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 3fjp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKNLIWLKE VDSTQERLKE WNVSYGTALV ADRQTKXXXX XXXXXXXXEG DATA SEQUENCE GLYFSFLLNP KEFENLLQLP LVLGLSVSEA LEEITEIPFS LKWPNDVYFQ DATA SEQUENCE EKKVSGVLRE LSKDKLIVGI GINVNQREIP EEIKDRATTL YEITGKDWDR DATA SEQUENCE KEVLLKVLKR ISENLKKFKE KSFKEFKGKI ESKMLYLGEE VKLLGEGKIT DATA SEQUENCE GKLVGLSEKG GALILTEEGI KEILSGEFSL R 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 0.000 176.156 176.300 -0.240 0.000 1.140 1 M CA 0.000 55.223 55.300 -0.128 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 F N 1.271 121.180 119.950 -0.069 0.000 2.410 2 F HA 0.502 5.028 4.527 -0.002 0.000 0.334 2 F C 1.049 176.835 175.800 -0.024 0.000 1.134 2 F CA 0.177 58.139 58.000 -0.064 0.000 1.227 2 F CB 0.936 39.861 39.000 -0.124 0.000 1.194 2 F HN 0.596 nan 8.300 nan 0.000 0.571 3 K N 0.292 120.793 120.400 0.169 0.000 2.517 3 K HA 0.138 4.457 4.320 -0.002 0.000 0.210 3 K C -0.402 176.262 176.600 0.107 0.000 1.166 3 K CA -0.103 56.248 56.287 0.106 0.000 1.030 3 K CB 0.591 33.131 32.500 0.067 0.000 0.974 3 K HN 0.542 nan 8.250 nan 0.000 0.585 4 N N 0.870 119.652 118.700 0.138 0.000 2.493 4 N HA 0.243 4.982 4.740 -0.002 0.000 0.279 4 N C -1.661 173.918 175.510 0.115 0.000 1.082 4 N CA -0.298 52.822 53.050 0.117 0.000 0.963 4 N CB 1.384 39.941 38.487 0.117 0.000 1.627 4 N HN -0.091 nan 8.380 nan 0.000 0.499 5 L N 3.711 124.993 121.223 0.098 0.000 2.325 5 L HA 0.615 4.954 4.340 -0.002 0.000 0.278 5 L C -0.193 176.752 176.870 0.125 0.000 1.023 5 L CA -0.835 54.056 54.840 0.085 0.000 0.811 5 L CB 1.984 44.111 42.059 0.112 0.000 1.249 5 L HN 0.451 nan 8.230 nan 0.000 0.431 6 I N 2.111 122.750 120.570 0.115 0.000 2.390 6 I HA 0.209 4.378 4.170 -0.002 0.000 0.283 6 I C -0.967 175.246 176.117 0.161 0.000 1.016 6 I CA -0.279 61.115 61.300 0.157 0.000 1.151 6 I CB 1.350 39.452 38.000 0.171 0.000 1.293 6 I HN 0.531 nan 8.210 nan 0.000 0.458 7 W N 8.354 129.697 121.300 0.071 0.000 2.314 7 W HA 0.525 5.184 4.660 -0.001 0.000 0.310 7 W C -1.401 175.163 176.519 0.075 0.000 1.075 7 W CA -0.753 56.630 57.345 0.064 0.000 1.253 7 W CB 1.315 30.796 29.460 0.036 0.000 1.238 7 W HN 0.298 nan 8.180 nan 0.000 0.440 8 L N 6.083 127.526 121.223 0.366 0.000 2.325 8 L HA 0.300 4.639 4.340 -0.002 0.000 0.278 8 L C 1.466 178.571 176.870 0.392 0.000 1.023 8 L CA -0.469 54.559 54.840 0.312 0.000 0.811 8 L CB 1.700 43.865 42.059 0.176 0.000 1.249 8 L HN 0.341 nan 8.230 nan 0.000 0.431 9 K N 1.104 121.664 120.400 0.267 0.000 2.103 9 K HA -0.040 4.279 4.320 -0.002 0.000 0.204 9 K C -0.195 176.500 176.600 0.157 0.000 1.052 9 K CA 1.010 57.420 56.287 0.205 0.000 0.945 9 K CB 0.259 32.832 32.500 0.123 0.000 0.722 9 K HN 0.741 nan 8.250 nan 0.000 0.443 10 E N -1.530 118.745 120.200 0.125 0.000 2.388 10 E HA 0.498 4.847 4.350 -0.002 0.000 0.280 10 E C -1.516 175.120 176.600 0.060 0.000 1.019 10 E CA -1.019 55.428 56.400 0.078 0.000 0.806 10 E CB 1.995 31.728 29.700 0.055 0.000 1.246 10 E HN -0.149 nan 8.360 nan 0.000 0.443 11 V N 1.158 121.083 119.914 0.017 0.000 3.300 11 V HA 0.173 4.292 4.120 -0.002 0.000 0.289 11 V C -0.598 175.464 176.094 -0.053 0.000 1.533 11 V CA 0.064 62.362 62.300 -0.004 0.000 1.059 11 V CB 2.131 33.947 31.823 -0.012 0.000 1.161 11 V HN 0.992 nan 8.190 nan 0.000 0.462 12 D N 1.970 122.329 120.400 -0.068 0.000 2.097 12 D HA 0.066 4.705 4.640 -0.002 0.000 0.195 12 D C 0.697 176.920 176.300 -0.128 0.000 0.989 12 D CA 1.889 55.834 54.000 -0.090 0.000 0.827 12 D CB -0.012 40.737 40.800 -0.084 0.000 0.966 12 D HN 0.979 nan 8.370 nan 0.000 0.456 13 S N -2.066 113.545 115.700 -0.149 0.000 2.586 13 S HA 0.299 4.768 4.470 -0.002 0.000 0.296 13 S C 0.588 175.080 174.600 -0.179 0.000 1.120 13 S CA -0.010 58.090 58.200 -0.168 0.000 0.927 13 S CB 0.749 63.854 63.200 -0.158 0.000 1.114 13 S HN 0.231 nan 8.310 nan 0.000 0.453 14 T N 1.860 116.322 114.554 -0.153 0.000 2.867 14 T HA -0.084 4.265 4.350 -0.002 0.000 0.268 14 T C 1.585 176.187 174.700 -0.163 0.000 1.057 14 T CA 1.098 63.114 62.100 -0.139 0.000 1.136 14 T CB -0.321 68.503 68.868 -0.073 0.000 0.874 14 T HN 0.566 nan 8.240 nan 0.000 0.466 15 Q N 0.968 120.670 119.800 -0.163 0.000 2.020 15 Q HA -0.083 4.256 4.340 -0.002 0.000 0.202 15 Q C 2.385 178.279 176.000 -0.176 0.000 0.982 15 Q CA 1.937 57.642 55.803 -0.163 0.000 0.838 15 Q CB -0.578 28.067 28.738 -0.156 0.000 0.899 15 Q HN 0.617 nan 8.270 nan 0.000 0.423 16 E N 0.537 120.624 120.200 -0.189 0.000 2.070 16 E HA -0.197 4.152 4.350 -0.002 0.000 0.197 16 E C 1.927 178.345 176.600 -0.304 0.000 1.004 16 E CA 1.237 57.514 56.400 -0.206 0.000 0.805 16 E CB 0.096 29.681 29.700 -0.191 0.000 0.744 16 E HN 0.034 nan 8.360 nan 0.000 0.451 17 R N -0.162 120.089 120.500 -0.416 0.000 2.081 17 R HA -0.015 4.324 4.340 -0.002 0.000 0.235 17 R C 2.360 178.331 176.300 -0.547 0.000 1.131 17 R CA 0.906 56.554 56.100 -0.753 0.000 0.960 17 R CB -0.887 28.921 30.300 -0.819 0.000 0.856 17 R HN 0.330 nan 8.270 nan 0.000 0.436 18 L N 0.390 121.453 121.223 -0.266 0.000 2.376 18 L HA -0.073 4.266 4.340 -0.002 0.000 0.219 18 L C 2.080 178.908 176.870 -0.070 0.000 1.133 18 L CA 0.953 55.733 54.840 -0.100 0.000 0.816 18 L CB -0.240 41.794 42.059 -0.040 0.000 0.933 18 L HN 0.191 nan 8.230 nan 0.000 0.449 19 K N 0.349 120.677 120.400 -0.120 0.000 2.007 19 K HA -0.166 4.153 4.320 -0.002 0.000 0.206 19 K C 1.933 178.505 176.600 -0.047 0.000 1.047 19 K CA 1.421 57.663 56.287 -0.074 0.000 0.937 19 K CB 0.063 32.510 32.500 -0.089 0.000 0.718 19 K HN 0.272 nan 8.250 nan 0.000 0.438 20 E N -0.798 119.334 120.200 -0.115 0.000 2.112 20 E HA -0.083 4.266 4.350 -0.002 0.000 0.190 20 E C 0.023 176.748 176.600 0.209 0.000 0.979 20 E CA 0.576 56.966 56.400 -0.016 0.000 0.814 20 E CB 0.115 29.755 29.700 -0.100 0.000 0.762 20 E HN 0.169 nan 8.360 nan 0.000 0.460 21 W N 0.869 122.176 121.300 0.012 0.000 2.448 21 W HA 0.303 4.962 4.660 -0.003 0.000 0.339 21 W C 0.124 176.654 176.519 0.018 0.000 1.124 21 W CA -1.451 55.903 57.345 0.016 0.000 1.262 21 W CB -0.075 29.398 29.460 0.021 0.000 1.251 21 W HN -0.110 nan 8.180 nan 0.000 0.597 22 N N 1.274 120.123 118.700 0.249 0.000 3.301 22 N HA 0.284 5.023 4.740 -0.002 0.000 0.289 22 N C -0.473 175.108 175.510 0.118 0.000 1.343 22 N CA -0.068 53.063 53.050 0.136 0.000 1.136 22 N CB 0.177 38.709 38.487 0.074 0.000 1.402 22 N HN 0.054 nan 8.380 nan 0.000 0.516 23 V N 0.462 120.477 119.914 0.168 0.000 3.503 23 V HA 0.156 4.275 4.120 -0.002 0.000 0.300 23 V C 0.638 176.786 176.094 0.089 0.000 1.099 23 V CA -0.121 62.271 62.300 0.152 0.000 1.117 23 V CB 1.378 33.326 31.823 0.210 0.000 1.122 23 V HN 0.428 nan 8.190 nan 0.000 0.476 24 S N -0.949 114.805 115.700 0.090 0.000 2.568 24 S HA 0.629 5.098 4.470 -0.002 0.000 0.302 24 S C -0.996 173.707 174.600 0.172 0.000 1.082 24 S CA -0.539 57.673 58.200 0.020 0.000 1.009 24 S CB 1.042 64.241 63.200 -0.001 0.000 1.069 24 S HN 0.415 nan 8.310 nan 0.000 0.500 25 Y N 1.288 121.645 120.300 0.095 0.000 2.861 25 Y HA 0.233 4.782 4.550 -0.002 0.000 0.344 25 Y C 1.907 177.842 175.900 0.057 0.000 1.272 25 Y CA 1.105 59.257 58.100 0.086 0.000 1.502 25 Y CB -0.698 37.792 38.460 0.050 0.000 1.333 25 Y HN 1.068 nan 8.280 nan 0.000 0.634 26 G N 0.703 109.600 108.800 0.161 0.000 2.234 26 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.260 26 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.260 26 G C 0.271 175.335 174.900 0.274 0.000 0.987 26 G CA 0.385 45.519 45.100 0.057 0.000 0.625 26 G HN 0.725 nan 8.290 nan 0.000 0.532 27 T N 1.509 116.249 114.554 0.311 0.000 2.767 27 T HA 0.665 5.014 4.350 -0.002 0.000 0.288 27 T C 0.361 175.280 174.700 0.364 0.000 0.963 27 T CA 0.553 62.830 62.100 0.296 0.000 1.019 27 T CB 1.573 70.577 68.868 0.227 0.000 0.923 27 T HN 1.235 nan 8.240 nan 0.000 0.468 28 A N 3.549 126.506 122.820 0.229 0.000 2.292 28 A HA 0.717 5.036 4.320 -0.002 0.000 0.319 28 A C -0.595 177.043 177.584 0.089 0.000 1.206 28 A CA -0.664 51.449 52.037 0.126 0.000 0.835 28 A CB 0.480 19.328 19.000 -0.253 0.000 1.164 28 A HN 0.724 nan 8.150 nan 0.000 0.505 29 L N 3.940 125.245 121.223 0.135 0.000 2.265 29 L HA 0.602 4.941 4.340 -0.002 0.000 0.289 29 L C -0.803 176.070 176.870 0.006 0.000 1.033 29 L CA -0.026 54.860 54.840 0.076 0.000 0.814 29 L CB 1.405 43.524 42.059 0.099 0.000 1.203 29 L HN 0.425 nan 8.230 nan 0.000 0.423 30 V N 4.443 124.261 119.914 -0.161 0.000 2.555 30 V HA 0.913 5.032 4.120 -0.002 0.000 0.302 30 V C -0.053 175.816 176.094 -0.375 0.000 1.038 30 V CA -0.441 61.617 62.300 -0.404 0.000 0.887 30 V CB 1.440 32.601 31.823 -1.103 0.000 0.991 30 V HN 0.901 nan 8.190 nan 0.000 0.434 31 A N 2.104 124.818 122.820 -0.176 0.000 2.414 31 A HA 0.666 4.985 4.320 -0.002 0.000 0.306 31 A C 0.181 177.879 177.584 0.189 0.000 1.054 31 A CA -0.477 51.569 52.037 0.015 0.000 0.724 31 A CB 1.368 20.398 19.000 0.049 0.000 1.267 31 A HN 0.732 nan 8.150 nan 0.000 0.418 32 D N 0.264 120.847 120.400 0.305 0.000 2.224 32 D HA 0.038 4.677 4.640 -0.002 0.000 0.205 32 D C 0.643 177.132 176.300 0.314 0.000 0.965 32 D CA 1.381 55.595 54.000 0.357 0.000 0.852 32 D CB 0.237 41.240 40.800 0.337 0.000 0.947 32 D HN 0.552 nan 8.370 nan 0.000 0.494 33 R N -0.401 120.223 120.500 0.207 0.000 2.604 33 R HA 0.227 4.566 4.340 -0.002 0.000 0.261 33 R C -1.479 174.776 176.300 -0.076 0.000 1.080 33 R CA -0.490 55.656 56.100 0.076 0.000 0.917 33 R CB 1.404 31.747 30.300 0.072 0.000 1.252 33 R HN -0.151 nan 8.270 nan 0.000 0.456 34 Q N 0.595 120.233 119.800 -0.270 0.000 2.306 34 Q HA 0.336 4.675 4.340 -0.002 0.000 0.265 34 Q C -0.642 175.256 176.000 -0.169 0.000 1.022 34 Q CA -0.746 54.908 55.803 -0.248 0.000 0.853 34 Q CB 2.502 31.008 28.738 -0.387 0.000 1.327 34 Q HN 0.637 nan 8.270 nan 0.000 0.449 35 T N 0.360 114.843 114.554 -0.118 0.000 3.355 35 T HA 0.365 4.714 4.350 -0.002 0.000 0.376 35 T C -0.309 174.337 174.700 -0.090 0.000 1.683 35 T CA -0.802 61.248 62.100 -0.084 0.000 1.269 35 T CB 0.068 68.905 68.868 -0.050 0.000 1.158 35 T HN 0.431 nan 8.240 nan 0.000 0.703 50 G N 1.546 110.399 108.800 0.089 0.000 2.175 50 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.244 50 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.244 50 G C 0.594 175.531 174.900 0.062 0.000 0.982 50 G CA 0.281 45.420 45.100 0.065 0.000 0.641 50 G HN 0.877 nan 8.290 nan 0.000 0.527 51 G N -0.826 108.026 108.800 0.086 0.000 2.522 51 G HA2 0.718 4.677 3.960 -0.002 0.000 0.304 51 G HA3 0.718 4.677 3.960 -0.002 0.000 0.304 51 G C -0.779 173.980 174.900 -0.235 0.000 1.210 51 G CA -0.255 44.798 45.100 -0.078 0.000 0.960 51 G HN 1.120 nan 8.290 nan 0.000 0.497 52 L N 0.118 120.953 121.223 -0.647 0.000 2.404 52 L HA 0.652 4.991 4.340 -0.002 0.000 0.272 52 L C -1.781 174.657 176.870 -0.720 0.000 0.980 52 L CA -0.972 53.605 54.840 -0.438 0.000 0.836 52 L CB 1.265 43.232 42.059 -0.152 0.000 1.238 52 L HN 0.500 nan 8.230 nan 0.000 0.408 53 Y N 5.818 126.142 120.300 0.040 0.000 2.425 53 Y HA 0.763 5.312 4.550 -0.001 0.000 0.344 53 Y C -0.500 175.434 175.900 0.057 0.000 0.969 53 Y CA -0.843 57.249 58.100 -0.013 0.000 1.052 53 Y CB 1.746 40.164 38.460 -0.070 0.000 1.215 53 Y HN 0.535 nan 8.280 nan 0.000 0.451 54 F N -1.328 118.597 119.950 -0.041 0.000 2.668 54 F HA 0.884 5.411 4.527 -0.001 0.000 0.309 54 F C -1.105 174.672 175.800 -0.039 0.000 1.117 54 F CA -1.259 56.688 58.000 -0.088 0.000 0.951 54 F CB 1.576 40.472 39.000 -0.173 0.000 1.323 54 F HN 0.259 nan 8.300 nan 0.000 0.451 55 S N 1.142 116.904 115.700 0.103 0.000 2.549 55 S HA 0.875 5.344 4.470 -0.002 0.000 0.280 55 S C -1.428 173.303 174.600 0.218 0.000 1.109 55 S CA -0.655 57.526 58.200 -0.032 0.000 0.905 55 S CB 1.902 65.044 63.200 -0.096 0.000 1.081 55 S HN 0.809 nan 8.310 nan 0.000 0.477 56 F N -0.293 119.713 119.950 0.094 0.000 2.715 56 F HA 0.752 5.278 4.527 -0.001 0.000 0.318 56 F C -1.819 174.061 175.800 0.133 0.000 1.141 56 F CA -1.421 56.693 58.000 0.190 0.000 0.950 56 F CB 0.739 39.976 39.000 0.395 0.000 1.374 56 F HN 0.326 nan 8.300 nan 0.000 0.477 57 L N 2.636 124.093 121.223 0.391 0.000 2.309 57 L HA 0.618 4.957 4.340 -0.002 0.000 0.282 57 L C -0.644 176.326 176.870 0.168 0.000 1.036 57 L CA -0.721 54.271 54.840 0.253 0.000 0.806 57 L CB 1.713 44.030 42.059 0.430 0.000 1.220 57 L HN 0.592 nan 8.230 nan 0.000 0.429 58 L N 1.908 123.123 121.223 -0.013 0.000 2.286 58 L HA 0.449 4.788 4.340 -0.002 0.000 0.265 58 L C -0.093 176.656 176.870 -0.202 0.000 1.012 58 L CA -0.942 53.817 54.840 -0.135 0.000 0.818 58 L CB 1.841 43.844 42.059 -0.094 0.000 1.337 58 L HN 0.487 nan 8.230 nan 0.000 0.438 59 N N 1.285 119.879 118.700 -0.177 0.000 2.405 59 N HA 0.144 4.883 4.740 -0.002 0.000 0.260 59 N C -1.993 173.599 175.510 0.137 0.000 1.152 59 N CA -1.667 51.360 53.050 -0.038 0.000 0.948 59 N CB 1.208 39.654 38.487 -0.070 0.000 1.111 59 N HN 0.188 nan 8.380 nan 0.000 0.485 60 P HA -0.087 nan 4.420 nan 0.000 0.221 60 P C 0.573 177.921 177.300 0.079 0.000 1.145 60 P CA 1.177 64.345 63.100 0.114 0.000 0.795 60 P CB 0.431 32.179 31.700 0.080 0.000 0.775 61 K N -0.347 120.073 120.400 0.032 0.000 2.167 61 K HA -0.035 4.284 4.320 -0.002 0.000 0.203 61 K C 1.884 178.412 176.600 -0.121 0.000 1.052 61 K CA 0.890 57.161 56.287 -0.026 0.000 0.956 61 K CB -0.521 31.965 32.500 -0.024 0.000 0.735 61 K HN 0.147 nan 8.250 nan 0.000 0.451 62 E N -0.616 119.456 120.200 -0.213 0.000 2.418 62 E HA -0.045 4.304 4.350 -0.002 0.000 0.197 62 E C -0.429 175.594 176.600 -0.962 0.000 1.026 62 E CA 0.748 56.775 56.400 -0.622 0.000 0.862 62 E CB 0.212 29.419 29.700 -0.822 0.000 0.799 62 E HN 0.248 nan 8.360 nan 0.000 0.518 63 F N 0.270 120.192 119.950 -0.047 0.000 2.627 63 F HA 0.214 4.740 4.527 -0.002 0.000 0.344 63 F C 1.083 176.884 175.800 0.001 0.000 1.505 63 F CA -0.479 57.519 58.000 -0.004 0.000 1.111 63 F CB 0.664 39.688 39.000 0.041 0.000 1.585 63 F HN -0.185 nan 8.300 nan 0.000 0.582 64 E N -0.354 119.891 120.200 0.075 0.000 2.072 64 E HA -0.108 4.241 4.350 -0.002 0.000 0.190 64 E C 0.682 177.317 176.600 0.058 0.000 0.982 64 E CA 0.407 56.837 56.400 0.050 0.000 0.803 64 E CB -0.049 29.654 29.700 0.006 0.000 0.755 64 E HN 0.248 nan 8.360 nan 0.000 0.453 65 N N 1.664 120.405 118.700 0.068 0.000 2.427 65 N HA -0.038 4.701 4.740 -0.002 0.000 0.269 65 N C -0.141 175.414 175.510 0.075 0.000 1.235 65 N CA 0.248 53.332 53.050 0.057 0.000 0.934 65 N CB 0.466 38.985 38.487 0.052 0.000 1.121 65 N HN 0.092 nan 8.380 nan 0.000 0.480 66 L N 3.808 125.049 121.223 0.029 0.000 2.928 66 L HA 0.159 4.498 4.340 -0.002 0.000 0.246 66 L C 0.929 177.773 176.870 -0.043 0.000 1.239 66 L CA -0.154 54.690 54.840 0.007 0.000 1.035 66 L CB 0.231 42.285 42.059 -0.008 0.000 1.360 66 L HN 0.427 nan 8.230 nan 0.000 0.529 67 L N -0.948 120.246 121.223 -0.047 0.000 2.467 67 L HA 0.117 4.456 4.340 -0.002 0.000 0.213 67 L C 2.258 179.063 176.870 -0.109 0.000 1.053 67 L CA 1.414 56.207 54.840 -0.078 0.000 0.847 67 L CB -0.036 42.020 42.059 -0.005 0.000 1.075 67 L HN 0.208 nan 8.230 nan 0.000 0.479 68 Q N -0.943 118.760 119.800 -0.162 0.000 2.079 68 Q HA -0.202 4.137 4.340 -0.002 0.000 0.200 68 Q C 2.054 178.005 176.000 -0.082 0.000 0.974 68 Q CA 1.595 57.212 55.803 -0.311 0.000 0.840 68 Q CB -0.198 28.283 28.738 -0.428 0.000 0.898 68 Q HN 0.332 nan 8.270 nan 0.000 0.430 69 L N 1.297 122.540 121.223 0.033 0.000 1.970 69 L HA -0.127 4.212 4.340 -0.002 0.000 0.212 69 L C -1.008 175.804 176.870 -0.096 0.000 1.071 69 L CA 2.099 56.951 54.840 0.020 0.000 0.751 69 L CB -1.244 40.834 42.059 0.032 0.000 0.889 69 L HN 0.048 nan 8.230 nan 0.000 0.432 70 P HA -0.157 nan 4.420 nan 0.000 0.218 70 P C 2.080 179.317 177.300 -0.106 0.000 1.148 70 P CA 1.528 64.549 63.100 -0.132 0.000 0.822 70 P CB -0.067 31.536 31.700 -0.161 0.000 0.784 71 L N -1.560 119.622 121.223 -0.067 0.000 2.109 71 L HA -0.108 4.231 4.340 -0.002 0.000 0.207 71 L C 2.274 179.120 176.870 -0.040 0.000 1.086 71 L CA 1.118 55.960 54.840 0.003 0.000 0.760 71 L CB -0.899 41.249 42.059 0.148 0.000 0.910 71 L HN -0.143 nan 8.230 nan 0.000 0.437 72 V N -0.120 119.717 119.914 -0.129 0.000 2.548 72 V HA -0.221 3.898 4.120 -0.002 0.000 0.249 72 V C 2.322 178.270 176.094 -0.242 0.000 1.055 72 V CA 1.231 63.325 62.300 -0.343 0.000 1.065 72 V CB -0.263 31.158 31.823 -0.670 0.000 0.681 72 V HN 0.338 nan 8.190 nan 0.000 0.462 73 L N 0.397 121.529 121.223 -0.151 0.000 2.056 73 L HA -0.051 4.288 4.340 -0.002 0.000 0.207 73 L C 2.664 179.494 176.870 -0.067 0.000 1.078 73 L CA 1.767 56.558 54.840 -0.082 0.000 0.749 73 L CB -1.128 40.889 42.059 -0.071 0.000 0.901 73 L HN 0.456 nan 8.230 nan 0.000 0.433 74 G N 0.193 108.950 108.800 -0.072 0.000 2.421 74 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.216 74 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.216 74 G C 1.552 176.431 174.900 -0.035 0.000 1.171 74 G CA 0.770 45.841 45.100 -0.048 0.000 0.775 74 G HN 0.192 nan 8.290 nan 0.000 0.543 75 L N 1.613 122.810 121.223 -0.043 0.000 1.978 75 L HA -0.186 4.153 4.340 -0.002 0.000 0.218 75 L C 2.981 179.833 176.870 -0.030 0.000 1.075 75 L CA 2.808 57.629 54.840 -0.031 0.000 0.767 75 L CB -0.959 41.061 42.059 -0.064 0.000 0.890 75 L HN 0.231 nan 8.230 nan 0.000 0.434 76 S N -1.119 114.545 115.700 -0.060 0.000 2.380 76 S HA -0.222 4.247 4.470 -0.002 0.000 0.229 76 S C 1.971 176.557 174.600 -0.024 0.000 1.043 76 S CA 1.596 59.777 58.200 -0.030 0.000 1.038 76 S CB -0.783 62.403 63.200 -0.024 0.000 0.872 76 S HN 0.390 nan 8.310 nan 0.000 0.456 77 V N 2.323 122.215 119.914 -0.037 0.000 2.427 77 V HA -0.163 3.955 4.120 -0.002 0.000 0.248 77 V C 2.739 178.764 176.094 -0.115 0.000 1.051 77 V CA 1.889 64.147 62.300 -0.070 0.000 1.048 77 V CB -1.058 30.713 31.823 -0.087 0.000 0.666 77 V HN 0.720 nan 8.190 nan 0.000 0.456 78 S N -0.063 115.596 115.700 -0.067 0.000 2.371 78 S HA -0.212 4.257 4.470 -0.002 0.000 0.224 78 S C 1.801 176.427 174.600 0.044 0.000 1.029 78 S CA 1.420 59.608 58.200 -0.020 0.000 0.978 78 S CB -0.467 62.786 63.200 0.089 0.000 0.833 78 S HN 0.678 nan 8.310 nan 0.000 0.466 79 E N 1.999 122.218 120.200 0.032 0.000 2.070 79 E HA -0.118 4.231 4.350 -0.002 0.000 0.197 79 E C 2.457 179.064 176.600 0.012 0.000 1.004 79 E CA 1.270 57.693 56.400 0.039 0.000 0.805 79 E CB -0.505 29.217 29.700 0.036 0.000 0.744 79 E HN 0.710 nan 8.360 nan 0.000 0.451 80 A N 1.007 123.812 122.820 -0.026 0.000 1.877 80 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 80 A C 2.196 179.726 177.584 -0.090 0.000 1.186 80 A CA 1.163 53.168 52.037 -0.053 0.000 0.620 80 A CB -0.643 18.317 19.000 -0.067 0.000 0.822 80 A HN 0.143 nan 8.150 nan 0.000 0.443 81 L N -0.982 120.154 121.223 -0.146 0.000 2.201 81 L HA -0.144 4.195 4.340 -0.002 0.000 0.212 81 L C 2.566 179.433 176.870 -0.004 0.000 1.105 81 L CA 1.621 56.329 54.840 -0.220 0.000 0.775 81 L CB -0.385 41.305 42.059 -0.614 0.000 0.913 81 L HN 0.628 nan 8.230 nan 0.000 0.440 82 E N 0.538 120.808 120.200 0.116 0.000 2.076 82 E HA -0.188 4.161 4.350 -0.002 0.000 0.190 82 E C 1.950 178.566 176.600 0.027 0.000 0.979 82 E CA 0.722 57.202 56.400 0.134 0.000 0.807 82 E CB 0.137 29.932 29.700 0.159 0.000 0.761 82 E HN 0.425 nan 8.360 nan 0.000 0.454 83 E N 0.382 120.587 120.200 0.008 0.000 2.097 83 E HA -0.207 4.142 4.350 -0.002 0.000 0.196 83 E C 2.137 178.721 176.600 -0.027 0.000 1.000 83 E CA 1.317 57.716 56.400 -0.002 0.000 0.804 83 E CB -0.066 29.634 29.700 -0.001 0.000 0.740 83 E HN 0.438 nan 8.360 nan 0.000 0.454 84 I N 0.427 120.942 120.570 -0.091 0.000 2.406 84 I HA -0.157 4.012 4.170 -0.002 0.000 0.249 84 I C 2.550 178.493 176.117 -0.289 0.000 1.122 84 I CA 1.442 62.645 61.300 -0.161 0.000 1.431 84 I CB -0.032 37.807 38.000 -0.268 0.000 1.087 84 I HN 0.206 nan 8.210 nan 0.000 0.424 85 T N -4.087 110.264 114.554 -0.337 0.000 2.969 85 T HA 0.195 4.544 4.350 -0.002 0.000 0.250 85 T C 0.836 175.501 174.700 -0.058 0.000 1.021 85 T CA 0.151 62.019 62.100 -0.387 0.000 1.003 85 T CB 0.411 68.980 68.868 -0.498 0.000 1.040 85 T HN 0.351 nan 8.240 nan 0.000 0.492 86 E N 0.094 120.275 120.200 -0.033 0.000 4.155 86 E HA -0.122 4.227 4.350 -0.002 0.000 0.367 86 E C -0.588 175.990 176.600 -0.036 0.000 0.631 86 E CA 0.571 56.970 56.400 -0.002 0.000 1.351 86 E CB -1.358 28.358 29.700 0.027 0.000 1.759 86 E HN 0.441 nan 8.360 nan 0.000 0.401 87 I N 2.239 122.750 120.570 -0.099 0.000 2.474 87 I HA 0.210 4.379 4.170 -0.002 0.000 0.287 87 I C -1.884 174.066 176.117 -0.277 0.000 1.048 87 I CA -2.215 58.928 61.300 -0.263 0.000 1.383 87 I CB -0.390 37.261 38.000 -0.582 0.000 1.412 87 I HN -0.159 nan 8.210 nan 0.000 0.531 88 P HA 0.496 nan 4.420 nan 0.000 0.284 88 P C -1.158 176.012 177.300 -0.216 0.000 1.258 88 P CA -0.303 62.749 63.100 -0.079 0.000 0.824 88 P CB 0.925 32.623 31.700 -0.002 0.000 1.038 89 F N -0.673 119.357 119.950 0.133 0.000 2.603 89 F HA 0.457 4.983 4.527 -0.001 0.000 0.317 89 F C 0.617 176.474 175.800 0.094 0.000 1.066 89 F CA -0.362 57.736 58.000 0.163 0.000 0.941 89 F CB 2.000 41.070 39.000 0.115 0.000 1.291 89 F HN 0.114 nan 8.300 nan 0.000 0.472 90 S N 1.446 117.324 115.700 0.296 0.000 2.681 90 S HA 0.732 5.201 4.470 -0.002 0.000 0.299 90 S C -0.938 173.748 174.600 0.143 0.000 1.113 90 S CA -0.770 57.516 58.200 0.143 0.000 1.013 90 S CB 1.313 64.537 63.200 0.041 0.000 1.076 90 S HN 0.349 nan 8.310 nan 0.000 0.534 91 L N 1.764 123.019 121.223 0.054 0.000 2.322 91 L HA 0.533 4.872 4.340 -0.002 0.000 0.281 91 L C -0.137 176.698 176.870 -0.059 0.000 1.014 91 L CA -0.651 54.211 54.840 0.036 0.000 0.815 91 L CB 1.483 43.575 42.059 0.055 0.000 1.247 91 L HN 0.500 nan 8.230 nan 0.000 0.421 92 K N 2.405 122.729 120.400 -0.127 0.000 2.227 92 K HA 0.182 4.501 4.320 -0.002 0.000 0.280 92 K C -1.013 175.581 176.600 -0.009 0.000 1.041 92 K CA -0.547 55.608 56.287 -0.220 0.000 0.905 92 K CB 1.109 33.293 32.500 -0.527 0.000 1.068 92 K HN 0.490 nan 8.250 nan 0.000 0.470 93 W N 7.835 129.108 121.300 -0.044 0.000 2.287 93 W HA 0.226 4.885 4.660 -0.001 0.000 0.313 93 W C -1.817 174.705 176.519 0.005 0.000 1.267 93 W CA -1.700 55.664 57.345 0.031 0.000 1.201 93 W CB 1.117 30.655 29.460 0.130 0.000 1.196 93 W HN 0.550 nan 8.180 nan 0.000 0.536 94 P HA 0.084 nan 4.420 nan 0.000 0.264 94 P C -0.446 176.541 177.300 -0.522 0.000 1.259 94 P CA 0.843 63.190 63.100 -1.255 0.000 0.841 94 P CB 0.633 31.398 31.700 -1.559 0.000 1.232 95 N N -2.125 116.394 118.700 -0.301 0.000 1.986 95 N HA 0.099 4.838 4.740 -0.002 0.000 0.227 95 N C -0.222 175.244 175.510 -0.074 0.000 1.387 95 N CA -0.242 52.701 53.050 -0.180 0.000 0.810 95 N CB 0.028 38.398 38.487 -0.196 0.000 1.140 95 N HN -0.179 nan 8.380 nan 0.000 0.504 96 D N 0.063 120.464 120.400 0.001 0.000 2.506 96 D HA 0.489 5.128 4.640 -0.002 0.000 0.254 96 D C -0.513 175.898 176.300 0.184 0.000 1.089 96 D CA -0.512 53.560 54.000 0.120 0.000 1.050 96 D CB 2.213 43.194 40.800 0.300 0.000 1.221 96 D HN -0.195 nan 8.370 nan 0.000 0.589 97 V N 1.035 121.078 119.914 0.216 0.000 2.555 97 V HA 0.379 4.498 4.120 -0.002 0.000 0.302 97 V C -1.109 175.197 176.094 0.352 0.000 1.038 97 V CA -0.648 61.781 62.300 0.215 0.000 0.887 97 V CB 1.143 32.971 31.823 0.008 0.000 0.991 97 V HN 0.378 nan 8.190 nan 0.000 0.434 98 Y N 2.995 123.373 120.300 0.130 0.000 2.499 98 Y HA 0.610 5.159 4.550 -0.002 0.000 0.347 98 Y C -0.644 175.482 175.900 0.375 0.000 0.987 98 Y CA -1.581 56.625 58.100 0.176 0.000 1.044 98 Y CB 2.100 40.593 38.460 0.055 0.000 1.245 98 Y HN 0.607 nan 8.280 nan 0.000 0.461 99 F N 4.277 124.396 119.950 0.281 0.000 2.361 99 F HA 0.427 4.953 4.527 -0.002 0.000 0.364 99 F C 0.246 176.111 175.800 0.109 0.000 1.117 99 F CA -0.474 57.621 58.000 0.157 0.000 1.071 99 F CB -0.015 39.029 39.000 0.074 0.000 1.188 99 F HN 0.820 nan 8.300 nan 0.000 0.464 100 Q N 2.294 121.841 119.800 -0.421 0.000 1.308 100 Q HA -0.273 4.066 4.340 -0.002 0.000 0.337 100 Q C 0.179 176.205 176.000 0.043 0.000 0.978 100 Q CA 1.680 57.317 55.803 -0.277 0.000 0.716 100 Q CB -0.687 27.812 28.738 -0.399 0.000 4.272 100 Q HN 0.676 nan 8.270 nan 0.000 0.541 101 E N 1.600 121.859 120.200 0.098 0.000 2.368 101 E HA 0.113 4.462 4.350 -0.002 0.000 0.188 101 E C -0.628 176.153 176.600 0.302 0.000 1.061 101 E CA 0.313 56.867 56.400 0.257 0.000 0.933 101 E CB 0.192 30.021 29.700 0.215 0.000 1.091 101 E HN 0.149 nan 8.360 nan 0.000 0.458 102 K N 1.514 122.014 120.400 0.167 0.000 2.323 102 K HA 0.252 4.571 4.320 -0.002 0.000 0.259 102 K C -0.236 176.098 176.600 -0.443 0.000 0.947 102 K CA -0.607 55.645 56.287 -0.059 0.000 0.819 102 K CB 2.241 34.769 32.500 0.047 0.000 1.109 102 K HN -0.154 nan 8.250 nan 0.000 0.429 103 K N 2.367 122.262 120.400 -0.841 0.000 2.416 103 K HA 0.036 4.355 4.320 -0.002 0.000 0.283 103 K C 0.295 176.686 176.600 -0.349 0.000 1.037 103 K CA -0.050 55.644 56.287 -0.989 0.000 0.995 103 K CB 0.843 32.944 32.500 -0.665 0.000 0.938 103 K HN 0.417 nan 8.250 nan 0.000 0.475 104 V N 2.466 122.249 119.914 -0.217 0.000 3.523 104 V HA 0.120 4.239 4.120 -0.002 0.000 0.255 104 V C -0.413 175.600 176.094 -0.136 0.000 1.226 104 V CA 0.736 62.974 62.300 -0.103 0.000 1.092 104 V CB 0.920 32.732 31.823 -0.019 0.000 0.817 104 V HN 0.802 nan 8.190 nan 0.000 0.458 105 S N -0.784 114.836 115.700 -0.134 0.000 2.566 105 S HA 0.690 5.159 4.470 -0.002 0.000 0.273 105 S C -0.296 174.255 174.600 -0.080 0.000 1.157 105 S CA 0.053 58.179 58.200 -0.123 0.000 0.938 105 S CB 1.424 64.530 63.200 -0.156 0.000 1.087 105 S HN 0.530 nan 8.310 nan 0.000 0.474 106 G N 1.996 110.746 108.800 -0.083 0.000 2.367 106 G HA2 0.623 4.582 3.960 -0.002 0.000 0.314 106 G HA3 0.623 4.582 3.960 -0.002 0.000 0.314 106 G C -1.168 173.662 174.900 -0.116 0.000 1.130 106 G CA -0.483 44.574 45.100 -0.071 0.000 0.864 106 G HN 0.802 nan 8.290 nan 0.000 0.486 107 V N 2.846 122.693 119.914 -0.113 0.000 2.487 107 V HA 0.551 4.670 4.120 -0.002 0.000 0.298 107 V C -0.731 175.264 176.094 -0.164 0.000 1.028 107 V CA -0.755 61.453 62.300 -0.154 0.000 0.860 107 V CB 1.421 33.162 31.823 -0.136 0.000 0.991 107 V HN 0.626 nan 8.190 nan 0.000 0.427 108 L N 5.151 126.254 121.223 -0.200 0.000 2.388 108 L HA 0.778 5.117 4.340 -0.002 0.000 0.264 108 L C -0.609 176.129 176.870 -0.220 0.000 0.998 108 L CA -0.485 54.241 54.840 -0.191 0.000 0.817 108 L CB 1.930 43.885 42.059 -0.175 0.000 1.338 108 L HN 0.736 nan 8.230 nan 0.000 0.414 109 R N 3.463 123.850 120.500 -0.188 0.000 2.538 109 R HA 0.551 4.890 4.340 -0.002 0.000 0.292 109 R C -1.704 174.511 176.300 -0.143 0.000 1.008 109 R CA -0.325 55.663 56.100 -0.186 0.000 0.896 109 R CB 1.767 31.961 30.300 -0.177 0.000 1.187 109 R HN 0.840 nan 8.270 nan 0.000 0.440 110 E N 5.383 125.502 120.200 -0.135 0.000 2.246 110 E HA 0.305 4.654 4.350 -0.002 0.000 0.266 110 E C -0.630 175.926 176.600 -0.074 0.000 0.880 110 E CA -0.788 55.553 56.400 -0.099 0.000 0.762 110 E CB 2.683 32.323 29.700 -0.099 0.000 1.180 110 E HN 0.411 nan 8.360 nan 0.000 0.416 111 L N 2.382 123.575 121.223 -0.051 0.000 2.315 111 L HA 0.244 4.583 4.340 -0.002 0.000 0.283 111 L C 0.118 176.973 176.870 -0.026 0.000 1.089 111 L CA -0.179 54.645 54.840 -0.027 0.000 0.833 111 L CB 0.912 42.963 42.059 -0.014 0.000 1.170 111 L HN 0.425 nan 8.230 nan 0.000 0.442 112 S N 5.104 120.793 115.700 -0.018 0.000 2.718 112 S HA 0.394 4.863 4.470 -0.002 0.000 0.294 112 S C 0.049 174.649 174.600 0.000 0.000 1.157 112 S CA -0.656 57.535 58.200 -0.016 0.000 1.121 112 S CB 0.174 63.358 63.200 -0.027 0.000 1.015 112 S HN 0.762 nan 8.310 nan 0.000 0.479 113 K N 2.632 123.034 120.400 0.002 0.000 2.075 113 K HA -0.243 4.076 4.320 -0.002 0.000 0.144 113 K C 0.062 176.675 176.600 0.022 0.000 1.038 113 K CA 1.548 57.842 56.287 0.011 0.000 0.321 113 K CB -1.472 31.035 32.500 0.013 0.000 0.709 113 K HN 0.597 nan 8.250 nan 0.000 0.762 114 D N 1.864 122.283 120.400 0.031 0.000 2.347 114 D HA 0.066 4.705 4.640 -0.002 0.000 0.213 114 D C -0.207 176.135 176.300 0.070 0.000 0.985 114 D CA 0.980 55.009 54.000 0.047 0.000 0.879 114 D CB 0.242 41.070 40.800 0.048 0.000 0.919 114 D HN 0.166 nan 8.370 nan 0.000 0.526 115 K N -0.018 120.419 120.400 0.062 0.000 2.156 115 K HA 0.388 4.707 4.320 -0.002 0.000 0.254 115 K C -0.947 175.682 176.600 0.048 0.000 0.950 115 K CA -1.054 55.282 56.287 0.083 0.000 0.849 115 K CB 2.282 34.828 32.500 0.077 0.000 1.100 115 K HN -0.118 nan 8.250 nan 0.000 0.434 116 L N 4.314 125.570 121.223 0.054 0.000 2.255 116 L HA 0.399 4.738 4.340 -0.002 0.000 0.289 116 L C -1.154 175.685 176.870 -0.052 0.000 1.046 116 L CA -0.269 54.569 54.840 -0.005 0.000 0.816 116 L CB 0.311 42.376 42.059 0.009 0.000 1.197 116 L HN 0.544 nan 8.230 nan 0.000 0.427 117 I N 6.102 126.613 120.570 -0.099 0.000 2.328 117 I HA 0.300 4.469 4.170 -0.002 0.000 0.287 117 I C -0.407 175.539 176.117 -0.285 0.000 1.012 117 I CA -0.795 60.409 61.300 -0.161 0.000 1.195 117 I CB 1.543 39.474 38.000 -0.116 0.000 1.350 117 I HN 0.195 nan 8.210 nan 0.000 0.464 118 V N 5.591 125.209 119.914 -0.493 0.000 2.432 118 V HA 0.522 4.641 4.120 -0.002 0.000 0.275 118 V C 0.724 176.447 176.094 -0.618 0.000 1.043 118 V CA -0.284 61.615 62.300 -0.669 0.000 0.925 118 V CB 1.308 32.432 31.823 -1.165 0.000 0.985 118 V HN 0.892 nan 8.190 nan 0.000 0.466 119 G N 5.118 113.651 108.800 -0.445 0.000 2.470 119 G HA2 0.762 4.721 3.960 -0.002 0.000 0.320 119 G HA3 0.762 4.721 3.960 -0.002 0.000 0.320 119 G C -1.095 173.545 174.900 -0.433 0.000 1.245 119 G CA -0.457 44.404 45.100 -0.398 0.000 0.935 119 G HN 0.599 nan 8.290 nan 0.000 0.476 120 I N 1.490 121.689 120.570 -0.619 0.000 2.499 120 I HA 0.507 4.676 4.170 -0.002 0.000 0.288 120 I C 0.356 176.176 176.117 -0.494 0.000 1.048 120 I CA -0.775 60.156 61.300 -0.614 0.000 1.062 120 I CB 2.609 40.113 38.000 -0.826 0.000 1.238 120 I HN 0.591 nan 8.210 nan 0.000 0.426 121 G N 6.841 115.497 108.800 -0.240 0.000 2.461 121 G HA2 0.822 4.781 3.960 -0.002 0.000 0.323 121 G HA3 0.822 4.781 3.960 -0.002 0.000 0.323 121 G C -1.023 173.738 174.900 -0.232 0.000 1.229 121 G CA -0.405 44.586 45.100 -0.182 0.000 0.941 121 G HN 0.454 nan 8.290 nan 0.000 0.477 122 I N 1.525 121.898 120.570 -0.329 0.000 2.498 122 I HA 0.242 4.411 4.170 -0.002 0.000 0.290 122 I C -0.860 175.115 176.117 -0.237 0.000 1.032 122 I CA -1.144 60.017 61.300 -0.231 0.000 1.073 122 I CB 2.391 40.286 38.000 -0.174 0.000 1.251 122 I HN 0.267 nan 8.210 nan 0.000 0.426 123 N N 5.414 124.029 118.700 -0.142 0.000 2.439 123 N HA 0.181 4.920 4.740 -0.002 0.000 0.243 123 N C 0.572 176.063 175.510 -0.032 0.000 1.088 123 N CA -0.090 52.917 53.050 -0.071 0.000 0.940 123 N CB 1.909 40.384 38.487 -0.020 0.000 1.180 123 N HN 0.357 nan 8.380 nan 0.000 0.505 124 V N 2.107 122.013 119.914 -0.014 0.000 2.398 124 V HA 0.033 4.152 4.120 -0.002 0.000 0.236 124 V C 1.243 177.428 176.094 0.152 0.000 1.054 124 V CA 0.893 63.228 62.300 0.058 0.000 1.060 124 V CB 0.010 31.868 31.823 0.057 0.000 0.707 124 V HN 0.572 nan 8.190 nan 0.000 0.480 125 N N -0.601 118.165 118.700 0.110 0.000 2.171 125 N HA 0.148 4.887 4.740 -0.002 0.000 0.212 125 N C 0.137 175.642 175.510 -0.010 0.000 1.184 125 N CA -0.107 52.992 53.050 0.081 0.000 0.888 125 N CB 0.436 38.948 38.487 0.041 0.000 1.038 125 N HN 0.485 nan 8.380 nan 0.000 0.517 126 Q N 0.740 120.561 119.800 0.035 0.000 2.283 126 Q HA 0.032 4.371 4.340 -0.002 0.000 0.301 126 Q C 1.158 177.160 176.000 0.004 0.000 1.063 126 Q CA 0.499 56.314 55.803 0.020 0.000 0.952 126 Q CB 0.945 29.716 28.738 0.055 0.000 1.166 126 Q HN -0.070 nan 8.270 nan 0.000 0.381 127 R N 1.339 121.813 120.500 -0.045 0.000 2.090 127 R HA 0.072 4.411 4.340 -0.002 0.000 0.219 127 R C -0.171 176.158 176.300 0.047 0.000 1.100 127 R CA 0.799 56.866 56.100 -0.055 0.000 0.991 127 R CB 0.347 30.581 30.300 -0.109 0.000 0.893 127 R HN 0.566 nan 8.270 nan 0.000 0.443 128 E N 1.310 121.531 120.200 0.034 0.000 2.092 128 E HA 0.297 4.646 4.350 -0.002 0.000 0.271 128 E C -0.391 176.238 176.600 0.049 0.000 0.919 128 E CA -0.262 56.164 56.400 0.044 0.000 0.760 128 E CB 1.383 31.099 29.700 0.028 0.000 1.106 128 E HN 0.115 nan 8.360 nan 0.000 0.408 129 I N 4.958 125.563 120.570 0.058 0.000 2.297 129 I HA 0.200 4.369 4.170 -0.002 0.000 0.291 129 I C -1.975 174.168 176.117 0.042 0.000 1.033 129 I CA -2.018 59.313 61.300 0.053 0.000 1.253 129 I CB 0.791 38.828 38.000 0.061 0.000 1.396 129 I HN 0.048 nan 8.210 nan 0.000 0.476 130 P HA -0.069 nan 4.420 nan 0.000 0.264 130 P C 0.692 178.009 177.300 0.029 0.000 1.179 130 P CA 0.121 63.237 63.100 0.028 0.000 0.763 130 P CB 0.776 32.490 31.700 0.023 0.000 0.806 131 E N 2.099 122.315 120.200 0.026 0.000 2.130 131 E HA -0.277 4.072 4.350 -0.002 0.000 0.196 131 E C 1.638 178.253 176.600 0.026 0.000 0.998 131 E CA 1.748 58.163 56.400 0.027 0.000 0.806 131 E CB -0.268 29.446 29.700 0.023 0.000 0.738 131 E HN 0.497 nan 8.360 nan 0.000 0.459 132 E N -0.017 120.197 120.200 0.023 0.000 2.106 132 E HA -0.119 4.230 4.350 -0.002 0.000 0.192 132 E C 1.946 178.562 176.600 0.026 0.000 0.984 132 E CA 1.654 58.068 56.400 0.023 0.000 0.806 132 E CB -0.236 29.476 29.700 0.019 0.000 0.750 132 E HN 0.629 nan 8.360 nan 0.000 0.458 133 I N -1.952 118.634 120.570 0.027 0.000 3.645 133 I HA 0.150 4.319 4.170 -0.002 0.000 0.300 133 I C 1.787 177.923 176.117 0.032 0.000 1.260 133 I CA 0.360 61.677 61.300 0.028 0.000 1.365 133 I CB -0.233 37.780 38.000 0.022 0.000 1.077 133 I HN -0.057 nan 8.210 nan 0.000 0.439 134 K N 2.308 122.729 120.400 0.035 0.000 2.362 134 K HA -0.222 4.096 4.320 -0.002 0.000 0.202 134 K C 1.382 178.010 176.600 0.046 0.000 1.045 134 K CA 2.010 58.322 56.287 0.041 0.000 0.936 134 K CB -0.566 31.960 32.500 0.044 0.000 0.747 134 K HN 0.591 nan 8.250 nan 0.000 0.467 135 D N 1.648 122.076 120.400 0.046 0.000 2.234 135 D HA -0.201 4.438 4.640 -0.002 0.000 0.205 135 D C 1.536 177.875 176.300 0.064 0.000 0.962 135 D CA 1.070 55.102 54.000 0.054 0.000 0.855 135 D CB -0.137 40.694 40.800 0.052 0.000 0.951 135 D HN 0.661 nan 8.370 nan 0.000 0.500 136 R N -0.274 120.258 120.500 0.054 0.000 2.565 136 R HA 0.653 4.992 4.340 -0.002 0.000 0.347 136 R C -0.061 176.229 176.300 -0.017 0.000 1.010 136 R CA -0.430 55.704 56.100 0.056 0.000 1.126 136 R CB 0.709 31.059 30.300 0.083 0.000 1.331 136 R HN 0.082 nan 8.270 nan 0.000 0.552 137 A N 0.245 123.057 122.820 -0.013 0.000 2.539 137 A HA 0.751 5.070 4.320 -0.002 0.000 0.296 137 A C -0.950 176.636 177.584 0.002 0.000 1.073 137 A CA -0.559 51.453 52.037 -0.043 0.000 0.700 137 A CB 2.378 21.364 19.000 -0.023 0.000 1.296 137 A HN 0.121 nan 8.150 nan 0.000 0.405 138 T N -0.750 113.805 114.554 0.001 0.000 2.665 138 T HA 0.801 5.150 4.350 -0.002 0.000 0.303 138 T C -0.797 173.936 174.700 0.054 0.000 1.334 138 T CA 0.433 62.564 62.100 0.053 0.000 1.011 138 T CB 1.516 70.443 68.868 0.098 0.000 1.573 138 T HN 1.953 nan 8.240 nan 0.000 0.492 139 T N -0.283 114.322 114.554 0.086 0.000 2.865 139 T HA 0.563 4.912 4.350 -0.002 0.000 0.294 139 T C 1.276 176.043 174.700 0.112 0.000 1.119 139 T CA -0.906 61.251 62.100 0.095 0.000 1.007 139 T CB 0.913 69.867 68.868 0.143 0.000 1.225 139 T HN 0.442 nan 8.240 nan 0.000 0.515 140 L N -0.150 121.144 121.223 0.119 0.000 2.093 140 L HA 0.006 4.345 4.340 -0.002 0.000 0.208 140 L C 2.393 179.416 176.870 0.256 0.000 1.085 140 L CA 1.477 56.397 54.840 0.133 0.000 0.755 140 L CB -0.677 41.405 42.059 0.038 0.000 0.904 140 L HN 0.772 nan 8.230 nan 0.000 0.435 141 Y N 1.520 121.930 120.300 0.184 0.000 2.181 141 Y HA -0.311 4.238 4.550 -0.002 0.000 0.288 141 Y C 2.587 178.543 175.900 0.093 0.000 1.146 141 Y CA 2.035 60.227 58.100 0.154 0.000 1.164 141 Y CB -0.105 38.417 38.460 0.104 0.000 0.982 141 Y HN 0.193 nan 8.280 nan 0.000 0.515 142 E N 0.461 120.674 120.200 0.022 0.000 2.110 142 E HA -0.187 4.161 4.350 -0.002 0.000 0.193 142 E C 1.861 178.393 176.600 -0.112 0.000 0.988 142 E CA 2.145 58.504 56.400 -0.068 0.000 0.804 142 E CB -0.543 29.196 29.700 0.066 0.000 0.745 142 E HN 0.654 nan 8.360 nan 0.000 0.458 143 I N -0.081 120.440 120.570 -0.083 0.000 2.617 143 I HA -0.105 4.064 4.170 -0.002 0.000 0.256 143 I C 1.876 177.899 176.117 -0.157 0.000 1.167 143 I CA 1.524 62.719 61.300 -0.176 0.000 1.469 143 I CB -0.104 37.697 38.000 -0.332 0.000 1.098 143 I HN 0.266 nan 8.210 nan 0.000 0.436 144 T N -3.623 110.887 114.554 -0.073 0.000 2.975 144 T HA 0.298 4.647 4.350 -0.002 0.000 0.257 144 T C 1.558 176.212 174.700 -0.076 0.000 1.003 144 T CA 0.405 62.512 62.100 0.013 0.000 0.932 144 T CB 0.743 69.799 68.868 0.312 0.000 1.087 144 T HN 0.369 nan 8.240 nan 0.000 0.512 145 G N 1.732 110.370 108.800 -0.269 0.000 2.187 145 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.261 145 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.261 145 G C -0.154 174.603 174.900 -0.239 0.000 1.000 145 G CA 0.579 45.431 45.100 -0.414 0.000 0.718 145 G HN 0.701 nan 8.290 nan 0.000 0.519 146 K N 0.212 120.549 120.400 -0.106 0.000 2.468 146 K HA 0.331 4.650 4.320 -0.002 0.000 0.252 146 K C -0.922 175.618 176.600 -0.101 0.000 0.932 146 K CA -1.029 55.178 56.287 -0.133 0.000 0.794 146 K CB 1.614 33.858 32.500 -0.426 0.000 1.241 146 K HN 0.070 nan 8.250 nan 0.000 0.428 147 D N 1.379 121.725 120.400 -0.091 0.000 2.382 147 D HA 0.099 4.737 4.640 -0.002 0.000 0.245 147 D C -0.726 175.342 176.300 -0.387 0.000 1.120 147 D CA 0.539 54.486 54.000 -0.089 0.000 0.890 147 D CB 0.674 41.438 40.800 -0.061 0.000 1.201 147 D HN 0.205 nan 8.370 nan 0.000 0.433 148 W N 0.334 121.667 121.300 0.056 0.000 2.736 148 W HA 0.166 4.825 4.660 -0.002 0.000 0.335 148 W C -0.041 176.491 176.519 0.022 0.000 1.059 148 W CA -0.999 56.366 57.345 0.034 0.000 1.226 148 W CB 0.702 30.182 29.460 0.033 0.000 1.416 148 W HN 0.249 nan 8.180 nan 0.000 0.505 149 D N 2.128 122.666 120.400 0.230 0.000 2.382 149 D HA 0.052 4.691 4.640 -0.002 0.000 0.259 149 D C 1.287 177.678 176.300 0.152 0.000 1.224 149 D CA 0.399 54.479 54.000 0.134 0.000 0.894 149 D CB 0.969 41.824 40.800 0.091 0.000 1.127 149 D HN 0.363 nan 8.370 nan 0.000 0.487 150 R N 3.173 123.755 120.500 0.137 0.000 2.096 150 R HA -0.134 4.205 4.340 -0.002 0.000 0.235 150 R C 1.938 178.357 176.300 0.198 0.000 1.127 150 R CA 1.105 57.304 56.100 0.165 0.000 0.968 150 R CB -0.056 30.363 30.300 0.199 0.000 0.861 150 R HN 0.493 nan 8.270 nan 0.000 0.440 151 K N 0.747 121.273 120.400 0.210 0.000 2.057 151 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 151 K C 1.596 178.257 176.600 0.102 0.000 1.049 151 K CA 1.293 57.721 56.287 0.235 0.000 0.931 151 K CB 0.191 32.764 32.500 0.121 0.000 0.714 151 K HN -0.002 nan 8.250 nan 0.000 0.440 152 E N 0.580 120.825 120.200 0.076 0.000 2.153 152 E HA -0.129 4.220 4.350 -0.002 0.000 0.194 152 E C 2.065 178.678 176.600 0.023 0.000 0.988 152 E CA 0.774 57.205 56.400 0.051 0.000 0.811 152 E CB -0.210 29.535 29.700 0.074 0.000 0.746 152 E HN 0.155 nan 8.360 nan 0.000 0.466 153 V N 1.428 121.359 119.914 0.029 0.000 2.261 153 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 153 V C 2.509 178.551 176.094 -0.087 0.000 1.047 153 V CA 1.619 63.899 62.300 -0.033 0.000 1.015 153 V CB -0.678 31.127 31.823 -0.031 0.000 0.642 153 V HN 0.185 nan 8.190 nan 0.000 0.446 154 L N -0.170 120.992 121.223 -0.103 0.000 1.990 154 L HA -0.216 4.123 4.340 -0.002 0.000 0.213 154 L C 2.274 178.973 176.870 -0.285 0.000 1.072 154 L CA 2.040 56.710 54.840 -0.283 0.000 0.755 154 L CB -0.545 41.325 42.059 -0.315 0.000 0.889 154 L HN 0.209 nan 8.230 nan 0.000 0.432 155 L N -0.765 120.368 121.223 -0.151 0.000 2.012 155 L HA -0.251 4.088 4.340 -0.002 0.000 0.210 155 L C 2.665 179.470 176.870 -0.109 0.000 1.073 155 L CA 1.717 56.483 54.840 -0.123 0.000 0.748 155 L CB -0.671 41.361 42.059 -0.044 0.000 0.891 155 L HN 0.274 nan 8.230 nan 0.000 0.431 156 K N -0.040 120.311 120.400 -0.081 0.000 2.097 156 K HA -0.114 4.205 4.320 -0.002 0.000 0.206 156 K C 1.845 178.402 176.600 -0.072 0.000 1.049 156 K CA 1.046 57.298 56.287 -0.059 0.000 0.933 156 K CB -0.243 32.228 32.500 -0.049 0.000 0.717 156 K HN 0.042 nan 8.250 nan 0.000 0.442 157 V N 0.922 120.771 119.914 -0.109 0.000 2.270 157 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 157 V C 2.220 178.257 176.094 -0.094 0.000 1.043 157 V CA 1.762 64.012 62.300 -0.083 0.000 1.014 157 V CB -0.464 31.327 31.823 -0.053 0.000 0.645 157 V HN 0.270 nan 8.190 nan 0.000 0.447 158 L N 0.006 121.086 121.223 -0.239 0.000 2.043 158 L HA -0.273 4.066 4.340 -0.002 0.000 0.212 158 L C 2.603 179.465 176.870 -0.015 0.000 1.075 158 L CA 2.193 56.859 54.840 -0.291 0.000 0.752 158 L CB -0.684 41.033 42.059 -0.569 0.000 0.891 158 L HN 0.361 nan 8.230 nan 0.000 0.432 159 K N 0.107 120.495 120.400 -0.020 0.000 2.097 159 K HA -0.221 4.098 4.320 -0.002 0.000 0.205 159 K C 2.338 178.965 176.600 0.044 0.000 1.050 159 K CA 1.239 57.545 56.287 0.032 0.000 0.938 159 K CB 0.082 32.589 32.500 0.012 0.000 0.718 159 K HN -0.017 nan 8.250 nan 0.000 0.442 160 R N 0.839 121.355 120.500 0.026 0.000 2.073 160 R HA 0.082 4.421 4.340 -0.002 0.000 0.229 160 R C 2.043 178.373 176.300 0.049 0.000 1.120 160 R CA 1.166 57.287 56.100 0.036 0.000 0.967 160 R CB -0.363 29.947 30.300 0.017 0.000 0.862 160 R HN 0.244 nan 8.270 nan 0.000 0.436 161 I N -0.099 120.506 120.570 0.059 0.000 2.208 161 I HA -0.328 3.841 4.170 -0.002 0.000 0.245 161 I C 2.024 178.201 176.117 0.099 0.000 1.097 161 I CA 1.509 62.862 61.300 0.089 0.000 1.363 161 I CB -0.239 37.843 38.000 0.137 0.000 1.051 161 I HN 0.113 nan 8.210 nan 0.000 0.413 162 S N -0.098 115.671 115.700 0.114 0.000 2.348 162 S HA -0.246 4.223 4.470 -0.002 0.000 0.221 162 S C 1.941 176.583 174.600 0.070 0.000 1.033 162 S CA 1.524 59.756 58.200 0.053 0.000 1.010 162 S CB -0.284 62.946 63.200 0.051 0.000 0.891 162 S HN 0.449 nan 8.310 nan 0.000 0.442 163 E N 1.283 121.532 120.200 0.083 0.000 2.012 163 E HA -0.183 4.166 4.350 -0.002 0.000 0.197 163 E C 1.877 178.571 176.600 0.156 0.000 1.007 163 E CA 1.274 57.735 56.400 0.102 0.000 0.816 163 E CB -0.086 29.668 29.700 0.089 0.000 0.762 163 E HN 0.292 nan 8.360 nan 0.000 0.451 164 N N 0.438 119.226 118.700 0.147 0.000 2.104 164 N HA -0.168 4.571 4.740 -0.002 0.000 0.190 164 N C 1.918 177.565 175.510 0.228 0.000 1.024 164 N CA 0.970 54.127 53.050 0.179 0.000 0.853 164 N CB -0.277 38.162 38.487 -0.079 0.000 1.008 164 N HN 0.241 nan 8.380 nan 0.000 0.424 165 L N 0.770 122.106 121.223 0.188 0.000 2.291 165 L HA -0.055 4.284 4.340 -0.002 0.000 0.214 165 L C 2.399 179.481 176.870 0.353 0.000 1.120 165 L CA 0.760 55.796 54.840 0.326 0.000 0.799 165 L CB -0.191 42.026 42.059 0.264 0.000 0.925 165 L HN 0.211 nan 8.230 nan 0.000 0.446 166 K N 0.934 121.480 120.400 0.243 0.000 2.021 166 K HA -0.176 4.143 4.320 -0.002 0.000 0.205 166 K C 2.188 178.914 176.600 0.209 0.000 1.047 166 K CA 0.971 57.363 56.287 0.175 0.000 0.943 166 K CB 0.066 32.632 32.500 0.111 0.000 0.725 166 K HN -0.002 nan 8.250 nan 0.000 0.439 167 K N -0.148 120.412 120.400 0.266 0.000 2.113 167 K HA -0.196 4.123 4.320 -0.002 0.000 0.208 167 K C 2.016 178.860 176.600 0.407 0.000 1.047 167 K CA 1.476 57.931 56.287 0.279 0.000 0.928 167 K CB -0.227 32.442 32.500 0.283 0.000 0.716 167 K HN 0.146 nan 8.250 nan 0.000 0.446 168 F N 1.707 121.900 119.950 0.406 0.000 2.186 168 F HA -0.076 4.450 4.527 -0.002 0.000 0.299 168 F C 1.710 177.646 175.800 0.227 0.000 1.090 168 F CA 1.369 59.642 58.000 0.456 0.000 1.307 168 F CB -0.032 39.238 39.000 0.450 0.000 1.019 168 F HN -0.082 nan 8.300 nan 0.000 0.489 169 K N -0.038 120.408 120.400 0.076 0.000 2.062 169 K HA -0.129 4.190 4.320 -0.002 0.000 0.205 169 K C 2.039 178.603 176.600 -0.060 0.000 1.051 169 K CA 1.463 57.670 56.287 -0.133 0.000 0.941 169 K CB -0.153 32.287 32.500 -0.100 0.000 0.719 169 K HN 0.232 nan 8.250 nan 0.000 0.440 170 E N 0.570 120.786 120.200 0.027 0.000 2.031 170 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 170 E C 1.167 177.778 176.600 0.018 0.000 0.994 170 E CA 1.352 57.764 56.400 0.020 0.000 0.800 170 E CB 0.324 30.049 29.700 0.042 0.000 0.752 170 E HN 0.159 nan 8.360 nan 0.000 0.447 171 K N -0.469 119.962 120.400 0.052 0.000 4.253 171 K HA 0.310 4.629 4.320 -0.002 0.000 0.209 171 K C 0.750 177.407 176.600 0.095 0.000 1.106 171 K CA 0.095 56.412 56.287 0.050 0.000 1.876 171 K CB 0.204 32.720 32.500 0.027 0.000 2.732 171 K HN 0.068 nan 8.250 nan 0.000 0.648 172 S N -1.053 114.751 115.700 0.174 0.000 2.776 172 S HA 0.235 4.704 4.470 -0.002 0.000 0.292 172 S C 0.391 175.335 174.600 0.573 0.000 1.187 172 S CA -0.721 57.672 58.200 0.323 0.000 0.834 172 S CB 0.320 63.651 63.200 0.218 0.000 1.199 172 S HN 0.402 nan 8.310 nan 0.000 0.514 173 F N 1.928 122.223 119.950 0.574 0.000 2.373 173 F HA 0.131 4.657 4.527 -0.001 0.000 0.300 173 F C 1.966 177.907 175.800 0.234 0.000 1.080 173 F CA 1.463 59.747 58.000 0.473 0.000 1.417 173 F CB -0.321 38.913 39.000 0.390 0.000 1.070 173 F HN 0.624 nan 8.300 nan 0.000 0.546 174 K N -0.163 120.285 120.400 0.080 0.000 2.283 174 K HA -0.121 4.198 4.320 -0.002 0.000 0.202 174 K C 1.389 177.846 176.600 -0.238 0.000 1.048 174 K CA 1.013 57.255 56.287 -0.075 0.000 0.948 174 K CB -0.181 32.319 32.500 0.000 0.000 0.742 174 K HN 0.254 nan 8.250 nan 0.000 0.458 175 E N -0.187 119.774 120.200 -0.397 0.000 2.511 175 E HA -0.070 4.279 4.350 -0.002 0.000 0.196 175 E C 0.795 176.907 176.600 -0.814 0.000 1.066 175 E CA 0.807 56.821 56.400 -0.644 0.000 0.871 175 E CB 0.046 29.227 29.700 -0.864 0.000 0.863 175 E HN 0.331 nan 8.360 nan 0.000 0.520 176 F N -0.282 119.475 119.950 -0.321 0.000 2.729 176 F HA 0.229 4.756 4.527 -0.001 0.000 0.304 176 F C 2.065 177.594 175.800 -0.452 0.000 1.008 176 F CA -0.537 57.226 58.000 -0.395 0.000 1.188 176 F CB -0.131 38.563 39.000 -0.509 0.000 0.980 176 F HN -0.166 nan 8.300 nan 0.000 0.627 177 K N 0.962 121.072 120.400 -0.483 0.000 2.049 177 K HA -0.213 4.106 4.320 -0.002 0.000 0.219 177 K C 2.209 178.760 176.600 -0.082 0.000 1.056 177 K CA 2.119 58.222 56.287 -0.306 0.000 0.946 177 K CB -0.790 31.606 32.500 -0.174 0.000 0.723 177 K HN 0.369 nan 8.250 nan 0.000 0.453 178 G N 0.261 109.018 108.800 -0.072 0.000 2.448 178 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.218 178 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.218 178 G C 1.266 176.158 174.900 -0.013 0.000 1.135 178 G CA 0.504 45.587 45.100 -0.030 0.000 0.784 178 G HN 0.287 nan 8.290 nan 0.000 0.543 179 K N -0.211 120.180 120.400 -0.014 0.000 2.062 179 K HA 0.112 4.431 4.320 -0.002 0.000 0.205 179 K C 2.372 178.990 176.600 0.030 0.000 1.051 179 K CA 0.592 56.888 56.287 0.016 0.000 0.941 179 K CB -0.161 32.365 32.500 0.043 0.000 0.719 179 K HN 0.297 nan 8.250 nan 0.000 0.440 180 I N 1.413 122.001 120.570 0.029 0.000 2.090 180 I HA -0.295 3.874 4.170 -0.002 0.000 0.236 180 I C 2.078 178.233 176.117 0.065 0.000 1.064 180 I CA 1.479 62.814 61.300 0.058 0.000 1.324 180 I CB -0.328 37.726 38.000 0.089 0.000 1.044 180 I HN 0.188 nan 8.210 nan 0.000 0.399 181 E N 0.572 120.808 120.200 0.059 0.000 2.136 181 E HA -0.304 4.045 4.350 -0.002 0.000 0.202 181 E C 2.125 178.738 176.600 0.022 0.000 1.019 181 E CA 1.975 58.400 56.400 0.042 0.000 0.819 181 E CB -0.313 29.403 29.700 0.027 0.000 0.739 181 E HN 0.549 nan 8.360 nan 0.000 0.458 182 S N 0.127 115.838 115.700 0.018 0.000 2.522 182 S HA -0.039 4.430 4.470 -0.002 0.000 0.227 182 S C 1.573 176.181 174.600 0.014 0.000 0.986 182 S CA 0.667 58.874 58.200 0.011 0.000 0.929 182 S CB 0.145 63.350 63.200 0.008 0.000 0.769 182 S HN 0.105 nan 8.310 nan 0.000 0.529 183 K N -0.092 120.323 120.400 0.025 0.000 2.353 183 K HA 0.342 4.661 4.320 -0.002 0.000 0.195 183 K C 0.080 176.688 176.600 0.013 0.000 1.031 183 K CA -0.164 56.141 56.287 0.030 0.000 1.079 183 K CB 0.147 32.679 32.500 0.054 0.000 0.857 183 K HN 0.423 nan 8.250 nan 0.000 0.535 184 M N 1.990 121.597 119.600 0.011 0.000 2.238 184 M HA -0.009 4.470 4.480 -0.002 0.000 0.350 184 M C -0.151 176.099 176.300 -0.084 0.000 1.321 184 M CA -0.278 55.017 55.300 -0.008 0.000 1.097 184 M CB 0.355 32.974 32.600 0.032 0.000 1.713 184 M HN -0.050 nan 8.290 nan 0.000 0.455 185 L N 5.775 126.874 121.223 -0.207 0.000 2.453 185 L HA -0.029 4.310 4.340 -0.002 0.000 0.272 185 L C -0.323 176.309 176.870 -0.396 0.000 1.182 185 L CA 1.017 55.594 54.840 -0.438 0.000 0.858 185 L CB -0.253 41.308 42.059 -0.830 0.000 1.120 185 L HN 0.707 nan 8.230 nan 0.000 0.474 186 Y N 1.031 121.306 120.300 -0.042 0.000 4.907 186 Y HA -0.252 4.297 4.550 -0.002 0.000 0.246 186 Y C 0.230 176.079 175.900 -0.085 0.000 0.968 186 Y CA -0.043 58.020 58.100 -0.062 0.000 1.961 186 Y CB -2.580 35.838 38.460 -0.069 0.000 1.487 186 Y HN 0.437 nan 8.280 nan 0.000 0.575 187 L N 1.450 122.692 121.223 0.031 0.000 2.628 187 L HA 0.422 4.761 4.340 -0.002 0.000 0.274 187 L C 1.349 178.212 176.870 -0.010 0.000 1.209 187 L CA 1.841 56.675 54.840 -0.010 0.000 0.930 187 L CB 0.452 42.501 42.059 -0.017 0.000 1.183 187 L HN 0.699 nan 8.230 nan 0.000 0.492 188 G N 2.477 111.256 108.800 -0.035 0.000 2.195 188 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.246 188 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.246 188 G C 0.345 175.221 174.900 -0.039 0.000 0.984 188 G CA 0.225 45.303 45.100 -0.037 0.000 0.633 188 G HN 0.625 nan 8.290 nan 0.000 0.525 189 E N 0.137 120.316 120.200 -0.035 0.000 2.239 189 E HA 0.540 4.889 4.350 -0.002 0.000 0.261 189 E C -0.329 176.216 176.600 -0.091 0.000 1.016 189 E CA -0.760 55.614 56.400 -0.043 0.000 0.882 189 E CB 1.330 31.025 29.700 -0.007 0.000 1.190 189 E HN 0.224 nan 8.360 nan 0.000 0.415 190 E N 0.797 120.938 120.200 -0.099 0.000 2.249 190 E HA 0.313 4.662 4.350 -0.002 0.000 0.280 190 E C -1.042 175.464 176.600 -0.157 0.000 1.016 190 E CA -0.504 55.825 56.400 -0.117 0.000 0.830 190 E CB 1.106 30.755 29.700 -0.085 0.000 1.081 190 E HN 0.323 nan 8.360 nan 0.000 0.395 191 V N 0.950 120.761 119.914 -0.172 0.000 3.206 191 V HA 0.718 4.837 4.120 -0.002 0.000 0.305 191 V C -1.168 174.885 176.094 -0.068 0.000 1.257 191 V CA -1.100 61.093 62.300 -0.178 0.000 1.057 191 V CB 1.858 33.486 31.823 -0.326 0.000 1.075 191 V HN 0.739 nan 8.190 nan 0.000 0.443 192 K N 1.512 121.941 120.400 0.049 0.000 2.444 192 K HA 0.698 5.017 4.320 -0.002 0.000 0.252 192 K C -1.538 175.239 176.600 0.294 0.000 0.993 192 K CA -0.879 55.487 56.287 0.132 0.000 0.847 192 K CB 2.760 35.294 32.500 0.057 0.000 1.340 192 K HN 0.744 nan 8.250 nan 0.000 0.446 193 L N 2.099 123.455 121.223 0.223 0.000 2.326 193 L HA 0.274 4.613 4.340 -0.002 0.000 0.278 193 L C 0.372 177.278 176.870 0.061 0.000 1.092 193 L CA -1.090 53.824 54.840 0.123 0.000 0.810 193 L CB 0.967 43.067 42.059 0.067 0.000 1.153 193 L HN 0.596 nan 8.230 nan 0.000 0.439 194 L N 4.203 125.442 121.223 0.027 0.000 2.565 194 L HA 0.307 4.646 4.340 -0.002 0.000 0.275 194 L C 0.938 177.814 176.870 0.011 0.000 1.137 194 L CA 0.564 55.417 54.840 0.021 0.000 0.915 194 L CB -0.087 41.981 42.059 0.015 0.000 1.232 194 L HN 0.890 nan 8.230 nan 0.000 0.473 195 G N 3.151 111.960 108.800 0.015 0.000 2.147 195 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.244 195 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.244 195 G C 0.018 174.924 174.900 0.011 0.000 1.005 195 G CA 0.376 45.482 45.100 0.010 0.000 0.713 195 G HN 0.729 nan 8.290 nan 0.000 0.515 196 E N -0.506 119.705 120.200 0.018 0.000 3.386 196 E HA 0.482 4.831 4.350 -0.002 0.000 0.236 196 E C 1.443 178.060 176.600 0.028 0.000 1.227 196 E CA 0.226 56.639 56.400 0.022 0.000 0.970 196 E CB 0.252 29.966 29.700 0.024 0.000 1.343 196 E HN 0.321 nan 8.360 nan 0.000 0.397 197 G N 1.442 110.254 108.800 0.020 0.000 2.501 197 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.220 197 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.220 197 G C 1.445 176.356 174.900 0.018 0.000 1.114 197 G CA 0.869 45.980 45.100 0.018 0.000 0.757 197 G HN 0.317 nan 8.290 nan 0.000 0.559 198 K N 0.003 120.414 120.400 0.019 0.000 1.978 198 K HA -0.069 4.250 4.320 -0.002 0.000 0.214 198 K C 0.723 177.336 176.600 0.021 0.000 1.049 198 K CA 0.753 57.051 56.287 0.017 0.000 0.939 198 K CB -0.231 32.279 32.500 0.017 0.000 0.721 198 K HN 0.161 nan 8.250 nan 0.000 0.441 199 I N 2.573 123.164 120.570 0.035 0.000 2.363 199 I HA 0.059 4.228 4.170 -0.002 0.000 0.292 199 I C 0.386 176.531 176.117 0.048 0.000 1.075 199 I CA 0.371 61.698 61.300 0.044 0.000 1.333 199 I CB 0.199 38.243 38.000 0.074 0.000 1.415 199 I HN 0.224 nan 8.210 nan 0.000 0.502 200 T N 3.742 118.306 114.554 0.017 0.000 2.887 200 T HA 0.890 5.239 4.350 -0.002 0.000 0.292 200 T C -0.290 174.390 174.700 -0.033 0.000 1.087 200 T CA 0.060 62.158 62.100 -0.004 0.000 1.009 200 T CB 2.152 71.015 68.868 -0.009 0.000 1.203 200 T HN 1.050 nan 8.240 nan 0.000 0.518 201 G N 1.496 110.258 108.800 -0.063 0.000 2.369 201 G HA2 0.242 4.201 3.960 -0.002 0.000 0.307 201 G HA3 0.242 4.201 3.960 -0.002 0.000 0.307 201 G C -1.563 173.264 174.900 -0.123 0.000 1.327 201 G CA -0.866 44.186 45.100 -0.080 0.000 0.963 201 G HN 0.778 nan 8.290 nan 0.000 0.590 202 K N -0.286 120.046 120.400 -0.113 0.000 2.298 202 K HA 0.499 4.817 4.320 -0.002 0.000 0.280 202 K C -0.071 176.423 176.600 -0.177 0.000 1.032 202 K CA -0.705 55.506 56.287 -0.127 0.000 0.958 202 K CB 0.813 33.260 32.500 -0.088 0.000 0.978 202 K HN 0.456 nan 8.250 nan 0.000 0.472 203 L N 7.189 128.284 121.223 -0.213 0.000 2.433 203 L HA 0.058 4.397 4.340 -0.002 0.000 0.284 203 L C 0.500 177.276 176.870 -0.158 0.000 1.120 203 L CA 0.335 55.019 54.840 -0.261 0.000 0.879 203 L CB 0.775 42.664 42.059 -0.284 0.000 1.232 203 L HN 0.625 nan 8.230 nan 0.000 0.454 204 V N 2.491 122.319 119.914 -0.143 0.000 3.471 204 V HA 0.781 4.900 4.120 -0.002 0.000 0.258 204 V C 0.894 176.945 176.094 -0.072 0.000 1.192 204 V CA 0.743 62.988 62.300 -0.091 0.000 1.116 204 V CB -0.601 31.177 31.823 -0.074 0.000 0.792 204 V HN 0.927 nan 8.190 nan 0.000 0.459 205 G N -0.043 108.702 108.800 -0.090 0.000 2.332 205 G HA2 0.259 4.218 3.960 -0.002 0.000 0.265 205 G HA3 0.259 4.218 3.960 -0.002 0.000 0.265 205 G C -1.648 173.213 174.900 -0.065 0.000 1.329 205 G CA -0.507 44.561 45.100 -0.053 0.000 0.949 205 G HN 0.327 nan 8.290 nan 0.000 0.476 206 L N 0.966 122.190 121.223 0.001 0.000 2.354 206 L HA 0.680 5.019 4.340 -0.002 0.000 0.269 206 L C 1.080 177.989 176.870 0.065 0.000 1.005 206 L CA -0.770 54.091 54.840 0.036 0.000 0.819 206 L CB 2.104 44.262 42.059 0.166 0.000 1.311 206 L HN 0.905 nan 8.230 nan 0.000 0.423 207 S N -0.359 115.375 115.700 0.057 0.000 2.624 207 S HA 0.125 4.594 4.470 -0.002 0.000 0.263 207 S C 0.860 175.541 174.600 0.134 0.000 1.287 207 S CA -0.364 57.877 58.200 0.070 0.000 0.990 207 S CB 1.310 64.536 63.200 0.043 0.000 0.950 207 S HN 0.772 nan 8.310 nan 0.000 0.561 208 E N 1.132 121.407 120.200 0.125 0.000 2.114 208 E HA -0.233 4.116 4.350 -0.002 0.000 0.199 208 E C 1.528 178.217 176.600 0.149 0.000 1.008 208 E CA 1.813 58.318 56.400 0.174 0.000 0.810 208 E CB -0.209 29.565 29.700 0.124 0.000 0.739 208 E HN 0.830 nan 8.360 nan 0.000 0.456 209 K N -1.507 118.926 120.400 0.055 0.000 2.458 209 K HA 0.213 4.532 4.320 -0.002 0.000 0.194 209 K C 1.006 177.530 176.600 -0.127 0.000 1.024 209 K CA 0.577 56.845 56.287 -0.032 0.000 1.108 209 K CB 0.659 33.163 32.500 0.007 0.000 0.846 209 K HN 0.197 nan 8.250 nan 0.000 0.518 210 G N 0.330 109.076 108.800 -0.090 0.000 2.176 210 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.232 210 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.232 210 G C 0.401 175.437 174.900 0.227 0.000 0.986 210 G CA -0.431 44.645 45.100 -0.041 0.000 0.643 210 G HN 0.634 nan 8.290 nan 0.000 0.522 211 G N 0.266 109.153 108.800 0.145 0.000 2.527 211 G HA2 0.677 4.636 3.960 -0.002 0.000 0.248 211 G HA3 0.677 4.636 3.960 -0.002 0.000 0.248 211 G C 0.475 175.296 174.900 -0.131 0.000 1.231 211 G CA 0.732 45.904 45.100 0.120 0.000 0.838 211 G HN 1.528 nan 8.290 nan 0.000 0.570 212 A N 1.253 123.745 122.820 -0.548 0.000 2.354 212 A HA 0.619 4.938 4.320 -0.002 0.000 0.269 212 A C 0.041 177.433 177.584 -0.320 0.000 1.109 212 A CA -0.374 51.228 52.037 -0.724 0.000 0.800 212 A CB 0.418 18.650 19.000 -1.281 0.000 1.045 212 A HN 0.625 nan 8.150 nan 0.000 0.489 213 L N 3.648 124.724 121.223 -0.246 0.000 2.305 213 L HA 0.394 4.733 4.340 -0.002 0.000 0.284 213 L C -0.964 175.799 176.870 -0.179 0.000 1.013 213 L CA -0.652 54.097 54.840 -0.152 0.000 0.819 213 L CB 1.276 43.275 42.059 -0.099 0.000 1.227 213 L HN 0.479 nan 8.230 nan 0.000 0.417 214 I N 4.657 125.143 120.570 -0.141 0.000 2.378 214 I HA 0.248 4.417 4.170 -0.002 0.000 0.291 214 I C -0.180 175.881 176.117 -0.093 0.000 0.992 214 I CA -0.944 60.266 61.300 -0.151 0.000 1.154 214 I CB 1.715 39.638 38.000 -0.128 0.000 1.315 214 I HN 0.365 nan 8.210 nan 0.000 0.448 215 L N 7.702 128.869 121.223 -0.094 0.000 2.302 215 L HA 0.376 4.715 4.340 -0.002 0.000 0.285 215 L C 0.669 177.507 176.870 -0.055 0.000 1.090 215 L CA 0.225 55.027 54.840 -0.064 0.000 0.866 215 L CB 0.099 42.122 42.059 -0.060 0.000 1.244 215 L HN 0.830 nan 8.230 nan 0.000 0.435 216 T N -0.008 114.522 114.554 -0.040 0.000 2.927 216 T HA 0.302 4.651 4.350 -0.002 0.000 0.281 216 T C 1.046 175.732 174.700 -0.024 0.000 0.998 216 T CA -0.595 61.487 62.100 -0.031 0.000 1.019 216 T CB 1.064 69.921 68.868 -0.019 0.000 1.061 216 T HN 0.554 nan 8.240 nan 0.000 0.518 217 E N 0.779 120.967 120.200 -0.021 0.000 2.132 217 E HA -0.199 4.150 4.350 -0.002 0.000 0.218 217 E C 1.193 177.785 176.600 -0.014 0.000 1.058 217 E CA 1.714 58.104 56.400 -0.016 0.000 0.882 217 E CB -0.142 29.550 29.700 -0.013 0.000 0.774 217 E HN 0.705 nan 8.360 nan 0.000 0.467 218 E N 0.419 120.612 120.200 -0.011 0.000 2.303 218 E HA 0.254 4.603 4.350 -0.002 0.000 0.211 218 E C 0.633 177.226 176.600 -0.010 0.000 1.223 218 E CA 0.426 56.820 56.400 -0.009 0.000 1.344 218 E CB -0.209 29.487 29.700 -0.006 0.000 1.299 218 E HN 0.347 nan 8.360 nan 0.000 0.441 219 G N 0.667 109.458 108.800 -0.015 0.000 2.627 219 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.214 219 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.214 219 G C -0.409 174.479 174.900 -0.020 0.000 1.331 219 G CA -0.766 44.324 45.100 -0.016 0.000 0.891 219 G HN 0.183 nan 8.290 nan 0.000 0.539 220 I N 1.540 122.098 120.570 -0.020 0.000 2.471 220 I HA 0.335 4.504 4.170 -0.002 0.000 0.286 220 I C 0.847 176.952 176.117 -0.020 0.000 1.079 220 I CA 0.532 61.817 61.300 -0.026 0.000 1.398 220 I CB 0.960 38.945 38.000 -0.025 0.000 1.403 220 I HN 0.418 nan 8.210 nan 0.000 0.530 221 K N 5.697 126.083 120.400 -0.024 0.000 2.206 221 K HA 0.362 4.681 4.320 -0.002 0.000 0.264 221 K C -0.462 176.127 176.600 -0.019 0.000 0.967 221 K CA -0.754 55.527 56.287 -0.011 0.000 0.844 221 K CB 1.516 34.018 32.500 0.003 0.000 1.099 221 K HN 0.473 nan 8.250 nan 0.000 0.441 222 E N 4.485 124.680 120.200 -0.009 0.000 2.115 222 E HA 0.138 4.487 4.350 -0.002 0.000 0.282 222 E C -0.602 176.001 176.600 0.006 0.000 0.987 222 E CA -0.656 55.735 56.400 -0.015 0.000 0.797 222 E CB 0.561 30.261 29.700 -0.001 0.000 1.086 222 E HN 0.333 nan 8.360 nan 0.000 0.397 223 I N 6.550 127.111 120.570 -0.016 0.000 2.342 223 I HA 0.081 4.250 4.170 -0.002 0.000 0.291 223 I C 0.705 176.895 176.117 0.122 0.000 1.010 223 I CA -0.302 61.017 61.300 0.032 0.000 1.308 223 I CB 1.041 39.051 38.000 0.017 0.000 1.400 223 I HN 0.780 nan 8.210 nan 0.000 0.488 224 L N 5.183 126.513 121.223 0.179 0.000 2.667 224 L HA 0.203 4.542 4.340 -0.002 0.000 0.232 224 L C 0.163 177.184 176.870 0.252 0.000 1.138 224 L CA 0.087 55.068 54.840 0.236 0.000 0.921 224 L CB -0.335 41.796 42.059 0.120 0.000 1.180 224 L HN 0.821 nan 8.230 nan 0.000 0.487 225 S N -1.710 114.174 115.700 0.307 0.000 2.710 225 S HA 0.677 5.146 4.470 -0.002 0.000 0.274 225 S C -0.471 174.173 174.600 0.074 0.000 1.029 225 S CA -0.396 57.885 58.200 0.135 0.000 0.864 225 S CB 1.176 64.379 63.200 0.007 0.000 1.103 225 S HN 0.394 nan 8.310 nan 0.000 0.460 226 G N 0.286 109.056 108.800 -0.050 0.000 2.343 226 G HA2 0.357 4.316 3.960 -0.002 0.000 0.562 226 G HA3 0.357 4.316 3.960 -0.002 0.000 0.562 226 G C -1.511 173.293 174.900 -0.159 0.000 1.269 226 G CA -0.178 44.865 45.100 -0.095 0.000 1.011 226 G HN 1.196 nan 8.290 nan 0.000 0.498 227 E N -0.723 119.374 120.200 -0.173 0.000 2.224 227 E HA 0.668 5.017 4.350 -0.002 0.000 0.265 227 E C -0.991 175.545 176.600 -0.107 0.000 0.878 227 E CA -0.803 55.523 56.400 -0.124 0.000 0.759 227 E CB 0.996 30.679 29.700 -0.029 0.000 1.164 227 E HN 0.339 nan 8.360 nan 0.000 0.414 228 F N 1.774 121.850 119.950 0.210 0.000 2.378 228 F HA 0.517 5.043 4.527 -0.001 0.000 0.325 228 F C 0.540 176.407 175.800 0.111 0.000 1.097 228 F CA -0.323 57.774 58.000 0.162 0.000 1.079 228 F CB 1.772 40.908 39.000 0.227 0.000 1.240 228 F HN 0.460 nan 8.300 nan 0.000 0.519 229 S N 0.643 116.451 115.700 0.179 0.000 2.570 229 S HA 0.650 5.119 4.470 -0.002 0.000 0.270 229 S C -0.839 173.514 174.600 -0.412 0.000 1.149 229 S CA -1.189 56.902 58.200 -0.182 0.000 0.837 229 S CB 1.062 64.236 63.200 -0.044 0.000 1.124 229 S HN 0.498 nan 8.310 nan 0.000 0.465 230 L N 1.113 121.930 121.223 -0.678 0.000 2.453 230 L HA 0.239 4.578 4.340 -0.002 0.000 0.274 230 L C 1.159 177.905 176.870 -0.206 0.000 1.270 230 L CA -0.042 54.535 54.840 -0.439 0.000 0.822 230 L CB 0.019 41.873 42.059 -0.342 0.000 1.091 230 L HN 0.622 nan 8.230 nan 0.000 0.546 231 R N 0.000 120.413 120.500 -0.145 0.000 2.786 231 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 231 R CA 0.000 56.048 56.100 -0.086 0.000 0.921 231 R CB 0.000 30.255 30.300 -0.075 0.000 0.687 231 R HN 0.000 nan 8.270 nan 0.000 0.535