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 1oni_1_G DATA FIRST_RESID 2 DATA SEQUENCE SSLIRRVIST AKAPGAIGPY SQAVLVDRTI YISGQIGMDP SSGQLVSGGV DATA SEQUENCE AEEAKQALKN MGEILKAAGC DFTNVVKTTV LLADINDFNT VNEIYKQYFK DATA SEQUENCE SNFPARAAYQ VAALPKGSRI EIEAVAIQGP LTTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 S N 3.067 118.773 115.700 0.009 0.000 2.537 3 S HA 0.733 5.204 4.470 0.001 0.000 0.275 3 S C -0.313 174.294 174.600 0.012 0.000 1.272 3 S CA -0.597 57.608 58.200 0.010 0.000 1.050 3 S CB 0.742 63.947 63.200 0.008 0.000 0.961 3 S HN 0.446 nan 8.310 nan 0.000 0.496 4 L N 2.986 124.218 121.223 0.014 0.000 2.360 4 L HA 0.505 4.846 4.340 0.001 0.000 0.271 4 L C 0.184 177.064 176.870 0.018 0.000 1.057 4 L CA -1.094 53.756 54.840 0.018 0.000 0.803 4 L CB 1.013 43.086 42.059 0.024 0.000 1.207 4 L HN 0.626 nan 8.230 nan 0.000 0.445 5 I N 3.439 124.020 120.570 0.018 0.000 2.505 5 I HA 0.118 4.289 4.170 0.001 0.000 0.287 5 I C 0.315 176.448 176.117 0.027 0.000 1.104 5 I CA 0.308 61.619 61.300 0.019 0.000 1.387 5 I CB 0.042 38.051 38.000 0.014 0.000 1.404 5 I HN 0.492 nan 8.210 nan 0.000 0.528 6 R N 8.084 128.600 120.500 0.026 0.000 2.451 6 R HA 0.549 4.890 4.340 0.001 0.000 0.307 6 R C -1.273 175.044 176.300 0.028 0.000 0.965 6 R CA -0.691 55.429 56.100 0.034 0.000 0.865 6 R CB 1.429 31.748 30.300 0.032 0.000 1.174 6 R HN 0.693 nan 8.270 nan 0.000 0.455 7 R N 2.228 122.747 120.500 0.032 0.000 2.673 7 R HA 0.410 4.751 4.340 0.001 0.000 0.281 7 R C -0.774 175.545 176.300 0.031 0.000 0.991 7 R CA -0.879 55.235 56.100 0.025 0.000 0.896 7 R CB 2.736 33.046 30.300 0.017 0.000 1.201 7 R HN 0.222 nan 8.270 nan 0.000 0.457 8 V N 4.414 124.343 119.914 0.025 0.000 2.583 8 V HA 0.247 4.368 4.120 0.001 0.000 0.287 8 V C 0.262 176.369 176.094 0.022 0.000 1.051 8 V CA -0.338 61.979 62.300 0.029 0.000 1.010 8 V CB 1.185 33.022 31.823 0.022 0.000 0.988 8 V HN 0.511 nan 8.190 nan 0.000 0.478 9 I N 3.987 124.572 120.570 0.026 0.000 2.353 9 I HA 0.435 4.605 4.170 0.001 0.000 0.293 9 I C 0.237 176.363 176.117 0.016 0.000 0.992 9 I CA 0.279 61.588 61.300 0.015 0.000 1.268 9 I CB 1.306 39.313 38.000 0.011 0.000 1.387 9 I HN 0.641 nan 8.210 nan 0.000 0.478 10 S N 4.335 120.039 115.700 0.006 0.000 2.750 10 S HA 0.489 4.960 4.470 0.001 0.000 0.276 10 S C -0.689 173.910 174.600 -0.001 0.000 1.165 10 S CA -0.352 57.850 58.200 0.004 0.000 1.047 10 S CB 1.048 64.247 63.200 -0.001 0.000 1.056 10 S HN 0.766 nan 8.310 nan 0.000 0.481 11 T N 3.117 117.671 114.554 -0.001 0.000 2.861 11 T HA 0.663 5.013 4.350 0.001 0.000 0.287 11 T C 0.958 175.657 174.700 -0.002 0.000 1.003 11 T CA 0.028 62.126 62.100 -0.004 0.000 0.977 11 T CB 1.299 70.162 68.868 -0.008 0.000 0.996 11 T HN 0.808 nan 8.240 nan 0.000 0.448 12 A N 3.875 126.693 122.820 -0.003 0.000 2.209 12 A HA 0.148 4.469 4.320 0.001 0.000 0.212 12 A C 1.929 179.514 177.584 0.001 0.000 1.158 12 A CA 0.718 52.754 52.037 -0.002 0.000 0.742 12 A CB -0.324 18.674 19.000 -0.003 0.000 0.790 12 A HN 0.864 nan 8.150 nan 0.000 0.472 13 K N -0.338 120.062 120.400 0.000 0.000 2.486 13 K HA 0.220 4.541 4.320 0.001 0.000 0.194 13 K C 0.541 177.144 176.600 0.005 0.000 1.033 13 K CA 0.587 56.875 56.287 0.002 0.000 1.004 13 K CB -0.028 32.472 32.500 -0.001 0.000 0.798 13 K HN 0.477 nan 8.250 nan 0.000 0.495 14 A N 1.867 124.691 122.820 0.007 0.000 2.384 14 A HA 0.537 4.858 4.320 0.001 0.000 0.312 14 A C -2.733 174.863 177.584 0.020 0.000 1.113 14 A CA -1.891 50.154 52.037 0.013 0.000 0.779 14 A CB 1.002 20.010 19.000 0.014 0.000 1.307 14 A HN -0.177 nan 8.150 nan 0.000 0.436 15 P HA 0.274 nan 4.420 nan 0.000 0.269 15 P C 0.454 177.774 177.300 0.033 0.000 1.209 15 P CA 0.314 63.433 63.100 0.032 0.000 0.776 15 P CB 0.514 32.241 31.700 0.045 0.000 0.876 16 G N 1.518 110.325 108.800 0.011 0.000 2.594 16 G HA2 0.390 4.350 3.960 0.001 0.000 0.243 16 G HA3 0.390 4.350 3.960 0.001 0.000 0.243 16 G C -0.216 174.663 174.900 -0.035 0.000 1.229 16 G CA -0.243 44.846 45.100 -0.019 0.000 0.843 16 G HN 0.635 nan 8.290 nan 0.000 0.578 17 A N 0.626 123.354 122.820 -0.153 0.000 2.520 17 A HA 0.325 4.646 4.320 0.001 0.000 0.245 17 A C 1.324 178.754 177.584 -0.256 0.000 1.072 17 A CA 0.103 51.884 52.037 -0.427 0.000 0.761 17 A CB -0.067 18.393 19.000 -0.901 0.000 1.004 17 A HN 1.230 nan 8.150 nan 0.000 0.499 18 I N 0.351 120.884 120.570 -0.062 0.000 3.883 18 I HA 0.486 4.657 4.170 0.001 0.000 0.326 18 I C 0.675 176.806 176.117 0.023 0.000 1.283 18 I CA 0.332 61.647 61.300 0.025 0.000 1.161 18 I CB -0.061 38.005 38.000 0.110 0.000 1.012 18 I HN 0.514 nan 8.210 nan 0.000 0.421 19 G N 1.464 110.200 108.800 -0.107 0.000 2.788 19 G HA2 0.515 4.476 3.960 0.001 0.000 0.293 19 G HA3 0.515 4.476 3.960 0.001 0.000 0.293 19 G C -2.982 171.769 174.900 -0.248 0.000 1.392 19 G CA -0.976 44.117 45.100 -0.012 0.000 0.810 19 G HN -0.072 nan 8.290 nan 0.000 0.508 20 P HA 0.262 nan 4.420 nan 0.000 0.244 20 P C -1.555 175.785 177.300 0.066 0.000 1.769 20 P CA 0.096 63.173 63.100 -0.039 0.000 1.102 20 P CB -0.851 30.860 31.700 0.018 0.000 1.937 21 Y N -2.075 118.228 120.300 0.005 0.000 2.625 21 Y HA 0.707 5.258 4.550 0.001 0.000 0.338 21 Y C -0.566 175.339 175.900 0.008 0.000 1.123 21 Y CA -1.460 56.644 58.100 0.007 0.000 1.046 21 Y CB 0.435 38.901 38.460 0.010 0.000 1.299 21 Y HN -0.155 nan 8.280 nan 0.000 0.464 22 S N 0.683 116.509 115.700 0.209 0.000 2.593 22 S HA 0.224 4.695 4.470 0.001 0.000 0.297 22 S C 0.530 175.267 174.600 0.228 0.000 1.112 22 S CA -0.837 57.440 58.200 0.127 0.000 1.043 22 S CB 1.725 64.973 63.200 0.080 0.000 1.054 22 S HN 0.839 nan 8.310 nan 0.000 0.516 23 Q N 0.591 120.485 119.800 0.156 0.000 2.096 23 Q HA 0.012 4.353 4.340 0.001 0.000 0.204 23 Q C 0.437 176.502 176.000 0.107 0.000 0.982 23 Q CA 1.207 57.097 55.803 0.146 0.000 0.850 23 Q CB 0.002 28.791 28.738 0.085 0.000 0.901 23 Q HN 0.727 nan 8.270 nan 0.000 0.422 24 A N -0.837 122.037 122.820 0.090 0.000 2.597 24 A HA 0.567 4.888 4.320 0.001 0.000 0.292 24 A C -1.637 176.000 177.584 0.088 0.000 1.057 24 A CA -0.698 51.391 52.037 0.087 0.000 0.674 24 A CB 1.614 20.646 19.000 0.053 0.000 1.278 24 A HN -0.052 nan 8.150 nan 0.000 0.416 25 V N 1.403 121.389 119.914 0.121 0.000 2.483 25 V HA 0.540 4.661 4.120 0.001 0.000 0.297 25 V C -0.808 175.368 176.094 0.136 0.000 1.027 25 V CA -0.424 61.948 62.300 0.120 0.000 0.855 25 V CB 1.403 33.302 31.823 0.126 0.000 0.995 25 V HN 0.953 nan 8.190 nan 0.000 0.424 26 L N 6.449 127.721 121.223 0.081 0.000 2.264 26 L HA 0.809 5.150 4.340 0.001 0.000 0.289 26 L C -0.598 176.316 176.870 0.074 0.000 1.044 26 L CA 0.131 55.004 54.840 0.056 0.000 0.807 26 L CB 1.496 43.568 42.059 0.022 0.000 1.192 26 L HN 0.502 nan 8.230 nan 0.000 0.425 27 V N 5.446 125.414 119.914 0.090 0.000 2.524 27 V HA 0.382 4.503 4.120 0.001 0.000 0.297 27 V C -0.256 175.877 176.094 0.064 0.000 1.035 27 V CA -0.294 62.061 62.300 0.092 0.000 0.867 27 V CB 1.376 33.282 31.823 0.139 0.000 1.004 27 V HN 0.920 nan 8.190 nan 0.000 0.426 28 D N 5.394 125.819 120.400 0.041 0.000 2.702 28 D HA -0.225 4.416 4.640 0.001 0.000 0.233 28 D C 1.069 177.376 176.300 0.012 0.000 1.164 28 D CA 1.724 55.740 54.000 0.026 0.000 0.638 28 D CB -0.410 40.409 40.800 0.032 0.000 1.041 28 D HN 0.897 nan 8.370 nan 0.000 0.422 29 R N -3.052 117.449 120.500 0.001 0.000 3.426 29 R HA -0.147 4.193 4.340 0.001 0.000 0.478 29 R C -0.186 176.085 176.300 -0.049 0.000 0.673 29 R CA 1.470 57.559 56.100 -0.019 0.000 1.455 29 R CB -2.284 28.006 30.300 -0.016 0.000 2.122 29 R HN 0.409 nan 8.270 nan 0.000 0.418 30 T N 1.975 116.492 114.554 -0.062 0.000 2.806 30 T HA 0.618 4.969 4.350 0.001 0.000 0.290 30 T C 0.460 175.028 174.700 -0.220 0.000 0.966 30 T CA -0.168 61.825 62.100 -0.179 0.000 1.060 30 T CB 1.265 69.996 68.868 -0.228 0.000 0.927 30 T HN 0.081 nan 8.240 nan 0.000 0.485 31 I N 3.511 123.917 120.570 -0.274 0.000 2.355 31 I HA 0.306 4.477 4.170 0.001 0.000 0.288 31 I C -0.918 175.027 176.117 -0.286 0.000 0.999 31 I CA -0.911 60.280 61.300 -0.182 0.000 1.163 31 I CB 0.962 38.904 38.000 -0.096 0.000 1.316 31 I HN 0.586 nan 8.210 nan 0.000 0.454 32 Y N 6.712 127.021 120.300 0.014 0.000 2.404 32 Y HA 0.456 5.007 4.550 0.001 0.000 0.344 32 Y C 0.330 176.240 175.900 0.017 0.000 0.970 32 Y CA -0.444 57.666 58.100 0.017 0.000 1.180 32 Y CB 0.645 39.116 38.460 0.019 0.000 1.138 32 Y HN 0.333 nan 8.280 nan 0.000 0.510 33 I N 2.798 123.440 120.570 0.120 0.000 2.359 33 I HA 0.238 4.408 4.170 0.001 0.000 0.294 33 I C 0.270 176.431 176.117 0.073 0.000 0.987 33 I CA -0.630 60.717 61.300 0.078 0.000 1.225 33 I CB 1.460 39.482 38.000 0.038 0.000 1.366 33 I HN 0.537 nan 8.210 nan 0.000 0.466 34 S N 3.576 119.309 115.700 0.054 0.000 2.576 34 S HA 0.137 4.607 4.470 0.001 0.000 0.272 34 S C 0.671 175.255 174.600 -0.027 0.000 1.352 34 S CA -0.495 57.702 58.200 -0.005 0.000 1.021 34 S CB 0.809 63.990 63.200 -0.031 0.000 0.887 34 S HN 0.833 nan 8.310 nan 0.000 0.542 35 G N 1.839 110.594 108.800 -0.075 0.000 2.313 35 G HA2 0.225 4.185 3.960 0.001 0.000 0.250 35 G HA3 0.225 4.185 3.960 0.001 0.000 0.250 35 G C -0.342 174.521 174.900 -0.062 0.000 1.281 35 G CA -0.382 44.682 45.100 -0.060 0.000 0.917 35 G HN 0.473 nan 8.290 nan 0.000 0.501 36 Q N 0.806 120.593 119.800 -0.021 0.000 2.230 36 Q HA 0.505 4.846 4.340 0.001 0.000 0.253 36 Q C 0.561 176.554 176.000 -0.012 0.000 0.919 36 Q CA -0.389 55.408 55.803 -0.009 0.000 0.908 36 Q CB 2.209 30.951 28.738 0.006 0.000 1.245 36 Q HN 0.718 nan 8.270 nan 0.000 0.437 37 I N -3.081 117.486 120.570 -0.005 0.000 3.170 37 I HA 0.692 4.863 4.170 0.001 0.000 0.312 37 I C 0.743 176.861 176.117 0.002 0.000 1.085 37 I CA -1.380 59.918 61.300 -0.004 0.000 0.999 37 I CB 1.662 39.661 38.000 -0.002 0.000 1.233 37 I HN 0.530 nan 8.210 nan 0.000 0.467 38 G N 2.452 111.253 108.800 0.001 0.000 3.452 38 G HA2 0.231 4.192 3.960 0.001 0.000 0.258 38 G HA3 0.231 4.192 3.960 0.001 0.000 0.258 38 G C 0.024 174.929 174.900 0.009 0.000 1.305 38 G CA -0.276 44.825 45.100 0.002 0.000 1.514 38 G HN 0.566 nan 8.290 nan 0.000 0.593 39 M N 1.096 120.704 119.600 0.014 0.000 2.180 39 M HA 0.169 4.650 4.480 0.001 0.000 0.358 39 M C -0.284 176.027 176.300 0.018 0.000 1.233 39 M CA -0.613 54.699 55.300 0.019 0.000 1.114 39 M CB 0.968 33.586 32.600 0.030 0.000 1.594 39 M HN 0.124 nan 8.290 nan 0.000 0.467 40 D N 6.512 126.922 120.400 0.016 0.000 2.390 40 D HA 0.106 4.746 4.640 0.001 0.000 0.249 40 D C -1.855 174.454 176.300 0.016 0.000 1.144 40 D CA -1.410 52.599 54.000 0.015 0.000 0.880 40 D CB 1.434 42.242 40.800 0.013 0.000 1.182 40 D HN 0.393 nan 8.370 nan 0.000 0.451 41 P HA -0.108 nan 4.420 nan 0.000 0.226 41 P C 1.098 178.404 177.300 0.011 0.000 1.153 41 P CA 0.718 63.827 63.100 0.014 0.000 0.777 41 P CB 0.218 31.925 31.700 0.012 0.000 0.794 42 S N -0.749 114.957 115.700 0.010 0.000 2.475 42 S HA -0.009 4.462 4.470 0.001 0.000 0.224 42 S C 2.044 176.648 174.600 0.007 0.000 1.042 42 S CA 0.782 58.986 58.200 0.007 0.000 0.935 42 S CB -1.027 62.177 63.200 0.007 0.000 0.801 42 S HN 0.237 nan 8.310 nan 0.000 0.509 43 S N 0.781 116.486 115.700 0.009 0.000 2.470 43 S HA 0.415 4.885 4.470 0.001 0.000 0.222 43 S C 1.781 176.387 174.600 0.010 0.000 1.024 43 S CA 0.586 58.791 58.200 0.009 0.000 0.931 43 S CB -0.781 62.424 63.200 0.009 0.000 0.791 43 S HN 1.506 nan 8.310 nan 0.000 0.513 44 G N 0.916 109.724 108.800 0.013 0.000 2.168 44 G HA2 -0.249 3.712 3.960 0.001 0.000 0.257 44 G HA3 -0.249 3.712 3.960 0.001 0.000 0.257 44 G C -0.222 174.689 174.900 0.019 0.000 0.997 44 G CA 0.449 45.559 45.100 0.017 0.000 0.708 44 G HN 0.638 nan 8.290 nan 0.000 0.520 45 Q N -1.065 118.745 119.800 0.016 0.000 2.348 45 Q HA 0.701 5.042 4.340 0.001 0.000 0.271 45 Q C 0.548 176.557 176.000 0.016 0.000 1.067 45 Q CA -1.049 54.764 55.803 0.016 0.000 0.839 45 Q CB 1.765 30.510 28.738 0.013 0.000 1.354 45 Q HN 0.291 nan 8.270 nan 0.000 0.447 46 L N 1.743 122.976 121.223 0.016 0.000 2.456 46 L HA 0.117 4.458 4.340 0.001 0.000 0.272 46 L C 0.262 177.140 176.870 0.012 0.000 1.189 46 L CA -0.501 54.347 54.840 0.014 0.000 0.846 46 L CB 0.311 42.377 42.059 0.013 0.000 1.111 46 L HN 0.445 nan 8.230 nan 0.000 0.475 47 V N 0.402 120.322 119.914 0.011 0.000 3.051 47 V HA 0.317 4.437 4.120 0.001 0.000 0.306 47 V C 0.578 176.678 176.094 0.010 0.000 1.083 47 V CA -0.720 61.586 62.300 0.011 0.000 1.104 47 V CB 1.181 33.011 31.823 0.012 0.000 1.027 47 V HN 0.884 nan 8.190 nan 0.000 0.483 48 S N 1.556 117.262 115.700 0.010 0.000 2.669 48 S HA 0.768 5.238 4.470 0.001 0.000 0.270 48 S C 1.031 175.637 174.600 0.010 0.000 1.225 48 S CA 0.045 58.250 58.200 0.009 0.000 0.991 48 S CB 0.958 64.163 63.200 0.009 0.000 0.987 48 S HN 2.689 nan 8.310 nan 0.000 0.552 49 G N -0.882 107.923 108.800 0.009 0.000 2.192 49 G HA2 0.404 4.365 3.960 0.001 0.000 0.193 49 G HA3 0.404 4.365 3.960 0.001 0.000 0.193 49 G C 0.946 175.851 174.900 0.009 0.000 0.999 49 G CA 0.149 45.254 45.100 0.009 0.000 0.659 49 G HN 2.444 nan 8.290 nan 0.000 0.503 50 G N -2.023 106.783 108.800 0.009 0.000 2.566 50 G HA2 0.183 4.144 3.960 0.001 0.000 0.599 50 G HA3 0.183 4.144 3.960 0.001 0.000 0.599 50 G C 0.808 175.712 174.900 0.007 0.000 1.292 50 G CA 0.749 45.854 45.100 0.008 0.000 0.922 50 G HN 1.584 nan 8.290 nan 0.000 0.514 51 V N 0.631 120.548 119.914 0.005 0.000 2.407 51 V HA 0.135 4.256 4.120 0.001 0.000 0.248 51 V C 3.050 179.145 176.094 0.000 0.000 1.055 51 V CA 3.453 65.754 62.300 0.001 0.000 1.049 51 V CB -0.849 30.974 31.823 -0.001 0.000 0.662 51 V HN 2.106 nan 8.190 nan 0.000 0.455 52 A N -0.794 122.029 122.820 0.005 0.000 2.014 52 A HA -0.093 4.228 4.320 0.001 0.000 0.218 52 A C 2.052 179.646 177.584 0.017 0.000 1.163 52 A CA 1.334 53.378 52.037 0.010 0.000 0.652 52 A CB -0.387 18.621 19.000 0.013 0.000 0.808 52 A HN 0.590 nan 8.150 nan 0.000 0.449 53 E N 0.563 120.771 120.200 0.014 0.000 2.072 53 E HA -0.163 4.188 4.350 0.001 0.000 0.191 53 E C 1.830 178.436 176.600 0.011 0.000 0.985 53 E CA 1.366 57.775 56.400 0.015 0.000 0.801 53 E CB -0.444 29.264 29.700 0.013 0.000 0.750 53 E HN 0.777 nan 8.360 nan 0.000 0.452 54 E N 0.886 121.089 120.200 0.006 0.000 2.072 54 E HA -0.111 4.240 4.350 0.001 0.000 0.191 54 E C 2.063 178.659 176.600 -0.007 0.000 0.985 54 E CA 0.956 57.356 56.400 0.001 0.000 0.801 54 E CB -0.118 29.582 29.700 0.000 0.000 0.750 54 E HN 0.193 nan 8.360 nan 0.000 0.452 55 A N 1.980 124.797 122.820 -0.006 0.000 1.883 55 A HA -0.247 4.073 4.320 0.001 0.000 0.217 55 A C 1.980 179.543 177.584 -0.035 0.000 1.186 55 A CA 1.608 53.637 52.037 -0.013 0.000 0.624 55 A CB -0.339 18.660 19.000 -0.000 0.000 0.822 55 A HN 0.060 nan 8.150 nan 0.000 0.444 56 K N -1.047 119.352 120.400 -0.000 0.000 2.032 56 K HA -0.227 4.094 4.320 0.001 0.000 0.209 56 K C 2.377 178.952 176.600 -0.041 0.000 1.048 56 K CA 1.715 58.011 56.287 0.016 0.000 0.927 56 K CB -0.168 32.376 32.500 0.074 0.000 0.712 56 K HN 0.490 nan 8.250 nan 0.000 0.441 57 Q N 0.922 120.712 119.800 -0.017 0.000 2.119 57 Q HA -0.068 4.273 4.340 0.001 0.000 0.201 57 Q C 1.864 177.840 176.000 -0.040 0.000 0.972 57 Q CA 1.748 57.542 55.803 -0.016 0.000 0.847 57 Q CB -0.227 28.512 28.738 0.001 0.000 0.903 57 Q HN 0.314 nan 8.270 nan 0.000 0.433 58 A N -0.016 122.776 122.820 -0.048 0.000 1.933 58 A HA -0.114 4.207 4.320 0.001 0.000 0.218 58 A C 2.068 179.605 177.584 -0.079 0.000 1.175 58 A CA 1.355 53.366 52.037 -0.043 0.000 0.628 58 A CB -0.676 18.308 19.000 -0.027 0.000 0.814 58 A HN 0.447 nan 8.150 nan 0.000 0.444 59 L N -0.878 120.230 121.223 -0.192 0.000 2.109 59 L HA -0.152 4.189 4.340 0.001 0.000 0.207 59 L C 2.535 179.250 176.870 -0.259 0.000 1.086 59 L CA 1.393 56.018 54.840 -0.357 0.000 0.760 59 L CB -0.371 41.120 42.059 -0.945 0.000 0.910 59 L HN 0.338 nan 8.230 nan 0.000 0.437 60 K N -0.039 120.238 120.400 -0.206 0.000 2.063 60 K HA -0.163 4.157 4.320 0.001 0.000 0.208 60 K C 1.915 178.517 176.600 0.004 0.000 1.048 60 K CA 1.479 57.754 56.287 -0.019 0.000 0.928 60 K CB -0.234 32.281 32.500 0.025 0.000 0.713 60 K HN 0.273 nan 8.250 nan 0.000 0.442 61 N N 1.086 119.776 118.700 -0.016 0.000 2.069 61 N HA -0.188 4.552 4.740 0.001 0.000 0.191 61 N C 1.696 177.193 175.510 -0.021 0.000 1.031 61 N CA 1.275 54.320 53.050 -0.008 0.000 0.852 61 N CB -0.230 38.256 38.487 -0.000 0.000 1.018 61 N HN 0.197 nan 8.380 nan 0.000 0.423 62 M N 0.498 120.085 119.600 -0.022 0.000 2.108 62 M HA -0.095 4.386 4.480 0.001 0.000 0.261 62 M C 1.884 178.078 176.300 -0.176 0.000 1.066 62 M CA 1.832 57.103 55.300 -0.048 0.000 1.107 62 M CB -0.386 32.232 32.600 0.029 0.000 1.356 62 M HN 0.169 nan 8.290 nan 0.000 0.406 63 G N 0.047 108.757 108.800 -0.148 0.000 2.418 63 G HA2 -0.215 3.746 3.960 0.001 0.000 0.217 63 G HA3 -0.215 3.746 3.960 0.001 0.000 0.217 63 G C 1.291 176.078 174.900 -0.189 0.000 1.158 63 G CA 0.788 45.704 45.100 -0.307 0.000 0.771 63 G HN 0.452 nan 8.290 nan 0.000 0.545 64 E N 0.448 120.600 120.200 -0.079 0.000 2.106 64 E HA -0.038 4.313 4.350 0.001 0.000 0.192 64 E C 2.588 179.146 176.600 -0.070 0.000 0.984 64 E CA 0.412 56.779 56.400 -0.056 0.000 0.806 64 E CB -0.213 29.474 29.700 -0.021 0.000 0.750 64 E HN 0.529 nan 8.360 nan 0.000 0.458 65 I N 0.753 121.279 120.570 -0.074 0.000 2.226 65 I HA -0.261 3.909 4.170 0.001 0.000 0.245 65 I C 2.429 178.490 176.117 -0.093 0.000 1.100 65 I CA 0.756 62.019 61.300 -0.061 0.000 1.374 65 I CB -0.209 37.768 38.000 -0.039 0.000 1.057 65 I HN 0.037 nan 8.210 nan 0.000 0.413 66 L N 0.399 121.524 121.223 -0.163 0.000 2.046 66 L HA -0.240 4.101 4.340 0.001 0.000 0.208 66 L C 2.599 179.380 176.870 -0.147 0.000 1.077 66 L CA 1.524 56.248 54.840 -0.193 0.000 0.747 66 L CB -0.547 41.297 42.059 -0.357 0.000 0.896 66 L HN 0.158 nan 8.230 nan 0.000 0.432 67 K N -0.070 120.245 120.400 -0.141 0.000 2.063 67 K HA -0.194 4.127 4.320 0.001 0.000 0.208 67 K C 2.066 178.628 176.600 -0.063 0.000 1.048 67 K CA 1.582 57.813 56.287 -0.092 0.000 0.928 67 K CB -0.311 32.146 32.500 -0.072 0.000 0.713 67 K HN 0.315 nan 8.250 nan 0.000 0.442 68 A N 0.802 123.589 122.820 -0.055 0.000 2.168 68 A HA 0.030 4.351 4.320 0.001 0.000 0.215 68 A C 1.955 179.519 177.584 -0.034 0.000 1.152 68 A CA 1.384 53.399 52.037 -0.036 0.000 0.716 68 A CB -0.217 18.767 19.000 -0.027 0.000 0.794 68 A HN 0.317 nan 8.150 nan 0.000 0.465 69 A N -1.754 121.038 122.820 -0.046 0.000 2.308 69 A HA 0.454 4.775 4.320 0.001 0.000 0.217 69 A C 1.581 179.139 177.584 -0.043 0.000 1.216 69 A CA 0.931 52.944 52.037 -0.040 0.000 0.864 69 A CB -0.736 18.236 19.000 -0.046 0.000 0.902 69 A HN 1.742 nan 8.150 nan 0.000 0.499 70 G N -1.607 107.165 108.800 -0.047 0.000 2.147 70 G HA2 -0.256 3.704 3.960 0.001 0.000 0.244 70 G HA3 -0.256 3.704 3.960 0.001 0.000 0.244 70 G C 0.151 175.019 174.900 -0.053 0.000 1.005 70 G CA 0.252 45.327 45.100 -0.043 0.000 0.713 70 G HN 0.665 nan 8.290 nan 0.000 0.515 71 C N -0.164 119.091 119.300 -0.075 0.000 2.871 71 C HA 0.956 5.417 4.460 0.001 0.000 0.351 71 C C 0.061 174.972 174.990 -0.131 0.000 1.338 71 C CA 0.111 59.075 59.018 -0.091 0.000 1.686 71 C CB 1.931 29.611 27.740 -0.100 0.000 2.135 71 C HN 0.790 nan 8.230 nan 0.000 0.476 72 D N -1.514 118.803 120.400 -0.138 0.000 2.732 72 D HA 0.376 5.017 4.640 0.001 0.000 0.292 72 D C 0.038 176.212 176.300 -0.210 0.000 1.135 72 D CA -0.762 53.123 54.000 -0.191 0.000 1.071 72 D CB -0.061 40.700 40.800 -0.066 0.000 1.457 72 D HN 0.271 nan 8.370 nan 0.000 0.547 73 F N -0.118 119.770 119.950 -0.104 0.000 2.333 73 F HA -0.069 4.458 4.527 0.001 0.000 0.300 73 F C 2.599 178.397 175.800 -0.004 0.000 1.083 73 F CA 1.699 59.612 58.000 -0.144 0.000 1.395 73 F CB -0.633 38.095 39.000 -0.454 0.000 1.056 73 F HN 0.546 nan 8.300 nan 0.000 0.529 74 T N -2.735 111.888 114.554 0.115 0.000 2.977 74 T HA -0.164 4.187 4.350 0.001 0.000 0.271 74 T C 1.607 176.345 174.700 0.062 0.000 1.105 74 T CA 1.315 63.460 62.100 0.074 0.000 1.116 74 T CB -0.474 68.405 68.868 0.018 0.000 0.878 74 T HN 0.299 nan 8.240 nan 0.000 0.509 75 N N 1.001 119.726 118.700 0.041 0.000 2.463 75 N HA 0.071 4.812 4.740 0.001 0.000 0.181 75 N C 0.041 175.575 175.510 0.040 0.000 1.078 75 N CA 0.148 53.208 53.050 0.016 0.000 0.902 75 N CB 0.189 38.661 38.487 -0.026 0.000 0.970 75 N HN 0.336 nan 8.380 nan 0.000 0.451 76 V N 2.287 122.271 119.914 0.117 0.000 2.572 76 V HA 0.002 4.123 4.120 0.001 0.000 0.291 76 V C 1.548 177.700 176.094 0.097 0.000 1.039 76 V CA 0.018 62.405 62.300 0.144 0.000 1.055 76 V CB 1.456 33.490 31.823 0.352 0.000 0.969 76 V HN 0.059 nan 8.190 nan 0.000 0.482 77 V N 1.362 121.303 119.914 0.046 0.000 3.635 77 V HA 0.471 4.591 4.120 0.001 0.000 0.266 77 V C 0.314 176.427 176.094 0.030 0.000 1.316 77 V CA 0.337 62.658 62.300 0.034 0.000 1.060 77 V CB 0.078 31.908 31.823 0.012 0.000 0.820 77 V HN 0.735 nan 8.190 nan 0.000 0.447 78 K N 1.582 121.997 120.400 0.025 0.000 2.543 78 K HA 0.646 4.967 4.320 0.001 0.000 0.255 78 K C -0.744 175.875 176.600 0.032 0.000 0.934 78 K CA 0.532 56.836 56.287 0.029 0.000 0.810 78 K CB 2.141 34.663 32.500 0.036 0.000 1.315 78 K HN 0.475 nan 8.250 nan 0.000 0.433 79 T N -0.734 113.838 114.554 0.030 0.000 2.906 79 T HA 0.672 5.022 4.350 0.001 0.000 0.295 79 T C -0.880 173.845 174.700 0.041 0.000 1.075 79 T CA -0.750 61.379 62.100 0.048 0.000 1.005 79 T CB 1.752 70.659 68.868 0.066 0.000 1.136 79 T HN 0.370 nan 8.240 nan 0.000 0.498 80 T N 1.729 116.303 114.554 0.033 0.000 2.809 80 T HA 0.553 4.903 4.350 0.001 0.000 0.284 80 T C -0.625 174.041 174.700 -0.057 0.000 0.992 80 T CA -0.560 61.534 62.100 -0.010 0.000 0.957 80 T CB 1.309 70.176 68.868 -0.001 0.000 0.942 80 T HN 0.640 nan 8.240 nan 0.000 0.439 81 V N 5.603 125.455 119.914 -0.103 0.000 2.311 81 V HA 0.388 4.509 4.120 0.001 0.000 0.275 81 V C -0.272 175.693 176.094 -0.216 0.000 1.022 81 V CA -0.672 61.562 62.300 -0.109 0.000 0.830 81 V CB 0.636 32.398 31.823 -0.102 0.000 1.012 81 V HN 0.714 nan 8.190 nan 0.000 0.452 82 L N 6.880 127.978 121.223 -0.208 0.000 2.265 82 L HA 0.581 4.921 4.340 0.001 0.000 0.289 82 L C -0.445 176.362 176.870 -0.105 0.000 1.033 82 L CA -0.143 54.548 54.840 -0.248 0.000 0.814 82 L CB 1.005 42.954 42.059 -0.183 0.000 1.203 82 L HN 0.406 nan 8.230 nan 0.000 0.423 83 L N 2.113 123.301 121.223 -0.059 0.000 2.334 83 L HA 0.573 4.914 4.340 0.001 0.000 0.273 83 L C 1.108 177.990 176.870 0.020 0.000 1.013 83 L CA -0.395 54.446 54.840 0.001 0.000 0.816 83 L CB 1.876 43.969 42.059 0.057 0.000 1.278 83 L HN 0.700 nan 8.230 nan 0.000 0.431 84 A N 0.521 123.352 122.820 0.019 0.000 2.067 84 A HA -0.027 4.293 4.320 0.001 0.000 0.217 84 A C 0.388 177.992 177.584 0.034 0.000 1.156 84 A CA 1.118 53.170 52.037 0.025 0.000 0.683 84 A CB -0.171 18.840 19.000 0.018 0.000 0.808 84 A HN 0.737 nan 8.150 nan 0.000 0.455 85 D N -1.722 118.703 120.400 0.041 0.000 2.763 85 D HA 0.277 4.918 4.640 0.001 0.000 0.235 85 D C 0.301 176.642 176.300 0.069 0.000 1.334 85 D CA -0.608 53.420 54.000 0.046 0.000 0.950 85 D CB 0.931 41.753 40.800 0.036 0.000 1.433 85 D HN -0.072 nan 8.370 nan 0.000 0.580 86 I N 3.682 124.294 120.570 0.070 0.000 2.335 86 I HA -0.200 3.971 4.170 0.001 0.000 0.251 86 I C 1.515 177.695 176.117 0.104 0.000 1.129 86 I CA 1.151 62.505 61.300 0.089 0.000 1.402 86 I CB -0.050 37.972 38.000 0.037 0.000 1.069 86 I HN 0.384 nan 8.210 nan 0.000 0.424 87 N N 0.602 119.344 118.700 0.070 0.000 2.520 87 N HA -0.134 4.606 4.740 0.001 0.000 0.185 87 N C 0.894 176.452 175.510 0.080 0.000 1.068 87 N CA 0.869 53.957 53.050 0.064 0.000 0.911 87 N CB -0.320 38.190 38.487 0.039 0.000 0.961 87 N HN 0.431 nan 8.380 nan 0.000 0.446 88 D N -0.798 119.655 120.400 0.088 0.000 2.340 88 D HA 0.017 4.658 4.640 0.001 0.000 0.220 88 D C 1.360 177.700 176.300 0.066 0.000 1.039 88 D CA -0.149 53.886 54.000 0.060 0.000 0.866 88 D CB -0.167 40.651 40.800 0.031 0.000 0.913 88 D HN 0.153 nan 8.370 nan 0.000 0.523 89 F N 1.803 121.740 119.950 -0.021 0.000 2.126 89 F HA -0.211 4.316 4.527 0.001 0.000 0.299 89 F C 2.007 177.788 175.800 -0.032 0.000 1.096 89 F CA 1.210 59.188 58.000 -0.037 0.000 1.255 89 F CB 0.055 39.027 39.000 -0.047 0.000 0.997 89 F HN -0.067 nan 8.300 nan 0.000 0.479 90 N N -0.480 118.303 118.700 0.139 0.000 2.120 90 N HA -0.148 4.592 4.740 0.001 0.000 0.188 90 N C 1.855 177.364 175.510 -0.000 0.000 1.024 90 N CA 1.931 55.021 53.050 0.066 0.000 0.852 90 N CB -0.911 37.615 38.487 0.066 0.000 1.003 90 N HN 0.248 nan 8.380 nan 0.000 0.424 91 T N 1.108 115.659 114.554 -0.004 0.000 2.674 91 T HA -0.060 4.291 4.350 0.001 0.000 0.265 91 T C 2.148 176.823 174.700 -0.042 0.000 1.039 91 T CA 0.975 63.067 62.100 -0.013 0.000 1.150 91 T CB -0.322 68.544 68.868 -0.004 0.000 0.864 91 T HN -0.032 nan 8.240 nan 0.000 0.427 92 V N 2.524 122.373 119.914 -0.108 0.000 2.343 92 V HA -0.177 3.944 4.120 0.001 0.000 0.247 92 V C 2.436 178.447 176.094 -0.137 0.000 1.051 92 V CA 1.473 63.685 62.300 -0.147 0.000 1.036 92 V CB -0.604 31.055 31.823 -0.273 0.000 0.654 92 V HN 0.459 nan 8.190 nan 0.000 0.451 93 N N -0.122 118.441 118.700 -0.229 0.000 2.166 93 N HA -0.146 4.594 4.740 0.001 0.000 0.186 93 N C 1.846 177.375 175.510 0.032 0.000 1.019 93 N CA 1.060 54.025 53.050 -0.143 0.000 0.856 93 N CB -0.235 38.170 38.487 -0.137 0.000 0.993 93 N HN 0.472 nan 8.380 nan 0.000 0.426 94 E N 0.749 120.962 120.200 0.022 0.000 2.077 94 E HA -0.086 4.265 4.350 0.001 0.000 0.193 94 E C 1.982 178.628 176.600 0.078 0.000 0.989 94 E CA 0.509 56.937 56.400 0.045 0.000 0.800 94 E CB -0.121 29.594 29.700 0.025 0.000 0.746 94 E HN 0.301 nan 8.360 nan 0.000 0.452 95 I N 0.096 120.720 120.570 0.091 0.000 2.286 95 I HA -0.230 3.940 4.170 0.001 0.000 0.245 95 I C 2.331 178.594 176.117 0.244 0.000 1.104 95 I CA 0.808 62.192 61.300 0.140 0.000 1.397 95 I CB -1.362 36.709 38.000 0.118 0.000 1.072 95 I HN 0.108 nan 8.210 nan 0.000 0.417 96 Y N 2.191 122.555 120.300 0.106 0.000 2.151 96 Y HA -0.295 4.255 4.550 0.001 0.000 0.284 96 Y C 2.573 178.633 175.900 0.266 0.000 1.166 96 Y CA 2.015 60.238 58.100 0.204 0.000 1.163 96 Y CB -0.127 38.390 38.460 0.094 0.000 0.974 96 Y HN 0.080 nan 8.280 nan 0.000 0.511 97 K N -0.265 120.343 120.400 0.346 0.000 2.283 97 K HA -0.194 4.127 4.320 0.001 0.000 0.202 97 K C 2.019 178.663 176.600 0.074 0.000 1.048 97 K CA 1.268 57.707 56.287 0.253 0.000 0.948 97 K CB -0.114 32.492 32.500 0.178 0.000 0.742 97 K HN 0.539 nan 8.250 nan 0.000 0.458 98 Q N -0.875 118.910 119.800 -0.025 0.000 2.167 98 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 98 Q C 1.163 176.811 176.000 -0.588 0.000 0.970 98 Q CA 1.421 57.052 55.803 -0.287 0.000 0.855 98 Q CB 0.118 28.619 28.738 -0.395 0.000 0.911 98 Q HN 0.435 nan 8.270 nan 0.000 0.438 99 Y N -1.800 118.224 120.300 -0.459 0.000 2.441 99 Y HA 0.083 4.634 4.550 0.001 0.000 0.288 99 Y C 0.313 175.615 175.900 -0.997 0.000 1.118 99 Y CA -0.001 57.493 58.100 -1.010 0.000 1.215 99 Y CB 0.570 38.037 38.460 -1.655 0.000 1.118 99 Y HN -0.094 nan 8.280 nan 0.000 0.547 100 F N 0.577 120.371 119.950 -0.260 0.000 2.361 100 F HA 0.340 4.868 4.527 0.001 0.000 0.364 100 F C 0.782 176.569 175.800 -0.022 0.000 1.120 100 F CA -0.529 57.392 58.000 -0.130 0.000 1.102 100 F CB 1.388 40.330 39.000 -0.096 0.000 1.183 100 F HN -0.240 nan 8.300 nan 0.000 0.476 101 K N 0.856 121.220 120.400 -0.060 0.000 2.370 101 K HA 0.206 4.527 4.320 0.001 0.000 0.194 101 K C -0.150 176.217 176.600 -0.389 0.000 1.070 101 K CA 0.214 56.448 56.287 -0.088 0.000 0.998 101 K CB 0.710 33.159 32.500 -0.084 0.000 0.911 101 K HN 0.615 nan 8.250 nan 0.000 0.533 102 S N -1.166 113.990 115.700 -0.907 0.000 2.627 102 S HA 0.232 4.702 4.470 0.001 0.000 0.268 102 S C -1.211 172.895 174.600 -0.823 0.000 1.130 102 S CA -1.046 56.566 58.200 -0.981 0.000 0.819 102 S CB 0.366 63.386 63.200 -0.299 0.000 1.100 102 S HN 0.298 nan 8.310 nan 0.000 0.465 103 N N 0.010 118.468 118.700 -0.403 0.000 2.705 103 N HA -0.152 4.589 4.740 0.001 0.000 0.255 103 N C -0.951 174.499 175.510 -0.100 0.000 1.008 103 N CA 0.558 53.531 53.050 -0.128 0.000 0.742 103 N CB -1.507 36.933 38.487 -0.078 0.000 0.906 103 N HN 0.473 nan 8.380 nan 0.000 0.541 104 F N 0.389 120.389 119.950 0.083 0.000 2.506 104 F HA 0.235 4.763 4.527 0.001 0.000 0.351 104 F C -1.029 174.795 175.800 0.040 0.000 1.136 104 F CA -1.647 56.402 58.000 0.083 0.000 1.298 104 F CB -0.174 38.880 39.000 0.089 0.000 1.145 104 F HN 0.002 nan 8.300 nan 0.000 0.593 105 P HA 0.200 nan 4.420 nan 0.000 0.269 105 P C -0.757 176.593 177.300 0.083 0.000 1.215 105 P CA -0.423 62.723 63.100 0.077 0.000 0.780 105 P CB 0.449 32.122 31.700 -0.044 0.000 0.898 106 A N 2.701 125.555 122.820 0.058 0.000 2.406 106 A HA 0.400 4.721 4.320 0.001 0.000 0.243 106 A C 0.346 177.949 177.584 0.031 0.000 1.082 106 A CA 0.308 52.372 52.037 0.045 0.000 0.786 106 A CB -0.129 18.895 19.000 0.040 0.000 1.029 106 A HN 0.619 nan 8.150 nan 0.000 0.495 107 R N -0.429 120.085 120.500 0.023 0.000 2.668 107 R HA 0.615 4.955 4.340 0.001 0.000 0.272 107 R C -1.215 175.104 176.300 0.032 0.000 1.019 107 R CA -0.099 56.010 56.100 0.014 0.000 0.894 107 R CB 1.991 32.273 30.300 -0.030 0.000 1.228 107 R HN 1.127 nan 8.270 nan 0.000 0.460 108 A N 1.679 124.529 122.820 0.051 0.000 2.401 108 A HA 0.913 5.233 4.320 0.001 0.000 0.310 108 A C -1.525 176.100 177.584 0.068 0.000 1.075 108 A CA -0.369 51.726 52.037 0.097 0.000 0.746 108 A CB 1.951 21.054 19.000 0.172 0.000 1.277 108 A HN 0.801 nan 8.150 nan 0.000 0.425 109 A N 0.934 123.820 122.820 0.111 0.000 2.520 109 A HA 0.927 5.247 4.320 0.001 0.000 0.298 109 A C -1.126 176.539 177.584 0.136 0.000 1.051 109 A CA -0.455 51.615 52.037 0.055 0.000 0.690 109 A CB 0.943 20.116 19.000 0.289 0.000 1.281 109 A HN 2.112 nan 8.150 nan 0.000 0.402 110 Y N -1.523 118.814 120.300 0.061 0.000 2.732 110 Y HA 0.611 5.162 4.550 0.001 0.000 0.342 110 Y C -0.867 175.060 175.900 0.045 0.000 1.203 110 Y CA -0.901 57.209 58.100 0.017 0.000 1.092 110 Y CB 0.896 39.354 38.460 -0.003 0.000 1.345 110 Y HN 0.716 nan 8.280 nan 0.000 0.458 111 Q N 2.487 122.417 119.800 0.217 0.000 2.256 111 Q HA 0.657 4.998 4.340 0.001 0.000 0.254 111 Q C -0.719 175.391 176.000 0.183 0.000 0.916 111 Q CA -0.884 55.002 55.803 0.138 0.000 0.932 111 Q CB 1.707 30.501 28.738 0.093 0.000 1.207 111 Q HN 0.801 nan 8.270 nan 0.000 0.426 112 V N 0.423 120.418 119.914 0.135 0.000 3.193 112 V HA 0.712 4.833 4.120 0.001 0.000 0.320 112 V C 0.659 176.797 176.094 0.074 0.000 1.112 112 V CA 0.195 62.574 62.300 0.132 0.000 1.026 112 V CB 0.949 32.846 31.823 0.124 0.000 1.128 112 V HN 0.910 nan 8.190 nan 0.000 0.452 113 A N 0.814 123.670 122.820 0.059 0.000 1.930 113 A HA 0.727 5.048 4.320 0.001 0.000 0.215 113 A C 1.206 178.810 177.584 0.032 0.000 1.176 113 A CA 1.247 53.308 52.037 0.039 0.000 0.632 113 A CB -0.475 18.543 19.000 0.031 0.000 0.819 113 A HN 2.245 nan 8.150 nan 0.000 0.445 114 A N -1.751 121.088 122.820 0.032 0.000 2.605 114 A HA 0.631 4.952 4.320 0.001 0.000 0.294 114 A C -1.168 176.428 177.584 0.021 0.000 1.062 114 A CA -0.543 51.508 52.037 0.024 0.000 0.682 114 A CB 0.457 19.469 19.000 0.020 0.000 1.278 114 A HN 0.261 nan 8.150 nan 0.000 0.410 115 L N 0.985 122.216 121.223 0.014 0.000 2.313 115 L HA 0.602 4.942 4.340 0.001 0.000 0.268 115 L C -2.218 174.656 176.870 0.008 0.000 1.010 115 L CA -2.338 52.506 54.840 0.007 0.000 0.814 115 L CB 1.872 43.931 42.059 0.000 0.000 1.304 115 L HN 0.462 nan 8.230 nan 0.000 0.441 116 P HA 0.050 nan 4.420 nan 0.000 0.266 116 P C -0.621 176.689 177.300 0.016 0.000 1.195 116 P CA -0.123 62.983 63.100 0.011 0.000 0.768 116 P CB 0.252 31.956 31.700 0.006 0.000 0.838 117 K N 1.762 122.174 120.400 0.021 0.000 3.048 117 K HA -0.249 4.071 4.320 0.001 0.000 0.274 117 K C 0.943 177.553 176.600 0.016 0.000 1.098 117 K CA 0.915 57.215 56.287 0.021 0.000 0.807 117 K CB -2.527 29.988 32.500 0.025 0.000 1.217 117 K HN 1.032 nan 8.250 nan 0.000 0.477 118 G N 0.037 108.846 108.800 0.014 0.000 2.179 118 G HA2 -0.356 3.604 3.960 0.001 0.000 0.257 118 G HA3 -0.356 3.604 3.960 0.001 0.000 0.257 118 G C 0.228 175.135 174.900 0.011 0.000 1.010 118 G CA 0.533 45.640 45.100 0.013 0.000 0.736 118 G HN 0.432 nan 8.290 nan 0.000 0.513 119 S N -0.598 115.107 115.700 0.009 0.000 2.580 119 S HA 0.411 4.882 4.470 0.001 0.000 0.266 119 S C 1.357 175.960 174.600 0.004 0.000 1.354 119 S CA -0.210 57.993 58.200 0.006 0.000 1.008 119 S CB 1.049 64.250 63.200 0.002 0.000 0.898 119 S HN 0.355 nan 8.310 nan 0.000 0.555 120 R N 0.083 120.584 120.500 0.002 0.000 2.334 120 R HA 0.468 4.808 4.340 0.001 0.000 0.212 120 R C 0.165 176.463 176.300 -0.004 0.000 0.897 120 R CA 0.156 56.257 56.100 0.002 0.000 1.056 120 R CB -0.512 29.791 30.300 0.004 0.000 1.046 120 R HN 0.696 nan 8.270 nan 0.000 0.513 121 I N -0.414 120.149 120.570 -0.010 0.000 2.785 121 I HA 0.204 4.375 4.170 0.001 0.000 0.293 121 I C -1.902 174.201 176.117 -0.023 0.000 1.446 121 I CA -0.591 60.696 61.300 -0.022 0.000 1.028 121 I CB 2.599 40.583 38.000 -0.026 0.000 1.349 121 I HN -0.082 nan 8.210 nan 0.000 0.438 122 E N 7.505 127.685 120.200 -0.034 0.000 2.275 122 E HA 0.584 4.935 4.350 0.001 0.000 0.270 122 E C -1.908 174.672 176.600 -0.033 0.000 0.882 122 E CA -0.635 55.746 56.400 -0.033 0.000 0.758 122 E CB 2.093 31.769 29.700 -0.041 0.000 1.195 122 E HN 0.559 nan 8.360 nan 0.000 0.419 123 I N 4.513 125.077 120.570 -0.009 0.000 2.447 123 I HA 0.256 4.427 4.170 0.001 0.000 0.287 123 I C -0.120 176.015 176.117 0.030 0.000 1.023 123 I CA -0.678 60.633 61.300 0.019 0.000 1.083 123 I CB 1.712 39.753 38.000 0.069 0.000 1.245 123 I HN 0.529 nan 8.210 nan 0.000 0.434 124 E N 6.305 126.522 120.200 0.029 0.000 2.232 124 E HA 0.914 5.265 4.350 0.001 0.000 0.264 124 E C -1.096 175.545 176.600 0.069 0.000 0.973 124 E CA -0.974 55.451 56.400 0.041 0.000 0.849 124 E CB 2.700 32.420 29.700 0.033 0.000 1.198 124 E HN 0.596 nan 8.360 nan 0.000 0.407 125 A N 0.839 123.704 122.820 0.075 0.000 2.610 125 A HA 0.543 4.864 4.320 0.001 0.000 0.291 125 A C -1.509 176.104 177.584 0.049 0.000 1.086 125 A CA -0.759 51.323 52.037 0.075 0.000 0.677 125 A CB 1.802 20.867 19.000 0.109 0.000 1.278 125 A HN 0.353 nan 8.150 nan 0.000 0.414 126 V N 0.408 120.331 119.914 0.015 0.000 2.540 126 V HA 0.818 4.938 4.120 0.001 0.000 0.302 126 V C 0.343 176.396 176.094 -0.069 0.000 1.035 126 V CA 0.091 62.343 62.300 -0.081 0.000 0.873 126 V CB 1.312 33.072 31.823 -0.104 0.000 0.992 126 V HN 1.675 nan 8.190 nan 0.000 0.428 127 A N 5.264 128.016 122.820 -0.114 0.000 2.430 127 A HA 0.970 5.291 4.320 0.001 0.000 0.300 127 A C -1.285 176.236 177.584 -0.105 0.000 1.124 127 A CA -0.631 51.362 52.037 -0.072 0.000 0.766 127 A CB 1.684 20.652 19.000 -0.054 0.000 1.328 127 A HN 0.588 nan 8.150 nan 0.000 0.424 128 I N 1.255 121.785 120.570 -0.066 0.000 2.439 128 I HA 0.307 4.478 4.170 0.001 0.000 0.285 128 I C 0.227 176.316 176.117 -0.046 0.000 1.021 128 I CA -0.235 61.028 61.300 -0.062 0.000 1.091 128 I CB 0.976 38.949 38.000 -0.045 0.000 1.242 128 I HN 0.864 nan 8.210 nan 0.000 0.439 129 Q N 2.654 122.426 119.800 -0.046 0.000 2.432 129 Q HA 0.370 4.711 4.340 0.001 0.000 0.264 129 Q C 0.407 176.391 176.000 -0.027 0.000 1.035 129 Q CA 0.156 55.937 55.803 -0.037 0.000 0.908 129 Q CB 1.294 30.013 28.738 -0.031 0.000 1.280 129 Q HN 0.886 nan 8.270 nan 0.000 0.455 130 G N 2.383 111.168 108.800 -0.024 0.000 2.531 130 G HA2 0.536 4.497 3.960 0.001 0.000 0.313 130 G HA3 0.536 4.497 3.960 0.001 0.000 0.313 130 G C -2.429 172.462 174.900 -0.015 0.000 1.238 130 G CA -1.092 43.996 45.100 -0.019 0.000 0.994 130 G HN 0.521 nan 8.290 nan 0.000 0.493 131 P HA 0.411 nan 4.420 nan 0.000 0.274 131 P C -0.679 176.615 177.300 -0.010 0.000 1.231 131 P CA -0.257 62.837 63.100 -0.011 0.000 0.790 131 P CB 0.961 32.656 31.700 -0.008 0.000 0.951 132 L N 1.029 122.246 121.223 -0.009 0.000 2.341 132 L HA 0.595 4.936 4.340 0.001 0.000 0.267 132 L C -0.039 176.828 176.870 -0.005 0.000 1.009 132 L CA -0.435 54.401 54.840 -0.006 0.000 0.819 132 L CB 2.359 44.414 42.059 -0.006 0.000 1.323 132 L HN 0.278 nan 8.230 nan 0.000 0.425 133 T N -0.034 114.519 114.554 -0.002 0.000 2.937 133 T HA 0.255 4.606 4.350 0.001 0.000 0.297 133 T C -0.412 174.289 174.700 0.001 0.000 0.991 133 T CA -0.391 61.708 62.100 -0.001 0.000 0.990 133 T CB 1.591 70.458 68.868 -0.001 0.000 0.991 133 T HN 0.433 nan 8.240 nan 0.000 0.440 134 T N 3.602 118.157 114.554 0.001 0.000 2.863 134 T HA 0.531 4.882 4.350 0.001 0.000 0.299 134 T C 0.749 175.453 174.700 0.007 0.000 0.973 134 T CA -0.415 61.688 62.100 0.005 0.000 0.994 134 T CB 0.199 69.068 68.868 0.003 0.000 0.961 134 T HN 0.763 nan 8.240 nan 0.000 0.552 135 A N 0.000 122.825 122.820 0.009 0.000 2.254 135 A HA 0.000 4.321 4.320 0.001 0.000 0.244 135 A CA 0.000 52.043 52.037 0.009 0.000 0.836 135 A CB 0.000 19.006 19.000 0.009 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486