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 3aj1_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIFEKKPDFT LFLQTLSWEI DDQVGIEVRN ELLREVGRGX GTRIXPPPCQ DATA SEQUENCE TVDKLQIELN ALLALIGWGT VTLELLSEDQ SLRIVHENLP QVGSAGEPSG DATA SEQUENCE TWLAPVLEGL YGRWVTSQAG AFGDYVVTRD VDAEDLNAVP RQTIIXYXRV DATA SEQUENCE RSSAT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.746 174.700 0.076 0.000 1.109 2 T CA 0.000 62.129 62.100 0.049 0.000 1.349 2 T CB 0.000 68.901 68.868 0.054 0.000 0.612 3 I N 3.881 124.483 120.570 0.053 0.000 2.483 3 I HA 0.122 4.292 4.170 0.000 0.000 0.291 3 I C 0.708 176.863 176.117 0.065 0.000 1.112 3 I CA -0.039 61.288 61.300 0.046 0.000 1.350 3 I CB -0.421 37.569 38.000 -0.016 0.000 1.419 3 I HN 0.725 nan 8.210 nan 0.000 0.523 4 F N 5.890 125.833 119.950 -0.012 0.000 2.556 4 F HA 0.176 4.703 4.527 0.000 0.000 0.344 4 F C 0.920 176.707 175.800 -0.021 0.000 1.255 4 F CA -0.640 57.350 58.000 -0.016 0.000 1.091 4 F CB -0.234 38.758 39.000 -0.013 0.000 1.325 4 F HN 0.536 nan 8.300 nan 0.000 0.627 5 E N 4.115 124.163 120.200 -0.253 0.000 2.786 5 E HA -0.207 4.143 4.350 0.000 0.000 0.229 5 E C 0.577 176.892 176.600 -0.476 0.000 1.181 5 E CA 0.099 56.320 56.400 -0.298 0.000 0.945 5 E CB 0.119 29.720 29.700 -0.164 0.000 1.004 5 E HN 0.666 nan 8.360 nan 0.000 0.515 6 K N 3.630 123.682 120.400 -0.580 0.000 2.790 6 K HA 0.022 4.342 4.320 0.000 0.000 0.229 6 K C -0.425 176.024 176.600 -0.252 0.000 1.040 6 K CA 0.188 56.189 56.287 -0.477 0.000 1.211 6 K CB 0.120 32.350 32.500 -0.449 0.000 1.002 6 K HN 0.159 nan 8.250 nan 0.000 0.479 7 K N 2.151 122.414 120.400 -0.228 0.000 2.499 7 K HA 0.239 4.559 4.320 0.000 0.000 0.215 7 K C -2.588 173.874 176.600 -0.230 0.000 1.041 7 K CA -1.991 54.190 56.287 -0.176 0.000 1.031 7 K CB 1.244 33.671 32.500 -0.122 0.000 1.479 7 K HN 0.055 nan 8.250 nan 0.000 0.518 8 P HA -0.025 nan 4.420 nan 0.000 0.267 8 P C -0.738 176.207 177.300 -0.592 0.000 1.209 8 P CA -0.136 62.688 63.100 -0.460 0.000 0.763 8 P CB 0.538 31.895 31.700 -0.571 0.000 0.816 9 D N 1.954 122.080 120.400 -0.456 0.000 2.249 9 D HA 0.215 4.855 4.640 0.000 0.000 0.246 9 D C -0.293 175.789 176.300 -0.364 0.000 1.114 9 D CA -0.211 53.599 54.000 -0.316 0.000 0.854 9 D CB 0.250 40.963 40.800 -0.145 0.000 1.132 9 D HN 0.162 nan 8.370 nan 0.000 0.461 10 F N 1.503 121.496 119.950 0.072 0.000 2.695 10 F HA 0.123 4.650 4.527 0.000 0.000 0.303 10 F C 2.259 178.157 175.800 0.164 0.000 1.091 10 F CA -0.157 57.929 58.000 0.142 0.000 1.300 10 F CB -0.103 38.999 39.000 0.170 0.000 1.071 10 F HN 0.343 nan 8.300 nan 0.000 0.578 11 T N 1.209 115.892 114.554 0.214 0.000 2.684 11 T HA -0.199 4.151 4.350 0.000 0.000 0.267 11 T C 2.218 176.971 174.700 0.088 0.000 1.036 11 T CA 1.140 63.315 62.100 0.125 0.000 1.148 11 T CB -0.323 68.578 68.868 0.055 0.000 0.863 11 T HN 0.178 nan 8.240 nan 0.000 0.436 12 L N 0.380 121.653 121.223 0.083 0.000 2.093 12 L HA -0.002 4.338 4.340 0.000 0.000 0.208 12 L C 2.241 179.154 176.870 0.072 0.000 1.085 12 L CA 1.762 56.627 54.840 0.041 0.000 0.755 12 L CB -0.864 41.211 42.059 0.027 0.000 0.904 12 L HN 0.276 nan 8.230 nan 0.000 0.435 13 F N 0.239 120.214 119.950 0.042 0.000 2.134 13 F HA -0.257 4.270 4.527 0.000 0.000 0.299 13 F C 2.123 177.932 175.800 0.015 0.000 1.097 13 F CA 1.360 59.395 58.000 0.057 0.000 1.264 13 F CB -0.249 38.845 39.000 0.157 0.000 1.001 13 F HN 0.011 nan 8.300 nan 0.000 0.479 14 L N 0.660 121.828 121.223 -0.092 0.000 2.093 14 L HA -0.157 4.183 4.340 0.000 0.000 0.208 14 L C 2.449 179.113 176.870 -0.343 0.000 1.085 14 L CA 1.527 56.216 54.840 -0.251 0.000 0.755 14 L CB -1.558 40.507 42.059 0.011 0.000 0.904 14 L HN 0.298 nan 8.230 nan 0.000 0.435 15 Q N -1.054 118.620 119.800 -0.210 0.000 2.061 15 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 15 Q C 2.111 177.976 176.000 -0.225 0.000 0.984 15 Q CA 2.453 58.135 55.803 -0.201 0.000 0.846 15 Q CB -0.208 28.439 28.738 -0.151 0.000 0.902 15 Q HN 0.691 nan 8.270 nan 0.000 0.421 16 T N -0.819 113.583 114.554 -0.252 0.000 2.851 16 T HA -0.088 4.262 4.350 0.000 0.000 0.262 16 T C 1.818 176.376 174.700 -0.236 0.000 1.043 16 T CA 0.683 62.652 62.100 -0.218 0.000 1.140 16 T CB -0.339 68.423 68.868 -0.177 0.000 0.872 16 T HN 0.126 nan 8.240 nan 0.000 0.446 17 L N 2.807 123.767 121.223 -0.437 0.000 2.013 17 L HA -0.105 4.235 4.340 0.000 0.000 0.212 17 L C 2.771 179.419 176.870 -0.371 0.000 1.073 17 L CA 2.432 57.008 54.840 -0.440 0.000 0.753 17 L CB -1.062 40.603 42.059 -0.656 0.000 0.890 17 L HN 0.559 nan 8.230 nan 0.000 0.432 18 S N -1.925 113.382 115.700 -0.656 0.000 2.356 18 S HA -0.253 4.217 4.470 0.000 0.000 0.223 18 S C 1.829 176.203 174.600 -0.377 0.000 1.032 18 S CA 1.224 58.803 58.200 -1.034 0.000 1.005 18 S CB -1.454 60.618 63.200 -1.880 0.000 0.867 18 S HN 0.580 nan 8.310 nan 0.000 0.449 19 W N 2.164 123.232 121.300 -0.387 0.000 2.338 19 W HA 0.052 4.712 4.660 0.000 0.000 0.304 19 W C 2.783 179.228 176.519 -0.123 0.000 1.212 19 W CA 1.242 58.466 57.345 -0.202 0.000 1.264 19 W CB -0.690 28.667 29.460 -0.170 0.000 1.142 19 W HN 0.397 nan 8.180 nan 0.000 0.512 20 E N 0.369 120.618 120.200 0.082 0.000 2.047 20 E HA -0.176 4.174 4.350 0.000 0.000 0.191 20 E C 1.910 178.533 176.600 0.038 0.000 0.987 20 E CA 1.737 58.165 56.400 0.046 0.000 0.799 20 E CB -0.649 29.053 29.700 0.004 0.000 0.752 20 E HN 0.266 nan 8.360 nan 0.000 0.449 21 I N 0.745 121.343 120.570 0.046 0.000 2.252 21 I HA -0.233 3.937 4.170 0.000 0.000 0.245 21 I C 1.594 177.764 176.117 0.089 0.000 1.102 21 I CA 1.379 62.737 61.300 0.097 0.000 1.385 21 I CB -0.271 37.851 38.000 0.204 0.000 1.064 21 I HN 0.079 nan 8.210 nan 0.000 0.414 22 D N 0.676 121.126 120.400 0.084 0.000 2.182 22 D HA -0.203 4.437 4.640 0.000 0.000 0.201 22 D C 1.710 178.002 176.300 -0.015 0.000 0.986 22 D CA 1.292 55.312 54.000 0.034 0.000 0.847 22 D CB -0.332 40.450 40.800 -0.029 0.000 0.942 22 D HN 0.325 nan 8.370 nan 0.000 0.467 23 D N -0.597 119.797 120.400 -0.011 0.000 2.144 23 D HA -0.073 4.567 4.640 0.000 0.000 0.200 23 D C 1.980 178.286 176.300 0.010 0.000 0.978 23 D CA 0.751 54.749 54.000 -0.002 0.000 0.833 23 D CB 0.275 41.091 40.800 0.026 0.000 0.961 23 D HN 0.066 nan 8.370 nan 0.000 0.470 24 Q N -0.536 119.277 119.800 0.022 0.000 2.250 24 Q HA 0.017 4.357 4.340 0.000 0.000 0.200 24 Q C 1.937 177.948 176.000 0.018 0.000 0.941 24 Q CA 0.893 56.709 55.803 0.022 0.000 0.872 24 Q CB 0.987 29.743 28.738 0.029 0.000 0.965 24 Q HN 0.418 nan 8.270 nan 0.000 0.480 25 V N -5.513 114.413 119.914 0.021 0.000 3.426 25 V HA 0.520 4.640 4.120 0.000 0.000 0.271 25 V C 0.700 176.798 176.094 0.008 0.000 1.530 25 V CA 0.450 62.759 62.300 0.015 0.000 1.021 25 V CB 0.422 32.257 31.823 0.020 0.000 0.824 25 V HN 0.252 nan 8.190 nan 0.000 0.432 26 G N 0.868 109.673 108.800 0.009 0.000 2.795 26 G HA2 -0.190 3.770 3.960 0.000 0.000 0.664 26 G HA3 -0.190 3.770 3.960 0.000 0.000 0.664 26 G C 0.138 175.036 174.900 -0.005 0.000 1.381 26 G CA -0.062 45.036 45.100 -0.003 0.000 0.853 26 G HN 0.438 nan 8.290 nan 0.000 0.545 27 I N -0.272 120.288 120.570 -0.016 0.000 2.179 27 I HA -0.116 4.054 4.170 0.000 0.000 0.242 27 I C 2.639 178.729 176.117 -0.044 0.000 1.088 27 I CA 2.035 63.319 61.300 -0.028 0.000 1.357 27 I CB -0.319 37.663 38.000 -0.030 0.000 1.051 27 I HN 0.675 nan 8.210 nan 0.000 0.409 28 E N 0.556 120.734 120.200 -0.036 0.000 2.110 28 E HA -0.151 4.199 4.350 0.000 0.000 0.193 28 E C 2.139 178.712 176.600 -0.045 0.000 0.988 28 E CA 1.107 57.483 56.400 -0.040 0.000 0.804 28 E CB -0.025 29.657 29.700 -0.030 0.000 0.745 28 E HN 0.256 nan 8.360 nan 0.000 0.458 29 V N 0.129 120.022 119.914 -0.035 0.000 2.535 29 V HA -0.083 4.037 4.120 0.000 0.000 0.246 29 V C 2.374 178.441 176.094 -0.044 0.000 1.045 29 V CA 1.493 63.773 62.300 -0.032 0.000 1.058 29 V CB -0.404 31.410 31.823 -0.016 0.000 0.689 29 V HN 0.220 nan 8.190 nan 0.000 0.461 30 R N 0.802 121.275 120.500 -0.045 0.000 2.091 30 R HA -0.217 4.123 4.340 0.000 0.000 0.238 30 R C 2.089 178.284 176.300 -0.176 0.000 1.136 30 R CA 2.180 58.232 56.100 -0.079 0.000 0.959 30 R CB -0.273 29.997 30.300 -0.051 0.000 0.856 30 R HN 0.479 nan 8.270 nan 0.000 0.437 31 N N 0.564 119.169 118.700 -0.158 0.000 2.188 31 N HA -0.133 4.607 4.740 0.000 0.000 0.184 31 N C 1.551 176.980 175.510 -0.134 0.000 1.018 31 N CA 0.993 53.940 53.050 -0.173 0.000 0.858 31 N CB -0.196 38.214 38.487 -0.128 0.000 0.989 31 N HN 0.258 nan 8.380 nan 0.000 0.426 32 E N 0.707 120.850 120.200 -0.095 0.000 2.072 32 E HA -0.074 4.276 4.350 0.000 0.000 0.190 32 E C 1.958 178.510 176.600 -0.081 0.000 0.982 32 E CA 0.224 56.578 56.400 -0.076 0.000 0.803 32 E CB -0.413 29.256 29.700 -0.053 0.000 0.755 32 E HN 0.205 nan 8.360 nan 0.000 0.453 33 L N 0.964 122.139 121.223 -0.081 0.000 1.970 33 L HA -0.181 4.159 4.340 0.000 0.000 0.212 33 L C 2.308 179.117 176.870 -0.102 0.000 1.071 33 L CA 1.648 56.445 54.840 -0.072 0.000 0.751 33 L CB -0.813 41.215 42.059 -0.050 0.000 0.889 33 L HN 0.110 nan 8.230 nan 0.000 0.432 34 L N -0.820 120.303 121.223 -0.166 0.000 2.043 34 L HA -0.259 4.081 4.340 0.000 0.000 0.212 34 L C 2.819 179.597 176.870 -0.153 0.000 1.075 34 L CA 1.588 56.304 54.840 -0.206 0.000 0.752 34 L CB -0.604 41.231 42.059 -0.373 0.000 0.891 34 L HN 0.313 nan 8.230 nan 0.000 0.432 35 R N -0.282 120.137 120.500 -0.135 0.000 2.091 35 R HA -0.212 4.128 4.340 0.000 0.000 0.238 35 R C 2.257 178.495 176.300 -0.103 0.000 1.136 35 R CA 1.474 57.508 56.100 -0.111 0.000 0.959 35 R CB -0.245 30.003 30.300 -0.087 0.000 0.856 35 R HN 0.214 nan 8.270 nan 0.000 0.437 36 E N 0.373 120.520 120.200 -0.088 0.000 2.077 36 E HA -0.130 4.220 4.350 0.000 0.000 0.193 36 E C 1.910 178.460 176.600 -0.084 0.000 0.989 36 E CA 1.020 57.376 56.400 -0.075 0.000 0.800 36 E CB -0.098 29.568 29.700 -0.057 0.000 0.746 36 E HN 0.041 nan 8.360 nan 0.000 0.452 37 V N -0.023 119.840 119.914 -0.086 0.000 2.343 37 V HA -0.219 3.901 4.120 0.000 0.000 0.247 37 V C 2.265 178.280 176.094 -0.132 0.000 1.051 37 V CA 1.927 64.175 62.300 -0.086 0.000 1.036 37 V CB -1.124 30.663 31.823 -0.060 0.000 0.654 37 V HN 0.457 nan 8.190 nan 0.000 0.451 38 G N -0.235 108.470 108.800 -0.159 0.000 2.440 38 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 38 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 38 G C 1.746 176.489 174.900 -0.261 0.000 1.154 38 G CA 0.922 45.878 45.100 -0.240 0.000 0.767 38 G HN 0.432 nan 8.290 nan 0.000 0.552 39 R N 0.426 120.817 120.500 -0.182 0.000 2.091 39 R HA 0.021 4.361 4.340 0.000 0.000 0.238 39 R C 2.079 178.298 176.300 -0.135 0.000 1.136 39 R CA 0.557 56.567 56.100 -0.151 0.000 0.959 39 R CB -0.644 29.599 30.300 -0.095 0.000 0.856 39 R HN 0.361 nan 8.270 nan 0.000 0.437 43 T N -2.076 112.483 114.554 0.008 0.000 3.105 43 T HA 0.346 4.696 4.350 0.000 0.000 0.253 43 T C 1.754 176.474 174.700 0.032 0.000 1.047 43 T CA 0.093 62.212 62.100 0.031 0.000 0.944 43 T CB 0.211 69.082 68.868 0.004 0.000 1.016 43 T HN 0.199 nan 8.240 nan 0.000 0.544 44 R N 0.573 121.095 120.500 0.036 0.000 2.225 44 R HA 0.457 4.797 4.340 0.000 0.000 0.194 44 R C 1.071 177.399 176.300 0.047 0.000 0.949 44 R CA 0.384 56.499 56.100 0.025 0.000 1.088 44 R CB 0.360 30.658 30.300 -0.004 0.000 1.106 44 R HN 0.531 nan 8.270 nan 0.000 0.566 48 P HA 0.396 nan 4.420 nan 0.000 0.277 48 P C -2.689 174.585 177.300 -0.043 0.000 1.271 48 P CA -1.362 61.702 63.100 -0.061 0.000 0.795 48 P CB -0.817 30.851 31.700 -0.053 0.000 1.101 49 P HA 0.089 nan 4.420 nan 0.000 0.264 49 P C -0.462 176.831 177.300 -0.010 0.000 1.229 49 P CA 0.028 63.127 63.100 -0.003 0.000 0.780 49 P CB -0.232 31.471 31.700 0.005 0.000 0.808 50 C N 3.696 122.991 119.300 -0.008 0.000 2.366 50 C HA 0.239 4.699 4.460 0.000 0.000 0.345 50 C C 1.795 176.782 174.990 -0.004 0.000 1.209 50 C CA -0.381 58.630 59.018 -0.012 0.000 2.050 50 C CB 1.256 28.985 27.740 -0.019 0.000 2.359 50 C HN 0.519 nan 8.230 nan 0.000 0.527 51 Q N 0.741 120.536 119.800 -0.007 0.000 2.212 51 Q HA 0.050 4.391 4.340 0.000 0.000 0.199 51 Q C 1.079 177.077 176.000 -0.003 0.000 0.950 51 Q CA 0.950 56.750 55.803 -0.005 0.000 0.863 51 Q CB -0.207 28.527 28.738 -0.007 0.000 0.944 51 Q HN 0.973 nan 8.270 nan 0.000 0.465 52 T N -4.194 110.356 114.554 -0.006 0.000 2.906 52 T HA 0.477 4.827 4.350 0.000 0.000 0.295 52 T C 1.135 175.830 174.700 -0.008 0.000 1.061 52 T CA -0.648 61.448 62.100 -0.006 0.000 1.000 52 T CB 1.592 70.456 68.868 -0.007 0.000 1.103 52 T HN -0.228 nan 8.240 nan 0.000 0.486 53 V N 1.327 121.235 119.914 -0.009 0.000 2.282 53 V HA -0.195 3.925 4.120 0.000 0.000 0.249 53 V C 2.540 178.627 176.094 -0.011 0.000 1.057 53 V CA 2.693 64.986 62.300 -0.012 0.000 1.032 53 V CB -0.923 30.890 31.823 -0.017 0.000 0.645 53 V HN 1.128 nan 8.190 nan 0.000 0.447 54 D N -0.415 119.978 120.400 -0.012 0.000 2.149 54 D HA -0.192 4.448 4.640 0.000 0.000 0.198 54 D C 2.169 178.460 176.300 -0.014 0.000 0.990 54 D CA 1.458 55.451 54.000 -0.012 0.000 0.839 54 D CB -0.084 40.709 40.800 -0.011 0.000 0.948 54 D HN 0.441 nan 8.370 nan 0.000 0.460 55 K N -0.566 119.825 120.400 -0.015 0.000 2.062 55 K HA -0.055 4.265 4.320 0.000 0.000 0.205 55 K C 2.026 178.611 176.600 -0.025 0.000 1.051 55 K CA 0.565 56.841 56.287 -0.020 0.000 0.941 55 K CB -0.163 32.326 32.500 -0.019 0.000 0.719 55 K HN 0.133 nan 8.250 nan 0.000 0.440 56 L N 2.074 123.285 121.223 -0.020 0.000 2.012 56 L HA -0.259 4.081 4.340 0.000 0.000 0.210 56 L C 2.556 179.417 176.870 -0.014 0.000 1.073 56 L CA 1.788 56.616 54.840 -0.020 0.000 0.748 56 L CB -0.578 41.480 42.059 -0.001 0.000 0.891 56 L HN 0.219 nan 8.230 nan 0.000 0.431 57 Q N -0.375 119.424 119.800 -0.003 0.000 2.062 57 Q HA -0.278 4.062 4.340 0.000 0.000 0.209 57 Q C 2.262 178.260 176.000 -0.004 0.000 0.996 57 Q CA 2.938 58.745 55.803 0.006 0.000 0.859 57 Q CB -0.380 28.356 28.738 -0.003 0.000 0.920 57 Q HN 0.662 nan 8.270 nan 0.000 0.415 58 I N 0.850 121.409 120.570 -0.017 0.000 2.194 58 I HA -0.303 3.867 4.170 0.000 0.000 0.246 58 I C 2.412 178.501 176.117 -0.046 0.000 1.093 58 I CA 1.351 62.636 61.300 -0.025 0.000 1.355 58 I CB -0.330 37.655 38.000 -0.025 0.000 1.046 58 I HN 0.290 nan 8.210 nan 0.000 0.413 59 E N 0.576 120.735 120.200 -0.068 0.000 2.072 59 E HA -0.155 4.195 4.350 0.000 0.000 0.191 59 E C 2.390 178.878 176.600 -0.187 0.000 0.985 59 E CA 1.106 57.434 56.400 -0.120 0.000 0.801 59 E CB -0.275 29.346 29.700 -0.131 0.000 0.750 59 E HN 0.516 nan 8.360 nan 0.000 0.452 60 L N 1.289 122.419 121.223 -0.156 0.000 2.042 60 L HA -0.188 4.152 4.340 0.000 0.000 0.210 60 L C 2.152 178.994 176.870 -0.047 0.000 1.076 60 L CA 1.001 55.742 54.840 -0.166 0.000 0.749 60 L CB -0.591 41.536 42.059 0.114 0.000 0.893 60 L HN 0.103 nan 8.230 nan 0.000 0.432 61 N N 0.198 118.902 118.700 0.006 0.000 2.309 61 N HA -0.118 4.622 4.740 0.000 0.000 0.182 61 N C 1.813 177.329 175.510 0.009 0.000 1.018 61 N CA 1.385 54.455 53.050 0.033 0.000 0.876 61 N CB -0.026 38.475 38.487 0.022 0.000 0.972 61 N HN 0.315 nan 8.380 nan 0.000 0.434 62 A N 0.506 123.305 122.820 -0.036 0.000 1.968 62 A HA -0.027 4.293 4.320 0.000 0.000 0.217 62 A C 2.104 179.663 177.584 -0.042 0.000 1.169 62 A CA 0.705 52.719 52.037 -0.037 0.000 0.638 62 A CB -0.275 18.690 19.000 -0.057 0.000 0.812 62 A HN 0.077 nan 8.150 nan 0.000 0.446 63 L N -0.329 120.834 121.223 -0.100 0.000 2.027 63 L HA -0.059 4.281 4.340 0.000 0.000 0.206 63 L C 2.441 179.348 176.870 0.062 0.000 1.074 63 L CA 1.430 56.210 54.840 -0.099 0.000 0.745 63 L CB -1.006 40.813 42.059 -0.400 0.000 0.898 63 L HN 0.362 nan 8.230 nan 0.000 0.433 64 L N -1.118 120.188 121.223 0.138 0.000 2.083 64 L HA -0.173 4.167 4.340 0.000 0.000 0.209 64 L C 2.605 179.582 176.870 0.178 0.000 1.083 64 L CA 1.119 56.097 54.840 0.230 0.000 0.752 64 L CB -0.819 41.415 42.059 0.292 0.000 0.899 64 L HN 0.245 nan 8.230 nan 0.000 0.433 65 A N -0.019 122.867 122.820 0.110 0.000 1.933 65 A HA -0.198 4.122 4.320 0.000 0.000 0.218 65 A C 2.224 179.859 177.584 0.086 0.000 1.175 65 A CA 1.405 53.496 52.037 0.090 0.000 0.628 65 A CB -0.630 18.401 19.000 0.052 0.000 0.814 65 A HN 0.331 nan 8.150 nan 0.000 0.444 66 L N 0.059 121.322 121.223 0.066 0.000 2.191 66 L HA -0.066 4.274 4.340 0.000 0.000 0.212 66 L C 1.827 178.743 176.870 0.076 0.000 1.103 66 L CA 2.078 56.949 54.840 0.053 0.000 0.769 66 L CB -0.207 41.867 42.059 0.025 0.000 0.908 66 L HN 0.626 nan 8.230 nan 0.000 0.438 67 I N -5.817 114.819 120.570 0.111 0.000 4.240 67 I HA 0.509 4.679 4.170 0.000 0.000 0.331 67 I C 1.231 177.542 176.117 0.322 0.000 1.381 67 I CA 0.284 61.673 61.300 0.149 0.000 1.136 67 I CB -0.040 37.956 38.000 -0.006 0.000 1.137 67 I HN 0.111 nan 8.210 nan 0.000 0.411 68 G N 1.369 110.340 108.800 0.286 0.000 2.225 68 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 68 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 68 G C -0.266 174.862 174.900 0.380 0.000 1.060 68 G CA 0.281 45.549 45.100 0.279 0.000 0.833 68 G HN 0.585 nan 8.290 nan 0.000 0.498 69 W N 0.454 121.834 121.300 0.132 0.000 3.223 69 W HA 0.510 5.170 4.660 0.000 0.000 0.389 69 W C 1.359 178.031 176.519 0.255 0.000 1.118 69 W CA 0.682 58.138 57.345 0.186 0.000 1.902 69 W CB 0.207 29.780 29.460 0.189 0.000 1.094 69 W HN 1.264 nan 8.180 nan 0.000 0.666 70 G N 0.389 109.358 108.800 0.280 0.000 2.428 70 G HA2 0.071 4.031 3.960 0.000 0.000 0.202 70 G HA3 0.071 4.031 3.960 0.000 0.000 0.202 70 G C -0.336 174.548 174.900 -0.026 0.000 1.247 70 G CA -0.421 44.732 45.100 0.088 0.000 1.020 70 G HN 0.309 nan 8.290 nan 0.000 0.529 71 T N -3.227 111.205 114.554 -0.203 0.000 2.903 71 T HA 0.813 5.163 4.350 0.000 0.000 0.299 71 T C -0.887 173.681 174.700 -0.220 0.000 1.093 71 T CA 0.020 62.043 62.100 -0.128 0.000 1.002 71 T CB 2.023 70.855 68.868 -0.061 0.000 1.127 71 T HN 2.140 nan 8.240 nan 0.000 0.488 72 V N 1.920 121.790 119.914 -0.073 0.000 2.876 72 V HA 0.895 5.015 4.120 0.000 0.000 0.312 72 V C -0.650 175.424 176.094 -0.033 0.000 1.085 72 V CA -0.155 62.121 62.300 -0.040 0.000 0.945 72 V CB 2.351 34.248 31.823 0.124 0.000 1.017 72 V HN 1.484 nan 8.190 nan 0.000 0.428 73 T N 4.487 119.005 114.554 -0.060 0.000 2.876 73 T HA 0.776 5.126 4.350 0.000 0.000 0.289 73 T C -1.026 173.623 174.700 -0.084 0.000 1.014 73 T CA -0.712 61.355 62.100 -0.055 0.000 0.986 73 T CB 1.505 70.343 68.868 -0.050 0.000 1.021 73 T HN 0.612 nan 8.240 nan 0.000 0.458 74 L N 1.609 122.792 121.223 -0.066 0.000 2.365 74 L HA 0.739 5.079 4.340 0.000 0.000 0.273 74 L C -0.157 176.677 176.870 -0.061 0.000 1.000 74 L CA -0.847 53.945 54.840 -0.080 0.000 0.819 74 L CB 2.046 44.070 42.059 -0.058 0.000 1.284 74 L HN 0.802 nan 8.230 nan 0.000 0.418 75 E N 2.475 122.634 120.200 -0.068 0.000 2.263 75 E HA 0.382 4.732 4.350 0.000 0.000 0.268 75 E C -1.592 174.990 176.600 -0.030 0.000 0.884 75 E CA -0.901 55.473 56.400 -0.042 0.000 0.766 75 E CB 2.105 31.782 29.700 -0.038 0.000 1.196 75 E HN 0.336 nan 8.360 nan 0.000 0.416 76 L N 4.869 126.083 121.223 -0.016 0.000 2.360 76 L HA 0.281 4.621 4.340 0.000 0.000 0.276 76 L C -0.606 176.273 176.870 0.015 0.000 1.121 76 L CA 0.249 55.087 54.840 -0.003 0.000 0.845 76 L CB 0.633 42.690 42.059 -0.003 0.000 1.143 76 L HN 0.542 nan 8.230 nan 0.000 0.452 77 L N 3.507 124.750 121.223 0.033 0.000 2.353 77 L HA 0.312 4.652 4.340 0.000 0.000 0.270 77 L C 1.208 178.102 176.870 0.040 0.000 1.003 77 L CA -0.238 54.630 54.840 0.045 0.000 0.862 77 L CB 1.265 43.371 42.059 0.079 0.000 1.221 77 L HN 0.743 nan 8.230 nan 0.000 0.430 78 S N 0.556 116.273 115.700 0.030 0.000 2.368 78 S HA -0.122 4.348 4.470 0.000 0.000 0.224 78 S C 1.361 175.978 174.600 0.028 0.000 1.029 78 S CA 0.709 58.925 58.200 0.028 0.000 0.988 78 S CB -0.097 63.117 63.200 0.023 0.000 0.838 78 S HN 0.645 nan 8.310 nan 0.000 0.462 79 E N 1.270 121.484 120.200 0.024 0.000 2.130 79 E HA -0.210 4.140 4.350 0.000 0.000 0.196 79 E C 1.352 177.962 176.600 0.016 0.000 0.998 79 E CA 1.585 57.995 56.400 0.018 0.000 0.806 79 E CB -0.340 29.369 29.700 0.015 0.000 0.738 79 E HN 0.614 nan 8.360 nan 0.000 0.459 80 D N -0.164 120.250 120.400 0.023 0.000 2.349 80 D HA -0.030 4.610 4.640 0.000 0.000 0.215 80 D C -0.312 176.003 176.300 0.025 0.000 1.016 80 D CA 0.066 54.074 54.000 0.013 0.000 0.870 80 D CB 0.183 40.994 40.800 0.019 0.000 0.917 80 D HN -0.027 nan 8.370 nan 0.000 0.524 81 Q N -0.127 119.696 119.800 0.038 0.000 2.443 81 Q HA -0.198 4.142 4.340 0.000 0.000 0.337 81 Q C -0.920 175.123 176.000 0.071 0.000 1.401 81 Q CA 0.731 56.566 55.803 0.053 0.000 0.943 81 Q CB -1.894 26.875 28.738 0.051 0.000 1.177 81 Q HN 0.390 nan 8.270 nan 0.000 0.394 82 S N -1.102 114.644 115.700 0.077 0.000 2.596 82 S HA 0.787 5.257 4.470 0.000 0.000 0.270 82 S C -1.274 173.370 174.600 0.073 0.000 1.155 82 S CA -1.254 57.009 58.200 0.106 0.000 0.827 82 S CB 2.121 65.439 63.200 0.198 0.000 1.130 82 S HN 0.298 nan 8.310 nan 0.000 0.467 83 L N 1.700 122.948 121.223 0.041 0.000 2.305 83 L HA 0.675 5.015 4.340 0.000 0.000 0.284 83 L C -0.052 176.779 176.870 -0.063 0.000 1.013 83 L CA -0.505 54.323 54.840 -0.019 0.000 0.819 83 L CB 1.399 43.418 42.059 -0.067 0.000 1.227 83 L HN 0.902 nan 8.230 nan 0.000 0.417 84 R N 5.436 125.860 120.500 -0.126 0.000 2.297 84 R HA 0.625 4.965 4.340 0.000 0.000 0.308 84 R C -1.272 174.852 176.300 -0.294 0.000 1.029 84 R CA -0.389 55.501 56.100 -0.350 0.000 0.929 84 R CB 0.653 30.750 30.300 -0.337 0.000 1.046 84 R HN 0.757 nan 8.270 nan 0.000 0.461 85 I N 5.025 125.375 120.570 -0.367 0.000 2.382 85 I HA 0.266 4.436 4.170 0.000 0.000 0.286 85 I C -0.830 175.127 176.117 -0.268 0.000 1.002 85 I CA -1.066 60.040 61.300 -0.323 0.000 1.135 85 I CB 2.073 39.818 38.000 -0.424 0.000 1.288 85 I HN 0.306 nan 8.210 nan 0.000 0.448 86 V N 5.542 125.346 119.914 -0.183 0.000 2.326 86 V HA 0.236 4.356 4.120 0.000 0.000 0.281 86 V C -0.429 175.649 176.094 -0.026 0.000 1.015 86 V CA -0.581 61.662 62.300 -0.095 0.000 0.823 86 V CB 1.014 32.789 31.823 -0.080 0.000 1.009 86 V HN 0.653 nan 8.190 nan 0.000 0.436 87 H N 3.506 122.544 119.070 -0.055 0.000 2.517 87 H HA 0.554 5.110 4.556 0.000 0.000 0.317 87 H C -0.200 175.158 175.328 0.050 0.000 1.080 87 H CA -0.259 55.813 56.048 0.040 0.000 1.301 87 H CB 1.078 30.922 29.762 0.136 0.000 1.425 87 H HN 0.683 nan 8.280 nan 0.000 0.471 88 E N 3.210 123.347 120.200 -0.104 0.000 2.207 88 E HA 0.176 4.526 4.350 0.000 0.000 0.270 88 E C -0.347 176.274 176.600 0.034 0.000 0.927 88 E CA -0.979 55.425 56.400 0.008 0.000 0.799 88 E CB 1.005 30.689 29.700 -0.026 0.000 1.172 88 E HN 0.759 nan 8.360 nan 0.000 0.404 89 N N 1.512 120.267 118.700 0.092 0.000 2.738 89 N HA -0.210 4.530 4.740 0.000 0.000 0.249 89 N C -0.676 174.926 175.510 0.153 0.000 1.047 89 N CA 0.350 53.452 53.050 0.086 0.000 0.707 89 N CB -1.299 37.215 38.487 0.045 0.000 0.937 89 N HN 0.392 nan 8.380 nan 0.000 0.545 90 L N 0.982 122.332 121.223 0.212 0.000 2.601 90 L HA 0.137 4.477 4.340 0.000 0.000 0.277 90 L C -1.661 175.146 176.870 -0.105 0.000 1.219 90 L CA -0.283 54.590 54.840 0.056 0.000 0.915 90 L CB 0.174 42.224 42.059 -0.016 0.000 1.160 90 L HN 0.030 nan 8.230 nan 0.000 0.494 91 P HA 0.008 nan 4.420 nan 0.000 0.265 91 P C -1.412 175.769 177.300 -0.198 0.000 1.193 91 P CA 0.087 62.995 63.100 -0.320 0.000 0.765 91 P CB 0.408 31.722 31.700 -0.643 0.000 0.823 92 Q N 2.227 121.969 119.800 -0.097 0.000 2.278 92 Q HA 0.331 4.671 4.340 0.000 0.000 0.257 92 Q C -0.772 175.215 176.000 -0.021 0.000 0.928 92 Q CA -0.556 55.227 55.803 -0.033 0.000 0.932 92 Q CB 0.795 29.526 28.738 -0.012 0.000 1.221 92 Q HN 0.180 nan 8.270 nan 0.000 0.434 93 V N 4.185 124.105 119.914 0.010 0.000 2.737 93 V HA 0.390 4.510 4.120 0.000 0.000 0.320 93 V C 0.512 176.594 176.094 -0.021 0.000 1.174 93 V CA 0.357 62.652 62.300 -0.009 0.000 1.355 93 V CB -0.378 31.437 31.823 -0.012 0.000 1.558 93 V HN 1.053 nan 8.190 nan 0.000 0.618 94 G N 2.224 111.029 108.800 0.008 0.000 2.615 94 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 94 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 94 G C 0.682 175.632 174.900 0.085 0.000 1.339 94 G CA 0.123 45.248 45.100 0.041 0.000 0.884 94 G HN 1.006 nan 8.290 nan 0.000 0.559 95 S N -0.099 115.701 115.700 0.166 0.000 2.556 95 S HA 0.628 5.098 4.470 0.000 0.000 0.216 95 S C 1.373 176.018 174.600 0.075 0.000 0.970 95 S CA 1.416 59.699 58.200 0.139 0.000 0.912 95 S CB 0.140 63.453 63.200 0.189 0.000 0.790 95 S HN 2.255 nan 8.310 nan 0.000 0.504 96 A N 1.178 124.018 122.820 0.032 0.000 2.448 96 A HA 0.605 4.925 4.320 0.000 0.000 0.239 96 A C 1.093 178.763 177.584 0.144 0.000 1.080 96 A CA 0.357 52.368 52.037 -0.043 0.000 0.779 96 A CB -0.884 17.986 19.000 -0.217 0.000 1.026 96 A HN 1.766 nan 8.150 nan 0.000 0.499 97 G N -0.575 108.335 108.800 0.183 0.000 2.619 97 G HA2 0.379 4.339 3.960 0.000 0.000 0.686 97 G HA3 0.379 4.339 3.960 0.000 0.000 0.686 97 G C -0.815 174.120 174.900 0.058 0.000 1.256 97 G CA 0.062 45.259 45.100 0.162 0.000 0.826 97 G HN 1.598 nan 8.290 nan 0.000 0.619 98 E N 1.006 121.222 120.200 0.027 0.000 2.220 98 E HA 0.666 5.016 4.350 0.000 0.000 0.256 98 E C -1.814 174.791 176.600 0.009 0.000 0.881 98 E CA -1.684 54.721 56.400 0.010 0.000 0.766 98 E CB 1.653 31.351 29.700 -0.004 0.000 1.187 98 E HN 0.503 nan 8.360 nan 0.000 0.419 99 P HA 0.171 nan 4.420 nan 0.000 0.274 99 P C -0.500 176.818 177.300 0.029 0.000 1.256 99 P CA -0.569 62.541 63.100 0.018 0.000 0.795 99 P CB 0.731 32.442 31.700 0.018 0.000 1.038 100 S N -0.486 115.230 115.700 0.028 0.000 2.552 100 S HA 0.332 4.802 4.470 0.000 0.000 0.289 100 S C 1.455 176.084 174.600 0.049 0.000 1.304 100 S CA 1.036 59.261 58.200 0.040 0.000 1.063 100 S CB -0.376 62.845 63.200 0.035 0.000 0.848 100 S HN 0.960 nan 8.310 nan 0.000 0.499 101 G N 1.934 110.774 108.800 0.067 0.000 2.232 101 G HA2 -0.275 3.685 3.960 0.000 0.000 0.226 101 G HA3 -0.275 3.685 3.960 0.000 0.000 0.226 101 G C 0.601 175.544 174.900 0.072 0.000 0.996 101 G CA 0.333 45.470 45.100 0.061 0.000 0.626 101 G HN 1.126 nan 8.290 nan 0.000 0.509 102 T N -3.140 111.462 114.554 0.081 0.000 3.258 102 T HA 0.308 4.658 4.350 0.000 0.000 0.263 102 T C 1.277 176.035 174.700 0.097 0.000 0.983 102 T CA 0.572 62.710 62.100 0.063 0.000 0.907 102 T CB -0.182 68.704 68.868 0.029 0.000 1.096 102 T HN 0.487 nan 8.240 nan 0.000 0.556 103 W N 1.093 122.368 121.300 -0.042 0.000 2.321 103 W HA -0.035 4.625 4.660 0.000 0.000 0.306 103 W C 1.245 177.742 176.519 -0.036 0.000 1.217 103 W CA 0.652 57.973 57.345 -0.039 0.000 1.257 103 W CB -0.228 29.213 29.460 -0.031 0.000 1.145 103 W HN 0.322 nan 8.180 nan 0.000 0.509 104 L N 0.920 122.212 121.223 0.115 0.000 2.551 104 L HA 0.035 4.375 4.340 0.000 0.000 0.228 104 L C 2.470 179.289 176.870 -0.085 0.000 1.153 104 L CA 1.433 56.261 54.840 -0.021 0.000 0.851 104 L CB -1.780 40.260 42.059 -0.031 0.000 0.959 104 L HN 0.121 nan 8.230 nan 0.000 0.451 105 A N 0.683 123.448 122.820 -0.092 0.000 1.917 105 A HA -0.163 4.157 4.320 0.000 0.000 0.219 105 A C -0.017 177.515 177.584 -0.088 0.000 1.182 105 A CA 1.794 53.783 52.037 -0.080 0.000 0.633 105 A CB -1.767 17.199 19.000 -0.057 0.000 0.819 105 A HN 0.335 nan 8.150 nan 0.000 0.448 106 P HA -0.081 nan 4.420 nan 0.000 0.220 106 P C 1.493 178.722 177.300 -0.118 0.000 1.148 106 P CA 1.123 64.144 63.100 -0.133 0.000 0.803 106 P CB -0.206 31.376 31.700 -0.197 0.000 0.782 107 V N -0.786 119.060 119.914 -0.113 0.000 2.380 107 V HA -0.238 3.882 4.120 0.000 0.000 0.251 107 V C 2.268 178.287 176.094 -0.126 0.000 1.063 107 V CA 1.572 63.820 62.300 -0.087 0.000 1.055 107 V CB -1.209 30.643 31.823 0.047 0.000 0.657 107 V HN 0.060 nan 8.190 nan 0.000 0.455 108 L N -0.106 121.073 121.223 -0.074 0.000 2.093 108 L HA -0.115 4.225 4.340 0.000 0.000 0.208 108 L C 2.453 179.327 176.870 0.006 0.000 1.085 108 L CA 1.595 56.392 54.840 -0.072 0.000 0.755 108 L CB -1.118 40.972 42.059 0.052 0.000 0.904 108 L HN 0.413 nan 8.230 nan 0.000 0.435 109 E N -0.877 119.325 120.200 0.005 0.000 2.085 109 E HA -0.188 4.162 4.350 0.000 0.000 0.194 109 E C 2.170 178.754 176.600 -0.027 0.000 0.994 109 E CA 1.110 57.522 56.400 0.021 0.000 0.801 109 E CB -0.399 29.297 29.700 -0.006 0.000 0.743 109 E HN 0.571 nan 8.360 nan 0.000 0.453 110 G N 1.147 109.888 108.800 -0.098 0.000 2.394 110 G HA2 -0.215 3.745 3.960 0.000 0.000 0.215 110 G HA3 -0.215 3.745 3.960 0.000 0.000 0.215 110 G C 1.537 176.297 174.900 -0.233 0.000 1.165 110 G CA 0.356 45.374 45.100 -0.136 0.000 0.784 110 G HN 0.099 nan 8.290 nan 0.000 0.535 111 L N -0.437 120.554 121.223 -0.387 0.000 1.988 111 L HA 0.053 4.393 4.340 0.000 0.000 0.207 111 L C 2.633 179.059 176.870 -0.740 0.000 1.071 111 L CA 1.588 55.968 54.840 -0.767 0.000 0.744 111 L CB -0.751 40.661 42.059 -1.078 0.000 0.893 111 L HN 0.271 nan 8.230 nan 0.000 0.433 112 Y N 0.098 120.219 120.300 -0.298 0.000 2.274 112 Y HA -0.093 4.457 4.550 0.000 0.000 0.290 112 Y C 2.494 178.389 175.900 -0.010 0.000 1.145 112 Y CA 1.214 59.280 58.100 -0.057 0.000 1.203 112 Y CB -1.344 37.121 38.460 0.009 0.000 0.984 112 Y HN 0.281 nan 8.280 nan 0.000 0.533 113 G N -0.581 108.263 108.800 0.073 0.000 2.442 113 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 113 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 113 G C 1.816 176.748 174.900 0.052 0.000 1.141 113 G CA 1.085 46.221 45.100 0.060 0.000 0.763 113 G HN 0.219 nan 8.290 nan 0.000 0.554 114 R N -0.828 119.657 120.500 -0.026 0.000 2.075 114 R HA 0.060 4.401 4.340 0.000 0.000 0.226 114 R C 2.126 178.546 176.300 0.201 0.000 1.114 114 R CA 0.849 56.963 56.100 0.024 0.000 0.972 114 R CB -0.450 29.803 30.300 -0.078 0.000 0.869 114 R HN 0.451 nan 8.270 nan 0.000 0.437 115 W N -0.733 120.577 121.300 0.016 0.000 2.518 115 W HA 0.107 4.767 4.660 0.000 0.000 0.273 115 W C 1.470 178.028 176.519 0.066 0.000 1.247 115 W CA 0.294 57.658 57.345 0.031 0.000 1.288 115 W CB -0.286 29.186 29.460 0.020 0.000 1.107 115 W HN -0.095 nan 8.180 nan 0.000 0.586 116 V N 0.045 120.147 119.914 0.314 0.000 3.590 116 V HA -0.024 4.096 4.120 0.000 0.000 0.265 116 V C 1.076 177.238 176.094 0.113 0.000 1.239 116 V CA 1.155 63.566 62.300 0.186 0.000 1.117 116 V CB -0.967 30.945 31.823 0.148 0.000 0.818 116 V HN 0.053 nan 8.190 nan 0.000 0.451 117 T N -1.393 113.249 114.554 0.147 0.000 2.834 117 T HA 0.299 4.649 4.350 0.000 0.000 0.298 117 T C 0.592 175.385 174.700 0.156 0.000 0.966 117 T CA 0.566 62.761 62.100 0.159 0.000 1.141 117 T CB 1.045 70.015 68.868 0.170 0.000 0.905 117 T HN 0.235 nan 8.240 nan 0.000 0.535 118 S N 1.288 117.100 115.700 0.186 0.000 3.695 118 S HA -0.149 4.321 4.470 0.000 0.000 0.310 118 S C -0.150 174.534 174.600 0.139 0.000 1.166 118 S CA 0.612 58.941 58.200 0.215 0.000 0.882 118 S CB -1.269 62.069 63.200 0.230 0.000 0.949 118 S HN 1.006 nan 8.310 nan 0.000 0.540 119 Q N -0.242 119.616 119.800 0.097 0.000 2.337 119 Q HA 0.759 5.099 4.340 0.000 0.000 0.266 119 Q C 0.256 176.278 176.000 0.037 0.000 1.023 119 Q CA 0.536 56.374 55.803 0.058 0.000 0.829 119 Q CB 1.552 30.320 28.738 0.051 0.000 1.306 119 Q HN 1.118 nan 8.270 nan 0.000 0.449 120 A N 2.748 125.584 122.820 0.026 0.000 2.872 120 A HA 0.002 4.322 4.320 0.000 0.000 0.273 120 A C 0.949 178.547 177.584 0.024 0.000 1.442 120 A CA 1.170 53.216 52.037 0.014 0.000 0.801 120 A CB -2.354 16.646 19.000 0.001 0.000 1.031 120 A HN 1.952 nan 8.150 nan 0.000 0.582 121 G N -2.606 106.219 108.800 0.041 0.000 2.272 121 G HA2 0.276 4.236 3.960 0.000 0.000 0.280 121 G HA3 0.276 4.236 3.960 0.000 0.000 0.280 121 G C 0.441 175.400 174.900 0.099 0.000 1.067 121 G CA 1.068 46.200 45.100 0.053 0.000 0.902 121 G HN 2.578 nan 8.290 nan 0.000 0.500 122 A N -0.139 122.762 122.820 0.135 0.000 2.273 122 A HA 0.785 5.105 4.320 0.000 0.000 0.315 122 A C -0.831 177.000 177.584 0.412 0.000 1.256 122 A CA -0.631 51.515 52.037 0.181 0.000 0.851 122 A CB 1.025 19.998 19.000 -0.045 0.000 1.172 122 A HN 1.178 nan 8.150 nan 0.000 0.508 123 F N 2.589 122.704 119.950 0.274 0.000 2.499 123 F HA 0.674 5.201 4.527 0.000 0.000 0.333 123 F C 0.446 176.340 175.800 0.157 0.000 1.138 123 F CA 0.451 58.576 58.000 0.207 0.000 0.945 123 F CB 1.704 40.767 39.000 0.104 0.000 1.181 123 F HN 1.136 nan 8.300 nan 0.000 0.435 124 G N 4.060 112.686 108.800 -0.290 0.000 2.350 124 G HA2 0.139 4.099 3.960 0.000 0.000 0.276 124 G HA3 0.139 4.099 3.960 0.000 0.000 0.276 124 G C -2.075 172.444 174.900 -0.636 0.000 1.313 124 G CA -0.975 43.797 45.100 -0.546 0.000 0.903 124 G HN 0.432 nan 8.290 nan 0.000 0.490 125 D N 0.443 120.427 120.400 -0.694 0.000 2.454 125 D HA 0.618 5.258 4.640 0.000 0.000 0.225 125 D C -1.044 174.973 176.300 -0.472 0.000 1.081 125 D CA -0.049 53.685 54.000 -0.443 0.000 0.864 125 D CB 0.258 40.901 40.800 -0.261 0.000 1.040 125 D HN 0.286 nan 8.370 nan 0.000 0.517 126 Y N 1.011 121.298 120.300 -0.021 0.000 2.509 126 Y HA 0.582 5.132 4.550 0.000 0.000 0.341 126 Y C 0.189 176.094 175.900 0.008 0.000 1.038 126 Y CA -1.095 57.007 58.100 0.003 0.000 1.089 126 Y CB 1.798 40.270 38.460 0.020 0.000 1.241 126 Y HN -0.029 nan 8.280 nan 0.000 0.468 127 V N 2.577 122.604 119.914 0.188 0.000 2.588 127 V HA 0.422 4.542 4.120 0.000 0.000 0.304 127 V C -0.748 175.414 176.094 0.114 0.000 1.042 127 V CA -1.062 61.304 62.300 0.111 0.000 0.877 127 V CB 1.781 33.644 31.823 0.065 0.000 0.996 127 V HN 0.524 nan 8.190 nan 0.000 0.425 128 V N 4.100 124.068 119.914 0.090 0.000 2.385 128 V HA 0.560 4.680 4.120 0.000 0.000 0.269 128 V C 0.513 176.648 176.094 0.067 0.000 1.043 128 V CA -0.018 62.331 62.300 0.082 0.000 0.906 128 V CB 1.288 33.166 31.823 0.091 0.000 0.995 128 V HN 1.074 nan 8.190 nan 0.000 0.467 129 T N 3.303 117.906 114.554 0.081 0.000 2.907 129 T HA 0.619 4.969 4.350 0.000 0.000 0.292 129 T C -0.441 174.313 174.700 0.091 0.000 1.043 129 T CA -0.908 61.233 62.100 0.069 0.000 1.003 129 T CB 1.889 70.792 68.868 0.057 0.000 1.084 129 T HN 0.621 nan 8.240 nan 0.000 0.483 130 R N 1.253 121.791 120.500 0.063 0.000 2.459 130 R HA 0.359 4.699 4.340 0.000 0.000 0.281 130 R C -0.983 175.374 176.300 0.095 0.000 1.050 130 R CA -0.463 55.676 56.100 0.064 0.000 1.055 130 R CB 0.573 30.888 30.300 0.026 0.000 1.045 130 R HN 0.759 nan 8.270 nan 0.000 0.495 131 D N 4.138 124.615 120.400 0.128 0.000 2.469 131 D HA 0.057 4.697 4.640 0.000 0.000 0.251 131 D C 0.241 176.596 176.300 0.091 0.000 1.173 131 D CA -0.211 53.873 54.000 0.138 0.000 0.882 131 D CB 2.077 43.054 40.800 0.295 0.000 1.129 131 D HN 0.367 nan 8.370 nan 0.000 0.549 132 V N 3.574 123.519 119.914 0.051 0.000 2.871 132 V HA -0.122 3.998 4.120 0.000 0.000 0.256 132 V C 1.567 177.681 176.094 0.034 0.000 1.082 132 V CA 1.719 64.040 62.300 0.035 0.000 1.105 132 V CB 0.192 32.026 31.823 0.019 0.000 0.713 132 V HN 0.483 nan 8.190 nan 0.000 0.473 133 D N 0.111 120.530 120.400 0.032 0.000 2.149 133 D HA -0.035 4.605 4.640 0.000 0.000 0.201 133 D C 2.102 178.428 176.300 0.043 0.000 0.972 133 D CA 1.404 55.420 54.000 0.026 0.000 0.835 133 D CB -0.040 40.766 40.800 0.010 0.000 0.966 133 D HN 0.468 nan 8.370 nan 0.000 0.476 134 A N 0.504 123.370 122.820 0.077 0.000 1.877 134 A HA -0.165 4.155 4.320 0.000 0.000 0.216 134 A C 2.119 179.749 177.584 0.077 0.000 1.186 134 A CA 1.618 53.722 52.037 0.112 0.000 0.620 134 A CB -0.773 18.376 19.000 0.248 0.000 0.822 134 A HN 0.288 nan 8.150 nan 0.000 0.443 135 E N -0.367 119.872 120.200 0.065 0.000 2.171 135 E HA -0.216 4.134 4.350 0.000 0.000 0.197 135 E C 1.459 178.079 176.600 0.033 0.000 0.997 135 E CA 1.302 57.727 56.400 0.042 0.000 0.810 135 E CB -0.092 29.630 29.700 0.036 0.000 0.738 135 E HN 0.549 nan 8.360 nan 0.000 0.467 136 D N 0.265 120.684 120.400 0.032 0.000 2.110 136 D HA -0.071 4.569 4.640 0.000 0.000 0.202 136 D C 1.896 178.209 176.300 0.022 0.000 0.975 136 D CA 0.533 54.547 54.000 0.024 0.000 0.839 136 D CB -0.088 40.723 40.800 0.019 0.000 0.996 136 D HN 0.128 nan 8.370 nan 0.000 0.464 137 L N 1.004 122.242 121.223 0.025 0.000 2.456 137 L HA -0.070 4.270 4.340 0.000 0.000 0.224 137 L C 1.722 178.606 176.870 0.022 0.000 1.148 137 L CA 0.633 55.486 54.840 0.021 0.000 0.825 137 L CB -0.084 41.988 42.059 0.022 0.000 0.937 137 L HN 0.050 nan 8.230 nan 0.000 0.450 138 N N 0.289 119.005 118.700 0.025 0.000 2.376 138 N HA -0.030 4.710 4.740 0.000 0.000 0.177 138 N C 0.903 176.424 175.510 0.017 0.000 1.024 138 N CA 0.715 53.778 53.050 0.022 0.000 0.893 138 N CB 0.182 38.683 38.487 0.024 0.000 0.980 138 N HN 0.272 nan 8.380 nan 0.000 0.439 139 A N 1.096 123.926 122.820 0.017 0.000 2.667 139 A HA -0.160 4.160 4.320 0.000 0.000 0.298 139 A C 0.195 177.788 177.584 0.016 0.000 1.483 139 A CA 0.197 52.244 52.037 0.015 0.000 0.738 139 A CB -2.012 16.996 19.000 0.013 0.000 1.067 139 A HN 0.132 nan 8.150 nan 0.000 0.451 140 V N 1.347 121.272 119.914 0.018 0.000 2.715 140 V HA 0.368 4.488 4.120 0.000 0.000 0.299 140 V C -1.042 175.063 176.094 0.019 0.000 1.054 140 V CA -0.918 61.394 62.300 0.019 0.000 1.077 140 V CB 0.809 32.645 31.823 0.021 0.000 0.972 140 V HN 0.643 nan 8.190 nan 0.000 0.484 141 P HA 0.100 nan 4.420 nan 0.000 0.270 141 P C 0.464 177.779 177.300 0.024 0.000 1.221 141 P CA -0.188 62.925 63.100 0.020 0.000 0.788 141 P CB 0.415 32.127 31.700 0.020 0.000 0.904 142 R N 1.292 121.806 120.500 0.023 0.000 2.091 142 R HA -0.156 4.184 4.340 0.000 0.000 0.238 142 R C 1.432 177.749 176.300 0.029 0.000 1.136 142 R CA 1.877 57.991 56.100 0.025 0.000 0.959 142 R CB -0.563 29.750 30.300 0.022 0.000 0.856 142 R HN 0.399 nan 8.270 nan 0.000 0.437 143 Q N -0.090 119.729 119.800 0.033 0.000 2.247 143 Q HA 0.149 4.489 4.340 0.000 0.000 0.205 143 Q C -0.456 175.588 176.000 0.073 0.000 0.896 143 Q CA 0.305 56.134 55.803 0.042 0.000 0.950 143 Q CB 0.773 29.531 28.738 0.033 0.000 1.054 143 Q HN 0.142 nan 8.270 nan 0.000 0.482 144 T N 1.787 116.379 114.554 0.063 0.000 2.767 144 T HA 0.432 4.782 4.350 0.000 0.000 0.288 144 T C -0.025 174.716 174.700 0.068 0.000 0.963 144 T CA -0.281 61.864 62.100 0.076 0.000 1.019 144 T CB 0.917 69.812 68.868 0.046 0.000 0.923 144 T HN -0.039 nan 8.240 nan 0.000 0.468 145 I N 4.819 125.447 120.570 0.095 0.000 2.406 145 I HA 0.475 4.645 4.170 0.000 0.000 0.290 145 I C 0.226 176.361 176.117 0.030 0.000 0.999 145 I CA -0.769 60.564 61.300 0.056 0.000 1.124 145 I CB 1.284 39.309 38.000 0.042 0.000 1.289 145 I HN 0.555 nan 8.210 nan 0.000 0.441 151 V N 2.280 122.351 119.914 0.263 0.000 2.814 151 V HA -0.016 4.104 4.120 0.000 0.000 0.307 151 V C 0.494 176.606 176.094 0.030 0.000 1.089 151 V CA 0.659 63.022 62.300 0.105 0.000 1.212 151 V CB 0.483 32.325 31.823 0.033 0.000 0.912 151 V HN 0.555 nan 8.190 nan 0.000 0.497 152 R N 4.310 124.784 120.500 -0.043 0.000 2.421 152 R HA 0.125 4.465 4.340 0.000 0.000 0.305 152 R C 0.875 177.157 176.300 -0.030 0.000 1.039 152 R CA 0.461 56.543 56.100 -0.030 0.000 1.003 152 R CB 0.605 30.871 30.300 -0.057 0.000 0.959 152 R HN 0.901 nan 8.270 nan 0.000 0.427 153 S N 1.215 116.907 115.700 -0.014 0.000 2.452 153 S HA 0.043 4.513 4.470 0.000 0.000 0.225 153 S C 0.782 175.370 174.600 -0.019 0.000 1.057 153 S CA 0.650 58.840 58.200 -0.017 0.000 0.949 153 S CB 0.478 63.672 63.200 -0.010 0.000 0.836 153 S HN 0.719 nan 8.310 nan 0.000 0.518 154 S N 0.201 115.892 115.700 -0.016 0.000 3.019 154 S HA 0.445 4.915 4.470 0.000 0.000 0.258 154 S C 0.415 175.005 174.600 -0.017 0.000 1.082 154 S CA -0.083 58.106 58.200 -0.017 0.000 0.836 154 S CB 0.236 63.427 63.200 -0.015 0.000 0.834 154 S HN 0.446 nan 8.310 nan 0.000 0.457 155 A N 2.094 124.907 122.820 -0.012 0.000 2.454 155 A HA 0.652 4.972 4.320 0.000 0.000 0.260 155 A C 0.126 177.701 177.584 -0.014 0.000 1.106 155 A CA 0.461 52.490 52.037 -0.012 0.000 0.780 155 A CB 0.045 19.041 19.000 -0.007 0.000 1.044 155 A HN 0.262 nan 8.150 nan 0.000 0.498 156 T N 0.000 114.543 114.554 -0.018 0.000 3.816 156 T HA 0.000 4.350 4.350 0.000 0.000 0.228 156 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 156 T CB 0.000 68.853 68.868 -0.024 0.000 0.612 156 T HN 0.000 nan 8.240 nan 0.000 0.658