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 1xfw_1_P DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD QMIREADIDG DGQVNYEEFV QMMTAK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.952 176.000 -0.081 0.000 1.003 3 Q CA 0.000 55.760 55.803 -0.071 0.000 1.022 3 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 4 L N 0.832 121.983 121.223 -0.121 0.000 2.462 4 L HA 0.860 5.196 4.340 -0.006 0.000 0.272 4 L C 1.147 177.976 176.870 -0.068 0.000 1.166 4 L CA 0.518 55.281 54.840 -0.127 0.000 0.880 4 L CB 0.115 42.028 42.059 -0.244 0.000 1.142 4 L HN 1.111 nan 8.230 nan 0.000 0.473 5 T N 0.954 115.489 114.554 -0.030 0.000 2.856 5 T HA 0.098 4.444 4.350 -0.006 0.000 0.329 5 T C 1.438 176.140 174.700 0.004 0.000 1.094 5 T CA 0.736 62.832 62.100 -0.006 0.000 1.112 5 T CB 0.245 69.120 68.868 0.012 0.000 1.009 5 T HN 1.055 nan 8.240 nan 0.000 0.550 6 E N 2.176 122.381 120.200 0.008 0.000 2.021 6 E HA -0.282 4.064 4.350 -0.006 0.000 0.200 6 E C 1.896 178.522 176.600 0.044 0.000 1.015 6 E CA 1.777 58.188 56.400 0.018 0.000 0.824 6 E CB -0.578 29.131 29.700 0.016 0.000 0.762 6 E HN 0.879 nan 8.360 nan 0.000 0.454 7 E N 0.723 120.951 120.200 0.048 0.000 2.208 7 E HA -0.343 4.004 4.350 -0.006 0.000 0.202 7 E C 2.116 178.779 176.600 0.106 0.000 1.014 7 E CA 1.659 58.099 56.400 0.067 0.000 0.819 7 E CB -0.145 29.588 29.700 0.054 0.000 0.735 7 E HN 0.517 nan 8.360 nan 0.000 0.469 8 Q N -0.556 119.308 119.800 0.106 0.000 2.515 8 Q HA -0.057 4.279 4.340 -0.006 0.000 0.212 8 Q C 1.369 177.522 176.000 0.255 0.000 0.970 8 Q CA 0.112 56.024 55.803 0.182 0.000 0.941 8 Q CB 0.282 29.074 28.738 0.090 0.000 0.998 8 Q HN 0.326 nan 8.270 nan 0.000 0.518 9 I N -1.098 119.575 120.570 0.172 0.000 3.300 9 I HA 0.039 4.205 4.170 -0.006 0.000 0.279 9 I C 2.144 178.394 176.117 0.222 0.000 1.172 9 I CA 0.791 62.199 61.300 0.180 0.000 1.431 9 I CB -1.473 36.577 38.000 0.082 0.000 1.240 9 I HN 0.118 nan 8.210 nan 0.000 0.453 10 A N 1.554 124.471 122.820 0.161 0.000 1.881 10 A HA -0.284 4.032 4.320 -0.006 0.000 0.219 10 A C 2.195 179.883 177.584 0.172 0.000 1.215 10 A CA 2.430 54.551 52.037 0.141 0.000 0.648 10 A CB -0.874 18.188 19.000 0.104 0.000 0.832 10 A HN 0.535 nan 8.150 nan 0.000 0.455 11 E N -1.221 119.086 120.200 0.179 0.000 2.001 11 E HA -0.171 4.175 4.350 -0.006 0.000 0.195 11 E C 1.627 178.333 176.600 0.176 0.000 1.002 11 E CA 1.338 57.818 56.400 0.132 0.000 0.819 11 E CB -0.438 29.303 29.700 0.068 0.000 0.769 11 E HN 0.627 nan 8.360 nan 0.000 0.454 12 F N 0.826 120.896 119.950 0.199 0.000 2.500 12 F HA -0.197 4.328 4.527 -0.003 0.000 0.294 12 F C 1.939 178.010 175.800 0.452 0.000 1.101 12 F CA 0.950 59.163 58.000 0.355 0.000 1.484 12 F CB -0.031 39.101 39.000 0.220 0.000 1.110 12 F HN -0.071 nan 8.300 nan 0.000 0.603 13 K N -0.868 119.786 120.400 0.424 0.000 2.354 13 K HA 0.070 4.386 4.320 -0.006 0.000 0.210 13 K C 1.841 178.629 176.600 0.314 0.000 1.184 13 K CA 0.160 56.683 56.287 0.394 0.000 0.880 13 K CB -0.380 32.304 32.500 0.307 0.000 1.328 13 K HN -0.254 nan 8.250 nan 0.000 0.466 14 E N 0.660 120.993 120.200 0.222 0.000 2.284 14 E HA -0.195 4.151 4.350 -0.006 0.000 0.200 14 E C 1.371 178.065 176.600 0.156 0.000 1.008 14 E CA 1.374 57.869 56.400 0.158 0.000 0.829 14 E CB 0.112 29.883 29.700 0.118 0.000 0.744 14 E HN 0.316 nan 8.360 nan 0.000 0.491 15 A N -0.421 122.508 122.820 0.181 0.000 1.942 15 A HA 0.010 4.326 4.320 -0.006 0.000 0.209 15 A C 1.892 179.586 177.584 0.184 0.000 1.214 15 A CA 0.258 52.401 52.037 0.177 0.000 0.686 15 A CB -0.636 18.409 19.000 0.076 0.000 0.871 15 A HN 0.276 nan 8.150 nan 0.000 0.460 16 F N 1.898 121.847 119.950 -0.002 0.000 2.120 16 F HA -0.215 4.309 4.527 -0.004 0.000 0.300 16 F C 2.319 178.067 175.800 -0.086 0.000 1.095 16 F CA 2.214 60.098 58.000 -0.193 0.000 1.249 16 F CB -0.242 38.603 39.000 -0.258 0.000 0.995 16 F HN 0.189 nan 8.300 nan 0.000 0.480 17 S N 0.859 116.572 115.700 0.021 0.000 2.387 17 S HA -0.084 4.382 4.470 -0.006 0.000 0.226 17 S C 2.147 176.674 174.600 -0.122 0.000 1.026 17 S CA 0.862 59.012 58.200 -0.083 0.000 0.972 17 S CB -0.584 62.692 63.200 0.127 0.000 0.814 17 S HN 0.441 nan 8.310 nan 0.000 0.477 18 L N 0.148 121.353 121.223 -0.029 0.000 2.129 18 L HA -0.123 4.213 4.340 -0.006 0.000 0.212 18 L C 0.919 177.543 176.870 -0.411 0.000 1.087 18 L CA 1.637 56.367 54.840 -0.183 0.000 0.757 18 L CB -0.235 41.730 42.059 -0.157 0.000 0.896 18 L HN 0.330 nan 8.230 nan 0.000 0.434 19 F N -1.380 118.426 119.950 -0.241 0.000 2.641 19 F HA 0.127 4.650 4.527 -0.007 0.000 0.302 19 F C 0.634 176.249 175.800 -0.307 0.000 1.098 19 F CA -0.713 57.141 58.000 -0.242 0.000 1.318 19 F CB -0.160 38.705 39.000 -0.226 0.000 1.035 19 F HN -0.041 nan 8.300 nan 0.000 0.551 20 D N 1.202 121.442 120.400 -0.267 0.000 2.517 20 D HA 0.015 4.651 4.640 -0.006 0.000 0.220 20 D C 1.599 177.777 176.300 -0.203 0.000 1.158 20 D CA 0.167 53.975 54.000 -0.321 0.000 0.992 20 D CB 0.443 40.974 40.800 -0.448 0.000 1.058 20 D HN -0.143 nan 8.370 nan 0.000 0.516 21 K N 2.579 122.884 120.400 -0.158 0.000 1.987 21 K HA -0.169 4.148 4.320 -0.006 0.000 0.216 21 K C 0.650 177.190 176.600 -0.100 0.000 1.051 21 K CA 1.444 57.657 56.287 -0.123 0.000 0.942 21 K CB -0.341 32.102 32.500 -0.096 0.000 0.722 21 K HN 0.560 nan 8.250 nan 0.000 0.444 22 D N -0.136 120.211 120.400 -0.088 0.000 2.413 22 D HA -0.045 4.591 4.640 -0.006 0.000 0.262 22 D C 0.948 177.212 176.300 -0.060 0.000 1.254 22 D CA 0.909 54.870 54.000 -0.065 0.000 0.942 22 D CB -1.020 39.748 40.800 -0.054 0.000 0.937 22 D HN 0.486 nan 8.370 nan 0.000 0.508 23 G N 1.635 110.392 108.800 -0.072 0.000 2.291 23 G HA2 -0.416 3.540 3.960 -0.006 0.000 0.287 23 G HA3 -0.416 3.540 3.960 -0.006 0.000 0.287 23 G C 0.516 175.403 174.900 -0.022 0.000 0.998 23 G CA 1.333 46.404 45.100 -0.048 0.000 0.728 23 G HN 0.600 nan 8.290 nan 0.000 0.519 24 D N -0.689 119.686 120.400 -0.042 0.000 2.125 24 D HA 0.427 5.063 4.640 -0.006 0.000 0.266 24 D C 1.776 178.061 176.300 -0.025 0.000 1.124 24 D CA 1.289 55.288 54.000 -0.002 0.000 0.913 24 D CB -0.694 40.105 40.800 -0.001 0.000 0.964 24 D HN 0.956 nan 8.370 nan 0.000 0.370 25 G N -1.439 107.256 108.800 -0.173 0.000 4.983 25 G HA2 0.322 4.278 3.960 -0.006 0.000 0.209 25 G HA3 0.322 4.278 3.960 -0.006 0.000 0.209 25 G C -0.481 174.122 174.900 -0.495 0.000 0.863 25 G CA 0.184 44.842 45.100 -0.737 0.000 0.793 25 G HN 0.768 nan 8.290 nan 0.000 0.341 26 T N -0.761 113.688 114.554 -0.174 0.000 2.952 26 T HA 0.697 5.043 4.350 -0.006 0.000 0.305 26 T C -0.432 174.214 174.700 -0.090 0.000 1.064 26 T CA -0.804 61.286 62.100 -0.017 0.000 1.008 26 T CB 2.067 70.942 68.868 0.012 0.000 1.078 26 T HN 0.839 nan 8.240 nan 0.000 0.459 27 I N 0.512 121.043 120.570 -0.064 0.000 2.474 27 I HA 0.694 4.860 4.170 -0.006 0.000 0.294 27 I C 0.523 176.600 176.117 -0.066 0.000 1.005 27 I CA -0.949 60.250 61.300 -0.169 0.000 1.113 27 I CB 2.028 39.818 38.000 -0.350 0.000 1.289 27 I HN 0.865 nan 8.210 nan 0.000 0.436 28 T N 1.255 115.767 114.554 -0.069 0.000 2.748 28 T HA 0.110 4.456 4.350 -0.006 0.000 0.304 28 T C 1.143 175.830 174.700 -0.023 0.000 1.041 28 T CA 0.213 62.293 62.100 -0.033 0.000 1.033 28 T CB 0.845 69.693 68.868 -0.035 0.000 0.995 28 T HN 0.756 nan 8.240 nan 0.000 0.536 29 T N 1.945 116.496 114.554 -0.005 0.000 2.555 29 T HA -0.152 4.194 4.350 -0.006 0.000 0.264 29 T C 1.931 176.625 174.700 -0.010 0.000 1.083 29 T CA 2.031 64.134 62.100 0.004 0.000 1.179 29 T CB -0.568 68.304 68.868 0.007 0.000 0.863 29 T HN 0.736 nan 8.240 nan 0.000 0.412 30 K N 1.471 121.862 120.400 -0.015 0.000 2.127 30 K HA -0.151 4.165 4.320 -0.006 0.000 0.208 30 K C 2.190 178.766 176.600 -0.039 0.000 1.047 30 K CA 1.512 57.786 56.287 -0.022 0.000 0.927 30 K CB -0.313 32.176 32.500 -0.018 0.000 0.716 30 K HN 0.514 nan 8.250 nan 0.000 0.450 31 E N 0.061 120.231 120.200 -0.050 0.000 2.047 31 E HA -0.150 4.197 4.350 -0.006 0.000 0.191 31 E C 1.862 178.389 176.600 -0.120 0.000 0.987 31 E CA 0.892 57.243 56.400 -0.081 0.000 0.799 31 E CB -0.166 29.469 29.700 -0.108 0.000 0.752 31 E HN 0.133 nan 8.360 nan 0.000 0.449 32 L N 0.992 122.168 121.223 -0.079 0.000 2.012 32 L HA -0.107 4.230 4.340 -0.006 0.000 0.210 32 L C 2.181 179.028 176.870 -0.039 0.000 1.073 32 L CA 2.440 57.256 54.840 -0.040 0.000 0.748 32 L CB -1.178 40.918 42.059 0.063 0.000 0.891 32 L HN 0.130 nan 8.230 nan 0.000 0.431 33 G N -1.617 107.164 108.800 -0.031 0.000 2.556 33 G HA2 -0.352 3.605 3.960 -0.006 0.000 0.220 33 G HA3 -0.352 3.605 3.960 -0.006 0.000 0.220 33 G C 1.404 176.244 174.900 -0.100 0.000 1.156 33 G CA 1.585 46.661 45.100 -0.040 0.000 0.766 33 G HN 0.495 nan 8.290 nan 0.000 0.583 34 T N 0.690 115.150 114.554 -0.157 0.000 2.857 34 T HA -0.034 4.312 4.350 -0.006 0.000 0.266 34 T C 2.552 176.936 174.700 -0.527 0.000 1.048 34 T CA 1.034 62.960 62.100 -0.290 0.000 1.139 34 T CB -0.233 68.472 68.868 -0.271 0.000 0.874 34 T HN 0.105 nan 8.240 nan 0.000 0.455 35 V N 2.169 121.801 119.914 -0.471 0.000 2.287 35 V HA -0.241 3.875 4.120 -0.006 0.000 0.248 35 V C 2.581 178.494 176.094 -0.301 0.000 1.053 35 V CA 1.746 63.738 62.300 -0.512 0.000 1.027 35 V CB -0.802 30.820 31.823 -0.334 0.000 0.646 35 V HN 0.464 nan 8.190 nan 0.000 0.447 36 M N -0.318 119.213 119.600 -0.115 0.000 2.059 36 M HA -0.177 4.299 4.480 -0.006 0.000 0.259 36 M C 2.513 178.750 176.300 -0.104 0.000 1.072 36 M CA 1.978 57.261 55.300 -0.028 0.000 1.117 36 M CB -0.770 31.865 32.600 0.057 0.000 1.320 36 M HN 0.226 nan 8.290 nan 0.000 0.408 37 R N 0.774 121.201 120.500 -0.123 0.000 2.112 37 R HA -0.182 4.155 4.340 -0.006 0.000 0.242 37 R C 2.523 178.737 176.300 -0.143 0.000 1.137 37 R CA 2.170 58.201 56.100 -0.116 0.000 0.944 37 R CB -1.080 29.151 30.300 -0.114 0.000 0.857 37 R HN 0.549 nan 8.270 nan 0.000 0.435 38 S N 1.266 116.823 115.700 -0.238 0.000 2.374 38 S HA -0.157 4.309 4.470 -0.006 0.000 0.227 38 S C 1.979 176.495 174.600 -0.139 0.000 1.037 38 S CA 1.197 59.266 58.200 -0.218 0.000 1.024 38 S CB -0.426 62.512 63.200 -0.438 0.000 0.861 38 S HN 0.323 nan 8.310 nan 0.000 0.456 39 L N 0.833 121.960 121.223 -0.161 0.000 2.551 39 L HA 0.175 4.511 4.340 -0.006 0.000 0.228 39 L C 1.809 178.613 176.870 -0.110 0.000 1.153 39 L CA 0.705 55.456 54.840 -0.149 0.000 0.851 39 L CB -0.532 41.388 42.059 -0.232 0.000 0.959 39 L HN 0.776 nan 8.230 nan 0.000 0.451 40 G N -0.548 108.200 108.800 -0.087 0.000 2.148 40 G HA2 -0.158 3.799 3.960 -0.006 0.000 0.157 40 G HA3 -0.158 3.799 3.960 -0.006 0.000 0.157 40 G C -0.084 174.786 174.900 -0.049 0.000 1.012 40 G CA -0.458 44.605 45.100 -0.062 0.000 0.677 40 G HN 0.398 nan 8.290 nan 0.000 0.506 41 Q N -0.233 119.539 119.800 -0.047 0.000 2.587 41 Q HA 0.691 5.027 4.340 -0.006 0.000 0.293 41 Q C -0.859 175.123 176.000 -0.031 0.000 1.083 41 Q CA -1.045 54.742 55.803 -0.027 0.000 0.792 41 Q CB 1.944 30.681 28.738 -0.001 0.000 1.484 41 Q HN 0.379 nan 8.270 nan 0.000 0.446 42 N N 0.017 118.705 118.700 -0.020 0.000 2.616 42 N HA 0.288 5.024 4.740 -0.006 0.000 0.281 42 N C -3.124 172.380 175.510 -0.009 0.000 1.145 42 N CA -1.179 51.859 53.050 -0.020 0.000 0.919 42 N CB 1.482 39.952 38.487 -0.028 0.000 1.509 42 N HN 0.312 nan 8.380 nan 0.000 0.537 43 P HA 0.208 nan 4.420 nan 0.000 0.282 43 P C 0.382 177.682 177.300 -0.000 0.000 1.249 43 P CA -0.030 63.074 63.100 0.007 0.000 0.806 43 P CB 0.929 32.641 31.700 0.021 0.000 0.984 44 T N -1.462 113.092 114.554 -0.000 0.000 2.802 44 T HA 0.038 4.384 4.350 -0.006 0.000 0.305 44 T C 1.258 175.957 174.700 -0.001 0.000 1.053 44 T CA -0.145 61.953 62.100 -0.003 0.000 1.058 44 T CB 0.368 69.234 68.868 -0.003 0.000 0.988 44 T HN 0.420 nan 8.240 nan 0.000 0.539 45 E N 1.022 121.221 120.200 -0.003 0.000 2.097 45 E HA -0.191 4.156 4.350 -0.006 0.000 0.196 45 E C 2.252 178.853 176.600 0.002 0.000 1.000 45 E CA 1.478 57.877 56.400 -0.002 0.000 0.804 45 E CB -0.371 29.327 29.700 -0.003 0.000 0.740 45 E HN 0.806 nan 8.360 nan 0.000 0.454 46 A N 0.732 123.553 122.820 0.002 0.000 2.063 46 A HA -0.045 4.271 4.320 -0.006 0.000 0.211 46 A C 1.909 179.498 177.584 0.007 0.000 1.177 46 A CA 0.360 52.399 52.037 0.004 0.000 0.759 46 A CB -0.001 19.001 19.000 0.003 0.000 0.857 46 A HN 0.171 nan 8.150 nan 0.000 0.468 47 E N -0.243 119.961 120.200 0.007 0.000 2.338 47 E HA -0.143 4.203 4.350 -0.006 0.000 0.197 47 E C 1.632 178.241 176.600 0.016 0.000 1.007 47 E CA 0.752 57.157 56.400 0.009 0.000 0.849 47 E CB -0.091 29.613 29.700 0.006 0.000 0.774 47 E HN 0.435 nan 8.360 nan 0.000 0.506 48 L N 0.824 122.057 121.223 0.017 0.000 2.201 48 L HA -0.123 4.213 4.340 -0.006 0.000 0.212 48 L C 1.809 178.698 176.870 0.030 0.000 1.105 48 L CA 1.503 56.359 54.840 0.025 0.000 0.775 48 L CB -0.088 41.983 42.059 0.019 0.000 0.913 48 L HN 0.051 nan 8.230 nan 0.000 0.440 49 Q N -0.525 119.289 119.800 0.023 0.000 2.061 49 Q HA -0.109 4.228 4.340 -0.006 0.000 0.195 49 Q C 1.859 177.874 176.000 0.025 0.000 0.967 49 Q CA 1.478 57.295 55.803 0.024 0.000 0.829 49 Q CB -0.380 28.368 28.738 0.017 0.000 0.900 49 Q HN 0.372 nan 8.270 nan 0.000 0.450 50 D N -0.213 120.199 120.400 0.020 0.000 2.244 50 D HA -0.225 4.411 4.640 -0.006 0.000 0.197 50 D C 1.531 177.844 176.300 0.022 0.000 1.006 50 D CA 1.509 55.519 54.000 0.017 0.000 0.888 50 D CB -0.047 40.761 40.800 0.012 0.000 0.912 50 D HN 0.310 nan 8.370 nan 0.000 0.452 51 M N -0.794 118.824 119.600 0.030 0.000 2.160 51 M HA 0.042 4.518 4.480 -0.006 0.000 0.264 51 M C 2.317 178.647 176.300 0.050 0.000 1.073 51 M CA 0.756 56.079 55.300 0.038 0.000 1.142 51 M CB 0.034 32.664 32.600 0.050 0.000 1.358 51 M HN -0.014 nan 8.290 nan 0.000 0.422 52 I N 0.430 121.035 120.570 0.058 0.000 2.617 52 I HA -0.221 3.945 4.170 -0.006 0.000 0.256 52 I C 1.963 178.107 176.117 0.045 0.000 1.167 52 I CA 1.223 62.561 61.300 0.063 0.000 1.469 52 I CB -0.094 37.944 38.000 0.064 0.000 1.098 52 I HN 0.339 nan 8.210 nan 0.000 0.436 53 N N 1.041 119.762 118.700 0.034 0.000 2.188 53 N HA -0.248 4.488 4.740 -0.006 0.000 0.184 53 N C 1.726 177.250 175.510 0.023 0.000 1.018 53 N CA 1.345 54.411 53.050 0.026 0.000 0.858 53 N CB 0.013 38.512 38.487 0.020 0.000 0.989 53 N HN 0.150 nan 8.380 nan 0.000 0.426 54 E N -0.632 119.581 120.200 0.023 0.000 2.265 54 E HA -0.049 4.297 4.350 -0.006 0.000 0.196 54 E C -0.037 176.575 176.600 0.020 0.000 0.996 54 E CA 0.653 57.063 56.400 0.018 0.000 0.832 54 E CB 0.112 29.820 29.700 0.013 0.000 0.756 54 E HN 0.379 nan 8.360 nan 0.000 0.491 55 V N -0.605 119.325 119.914 0.027 0.000 2.326 55 V HA 0.302 4.418 4.120 -0.006 0.000 0.254 55 V C -0.362 175.750 176.094 0.031 0.000 1.022 55 V CA -0.695 61.622 62.300 0.028 0.000 1.074 55 V CB 0.877 32.719 31.823 0.033 0.000 1.305 55 V HN -0.182 nan 8.190 nan 0.000 0.506 56 D N 3.687 124.103 120.400 0.026 0.000 2.671 56 D HA 0.414 5.050 4.640 -0.006 0.000 0.228 56 D C 1.039 177.355 176.300 0.025 0.000 1.102 56 D CA 0.569 54.584 54.000 0.026 0.000 1.044 56 D CB 1.049 41.862 40.800 0.021 0.000 1.113 56 D HN 0.729 nan 8.370 nan 0.000 0.480 57 A N 1.882 124.720 122.820 0.030 0.000 2.713 57 A HA 0.198 4.515 4.320 -0.006 0.000 0.296 57 A C 0.414 178.018 177.584 0.034 0.000 1.255 57 A CA -0.347 51.708 52.037 0.030 0.000 0.955 57 A CB 0.511 19.529 19.000 0.031 0.000 1.149 57 A HN 0.167 nan 8.150 nan 0.000 0.538 58 D N -1.594 118.826 120.400 0.033 0.000 2.846 58 D HA 0.281 4.917 4.640 -0.006 0.000 0.273 58 D C 0.846 177.161 176.300 0.026 0.000 1.145 58 D CA -0.219 53.801 54.000 0.034 0.000 1.091 58 D CB 0.585 41.410 40.800 0.040 0.000 1.364 58 D HN 0.054 nan 8.370 nan 0.000 0.613 59 G N 0.189 109.004 108.800 0.024 0.000 3.229 59 G HA2 -0.094 3.862 3.960 -0.006 0.000 0.214 59 G HA3 -0.094 3.862 3.960 -0.006 0.000 0.214 59 G C 0.419 175.328 174.900 0.016 0.000 1.256 59 G CA 0.233 45.344 45.100 0.018 0.000 1.042 59 G HN 0.509 nan 8.290 nan 0.000 0.497 60 N N -1.207 117.505 118.700 0.019 0.000 2.708 60 N HA -0.134 4.602 4.740 -0.006 0.000 0.255 60 N C 1.131 176.651 175.510 0.017 0.000 1.046 60 N CA 1.467 54.527 53.050 0.018 0.000 0.715 60 N CB -1.094 37.401 38.487 0.014 0.000 0.895 60 N HN 0.618 nan 8.380 nan 0.000 0.545 61 G N -2.658 106.155 108.800 0.021 0.000 4.258 61 G HA2 0.062 4.018 3.960 -0.006 0.000 0.208 61 G HA3 0.062 4.018 3.960 -0.006 0.000 0.208 61 G C 0.062 174.976 174.900 0.023 0.000 0.777 61 G CA 0.316 45.428 45.100 0.019 0.000 0.836 61 G HN 0.625 nan 8.290 nan 0.000 0.499 62 T N 0.105 114.677 114.554 0.029 0.000 2.938 62 T HA 0.778 5.124 4.350 -0.006 0.000 0.285 62 T C -0.968 173.768 174.700 0.059 0.000 1.028 62 T CA -0.425 61.696 62.100 0.035 0.000 1.005 62 T CB 1.603 70.486 68.868 0.024 0.000 1.157 62 T HN 0.903 nan 8.240 nan 0.000 0.550 63 I N 1.917 122.536 120.570 0.082 0.000 2.644 63 I HA 0.472 4.638 4.170 -0.006 0.000 0.291 63 I C -0.653 175.558 176.117 0.156 0.000 1.180 63 I CA -0.862 60.510 61.300 0.121 0.000 1.040 63 I CB 1.978 40.069 38.000 0.153 0.000 1.255 63 I HN 0.886 nan 8.210 nan 0.000 0.422 64 D N 5.835 126.320 120.400 0.141 0.000 2.277 64 D HA 0.233 4.869 4.640 -0.006 0.000 0.279 64 D C 0.698 176.997 176.300 -0.002 0.000 1.197 64 D CA 0.224 54.306 54.000 0.136 0.000 1.037 64 D CB 0.196 41.140 40.800 0.240 0.000 1.128 64 D HN 0.422 nan 8.370 nan 0.000 0.531 65 F N -0.794 119.048 119.950 -0.180 0.000 2.074 65 F HA 0.171 4.694 4.527 -0.006 0.000 0.290 65 F C -0.647 175.011 175.800 -0.236 0.000 1.118 65 F CA 0.135 57.815 58.000 -0.532 0.000 1.199 65 F CB -2.338 36.490 39.000 -0.287 0.000 1.012 65 F HN 0.206 nan 8.300 nan 0.000 0.472 66 P HA -0.163 nan 4.420 nan 0.000 0.215 66 P C 1.509 178.844 177.300 0.059 0.000 1.157 66 P CA 1.791 64.925 63.100 0.057 0.000 0.874 66 P CB -0.085 31.638 31.700 0.039 0.000 0.790 67 E N -1.731 118.524 120.200 0.091 0.000 2.208 67 E HA -0.239 4.107 4.350 -0.006 0.000 0.202 67 E C 1.775 178.453 176.600 0.130 0.000 1.014 67 E CA 1.212 57.670 56.400 0.097 0.000 0.819 67 E CB -0.664 29.108 29.700 0.120 0.000 0.735 67 E HN 0.297 nan 8.360 nan 0.000 0.469 68 F N 0.853 120.774 119.950 -0.047 0.000 2.092 68 F HA -0.107 4.418 4.527 -0.004 0.000 0.286 68 F C 2.229 178.003 175.800 -0.043 0.000 1.116 68 F CA 0.667 58.648 58.000 -0.032 0.000 1.185 68 F CB -0.780 38.141 39.000 -0.132 0.000 1.034 68 F HN -0.017 nan 8.300 nan 0.000 0.479 69 L N 0.521 121.680 121.223 -0.107 0.000 2.089 69 L HA -0.226 4.110 4.340 -0.006 0.000 0.213 69 L C 2.047 178.748 176.870 -0.283 0.000 1.079 69 L CA 2.553 57.233 54.840 -0.267 0.000 0.758 69 L CB -1.751 40.252 42.059 -0.095 0.000 0.891 69 L HN 0.318 nan 8.230 nan 0.000 0.433 70 T N -0.647 113.811 114.554 -0.159 0.000 3.055 70 T HA -0.043 4.303 4.350 -0.006 0.000 0.265 70 T C 1.620 176.236 174.700 -0.139 0.000 1.111 70 T CA 1.067 63.088 62.100 -0.131 0.000 1.118 70 T CB -0.168 68.660 68.868 -0.067 0.000 0.909 70 T HN 0.362 nan 8.240 nan 0.000 0.501 71 M N 0.008 119.510 119.600 -0.163 0.000 2.428 71 M HA 0.247 4.723 4.480 -0.006 0.000 0.239 71 M C -0.238 175.940 176.300 -0.204 0.000 1.121 71 M CA 0.436 55.657 55.300 -0.132 0.000 1.019 71 M CB 0.008 32.577 32.600 -0.051 0.000 1.485 71 M HN 0.010 nan 8.290 nan 0.000 0.484 72 M N 1.200 120.590 119.600 -0.349 0.000 3.512 72 M HA 0.330 4.806 4.480 -0.006 0.000 0.231 72 M C 0.399 176.504 176.300 -0.324 0.000 1.345 72 M CA -0.083 54.977 55.300 -0.399 0.000 1.504 72 M CB -0.661 31.467 32.600 -0.786 0.000 1.074 72 M HN 0.340 nan 8.290 nan 0.000 0.615 73 A N 0.095 122.799 122.820 -0.193 0.000 1.535 73 A HA 0.210 4.527 4.320 -0.006 0.000 0.215 73 A C 1.873 179.404 177.584 -0.088 0.000 1.813 73 A CA -0.150 51.802 52.037 -0.141 0.000 1.373 73 A CB 0.282 19.204 19.000 -0.129 0.000 1.304 73 A HN 0.357 nan 8.150 nan 0.000 0.391 74 R N 0.399 120.854 120.500 -0.075 0.000 2.208 74 R HA -0.191 4.145 4.340 -0.006 0.000 0.262 74 R C 0.921 177.200 176.300 -0.035 0.000 1.166 74 R CA 2.111 58.183 56.100 -0.046 0.000 0.987 74 R CB -0.351 29.928 30.300 -0.035 0.000 0.887 74 R HN 0.553 nan 8.270 nan 0.000 0.459 75 K N -1.145 119.232 120.400 -0.038 0.000 2.706 75 K HA 0.130 4.446 4.320 -0.006 0.000 0.203 75 K C 0.496 177.084 176.600 -0.019 0.000 1.102 75 K CA -0.054 56.221 56.287 -0.021 0.000 1.058 75 K CB 0.460 32.957 32.500 -0.006 0.000 0.779 75 K HN -0.080 nan 8.250 nan 0.000 0.483 76 M N -0.235 119.339 119.600 -0.043 0.000 2.241 76 M HA 0.257 4.733 4.480 -0.006 0.000 0.374 76 M C 0.295 176.563 176.300 -0.054 0.000 0.922 76 M CA 0.237 55.513 55.300 -0.041 0.000 1.031 76 M CB 0.866 33.421 32.600 -0.076 0.000 1.864 76 M HN -0.130 nan 8.290 nan 0.000 0.636 77 K N 0.123 120.490 120.400 -0.055 0.000 2.397 77 K HA 0.242 4.558 4.320 -0.006 0.000 0.202 77 K C 0.687 177.269 176.600 -0.030 0.000 1.022 77 K CA 0.556 56.812 56.287 -0.051 0.000 1.141 77 K CB 0.139 32.603 32.500 -0.058 0.000 0.857 77 K HN 0.470 nan 8.250 nan 0.000 0.514 78 D N -1.874 118.514 120.400 -0.021 0.000 2.954 78 D HA -0.042 4.594 4.640 -0.006 0.000 0.266 78 D C -0.357 175.941 176.300 -0.002 0.000 1.277 78 D CA 0.262 54.256 54.000 -0.011 0.000 1.130 78 D CB 0.424 41.217 40.800 -0.011 0.000 1.440 78 D HN 0.048 nan 8.370 nan 0.000 0.427 79 T N 1.194 115.749 114.554 0.001 0.000 2.800 79 T HA -0.041 4.305 4.350 -0.006 0.000 0.283 79 T C -0.015 174.696 174.700 0.017 0.000 0.999 79 T CA 0.908 63.014 62.100 0.010 0.000 1.176 79 T CB 0.044 68.920 68.868 0.014 0.000 0.973 79 T HN 0.082 nan 8.240 nan 0.000 0.519 80 D N 2.226 122.638 120.400 0.021 0.000 2.563 80 D HA 0.066 4.702 4.640 -0.006 0.000 0.256 80 D C 1.758 178.080 176.300 0.036 0.000 1.400 80 D CA 0.203 54.220 54.000 0.028 0.000 0.800 80 D CB 0.364 41.177 40.800 0.022 0.000 1.145 80 D HN 0.670 nan 8.370 nan 0.000 0.501 81 S N 0.585 116.306 115.700 0.034 0.000 2.399 81 S HA -0.218 4.248 4.470 -0.006 0.000 0.231 81 S C 1.802 176.437 174.600 0.060 0.000 1.022 81 S CA 1.035 59.260 58.200 0.041 0.000 0.983 81 S CB -0.115 63.101 63.200 0.027 0.000 0.803 81 S HN 0.331 nan 8.310 nan 0.000 0.480 82 E N 1.401 121.638 120.200 0.061 0.000 2.136 82 E HA -0.344 4.002 4.350 -0.006 0.000 0.208 82 E C 1.923 178.594 176.600 0.119 0.000 1.035 82 E CA 1.912 58.365 56.400 0.088 0.000 0.838 82 E CB -0.278 29.470 29.700 0.081 0.000 0.748 82 E HN 0.655 nan 8.360 nan 0.000 0.459 83 E N 0.168 120.423 120.200 0.091 0.000 2.015 83 E HA -0.185 4.162 4.350 -0.006 0.000 0.191 83 E C 1.891 178.560 176.600 0.115 0.000 0.991 83 E CA 1.514 57.968 56.400 0.089 0.000 0.802 83 E CB -0.123 29.613 29.700 0.060 0.000 0.759 83 E HN 0.208 nan 8.360 nan 0.000 0.447 84 E N 0.403 120.664 120.200 0.102 0.000 2.095 84 E HA -0.241 4.105 4.350 -0.006 0.000 0.212 84 E C 2.030 178.737 176.600 0.179 0.000 1.044 84 E CA 1.628 58.098 56.400 0.116 0.000 0.857 84 E CB -0.419 29.335 29.700 0.091 0.000 0.764 84 E HN 0.342 nan 8.360 nan 0.000 0.462 85 I N -0.011 120.674 120.570 0.192 0.000 2.423 85 I HA -0.285 3.881 4.170 -0.006 0.000 0.254 85 I C 2.511 178.919 176.117 0.485 0.000 1.151 85 I CA 1.151 62.623 61.300 0.287 0.000 1.421 85 I CB -0.226 37.883 38.000 0.181 0.000 1.079 85 I HN 0.063 nan 8.210 nan 0.000 0.431 86 R N 1.016 121.743 120.500 0.379 0.000 2.236 86 R HA -0.090 4.246 4.340 -0.006 0.000 0.208 86 R C 1.810 178.258 176.300 0.247 0.000 1.036 86 R CA 0.896 57.189 56.100 0.322 0.000 1.001 86 R CB 0.134 30.456 30.300 0.036 0.000 0.896 86 R HN 0.429 nan 8.270 nan 0.000 0.464 87 E N -0.230 120.109 120.200 0.231 0.000 2.140 87 E HA -0.003 4.343 4.350 -0.006 0.000 0.191 87 E C 1.897 178.638 176.600 0.235 0.000 0.973 87 E CA 0.650 57.157 56.400 0.179 0.000 0.829 87 E CB 0.080 29.854 29.700 0.123 0.000 0.781 87 E HN 0.372 nan 8.360 nan 0.000 0.466 88 A N 1.465 124.482 122.820 0.328 0.000 1.933 88 A HA -0.187 4.129 4.320 -0.006 0.000 0.218 88 A C 1.945 179.814 177.584 0.475 0.000 1.175 88 A CA 1.036 53.330 52.037 0.429 0.000 0.628 88 A CB -0.704 18.597 19.000 0.501 0.000 0.814 88 A HN 0.279 nan 8.150 nan 0.000 0.444 89 F N 0.713 120.820 119.950 0.261 0.000 2.026 89 F HA -0.200 4.323 4.527 -0.007 0.000 0.296 89 F C 2.382 178.153 175.800 -0.047 0.000 1.133 89 F CA 2.159 60.036 58.000 -0.205 0.000 1.188 89 F CB -0.373 38.502 39.000 -0.209 0.000 0.968 89 F HN 0.112 nan 8.300 nan 0.000 0.476 90 R N -0.147 120.472 120.500 0.199 0.000 2.226 90 R HA -0.183 4.153 4.340 -0.006 0.000 0.246 90 R C 2.037 178.313 176.300 -0.040 0.000 1.161 90 R CA 1.325 57.459 56.100 0.057 0.000 0.997 90 R CB -0.865 29.493 30.300 0.098 0.000 0.870 90 R HN 0.300 nan 8.270 nan 0.000 0.465 91 V N -0.002 119.922 119.914 0.016 0.000 2.270 91 V HA -0.209 3.907 4.120 -0.006 0.000 0.245 91 V C 1.757 177.778 176.094 -0.122 0.000 1.043 91 V CA 1.770 64.044 62.300 -0.043 0.000 1.014 91 V CB -0.387 31.415 31.823 -0.036 0.000 0.645 91 V HN 0.153 nan 8.190 nan 0.000 0.447 92 F N 0.231 120.054 119.950 -0.212 0.000 2.206 92 F HA -0.020 4.503 4.527 -0.007 0.000 0.298 92 F C 1.493 177.122 175.800 -0.285 0.000 1.090 92 F CA 1.047 58.918 58.000 -0.215 0.000 1.323 92 F CB -0.384 38.479 39.000 -0.227 0.000 1.028 92 F HN 0.173 nan 8.300 nan 0.000 0.492 93 D N 1.135 121.360 120.400 -0.293 0.000 2.662 93 D HA -0.050 4.586 4.640 -0.006 0.000 0.228 93 D C 1.405 177.629 176.300 -0.127 0.000 1.090 93 D CA 0.232 54.043 54.000 -0.316 0.000 1.118 93 D CB -0.062 40.408 40.800 -0.549 0.000 1.129 93 D HN -0.041 nan 8.370 nan 0.000 0.472 94 K N 1.082 121.447 120.400 -0.059 0.000 2.089 94 K HA -0.165 4.151 4.320 -0.006 0.000 0.210 94 K C 1.166 177.760 176.600 -0.010 0.000 1.048 94 K CA 1.532 57.806 56.287 -0.021 0.000 0.926 94 K CB -0.052 32.466 32.500 0.030 0.000 0.714 94 K HN 0.602 nan 8.250 nan 0.000 0.448 95 D N -1.297 119.102 120.400 -0.003 0.000 2.349 95 D HA 0.001 4.637 4.640 -0.006 0.000 0.215 95 D C 0.941 177.251 176.300 0.018 0.000 1.016 95 D CA 0.826 54.831 54.000 0.008 0.000 0.870 95 D CB -0.010 40.798 40.800 0.014 0.000 0.917 95 D HN 0.226 nan 8.370 nan 0.000 0.524 96 G N 1.926 110.735 108.800 0.016 0.000 2.212 96 G HA2 -0.323 3.633 3.960 -0.006 0.000 0.255 96 G HA3 -0.323 3.633 3.960 -0.006 0.000 0.255 96 G C 0.454 175.393 174.900 0.064 0.000 1.062 96 G CA 0.377 45.497 45.100 0.033 0.000 0.815 96 G HN 0.636 nan 8.290 nan 0.000 0.497 97 N N -0.727 118.033 118.700 0.099 0.000 2.299 97 N HA 0.348 5.085 4.740 -0.006 0.000 0.187 97 N C 1.721 177.364 175.510 0.222 0.000 1.099 97 N CA 0.343 53.496 53.050 0.171 0.000 0.867 97 N CB 0.417 39.025 38.487 0.202 0.000 0.974 97 N HN 1.371 nan 8.380 nan 0.000 0.477 98 G N -0.208 108.676 108.800 0.140 0.000 2.175 98 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.244 98 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.244 98 G C -0.476 174.395 174.900 -0.048 0.000 0.982 98 G CA 0.136 45.265 45.100 0.048 0.000 0.641 98 G HN 0.404 nan 8.290 nan 0.000 0.527 99 Y N -0.752 119.665 120.300 0.194 0.000 2.570 99 Y HA 0.738 5.285 4.550 -0.006 0.000 0.345 99 Y C 0.528 176.434 175.900 0.009 0.000 1.014 99 Y CA -1.227 56.976 58.100 0.173 0.000 1.063 99 Y CB 1.622 40.144 38.460 0.102 0.000 1.272 99 Y HN 0.041 nan 8.280 nan 0.000 0.477 100 I N 2.556 123.209 120.570 0.138 0.000 2.405 100 I HA 0.243 4.409 4.170 -0.006 0.000 0.280 100 I C -0.503 175.654 176.117 0.066 0.000 1.027 100 I CA -0.537 60.748 61.300 -0.025 0.000 1.161 100 I CB 0.890 38.788 38.000 -0.170 0.000 1.300 100 I HN 0.613 nan 8.210 nan 0.000 0.463 101 S N 4.216 119.954 115.700 0.062 0.000 2.584 101 S HA 0.400 4.866 4.470 -0.006 0.000 0.273 101 S C 1.302 175.936 174.600 0.057 0.000 1.311 101 S CA -0.320 57.915 58.200 0.057 0.000 1.034 101 S CB 1.952 65.177 63.200 0.041 0.000 0.939 101 S HN 0.701 nan 8.310 nan 0.000 0.513 102 A N 2.627 125.478 122.820 0.052 0.000 2.042 102 A HA 0.006 4.323 4.320 -0.006 0.000 0.222 102 A C 2.279 179.899 177.584 0.061 0.000 1.167 102 A CA 1.907 53.977 52.037 0.056 0.000 0.649 102 A CB -1.520 17.505 19.000 0.042 0.000 0.809 102 A HN 1.308 nan 8.150 nan 0.000 0.457 103 A N 0.833 123.681 122.820 0.047 0.000 1.845 103 A HA -0.204 4.112 4.320 -0.006 0.000 0.215 103 A C 1.986 179.616 177.584 0.077 0.000 1.195 103 A CA 1.664 53.725 52.037 0.040 0.000 0.616 103 A CB -0.684 18.321 19.000 0.009 0.000 0.832 103 A HN 0.747 nan 8.150 nan 0.000 0.443 104 E N -0.197 120.055 120.200 0.086 0.000 2.106 104 E HA -0.179 4.167 4.350 -0.006 0.000 0.192 104 E C 1.926 178.644 176.600 0.196 0.000 0.984 104 E CA 1.217 57.703 56.400 0.142 0.000 0.806 104 E CB -0.574 29.186 29.700 0.099 0.000 0.750 104 E HN 0.421 nan 8.360 nan 0.000 0.458 105 L N 2.171 123.506 121.223 0.186 0.000 1.944 105 L HA -0.232 4.104 4.340 -0.006 0.000 0.218 105 L C 2.718 179.717 176.870 0.216 0.000 1.075 105 L CA 2.249 57.240 54.840 0.252 0.000 0.767 105 L CB -0.667 41.481 42.059 0.149 0.000 0.890 105 L HN 0.034 nan 8.230 nan 0.000 0.434 106 R N -1.941 118.649 120.500 0.151 0.000 2.117 106 R HA -0.280 4.057 4.340 -0.006 0.000 0.243 106 R C 2.418 178.803 176.300 0.141 0.000 1.143 106 R CA 1.844 58.019 56.100 0.125 0.000 0.968 106 R CB -0.475 29.882 30.300 0.095 0.000 0.863 106 R HN 0.681 nan 8.270 nan 0.000 0.444 107 H N -0.049 119.043 119.070 0.037 0.000 2.256 107 H HA -0.060 4.492 4.556 -0.006 0.000 0.299 107 H C 1.878 177.194 175.328 -0.019 0.000 1.071 107 H CA 2.225 58.276 56.048 0.006 0.000 1.280 107 H CB -0.421 29.338 29.762 -0.005 0.000 1.370 107 H HN 0.004 nan 8.280 nan 0.000 0.490 108 V N 0.742 120.576 119.914 -0.134 0.000 2.720 108 V HA -0.225 3.891 4.120 -0.006 0.000 0.256 108 V C 2.486 178.462 176.094 -0.197 0.000 1.082 108 V CA 1.415 63.521 62.300 -0.324 0.000 1.101 108 V CB -0.570 30.961 31.823 -0.488 0.000 0.693 108 V HN 0.440 nan 8.190 nan 0.000 0.479 109 M N 0.633 120.227 119.600 -0.011 0.000 2.117 109 M HA -0.125 4.351 4.480 -0.006 0.000 0.262 109 M C 2.554 178.850 176.300 -0.006 0.000 1.065 109 M CA 2.510 57.842 55.300 0.054 0.000 1.114 109 M CB -1.481 31.189 32.600 0.118 0.000 1.361 109 M HN 0.684 nan 8.290 nan 0.000 0.408 110 T N -2.071 112.467 114.554 -0.028 0.000 2.812 110 T HA -0.082 4.264 4.350 -0.006 0.000 0.264 110 T C 1.629 176.288 174.700 -0.069 0.000 1.042 110 T CA 1.604 63.686 62.100 -0.029 0.000 1.140 110 T CB -0.682 68.186 68.868 -0.001 0.000 0.870 110 T HN 0.450 nan 8.240 nan 0.000 0.445 111 N N 1.180 119.794 118.700 -0.144 0.000 2.104 111 N HA 0.004 4.740 4.740 -0.006 0.000 0.190 111 N C 1.650 177.098 175.510 -0.103 0.000 1.024 111 N CA 1.238 54.201 53.050 -0.145 0.000 0.853 111 N CB -0.419 37.929 38.487 -0.232 0.000 1.008 111 N HN 0.338 nan 8.380 nan 0.000 0.424 112 L N 0.126 121.284 121.223 -0.108 0.000 2.633 112 L HA 0.007 4.343 4.340 -0.006 0.000 0.235 112 L C 1.213 178.063 176.870 -0.034 0.000 1.163 112 L CA 0.329 55.127 54.840 -0.070 0.000 0.859 112 L CB -0.318 41.701 42.059 -0.067 0.000 0.973 112 L HN 0.350 nan 8.230 nan 0.000 0.451 113 G N 0.017 108.797 108.800 -0.033 0.000 2.144 113 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.218 113 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.218 113 G C -0.037 174.862 174.900 -0.000 0.000 0.988 113 G CA -0.114 44.977 45.100 -0.014 0.000 0.659 113 G HN 0.315 nan 8.290 nan 0.000 0.522 114 E N 0.869 121.072 120.200 0.006 0.000 2.114 114 E HA 0.566 4.912 4.350 -0.006 0.000 0.266 114 E C 0.053 176.666 176.600 0.023 0.000 0.896 114 E CA -0.926 55.485 56.400 0.019 0.000 0.750 114 E CB 0.510 30.230 29.700 0.034 0.000 1.121 114 E HN 0.002 nan 8.360 nan 0.000 0.413 115 K N 4.658 125.070 120.400 0.020 0.000 2.278 115 K HA 0.232 4.548 4.320 -0.006 0.000 0.289 115 K C -0.344 176.272 176.600 0.027 0.000 1.080 115 K CA -0.053 56.248 56.287 0.023 0.000 0.934 115 K CB -0.126 32.385 32.500 0.018 0.000 1.093 115 K HN 0.603 nan 8.250 nan 0.000 0.459 116 L N 1.769 123.013 121.223 0.035 0.000 2.309 116 L HA 0.251 4.587 4.340 -0.006 0.000 0.282 116 L C 0.908 177.798 176.870 0.033 0.000 1.036 116 L CA -0.751 54.111 54.840 0.037 0.000 0.806 116 L CB 1.728 43.816 42.059 0.049 0.000 1.220 116 L HN 0.457 nan 8.230 nan 0.000 0.429 117 T N -0.553 114.018 114.554 0.028 0.000 2.851 117 T HA -0.029 4.318 4.350 -0.006 0.000 0.298 117 T C 0.984 175.700 174.700 0.026 0.000 0.977 117 T CA -0.417 61.698 62.100 0.024 0.000 1.126 117 T CB 0.581 69.460 68.868 0.020 0.000 0.916 117 T HN 0.624 nan 8.240 nan 0.000 0.529 118 D N 2.596 123.010 120.400 0.025 0.000 2.280 118 D HA -0.116 4.520 4.640 -0.006 0.000 0.206 118 D C 1.640 177.954 176.300 0.022 0.000 0.988 118 D CA 1.150 55.165 54.000 0.024 0.000 0.886 118 D CB 0.315 41.127 40.800 0.020 0.000 0.914 118 D HN 0.682 nan 8.370 nan 0.000 0.473 119 E N 0.011 120.223 120.200 0.020 0.000 2.230 119 E HA -0.034 4.313 4.350 -0.006 0.000 0.192 119 E C 0.725 177.336 176.600 0.019 0.000 0.987 119 E CA 0.403 56.813 56.400 0.017 0.000 0.841 119 E CB -0.062 29.646 29.700 0.014 0.000 0.783 119 E HN 0.474 nan 8.360 nan 0.000 0.481 120 E N 0.569 120.782 120.200 0.022 0.000 2.542 120 E HA 0.173 4.519 4.350 -0.006 0.000 0.224 120 E C 0.423 177.040 176.600 0.030 0.000 1.110 120 E CA -0.162 56.252 56.400 0.023 0.000 1.350 120 E CB 0.792 30.505 29.700 0.021 0.000 1.302 120 E HN -0.096 nan 8.360 nan 0.000 0.435 121 V N -0.298 119.635 119.914 0.032 0.000 3.161 121 V HA -0.081 4.035 4.120 -0.006 0.000 0.228 121 V C 1.108 177.224 176.094 0.037 0.000 1.415 121 V CA 0.230 62.555 62.300 0.041 0.000 1.285 121 V CB 0.653 32.505 31.823 0.049 0.000 1.100 121 V HN 0.237 nan 8.190 nan 0.000 0.478 122 D N 0.377 120.796 120.400 0.031 0.000 2.378 122 D HA -0.114 4.522 4.640 -0.006 0.000 0.222 122 D C 1.809 178.124 176.300 0.024 0.000 0.980 122 D CA 0.719 54.735 54.000 0.027 0.000 0.907 122 D CB 0.373 41.186 40.800 0.021 0.000 0.899 122 D HN 0.296 nan 8.370 nan 0.000 0.527 123 Q N 0.060 119.874 119.800 0.024 0.000 2.178 123 Q HA 0.080 4.416 4.340 -0.006 0.000 0.195 123 Q C 2.189 178.202 176.000 0.021 0.000 0.960 123 Q CA 0.488 56.303 55.803 0.020 0.000 0.843 123 Q CB 0.046 28.795 28.738 0.018 0.000 0.927 123 Q HN 0.275 nan 8.270 nan 0.000 0.487 124 M N 0.329 119.944 119.600 0.024 0.000 2.084 124 M HA -0.179 4.298 4.480 -0.006 0.000 0.259 124 M C 2.098 178.415 176.300 0.029 0.000 1.072 124 M CA 1.286 56.600 55.300 0.023 0.000 1.107 124 M CB -0.515 32.100 32.600 0.025 0.000 1.299 124 M HN 0.100 nan 8.290 nan 0.000 0.413 125 I N 0.143 120.736 120.570 0.039 0.000 2.367 125 I HA -0.346 3.821 4.170 -0.006 0.000 0.256 125 I C 2.473 178.616 176.117 0.043 0.000 1.132 125 I CA 1.721 63.050 61.300 0.048 0.000 1.397 125 I CB -1.192 36.838 38.000 0.049 0.000 1.074 125 I HN 0.435 nan 8.210 nan 0.000 0.435 126 R N 0.869 121.388 120.500 0.032 0.000 2.051 126 R HA -0.152 4.184 4.340 -0.006 0.000 0.225 126 R C 2.253 178.567 176.300 0.024 0.000 1.155 126 R CA 1.331 57.447 56.100 0.027 0.000 0.945 126 R CB -0.227 30.085 30.300 0.020 0.000 0.840 126 R HN 0.311 nan 8.270 nan 0.000 0.432 127 E N -0.156 120.055 120.200 0.018 0.000 2.267 127 E HA -0.192 4.155 4.350 -0.006 0.000 0.197 127 E C 1.390 177.997 176.600 0.012 0.000 0.998 127 E CA 1.186 57.592 56.400 0.011 0.000 0.830 127 E CB 0.016 29.719 29.700 0.004 0.000 0.751 127 E HN 0.475 nan 8.360 nan 0.000 0.491 128 A N 0.514 123.347 122.820 0.023 0.000 2.021 128 A HA -0.045 4.271 4.320 -0.006 0.000 0.216 128 A C 0.902 178.513 177.584 0.046 0.000 1.163 128 A CA 0.439 52.495 52.037 0.032 0.000 0.676 128 A CB 0.059 19.092 19.000 0.055 0.000 0.818 128 A HN 0.208 nan 8.150 nan 0.000 0.453 129 D N -0.214 120.215 120.400 0.049 0.000 2.343 129 D HA 0.348 4.984 4.640 -0.006 0.000 0.255 129 D C 0.837 177.159 176.300 0.037 0.000 1.187 129 D CA 0.001 54.034 54.000 0.054 0.000 0.875 129 D CB 0.479 41.311 40.800 0.055 0.000 1.136 129 D HN 0.296 nan 8.370 nan 0.000 0.469 130 I N 1.915 122.507 120.570 0.037 0.000 3.339 130 I HA -0.029 4.137 4.170 -0.006 0.000 0.285 130 I C 1.231 177.363 176.117 0.026 0.000 1.201 130 I CA 0.172 61.486 61.300 0.024 0.000 1.434 130 I CB 0.124 38.134 38.000 0.016 0.000 1.152 130 I HN 0.369 nan 8.210 nan 0.000 0.443 131 D N 0.731 121.153 120.400 0.037 0.000 2.340 131 D HA 0.076 4.712 4.640 -0.006 0.000 0.217 131 D C 1.493 177.811 176.300 0.030 0.000 1.081 131 D CA 0.609 54.630 54.000 0.034 0.000 0.842 131 D CB 0.220 41.047 40.800 0.045 0.000 0.934 131 D HN 0.331 nan 8.370 nan 0.000 0.511 132 G N 2.158 110.976 108.800 0.030 0.000 2.168 132 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.263 132 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.263 132 G C 0.363 175.273 174.900 0.017 0.000 0.977 132 G CA 0.429 45.542 45.100 0.022 0.000 0.659 132 G HN 0.579 nan 8.290 nan 0.000 0.533 133 D N 0.245 120.658 120.400 0.022 0.000 2.519 133 D HA 0.335 4.971 4.640 -0.006 0.000 0.238 133 D C 1.711 178.008 176.300 -0.005 0.000 1.192 133 D CA 0.354 54.354 54.000 -0.000 0.000 0.835 133 D CB -0.556 40.236 40.800 -0.014 0.000 0.975 133 D HN 1.406 nan 8.370 nan 0.000 0.490 134 G N 1.014 109.821 108.800 0.012 0.000 2.284 134 G HA2 -0.346 3.610 3.960 -0.006 0.000 0.268 134 G HA3 -0.346 3.610 3.960 -0.006 0.000 0.268 134 G C 0.219 175.138 174.900 0.033 0.000 0.980 134 G CA 1.101 46.210 45.100 0.015 0.000 0.631 134 G HN 0.678 nan 8.290 nan 0.000 0.548 135 Q N -0.842 118.990 119.800 0.053 0.000 2.433 135 Q HA 0.703 5.039 4.340 -0.006 0.000 0.279 135 Q C -0.451 175.666 176.000 0.195 0.000 1.105 135 Q CA -0.785 55.086 55.803 0.113 0.000 0.815 135 Q CB 2.679 31.476 28.738 0.099 0.000 1.403 135 Q HN 0.868 nan 8.270 nan 0.000 0.435 136 V N 0.113 120.162 119.914 0.225 0.000 2.333 136 V HA 0.433 4.549 4.120 -0.006 0.000 0.274 136 V C -0.588 175.704 176.094 0.331 0.000 1.028 136 V CA -0.727 61.722 62.300 0.248 0.000 0.851 136 V CB -0.078 31.880 31.823 0.226 0.000 1.000 136 V HN 0.871 nan 8.190 nan 0.000 0.456 137 N N 3.268 122.121 118.700 0.256 0.000 2.405 137 N HA 0.220 4.956 4.740 -0.006 0.000 0.269 137 N C 0.783 176.265 175.510 -0.046 0.000 1.249 137 N CA -0.410 52.684 53.050 0.073 0.000 0.974 137 N CB 0.252 38.677 38.487 -0.104 0.000 1.204 137 N HN 0.576 nan 8.380 nan 0.000 0.565 138 Y N -0.247 119.661 120.300 -0.653 0.000 2.128 138 Y HA -0.214 4.332 4.550 -0.007 0.000 0.284 138 Y C 1.722 177.473 175.900 -0.247 0.000 1.154 138 Y CA 2.087 59.649 58.100 -0.896 0.000 1.149 138 Y CB -0.410 37.482 38.460 -0.947 0.000 0.976 138 Y HN 0.673 nan 8.280 nan 0.000 0.505 139 E N 0.522 120.562 120.200 -0.265 0.000 2.033 139 E HA -0.257 4.090 4.350 -0.006 0.000 0.199 139 E C 2.111 178.603 176.600 -0.180 0.000 1.011 139 E CA 2.286 58.538 56.400 -0.246 0.000 0.815 139 E CB -0.408 29.236 29.700 -0.092 0.000 0.755 139 E HN 0.761 nan 8.360 nan 0.000 0.451 140 E N -0.232 119.936 120.200 -0.052 0.000 2.204 140 E HA -0.201 4.145 4.350 -0.006 0.000 0.195 140 E C 1.996 178.615 176.600 0.031 0.000 0.990 140 E CA 0.772 57.172 56.400 0.001 0.000 0.821 140 E CB -0.349 29.387 29.700 0.059 0.000 0.750 140 E HN 0.235 nan 8.360 nan 0.000 0.477 141 F N 2.530 122.406 119.950 -0.123 0.000 2.031 141 F HA -0.198 4.325 4.527 -0.007 0.000 0.295 141 F C 2.281 177.977 175.800 -0.174 0.000 1.133 141 F CA 1.255 59.208 58.000 -0.078 0.000 1.188 141 F CB -0.463 38.580 39.000 0.072 0.000 0.974 141 F HN -0.231 nan 8.300 nan 0.000 0.473 142 V N 0.834 120.600 119.914 -0.246 0.000 2.317 142 V HA -0.365 3.751 4.120 -0.006 0.000 0.251 142 V C 2.523 178.458 176.094 -0.264 0.000 1.065 142 V CA 2.096 64.176 62.300 -0.367 0.000 1.049 142 V CB -0.901 30.596 31.823 -0.544 0.000 0.651 142 V HN 0.422 nan 8.190 nan 0.000 0.450 143 Q N -0.846 118.830 119.800 -0.207 0.000 1.948 143 Q HA -0.242 4.094 4.340 -0.006 0.000 0.205 143 Q C 2.322 178.234 176.000 -0.146 0.000 0.992 143 Q CA 2.177 57.894 55.803 -0.143 0.000 0.849 143 Q CB -0.677 28.002 28.738 -0.099 0.000 0.918 143 Q HN 0.583 nan 8.270 nan 0.000 0.421 144 M N -0.133 119.377 119.600 -0.150 0.000 2.089 144 M HA -0.247 4.229 4.480 -0.006 0.000 0.257 144 M C 2.059 178.235 176.300 -0.206 0.000 1.071 144 M CA 1.721 56.929 55.300 -0.154 0.000 1.096 144 M CB -0.421 32.095 32.600 -0.140 0.000 1.330 144 M HN 0.233 nan 8.290 nan 0.000 0.403 145 M N 0.572 119.979 119.600 -0.322 0.000 2.139 145 M HA -0.156 4.321 4.480 -0.006 0.000 0.260 145 M C 2.304 178.491 176.300 -0.189 0.000 1.078 145 M CA 3.061 58.167 55.300 -0.323 0.000 1.106 145 M CB -1.069 31.246 32.600 -0.475 0.000 1.275 145 M HN 0.528 nan 8.290 nan 0.000 0.425 146 T N -0.496 113.960 114.554 -0.163 0.000 2.777 146 T HA 0.130 4.476 4.350 -0.006 0.000 0.266 146 T C 1.091 175.741 174.700 -0.084 0.000 1.040 146 T CA 0.625 62.664 62.100 -0.102 0.000 1.141 146 T CB -1.443 67.376 68.868 -0.082 0.000 0.868 146 T HN 0.552 nan 8.240 nan 0.000 0.444 147 A N 2.870 125.635 122.820 -0.092 0.000 2.519 147 A HA 0.145 4.461 4.320 -0.006 0.000 0.275 147 A C 0.719 178.267 177.584 -0.060 0.000 1.082 147 A CA 0.166 52.160 52.037 -0.071 0.000 0.841 147 A CB -0.534 18.422 19.000 -0.073 0.000 0.984 147 A HN 0.577 nan 8.150 nan 0.000 0.531 148 K N 0.000 120.372 120.400 -0.046 0.000 2.780 148 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 148 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 148 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543