -0.011 108.821 108.800 0.053 0.000 2.490 102 G HA2 0.379 4.337 3.960 -0.004 0.000 0.308 102 G HA3 0.379 4.337 3.960 -0.004 0.000 0.308 102 G C -1.570 173.218 174.900 -0.187 0.000 1.286 102 G CA -0.659 44.267 45.100 -0.290 0.000 0.825 102 G HN 0.533 nan 8.290 nan 0.000 0.479 103 S N -1.086 114.422 115.700 -0.321 0.000 2.548 103 S HA 0.784 5.252 4.470 -0.004 0.000 0.286 103 S C -0.872 173.695 174.600 -0.054 0.000 1.098 103 S CA -0.734 57.387 58.200 -0.131 0.000 0.930 103 S CB 1.741 64.865 63.200 -0.127 0.000 1.070 103 S HN 0.693 nan 8.310 nan 0.000 0.480 104 I N 2.274 122.885 120.570 0.068 0.000 2.355 104 I HA 0.336 4.504 4.170 -0.004 0.000 0.288 104 I C 0.070 176.206 176.117 0.033 0.000 0.999 104 I CA -0.473 60.887 61.300 0.099 0.000 1.163 104 I CB 1.412 39.504 38.000 0.155 0.000 1.316 104 I HN 0.866 nan 8.210 nan 0.000 0.454 105 Q N 6.206 126.014 119.800 0.013 0.000 2.423 105 Q HA -0.280 4.058 4.340 -0.004 0.000 0.332 105 Q C 0.254 176.243 176.000 -0.018 0.000 1.355 105 Q CA 0.639 56.438 55.803 -0.006 0.000 0.947 105 Q CB -0.977 27.759 28.738 -0.003 0.000 1.189 105 Q HN 0.833 nan 8.270 nan 0.000 0.418 106 Q N -3.301 116.481 119.800 -0.030 0.000 2.347 106 Q HA -0.225 4.113 4.340 -0.004 0.000 0.159 106 Q C -0.376 175.596 176.000 -0.047 0.000 0.568 106 Q CA 1.778 57.558 55.803 -0.038 0.000 1.340 106 Q CB -0.699 28.022 28.738 -0.029 0.000 1.236 106 Q HN 0.545 nan 8.270 nan 0.000 0.988 107 E N 1.447 121.623 120.200 -0.041 0.000 2.134 107 E HA 0.227 4.575 4.350 -0.004 0.000 0.278 107 E C -0.790 175.753 176.600 -0.095 0.000 0.959 107 E CA -0.184 56.182 56.400 -0.056 0.000 0.783 107 E CB 0.822 30.511 29.700 -0.019 0.000 1.095 107 E HN 0.088 nan 8.360 nan 0.000 0.399 108 E N 2.715 122.790 120.200 -0.207 0.000 2.360 108 E HA 0.272 4.620 4.350 -0.004 0.000 0.269 108 E C -0.803 175.600 176.600 -0.327 0.000 1.022 108 E CA -0.297 55.901 56.400 -0.337 0.000 0.887 108 E CB 1.022 30.377 29.700 -0.576 0.000 0.990 108 E HN 0.190 nan 8.360 nan 0.000 0.426 109 L N 2.093 123.268 121.223 -0.080 0.000 2.464 109 L HA 0.297 4.635 4.340 -0.004 0.000 0.266 109 L C -1.143 175.854 176.870 0.212 0.000 0.965 109 L CA -0.154 54.758 54.840 0.120 0.000 0.833 109 L CB 2.544 44.696 42.059 0.155 0.000 1.296 109 L HN 0.379 nan 8.230 nan 0.000 0.405 110 T N 5.907 120.621 114.554 0.266 0.000 2.791 110 T HA 0.658 5.006 4.350 -0.004 0.000 0.288 110 T C -0.440 174.351 174.700 0.151 0.000 0.999 110 T CA -0.047 62.173 62.100 0.200 0.000 0.952 110 T CB 0.621 69.600 68.868 0.184 0.000 0.938 110 T HN 0.344 nan 8.240 nan 0.000 0.444 111 I N 3.951 124.599 120.570 0.130 0.000 2.382 111 I HA 0.407 4.574 4.170 -0.004 0.000 0.286 111 I C -0.780 175.402 176.117 0.108 0.000 1.002 111 I CA -0.899 60.469 61.300 0.113 0.000 1.135 111 I CB 1.615 39.671 38.000 0.094 0.000 1.288 111 I HN 0.329 nan 8.210 nan 0.000 0.448 112 L N 7.472 128.759 121.223 0.108 0.000 2.276 112 L HA 0.507 4.845 4.340 -0.004 0.000 0.286 112 L C -0.491 176.459 176.870 0.135 0.000 1.024 112 L CA -0.059 54.845 54.840 0.108 0.000 0.826 112 L CB 0.797 42.887 42.059 0.052 0.000 1.211 112 L HN 0.498 nan 8.230 nan 0.000 0.422 113 N N 5.700 124.496 118.700 0.160 0.000 2.422 113 N HA 0.439 5.177 4.740 -0.004 0.000 0.266 113 N C -1.376 174.259 175.510 0.208 0.000 1.007 113 N CA -0.152 52.999 53.050 0.168 0.000 0.941 113 N CB 0.995 39.567 38.487 0.142 0.000 1.115 113 N HN 0.738 nan 8.380 nan 0.000 0.492 114 I N 3.233 123.927 120.570 0.207 0.000 2.582 114 I HA 0.309 4.476 4.170 -0.004 0.000 0.292 114 I C -1.667 174.625 176.117 0.291 0.000 1.066 114 I CA -0.982 60.456 61.300 0.229 0.000 1.053 114 I CB 1.436 39.462 38.000 0.043 0.000 1.241 114 I HN 0.490 nan 8.210 nan 0.000 0.421 115 Y N 8.109 128.513 120.300 0.174 0.000 2.555 115 Y HA 0.720 5.267 4.550 -0.004 0.000 0.326 115 Y C -0.285 175.692 175.900 0.127 0.000 0.984 115 Y CA -1.286 56.883 58.100 0.114 0.000 1.298 115 Y CB 0.808 39.294 38.460 0.042 0.000 1.094 115 Y HN 0.568 nan 8.280 nan 0.000 0.500 116 A N 7.695 130.466 122.820 -0.081 0.000 2.351 116 A HA 0.662 4.979 4.320 -0.004 0.000 0.257 116 A C -2.544 174.642 177.584 -0.663 0.000 1.087 116 A CA -1.523 50.289 52.037 -0.375 0.000 0.798 116 A CB -0.200 18.769 19.000 -0.052 0.000 1.033 116 A HN 0.560 nan 8.150 nan 0.000 0.488 117 P HA 0.156 nan 4.420 nan 0.000 0.275 117 P C 0.280 177.419 177.300 -0.268 0.000 1.228 117 P CA -0.298 62.465 63.100 -0.562 0.000 0.786 117 P CB 0.395 31.742 31.700 -0.588 0.000 0.927 118 N N -0.226 118.382 118.700 -0.153 0.000 2.112 118 N HA -0.149 4.588 4.740 -0.004 0.000 0.200 118 N C 0.043 175.528 175.510 -0.041 0.000 1.011 118 N CA 1.620 54.641 53.050 -0.049 0.000 0.891 118 N CB -0.233 38.246 38.487 -0.014 0.000 1.060 118 N HN 0.532 nan 8.380 nan 0.000 0.478 119 T N -1.501 113.013 114.554 -0.067 0.000 2.829 119 T HA 0.503 4.851 4.350 -0.004 0.000 0.280 119 T C 0.659 175.328 174.700 -0.053 0.000 0.999 119 T CA -0.191 61.885 62.100 -0.041 0.000 0.983 119 T CB 1.882 70.731 68.868 -0.032 0.000 0.968 119 T HN 0.375 nan 8.240 nan 0.000 0.446 120 G N 1.227 110.017 108.800 -0.017 0.000 2.179 120 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.257 120 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.257 120 G C 1.082 176.000 174.900 0.029 0.000 1.010 120 G CA 0.374 45.477 45.100 0.005 0.000 0.736 120 G HN 1.137 nan 8.290 nan 0.000 0.513 121 A N 1.003 123.833 122.820 0.016 0.000 1.859 121 A HA 0.024 4.342 4.320 -0.004 0.000 0.217 121 A C 0.917 178.563 177.584 0.103 0.000 1.198 121 A CA 2.539 54.603 52.037 0.045 0.000 0.629 121 A CB -1.081 17.948 19.000 0.048 0.000 0.830 121 A HN 0.488 nan 8.150 nan 0.000 0.446 122 P HA -0.159 nan 4.420 nan 0.000 0.218 122 P C 1.582 178.895 177.300 0.023 0.000 1.149 122 P CA 1.542 64.676 63.100 0.056 0.000 0.817 122 P CB -0.213 31.515 31.700 0.046 0.000 0.785 123 R N -0.964 119.555 120.500 0.032 0.000 2.075 123 R HA -0.118 4.220 4.340 -0.004 0.000 0.232 123 R C 2.275 178.577 176.300 0.002 0.000 1.126 123 R CA 1.051 57.157 56.100 0.009 0.000 0.963 123 R CB -0.931 29.381 30.300 0.020 0.000 0.858 123 R HN 0.040 nan 8.270 nan 0.000 0.435 124 F N 1.204 121.099 119.950 -0.091 0.000 2.102 124 F HA -0.143 4.382 4.527 -0.004 0.000 0.298 124 F C 1.780 177.499 175.800 -0.135 0.000 1.105 124 F CA 1.611 59.541 58.000 -0.117 0.000 1.239 124 F CB -0.133 38.778 39.000 -0.148 0.000 0.991 124 F HN -0.028 nan 8.300 nan 0.000 0.474 125 I N 0.423 120.929 120.570 -0.107 0.000 2.226 125 I HA -0.299 3.869 4.170 -0.004 0.000 0.245 125 I C 2.548 178.496 176.117 -0.281 0.000 1.100 125 I CA 1.604 62.754 61.300 -0.250 0.000 1.374 125 I CB -0.670 37.216 38.000 -0.190 0.000 1.057 125 I HN 0.142 nan 8.210 nan 0.000 0.413 126 K N 0.771 121.057 120.400 -0.189 0.000 2.057 126 K HA -0.278 4.040 4.320 -0.004 0.000 0.207 126 K C 2.255 178.736 176.600 -0.197 0.000 1.049 126 K CA 1.659 57.850 56.287 -0.161 0.000 0.931 126 K CB -0.019 32.418 32.500 -0.104 0.000 0.714 126 K HN 0.106 nan 8.250 nan 0.000 0.440 127 Q N 0.619 120.275 119.800 -0.239 0.000 2.119 127 Q HA -0.083 4.255 4.340 -0.004 0.000 0.201 127 Q C 1.827 177.627 176.000 -0.333 0.000 0.972 127 Q CA 1.480 57.132 55.803 -0.252 0.000 0.847 127 Q CB -0.096 28.496 28.738 -0.244 0.000 0.903 127 Q HN 0.174 nan 8.270 nan 0.000 0.433 128 V N 0.257 119.871 119.914 -0.500 0.000 2.427 128 V HA -0.210 3.908 4.120 -0.004 0.000 0.248 128 V C 2.178 178.020 176.094 -0.420 0.000 1.051 128 V CA 1.452 63.410 62.300 -0.571 0.000 1.048 128 V CB -0.462 30.896 31.823 -0.775 0.000 0.666 128 V HN 0.346 nan 8.190 nan 0.000 0.456 129 L N -0.183 120.848 121.223 -0.319 0.000 2.201 129 L HA -0.121 4.217 4.340 -0.004 0.000 0.212 129 L C 2.640 179.406 176.870 -0.174 0.000 1.105 129 L CA 1.606 56.312 54.840 -0.223 0.000 0.775 129 L CB -0.466 41.491 42.059 -0.170 0.000 0.913 129 L HN 0.392 nan 8.230 nan 0.000 0.440 130 S N -0.352 115.245 115.700 -0.173 0.000 2.357 130 S HA -0.166 4.301 4.470 -0.004 0.000 0.221 130 S C 1.639 176.166 174.600 -0.121 0.000 1.031 130 S CA 1.217 59.340 58.200 -0.127 0.000 0.982 130 S CB -0.141 62.990 63.200 -0.115 0.000 0.853 130 S HN 0.387 nan 8.310 nan 0.000 0.458 131 D N 1.224 121.533 120.400 -0.152 0.000 2.218 131 D HA -0.018 4.620 4.640 -0.004 0.000 0.204 131 D C 1.322 177.560 176.300 -0.102 0.000 0.976 131 D CA 0.889 54.818 54.000 -0.117 0.000 0.853 131 D CB -0.143 40.581 40.800 -0.127 0.000 0.939 131 D HN 0.418 nan 8.370 nan 0.000 0.481 132 L N 0.432 121.570 121.223 -0.142 0.000 2.769 132 L HA 0.143 4.481 4.340 -0.004 0.000 0.240 132 L C 2.036 178.855 176.870 -0.084 0.000 1.163 132 L CA -0.109 54.663 54.840 -0.114 0.000 0.962 132 L CB 0.121 42.073 42.059 -0.178 0.000 1.258 132 L HN -0.079 nan 8.230 nan 0.000 0.513 133 Q N 1.107 120.859 119.800 -0.080 0.000 2.118 133 Q HA -0.302 4.035 4.340 -0.004 0.000 0.211 133 Q C 2.162 178.135 176.000 -0.045 0.000 0.998 133 Q CA 2.071 57.837 55.803 -0.062 0.000 0.872 133 Q CB 0.050 28.754 28.738 -0.056 0.000 0.925 133 Q HN 0.429 nan 8.270 nan 0.000 0.414 134 R N -0.192 120.287 120.500 -0.035 0.000 2.105 134 R HA -0.136 4.202 4.340 -0.004 0.000 0.239 134 R C 1.424 177.711 176.300 -0.021 0.000 1.135 134 R CA 1.710 57.796 56.100 -0.024 0.000 0.967 134 R CB 0.104 30.395 30.300 -0.015 0.000 0.861 134 R HN 0.365 nan 8.270 nan 0.000 0.442 135 D N 0.043 120.429 120.400 -0.022 0.000 2.333 135 D HA 0.003 4.640 4.640 -0.004 0.000 0.208 135 D C 0.321 176.607 176.300 -0.024 0.000 0.984 135 D CA 0.387 54.380 54.000 -0.011 0.000 0.873 135 D CB 0.202 41.002 40.800 -0.001 0.000 0.935 135 D HN 0.191 nan 8.370 nan 0.000 0.521 136 L N 1.741 122.939 121.223 -0.042 0.000 2.439 136 L HA 0.157 4.495 4.340 -0.004 0.000 0.269 136 L C 0.531 177.348 176.870 -0.088 0.000 1.179 136 L CA -0.071 54.735 54.840 -0.057 0.000 0.828 136 L CB 0.503 42.529 42.059 -0.054 0.000 1.106 136 L HN -0.035 nan 8.230 nan 0.000 0.467 137 D N -0.771 119.542 120.400 -0.145 0.000 3.158 137 D HA 0.219 4.857 4.640 -0.004 0.000 0.314 137 D C 0.021 176.164 176.300 -0.261 0.000 1.308 137 D CA -0.164 53.686 54.000 -0.250 0.000 1.001 137 D CB 0.734 41.273 40.800 -0.436 0.000 1.389 137 D HN 0.291 nan 8.370 nan 0.000 0.595 138 S N -2.153 113.331 115.700 -0.360 0.000 2.554 138 S HA 0.155 4.622 4.470 -0.004 0.000 0.226 138 S C -0.054 174.490 174.600 -0.094 0.000 0.980 138 S CA -0.066 58.036 58.200 -0.164 0.000 0.939 138 S CB -0.893 62.266 63.200 -0.069 0.000 0.832 138 S HN 0.664 nan 8.310 nan 0.000 0.486 139 H N -1.049 118.042 119.070 0.036 0.000 2.562 139 H HA 0.522 5.075 4.556 -0.004 0.000 0.249 139 H C -0.491 174.870 175.328 0.055 0.000 1.195 139 H CA -0.640 55.435 56.048 0.045 0.000 0.938 139 H CB -0.684 29.104 29.762 0.044 0.000 1.891 139 H HN -0.006 nan 8.280 nan 0.000 0.595 140 T N 2.093 116.674 114.554 0.044 0.000 2.799 140 T HA 0.431 4.779 4.350 -0.004 0.000 0.286 140 T C -0.143 174.612 174.700 0.091 0.000 0.973 140 T CA -0.556 61.583 62.100 0.064 0.000 1.035 140 T CB 0.810 69.682 68.868 0.006 0.000 0.932 140 T HN 0.333 nan 8.240 nan 0.000 0.469 141 L N 4.525 125.815 121.223 0.112 0.000 2.333 141 L HA 0.595 4.933 4.340 -0.004 0.000 0.280 141 L C -0.507 176.443 176.870 0.133 0.000 1.004 141 L CA -0.773 54.140 54.840 0.123 0.000 0.820 141 L CB 1.567 43.701 42.059 0.125 0.000 1.247 141 L HN 0.513 nan 8.230 nan 0.000 0.416 142 I N 4.360 125.030 120.570 0.166 0.000 2.382 142 I HA 0.442 4.610 4.170 -0.004 0.000 0.285 142 I C -0.427 175.883 176.117 0.322 0.000 1.007 142 I CA -0.171 61.252 61.300 0.205 0.000 1.142 142 I CB 1.435 39.553 38.000 0.197 0.000 1.289 142 I HN 0.553 nan 8.210 nan 0.000 0.453 143 M N 4.843 124.621 119.600 0.298 0.000 2.591 143 M HA 0.868 5.346 4.480 -0.004 0.000 0.306 143 M C 0.139 176.675 176.300 0.394 0.000 1.190 143 M CA -0.503 54.999 55.300 0.337 0.000 0.889 143 M CB 2.650 35.368 32.600 0.197 0.000 1.728 143 M HN 0.736 nan 8.290 nan 0.000 0.458 144 G N 0.524 109.588 108.800 0.439 0.000 2.339 144 G HA2 0.028 3.985 3.960 -0.004 0.000 0.275 144 G HA3 0.028 3.985 3.960 -0.004 0.000 0.275 144 G C -2.175 172.953 174.900 0.380 0.000 1.323 144 G CA -0.884 44.408 45.100 0.320 0.000 0.927 144 G HN 0.648 nan 8.290 nan 0.000 0.486 145 D N 0.381 120.951 120.400 0.283 0.000 2.374 145 D HA 0.449 5.087 4.640 -0.004 0.000 0.240 145 D C 0.732 177.318 176.300 0.476 0.000 1.229 145 D CA -0.566 53.591 54.000 0.262 0.000 0.895 145 D CB 0.074 40.937 40.800 0.104 0.000 1.046 145 D HN 0.134 nan 8.370 nan 0.000 0.498 146 F N 2.332 122.380 119.950 0.164 0.000 2.780 146 F HA 0.109 4.634 4.527 -0.005 0.000 0.299 146 F C 1.551 177.429 175.800 0.130 0.000 1.146 146 F CA -0.217 57.896 58.000 0.187 0.000 1.428 146 F CB -1.199 37.966 39.000 0.276 0.000 1.115 146 F HN 0.462 nan 8.300 nan 0.000 0.583 147 N N -0.113 118.755 118.700 0.281 0.000 2.708 147 N HA -0.227 4.511 4.740 -0.004 0.000 0.249 147 N C -0.185 175.427 175.510 0.169 0.000 1.097 147 N CA 1.044 54.187 53.050 0.154 0.000 0.710 147 N CB -0.626 37.901 38.487 0.067 0.000 1.032 147 N HN 0.260 nan 8.380 nan 0.000 0.551 148 T N -1.370 113.333 114.554 0.248 0.000 3.047 148 T HA 0.343 4.691 4.350 -0.004 0.000 0.340 148 T C -2.940 171.937 174.700 0.294 0.000 1.421 148 T CA -1.337 60.896 62.100 0.221 0.000 1.090 148 T CB 1.717 70.702 68.868 0.195 0.000 1.292 148 T HN -0.151 nan 8.240 nan 0.000 0.480 149 P HA 0.285 nan 4.420 nan 0.000 0.272 149 P C 0.357 177.728 177.300 0.118 0.000 1.230 149 P CA -0.309 62.930 63.100 0.232 0.000 0.788 149 P CB 0.998 32.787 31.700 0.148 0.000 0.949 150 L N -0.419 120.808 121.223 0.007 0.000 2.500 150 L HA 0.132 4.470 4.340 -0.004 0.000 0.219 150 L C 1.050 177.919 176.870 -0.001 0.000 1.057 150 L CA 0.610 55.397 54.840 -0.089 0.000 0.854 150 L CB 0.007 41.881 42.059 -0.308 0.000 1.078 150 L HN 0.346 nan 8.230 nan 0.000 0.480 151 S N -1.391 114.335 115.700 0.044 0.000 2.671 151 S HA 0.230 4.698 4.470 -0.004 0.000 0.299 151 S C 0.986 175.627 174.600 0.068 0.000 1.116 151 S CA -0.033 58.202 58.200 0.059 0.000 0.912 151 S CB 1.749 64.991 63.200 0.070 0.000 1.130 151 S HN 0.249 nan 8.310 nan 0.000 0.501 152 T N -0.370 114.219 114.554 0.059 0.000 2.759 152 T HA -0.055 4.293 4.350 -0.004 0.000 0.269 152 T C 1.482 176.220 174.700 0.064 0.000 1.042 152 T CA 1.095 63.229 62.100 0.056 0.000 1.140 152 T CB -0.617 68.278 68.868 0.045 0.000 0.864 152 T HN 0.454 nan 8.240 nan 0.000 0.455 153 L N 0.876 122.143 121.223 0.072 0.000 2.465 153 L HA 0.013 4.350 4.340 -0.004 0.000 0.224 153 L C 1.900 178.827 176.870 0.096 0.000 1.145 153 L CA 0.878 55.765 54.840 0.079 0.000 0.834 153 L CB -0.510 41.597 42.059 0.080 0.000 0.944 153 L HN 0.219 nan 8.230 nan 0.000 0.451 154 D N 0.428 120.894 120.400 0.110 0.000 2.348 154 D HA -0.021 4.617 4.640 -0.004 0.000 0.216 154 D C 0.688 177.053 176.300 0.109 0.000 0.970 154 D CA 0.703 54.780 54.000 0.128 0.000 0.889 154 D CB 0.145 41.047 40.800 0.169 0.000 0.912 154 D HN 0.331 nan 8.370 nan 0.000 0.524 155 R N 0.044 120.596 120.500 0.087 0.000 2.460 155 R HA 0.318 4.656 4.340 -0.004 0.000 0.303 155 R C 1.289 177.622 176.300 0.055 0.000 0.968 155 R CA -0.262 55.879 56.100 0.069 0.000 0.889 155 R CB 1.428 31.765 30.300 0.061 0.000 1.123 155 R HN -0.117 nan 8.270 nan 0.000 0.455 156 S N 0.429 116.153 115.700 0.039 0.000 2.400 156 S HA -0.202 4.265 4.470 -0.004 0.000 0.232 156 S C 1.723 176.333 174.600 0.018 0.000 1.025 156 S CA 1.763 59.977 58.200 0.023 0.000 0.993 156 S CB -0.451 62.743 63.200 -0.010 0.000 0.808 156 S HN 0.824 nan 8.310 nan 0.000 0.478 157 T N -1.424 113.142 114.554 0.019 0.000 3.081 157 T HA 0.267 4.615 4.350 -0.004 0.000 0.255 157 T C 0.792 175.506 174.700 0.023 0.000 1.113 157 T CA 0.031 62.140 62.100 0.016 0.000 1.082 157 T CB -0.502 68.376 68.868 0.016 0.000 0.939 157 T HN 0.442 nan 8.240 nan 0.000 0.506 158 R N 0.591 121.110 120.500 0.032 0.000 3.863 158 R HA -0.175 4.163 4.340 -0.004 0.000 0.313 158 R C 0.279 176.599 176.300 0.032 0.000 1.202 158 R CA 0.721 56.842 56.100 0.035 0.000 0.852 158 R CB -2.063 28.255 30.300 0.031 0.000 1.292 158 R HN 0.712 nan 8.270 nan 0.000 0.519 159 Q N 2.482 122.301 119.800 0.032 0.000 2.432 159 Q HA 0.031 4.369 4.340 -0.004 0.000 0.264 159 Q C 0.188 176.208 176.000 0.033 0.000 1.035 159 Q CA 0.142 55.962 55.803 0.030 0.000 0.908 159 Q CB 0.666 29.421 28.738 0.029 0.000 1.280 159 Q HN 0.226 nan 8.270 nan 0.000 0.455 160 K N 1.303 121.721 120.400 0.030 0.000 2.469 160 K HA 0.084 4.402 4.320 -0.004 0.000 0.274 160 K C -0.226 176.394 176.600 0.033 0.000 0.983 160 K CA -0.299 56.006 56.287 0.030 0.000 0.974 160 K CB 0.210 32.725 32.500 0.025 0.000 0.913 160 K HN 0.429 nan 8.250 nan 0.000 0.493 161 V N 0.741 120.676 119.914 0.035 0.000 2.763 161 V HA -0.018 4.099 4.120 -0.004 0.000 0.306 161 V C 0.128 176.239 176.094 0.028 0.000 1.059 161 V CA -0.798 61.523 62.300 0.035 0.000 1.138 161 V CB -0.142 31.701 31.823 0.033 0.000 0.940 161 V HN 1.036 nan 8.190 nan 0.000 0.489 162 N N 4.043 122.760 118.700 0.030 0.000 2.297 162 N HA 0.084 4.821 4.740 -0.004 0.000 0.232 162 N C 0.542 176.063 175.510 0.017 0.000 1.311 162 N CA 0.072 53.136 53.050 0.024 0.000 0.897 162 N CB 0.189 38.692 38.487 0.025 0.000 1.137 162 N HN 0.726 nan 8.380 nan 0.000 0.449 163 K N -0.342 120.066 120.400 0.013 0.000 2.097 163 K HA -0.109 4.209 4.320 -0.004 0.000 0.205 163 K C 0.655 177.257 176.600 0.003 0.000 1.050 163 K CA 1.321 57.612 56.287 0.007 0.000 0.938 163 K CB -0.233 32.270 32.500 0.006 0.000 0.718 163 K HN 0.516 nan 8.250 nan 0.000 0.442 164 D N 0.775 121.179 120.400 0.006 0.000 2.106 164 D HA -0.181 4.457 4.640 -0.004 0.000 0.191 164 D C 2.052 178.353 176.300 0.002 0.000 0.997 164 D CA 2.108 56.111 54.000 0.004 0.000 0.834 164 D CB -0.489 40.318 40.800 0.012 0.000 0.956 164 D HN 0.305 nan 8.370 nan 0.000 0.448 165 T N -1.015 113.546 114.554 0.011 0.000 2.904 165 T HA -0.144 4.203 4.350 -0.004 0.000 0.267 165 T C 1.790 176.481 174.700 -0.014 0.000 1.059 165 T CA 1.174 63.280 62.100 0.010 0.000 1.137 165 T CB -0.169 68.719 68.868 0.032 0.000 0.879 165 T HN 0.152 nan 8.240 nan 0.000 0.467 166 Q N 0.477 120.271 119.800 -0.010 0.000 2.135 166 Q HA -0.142 4.196 4.340 -0.004 0.000 0.204 166 Q C 2.397 178.373 176.000 -0.040 0.000 0.981 166 Q CA 1.929 57.721 55.803 -0.020 0.000 0.856 166 Q CB -0.161 28.575 28.738 -0.003 0.000 0.902 166 Q HN 0.717 nan 8.270 nan 0.000 0.425 167 E N 0.286 120.466 120.200 -0.033 0.000 2.072 167 E HA -0.179 4.169 4.350 -0.004 0.000 0.191 167 E C 1.931 178.493 176.600 -0.064 0.000 0.985 167 E CA 0.689 57.065 56.400 -0.041 0.000 0.801 167 E CB -0.047 29.635 29.700 -0.029 0.000 0.750 167 E HN 0.168 nan 8.360 nan 0.000 0.452 168 L N 1.760 122.945 121.223 -0.062 0.000 2.046 168 L HA -0.156 4.182 4.340 -0.004 0.000 0.208 168 L C 1.603 178.390 176.870 -0.139 0.000 1.077 168 L CA 1.702 56.495 54.840 -0.078 0.000 0.747 168 L CB -0.513 41.522 42.059 -0.040 0.000 0.896 168 L HN 0.013 nan 8.230 nan 0.000 0.432 169 N N -0.479 118.116 118.700 -0.174 0.000 2.120 169 N HA -0.152 4.586 4.740 -0.004 0.000 0.188 169 N C 1.867 177.040 175.510 -0.561 0.000 1.024 169 N CA 1.567 54.392 53.050 -0.376 0.000 0.852 169 N CB -0.379 37.954 38.487 -0.257 0.000 1.003 169 N HN 0.400 nan 8.380 nan 0.000 0.424 170 S N 1.073 116.621 115.700 -0.252 0.000 2.359 170 S HA -0.115 4.353 4.470 -0.004 0.000 0.224 170 S C 2.150 176.688 174.600 -0.104 0.000 1.035 170 S CA 1.278 59.402 58.200 -0.128 0.000 1.018 170 S CB -0.444 62.727 63.200 -0.048 0.000 0.876 170 S HN 0.517 nan 8.310 nan 0.000 0.448 171 A N 1.480 124.236 122.820 -0.107 0.000 1.908 171 A HA -0.044 4.273 4.320 -0.004 0.000 0.218 171 A C 2.171 179.715 177.584 -0.066 0.000 1.181 171 A CA 1.328 53.321 52.037 -0.075 0.000 0.627 171 A CB -0.823 18.130 19.000 -0.080 0.000 0.818 171 A HN 0.444 nan 8.150 nan 0.000 0.445 172 L N -1.418 119.740 121.223 -0.109 0.000 2.046 172 L HA -0.222 4.116 4.340 -0.004 0.000 0.208 172 L C 2.492 179.405 176.870 0.071 0.000 1.077 172 L CA 1.740 56.553 54.840 -0.045 0.000 0.747 172 L CB -0.800 41.222 42.059 -0.062 0.000 0.896 172 L HN 0.544 nan 8.230 nan 0.000 0.432 173 H N -1.138 117.931 119.070 -0.002 0.000 2.421 173 H HA -0.131 4.425 4.556 -0.001 0.000 0.298 173 H C 2.266 177.589 175.328 -0.008 0.000 1.087 173 H CA 0.521 56.567 56.048 -0.003 0.000 1.330 173 H CB 0.203 29.964 29.762 -0.002 0.000 1.388 173 H HN 0.347 nan 8.280 nan 0.000 0.526 174 Q N 0.628 120.486 119.800 0.096 0.000 2.124 174 Q HA -0.047 4.291 4.340 -0.004 0.000 0.202 174 Q C 2.263 178.278 176.000 0.026 0.000 0.977 174 Q CA 1.092 56.919 55.803 0.042 0.000 0.850 174 Q CB -0.218 28.528 28.738 0.013 0.000 0.901 174 Q HN 0.456 nan 8.270 nan 0.000 0.429 175 A N 1.021 123.855 122.820 0.023 0.000 2.259 175 A HA -0.030 4.288 4.320 -0.004 0.000 0.208 175 A C -0.206 177.388 177.584 0.017 0.000 1.201 175 A CA 0.100 52.141 52.037 0.006 0.000 0.824 175 A CB -0.057 18.937 19.000 -0.009 0.000 0.838 175 A HN 0.277 nan 8.150 nan 0.000 0.485 176 D N -0.608 119.815 120.400 0.038 0.000 2.686 176 D HA -0.157 4.481 4.640 -0.004 0.000 0.235 176 D C -0.511 175.816 176.300 0.046 0.000 1.160 176 D CA 1.009 55.030 54.000 0.036 0.000 0.645 176 D CB -1.257 39.548 40.800 0.009 0.000 1.039 176 D HN 0.483 nan 8.370 nan 0.000 0.423 177 L N 0.257 121.532 121.223 0.088 0.000 2.334 177 L HA 0.669 5.007 4.340 -0.004 0.000 0.276 177 L C 0.632 177.592 176.870 0.150 0.000 1.014 177 L CA -1.187 53.710 54.840 0.096 0.000 0.815 177 L CB 1.461 43.571 42.059 0.085 0.000 1.268 177 L HN -0.022 nan 8.230 nan 0.000 0.428 178 I N -2.240 118.398 120.570 0.114 0.000 2.934 178 I HA 0.465 4.633 4.170 -0.004 0.000 0.306 178 I C -0.558 175.619 176.117 0.101 0.000 1.110 178 I CA -0.778 60.590 61.300 0.113 0.000 1.019 178 I CB 1.497 39.522 38.000 0.042 0.000 1.227 178 I HN 0.309 nan 8.210 nan 0.000 0.434 179 D N 2.947 123.403 120.400 0.094 0.000 2.346 179 D HA 0.205 4.843 4.640 -0.004 0.000 0.267 179 D C 0.967 177.322 176.300 0.092 0.000 1.320 179 D CA 0.458 54.508 54.000 0.083 0.000 0.951 179 D CB 0.586 41.427 40.800 0.068 0.000 1.079 179 D HN 0.645 nan 8.370 nan 0.000 0.509 180 I N 3.558 124.191 120.570 0.105 0.000 2.286 180 I HA -0.283 3.885 4.170 -0.004 0.000 0.248 180 I C 1.716 177.884 176.117 0.086 0.000 1.115 180 I CA 0.793 62.142 61.300 0.083 0.000 1.392 180 I CB -0.161 37.896 38.000 0.094 0.000 1.065 180 I HN 0.496 nan 8.210 nan 0.000 0.418 181 Y N 1.408 121.749 120.300 0.069 0.000 2.184 181 Y HA -0.270 4.279 4.550 -0.003 0.000 0.290 181 Y C 2.694 178.660 175.900 0.110 0.000 1.129 181 Y CA 1.638 59.801 58.100 0.104 0.000 1.144 181 Y CB -0.090 38.434 38.460 0.107 0.000 0.995 181 Y HN -0.047 nan 8.280 nan 0.000 0.513 182 R N -0.091 120.524 120.500 0.192 0.000 2.115 182 R HA -0.082 4.256 4.340 -0.004 0.000 0.230 182 R C 1.879 178.185 176.300 0.009 0.000 1.111 182 R CA 2.136 58.311 56.100 0.125 0.000 0.976 182 R CB -0.926 29.466 30.300 0.154 0.000 0.870 182 R HN 0.288 nan 8.270 nan 0.000 0.445 183 T N 0.834 115.379 114.554 -0.015 0.000 2.777 183 T HA -0.049 4.299 4.350 -0.004 0.000 0.266 183 T C 1.531 176.144 174.700 -0.145 0.000 1.040 183 T CA 1.550 63.615 62.100 -0.058 0.000 1.141 183 T CB -0.105 68.740 68.868 -0.038 0.000 0.868 183 T HN 0.178 nan 8.240 nan 0.000 0.444 184 L N -0.204 120.869 121.223 -0.249 0.000 2.418 184 L HA 0.082 4.420 4.340 -0.004 0.000 0.218 184 L C 0.683 177.082 176.870 -0.784 0.000 1.125 184 L CA 0.780 55.336 54.840 -0.474 0.000 0.835 184 L CB -0.098 41.634 42.059 -0.545 0.000 0.953 184 L HN 0.317 nan 8.230 nan 0.000 0.454 185 H N -1.062 117.850 119.070 -0.263 0.000 2.429 185 H HA 0.207 4.762 4.556 -0.003 0.000 0.231 185 H C -1.883 173.385 175.328 -0.100 0.000 1.416 185 H CA -1.524 54.391 56.048 -0.223 0.000 1.443 185 H CB 0.856 30.379 29.762 -0.397 0.000 1.591 185 H HN -0.058 nan 8.280 nan 0.000 0.507 186 P HA -0.092 nan 4.420 nan 0.000 0.217 186 P C 0.933 178.264 177.300 0.053 0.000 1.150 186 P CA 1.160 64.275 63.100 0.025 0.000 0.832 186 P CB 0.487 32.187 31.700 0.000 0.000 0.787 187 K N -0.447 119.986 120.400 0.055 0.000 2.458 187 K HA 0.135 4.453 4.320 -0.004 0.000 0.194 187 K C 0.799 177.440 176.600 0.069 0.000 1.024 187 K CA -0.103 56.217 56.287 0.054 0.000 1.108 187 K CB -0.143 32.381 32.500 0.040 0.000 0.846 187 K HN -0.020 nan 8.250 nan 0.000 0.518 188 S N 1.578 117.337 115.700 0.098 0.000 2.552 188 S HA -0.028 4.440 4.470 -0.004 0.000 0.289 188 S C 0.730 175.391 174.600 0.102 0.000 1.304 188 S CA -0.003 58.265 58.200 0.113 0.000 1.063 188 S CB 0.324 63.652 63.200 0.213 0.000 0.848 188 S HN 0.415 nan 8.310 nan 0.000 0.499 189 T N 1.505 116.104 114.554 0.075 0.000 3.415 189 T HA 0.390 4.737 4.350 -0.004 0.000 0.282 189 T C -0.165 174.574 174.700 0.065 0.000 1.007 189 T CA -0.695 61.451 62.100 0.075 0.000 0.958 189 T CB -0.213 68.692 68.868 0.063 0.000 1.171 189 T HN 0.662 nan 8.240 nan 0.000 0.500 190 E N 1.449 121.672 120.200 0.039 0.000 2.345 190 E HA 0.503 4.851 4.350 -0.004 0.000 0.259 190 E C -0.649 175.947 176.600 -0.007 0.000 1.117 190 E CA -0.956 55.410 56.400 -0.058 0.000 0.913 190 E CB 0.684 30.319 29.700 -0.109 0.000 1.057 190 E HN 0.659 nan 8.360 nan 0.000 0.432 191 Y N -2.400 117.877 120.300 -0.038 0.000 2.630 191 Y HA 0.540 5.087 4.550 -0.004 0.000 0.337 191 Y C 0.588 176.449 175.900 -0.065 0.000 1.051 191 Y CA -0.932 57.142 58.100 -0.043 0.000 1.121 191 Y CB 1.012 39.455 38.460 -0.028 0.000 1.299 191 Y HN 0.451 nan 8.280 nan 0.000 0.498 192 T N -3.240 111.442 114.554 0.213 0.000 3.004 192 T HA 0.270 4.618 4.350 -0.004 0.000 0.266 192 T C -0.940 173.906 174.700 0.243 0.000 0.986 192 T CA 0.111 62.287 62.100 0.127 0.000 0.902 192 T CB -0.303 68.568 68.868 0.005 0.000 1.118 192 T HN 0.649 nan 8.240 nan 0.000 0.522 193 Y N 0.673 121.019 120.300 0.077 0.000 2.433 193 Y HA 0.663 5.210 4.550 -0.004 0.000 0.337 193 Y C -1.882 173.922 175.900 -0.159 0.000 1.026 193 Y CA -1.918 56.089 58.100 -0.154 0.000 1.037 193 Y CB 2.198 40.510 38.460 -0.247 0.000 1.245 193 Y HN -0.027 nan 8.280 nan 0.000 0.443 194 V N 7.804 127.233 119.914 -0.808 0.000 2.487 194 V HA 0.673 4.790 4.120 -0.004 0.000 0.298 194 V C -0.802 174.778 176.094 -0.857 0.000 1.028 194 V CA -0.558 61.336 62.300 -0.677 0.000 0.860 194 V CB 1.634 33.262 31.823 -0.325 0.000 0.991 194 V HN 0.866 nan 8.190 nan 0.000 0.427 195 R N 3.614 123.747 120.500 -0.612 0.000 2.869 195 R HA 0.824 5.162 4.340 -0.004 0.000 0.263 195 R C -1.838 174.347 176.300 -0.192 0.000 1.066 195 R CA -0.807 55.069 56.100 -0.374 0.000 0.960 195 R CB 1.929 32.053 30.300 -0.293 0.000 1.221 195 R HN 0.281 nan 8.270 nan 0.000 0.474 196 V N 1.199 121.037 119.914 -0.127 0.000 2.383 196 V HA 0.467 4.585 4.120 -0.004 0.000 0.275 196 V C 0.010 176.025 176.094 -0.131 0.000 1.036 196 V CA -0.545 61.691 62.300 -0.107 0.000 0.889 196 V CB 0.850 32.622 31.823 -0.085 0.000 0.985 196 V HN 0.665 nan 8.190 nan 0.000 0.459 197 R N 3.193 123.560 120.500 -0.221 0.000 2.483 197 R HA 0.419 4.756 4.340 -0.004 0.000 0.303 197 R C -0.815 175.112 176.300 -0.621 0.000 0.987 197 R CA -0.450 55.475 56.100 -0.291 0.000 0.881 197 R CB 0.805 31.013 30.300 -0.152 0.000 1.177 197 R HN 0.884 nan 8.270 nan 0.000 0.451 198 D N 3.440 123.624 120.400 -0.360 0.000 2.699 198 D HA -0.166 4.471 4.640 -0.004 0.000 0.239 198 D C 0.759 176.874 176.300 -0.308 0.000 1.136 198 D CA 1.511 55.323 54.000 -0.313 0.000 0.668 198 D CB -0.825 39.798 40.800 -0.296 0.000 1.060 198 D HN 1.062 nan 8.370 nan 0.000 0.429 199 G N -0.191 108.480 108.800 -0.215 0.000 2.175 199 G HA2 -0.330 3.627 3.960 -0.004 0.000 0.265 199 G HA3 -0.330 3.627 3.960 -0.004 0.000 0.265 199 G C 0.163 175.025 174.900 -0.064 0.000 0.979 199 G CA 1.067 46.098 45.100 -0.115 0.000 0.663 199 G HN 1.110 nan 8.290 nan 0.000 0.533 200 H N -1.937 117.109 119.070 -0.040 0.000 2.834 200 H HA 0.737 5.290 4.556 -0.004 0.000 0.369 200 H C 0.073 175.358 175.328 -0.072 0.000 1.174 200 H CA -0.999 55.019 56.048 -0.050 0.000 1.165 200 H CB 1.099 30.834 29.762 -0.044 0.000 1.820 200 H HN 0.877 nan 8.280 nan 0.000 0.558 201 V N 0.506 120.524 119.914 0.173 0.000 2.637 201 V HA 0.553 4.671 4.120 -0.004 0.000 0.296 201 V C 0.098 176.238 176.094 0.075 0.000 1.046 201 V CA 0.081 62.408 62.300 0.044 0.000 1.066 201 V CB 0.433 32.222 31.823 -0.056 0.000 0.968 201 V HN 1.087 nan 8.190 nan 0.000 0.483 202 S N 3.672 119.354 115.700 -0.030 0.000 2.557 202 S HA 0.664 5.132 4.470 -0.004 0.000 0.291 202 S C -0.855 173.600 174.600 -0.242 0.000 1.116 202 S CA -0.853 57.303 58.200 -0.074 0.000 0.992 202 S CB 1.734 64.962 63.200 0.046 0.000 1.028 202 S HN 0.888 nan 8.310 nan 0.000 0.484 203 Q N 1.740 121.360 119.800 -0.301 0.000 2.312 203 Q HA 0.753 5.090 4.340 -0.004 0.000 0.263 203 Q C -0.654 175.206 176.000 -0.234 0.000 0.995 203 Q CA -0.668 54.826 55.803 -0.515 0.000 0.853 203 Q CB 2.169 30.415 28.738 -0.820 0.000 1.300 203 Q HN 0.935 nan 8.270 nan 0.000 0.448 204 S N 0.958 116.590 115.700 -0.113 0.000 2.651 204 S HA 0.648 5.116 4.470 -0.004 0.000 0.279 204 S C -1.240 173.450 174.600 0.150 0.000 1.148 204 S CA -1.144 57.096 58.200 0.066 0.000 0.837 204 S CB 1.725 65.004 63.200 0.132 0.000 1.138 204 S HN 0.490 nan 8.310 nan 0.000 0.478 205 K N 1.288 121.763 120.400 0.125 0.000 2.530 205 K HA 0.535 4.853 4.320 -0.004 0.000 0.230 205 K C 0.007 176.600 176.600 -0.012 0.000 1.002 205 K CA -0.600 55.721 56.287 0.058 0.000 1.014 205 K CB -0.158 32.375 32.500 0.054 0.000 1.286 205 K HN 0.765 nan 8.250 nan 0.000 0.480 206 I N -1.402 119.141 120.570 -0.046 0.000 4.154 206 I HA 0.364 4.531 4.170 -0.004 0.000 0.334 206 I C -0.568 175.417 176.117 -0.220 0.000 1.371 206 I CA -0.507 60.778 61.300 -0.026 0.000 1.110 206 I CB 0.535 38.593 38.000 0.097 0.000 1.085 206 I HN 0.188 nan 8.210 nan 0.000 0.398 207 D N 2.328 122.500 120.400 -0.381 0.000 2.193 207 D HA 0.437 5.075 4.640 -0.004 0.000 0.244 207 D C -0.603 175.267 176.300 -0.716 0.000 1.064 207 D CA -0.054 53.750 54.000 -0.327 0.000 0.845 207 D CB 1.403 42.143 40.800 -0.100 0.000 1.148 207 D HN 0.236 nan 8.370 nan 0.000 0.464 208 H N 0.781 119.641 119.070 -0.350 0.000 2.928 208 H HA 0.449 5.003 4.556 -0.003 0.000 0.371 208 H C -0.345 174.854 175.328 -0.216 0.000 1.186 208 H CA -0.624 55.160 56.048 -0.439 0.000 1.134 208 H CB 2.271 31.447 29.762 -0.977 0.000 1.824 208 H HN 0.228 nan 8.280 nan 0.000 0.554 209 I N 2.654 123.257 120.570 0.054 0.000 2.405 209 I HA 0.180 4.348 4.170 -0.004 0.000 0.280 209 I C -0.101 176.098 176.117 0.137 0.000 1.027 209 I CA -0.600 60.775 61.300 0.125 0.000 1.161 209 I CB 1.311 39.397 38.000 0.143 0.000 1.300 209 I HN 0.007 nan 8.210 nan 0.000 0.463 210 V N 5.154 125.170 119.914 0.171 0.000 2.612 210 V HA 0.880 4.997 4.120 -0.004 0.000 0.301 210 V C 0.553 176.739 176.094 0.154 0.000 1.046 210 V CA -0.151 62.249 62.300 0.166 0.000 0.946 210 V CB 1.816 33.786 31.823 0.245 0.000 1.003 210 V HN 0.923 nan 8.190 nan 0.000 0.459 211 G N 1.689 110.560 108.800 0.119 0.000 2.608 211 G HA2 0.452 4.409 3.960 -0.004 0.000 0.291 211 G HA3 0.452 4.409 3.960 -0.004 0.000 0.291 211 G C -0.995 173.950 174.900 0.074 0.000 1.425 211 G CA -0.594 44.565 45.100 0.099 0.000 0.787 211 G HN 0.551 nan 8.290 nan 0.000 0.484 212 S N -0.117 115.618 115.700 0.059 0.000 2.537 212 S HA 0.065 4.533 4.470 -0.004 0.000 0.286 212 S C 1.607 176.230 174.600 0.038 0.000 1.299 212 S CA 0.024 58.247 58.200 0.038 0.000 1.067 212 S CB 1.465 64.678 63.200 0.021 0.000 0.864 212 S HN 0.775 nan 8.310 nan 0.000 0.494 213 K N 3.528 123.943 120.400 0.026 0.000 2.211 213 K HA -0.117 4.200 4.320 -0.004 0.000 0.204 213 K C 1.861 178.471 176.600 0.016 0.000 1.047 213 K CA 1.452 57.748 56.287 0.015 0.000 0.935 213 K CB -0.353 32.147 32.500 0.000 0.000 0.728 213 K HN 0.665 nan 8.250 nan 0.000 0.452 214 A N 0.721 123.553 122.820 0.020 0.000 2.125 214 A HA -0.043 4.274 4.320 -0.004 0.000 0.219 214 A C 1.902 179.511 177.584 0.042 0.000 1.156 214 A CA 1.012 53.066 52.037 0.029 0.000 0.671 214 A CB -0.423 18.597 19.000 0.033 0.000 0.794 214 A HN 0.382 nan 8.150 nan 0.000 0.459 215 L N -1.002 120.250 121.223 0.048 0.000 2.446 215 L HA 0.053 4.391 4.340 -0.004 0.000 0.219 215 L C 2.138 179.032 176.870 0.041 0.000 1.116 215 L CA 0.080 54.956 54.840 0.059 0.000 0.844 215 L CB -0.262 41.842 42.059 0.075 0.000 0.970 215 L HN 0.366 nan 8.230 nan 0.000 0.457 216 L N 0.078 121.316 121.223 0.026 0.000 2.089 216 L HA -0.297 4.041 4.340 -0.004 0.000 0.213 216 L C 2.774 179.647 176.870 0.004 0.000 1.079 216 L CA 1.871 56.715 54.840 0.007 0.000 0.758 216 L CB -0.564 41.492 42.059 -0.005 0.000 0.891 216 L HN 0.459 nan 8.230 nan 0.000 0.433 217 S N -0.672 115.036 115.700 0.014 0.000 2.440 217 S HA -0.185 4.283 4.470 -0.004 0.000 0.238 217 S C 1.652 176.267 174.600 0.025 0.000 1.010 217 S CA 0.949 59.158 58.200 0.015 0.000 0.972 217 S CB -0.228 62.984 63.200 0.020 0.000 0.774 217 S HN 0.504 nan 8.310 nan 0.000 0.501 218 K N -0.056 120.365 120.400 0.035 0.000 2.361 218 K HA 0.231 4.549 4.320 -0.004 0.000 0.194 218 K C -0.147 176.475 176.600 0.036 0.000 1.032 218 K CA -0.057 56.261 56.287 0.051 0.000 1.048 218 K CB 0.078 32.618 32.500 0.068 0.000 0.842 218 K HN 0.316 nan 8.250 nan 0.000 0.526 219 C N 3.139 122.447 119.300 0.013 0.000 2.540 219 C HA 0.207 4.665 4.460 -0.004 0.000 0.377 219 C C 1.325 176.290 174.990 -0.042 0.000 1.274 219 C CA -0.553 58.461 59.018 -0.006 0.000 1.718 219 C CB -0.487 27.247 27.740 -0.009 0.000 2.391 219 C HN 0.345 nan 8.230 nan 0.000 0.565 220 K N 2.398 122.754 120.400 -0.072 0.000 3.290 220 K HA 0.223 4.541 4.320 -0.004 0.000 0.271 220 K C 0.645 177.204 176.600 -0.068 0.000 1.071 220 K CA -0.351 55.870 56.287 -0.109 0.000 1.609 220 K CB 0.075 32.435 32.500 -0.232 0.000 2.191 220 K HN 0.660 nan 8.250 nan 0.000 0.698 221 R N 1.757 122.225 120.500 -0.054 0.000 2.570 221 R HA 0.069 4.407 4.340 -0.004 0.000 0.277 221 R C -0.624 175.710 176.300 0.057 0.000 1.039 221 R CA 0.447 56.552 56.100 0.008 0.000 1.065 221 R CB -0.238 30.071 30.300 0.016 0.000 0.964 221 R HN 0.359 nan 8.270 nan 0.000 0.428 222 T N 1.578 116.210 114.554 0.130 0.000 2.908 222 T HA 0.473 4.820 4.350 -0.004 0.000 0.290 222 T C -0.519 174.368 174.700 0.312 0.000 1.034 222 T CA -1.067 61.170 62.100 0.228 0.000 1.010 222 T CB 2.033 71.108 68.868 0.345 0.000 1.068 222 T HN 0.719 nan 8.240 nan 0.000 0.481 223 E N 1.385 121.764 120.200 0.298 0.000 2.380 223 E HA 0.394 4.742 4.350 -0.004 0.000 0.281 223 E C -1.743 174.903 176.600 0.076 0.000 0.999 223 E CA -0.865 55.659 56.400 0.206 0.000 0.800 223 E CB 1.396 31.146 29.700 0.083 0.000 1.228 223 E HN 0.589 nan 8.360 nan 0.000 0.436 224 I N 2.050 122.602 120.570 -0.030 0.000 2.385 224 I HA 0.407 4.575 4.170 -0.004 0.000 0.294 224 I C -0.070 176.013 176.117 -0.056 0.000 0.988 224 I CA -0.927 60.300 61.300 -0.121 0.000 1.265 224 I CB 1.024 38.875 38.000 -0.248 0.000 1.388 224 I HN 0.405 nan 8.210 nan 0.000 0.480 225 I N 5.188 125.753 120.570 -0.008 0.000 2.448 225 I HA 0.180 4.348 4.170 -0.004 0.000 0.281 225 I C 0.390 176.534 176.117 0.045 0.000 1.027 225 I CA -0.573 60.757 61.300 0.050 0.000 1.111 225 I CB 1.705 39.803 38.000 0.164 0.000 1.236 225 I HN 0.586 nan 8.210 nan 0.000 0.452 226 T N 2.925 117.463 114.554 -0.026 0.000 2.900 226 T HA 0.353 4.700 4.350 -0.004 0.000 0.307 226 T C -0.145 174.510 174.700 -0.075 0.000 1.065 226 T CA -0.478 61.581 62.100 -0.069 0.000 1.105 226 T CB 0.897 69.698 68.868 -0.112 0.000 0.979 226 T HN 0.789 nan 8.240 nan 0.000 0.544 227 N N 0.554 119.160 118.700 -0.157 0.000 3.020 227 N HA 0.112 4.850 4.740 -0.004 0.000 0.248 227 N C -1.377 174.002 175.510 -0.218 0.000 1.480 227 N CA -0.854 52.065 53.050 -0.219 0.000 0.874 227 N CB 0.785 39.090 38.487 -0.302 0.000 1.433 227 N HN 0.494 nan 8.380 nan 0.000 0.530 228 Y N -0.131 120.121 120.300 -0.080 0.000 2.507 228 Y HA 0.347 4.895 4.550 -0.004 0.000 0.254 228 Y C 1.408 177.248 175.900 -0.100 0.000 1.171 228 Y CA -0.310 57.754 58.100 -0.061 0.000 1.238 228 Y CB 0.232 38.680 38.460 -0.021 0.000 1.148 228 Y HN 0.394 nan 8.280 nan 0.000 0.525 229 L N -1.312 119.872 121.223 -0.065 0.000 2.341 229 L HA 0.133 4.470 4.340 -0.004 0.000 0.214 229 L C 0.853 177.662 176.870 -0.102 0.000 1.115 229 L CA 0.528 55.281 54.840 -0.145 0.000 0.820 229 L CB -0.412 41.422 42.059 -0.374 0.000 0.944 229 L HN 0.091 nan 8.230 nan 0.000 0.452 230 S N -2.406 113.257 115.700 -0.063 0.000 2.615 230 S HA 0.236 4.704 4.470 -0.004 0.000 0.268 230 S C -0.425 174.198 174.600 0.040 0.000 1.146 230 S CA -0.582 57.613 58.200 -0.007 0.000 0.818 230 S CB 0.793 63.973 63.200 -0.033 0.000 1.111 230 S HN 0.035 nan 8.310 nan 0.000 0.465 231 D N 0.821 121.275 120.400 0.090 0.000 2.349 231 D HA 0.201 4.839 4.640 -0.004 0.000 0.224 231 D C -0.164 176.159 176.300 0.038 0.000 1.029 231 D CA 0.767 54.783 54.000 0.025 0.000 0.879 231 D CB -0.141 40.632 40.800 -0.045 0.000 0.906 231 D HN 0.484 nan 8.370 nan 0.000 0.528 232 H N -0.749 118.406 119.070 0.142 0.000 2.463 232 H HA 0.405 4.958 4.556 -0.004 0.000 0.332 232 H C 0.101 175.431 175.328 0.003 0.000 1.127 232 H CA -0.253 55.871 56.048 0.128 0.000 1.238 232 H CB 1.217 30.999 29.762 0.034 0.000 1.478 232 H HN -0.269 nan 8.280 nan 0.000 0.499 233 S N 1.184 116.959 115.700 0.124 0.000 2.586 233 S HA 0.571 5.038 4.470 -0.004 0.000 0.274 233 S C -0.032 174.576 174.600 0.013 0.000 1.281 233 S CA -0.755 57.459 58.200 0.023 0.000 1.035 233 S CB 1.096 64.280 63.200 -0.026 0.000 0.962 233 S HN 0.778 nan 8.310 nan 0.000 0.512 234 A N 2.478 125.307 122.820 0.016 0.000 2.340 234 A HA 0.645 4.963 4.320 -0.004 0.000 0.268 234 A C -0.191 177.410 177.584 0.029 0.000 1.100 234 A CA -0.574 51.497 52.037 0.056 0.000 0.803 234 A CB 0.036 19.183 19.000 0.245 0.000 1.043 234 A HN 0.785 nan 8.150 nan 0.000 0.488 235 I N 1.189 121.768 120.570 0.014 0.000 2.354 235 I HA 0.387 4.555 4.170 -0.004 0.000 0.292 235 I C 0.100 176.255 176.117 0.063 0.000 0.989 235 I CA -0.482 60.813 61.300 -0.007 0.000 1.188 235 I CB 1.599 39.559 38.000 -0.067 0.000 1.342 235 I HN 0.679 nan 8.210 nan 0.000 0.457 236 K N 5.932 126.378 120.400 0.077 0.000 2.221 236 K HA 0.668 4.986 4.320 -0.004 0.000 0.258 236 K C -1.686 174.977 176.600 0.104 0.000 0.944 236 K CA -0.688 55.648 56.287 0.081 0.000 0.823 236 K CB 1.990 34.519 32.500 0.049 0.000 1.113 236 K HN 0.463 nan 8.250 nan 0.000 0.431 237 L N 3.036 124.314 121.223 0.093 0.000 2.410 237 L HA 0.429 4.767 4.340 -0.004 0.000 0.270 237 L C -1.296 175.613 176.870 0.064 0.000 0.983 237 L CA -0.184 54.712 54.840 0.093 0.000 0.822 237 L CB 1.863 43.986 42.059 0.107 0.000 1.285 237 L HN 0.770 nan 8.230 nan 0.000 0.409 238 E N 5.210 125.433 120.200 0.038 0.000 2.156 238 E HA 0.650 4.998 4.350 -0.004 0.000 0.279 238 E C -1.686 174.914 176.600 0.000 0.000 0.965 238 E CA -0.678 55.728 56.400 0.010 0.000 0.789 238 E CB 0.986 30.661 29.700 -0.041 0.000 1.098 238 E HN 0.669 nan 8.360 nan 0.000 0.397 239 L N 2.289 123.541 121.223 0.049 0.000 2.381 239 L HA 0.640 4.978 4.340 -0.004 0.000 0.268 239 L C 0.240 177.233 176.870 0.206 0.000 0.997 239 L CA -1.308 53.578 54.840 0.077 0.000 0.818 239 L CB 1.569 43.679 42.059 0.085 0.000 1.310 239 L HN 0.461 nan 8.230 nan 0.000 0.416 240 R N 0.000 120.663 120.500 0.271 0.000 2.786 240 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 240 R CA 0.000 56.301 56.100 0.335 0.000 0.921 240 R CB 0.000 30.464 30.300 0.273 0.000 0.687 240 R HN 0.000 nan 8.270 nan 0.000 0.535