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 3at1_1_B DATA FIRST_RESID 8 DATA SEQUENCE GVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.904 174.900 0.006 0.000 0.946 8 G CA 0.000 45.103 45.100 0.005 0.000 0.502 9 V N 0.022 119.942 119.914 0.010 0.000 3.087 9 V HA 0.708 4.828 4.120 -0.000 0.000 0.306 9 V C -0.325 175.780 176.094 0.019 0.000 1.187 9 V CA -0.720 61.588 62.300 0.012 0.000 0.999 9 V CB 1.928 33.757 31.823 0.010 0.000 1.049 9 V HN 1.271 nan 8.190 nan 0.000 0.431 10 E N 2.320 122.535 120.200 0.024 0.000 2.568 10 E HA 0.818 5.168 4.350 -0.000 0.000 0.242 10 E C 0.231 176.862 176.600 0.052 0.000 0.945 10 E CA -0.337 56.085 56.400 0.035 0.000 0.918 10 E CB 0.223 29.940 29.700 0.030 0.000 1.386 10 E HN 1.208 nan 8.360 nan 0.000 0.426 11 A N 0.454 123.322 122.820 0.079 0.000 2.591 11 A HA 0.217 4.537 4.320 -0.000 0.000 0.265 11 A C 0.467 178.149 177.584 0.163 0.000 0.946 11 A CA 1.079 53.202 52.037 0.144 0.000 0.928 11 A CB -1.441 17.688 19.000 0.215 0.000 0.816 11 A HN 0.635 nan 8.150 nan 0.000 0.466 12 I N -0.215 120.431 120.570 0.126 0.000 3.436 12 I HA 0.920 5.090 4.170 -0.000 0.000 0.296 12 I C -0.249 175.832 176.117 -0.060 0.000 1.143 12 I CA -1.441 59.894 61.300 0.058 0.000 1.009 12 I CB 2.297 40.295 38.000 -0.003 0.000 1.301 12 I HN 0.706 nan 8.210 nan 0.000 0.503 13 K N 0.971 121.245 120.400 -0.211 0.000 2.498 13 K HA 0.508 4.828 4.320 -0.000 0.000 0.254 13 K C -0.835 175.665 176.600 -0.167 0.000 0.933 13 K CA -0.990 55.059 56.287 -0.398 0.000 0.806 13 K CB 1.723 33.706 32.500 -0.861 0.000 1.301 13 K HN 0.732 nan 8.250 nan 0.000 0.432 14 R N 0.696 121.156 120.500 -0.068 0.000 2.557 14 R HA -0.176 4.163 4.340 -0.000 0.000 0.289 14 R C -0.763 175.526 176.300 -0.019 0.000 1.001 14 R CA 1.130 57.304 56.100 0.123 0.000 0.869 14 R CB -1.413 28.959 30.300 0.119 0.000 2.320 14 R HN 1.052 nan 8.270 nan 0.000 0.517 15 G N 0.628 109.356 108.800 -0.120 0.000 2.506 15 G HA2 0.415 4.375 3.960 -0.000 0.000 0.292 15 G HA3 0.415 4.375 3.960 -0.000 0.000 0.292 15 G C -1.157 173.502 174.900 -0.403 0.000 1.425 15 G CA -0.480 44.333 45.100 -0.479 0.000 0.788 15 G HN 0.174 nan 8.290 nan 0.000 0.490 16 T N -0.238 114.081 114.554 -0.392 0.000 2.902 16 T HA 0.625 4.974 4.350 -0.000 0.000 0.283 16 T C -0.571 174.084 174.700 -0.076 0.000 1.009 16 T CA -0.330 61.684 62.100 -0.144 0.000 1.051 16 T CB 1.740 70.529 68.868 -0.133 0.000 0.999 16 T HN 0.525 nan 8.240 nan 0.000 0.474 17 V N 3.732 123.638 119.914 -0.013 0.000 2.482 17 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 17 V C -0.735 175.365 176.094 0.009 0.000 1.026 17 V CA -0.770 61.528 62.300 -0.004 0.000 0.856 17 V CB 1.288 33.118 31.823 0.011 0.000 1.001 17 V HN 0.728 nan 8.190 nan 0.000 0.424 18 I N 4.630 125.203 120.570 0.004 0.000 2.312 18 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 18 I C 0.031 176.161 176.117 0.023 0.000 1.008 18 I CA 0.185 61.495 61.300 0.016 0.000 1.226 18 I CB 1.100 39.105 38.000 0.010 0.000 1.371 18 I HN 0.504 nan 8.210 nan 0.000 0.468 19 D N 4.433 124.856 120.400 0.038 0.000 2.340 19 D HA 0.215 4.855 4.640 -0.000 0.000 0.243 19 D C -0.071 176.284 176.300 0.092 0.000 0.988 19 D CA -0.725 53.301 54.000 0.044 0.000 0.959 19 D CB 0.985 41.814 40.800 0.047 0.000 1.226 19 D HN 0.616 nan 8.370 nan 0.000 0.509 20 H N 0.591 119.678 119.070 0.028 0.000 2.252 20 H HA -0.174 4.382 4.556 -0.000 0.000 0.309 20 H C -0.212 175.139 175.328 0.038 0.000 0.889 20 H CA -0.064 56.003 56.048 0.031 0.000 1.021 20 H CB -0.745 29.035 29.762 0.029 0.000 1.597 20 H HN 0.162 nan 8.280 nan 0.000 0.317 21 I N 4.471 125.055 120.570 0.024 0.000 2.581 21 I HA 0.042 4.211 4.170 -0.000 0.000 0.288 21 I C -0.810 175.352 176.117 0.075 0.000 1.047 21 I CA -2.505 58.839 61.300 0.074 0.000 1.374 21 I CB 0.578 38.596 38.000 0.030 0.000 1.423 21 I HN 0.338 nan 8.210 nan 0.000 0.549 22 P HA -0.153 nan 4.420 nan 0.000 0.209 22 P C -0.628 176.713 177.300 0.069 0.000 1.167 22 P CA 2.211 65.415 63.100 0.172 0.000 0.941 22 P CB 0.249 32.040 31.700 0.151 0.000 0.787 23 A N -3.574 119.272 122.820 0.043 0.000 1.621 23 A HA 0.184 4.504 4.320 -0.000 0.000 0.299 23 A C -0.436 177.171 177.584 0.039 0.000 0.673 23 A CA -0.362 51.687 52.037 0.021 0.000 0.504 23 A CB -0.671 18.342 19.000 0.022 0.000 1.366 23 A HN 0.175 nan 8.150 nan 0.000 0.349 24 Q N -0.249 119.572 119.800 0.034 0.000 2.452 24 Q HA -0.234 4.106 4.340 -0.000 0.000 0.248 24 Q C 0.740 176.781 176.000 0.068 0.000 0.874 24 Q CA 1.885 57.714 55.803 0.043 0.000 1.208 24 Q CB -1.519 27.237 28.738 0.030 0.000 1.569 24 Q HN 1.114 nan 8.270 nan 0.000 0.579 25 I N -2.625 117.987 120.570 0.070 0.000 4.124 25 I HA 0.074 4.244 4.170 -0.000 0.000 0.311 25 I C 2.208 178.355 176.117 0.049 0.000 1.259 25 I CA 1.284 62.622 61.300 0.063 0.000 1.315 25 I CB -0.896 37.158 38.000 0.090 0.000 1.223 25 I HN 0.173 nan 8.210 nan 0.000 0.441 26 G N 1.099 109.939 108.800 0.066 0.000 2.440 26 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 26 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 26 G C 1.651 176.594 174.900 0.072 0.000 1.154 26 G CA 0.588 45.724 45.100 0.059 0.000 0.767 26 G HN 0.286 nan 8.290 nan 0.000 0.552 27 F N 1.384 121.313 119.950 -0.034 0.000 2.102 27 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 27 F C 2.673 178.433 175.800 -0.067 0.000 1.105 27 F CA 1.839 59.814 58.000 -0.041 0.000 1.239 27 F CB -0.185 38.792 39.000 -0.038 0.000 0.991 27 F HN 0.029 nan 8.300 nan 0.000 0.474 28 K N 0.264 120.613 120.400 -0.085 0.000 2.044 28 K HA -0.215 4.104 4.320 -0.000 0.000 0.210 28 K C 2.131 178.525 176.600 -0.344 0.000 1.049 28 K CA 2.034 58.171 56.287 -0.249 0.000 0.927 28 K CB -0.496 31.881 32.500 -0.204 0.000 0.713 28 K HN 0.357 nan 8.250 nan 0.000 0.443 29 L N 0.489 121.586 121.223 -0.210 0.000 2.046 29 L HA -0.222 4.117 4.340 -0.000 0.000 0.208 29 L C 2.220 179.052 176.870 -0.063 0.000 1.077 29 L CA 0.611 55.417 54.840 -0.057 0.000 0.747 29 L CB -0.422 41.672 42.059 0.058 0.000 0.896 29 L HN 0.197 nan 8.230 nan 0.000 0.432 30 L N -0.456 120.667 121.223 -0.167 0.000 2.042 30 L HA -0.179 4.160 4.340 -0.000 0.000 0.210 30 L C 2.697 179.388 176.870 -0.298 0.000 1.076 30 L CA 1.712 56.431 54.840 -0.203 0.000 0.749 30 L CB -1.346 40.567 42.059 -0.243 0.000 0.893 30 L HN 0.243 nan 8.230 nan 0.000 0.432 31 S N -0.538 114.866 115.700 -0.492 0.000 2.329 31 S HA -0.103 4.366 4.470 -0.000 0.000 0.215 31 S C 1.904 176.323 174.600 -0.301 0.000 1.031 31 S CA 0.461 58.400 58.200 -0.435 0.000 0.985 31 S CB -0.517 62.362 63.200 -0.535 0.000 0.917 31 S HN 0.148 nan 8.310 nan 0.000 0.441 32 L N 1.083 122.081 121.223 -0.374 0.000 1.963 32 L HA -0.056 4.284 4.340 -0.000 0.000 0.220 32 L C 1.893 178.494 176.870 -0.449 0.000 1.076 32 L CA 1.750 56.306 54.840 -0.474 0.000 0.772 32 L CB -1.241 40.368 42.059 -0.750 0.000 0.892 32 L HN 0.302 nan 8.230 nan 0.000 0.435 33 F N -0.531 119.351 119.950 -0.113 0.000 2.769 33 F HA 0.040 4.566 4.527 -0.000 0.000 0.304 33 F C 1.105 176.862 175.800 -0.071 0.000 1.158 33 F CA -0.204 57.756 58.000 -0.067 0.000 1.398 33 F CB -0.377 38.592 39.000 -0.052 0.000 1.094 33 F HN 0.055 nan 8.300 nan 0.000 0.553 34 K N 0.092 120.491 120.400 -0.002 0.000 2.948 34 K HA -0.253 4.067 4.320 -0.000 0.000 0.253 34 K C 0.922 177.526 176.600 0.008 0.000 0.970 34 K CA 0.139 56.419 56.287 -0.012 0.000 0.716 34 K CB -1.758 30.741 32.500 -0.003 0.000 1.249 34 K HN 0.456 nan 8.250 nan 0.000 0.483 35 L N -0.389 120.844 121.223 0.015 0.000 2.191 35 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 35 L C 2.528 179.386 176.870 -0.019 0.000 1.103 35 L CA 1.839 56.681 54.840 0.003 0.000 0.769 35 L CB -0.796 41.265 42.059 0.004 0.000 0.908 35 L HN 0.425 nan 8.230 nan 0.000 0.438 36 T N -2.984 111.552 114.554 -0.030 0.000 2.915 36 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 36 T C 0.911 175.598 174.700 -0.021 0.000 1.071 36 T CA 0.568 62.651 62.100 -0.029 0.000 1.132 36 T CB -0.359 68.483 68.868 -0.042 0.000 0.878 36 T HN 0.347 nan 8.240 nan 0.000 0.479 37 E N 2.190 122.379 120.200 -0.018 0.000 1.802 37 E HA 0.316 4.666 4.350 -0.000 0.000 0.265 37 E C -0.698 175.894 176.600 -0.012 0.000 1.168 37 E CA -0.166 56.226 56.400 -0.013 0.000 1.033 37 E CB 0.126 29.819 29.700 -0.011 0.000 1.095 37 E HN 0.365 nan 8.360 nan 0.000 0.436 38 T N 0.618 115.163 114.554 -0.014 0.000 2.843 38 T HA 0.129 4.479 4.350 -0.000 0.000 0.302 38 T C 0.065 174.756 174.700 -0.015 0.000 1.232 38 T CA -0.752 61.338 62.100 -0.018 0.000 1.009 38 T CB 1.806 70.658 68.868 -0.027 0.000 1.254 38 T HN 0.099 nan 8.240 nan 0.000 0.504 39 D N 0.090 120.480 120.400 -0.016 0.000 2.277 39 D HA 0.082 4.721 4.640 -0.000 0.000 0.209 39 D C 0.626 176.916 176.300 -0.018 0.000 0.970 39 D CA 0.757 54.748 54.000 -0.014 0.000 0.874 39 D CB 0.423 41.216 40.800 -0.011 0.000 0.982 39 D HN 0.261 nan 8.370 nan 0.000 0.504 40 Q N 0.778 120.562 119.800 -0.027 0.000 2.368 40 Q HA 0.240 4.580 4.340 -0.000 0.000 0.237 40 Q C 0.122 176.103 176.000 -0.032 0.000 0.987 40 Q CA -0.104 55.680 55.803 -0.033 0.000 0.896 40 Q CB 0.765 29.472 28.738 -0.052 0.000 1.241 40 Q HN 0.056 nan 8.270 nan 0.000 0.485 41 R N 1.058 121.541 120.500 -0.029 0.000 2.484 41 R HA 0.178 4.518 4.340 -0.000 0.000 0.293 41 R C -0.083 176.198 176.300 -0.032 0.000 1.023 41 R CA 0.403 56.489 56.100 -0.023 0.000 1.037 41 R CB 0.043 30.333 30.300 -0.016 0.000 0.951 41 R HN 0.415 nan 8.270 nan 0.000 0.418 42 I N 1.948 122.504 120.570 -0.023 0.000 2.530 42 I HA 0.346 4.516 4.170 -0.000 0.000 0.297 42 I C -0.067 176.043 176.117 -0.012 0.000 1.011 42 I CA -0.716 60.570 61.300 -0.024 0.000 1.107 42 I CB 2.305 40.292 38.000 -0.022 0.000 1.285 42 I HN 0.600 nan 8.210 nan 0.000 0.436 43 T N 3.535 118.083 114.554 -0.010 0.000 2.886 43 T HA 0.779 5.129 4.350 -0.000 0.000 0.292 43 T C -0.691 174.009 174.700 0.001 0.000 1.012 43 T CA -0.624 61.475 62.100 -0.001 0.000 0.982 43 T CB 1.917 70.785 68.868 -0.000 0.000 1.018 43 T HN 0.204 nan 8.240 nan 0.000 0.451 44 I N 1.617 122.192 120.570 0.009 0.000 2.466 44 I HA 0.646 4.816 4.170 -0.000 0.000 0.289 44 I C 0.482 176.606 176.117 0.012 0.000 1.026 44 I CA -0.610 60.699 61.300 0.014 0.000 1.078 44 I CB 2.112 40.131 38.000 0.032 0.000 1.249 44 I HN 0.976 nan 8.210 nan 0.000 0.429 45 G N 6.031 114.835 108.800 0.006 0.000 2.368 45 G HA2 0.728 4.688 3.960 -0.000 0.000 0.320 45 G HA3 0.728 4.688 3.960 -0.000 0.000 0.320 45 G C -1.171 173.727 174.900 -0.003 0.000 1.158 45 G CA -0.353 44.747 45.100 -0.001 0.000 0.912 45 G HN 0.329 nan 8.290 nan 0.000 0.456 46 L N 1.989 123.210 121.223 -0.003 0.000 2.365 46 L HA 0.497 4.837 4.340 -0.000 0.000 0.273 46 L C 0.007 176.867 176.870 -0.016 0.000 1.000 46 L CA -0.880 53.956 54.840 -0.006 0.000 0.819 46 L CB 1.743 43.803 42.059 0.003 0.000 1.284 46 L HN 0.561 nan 8.230 nan 0.000 0.418 47 N N 2.315 121.000 118.700 -0.025 0.000 2.699 47 N HA -0.156 4.583 4.740 -0.000 0.000 0.257 47 N C -1.067 174.428 175.510 -0.024 0.000 1.077 47 N CA 0.675 53.710 53.050 -0.025 0.000 0.702 47 N CB -1.056 37.420 38.487 -0.018 0.000 0.886 47 N HN 0.472 nan 8.380 nan 0.000 0.549 48 L N -0.358 120.844 121.223 -0.036 0.000 2.397 48 L HA 0.803 5.143 4.340 -0.000 0.000 0.266 48 L C -1.928 174.926 176.870 -0.027 0.000 1.040 48 L CA -1.675 53.148 54.840 -0.028 0.000 0.800 48 L CB 1.199 43.240 42.059 -0.031 0.000 1.324 48 L HN -0.007 nan 8.230 nan 0.000 0.469 49 P HA 0.512 nan 4.420 nan 0.000 0.303 49 P C -1.632 175.672 177.300 0.007 0.000 1.354 49 P CA -0.772 62.328 63.100 -0.001 0.000 1.092 49 P CB 2.220 33.929 31.700 0.014 0.000 1.517 50 S N -0.959 114.754 115.700 0.021 0.000 3.843 50 S HA 0.525 4.995 4.470 -0.000 0.000 0.102 50 S C -0.374 174.255 174.600 0.049 0.000 0.854 50 S CA -0.237 57.980 58.200 0.029 0.000 0.817 50 S CB -1.358 61.853 63.200 0.020 0.000 1.195 50 S HN 1.046 nan 8.310 nan 0.000 0.694 51 G N 1.045 109.885 108.800 0.067 0.000 2.521 51 G HA2 0.302 4.262 3.960 -0.000 0.000 0.589 51 G HA3 0.302 4.262 3.960 -0.000 0.000 0.589 51 G C -0.860 174.123 174.900 0.140 0.000 1.501 51 G CA -0.907 44.249 45.100 0.094 0.000 0.887 51 G HN 0.331 nan 8.290 nan 0.000 0.654 52 E N 0.208 120.469 120.200 0.101 0.000 2.435 52 E HA 0.463 4.812 4.350 -0.000 0.000 0.254 52 E C 1.378 178.034 176.600 0.093 0.000 1.289 52 E CA 0.143 56.594 56.400 0.086 0.000 0.983 52 E CB 0.227 29.944 29.700 0.029 0.000 1.010 52 E HN 1.070 nan 8.360 nan 0.000 0.509 53 M N -1.013 118.620 119.600 0.055 0.000 2.943 53 M HA -0.238 4.242 4.480 -0.000 0.000 0.224 53 M C 0.648 177.039 176.300 0.152 0.000 0.515 53 M CA 1.080 56.407 55.300 0.045 0.000 0.796 53 M CB -1.455 31.077 32.600 -0.113 0.000 2.885 53 M HN 0.816 nan 8.290 nan 0.000 0.509 54 G N 0.322 109.201 108.800 0.131 0.000 4.861 54 G HA2 -0.400 3.559 3.960 -0.000 0.000 0.226 54 G HA3 -0.400 3.559 3.960 -0.000 0.000 0.226 54 G C 0.130 175.086 174.900 0.092 0.000 1.350 54 G CA 0.887 46.045 45.100 0.097 0.000 1.018 54 G HN 0.954 nan 8.290 nan 0.000 0.712 55 R N 0.919 121.484 120.500 0.109 0.000 2.346 55 R HA 0.704 5.044 4.340 -0.000 0.000 0.311 55 R C -0.221 176.022 176.300 -0.095 0.000 0.983 55 R CA -0.256 55.863 56.100 0.032 0.000 0.880 55 R CB 1.356 31.683 30.300 0.045 0.000 1.100 55 R HN 0.776 nan 8.270 nan 0.000 0.453 56 K N 1.408 121.678 120.400 -0.216 0.000 2.572 56 K HA 0.272 4.592 4.320 -0.000 0.000 0.263 56 K C -1.677 174.812 176.600 -0.186 0.000 0.932 56 K CA -0.938 55.108 56.287 -0.403 0.000 0.838 56 K CB 2.021 34.023 32.500 -0.831 0.000 1.366 56 K HN 0.554 nan 8.250 nan 0.000 0.425 57 D N 2.262 122.585 120.400 -0.128 0.000 2.388 57 D HA 0.472 5.111 4.640 -0.000 0.000 0.254 57 D C -0.555 175.709 176.300 -0.059 0.000 1.111 57 D CA -0.572 53.394 54.000 -0.057 0.000 0.993 57 D CB 1.986 42.781 40.800 -0.008 0.000 1.118 57 D HN 0.397 nan 8.370 nan 0.000 0.502 58 L N 0.454 121.660 121.223 -0.027 0.000 2.472 58 L HA 0.501 4.841 4.340 -0.000 0.000 0.260 58 L C -1.708 175.160 176.870 -0.003 0.000 0.963 58 L CA -0.587 54.243 54.840 -0.016 0.000 0.829 58 L CB 2.003 44.051 42.059 -0.018 0.000 1.348 58 L HN 0.344 nan 8.230 nan 0.000 0.408 59 I N 3.645 124.215 120.570 -0.001 0.000 2.533 59 I HA 0.424 4.593 4.170 -0.000 0.000 0.290 59 I C -1.000 175.109 176.117 -0.014 0.000 1.056 59 I CA -0.539 60.758 61.300 -0.004 0.000 1.057 59 I CB 2.128 40.126 38.000 -0.003 0.000 1.240 59 I HN 0.428 nan 8.210 nan 0.000 0.423 60 K N 6.788 127.176 120.400 -0.020 0.000 2.376 60 K HA 0.690 5.010 4.320 -0.000 0.000 0.257 60 K C -1.445 175.122 176.600 -0.054 0.000 0.939 60 K CA -0.674 55.592 56.287 -0.035 0.000 0.809 60 K CB 2.417 34.904 32.500 -0.022 0.000 1.121 60 K HN 0.320 nan 8.250 nan 0.000 0.425 61 I N 2.600 123.116 120.570 -0.090 0.000 2.411 61 I HA 0.093 4.263 4.170 -0.000 0.000 0.284 61 I C 0.150 176.167 176.117 -0.166 0.000 1.012 61 I CA -0.664 60.570 61.300 -0.109 0.000 1.119 61 I CB 1.485 39.415 38.000 -0.116 0.000 1.261 61 I HN 0.567 nan 8.210 nan 0.000 0.448 62 E N 5.548 125.669 120.200 -0.131 0.000 2.349 62 E HA 0.316 4.666 4.350 -0.000 0.000 0.265 62 E C -0.165 176.324 176.600 -0.184 0.000 1.064 62 E CA -0.530 55.777 56.400 -0.154 0.000 0.886 62 E CB 0.440 30.086 29.700 -0.090 0.000 1.036 62 E HN 0.539 nan 8.360 nan 0.000 0.413 63 N N 0.319 118.886 118.700 -0.222 0.000 2.714 63 N HA -0.144 4.595 4.740 -0.000 0.000 0.250 63 N C -1.075 174.279 175.510 -0.260 0.000 1.117 63 N CA 1.526 54.467 53.050 -0.182 0.000 0.719 63 N CB -1.484 36.959 38.487 -0.074 0.000 1.081 63 N HN 0.627 nan 8.380 nan 0.000 0.557 64 T N 0.301 114.553 114.554 -0.503 0.000 2.876 64 T HA 0.697 5.047 4.350 -0.000 0.000 0.289 64 T C -0.550 173.628 174.700 -0.869 0.000 1.014 64 T CA -0.353 61.485 62.100 -0.435 0.000 0.986 64 T CB 1.381 70.097 68.868 -0.252 0.000 1.021 64 T HN 0.066 nan 8.240 nan 0.000 0.458 65 F N 1.806 121.742 119.950 -0.023 0.000 2.536 65 F HA 0.419 4.945 4.527 -0.000 0.000 0.322 65 F C 0.230 176.012 175.800 -0.029 0.000 1.144 65 F CA -1.028 56.956 58.000 -0.026 0.000 0.924 65 F CB 1.419 40.404 39.000 -0.024 0.000 1.181 65 F HN 0.287 nan 8.300 nan 0.000 0.438 66 L N 3.067 124.351 121.223 0.102 0.000 2.533 66 L HA 0.168 4.508 4.340 -0.000 0.000 0.239 66 L C 0.441 177.333 176.870 0.036 0.000 1.376 66 L CA -0.135 54.722 54.840 0.028 0.000 1.240 66 L CB -0.840 41.205 42.059 -0.024 0.000 1.487 66 L HN 0.542 nan 8.230 nan 0.000 0.419 67 S N 1.366 117.102 115.700 0.061 0.000 2.714 67 S HA -0.014 4.456 4.470 -0.000 0.000 0.318 67 S C 0.845 175.451 174.600 0.010 0.000 1.219 67 S CA -0.009 58.214 58.200 0.039 0.000 1.175 67 S CB 0.155 63.381 63.200 0.044 0.000 0.961 67 S HN 0.667 nan 8.310 nan 0.000 0.518 68 E N 1.846 122.050 120.200 0.006 0.000 4.217 68 E HA -0.314 4.036 4.350 -0.000 0.000 0.199 68 E C 1.035 177.629 176.600 -0.011 0.000 1.296 68 E CA 2.364 58.762 56.400 -0.003 0.000 2.222 68 E CB -0.965 28.734 29.700 -0.002 0.000 1.890 68 E HN 0.830 nan 8.360 nan 0.000 0.299 69 D N 0.825 121.219 120.400 -0.010 0.000 2.347 69 D HA -0.097 4.543 4.640 -0.000 0.000 0.213 69 D C 1.471 177.750 176.300 -0.035 0.000 0.985 69 D CA 1.113 55.106 54.000 -0.012 0.000 0.879 69 D CB -0.230 40.571 40.800 0.002 0.000 0.919 69 D HN 0.516 nan 8.370 nan 0.000 0.526 70 Q N 0.401 120.170 119.800 -0.052 0.000 2.119 70 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 70 Q C 2.483 178.384 176.000 -0.166 0.000 0.972 70 Q CA 0.978 56.710 55.803 -0.118 0.000 0.847 70 Q CB 0.172 28.853 28.738 -0.095 0.000 0.903 70 Q HN 0.195 nan 8.270 nan 0.000 0.433 71 V N 1.417 121.275 119.914 -0.094 0.000 2.307 71 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 71 V C 1.431 177.482 176.094 -0.072 0.000 1.045 71 V CA 1.929 64.180 62.300 -0.082 0.000 1.024 71 V CB -0.441 31.363 31.823 -0.031 0.000 0.651 71 V HN 0.285 nan 8.190 nan 0.000 0.449 72 D N -0.537 119.836 120.400 -0.045 0.000 2.182 72 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 72 D C 2.256 178.550 176.300 -0.010 0.000 0.986 72 D CA 0.844 54.833 54.000 -0.019 0.000 0.847 72 D CB -0.264 40.533 40.800 -0.005 0.000 0.942 72 D HN 0.326 nan 8.370 nan 0.000 0.467 73 Q N -0.158 119.614 119.800 -0.046 0.000 2.368 73 Q HA -0.072 4.267 4.340 -0.000 0.000 0.210 73 Q C 2.098 178.124 176.000 0.042 0.000 0.982 73 Q CA 0.450 56.253 55.803 0.000 0.000 0.884 73 Q CB 0.018 28.699 28.738 -0.096 0.000 0.933 73 Q HN 0.436 nan 8.270 nan 0.000 0.460 74 L N -0.897 120.295 121.223 -0.051 0.000 2.313 74 L HA -0.045 4.295 4.340 -0.000 0.000 0.214 74 L C 2.421 179.397 176.870 0.176 0.000 1.119 74 L CA 0.553 55.454 54.840 0.102 0.000 0.809 74 L CB -0.686 41.376 42.059 0.004 0.000 0.933 74 L HN 0.055 nan 8.230 nan 0.000 0.449 75 A N 0.989 123.862 122.820 0.088 0.000 1.940 75 A HA -0.237 4.083 4.320 -0.000 0.000 0.221 75 A C 2.247 179.853 177.584 0.037 0.000 1.190 75 A CA 1.743 53.814 52.037 0.057 0.000 0.647 75 A CB -0.786 18.228 19.000 0.023 0.000 0.821 75 A HN 0.397 nan 8.150 nan 0.000 0.457 76 L N -2.548 118.664 121.223 -0.019 0.000 2.275 76 L HA -0.179 4.160 4.340 -0.000 0.000 0.215 76 L C 2.282 179.034 176.870 -0.197 0.000 1.119 76 L CA 1.397 56.137 54.840 -0.167 0.000 0.790 76 L CB -0.489 41.338 42.059 -0.387 0.000 0.919 76 L HN 0.574 nan 8.230 nan 0.000 0.443 77 Y N -0.803 119.567 120.300 0.116 0.000 2.559 77 Y HA 0.295 4.845 4.550 -0.000 0.000 0.279 77 Y C 1.401 177.359 175.900 0.097 0.000 1.117 77 Y CA 0.195 58.359 58.100 0.107 0.000 1.263 77 Y CB 0.208 38.745 38.460 0.128 0.000 1.230 77 Y HN -0.036 nan 8.280 nan 0.000 0.528 78 A N 1.212 124.191 122.820 0.266 0.000 3.258 78 A HA 0.370 4.689 4.320 -0.000 0.000 0.318 78 A C -2.009 175.648 177.584 0.121 0.000 0.990 78 A CA -1.120 51.023 52.037 0.177 0.000 0.885 78 A CB -0.027 19.070 19.000 0.162 0.000 1.090 78 A HN 0.022 nan 8.150 nan 0.000 0.479 79 P HA -0.168 nan 4.420 nan 0.000 0.222 79 P C 0.642 177.966 177.300 0.041 0.000 1.147 79 P CA 1.250 64.382 63.100 0.054 0.000 0.790 79 P CB 0.339 32.060 31.700 0.036 0.000 0.780 80 Q N -0.809 119.017 119.800 0.045 0.000 2.189 80 Q HA 0.370 4.710 4.340 -0.000 0.000 0.221 80 Q C 0.307 176.337 176.000 0.049 0.000 0.848 80 Q CA -0.562 55.255 55.803 0.024 0.000 1.007 80 Q CB 0.521 29.249 28.738 -0.016 0.000 1.116 80 Q HN 0.133 nan 8.270 nan 0.000 0.481 81 A N 0.542 123.407 122.820 0.075 0.000 2.386 81 A HA 0.373 4.693 4.320 -0.000 0.000 0.248 81 A C 0.066 177.688 177.584 0.064 0.000 1.082 81 A CA 0.201 52.293 52.037 0.091 0.000 0.789 81 A CB 0.547 19.598 19.000 0.086 0.000 1.025 81 A HN 0.124 nan 8.150 nan 0.000 0.490 82 T N 1.286 115.881 114.554 0.067 0.000 2.807 82 T HA 0.506 4.856 4.350 -0.000 0.000 0.279 82 T C -0.589 174.137 174.700 0.043 0.000 0.993 82 T CA -0.354 61.776 62.100 0.049 0.000 0.970 82 T CB 1.255 70.154 68.868 0.051 0.000 0.950 82 T HN 0.430 nan 8.240 nan 0.000 0.441 83 V N 4.781 124.717 119.914 0.035 0.000 2.347 83 V HA 0.410 4.530 4.120 -0.000 0.000 0.280 83 V C -0.065 176.056 176.094 0.045 0.000 1.021 83 V CA -0.944 61.376 62.300 0.034 0.000 0.847 83 V CB 1.032 32.869 31.823 0.023 0.000 0.990 83 V HN 0.795 nan 8.190 nan 0.000 0.444 84 N N 3.935 122.666 118.700 0.053 0.000 2.372 84 N HA 0.447 5.187 4.740 -0.000 0.000 0.291 84 N C -0.534 175.044 175.510 0.114 0.000 1.024 84 N CA -0.716 52.374 53.050 0.068 0.000 0.873 84 N CB 2.670 41.191 38.487 0.057 0.000 1.206 84 N HN 0.545 nan 8.380 nan 0.000 0.486 85 R N 2.304 122.887 120.500 0.139 0.000 2.229 85 R HA 0.462 4.802 4.340 -0.000 0.000 0.328 85 R C -0.902 175.514 176.300 0.193 0.000 1.009 85 R CA -0.274 55.981 56.100 0.259 0.000 0.864 85 R CB 0.390 30.736 30.300 0.077 0.000 1.085 85 R HN 0.480 nan 8.270 nan 0.000 0.453 86 I N 2.926 123.682 120.570 0.311 0.000 2.509 86 I HA 0.334 4.504 4.170 -0.000 0.000 0.293 86 I C -0.889 175.334 176.117 0.177 0.000 1.020 86 I CA -0.409 60.986 61.300 0.157 0.000 1.088 86 I CB 2.180 40.232 38.000 0.086 0.000 1.267 86 I HN 0.544 nan 8.210 nan 0.000 0.430 87 D N 4.441 124.869 120.400 0.047 0.000 2.970 87 D HA 0.218 4.858 4.640 -0.000 0.000 0.230 87 D C -0.531 175.725 176.300 -0.074 0.000 1.276 87 D CA -0.433 53.566 54.000 -0.003 0.000 0.910 87 D CB 1.098 41.884 40.800 -0.024 0.000 1.590 87 D HN 0.495 nan 8.370 nan 0.000 0.551 88 N N 3.861 122.448 118.700 -0.189 0.000 2.667 88 N HA -0.317 4.423 4.740 -0.000 0.000 0.263 88 N C -0.535 174.822 175.510 -0.255 0.000 1.038 88 N CA 1.360 54.217 53.050 -0.321 0.000 0.749 88 N CB -1.332 37.108 38.487 -0.079 0.000 0.892 88 N HN 0.584 nan 8.380 nan 0.000 0.546 89 Y N -3.443 116.878 120.300 0.036 0.000 4.916 89 Y HA -0.313 4.236 4.550 -0.000 0.000 0.247 89 Y C 0.475 176.392 175.900 0.029 0.000 0.962 89 Y CA 1.419 59.537 58.100 0.029 0.000 1.933 89 Y CB -1.628 36.845 38.460 0.021 0.000 1.451 89 Y HN 0.464 nan 8.280 nan 0.000 0.539 90 E N -0.363 119.882 120.200 0.076 0.000 2.288 90 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 90 E C -0.501 176.125 176.600 0.043 0.000 0.885 90 E CA -1.011 55.429 56.400 0.067 0.000 0.767 90 E CB 2.527 32.267 29.700 0.065 0.000 1.220 90 E HN -0.124 nan 8.360 nan 0.000 0.427 91 V N 3.314 123.255 119.914 0.045 0.000 2.393 91 V HA -0.050 4.070 4.120 -0.000 0.000 0.257 91 V C 1.390 177.497 176.094 0.022 0.000 1.040 91 V CA 0.472 62.796 62.300 0.040 0.000 1.097 91 V CB 0.511 32.357 31.823 0.040 0.000 1.101 91 V HN 0.514 nan 8.190 nan 0.000 0.479 92 V N 5.035 124.954 119.914 0.010 0.000 3.380 92 V HA 0.388 4.508 4.120 -0.000 0.000 0.268 92 V C 0.989 177.070 176.094 -0.021 0.000 1.168 92 V CA 1.504 63.794 62.300 -0.018 0.000 1.156 92 V CB -0.148 31.644 31.823 -0.052 0.000 0.785 92 V HN 0.913 nan 8.190 nan 0.000 0.487 93 G N -0.270 108.527 108.800 -0.004 0.000 2.579 93 G HA2 0.517 4.476 3.960 -0.000 0.000 0.292 93 G HA3 0.517 4.476 3.960 -0.000 0.000 0.292 93 G C -1.762 173.149 174.900 0.018 0.000 1.484 93 G CA -0.862 44.236 45.100 -0.003 0.000 0.813 93 G HN 0.195 nan 8.290 nan 0.000 0.515 94 K N 0.340 120.750 120.400 0.016 0.000 2.513 94 K HA 0.704 5.024 4.320 -0.000 0.000 0.251 94 K C -0.926 175.685 176.600 0.018 0.000 0.939 94 K CA -0.847 55.454 56.287 0.024 0.000 0.793 94 K CB 2.402 34.916 32.500 0.023 0.000 1.241 94 K HN 0.738 nan 8.250 nan 0.000 0.431 95 S N 1.832 117.544 115.700 0.020 0.000 2.549 95 S HA 0.556 5.026 4.470 -0.000 0.000 0.280 95 S C -0.533 174.078 174.600 0.017 0.000 1.109 95 S CA -1.305 56.904 58.200 0.014 0.000 0.905 95 S CB 1.882 65.088 63.200 0.010 0.000 1.081 95 S HN 0.404 nan 8.310 nan 0.000 0.477 96 R N 1.154 121.662 120.500 0.014 0.000 2.549 96 R HA 0.578 4.917 4.340 -0.000 0.000 0.267 96 R C -2.641 173.666 176.300 0.012 0.000 1.045 96 R CA -2.202 53.908 56.100 0.017 0.000 1.115 96 R CB -0.053 30.256 30.300 0.015 0.000 1.121 96 R HN 0.514 nan 8.270 nan 0.000 0.543 97 P HA 0.145 nan 4.420 nan 0.000 0.275 97 P C -0.660 176.645 177.300 0.008 0.000 1.228 97 P CA -0.161 62.945 63.100 0.010 0.000 0.786 97 P CB 1.056 32.767 31.700 0.017 0.000 0.927 98 S N 1.043 116.745 115.700 0.004 0.000 2.600 98 S HA 0.388 4.858 4.470 -0.000 0.000 0.300 98 S C -0.480 174.121 174.600 0.002 0.000 1.087 98 S CA -0.622 57.579 58.200 0.001 0.000 0.965 98 S CB 0.858 64.058 63.200 -0.001 0.000 1.089 98 S HN 0.352 nan 8.310 nan 0.000 0.496 99 L N 5.064 126.286 121.223 -0.003 0.000 2.477 99 L HA 0.313 4.653 4.340 -0.000 0.000 0.272 99 L C -1.897 174.976 176.870 0.004 0.000 1.157 99 L CA -1.052 53.786 54.840 -0.004 0.000 0.889 99 L CB -0.088 41.961 42.059 -0.017 0.000 1.158 99 L HN 0.390 nan 8.230 nan 0.000 0.473 100 P HA 0.138 nan 4.420 nan 0.000 0.276 100 P C -0.244 177.072 177.300 0.026 0.000 1.244 100 P CA -0.470 62.644 63.100 0.023 0.000 0.801 100 P CB 0.652 32.375 31.700 0.038 0.000 1.006 101 E N 1.054 121.269 120.200 0.025 0.000 2.347 101 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 101 E C 0.689 177.314 176.600 0.043 0.000 1.008 101 E CA 0.359 56.775 56.400 0.026 0.000 0.852 101 E CB 0.330 30.040 29.700 0.017 0.000 0.783 101 E HN 0.334 nan 8.360 nan 0.000 0.505 102 R N 0.465 120.999 120.500 0.057 0.000 2.561 102 R HA 0.423 4.762 4.340 -0.000 0.000 0.266 102 R C -1.842 174.525 176.300 0.111 0.000 1.091 102 R CA -0.570 55.580 56.100 0.083 0.000 0.927 102 R CB 1.466 31.800 30.300 0.057 0.000 1.240 102 R HN 0.023 nan 8.270 nan 0.000 0.449 103 I N 3.336 124.003 120.570 0.163 0.000 2.378 103 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 103 I C -0.689 175.562 176.117 0.224 0.000 0.992 103 I CA -0.627 60.787 61.300 0.190 0.000 1.154 103 I CB 1.850 39.960 38.000 0.183 0.000 1.315 103 I HN 0.473 nan 8.210 nan 0.000 0.448 104 D N 4.519 125.036 120.400 0.194 0.000 2.299 104 D HA 0.370 5.010 4.640 -0.000 0.000 0.243 104 D C 0.647 177.046 176.300 0.166 0.000 0.982 104 D CA -0.269 53.834 54.000 0.172 0.000 0.924 104 D CB 1.128 42.004 40.800 0.127 0.000 1.238 104 D HN 0.461 nan 8.370 nan 0.000 0.484 105 N N -0.367 118.415 118.700 0.137 0.000 2.922 105 N HA -0.203 4.536 4.740 -0.000 0.000 0.224 105 N C 0.837 176.385 175.510 0.062 0.000 0.833 105 N CA 1.032 54.138 53.050 0.094 0.000 1.103 105 N CB -0.498 38.036 38.487 0.079 0.000 1.000 105 N HN 0.260 nan 8.380 nan 0.000 0.621 106 V N 0.711 120.660 119.914 0.058 0.000 3.565 106 V HA 0.233 4.353 4.120 -0.000 0.000 0.260 106 V C 0.995 177.107 176.094 0.031 0.000 1.231 106 V CA 0.444 62.735 62.300 -0.015 0.000 1.100 106 V CB 0.273 32.015 31.823 -0.136 0.000 0.807 106 V HN 0.100 nan 8.190 nan 0.000 0.454 107 L N -0.750 120.531 121.223 0.097 0.000 2.400 107 L HA 0.580 4.920 4.340 -0.000 0.000 0.264 107 L C -0.632 176.329 176.870 0.153 0.000 1.061 107 L CA -0.619 54.255 54.840 0.056 0.000 0.799 107 L CB 1.728 43.721 42.059 -0.110 0.000 1.240 107 L HN -0.221 nan 8.230 nan 0.000 0.461 108 V N 0.136 120.111 119.914 0.102 0.000 2.588 108 V HA 0.178 4.298 4.120 -0.000 0.000 0.304 108 V C -0.448 175.782 176.094 0.228 0.000 1.042 108 V CA -0.803 61.605 62.300 0.180 0.000 0.877 108 V CB 2.022 33.920 31.823 0.125 0.000 0.996 108 V HN 0.893 nan 8.190 nan 0.000 0.425 109 C N 8.015 127.543 119.300 0.381 0.000 2.651 109 C HA 0.215 4.675 4.460 -0.000 0.000 0.410 109 C C -0.523 174.572 174.990 0.175 0.000 1.372 109 C CA -0.831 58.431 59.018 0.407 0.000 1.707 109 C CB 0.264 28.189 27.740 0.309 0.000 2.501 109 C HN 0.823 nan 8.230 nan 0.000 0.598 110 P HA -0.102 nan 4.420 nan 0.000 0.218 110 P C -0.051 177.121 177.300 -0.214 0.000 1.148 110 P CA 1.120 63.945 63.100 -0.458 0.000 0.822 110 P CB -0.103 30.938 31.700 -1.097 0.000 0.784 111 N N -0.541 118.163 118.700 0.007 0.000 2.458 111 N HA 0.052 4.792 4.740 -0.000 0.000 0.270 111 N C 0.779 176.380 175.510 0.152 0.000 1.102 111 N CA 0.086 53.256 53.050 0.200 0.000 0.967 111 N CB 0.440 39.183 38.487 0.427 0.000 1.078 111 N HN -0.158 nan 8.380 nan 0.000 0.471 112 S N 2.152 117.864 115.700 0.020 0.000 2.528 112 S HA -0.024 4.446 4.470 -0.000 0.000 0.219 112 S C 1.137 175.764 174.600 0.044 0.000 0.985 112 S CA -0.005 58.140 58.200 -0.091 0.000 0.914 112 S CB -0.270 62.854 63.200 -0.127 0.000 0.776 112 S HN 0.679 nan 8.310 nan 0.000 0.526 113 N N 1.004 119.761 118.700 0.095 0.000 2.383 113 N HA 0.103 4.842 4.740 -0.000 0.000 0.192 113 N C -0.024 175.565 175.510 0.132 0.000 1.141 113 N CA -0.227 52.880 53.050 0.096 0.000 0.851 113 N CB -0.213 38.319 38.487 0.074 0.000 0.976 113 N HN 0.501 nan 8.380 nan 0.000 0.465 114 C N 0.307 119.734 119.300 0.212 0.000 2.632 114 C HA 0.169 4.629 4.460 -0.000 0.000 0.415 114 C C 2.215 177.268 174.990 0.104 0.000 1.332 114 C CA -0.783 58.339 59.018 0.173 0.000 1.874 114 C CB -1.214 26.646 27.740 0.199 0.000 2.596 114 C HN 0.519 nan 8.230 nan 0.000 0.590 115 I N 4.868 125.428 120.570 -0.016 0.000 2.530 115 I HA -0.146 4.024 4.170 -0.000 0.000 0.257 115 I C 2.456 178.406 176.117 -0.277 0.000 1.179 115 I CA 2.321 63.557 61.300 -0.107 0.000 1.440 115 I CB -0.073 37.870 38.000 -0.095 0.000 1.087 115 I HN 0.925 nan 8.210 nan 0.000 0.440 116 S N -0.290 115.136 115.700 -0.456 0.000 2.365 116 S HA -0.333 4.137 4.470 -0.000 0.000 0.225 116 S C 1.974 176.314 174.600 -0.434 0.000 1.039 116 S CA 1.903 59.742 58.200 -0.602 0.000 1.033 116 S CB -1.340 61.468 63.200 -0.653 0.000 0.887 116 S HN 0.664 nan 8.310 nan 0.000 0.447 117 H N 1.710 120.727 119.070 -0.089 0.000 2.489 117 H HA 0.258 4.814 4.556 -0.000 0.000 0.293 117 H C 2.132 177.427 175.328 -0.054 0.000 1.066 117 H CA 1.163 57.179 56.048 -0.053 0.000 1.305 117 H CB -0.182 29.563 29.762 -0.029 0.000 1.386 117 H HN 0.624 nan 8.280 nan 0.000 0.551 118 A N -0.186 122.633 122.820 -0.002 0.000 2.288 118 A HA 0.098 4.417 4.320 -0.000 0.000 0.216 118 A C 0.523 178.078 177.584 -0.049 0.000 1.199 118 A CA -0.081 51.949 52.037 -0.011 0.000 0.891 118 A CB 0.679 19.676 19.000 -0.005 0.000 0.923 118 A HN 0.069 nan 8.150 nan 0.000 0.500 119 E N 0.475 120.615 120.200 -0.100 0.000 2.222 119 E HA 0.315 4.665 4.350 -0.000 0.000 0.267 119 E C -2.443 174.104 176.600 -0.089 0.000 0.963 119 E CA -2.333 54.008 56.400 -0.099 0.000 0.837 119 E CB 0.746 30.363 29.700 -0.139 0.000 1.183 119 E HN 0.026 nan 8.360 nan 0.000 0.403 120 P HA 0.007 nan 4.420 nan 0.000 0.246 120 P C -0.080 177.196 177.300 -0.039 0.000 1.675 120 P CA 0.204 63.280 63.100 -0.039 0.000 0.908 120 P CB -0.488 31.199 31.700 -0.022 0.000 1.890 121 V N -2.750 117.120 119.914 -0.072 0.000 2.864 121 V HA 0.654 4.773 4.120 -0.000 0.000 0.314 121 V C -0.022 176.050 176.094 -0.037 0.000 1.073 121 V CA -0.911 61.360 62.300 -0.049 0.000 0.956 121 V CB 2.007 33.755 31.823 -0.125 0.000 1.023 121 V HN 0.012 nan 8.190 nan 0.000 0.435 122 S N 2.327 118.043 115.700 0.027 0.000 2.616 122 S HA 0.558 5.028 4.470 -0.000 0.000 0.277 122 S C 0.393 175.044 174.600 0.084 0.000 1.234 122 S CA -0.300 57.927 58.200 0.044 0.000 1.028 122 S CB 1.258 64.493 63.200 0.059 0.000 0.988 122 S HN 1.286 nan 8.310 nan 0.000 0.522 123 S N 1.415 117.167 115.700 0.086 0.000 2.573 123 S HA 0.451 4.921 4.470 -0.000 0.000 0.277 123 S C 0.011 174.677 174.600 0.110 0.000 1.346 123 S CA -0.658 57.614 58.200 0.119 0.000 1.034 123 S CB 0.792 64.122 63.200 0.217 0.000 0.879 123 S HN 0.599 nan 8.310 nan 0.000 0.528 124 S N 0.790 116.480 115.700 -0.017 0.000 2.614 124 S HA 0.641 5.110 4.470 -0.000 0.000 0.275 124 S C -1.797 172.651 174.600 -0.254 0.000 1.161 124 S CA -0.742 57.441 58.200 -0.028 0.000 0.969 124 S CB 0.206 63.371 63.200 -0.059 0.000 1.059 124 S HN 0.557 nan 8.310 nan 0.000 0.482 125 F N 2.906 122.893 119.950 0.061 0.000 2.493 125 F HA 0.698 5.224 4.527 -0.000 0.000 0.329 125 F C 0.566 176.391 175.800 0.043 0.000 1.126 125 F CA -0.496 57.544 58.000 0.066 0.000 0.937 125 F CB 1.932 40.983 39.000 0.084 0.000 1.146 125 F HN 0.736 nan 8.300 nan 0.000 0.442 126 A N 3.066 125.975 122.820 0.148 0.000 2.340 126 A HA 0.722 5.041 4.320 -0.000 0.000 0.268 126 A C -0.755 176.907 177.584 0.129 0.000 1.100 126 A CA -0.486 51.610 52.037 0.100 0.000 0.803 126 A CB 0.551 19.577 19.000 0.043 0.000 1.043 126 A HN 0.528 nan 8.150 nan 0.000 0.488 127 V N 2.467 122.431 119.914 0.084 0.000 2.483 127 V HA 0.769 4.888 4.120 -0.000 0.000 0.295 127 V C 0.156 176.265 176.094 0.026 0.000 1.035 127 V CA -0.529 61.807 62.300 0.060 0.000 0.896 127 V CB 1.144 32.992 31.823 0.041 0.000 0.986 127 V HN 1.135 nan 8.190 nan 0.000 0.447 128 R N 2.740 123.246 120.500 0.009 0.000 2.629 128 R HA 0.802 5.141 4.340 -0.000 0.000 0.266 128 R C -1.219 175.065 176.300 -0.026 0.000 1.051 128 R CA -0.996 55.100 56.100 -0.006 0.000 0.895 128 R CB 1.666 31.966 30.300 0.001 0.000 1.246 128 R HN 0.483 nan 8.270 nan 0.000 0.459 129 K N 0.720 121.101 120.400 -0.032 0.000 8.802 129 K HA -0.104 4.216 4.320 -0.000 0.000 0.670 129 K C -1.879 174.683 176.600 -0.064 0.000 2.556 129 K CA 0.478 56.740 56.287 -0.042 0.000 1.923 129 K CB 0.104 32.579 32.500 -0.042 0.000 2.053 129 K HN 0.845 nan 8.250 nan 0.000 0.368 130 R N 2.670 123.135 120.500 -0.058 0.000 2.604 130 R HA 0.640 4.980 4.340 -0.000 0.000 0.281 130 R C -0.813 175.453 176.300 -0.057 0.000 1.020 130 R CA 0.101 56.163 56.100 -0.064 0.000 0.899 130 R CB 1.448 31.724 30.300 -0.041 0.000 1.205 130 R HN 1.438 nan 8.270 nan 0.000 0.450 131 A N 2.841 125.621 122.820 -0.067 0.000 2.640 131 A HA -0.335 3.984 4.320 -0.000 0.000 0.300 131 A C -0.512 177.054 177.584 -0.030 0.000 1.499 131 A CA 1.949 53.961 52.037 -0.042 0.000 0.759 131 A CB -2.197 16.789 19.000 -0.023 0.000 1.048 131 A HN 1.088 nan 8.150 nan 0.000 0.450 132 N N -1.743 116.928 118.700 -0.049 0.000 3.678 132 N HA 0.411 5.151 4.740 -0.000 0.000 0.356 132 N C -0.683 174.799 175.510 -0.046 0.000 1.266 132 N CA -0.139 52.898 53.050 -0.022 0.000 0.692 132 N CB -0.174 38.302 38.487 -0.018 0.000 3.241 132 N HN 0.460 nan 8.380 nan 0.000 0.466 133 D N -0.128 120.256 120.400 -0.026 0.000 2.362 133 D HA 0.449 5.089 4.640 -0.000 0.000 0.242 133 D C -0.362 175.840 176.300 -0.164 0.000 1.132 133 D CA -0.062 53.910 54.000 -0.046 0.000 0.907 133 D CB 0.946 41.762 40.800 0.027 0.000 1.195 133 D HN 0.534 nan 8.370 nan 0.000 0.429 134 I N 0.487 120.883 120.570 -0.291 0.000 2.534 134 I HA 0.441 4.611 4.170 -0.000 0.000 0.288 134 I C -0.763 175.305 176.117 -0.081 0.000 1.077 134 I CA -1.228 59.925 61.300 -0.246 0.000 1.051 134 I CB 2.004 39.756 38.000 -0.414 0.000 1.234 134 I HN 0.610 nan 8.210 nan 0.000 0.425 135 A N 7.858 130.671 122.820 -0.011 0.000 2.260 135 A HA 0.771 5.091 4.320 -0.000 0.000 0.314 135 A C -0.664 176.969 177.584 0.082 0.000 1.257 135 A CA -0.423 51.646 52.037 0.054 0.000 0.871 135 A CB 0.548 19.570 19.000 0.037 0.000 1.166 135 A HN 0.697 nan 8.150 nan 0.000 0.522 136 L N 3.139 124.450 121.223 0.146 0.000 2.272 136 L HA 0.439 4.779 4.340 -0.000 0.000 0.289 136 L C 0.399 177.532 176.870 0.437 0.000 1.032 136 L CA -0.448 54.542 54.840 0.250 0.000 0.810 136 L CB 1.270 43.372 42.059 0.072 0.000 1.205 136 L HN 0.663 nan 8.230 nan 0.000 0.422 137 K N 2.796 123.429 120.400 0.387 0.000 2.182 137 K HA 0.302 4.622 4.320 -0.000 0.000 0.262 137 K C -0.950 175.741 176.600 0.151 0.000 0.957 137 K CA -0.502 55.936 56.287 0.251 0.000 0.842 137 K CB 1.972 34.519 32.500 0.079 0.000 1.099 137 K HN 0.677 nan 8.250 nan 0.000 0.438 138 C N 4.760 124.091 119.300 0.052 0.000 2.593 138 C HA 0.166 4.626 4.460 -0.000 0.000 0.409 138 C C 1.967 176.803 174.990 -0.256 0.000 1.304 138 C CA -0.351 58.469 59.018 -0.330 0.000 2.007 138 C CB 0.174 27.869 27.740 -0.075 0.000 2.614 138 C HN 0.986 nan 8.230 nan 0.000 0.585 139 K N 2.921 123.079 120.400 -0.404 0.000 2.044 139 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 139 K C 1.153 177.434 176.600 -0.531 0.000 1.049 139 K CA 2.344 58.356 56.287 -0.459 0.000 0.927 139 K CB -0.223 31.917 32.500 -0.599 0.000 0.713 139 K HN 0.907 nan 8.250 nan 0.000 0.443 140 Y N -0.265 119.948 120.300 -0.144 0.000 2.222 140 Y HA -0.118 4.432 4.550 -0.000 0.000 0.290 140 Y C 2.750 178.621 175.900 -0.049 0.000 1.123 140 Y CA 1.069 59.117 58.100 -0.087 0.000 1.120 140 Y CB -0.737 37.669 38.460 -0.091 0.000 1.060 140 Y HN 0.290 nan 8.280 nan 0.000 0.508 141 C N 0.021 119.413 119.300 0.153 0.000 2.500 141 C HA 0.162 4.622 4.460 -0.000 0.000 0.273 141 C C 1.015 176.038 174.990 0.054 0.000 1.428 141 C CA 0.157 59.242 59.018 0.112 0.000 1.766 141 C CB -1.207 26.628 27.740 0.159 0.000 1.817 141 C HN 0.705 nan 8.230 nan 0.000 0.543 142 E N -0.602 119.605 120.200 0.012 0.000 3.547 142 E HA -0.183 4.167 4.350 -0.000 0.000 0.300 142 E C -0.402 176.184 176.600 -0.023 0.000 0.857 142 E CA 0.844 57.232 56.400 -0.020 0.000 1.039 142 E CB -0.876 28.807 29.700 -0.029 0.000 1.524 142 E HN 0.678 nan 8.360 nan 0.000 0.457 143 K N 1.362 121.755 120.400 -0.011 0.000 2.237 143 K HA 0.263 4.583 4.320 -0.000 0.000 0.270 143 K C 0.225 176.660 176.600 -0.274 0.000 1.015 143 K CA 0.120 56.304 56.287 -0.171 0.000 0.949 143 K CB 0.937 33.322 32.500 -0.191 0.000 0.976 143 K HN 0.152 nan 8.250 nan 0.000 0.472 144 E N 1.152 121.109 120.200 -0.406 0.000 2.222 144 E HA 0.496 4.846 4.350 -0.000 0.000 0.272 144 E C -1.083 175.152 176.600 -0.607 0.000 0.982 144 E CA -0.512 55.715 56.400 -0.288 0.000 0.842 144 E CB 0.764 30.382 29.700 -0.136 0.000 1.144 144 E HN 0.276 nan 8.360 nan 0.000 0.397 145 F N 0.160 120.172 119.950 0.104 0.000 2.645 145 F HA 0.227 4.754 4.527 0.000 0.000 0.310 145 F C 0.008 175.842 175.800 0.056 0.000 1.102 145 F CA -0.935 57.108 58.000 0.072 0.000 0.952 145 F CB 1.977 41.016 39.000 0.065 0.000 1.326 145 F HN 0.251 nan 8.300 nan 0.000 0.456 146 S N 0.847 116.698 115.700 0.251 0.000 2.565 146 S HA 0.103 4.573 4.470 -0.000 0.000 0.274 146 S C 1.286 175.996 174.600 0.185 0.000 1.309 146 S CA -0.491 57.829 58.200 0.200 0.000 1.043 146 S CB 0.337 63.637 63.200 0.166 0.000 0.939 146 S HN 0.817 nan 8.310 nan 0.000 0.504 147 H N 4.793 123.864 119.070 0.002 0.000 2.460 147 H HA -0.105 4.451 4.556 -0.000 0.000 0.297 147 H C 1.150 176.441 175.328 -0.062 0.000 1.103 147 H CA 2.111 58.124 56.048 -0.060 0.000 1.292 147 H CB -0.736 28.982 29.762 -0.073 0.000 1.376 147 H HN 0.595 nan 8.280 nan 0.000 0.531 148 N N 1.072 119.557 118.700 -0.359 0.000 2.043 148 N HA -0.123 4.617 4.740 -0.000 0.000 0.193 148 N C 2.340 177.752 175.510 -0.164 0.000 1.037 148 N CA 1.563 54.409 53.050 -0.340 0.000 0.851 148 N CB -0.805 37.570 38.487 -0.187 0.000 1.027 148 N HN 0.229 nan 8.380 nan 0.000 0.422 149 V N 0.676 120.544 119.914 -0.076 0.000 2.261 149 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 149 V C 2.349 178.364 176.094 -0.132 0.000 1.047 149 V CA 1.221 63.481 62.300 -0.066 0.000 1.015 149 V CB -0.483 31.352 31.823 0.020 0.000 0.642 149 V HN 0.100 nan 8.190 nan 0.000 0.446 150 V N -0.656 119.166 119.914 -0.153 0.000 2.407 150 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 150 V C 1.598 177.584 176.094 -0.181 0.000 1.055 150 V CA 1.415 63.568 62.300 -0.244 0.000 1.049 150 V CB -0.455 31.155 31.823 -0.355 0.000 0.662 150 V HN 0.418 nan 8.190 nan 0.000 0.455 151 L N -0.070 121.062 121.223 -0.151 0.000 2.796 151 L HA 0.476 4.816 4.340 -0.000 0.000 0.235 151 L C 0.487 177.312 176.870 -0.075 0.000 1.344 151 L CA 0.293 55.071 54.840 -0.104 0.000 1.245 151 L CB -0.212 41.767 42.059 -0.134 0.000 1.556 151 L HN 0.365 nan 8.230 nan 0.000 0.423 152 A N 0.373 123.150 122.820 -0.071 0.000 1.905 152 A HA 0.171 4.491 4.320 -0.000 0.000 0.173 152 A C -0.208 177.347 177.584 -0.048 0.000 1.379 152 A CA -0.338 51.666 52.037 -0.055 0.000 2.322 152 A CB 0.233 19.192 19.000 -0.068 0.000 2.641 152 A HN 0.351 nan 8.150 nan 0.000 1.109 153 N N 0.000 118.665 118.700 -0.058 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 153 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667