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 1i3q_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDQENERNIS RLWRAFRTVK EMVKDRGYFI TQEEVELPLE DFKAKYCDSM DATA SEQUENCE GRPQRKMMSF QANPTEESIS KFPDMGSLWV EFCDEPSVGV KTMKTFVIHI DATA SEQUENCE QEKNFQTGIF VYQNNITPSA MKLVPSIPPA TIETFNEAAL VVNITHHELV DATA SEQUENCE PKHIRLSSDE KRELLKRYRL KESQLPRIQR ADPVALYLGL KRGEVVKIIR DATA SEQUENCE KSETSGRYAS YRICM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 D N 3.044 123.442 120.400 -0.005 0.000 2.411 2 D HA -0.105 4.535 4.640 0.000 0.000 0.226 2 D C 1.055 177.354 176.300 -0.001 0.000 0.988 2 D CA 1.406 55.403 54.000 -0.005 0.000 0.938 2 D CB 0.052 40.847 40.800 -0.007 0.000 0.883 2 D HN 0.710 nan 8.370 nan 0.000 0.525 3 Q N -0.254 119.546 119.800 -0.000 0.000 0.899 3 Q HA -0.260 4.080 4.340 0.000 0.000 0.367 3 Q C -0.143 175.860 176.000 0.004 0.000 1.049 3 Q CA 1.024 56.828 55.803 0.002 0.000 0.458 3 Q CB -0.832 27.907 28.738 0.003 0.000 5.210 3 Q HN -0.013 nan 8.270 nan 0.000 0.435 4 E N 0.010 120.215 120.200 0.007 0.000 2.479 4 E HA 0.048 4.398 4.350 0.000 0.000 0.193 4 E C 1.166 177.775 176.600 0.014 0.000 1.049 4 E CA 0.509 56.914 56.400 0.010 0.000 0.870 4 E CB -0.321 29.385 29.700 0.010 0.000 0.944 4 E HN 0.484 nan 8.360 nan 0.000 0.492 5 N N 1.763 120.471 118.700 0.013 0.000 2.166 5 N HA -0.200 4.540 4.740 0.000 0.000 0.186 5 N C 1.636 177.159 175.510 0.021 0.000 1.019 5 N CA 1.052 54.112 53.050 0.017 0.000 0.856 5 N CB 0.237 38.731 38.487 0.012 0.000 0.993 5 N HN 0.046 nan 8.380 nan 0.000 0.426 6 E N 0.835 121.043 120.200 0.014 0.000 2.153 6 E HA -0.147 4.203 4.350 0.000 0.000 0.194 6 E C 2.062 178.673 176.600 0.018 0.000 0.988 6 E CA 1.149 57.555 56.400 0.011 0.000 0.811 6 E CB -0.099 29.601 29.700 -0.000 0.000 0.746 6 E HN 0.585 nan 8.360 nan 0.000 0.466 7 R N -0.500 120.012 120.500 0.021 0.000 2.156 7 R HA 0.110 4.451 4.340 0.000 0.000 0.207 7 R C 1.948 178.270 176.300 0.035 0.000 1.040 7 R CA 0.898 57.015 56.100 0.028 0.000 1.013 7 R CB -0.500 29.813 30.300 0.021 0.000 0.931 7 R HN -0.006 nan 8.270 nan 0.000 0.465 8 N N 1.174 119.893 118.700 0.032 0.000 2.520 8 N HA -0.050 4.690 4.740 0.000 0.000 0.185 8 N C 1.306 176.846 175.510 0.049 0.000 1.068 8 N CA 0.793 53.863 53.050 0.034 0.000 0.911 8 N CB 0.163 38.667 38.487 0.029 0.000 0.961 8 N HN 0.428 nan 8.380 nan 0.000 0.446 9 I N -0.947 119.660 120.570 0.062 0.000 2.927 9 I HA -0.064 4.106 4.170 0.000 0.000 0.268 9 I C 2.084 178.253 176.117 0.087 0.000 1.153 9 I CA 0.131 61.488 61.300 0.096 0.000 1.459 9 I CB -0.166 37.904 38.000 0.117 0.000 1.149 9 I HN 0.004 nan 8.210 nan 0.000 0.443 10 S N 0.980 116.734 115.700 0.089 0.000 2.465 10 S HA -0.115 4.355 4.470 0.000 0.000 0.241 10 S C 2.028 176.726 174.600 0.163 0.000 1.000 10 S CA 1.419 59.722 58.200 0.171 0.000 0.964 10 S CB -0.150 63.126 63.200 0.127 0.000 0.763 10 S HN 0.350 nan 8.310 nan 0.000 0.512 11 R N -0.536 120.004 120.500 0.066 0.000 2.156 11 R HA 0.220 4.560 4.340 0.000 0.000 0.207 11 R C 2.058 178.347 176.300 -0.018 0.000 1.040 11 R CA 0.583 56.690 56.100 0.011 0.000 1.013 11 R CB -0.331 29.974 30.300 0.008 0.000 0.931 11 R HN 0.304 nan 8.270 nan 0.000 0.465 12 L N 0.170 121.392 121.223 -0.001 0.000 2.109 12 L HA -0.066 4.274 4.340 0.000 0.000 0.207 12 L C 1.919 178.690 176.870 -0.165 0.000 1.086 12 L CA 1.395 56.229 54.840 -0.010 0.000 0.760 12 L CB -0.509 41.582 42.059 0.053 0.000 0.910 12 L HN 0.235 nan 8.230 nan 0.000 0.437 13 W N 0.864 121.829 121.300 -0.560 0.000 2.338 13 W HA -0.217 4.443 4.660 0.000 0.000 0.304 13 W C 2.476 178.741 176.519 -0.423 0.000 1.212 13 W CA 1.973 58.716 57.345 -1.005 0.000 1.264 13 W CB -0.282 28.679 29.460 -0.831 0.000 1.142 13 W HN 0.043 nan 8.180 nan 0.000 0.512 14 R N -0.018 120.194 120.500 -0.479 0.000 2.057 14 R HA -0.048 4.292 4.340 0.000 0.000 0.229 14 R C 2.531 178.667 176.300 -0.275 0.000 1.136 14 R CA 1.562 57.335 56.100 -0.546 0.000 0.952 14 R CB -1.268 28.817 30.300 -0.357 0.000 0.848 14 R HN 0.219 nan 8.270 nan 0.000 0.430 15 A N 1.155 123.908 122.820 -0.112 0.000 1.927 15 A HA -0.252 4.068 4.320 0.000 0.000 0.220 15 A C 1.977 179.614 177.584 0.089 0.000 1.185 15 A CA 1.551 53.593 52.037 0.008 0.000 0.639 15 A CB -0.750 18.299 19.000 0.082 0.000 0.820 15 A HN 0.351 nan 8.150 nan 0.000 0.451 16 F N 0.480 120.370 119.950 -0.099 0.000 2.102 16 F HA -0.157 4.370 4.527 0.000 0.000 0.298 16 F C 2.357 178.069 175.800 -0.146 0.000 1.105 16 F CA 1.907 59.861 58.000 -0.078 0.000 1.239 16 F CB -0.444 38.416 39.000 -0.232 0.000 0.991 16 F HN 0.292 nan 8.300 nan 0.000 0.474 17 R N -0.386 119.975 120.500 -0.231 0.000 2.103 17 R HA -0.168 4.172 4.340 0.000 0.000 0.242 17 R C 1.935 178.098 176.300 -0.229 0.000 1.142 17 R CA 2.333 58.241 56.100 -0.320 0.000 0.960 17 R CB -0.757 29.269 30.300 -0.457 0.000 0.858 17 R HN 0.288 nan 8.270 nan 0.000 0.439 18 T N -0.004 114.458 114.554 -0.154 0.000 2.770 18 T HA -0.059 4.291 4.350 0.000 0.000 0.263 18 T C 1.838 176.491 174.700 -0.079 0.000 1.039 18 T CA 1.339 63.409 62.100 -0.050 0.000 1.142 18 T CB -0.204 68.666 68.868 0.003 0.000 0.868 18 T HN 0.048 nan 8.240 nan 0.000 0.435 19 V N 1.715 121.561 119.914 -0.113 0.000 2.469 19 V HA -0.181 3.939 4.120 0.000 0.000 0.251 19 V C 2.575 178.559 176.094 -0.183 0.000 1.064 19 V CA 1.429 63.636 62.300 -0.154 0.000 1.066 19 V CB -0.496 31.300 31.823 -0.045 0.000 0.667 19 V HN 0.376 nan 8.190 nan 0.000 0.461 20 K N 0.098 120.332 120.400 -0.278 0.000 1.991 20 K HA -0.127 4.193 4.320 0.000 0.000 0.207 20 K C 2.090 178.593 176.600 -0.161 0.000 1.045 20 K CA 1.427 57.543 56.287 -0.286 0.000 0.937 20 K CB -0.482 31.749 32.500 -0.449 0.000 0.720 20 K HN 0.556 nan 8.250 nan 0.000 0.438 21 E N 0.908 121.039 120.200 -0.115 0.000 2.114 21 E HA -0.249 4.101 4.350 0.000 0.000 0.199 21 E C 2.035 178.632 176.600 -0.004 0.000 1.008 21 E CA 1.645 58.040 56.400 -0.009 0.000 0.810 21 E CB -0.245 29.517 29.700 0.103 0.000 0.739 21 E HN 0.252 nan 8.360 nan 0.000 0.456 22 M N 0.699 120.239 119.600 -0.100 0.000 2.086 22 M HA -0.167 4.313 4.480 0.000 0.000 0.261 22 M C 2.228 178.334 176.300 -0.324 0.000 1.067 22 M CA 1.444 56.480 55.300 -0.439 0.000 1.116 22 M CB 0.078 32.271 32.600 -0.678 0.000 1.348 22 M HN -0.025 nan 8.290 nan 0.000 0.407 23 V N 1.418 121.222 119.914 -0.185 0.000 2.427 23 V HA -0.275 3.845 4.120 0.000 0.000 0.248 23 V C 2.329 178.467 176.094 0.074 0.000 1.051 23 V CA 2.267 64.551 62.300 -0.027 0.000 1.048 23 V CB -1.100 30.704 31.823 -0.032 0.000 0.666 23 V HN 0.636 nan 8.190 nan 0.000 0.456 24 K N -0.072 120.325 120.400 -0.005 0.000 2.288 24 K HA -0.152 4.168 4.320 0.000 0.000 0.201 24 K C 1.349 177.939 176.600 -0.018 0.000 1.048 24 K CA 1.749 58.033 56.287 -0.005 0.000 0.956 24 K CB -0.195 32.275 32.500 -0.050 0.000 0.746 24 K HN 0.343 nan 8.250 nan 0.000 0.461 25 D N 0.765 121.149 120.400 -0.027 0.000 2.347 25 D HA 0.009 4.649 4.640 0.000 0.000 0.213 25 D C 1.550 177.812 176.300 -0.064 0.000 0.985 25 D CA 0.436 54.432 54.000 -0.007 0.000 0.879 25 D CB 0.242 41.106 40.800 0.106 0.000 0.919 25 D HN 0.302 nan 8.370 nan 0.000 0.526 26 R N -0.285 120.142 120.500 -0.122 0.000 2.140 26 R HA 0.177 4.517 4.340 0.000 0.000 0.213 26 R C 0.930 177.000 176.300 -0.382 0.000 1.059 26 R CA 0.773 56.745 56.100 -0.214 0.000 1.000 26 R CB 0.644 30.860 30.300 -0.139 0.000 0.910 26 R HN 0.081 nan 8.270 nan 0.000 0.455 27 G N 0.208 108.803 108.800 -0.341 0.000 2.441 27 G HA2 -0.149 3.811 3.960 0.000 0.000 0.139 27 G HA3 -0.149 3.811 3.960 0.000 0.000 0.139 27 G C -0.868 173.750 174.900 -0.469 0.000 1.067 27 G CA -0.818 44.056 45.100 -0.376 0.000 0.766 27 G HN 0.159 nan 8.290 nan 0.000 0.484 28 Y N -0.979 119.312 120.300 -0.015 0.000 2.499 28 Y HA 0.647 5.197 4.550 0.000 0.000 0.347 28 Y C 0.288 176.234 175.900 0.077 0.000 0.987 28 Y CA -1.549 56.572 58.100 0.035 0.000 1.044 28 Y CB 1.634 40.092 38.460 -0.002 0.000 1.245 28 Y HN 0.229 nan 8.280 nan 0.000 0.461 29 F N 4.674 124.735 119.950 0.186 0.000 2.543 29 F HA 0.509 5.036 4.527 0.000 0.000 0.375 29 F C -0.697 175.169 175.800 0.110 0.000 1.075 29 F CA -0.296 57.775 58.000 0.118 0.000 1.225 29 F CB -0.094 38.967 39.000 0.102 0.000 1.099 29 F HN 0.272 nan 8.300 nan 0.000 0.561 30 I N 5.851 125.883 120.570 -0.896 0.000 2.675 30 I HA 0.040 4.210 4.170 0.000 0.000 0.284 30 I C -0.392 175.318 176.117 -0.679 0.000 1.285 30 I CA -0.761 60.102 61.300 -0.729 0.000 1.079 30 I CB 1.924 39.751 38.000 -0.289 0.000 1.318 30 I HN 0.677 nan 8.210 nan 0.000 0.439 31 T N 1.025 115.167 114.554 -0.688 0.000 2.908 31 T HA -0.049 4.301 4.350 0.000 0.000 0.325 31 T C 0.761 175.358 174.700 -0.172 0.000 1.092 31 T CA 0.052 61.966 62.100 -0.310 0.000 1.125 31 T CB 1.235 70.028 68.868 -0.124 0.000 1.016 31 T HN 0.648 nan 8.240 nan 0.000 0.550 32 Q N 0.512 120.260 119.800 -0.086 0.000 2.515 32 Q HA -0.010 4.330 4.340 0.000 0.000 0.212 32 Q C 1.713 177.693 176.000 -0.035 0.000 0.970 32 Q CA 1.292 57.064 55.803 -0.053 0.000 0.941 32 Q CB -0.217 28.510 28.738 -0.019 0.000 0.998 32 Q HN 0.910 nan 8.270 nan 0.000 0.518 33 E N -0.210 119.972 120.200 -0.031 0.000 2.024 33 E HA -0.141 4.209 4.350 0.000 0.000 0.190 33 E C 1.593 178.192 176.600 -0.002 0.000 0.974 33 E CA 0.769 57.168 56.400 -0.001 0.000 0.810 33 E CB -0.234 29.475 29.700 0.016 0.000 0.775 33 E HN 0.496 nan 8.360 nan 0.000 0.453 34 E N 1.188 121.369 120.200 -0.031 0.000 2.233 34 E HA -0.220 4.130 4.350 0.000 0.000 0.199 34 E C 1.937 178.501 176.600 -0.060 0.000 1.004 34 E CA 1.074 57.453 56.400 -0.035 0.000 0.819 34 E CB 0.150 29.789 29.700 -0.102 0.000 0.738 34 E HN 0.031 nan 8.360 nan 0.000 0.478 35 V N 0.917 120.776 119.914 -0.092 0.000 2.256 35 V HA -0.177 3.943 4.120 0.000 0.000 0.240 35 V C 1.859 177.922 176.094 -0.052 0.000 1.036 35 V CA 1.935 64.166 62.300 -0.116 0.000 1.008 35 V CB -0.412 31.345 31.823 -0.110 0.000 0.648 35 V HN 0.245 nan 8.190 nan 0.000 0.453 36 E N 0.292 120.484 120.200 -0.013 0.000 2.510 36 E HA -0.105 4.245 4.350 0.000 0.000 0.202 36 E C 0.587 177.262 176.600 0.125 0.000 1.072 36 E CA -0.221 56.197 56.400 0.030 0.000 0.883 36 E CB -0.231 29.486 29.700 0.029 0.000 0.818 36 E HN 0.295 nan 8.360 nan 0.000 0.548 37 L N 2.883 124.196 121.223 0.151 0.000 2.776 37 L HA -0.076 4.264 4.340 0.000 0.000 0.283 37 L C -2.034 175.106 176.870 0.449 0.000 1.194 37 L CA -0.227 54.773 54.840 0.266 0.000 0.947 37 L CB 0.107 42.364 42.059 0.332 0.000 1.255 37 L HN -0.103 nan 8.230 nan 0.000 0.481 38 P HA -0.023 nan 4.420 nan 0.000 0.274 38 P C 0.714 177.953 177.300 -0.102 0.000 1.231 38 P CA -0.606 62.623 63.100 0.215 0.000 0.790 38 P CB 1.049 32.795 31.700 0.076 0.000 0.951 39 L N 2.165 122.881 121.223 -0.845 0.000 1.990 39 L HA -0.212 4.128 4.340 0.000 0.000 0.213 39 L C 2.421 179.038 176.870 -0.421 0.000 1.072 39 L CA 2.053 56.130 54.840 -1.273 0.000 0.755 39 L CB -1.373 39.783 42.059 -1.506 0.000 0.889 39 L HN 0.443 nan 8.230 nan 0.000 0.432 40 E N -0.214 119.819 120.200 -0.278 0.000 2.048 40 E HA -0.288 4.063 4.350 0.000 0.000 0.202 40 E C 1.988 178.551 176.600 -0.062 0.000 1.021 40 E CA 1.982 58.301 56.400 -0.134 0.000 0.825 40 E CB -0.337 29.302 29.700 -0.101 0.000 0.756 40 E HN 0.600 nan 8.360 nan 0.000 0.454 41 D N -0.435 119.951 120.400 -0.023 0.000 2.123 41 D HA -0.175 4.465 4.640 0.000 0.000 0.196 41 D C 1.863 178.200 176.300 0.062 0.000 0.992 41 D CA 0.759 54.773 54.000 0.023 0.000 0.833 41 D CB -0.434 40.406 40.800 0.067 0.000 0.954 41 D HN 0.170 nan 8.370 nan 0.000 0.455 42 F N 2.015 121.942 119.950 -0.039 0.000 2.192 42 F HA -0.203 4.324 4.527 0.000 0.000 0.301 42 F C 2.054 177.857 175.800 0.005 0.000 1.079 42 F CA 1.380 59.398 58.000 0.030 0.000 1.303 42 F CB 0.097 39.078 39.000 -0.031 0.000 1.024 42 F HN -0.155 nan 8.300 nan 0.000 0.494 43 K N -0.061 120.315 120.400 -0.039 0.000 2.062 43 K HA 0.054 4.374 4.320 0.000 0.000 0.205 43 K C 1.942 178.444 176.600 -0.164 0.000 1.051 43 K CA 1.020 57.238 56.287 -0.114 0.000 0.941 43 K CB -0.420 32.051 32.500 -0.048 0.000 0.719 43 K HN 0.238 nan 8.250 nan 0.000 0.440 44 A N 1.148 123.888 122.820 -0.132 0.000 2.261 44 A HA -0.026 4.294 4.320 0.000 0.000 0.208 44 A C 1.660 179.126 177.584 -0.197 0.000 1.223 44 A CA 0.754 52.709 52.037 -0.136 0.000 0.833 44 A CB -0.161 18.782 19.000 -0.094 0.000 0.830 44 A HN 0.199 nan 8.150 nan 0.000 0.483 45 K N -2.416 117.806 120.400 -0.296 0.000 2.493 45 K HA 0.190 4.510 4.320 0.000 0.000 0.201 45 K C 0.317 176.491 176.600 -0.710 0.000 1.355 45 K CA 0.254 56.251 56.287 -0.484 0.000 0.953 45 K CB 0.394 32.564 32.500 -0.550 0.000 1.316 45 K HN 0.371 nan 8.250 nan 0.000 0.522 46 Y N 0.048 120.037 120.300 -0.519 0.000 2.481 46 Y HA 0.286 4.836 4.550 0.000 0.000 0.247 46 Y C 0.641 176.281 175.900 -0.435 0.000 1.151 46 Y CA -0.852 56.911 58.100 -0.562 0.000 1.238 46 Y CB 0.528 38.427 38.460 -0.935 0.000 1.179 46 Y HN -0.010 nan 8.280 nan 0.000 0.524 47 C N 1.021 120.171 119.300 -0.249 0.000 2.478 47 C HA 0.380 4.840 4.460 0.000 0.000 0.379 47 C C 0.376 175.297 174.990 -0.115 0.000 1.470 47 C CA -0.443 58.484 59.018 -0.153 0.000 2.066 47 C CB 0.812 28.476 27.740 -0.126 0.000 2.001 47 C HN 0.515 nan 8.230 nan 0.000 0.550 48 D N -0.980 119.374 120.400 -0.077 0.000 2.585 48 D HA 0.182 4.822 4.640 0.000 0.000 0.254 48 D C 0.624 176.894 176.300 -0.050 0.000 1.067 48 D CA -0.058 53.906 54.000 -0.061 0.000 1.090 48 D CB 0.833 41.608 40.800 -0.042 0.000 1.408 48 D HN 0.507 nan 8.370 nan 0.000 0.554 49 S N -0.673 115.002 115.700 -0.042 0.000 2.462 49 S HA -0.232 4.238 4.470 0.000 0.000 0.243 49 S C 1.572 176.155 174.600 -0.028 0.000 1.003 49 S CA 1.156 59.335 58.200 -0.035 0.000 0.970 49 S CB -0.369 62.814 63.200 -0.028 0.000 0.762 49 S HN 0.480 nan 8.310 nan 0.000 0.510 50 M N 0.657 120.241 119.600 -0.025 0.000 2.491 50 M HA 0.401 4.881 4.480 0.000 0.000 0.259 50 M C 1.253 177.542 176.300 -0.019 0.000 1.163 50 M CA 0.874 56.163 55.300 -0.019 0.000 1.109 50 M CB 0.578 33.170 32.600 -0.013 0.000 1.353 50 M HN 0.502 nan 8.290 nan 0.000 0.500 51 G N 1.161 109.947 108.800 -0.024 0.000 2.145 51 G HA2 -0.141 3.819 3.960 0.000 0.000 0.145 51 G HA3 -0.141 3.819 3.960 0.000 0.000 0.145 51 G C -0.271 174.623 174.900 -0.011 0.000 1.017 51 G CA -0.438 44.650 45.100 -0.021 0.000 0.682 51 G HN 0.404 nan 8.290 nan 0.000 0.504 52 R N 1.112 121.605 120.500 -0.012 0.000 2.437 52 R HA 0.475 4.815 4.340 0.000 0.000 0.310 52 R C -2.495 173.800 176.300 -0.009 0.000 0.955 52 R CA -1.994 54.105 56.100 -0.001 0.000 0.851 52 R CB 2.216 32.517 30.300 0.002 0.000 1.161 52 R HN 0.108 nan 8.270 nan 0.000 0.446 53 P HA -0.138 nan 4.420 nan 0.000 0.260 53 P C -0.725 176.565 177.300 -0.018 0.000 1.172 53 P CA 0.261 63.356 63.100 -0.007 0.000 0.760 53 P CB 0.762 32.491 31.700 0.048 0.000 0.773 54 Q N 3.620 123.395 119.800 -0.042 0.000 3.135 54 Q HA 0.135 4.475 4.340 0.000 0.000 0.344 54 Q C 1.576 177.568 176.000 -0.014 0.000 1.321 54 Q CA -0.364 55.428 55.803 -0.020 0.000 1.050 54 Q CB 0.119 28.840 28.738 -0.029 0.000 1.498 54 Q HN 0.481 nan 8.270 nan 0.000 0.503 55 R N 0.532 121.022 120.500 -0.016 0.000 2.190 55 R HA -0.238 4.102 4.340 0.000 0.000 0.255 55 R C 1.568 177.885 176.300 0.028 0.000 1.143 55 R CA 1.657 57.743 56.100 -0.023 0.000 0.965 55 R CB 0.017 30.348 30.300 0.052 0.000 0.889 55 R HN 0.297 nan 8.270 nan 0.000 0.448 56 K N 0.072 120.517 120.400 0.075 0.000 2.280 56 K HA -0.094 4.226 4.320 0.000 0.000 0.202 56 K C 1.793 178.474 176.600 0.135 0.000 1.047 56 K CA 0.784 57.147 56.287 0.126 0.000 0.942 56 K CB -0.063 32.510 32.500 0.122 0.000 0.739 56 K HN 0.270 nan 8.250 nan 0.000 0.457 57 M N 0.496 120.152 119.600 0.095 0.000 2.633 57 M HA 0.044 4.524 4.480 0.000 0.000 0.226 57 M C 1.104 177.534 176.300 0.217 0.000 1.137 57 M CA 0.515 55.882 55.300 0.112 0.000 1.020 57 M CB 0.132 32.750 32.600 0.030 0.000 1.675 57 M HN 0.132 nan 8.290 nan 0.000 0.500 58 M N -1.524 118.160 119.600 0.141 0.000 2.691 58 M HA 0.124 4.604 4.480 0.000 0.000 0.261 58 M C 0.711 177.134 176.300 0.206 0.000 1.227 58 M CA 0.037 55.352 55.300 0.026 0.000 1.197 58 M CB 0.138 32.290 32.600 -0.747 0.000 1.294 58 M HN -0.051 nan 8.290 nan 0.000 0.508 59 S N 2.952 118.770 115.700 0.196 0.000 3.074 59 S HA 0.007 4.477 4.470 0.000 0.000 0.359 59 S C -0.377 174.132 174.600 -0.152 0.000 1.207 59 S CA 0.354 58.556 58.200 0.005 0.000 1.061 59 S CB -0.888 62.369 63.200 0.096 0.000 0.769 59 S HN 0.327 nan 8.310 nan 0.000 0.512 60 F N 0.488 120.102 119.950 -0.560 0.000 2.664 60 F HA 0.717 5.244 4.527 0.000 0.000 0.329 60 F C -0.572 175.053 175.800 -0.292 0.000 1.090 60 F CA -1.545 56.310 58.000 -0.242 0.000 0.978 60 F CB 1.469 40.494 39.000 0.042 0.000 1.378 60 F HN 0.404 nan 8.300 nan 0.000 0.495 61 Q N 1.750 121.646 119.800 0.160 0.000 2.312 61 Q HA 0.783 5.123 4.340 0.000 0.000 0.263 61 Q C -1.839 174.204 176.000 0.072 0.000 0.995 61 Q CA -1.014 54.851 55.803 0.104 0.000 0.853 61 Q CB 2.043 31.059 28.738 0.464 0.000 1.300 61 Q HN 1.113 nan 8.270 nan 0.000 0.448 62 A N 4.036 126.747 122.820 -0.182 0.000 2.371 62 A HA 0.655 4.975 4.320 0.000 0.000 0.311 62 A C -1.311 176.201 177.584 -0.120 0.000 1.068 62 A CA -0.857 51.143 52.037 -0.063 0.000 0.744 62 A CB 1.411 20.314 19.000 -0.162 0.000 1.239 62 A HN 0.863 nan 8.150 nan 0.000 0.435 63 N N 1.551 120.334 118.700 0.138 0.000 2.314 63 N HA 0.479 5.219 4.740 0.000 0.000 0.304 63 N C -3.040 172.733 175.510 0.438 0.000 1.073 63 N CA -1.445 51.751 53.050 0.243 0.000 0.822 63 N CB 1.911 40.518 38.487 0.200 0.000 1.280 63 N HN 0.260 nan 8.380 nan 0.000 0.489 64 P HA -0.064 nan 4.420 nan 0.000 0.260 64 P C 0.410 177.820 177.300 0.183 0.000 1.172 64 P CA 0.324 63.567 63.100 0.239 0.000 0.760 64 P CB 0.108 31.886 31.700 0.131 0.000 0.773 65 T N -0.046 114.601 114.554 0.155 0.000 2.734 65 T HA 0.017 4.367 4.350 0.000 0.000 0.314 65 T C 1.122 175.878 174.700 0.095 0.000 1.057 65 T CA -0.035 62.162 62.100 0.162 0.000 1.047 65 T CB 0.453 69.423 68.868 0.170 0.000 0.991 65 T HN 0.393 nan 8.240 nan 0.000 0.540 66 E N -0.161 120.079 120.200 0.066 0.000 2.158 66 E HA -0.095 4.255 4.350 0.000 0.000 0.191 66 E C 2.113 178.748 176.600 0.058 0.000 0.982 66 E CA 0.845 57.276 56.400 0.051 0.000 0.823 66 E CB -0.034 29.681 29.700 0.025 0.000 0.766 66 E HN 0.901 nan 8.360 nan 0.000 0.468 67 E N 0.626 120.865 120.200 0.064 0.000 2.110 67 E HA -0.169 4.181 4.350 0.000 0.000 0.193 67 E C 1.883 178.540 176.600 0.094 0.000 0.988 67 E CA 1.238 57.679 56.400 0.068 0.000 0.804 67 E CB 0.146 29.888 29.700 0.070 0.000 0.745 67 E HN 0.001 nan 8.360 nan 0.000 0.458 68 S N 0.405 116.165 115.700 0.100 0.000 2.368 68 S HA -0.088 4.382 4.470 0.000 0.000 0.224 68 S C 1.909 176.642 174.600 0.222 0.000 1.029 68 S CA 0.914 59.207 58.200 0.155 0.000 0.988 68 S CB -0.164 63.033 63.200 -0.004 0.000 0.838 68 S HN 0.319 nan 8.310 nan 0.000 0.462 69 I N 2.136 122.782 120.570 0.126 0.000 2.361 69 I HA -0.193 3.977 4.170 0.000 0.000 0.251 69 I C 2.699 178.866 176.117 0.083 0.000 1.133 69 I CA 1.312 62.681 61.300 0.115 0.000 1.413 69 I CB -0.592 37.456 38.000 0.080 0.000 1.073 69 I HN 0.401 nan 8.210 nan 0.000 0.424 70 S N 0.701 116.437 115.700 0.060 0.000 2.383 70 S HA -0.241 4.229 4.470 0.000 0.000 0.229 70 S C 2.031 176.604 174.600 -0.045 0.000 1.030 70 S CA 1.264 59.471 58.200 0.013 0.000 1.002 70 S CB -0.210 62.998 63.200 0.013 0.000 0.829 70 S HN 0.429 nan 8.310 nan 0.000 0.467 71 K N -0.546 119.815 120.400 -0.065 0.000 2.202 71 K HA 0.235 4.555 4.320 0.000 0.000 0.201 71 K C -0.619 175.591 176.600 -0.650 0.000 1.051 71 K CA 0.472 56.531 56.287 -0.380 0.000 0.977 71 K CB 0.221 32.437 32.500 -0.474 0.000 0.792 71 K HN 0.469 nan 8.250 nan 0.000 0.469 72 F N 0.224 120.165 119.950 -0.015 0.000 2.660 72 F HA 0.316 4.843 4.527 0.000 0.000 0.352 72 F C -2.252 173.543 175.800 -0.009 0.000 1.257 72 F CA -2.509 55.482 58.000 -0.015 0.000 1.200 72 F CB 1.301 40.281 39.000 -0.032 0.000 1.473 72 F HN -0.136 nan 8.300 nan 0.000 0.561 73 P HA -0.179 nan 4.420 nan 0.000 0.214 73 P C 1.148 178.501 177.300 0.088 0.000 1.163 73 P CA 1.591 64.738 63.100 0.078 0.000 0.889 73 P CB 0.327 32.049 31.700 0.037 0.000 0.790 74 D N -1.319 119.134 120.400 0.088 0.000 2.378 74 D HA -0.063 4.577 4.640 0.000 0.000 0.222 74 D C 0.999 177.355 176.300 0.093 0.000 0.980 74 D CA 0.412 54.461 54.000 0.081 0.000 0.907 74 D CB -0.430 40.412 40.800 0.070 0.000 0.899 74 D HN 0.257 nan 8.370 nan 0.000 0.527 75 M N 1.022 120.687 119.600 0.109 0.000 2.246 75 M HA 0.267 4.747 4.480 0.000 0.000 0.350 75 M C 0.465 176.835 176.300 0.118 0.000 1.406 75 M CA 0.227 55.582 55.300 0.092 0.000 1.089 75 M CB 0.749 33.368 32.600 0.032 0.000 1.782 75 M HN -0.071 nan 8.290 nan 0.000 0.457 76 G N 2.832 111.717 108.800 0.143 0.000 3.119 76 G HA2 0.494 4.454 3.960 0.000 0.000 0.206 76 G HA3 0.494 4.454 3.960 0.000 0.000 0.206 76 G C -1.087 173.923 174.900 0.184 0.000 1.313 76 G CA -0.724 44.469 45.100 0.156 0.000 1.010 76 G HN 0.724 nan 8.290 nan 0.000 0.578 77 S N -0.868 114.917 115.700 0.141 0.000 2.573 77 S HA 0.351 4.821 4.470 0.000 0.000 0.277 77 S C -0.247 174.217 174.600 -0.227 0.000 1.346 77 S CA 0.006 58.225 58.200 0.031 0.000 1.034 77 S CB 0.836 64.197 63.200 0.267 0.000 0.879 77 S HN 0.603 nan 8.310 nan 0.000 0.528 78 L N 2.489 123.383 121.223 -0.549 0.000 2.431 78 L HA 0.592 4.932 4.340 0.000 0.000 0.266 78 L C -1.749 174.671 176.870 -0.750 0.000 0.978 78 L CA -0.558 53.892 54.840 -0.650 0.000 0.822 78 L CB 1.497 43.075 42.059 -0.802 0.000 1.310 78 L HN 0.836 nan 8.230 nan 0.000 0.409 79 W N 6.731 127.547 121.300 -0.806 0.000 2.538 79 W HA 0.626 5.286 4.660 0.000 0.000 0.322 79 W C -1.980 174.392 176.519 -0.244 0.000 1.028 79 W CA -0.664 56.353 57.345 -0.547 0.000 1.228 79 W CB 1.884 31.165 29.460 -0.298 0.000 1.356 79 W HN 0.259 nan 8.180 nan 0.000 0.452 80 V N 5.170 124.478 119.914 -1.009 0.000 2.394 80 V HA 0.288 4.408 4.120 0.000 0.000 0.282 80 V C -0.341 175.287 176.094 -0.777 0.000 1.031 80 V CA -0.496 61.346 62.300 -0.764 0.000 0.881 80 V CB 1.470 32.843 31.823 -0.750 0.000 0.982 80 V HN 0.576 nan 8.190 nan 0.000 0.451 81 E N 3.767 123.733 120.200 -0.390 0.000 2.224 81 E HA 0.595 4.945 4.350 0.000 0.000 0.265 81 E C -1.799 174.633 176.600 -0.279 0.000 0.878 81 E CA -0.605 55.707 56.400 -0.147 0.000 0.759 81 E CB 1.427 31.244 29.700 0.195 0.000 1.164 81 E HN 0.460 nan 8.360 nan 0.000 0.414 82 F N 2.839 122.679 119.950 -0.182 0.000 2.421 82 F HA 0.397 4.924 4.527 0.000 0.000 0.337 82 F C 0.162 175.843 175.800 -0.199 0.000 1.105 82 F CA -0.949 56.921 58.000 -0.217 0.000 1.049 82 F CB 1.360 40.297 39.000 -0.105 0.000 1.139 82 F HN 0.413 nan 8.300 nan 0.000 0.479 83 C N 3.588 122.797 119.300 -0.152 0.000 2.350 83 C HA 0.317 4.777 4.460 0.000 0.000 0.348 83 C C 1.392 176.397 174.990 0.024 0.000 1.260 83 C CA -0.472 58.506 59.018 -0.067 0.000 1.966 83 C CB 0.094 27.733 27.740 -0.167 0.000 2.380 83 C HN 0.856 nan 8.230 nan 0.000 0.535 84 D N 1.613 122.051 120.400 0.064 0.000 2.323 84 D HA 0.016 4.656 4.640 0.000 0.000 0.209 84 D C 0.300 176.633 176.300 0.055 0.000 0.973 84 D CA 0.861 54.896 54.000 0.059 0.000 0.874 84 D CB 0.262 41.099 40.800 0.063 0.000 0.930 84 D HN 0.723 nan 8.370 nan 0.000 0.521 85 E N 0.993 121.232 120.200 0.065 0.000 1.996 85 E HA 0.110 4.460 4.350 0.000 0.000 0.280 85 E C -1.714 174.923 176.600 0.063 0.000 1.092 85 E CA -1.562 54.879 56.400 0.068 0.000 0.862 85 E CB 1.352 31.105 29.700 0.089 0.000 1.066 85 E HN -0.033 nan 8.360 nan 0.000 0.396 86 P HA -0.238 nan 4.420 nan 0.000 0.219 86 P C 0.188 177.531 177.300 0.072 0.000 1.149 86 P CA 1.310 64.443 63.100 0.054 0.000 0.835 86 P CB 0.258 31.984 31.700 0.045 0.000 0.778 87 S N -0.843 114.901 115.700 0.073 0.000 2.383 87 S HA 0.239 4.709 4.470 0.000 0.000 0.196 87 S C -0.568 174.081 174.600 0.083 0.000 1.364 87 S CA -0.758 57.488 58.200 0.077 0.000 1.212 87 S CB -0.211 63.024 63.200 0.057 0.000 1.171 87 S HN -0.273 nan 8.310 nan 0.000 0.456 88 V N 4.402 124.384 119.914 0.112 0.000 2.621 88 V HA 0.144 4.264 4.120 0.000 0.000 0.300 88 V C 1.513 177.665 176.094 0.097 0.000 1.031 88 V CA 1.073 63.468 62.300 0.158 0.000 1.210 88 V CB -0.570 31.428 31.823 0.292 0.000 0.864 88 V HN 0.796 nan 8.190 nan 0.000 0.477 89 G N 3.033 111.886 108.800 0.089 0.000 2.502 89 G HA2 0.399 4.359 3.960 0.000 0.000 0.305 89 G HA3 0.399 4.359 3.960 0.000 0.000 0.305 89 G C 0.906 175.833 174.900 0.045 0.000 1.190 89 G CA -0.049 45.084 45.100 0.056 0.000 0.933 89 G HN 0.600 nan 8.290 nan 0.000 0.503 90 V N 0.200 120.131 119.914 0.027 0.000 2.469 90 V HA -0.109 4.011 4.120 0.000 0.000 0.251 90 V C 2.527 178.634 176.094 0.022 0.000 1.064 90 V CA 2.230 64.540 62.300 0.017 0.000 1.066 90 V CB -0.432 31.397 31.823 0.011 0.000 0.667 90 V HN 0.746 nan 8.190 nan 0.000 0.461 91 K N -0.832 119.586 120.400 0.030 0.000 2.228 91 K HA -0.062 4.258 4.320 0.000 0.000 0.202 91 K C 2.009 178.637 176.600 0.048 0.000 1.051 91 K CA 1.560 57.867 56.287 0.033 0.000 0.960 91 K CB -0.163 32.357 32.500 0.033 0.000 0.743 91 K HN 0.547 nan 8.250 nan 0.000 0.458 92 T N 1.229 115.820 114.554 0.062 0.000 2.857 92 T HA -0.123 4.227 4.350 0.000 0.000 0.266 92 T C 1.683 176.426 174.700 0.072 0.000 1.048 92 T CA 0.875 63.031 62.100 0.093 0.000 1.139 92 T CB -0.082 68.867 68.868 0.135 0.000 0.874 92 T HN 0.074 nan 8.240 nan 0.000 0.455 93 M N 1.591 121.202 119.600 0.018 0.000 2.108 93 M HA -0.028 4.452 4.480 0.000 0.000 0.261 93 M C 1.981 178.297 176.300 0.026 0.000 1.066 93 M CA 1.584 56.855 55.300 -0.048 0.000 1.107 93 M CB -0.356 32.214 32.600 -0.050 0.000 1.356 93 M HN -0.075 nan 8.290 nan 0.000 0.406 94 K N -0.716 119.699 120.400 0.026 0.000 2.057 94 K HA -0.082 4.238 4.320 0.000 0.000 0.207 94 K C 1.715 178.340 176.600 0.040 0.000 1.049 94 K CA 2.208 58.507 56.287 0.020 0.000 0.931 94 K CB -0.920 31.588 32.500 0.013 0.000 0.714 94 K HN 0.463 nan 8.250 nan 0.000 0.440 95 T N 0.593 115.192 114.554 0.075 0.000 2.699 95 T HA -0.168 4.182 4.350 0.000 0.000 0.268 95 T C 1.476 176.271 174.700 0.159 0.000 1.036 95 T CA 1.603 63.764 62.100 0.101 0.000 1.147 95 T CB -0.469 68.472 68.868 0.122 0.000 0.862 95 T HN 0.276 nan 8.240 nan 0.000 0.446 96 F N 1.870 121.825 119.950 0.008 0.000 2.098 96 F HA -0.032 4.495 4.527 0.000 0.000 0.294 96 F C 2.255 178.072 175.800 0.028 0.000 1.107 96 F CA 0.481 58.502 58.000 0.036 0.000 1.234 96 F CB -0.787 38.113 39.000 -0.166 0.000 1.002 96 F HN -0.085 nan 8.300 nan 0.000 0.472 97 V N 0.993 120.819 119.914 -0.146 0.000 2.469 97 V HA -0.323 3.797 4.120 0.000 0.000 0.251 97 V C 2.529 178.509 176.094 -0.189 0.000 1.064 97 V CA 2.023 64.181 62.300 -0.236 0.000 1.066 97 V CB -0.696 31.066 31.823 -0.102 0.000 0.667 97 V HN 0.400 nan 8.190 nan 0.000 0.461 98 I N -0.602 119.907 120.570 -0.102 0.000 2.162 98 I HA -0.229 3.941 4.170 0.000 0.000 0.238 98 I C 2.562 178.599 176.117 -0.134 0.000 1.076 98 I CA 1.847 63.091 61.300 -0.093 0.000 1.353 98 I CB -0.546 37.431 38.000 -0.038 0.000 1.063 98 I HN 0.370 nan 8.210 nan 0.000 0.408 99 H N 1.360 120.313 119.070 -0.195 0.000 2.394 99 H HA -0.211 4.345 4.556 0.000 0.000 0.297 99 H C 1.999 177.091 175.328 -0.394 0.000 1.113 99 H CA 2.009 57.887 56.048 -0.283 0.000 1.277 99 H CB -0.184 29.426 29.762 -0.253 0.000 1.370 99 H HN 0.284 nan 8.280 nan 0.000 0.506 100 I N -0.194 120.137 120.570 -0.399 0.000 2.133 100 I HA -0.280 3.890 4.170 0.000 0.000 0.238 100 I C 2.701 178.608 176.117 -0.349 0.000 1.074 100 I CA 1.685 62.779 61.300 -0.343 0.000 1.342 100 I CB -0.534 37.279 38.000 -0.312 0.000 1.053 100 I HN 0.390 nan 8.210 nan 0.000 0.404 101 Q N 1.141 120.785 119.800 -0.261 0.000 2.045 101 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 101 Q C 2.027 177.878 176.000 -0.248 0.000 0.991 101 Q CA 2.067 57.748 55.803 -0.203 0.000 0.851 101 Q CB -0.011 28.638 28.738 -0.147 0.000 0.911 101 Q HN 0.489 nan 8.270 nan 0.000 0.418 102 E N 0.193 120.224 120.200 -0.282 0.000 2.007 102 E HA -0.197 4.153 4.350 0.000 0.000 0.203 102 E C 1.902 178.272 176.600 -0.383 0.000 1.020 102 E CA 1.195 57.426 56.400 -0.281 0.000 0.845 102 E CB -0.077 29.474 29.700 -0.249 0.000 0.779 102 E HN 0.165 nan 8.360 nan 0.000 0.466 103 K N 0.866 120.892 120.400 -0.623 0.000 2.520 103 K HA -0.135 4.185 4.320 0.000 0.000 0.197 103 K C -0.007 176.181 176.600 -0.687 0.000 1.044 103 K CA 0.317 56.135 56.287 -0.782 0.000 0.938 103 K CB -1.055 30.602 32.500 -1.404 0.000 0.767 103 K HN 0.368 nan 8.250 nan 0.000 0.481 104 N N -0.044 118.356 118.700 -0.500 0.000 2.568 104 N HA -0.208 4.532 4.740 0.000 0.000 0.277 104 N C -1.167 174.253 175.510 -0.149 0.000 1.200 104 N CA -0.074 52.820 53.050 -0.260 0.000 0.702 104 N CB -0.934 37.459 38.487 -0.157 0.000 0.889 104 N HN 0.085 nan 8.380 nan 0.000 0.546 105 F N 0.563 120.429 119.950 -0.141 0.000 2.440 105 F HA 0.196 4.723 4.527 0.000 0.000 0.328 105 F C 1.630 177.395 175.800 -0.059 0.000 1.070 105 F CA -0.703 57.237 58.000 -0.100 0.000 1.011 105 F CB 1.583 40.505 39.000 -0.129 0.000 1.226 105 F HN 0.348 nan 8.300 nan 0.000 0.491 106 Q N 0.177 120.088 119.800 0.184 0.000 2.304 106 Q HA 0.113 4.453 4.340 0.000 0.000 0.204 106 Q C -0.423 175.614 176.000 0.061 0.000 0.936 106 Q CA 0.858 56.719 55.803 0.097 0.000 0.878 106 Q CB 0.705 29.500 28.738 0.096 0.000 0.983 106 Q HN 0.656 nan 8.270 nan 0.000 0.516 107 T N -0.114 114.452 114.554 0.019 0.000 2.881 107 T HA 0.629 4.979 4.350 0.000 0.000 0.290 107 T C -0.844 173.835 174.700 -0.034 0.000 1.000 107 T CA -0.499 61.599 62.100 -0.003 0.000 0.978 107 T CB 1.667 70.529 68.868 -0.011 0.000 0.997 107 T HN 0.264 nan 8.240 nan 0.000 0.443 108 G N 2.533 111.364 108.800 0.052 0.000 2.675 108 G HA2 0.636 4.596 3.960 0.000 0.000 0.297 108 G HA3 0.636 4.596 3.960 0.000 0.000 0.297 108 G C -0.631 174.448 174.900 0.299 0.000 1.399 108 G CA -0.569 44.642 45.100 0.184 0.000 0.981 108 G HN 0.760 nan 8.290 nan 0.000 0.519 109 I N 2.229 122.894 120.570 0.158 0.000 2.325 109 I HA 0.285 4.455 4.170 0.000 0.000 0.291 109 I C -0.818 175.372 176.117 0.121 0.000 1.019 109 I CA -0.595 60.737 61.300 0.052 0.000 1.302 109 I CB 1.415 39.257 38.000 -0.263 0.000 1.401 109 I HN 0.313 nan 8.210 nan 0.000 0.485 110 F N 7.453 127.375 119.950 -0.047 0.000 2.361 110 F HA 0.383 4.910 4.527 0.000 0.000 0.364 110 F C -0.170 175.557 175.800 -0.123 0.000 1.117 110 F CA -0.804 57.040 58.000 -0.259 0.000 1.071 110 F CB 1.140 39.953 39.000 -0.312 0.000 1.188 110 F HN 0.037 nan 8.300 nan 0.000 0.464 111 V N 8.511 128.042 119.914 -0.637 0.000 2.258 111 V HA 0.094 4.214 4.120 0.000 0.000 0.258 111 V C -0.141 175.614 176.094 -0.564 0.000 1.121 111 V CA -0.637 61.314 62.300 -0.583 0.000 0.942 111 V CB -1.392 29.870 31.823 -0.935 0.000 1.170 111 V HN 0.609 nan 8.190 nan 0.000 0.487 112 Y N 2.134 122.142 120.300 -0.487 0.000 2.281 112 Y HA 0.404 4.954 4.550 0.000 0.000 0.337 112 Y C 1.247 177.040 175.900 -0.177 0.000 1.304 112 Y CA -0.605 57.281 58.100 -0.358 0.000 1.465 112 Y CB 0.720 39.071 38.460 -0.181 0.000 1.350 112 Y HN 0.378 nan 8.280 nan 0.000 0.575 113 Q N 0.173 119.970 119.800 -0.006 0.000 2.287 113 Q HA 0.087 4.427 4.340 0.000 0.000 0.201 113 Q C 0.875 176.873 176.000 -0.004 0.000 0.946 113 Q CA 1.018 56.790 55.803 -0.051 0.000 0.868 113 Q CB 0.251 28.991 28.738 0.004 0.000 0.967 113 Q HN 0.873 nan 8.270 nan 0.000 0.516 114 N N 0.184 118.976 118.700 0.154 0.000 2.672 114 N HA 0.031 4.771 4.740 0.000 0.000 0.229 114 N C -0.243 175.451 175.510 0.307 0.000 1.043 114 N CA 0.203 53.351 53.050 0.162 0.000 0.932 114 N CB 0.784 39.328 38.487 0.096 0.000 1.500 114 N HN 0.120 nan 8.380 nan 0.000 0.445 115 N N 0.590 119.462 118.700 0.287 0.000 2.935 115 N HA 0.194 4.934 4.740 0.000 0.000 0.248 115 N C -1.954 173.494 175.510 -0.104 0.000 1.276 115 N CA -0.432 52.672 53.050 0.090 0.000 0.906 115 N CB 1.290 39.813 38.487 0.061 0.000 1.564 115 N HN -0.095 nan 8.380 nan 0.000 0.500 116 I N 0.852 121.240 120.570 -0.304 0.000 2.498 116 I HA 0.233 4.403 4.170 0.000 0.000 0.301 116 I C 0.461 176.519 176.117 -0.099 0.000 0.984 116 I CA -0.697 60.476 61.300 -0.212 0.000 1.204 116 I CB 1.731 39.545 38.000 -0.310 0.000 1.362 116 I HN 0.436 nan 8.210 nan 0.000 0.471 117 T N 6.970 121.497 114.554 -0.045 0.000 2.784 117 T HA 0.051 4.401 4.350 0.000 0.000 0.291 117 T C -1.777 172.905 174.700 -0.030 0.000 0.942 117 T CA -0.654 61.432 62.100 -0.023 0.000 1.161 117 T CB 0.450 69.317 68.868 -0.003 0.000 0.885 117 T HN 0.412 nan 8.240 nan 0.000 0.534 118 P HA -0.068 nan 4.420 nan 0.000 0.224 118 P C 1.135 178.426 177.300 -0.015 0.000 1.142 118 P CA 0.813 63.900 63.100 -0.023 0.000 0.778 118 P CB 0.210 31.900 31.700 -0.016 0.000 0.764 119 S N -0.887 114.806 115.700 -0.011 0.000 2.412 119 S HA 0.070 4.540 4.470 0.000 0.000 0.223 119 S C 1.998 176.593 174.600 -0.008 0.000 1.048 119 S CA 0.722 58.918 58.200 -0.007 0.000 0.954 119 S CB -0.736 62.463 63.200 -0.002 0.000 0.840 119 S HN 0.127 nan 8.310 nan 0.000 0.503 120 A N 1.577 124.391 122.820 -0.009 0.000 2.070 120 A HA -0.007 4.313 4.320 0.000 0.000 0.220 120 A C 1.946 179.521 177.584 -0.015 0.000 1.159 120 A CA 1.088 53.118 52.037 -0.011 0.000 0.656 120 A CB -0.479 18.516 19.000 -0.010 0.000 0.800 120 A HN 0.350 nan 8.150 nan 0.000 0.453 121 M N -0.590 118.998 119.600 -0.019 0.000 2.394 121 M HA -0.006 4.474 4.480 0.000 0.000 0.264 121 M C 1.317 177.614 176.300 -0.005 0.000 1.073 121 M CA 1.135 56.425 55.300 -0.017 0.000 1.111 121 M CB -0.692 31.891 32.600 -0.029 0.000 1.401 121 M HN 0.358 nan 8.290 nan 0.000 0.448 122 K N 0.426 120.823 120.400 -0.006 0.000 2.487 122 K HA 0.141 4.461 4.320 0.000 0.000 0.192 122 K C 0.775 177.374 176.600 -0.001 0.000 1.027 122 K CA 0.231 56.517 56.287 -0.002 0.000 1.054 122 K CB 0.130 32.628 32.500 -0.003 0.000 0.824 122 K HN 0.329 nan 8.250 nan 0.000 0.510 123 L N 0.715 121.937 121.223 -0.002 0.000 3.034 123 L HA 0.119 4.459 4.340 0.000 0.000 0.245 123 L C 1.010 177.881 176.870 0.002 0.000 1.295 123 L CA -0.266 54.572 54.840 -0.004 0.000 1.068 123 L CB 0.323 42.378 42.059 -0.007 0.000 1.426 123 L HN -0.113 nan 8.230 nan 0.000 0.531 124 V N 0.458 120.378 119.914 0.011 0.000 2.521 124 V HA 0.045 4.165 4.120 0.000 0.000 0.239 124 V C -0.581 175.523 176.094 0.017 0.000 1.053 124 V CA 0.806 63.120 62.300 0.025 0.000 1.073 124 V CB -0.759 31.088 31.823 0.040 0.000 0.746 124 V HN 0.387 nan 8.190 nan 0.000 0.476 125 P HA 0.025 nan 4.420 nan 0.000 0.253 125 P C 1.187 178.487 177.300 0.000 0.000 1.260 125 P CA 0.810 63.916 63.100 0.010 0.000 0.800 125 P CB -0.109 31.598 31.700 0.012 0.000 1.162 126 S N 0.559 116.256 115.700 -0.006 0.000 2.641 126 S HA -0.034 4.436 4.470 0.000 0.000 0.239 126 S C 1.163 175.750 174.600 -0.021 0.000 0.972 126 S CA 0.081 58.273 58.200 -0.013 0.000 0.954 126 S CB -1.356 61.835 63.200 -0.016 0.000 0.767 126 S HN 0.457 nan 8.310 nan 0.000 0.539 127 I N -2.185 118.372 120.570 -0.021 0.000 2.878 127 I HA 0.423 4.593 4.170 0.000 0.000 0.286 127 I C -3.116 172.990 176.117 -0.018 0.000 1.593 127 I CA -2.172 59.111 61.300 -0.029 0.000 0.806 127 I CB 1.149 39.119 38.000 -0.050 0.000 1.811 127 I HN -0.168 nan 8.210 nan 0.000 0.593 128 P HA 0.274 nan 4.420 nan 0.000 0.272 128 P C -1.750 175.547 177.300 -0.003 0.000 1.230 128 P CA -0.613 62.486 63.100 -0.001 0.000 0.788 128 P CB 0.407 32.108 31.700 0.002 0.000 0.949 129 P HA 0.124 nan 4.420 nan 0.000 0.255 129 P C 0.496 177.807 177.300 0.019 0.000 1.248 129 P CA 0.102 63.210 63.100 0.013 0.000 0.807 129 P CB 0.073 31.783 31.700 0.017 0.000 1.150 130 A N 1.231 124.059 122.820 0.014 0.000 2.547 130 A HA 0.343 4.663 4.320 0.000 0.000 0.233 130 A C 0.624 178.222 177.584 0.023 0.000 1.067 130 A CA 0.582 52.632 52.037 0.021 0.000 0.763 130 A CB -0.355 18.651 19.000 0.010 0.000 1.007 130 A HN 0.361 nan 8.150 nan 0.000 0.506 131 T N -0.404 114.171 114.554 0.035 0.000 2.863 131 T HA 0.694 5.044 4.350 0.000 0.000 0.285 131 T C -0.413 174.324 174.700 0.061 0.000 1.009 131 T CA -0.472 61.656 62.100 0.046 0.000 0.989 131 T CB 0.898 69.798 68.868 0.054 0.000 1.004 131 T HN 0.425 nan 8.240 nan 0.000 0.455 132 I N 1.964 122.584 120.570 0.082 0.000 2.404 132 I HA 0.437 4.607 4.170 0.000 0.000 0.293 132 I C 0.077 176.302 176.117 0.181 0.000 0.992 132 I CA -0.799 60.585 61.300 0.140 0.000 1.149 132 I CB 1.804 39.887 38.000 0.140 0.000 1.315 132 I HN 0.661 nan 8.210 nan 0.000 0.446 133 E N 4.101 124.443 120.200 0.237 0.000 2.222 133 E HA 0.441 4.791 4.350 0.000 0.000 0.267 133 E C -0.961 175.881 176.600 0.402 0.000 0.884 133 E CA -0.765 55.813 56.400 0.297 0.000 0.764 133 E CB 2.426 32.275 29.700 0.249 0.000 1.169 133 E HN 0.607 nan 8.360 nan 0.000 0.413 134 T N -0.356 114.466 114.554 0.446 0.000 2.792 134 T HA 0.632 4.982 4.350 0.000 0.000 0.280 134 T C -0.719 174.302 174.700 0.534 0.000 0.990 134 T CA -0.682 61.703 62.100 0.476 0.000 0.960 134 T CB 0.314 69.364 68.868 0.303 0.000 0.939 134 T HN 0.170 nan 8.240 nan 0.000 0.439 135 F N 2.450 122.487 119.950 0.144 0.000 2.536 135 F HA 0.424 4.951 4.527 0.000 0.000 0.322 135 F C 0.269 175.834 175.800 -0.392 0.000 1.144 135 F CA -1.526 56.444 58.000 -0.049 0.000 0.924 135 F CB 1.876 40.802 39.000 -0.123 0.000 1.181 135 F HN 0.603 nan 8.300 nan 0.000 0.438 136 N N 3.847 122.236 118.700 -0.519 0.000 2.431 136 N HA 0.002 4.742 4.740 0.000 0.000 0.265 136 N C 1.096 176.342 175.510 -0.441 0.000 1.184 136 N CA 0.478 52.943 53.050 -0.976 0.000 0.943 136 N CB 0.638 38.732 38.487 -0.655 0.000 1.080 136 N HN 0.779 nan 8.380 nan 0.000 0.477 137 E N 2.940 122.900 120.200 -0.400 0.000 2.172 137 E HA -0.331 4.019 4.350 0.000 0.000 0.213 137 E C 1.474 178.004 176.600 -0.117 0.000 1.051 137 E CA 2.240 58.529 56.400 -0.184 0.000 0.860 137 E CB -0.180 29.447 29.700 -0.123 0.000 0.755 137 E HN 0.791 nan 8.360 nan 0.000 0.462 138 A N 1.176 123.917 122.820 -0.132 0.000 1.948 138 A HA -0.158 4.162 4.320 0.000 0.000 0.220 138 A C 2.354 179.898 177.584 -0.067 0.000 1.177 138 A CA 1.860 53.847 52.037 -0.083 0.000 0.636 138 A CB -0.576 18.377 19.000 -0.079 0.000 0.815 138 A HN 0.335 nan 8.150 nan 0.000 0.449 139 A N -1.271 121.499 122.820 -0.083 0.000 2.172 139 A HA 0.210 4.530 4.320 0.000 0.000 0.216 139 A C 1.745 179.336 177.584 0.012 0.000 1.154 139 A CA 1.240 53.248 52.037 -0.048 0.000 0.701 139 A CB -0.342 18.607 19.000 -0.085 0.000 0.789 139 A HN 0.460 nan 8.150 nan 0.000 0.465 140 L N -1.510 119.719 121.223 0.010 0.000 2.693 140 L HA 0.105 4.445 4.340 0.000 0.000 0.235 140 L C 1.784 178.651 176.870 -0.005 0.000 1.127 140 L CA -0.001 54.861 54.840 0.036 0.000 0.914 140 L CB 0.480 42.564 42.059 0.042 0.000 1.193 140 L HN 0.096 nan 8.230 nan 0.000 0.502 141 V N -0.516 119.382 119.914 -0.027 0.000 2.568 141 V HA -0.147 3.973 4.120 0.000 0.000 0.253 141 V C 0.832 176.890 176.094 -0.059 0.000 1.072 141 V CA 0.984 63.254 62.300 -0.051 0.000 1.084 141 V CB -0.322 31.476 31.823 -0.043 0.000 0.676 141 V HN 0.140 nan 8.190 nan 0.000 0.469 142 V N 0.252 120.149 119.914 -0.028 0.000 2.638 142 V HA 0.381 4.501 4.120 0.000 0.000 0.306 142 V C -0.348 175.759 176.094 0.022 0.000 1.052 142 V CA -0.894 61.395 62.300 -0.018 0.000 0.885 142 V CB 1.925 33.742 31.823 -0.011 0.000 0.999 142 V HN 0.311 nan 8.190 nan 0.000 0.424 143 N N 4.044 122.781 118.700 0.062 0.000 2.482 143 N HA 0.190 4.930 4.740 0.000 0.000 0.242 143 N C 1.264 176.787 175.510 0.022 0.000 1.100 143 N CA -0.292 52.819 53.050 0.102 0.000 0.946 143 N CB 0.654 39.317 38.487 0.293 0.000 1.227 143 N HN 0.764 nan 8.380 nan 0.000 0.508 144 I N 1.160 121.694 120.570 -0.060 0.000 2.185 144 I HA -0.297 3.873 4.170 0.000 0.000 0.246 144 I C 1.884 177.914 176.117 -0.145 0.000 1.088 144 I CA 1.851 63.098 61.300 -0.088 0.000 1.347 144 I CB -1.233 36.689 38.000 -0.129 0.000 1.041 144 I HN 0.421 nan 8.210 nan 0.000 0.415 145 T N -1.545 112.779 114.554 -0.385 0.000 2.869 145 T HA -0.259 4.091 4.350 0.000 0.000 0.270 145 T C 1.737 176.252 174.700 -0.309 0.000 1.082 145 T CA 1.826 63.655 62.100 -0.452 0.000 1.123 145 T CB -0.980 67.412 68.868 -0.795 0.000 0.856 145 T HN 0.565 nan 8.240 nan 0.000 0.499 146 H N -0.268 118.735 119.070 -0.112 0.000 2.551 146 H HA 0.174 4.730 4.556 0.000 0.000 0.266 146 H C 0.865 176.172 175.328 -0.035 0.000 0.977 146 H CA 0.332 56.341 56.048 -0.065 0.000 1.163 146 H CB -0.414 29.310 29.762 -0.063 0.000 1.381 146 H HN 0.608 nan 8.280 nan 0.000 0.581 147 H N 1.480 120.550 119.070 0.001 0.000 2.852 147 H HA -0.057 4.499 4.556 0.000 0.000 0.362 147 H C 1.631 176.954 175.328 -0.009 0.000 1.122 147 H CA 0.573 56.616 56.048 -0.008 0.000 1.419 147 H CB 0.798 30.541 29.762 -0.032 0.000 1.401 147 H HN 0.218 nan 8.280 nan 0.000 0.609 148 E N 3.218 123.024 120.200 -0.655 0.000 2.338 148 E HA -0.084 4.266 4.350 0.000 0.000 0.197 148 E C 0.696 177.239 176.600 -0.095 0.000 1.007 148 E CA 0.648 56.846 56.400 -0.337 0.000 0.849 148 E CB 0.106 29.569 29.700 -0.396 0.000 0.774 148 E HN 0.701 nan 8.360 nan 0.000 0.506 149 L N 0.987 122.316 121.223 0.178 0.000 2.693 149 L HA 0.202 4.542 4.340 0.000 0.000 0.235 149 L C -0.157 176.809 176.870 0.161 0.000 1.127 149 L CA -0.217 54.755 54.840 0.220 0.000 0.914 149 L CB 1.417 43.650 42.059 0.289 0.000 1.193 149 L HN -0.071 nan 8.230 nan 0.000 0.502 150 V N 2.509 122.512 119.914 0.149 0.000 2.304 150 V HA 0.251 4.371 4.120 0.000 0.000 0.269 150 V C -1.641 174.506 176.094 0.089 0.000 1.036 150 V CA -1.474 60.887 62.300 0.101 0.000 0.840 150 V CB 0.423 32.265 31.823 0.032 0.000 1.036 150 V HN 0.079 nan 8.190 nan 0.000 0.466 151 P HA 0.101 nan 4.420 nan 0.000 0.271 151 P C -0.489 176.874 177.300 0.104 0.000 1.238 151 P CA -0.463 62.665 63.100 0.047 0.000 0.794 151 P CB 0.750 32.435 31.700 -0.026 0.000 0.959 152 K N 1.082 121.500 120.400 0.031 0.000 2.276 152 K HA 0.256 4.576 4.320 0.000 0.000 0.285 152 K C -0.705 175.925 176.600 0.050 0.000 1.062 152 K CA -0.505 55.823 56.287 0.067 0.000 0.918 152 K CB -0.044 32.462 32.500 0.010 0.000 1.055 152 K HN 0.384 nan 8.250 nan 0.000 0.477 153 H N 3.115 122.160 119.070 -0.041 0.000 2.604 153 H HA 0.332 4.888 4.556 0.000 0.000 0.306 153 H C -0.463 174.865 175.328 0.000 0.000 1.075 153 H CA -0.569 55.467 56.048 -0.020 0.000 1.357 153 H CB 0.569 30.328 29.762 -0.004 0.000 1.426 153 H HN 0.481 nan 8.280 nan 0.000 0.470 154 I N 2.891 123.508 120.570 0.079 0.000 2.389 154 I HA 0.300 4.471 4.170 0.000 0.000 0.288 154 I C 0.404 176.586 176.117 0.108 0.000 0.999 154 I CA -0.790 60.558 61.300 0.080 0.000 1.129 154 I CB 1.490 39.521 38.000 0.052 0.000 1.288 154 I HN 0.371 nan 8.210 nan 0.000 0.444 155 R N 5.908 126.480 120.500 0.121 0.000 2.643 155 R HA 0.476 4.816 4.340 0.000 0.000 0.270 155 R C -1.093 175.358 176.300 0.251 0.000 1.061 155 R CA -0.210 55.985 56.100 0.158 0.000 1.107 155 R CB 0.666 31.020 30.300 0.089 0.000 0.999 155 R HN 0.584 nan 8.270 nan 0.000 0.460 156 L N 3.188 124.550 121.223 0.231 0.000 2.307 156 L HA 0.304 4.644 4.340 0.000 0.000 0.284 156 L C 0.431 177.404 176.870 0.172 0.000 1.023 156 L CA -0.800 54.151 54.840 0.185 0.000 0.810 156 L CB 1.872 44.009 42.059 0.130 0.000 1.231 156 L HN 0.792 nan 8.230 nan 0.000 0.423 157 S N 0.375 116.063 115.700 -0.020 0.000 2.576 157 S HA 0.013 4.484 4.470 0.000 0.000 0.272 157 S C 1.249 175.813 174.600 -0.060 0.000 1.352 157 S CA -0.134 57.942 58.200 -0.207 0.000 1.021 157 S CB 1.179 64.081 63.200 -0.496 0.000 0.887 157 S HN 0.749 nan 8.310 nan 0.000 0.542 158 S N 0.604 116.280 115.700 -0.041 0.000 2.465 158 S HA -0.151 4.319 4.470 0.000 0.000 0.241 158 S C 0.951 175.530 174.600 -0.035 0.000 1.000 158 S CA 1.101 59.293 58.200 -0.013 0.000 0.964 158 S CB -0.650 62.550 63.200 0.000 0.000 0.763 158 S HN 0.798 nan 8.310 nan 0.000 0.512 159 D N 2.000 122.359 120.400 -0.068 0.000 2.106 159 D HA -0.061 4.579 4.640 0.000 0.000 0.203 159 D C 2.031 178.301 176.300 -0.050 0.000 0.977 159 D CA 1.154 55.117 54.000 -0.061 0.000 0.844 159 D CB -0.444 40.306 40.800 -0.083 0.000 1.002 159 D HN 0.550 nan 8.370 nan 0.000 0.461 160 E N 1.145 121.311 120.200 -0.057 0.000 2.097 160 E HA -0.222 4.128 4.350 0.000 0.000 0.196 160 E C 2.117 178.706 176.600 -0.019 0.000 1.000 160 E CA 0.940 57.323 56.400 -0.028 0.000 0.804 160 E CB -0.086 29.607 29.700 -0.012 0.000 0.740 160 E HN 0.226 nan 8.360 nan 0.000 0.454 161 K N 1.469 121.861 120.400 -0.013 0.000 2.026 161 K HA -0.221 4.099 4.320 0.000 0.000 0.208 161 K C 2.326 178.906 176.600 -0.033 0.000 1.048 161 K CA 1.317 57.592 56.287 -0.019 0.000 0.929 161 K CB -0.106 32.396 32.500 0.004 0.000 0.713 161 K HN -0.057 nan 8.250 nan 0.000 0.439 162 R N 0.850 121.334 120.500 -0.026 0.000 2.112 162 R HA -0.238 4.102 4.340 0.000 0.000 0.242 162 R C 2.167 178.450 176.300 -0.029 0.000 1.137 162 R CA 2.321 58.406 56.100 -0.025 0.000 0.944 162 R CB -0.360 29.926 30.300 -0.024 0.000 0.857 162 R HN 0.221 nan 8.270 nan 0.000 0.435 163 E N 0.354 120.535 120.200 -0.032 0.000 2.160 163 E HA -0.188 4.162 4.350 0.000 0.000 0.195 163 E C 1.798 178.376 176.600 -0.037 0.000 0.991 163 E CA 1.004 57.384 56.400 -0.033 0.000 0.810 163 E CB -0.253 29.429 29.700 -0.030 0.000 0.742 163 E HN 0.324 nan 8.360 nan 0.000 0.466 164 L N 0.139 121.330 121.223 -0.053 0.000 1.948 164 L HA -0.133 4.207 4.340 0.000 0.000 0.212 164 L C 2.181 179.039 176.870 -0.020 0.000 1.074 164 L CA 1.783 56.572 54.840 -0.087 0.000 0.753 164 L CB -0.760 41.165 42.059 -0.223 0.000 0.888 164 L HN 0.261 nan 8.230 nan 0.000 0.432 165 L N -0.459 120.741 121.223 -0.038 0.000 2.129 165 L HA -0.296 4.045 4.340 0.000 0.000 0.212 165 L C 2.606 179.484 176.870 0.013 0.000 1.087 165 L CA 1.788 56.624 54.840 -0.007 0.000 0.757 165 L CB -0.910 41.139 42.059 -0.016 0.000 0.896 165 L HN 0.439 nan 8.230 nan 0.000 0.434 166 K N 0.383 120.778 120.400 -0.008 0.000 1.965 166 K HA -0.165 4.155 4.320 0.000 0.000 0.214 166 K C 2.268 178.848 176.600 -0.034 0.000 1.046 166 K CA 1.063 57.339 56.287 -0.019 0.000 0.944 166 K CB -0.025 32.458 32.500 -0.029 0.000 0.726 166 K HN 0.090 nan 8.250 nan 0.000 0.441 167 R N -0.297 120.162 120.500 -0.069 0.000 2.226 167 R HA -0.184 4.156 4.340 0.000 0.000 0.246 167 R C 1.667 177.790 176.300 -0.295 0.000 1.161 167 R CA 1.456 57.451 56.100 -0.176 0.000 0.997 167 R CB -0.523 29.647 30.300 -0.218 0.000 0.870 167 R HN 0.484 nan 8.270 nan 0.000 0.465 168 Y N 0.131 120.396 120.300 -0.058 0.000 2.467 168 Y HA 0.209 4.759 4.550 0.000 0.000 0.250 168 Y C 0.131 176.011 175.900 -0.035 0.000 1.155 168 Y CA -0.497 57.576 58.100 -0.046 0.000 1.249 168 Y CB 0.409 38.830 38.460 -0.065 0.000 1.146 168 Y HN -0.055 nan 8.280 nan 0.000 0.524 169 R N 0.734 121.273 120.500 0.065 0.000 3.127 169 R HA -0.193 4.147 4.340 0.000 0.000 0.247 169 R C -1.384 174.946 176.300 0.051 0.000 0.896 169 R CA 0.395 56.518 56.100 0.037 0.000 0.624 169 R CB -2.831 27.482 30.300 0.021 0.000 1.154 169 R HN 0.281 nan 8.270 nan 0.000 0.474 170 L N 0.144 121.395 121.223 0.047 0.000 2.341 170 L HA 0.528 4.869 4.340 0.000 0.000 0.267 170 L C 0.485 177.362 176.870 0.012 0.000 1.009 170 L CA -1.233 53.625 54.840 0.030 0.000 0.819 170 L CB 1.879 43.950 42.059 0.021 0.000 1.323 170 L HN 0.067 nan 8.230 nan 0.000 0.425 171 K N 0.656 121.061 120.400 0.009 0.000 2.202 171 K HA 0.080 4.400 4.320 0.000 0.000 0.264 171 K C 0.740 177.341 176.600 0.001 0.000 1.010 171 K CA -0.268 56.022 56.287 0.005 0.000 0.940 171 K CB 1.289 33.792 32.500 0.006 0.000 0.983 171 K HN 0.597 nan 8.250 nan 0.000 0.475 172 E N 0.809 121.010 120.200 0.001 0.000 2.267 172 E HA -0.190 4.160 4.350 0.000 0.000 0.197 172 E C 1.178 177.779 176.600 0.002 0.000 0.998 172 E CA 1.440 57.840 56.400 -0.001 0.000 0.830 172 E CB 0.178 29.881 29.700 0.004 0.000 0.751 172 E HN 0.609 nan 8.360 nan 0.000 0.491 173 S N -0.605 115.097 115.700 0.004 0.000 2.603 173 S HA -0.026 4.445 4.470 0.000 0.000 0.220 173 S C 1.270 175.872 174.600 0.004 0.000 0.967 173 S CA 0.096 58.300 58.200 0.006 0.000 0.920 173 S CB 0.176 63.380 63.200 0.007 0.000 0.773 173 S HN 0.255 nan 8.310 nan 0.000 0.529 174 Q N 0.509 120.310 119.800 0.000 0.000 2.220 174 Q HA 0.415 4.755 4.340 0.000 0.000 0.205 174 Q C -0.381 175.612 176.000 -0.011 0.000 0.865 174 Q CA -0.115 55.687 55.803 -0.002 0.000 0.960 174 Q CB 0.298 29.037 28.738 0.001 0.000 1.097 174 Q HN 0.520 nan 8.270 nan 0.000 0.493 175 L N 1.624 122.841 121.223 -0.011 0.000 2.343 175 L HA 0.404 4.744 4.340 0.000 0.000 0.275 175 L C -2.157 174.718 176.870 0.009 0.000 1.056 175 L CA -2.225 52.607 54.840 -0.014 0.000 0.804 175 L CB 0.891 42.941 42.059 -0.015 0.000 1.203 175 L HN -0.144 nan 8.230 nan 0.000 0.440 176 P HA 0.137 nan 4.420 nan 0.000 0.268 176 P C -1.079 176.241 177.300 0.034 0.000 1.208 176 P CA -0.006 63.110 63.100 0.028 0.000 0.777 176 P CB 0.531 32.252 31.700 0.036 0.000 0.875 177 R N 1.655 122.174 120.500 0.032 0.000 2.787 177 R HA 0.753 5.093 4.340 0.000 0.000 0.271 177 R C -0.448 175.877 176.300 0.043 0.000 0.993 177 R CA -0.985 55.137 56.100 0.036 0.000 0.993 177 R CB 1.651 31.968 30.300 0.029 0.000 1.155 177 R HN 0.459 nan 8.270 nan 0.000 0.486 178 I N 1.189 121.789 120.570 0.051 0.000 2.533 178 I HA 0.178 4.348 4.170 0.000 0.000 0.290 178 I C -0.761 175.385 176.117 0.048 0.000 1.056 178 I CA -0.900 60.435 61.300 0.059 0.000 1.057 178 I CB 1.951 40.004 38.000 0.089 0.000 1.240 178 I HN 0.424 nan 8.210 nan 0.000 0.423 179 Q N 6.193 126.016 119.800 0.038 0.000 2.337 179 Q HA 0.103 4.443 4.340 0.000 0.000 0.270 179 Q C 0.832 176.852 176.000 0.032 0.000 1.002 179 Q CA 0.201 56.021 55.803 0.029 0.000 0.888 179 Q CB 1.205 29.954 28.738 0.018 0.000 1.222 179 Q HN 0.680 nan 8.270 nan 0.000 0.400 180 R N 2.197 122.715 120.500 0.031 0.000 2.127 180 R HA -0.158 4.182 4.340 0.000 0.000 0.238 180 R C 1.280 177.597 176.300 0.029 0.000 1.134 180 R CA 1.593 57.714 56.100 0.036 0.000 0.975 180 R CB 0.049 30.370 30.300 0.035 0.000 0.865 180 R HN 0.653 nan 8.270 nan 0.000 0.447 181 A N 0.751 123.579 122.820 0.014 0.000 2.208 181 A HA -0.039 4.281 4.320 0.000 0.000 0.209 181 A C 0.409 177.986 177.584 -0.012 0.000 1.161 181 A CA 0.022 52.056 52.037 -0.005 0.000 0.782 181 A CB -0.246 18.747 19.000 -0.012 0.000 0.816 181 A HN 0.409 nan 8.150 nan 0.000 0.477 182 D N 0.297 120.699 120.400 0.003 0.000 2.525 182 D HA 0.010 4.650 4.640 0.000 0.000 0.235 182 D C -1.567 174.727 176.300 -0.010 0.000 1.137 182 D CA -1.066 52.932 54.000 -0.003 0.000 0.868 182 D CB 1.026 41.835 40.800 0.014 0.000 1.180 182 D HN 0.003 nan 8.370 nan 0.000 0.465 183 P HA -0.178 nan 4.420 nan 0.000 0.214 183 P C 1.569 178.866 177.300 -0.006 0.000 1.163 183 P CA 0.794 63.877 63.100 -0.029 0.000 0.889 183 P CB 0.223 31.888 31.700 -0.058 0.000 0.790 184 V N -0.323 119.536 119.914 -0.092 0.000 2.515 184 V HA -0.221 3.899 4.120 0.000 0.000 0.250 184 V C 2.396 178.472 176.094 -0.030 0.000 1.058 184 V CA 2.092 64.285 62.300 -0.179 0.000 1.064 184 V CB -1.744 29.754 31.823 -0.542 0.000 0.675 184 V HN 0.108 nan 8.190 nan 0.000 0.461 185 A N -0.253 122.572 122.820 0.008 0.000 1.969 185 A HA -0.073 4.247 4.320 0.000 0.000 0.218 185 A C 2.174 179.826 177.584 0.113 0.000 1.169 185 A CA 1.375 53.451 52.037 0.065 0.000 0.635 185 A CB -0.418 18.619 19.000 0.062 0.000 0.810 185 A HN 0.505 nan 8.150 nan 0.000 0.445 186 L N -2.188 119.115 121.223 0.134 0.000 2.141 186 L HA -0.157 4.183 4.340 0.000 0.000 0.209 186 L C 2.495 179.592 176.870 0.378 0.000 1.094 186 L CA 1.427 56.404 54.840 0.228 0.000 0.763 186 L CB -0.555 41.573 42.059 0.116 0.000 0.908 186 L HN 0.587 nan 8.230 nan 0.000 0.437 187 Y N 0.595 120.988 120.300 0.156 0.000 2.224 187 Y HA -0.181 4.369 4.550 0.000 0.000 0.289 187 Y C 1.990 177.895 175.900 0.008 0.000 1.146 187 Y CA 1.501 59.658 58.100 0.095 0.000 1.182 187 Y CB 0.063 38.524 38.460 0.002 0.000 0.983 187 Y HN 0.038 nan 8.280 nan 0.000 0.524 188 L N -0.311 120.980 121.223 0.113 0.000 2.607 188 L HA 0.289 4.629 4.340 0.000 0.000 0.228 188 L C 1.163 178.023 176.870 -0.016 0.000 1.123 188 L CA 0.311 55.155 54.840 0.006 0.000 0.890 188 L CB -0.482 41.621 42.059 0.074 0.000 1.103 188 L HN 0.348 nan 8.230 nan 0.000 0.468 189 G N 1.848 110.665 108.800 0.028 0.000 2.367 189 G HA2 -0.259 3.701 3.960 0.000 0.000 0.295 189 G HA3 -0.259 3.701 3.960 0.000 0.000 0.295 189 G C -0.064 174.859 174.900 0.038 0.000 1.019 189 G CA -0.059 45.066 45.100 0.041 0.000 1.224 189 G HN 0.217 nan 8.290 nan 0.000 0.510 190 L N -0.363 120.895 121.223 0.059 0.000 2.421 190 L HA 0.577 4.917 4.340 0.000 0.000 0.263 190 L C 0.852 177.757 176.870 0.058 0.000 1.122 190 L CA -0.316 54.558 54.840 0.057 0.000 0.804 190 L CB 1.115 43.216 42.059 0.069 0.000 1.150 190 L HN 0.230 nan 8.230 nan 0.000 0.457 191 K N 1.375 121.808 120.400 0.055 0.000 2.378 191 K HA 0.330 4.650 4.320 0.000 0.000 0.252 191 K C -0.716 175.914 176.600 0.050 0.000 0.931 191 K CA -1.004 55.314 56.287 0.052 0.000 0.794 191 K CB 2.364 34.894 32.500 0.050 0.000 1.181 191 K HN 0.416 nan 8.250 nan 0.000 0.425 192 R N 1.039 121.565 120.500 0.044 0.000 2.584 192 R HA -0.182 4.158 4.340 0.000 0.000 0.315 192 R C 0.556 176.879 176.300 0.039 0.000 0.863 192 R CA 2.045 58.168 56.100 0.039 0.000 1.139 192 R CB -0.551 29.769 30.300 0.033 0.000 0.880 192 R HN 0.965 nan 8.270 nan 0.000 0.413 193 G N 2.851 111.675 108.800 0.040 0.000 2.339 193 G HA2 -0.234 3.726 3.960 0.000 0.000 0.209 193 G HA3 -0.234 3.726 3.960 0.000 0.000 0.209 193 G C -0.147 174.781 174.900 0.047 0.000 1.015 193 G CA 0.003 45.126 45.100 0.039 0.000 0.635 193 G HN 0.633 nan 8.290 nan 0.000 0.499 194 E N 0.253 120.488 120.200 0.059 0.000 2.404 194 E HA 0.468 4.818 4.350 0.000 0.000 0.261 194 E C -0.342 176.305 176.600 0.078 0.000 1.074 194 E CA 0.040 56.485 56.400 0.074 0.000 0.917 194 E CB 1.944 31.694 29.700 0.084 0.000 0.965 194 E HN 0.150 nan 8.360 nan 0.000 0.433 195 V N 2.370 122.339 119.914 0.091 0.000 2.604 195 V HA 0.277 4.397 4.120 0.000 0.000 0.305 195 V C -0.366 175.808 176.094 0.133 0.000 1.043 195 V CA -0.769 61.592 62.300 0.102 0.000 0.888 195 V CB 1.843 33.715 31.823 0.082 0.000 0.995 195 V HN 0.481 nan 8.190 nan 0.000 0.429 196 V N 1.763 121.759 119.914 0.136 0.000 2.459 196 V HA 0.638 4.758 4.120 0.000 0.000 0.295 196 V C -0.340 175.811 176.094 0.094 0.000 1.029 196 V CA -0.962 61.413 62.300 0.124 0.000 0.874 196 V CB 1.471 33.371 31.823 0.128 0.000 0.985 196 V HN 0.855 nan 8.190 nan 0.000 0.438 197 K N 4.555 124.984 120.400 0.049 0.000 2.227 197 K HA 0.622 4.942 4.320 0.000 0.000 0.280 197 K C -1.100 175.342 176.600 -0.263 0.000 1.041 197 K CA -0.658 55.534 56.287 -0.159 0.000 0.905 197 K CB 1.132 33.593 32.500 -0.065 0.000 1.068 197 K HN 0.857 nan 8.250 nan 0.000 0.470 198 I N 6.710 127.030 120.570 -0.418 0.000 2.359 198 I HA 0.261 4.431 4.170 0.000 0.000 0.284 198 I C -0.205 175.711 176.117 -0.336 0.000 1.018 198 I CA -0.641 60.421 61.300 -0.397 0.000 1.173 198 I CB 1.252 38.983 38.000 -0.449 0.000 1.326 198 I HN 0.468 nan 8.210 nan 0.000 0.462 199 I N 7.488 127.916 120.570 -0.236 0.000 2.291 199 I HA 0.294 4.464 4.170 0.000 0.000 0.292 199 I C 0.382 176.439 176.117 -0.101 0.000 1.064 199 I CA -0.348 60.847 61.300 -0.174 0.000 1.269 199 I CB 0.226 38.153 38.000 -0.122 0.000 1.418 199 I HN 0.615 nan 8.210 nan 0.000 0.485 200 R N 5.240 125.705 120.500 -0.059 0.000 2.873 200 R HA 0.650 4.990 4.340 0.000 0.000 0.264 200 R C -0.764 175.555 176.300 0.032 0.000 1.026 200 R CA -1.220 54.879 56.100 -0.002 0.000 1.002 200 R CB 1.366 31.678 30.300 0.020 0.000 1.174 200 R HN 0.149 nan 8.270 nan 0.000 0.488 201 K N 0.766 121.180 120.400 0.023 0.000 2.138 201 K HA 0.276 4.596 4.320 0.000 0.000 0.251 201 K C -0.191 176.428 176.600 0.031 0.000 1.015 201 K CA -0.296 56.005 56.287 0.024 0.000 0.917 201 K CB 1.269 33.775 32.500 0.009 0.000 1.021 201 K HN 0.743 nan 8.250 nan 0.000 0.485 202 S N -0.314 115.400 115.700 0.024 0.000 2.543 202 S HA 0.148 4.618 4.470 0.000 0.000 0.271 202 S C -0.044 174.553 174.600 -0.005 0.000 1.148 202 S CA -0.685 57.518 58.200 0.005 0.000 0.914 202 S CB 0.862 64.070 63.200 0.012 0.000 1.096 202 S HN 0.570 nan 8.310 nan 0.000 0.471 203 E N 2.300 122.489 120.200 -0.018 0.000 2.494 203 E HA 0.123 4.473 4.350 0.000 0.000 0.193 203 E C 0.796 177.384 176.600 -0.019 0.000 1.074 203 E CA 0.354 56.744 56.400 -0.016 0.000 0.867 203 E CB 0.031 29.719 29.700 -0.019 0.000 0.924 203 E HN 0.505 nan 8.360 nan 0.000 0.502 204 T N 0.018 114.556 114.554 -0.026 0.000 3.087 204 T HA 0.048 4.398 4.350 0.000 0.000 0.237 204 T C 0.406 175.102 174.700 -0.007 0.000 0.990 204 T CA 0.755 62.839 62.100 -0.027 0.000 1.160 204 T CB 0.425 69.258 68.868 -0.058 0.000 0.923 204 T HN 0.300 nan 8.240 nan 0.000 0.442 205 S N 0.082 115.786 115.700 0.006 0.000 2.614 205 S HA 0.621 5.091 4.470 0.000 0.000 0.288 205 S C 1.271 175.895 174.600 0.039 0.000 1.137 205 S CA -0.296 57.922 58.200 0.031 0.000 0.992 205 S CB 1.576 64.812 63.200 0.061 0.000 1.026 205 S HN 0.300 nan 8.310 nan 0.000 0.486 206 G N 3.009 111.827 108.800 0.030 0.000 2.783 206 G HA2 -0.220 3.740 3.960 0.000 0.000 0.225 206 G HA3 -0.220 3.740 3.960 0.000 0.000 0.225 206 G C 0.565 175.488 174.900 0.038 0.000 1.191 206 G CA 0.831 45.947 45.100 0.027 0.000 0.774 206 G HN 0.769 nan 8.290 nan 0.000 0.632 207 R N -1.679 118.851 120.500 0.049 0.000 2.758 207 R HA 0.594 4.934 4.340 0.000 0.000 0.265 207 R C -1.645 174.728 176.300 0.122 0.000 1.016 207 R CA -0.754 55.378 56.100 0.054 0.000 1.040 207 R CB 1.898 32.209 30.300 0.018 0.000 1.152 207 R HN 0.337 nan 8.270 nan 0.000 0.503 208 Y N -0.174 120.101 120.300 -0.043 0.000 2.348 208 Y HA 0.421 4.971 4.550 0.000 0.000 0.321 208 Y C -1.808 174.035 175.900 -0.095 0.000 1.163 208 Y CA -0.598 57.472 58.100 -0.050 0.000 1.070 208 Y CB 1.401 39.836 38.460 -0.042 0.000 1.250 208 Y HN 0.764 nan 8.280 nan 0.000 0.425 209 A N 4.209 126.541 122.820 -0.812 0.000 2.292 209 A HA 0.767 5.087 4.320 0.000 0.000 0.319 209 A C -0.565 176.362 177.584 -1.096 0.000 1.206 209 A CA -0.045 51.524 52.037 -0.780 0.000 0.835 209 A CB 1.219 19.893 19.000 -0.543 0.000 1.164 209 A HN 0.754 nan 8.150 nan 0.000 0.505 210 S N 0.933 116.133 115.700 -0.833 0.000 2.715 210 S HA 0.884 5.354 4.470 0.000 0.000 0.307 210 S C -1.418 172.760 174.600 -0.703 0.000 1.119 210 S CA -0.414 57.446 58.200 -0.565 0.000 0.937 210 S CB 0.784 63.891 63.200 -0.155 0.000 1.150 210 S HN 0.546 nan 8.310 nan 0.000 0.521 211 Y N 0.184 120.401 120.300 -0.139 0.000 2.524 211 Y HA 0.654 5.204 4.550 0.000 0.000 0.347 211 Y C 0.268 176.129 175.900 -0.065 0.000 1.005 211 Y CA -0.934 57.104 58.100 -0.103 0.000 1.025 211 Y CB 1.789 40.184 38.460 -0.108 0.000 1.275 211 Y HN 0.477 nan 8.280 nan 0.000 0.460 212 R N 2.262 122.833 120.500 0.119 0.000 2.621 212 R HA 0.546 4.886 4.340 0.000 0.000 0.284 212 R C -1.700 174.652 176.300 0.087 0.000 0.998 212 R CA -0.963 55.185 56.100 0.080 0.000 0.895 212 R CB 3.177 33.514 30.300 0.060 0.000 1.195 212 R HN 0.791 nan 8.270 nan 0.000 0.450 213 I N 2.612 123.221 120.570 0.066 0.000 2.330 213 I HA 0.179 4.350 4.170 0.000 0.000 0.289 213 I C 0.166 176.316 176.117 0.055 0.000 1.001 213 I CA -0.576 60.759 61.300 0.058 0.000 1.193 213 I CB 0.833 38.857 38.000 0.040 0.000 1.345 213 I HN 0.698 nan 8.210 nan 0.000 0.461 214 C N 8.615 127.952 119.300 0.062 0.000 2.634 214 C HA 0.231 4.691 4.460 0.000 0.000 0.417 214 C C 0.400 175.417 174.990 0.045 0.000 1.334 214 C CA -0.123 58.929 59.018 0.057 0.000 1.829 214 C CB -0.632 27.146 27.740 0.063 0.000 2.665 214 C HN 0.841 nan 8.230 nan 0.000 0.614 215 M N 0.000 119.623 119.600 0.039 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.319 55.300 0.031 0.000 0.988 215 M CB 0.000 32.616 32.600 0.026 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411