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 1m9y_1_F DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.126 176.094 0.054 0.000 1.182 2 V CA 0.000 62.323 62.300 0.039 0.000 1.235 2 V CB 0.000 31.843 31.823 0.034 0.000 1.184 3 N N 0.833 119.568 118.700 0.057 0.000 2.406 3 N HA 0.667 5.407 4.740 0.000 0.000 0.283 3 N C -3.243 172.295 175.510 0.046 0.000 1.074 3 N CA -0.854 52.237 53.050 0.067 0.000 0.916 3 N CB 2.719 41.269 38.487 0.106 0.000 1.639 3 N HN 0.433 nan 8.380 nan 0.000 0.485 4 P HA 0.066 nan 4.420 nan 0.000 0.267 4 P C -0.563 176.758 177.300 0.036 0.000 1.195 4 P CA 0.354 63.478 63.100 0.040 0.000 0.773 4 P CB 0.513 32.241 31.700 0.047 0.000 0.837 5 T N 1.214 115.800 114.554 0.053 0.000 2.881 5 T HA 0.515 4.866 4.350 0.000 0.000 0.290 5 T C -0.465 174.300 174.700 0.107 0.000 1.000 5 T CA -0.463 61.675 62.100 0.064 0.000 0.978 5 T CB 0.913 69.815 68.868 0.056 0.000 0.997 5 T HN 0.289 nan 8.240 nan 0.000 0.443 6 V N 1.472 121.472 119.914 0.143 0.000 3.074 6 V HA 1.009 5.129 4.120 0.000 0.000 0.314 6 V C -1.132 175.074 176.094 0.188 0.000 1.117 6 V CA -1.324 61.062 62.300 0.144 0.000 1.014 6 V CB 1.721 33.615 31.823 0.118 0.000 1.057 6 V HN 0.804 nan 8.190 nan 0.000 0.438 7 F N 0.411 120.417 119.950 0.094 0.000 2.588 7 F HA 0.941 5.468 4.527 0.000 0.000 0.314 7 F C -1.855 174.118 175.800 0.287 0.000 1.069 7 F CA -1.635 56.410 58.000 0.075 0.000 0.931 7 F CB 1.875 40.911 39.000 0.060 0.000 1.260 7 F HN 0.423 nan 8.300 nan 0.000 0.465 8 F N 1.511 121.673 119.950 0.353 0.000 2.507 8 F HA 0.383 4.910 4.527 0.001 0.000 0.325 8 F C -0.572 175.454 175.800 0.377 0.000 1.116 8 F CA -1.530 56.655 58.000 0.308 0.000 0.930 8 F CB 1.659 40.893 39.000 0.389 0.000 1.146 8 F HN 0.449 nan 8.300 nan 0.000 0.447 9 D N 4.008 124.728 120.400 0.534 0.000 2.347 9 D HA 0.273 4.913 4.640 0.000 0.000 0.235 9 D C -0.051 176.404 176.300 0.257 0.000 1.149 9 D CA -0.050 54.156 54.000 0.343 0.000 0.850 9 D CB 1.406 42.379 40.800 0.287 0.000 1.061 9 D HN 0.063 nan 8.370 nan 0.000 0.487 10 I N 2.024 122.730 120.570 0.227 0.000 2.353 10 I HA 0.440 4.610 4.170 0.000 0.000 0.293 10 I C 0.534 176.722 176.117 0.119 0.000 0.992 10 I CA -1.045 60.368 61.300 0.189 0.000 1.268 10 I CB 0.795 38.898 38.000 0.171 0.000 1.387 10 I HN 0.247 nan 8.210 nan 0.000 0.478 11 A N 6.398 129.274 122.820 0.094 0.000 2.380 11 A HA 0.825 5.145 4.320 0.000 0.000 0.315 11 A C -1.020 176.568 177.584 0.007 0.000 1.101 11 A CA -0.515 51.550 52.037 0.048 0.000 0.771 11 A CB 1.715 20.740 19.000 0.041 0.000 1.287 11 A HN 0.364 nan 8.150 nan 0.000 0.436 12 V N 2.422 122.308 119.914 -0.046 0.000 2.325 12 V HA 0.354 4.474 4.120 0.000 0.000 0.280 12 V C -0.683 175.330 176.094 -0.136 0.000 1.016 12 V CA -0.278 61.927 62.300 -0.158 0.000 0.818 12 V CB 0.635 32.305 31.823 -0.255 0.000 1.019 12 V HN 0.990 nan 8.190 nan 0.000 0.434 13 D N 4.452 124.782 120.400 -0.117 0.000 2.723 13 D HA -0.190 4.450 4.640 0.000 0.000 0.236 13 D C 1.386 177.659 176.300 -0.045 0.000 1.138 13 D CA 1.939 55.891 54.000 -0.079 0.000 0.676 13 D CB -1.079 39.666 40.800 -0.092 0.000 1.069 13 D HN 1.297 nan 8.370 nan 0.000 0.430 14 G N -0.591 108.192 108.800 -0.028 0.000 2.284 14 G HA2 -0.362 3.598 3.960 0.000 0.000 0.247 14 G HA3 -0.362 3.598 3.960 0.000 0.000 0.247 14 G C 0.173 175.071 174.900 -0.003 0.000 1.012 14 G CA 0.406 45.500 45.100 -0.011 0.000 0.618 14 G HN 0.491 nan 8.290 nan 0.000 0.521 15 E N 2.316 122.509 120.200 -0.013 0.000 2.257 15 E HA 0.350 4.700 4.350 0.000 0.000 0.278 15 E C -2.187 174.419 176.600 0.010 0.000 1.049 15 E CA -1.725 54.674 56.400 -0.002 0.000 0.876 15 E CB 0.956 30.650 29.700 -0.009 0.000 1.035 15 E HN 0.196 nan 8.360 nan 0.000 0.419 16 P HA -0.105 nan 4.420 nan 0.000 0.268 16 P C -0.121 177.204 177.300 0.042 0.000 1.208 16 P CA 0.091 63.214 63.100 0.039 0.000 0.777 16 P CB 0.636 32.358 31.700 0.037 0.000 0.875 17 L N 1.499 122.756 121.223 0.057 0.000 2.588 17 L HA 0.609 4.949 4.340 0.000 0.000 0.194 17 L C 0.725 177.630 176.870 0.059 0.000 1.070 17 L CA 1.699 56.577 54.840 0.064 0.000 0.852 17 L CB -0.255 41.852 42.059 0.079 0.000 1.199 17 L HN 0.644 nan 8.230 nan 0.000 0.486 18 G N -0.398 108.443 108.800 0.068 0.000 2.337 18 G HA2 0.221 4.181 3.960 0.000 0.000 0.298 18 G HA3 0.221 4.181 3.960 0.000 0.000 0.298 18 G C -1.667 173.284 174.900 0.085 0.000 1.335 18 G CA -0.638 44.496 45.100 0.057 0.000 0.875 18 G HN 0.242 nan 8.290 nan 0.000 0.579 19 R N -0.472 120.066 120.500 0.064 0.000 2.368 19 R HA 0.734 5.074 4.340 0.000 0.000 0.302 19 R C -0.625 175.699 176.300 0.039 0.000 1.002 19 R CA -0.480 55.677 56.100 0.096 0.000 0.929 19 R CB 1.525 31.846 30.300 0.035 0.000 1.073 19 R HN 0.493 nan 8.270 nan 0.000 0.464 20 V N 2.607 122.548 119.914 0.045 0.000 2.769 20 V HA 0.551 4.671 4.120 0.000 0.000 0.312 20 V C -0.453 175.440 176.094 -0.334 0.000 1.061 20 V CA -0.835 61.355 62.300 -0.182 0.000 0.931 20 V CB 1.817 33.474 31.823 -0.276 0.000 1.010 20 V HN 0.987 nan 8.190 nan 0.000 0.433 21 S N 1.940 117.325 115.700 -0.525 0.000 2.599 21 S HA 0.898 5.368 4.470 0.000 0.000 0.287 21 S C -1.372 172.773 174.600 -0.758 0.000 1.105 21 S CA -0.597 57.322 58.200 -0.468 0.000 0.899 21 S CB 1.911 65.025 63.200 -0.143 0.000 1.100 21 S HN 0.388 nan 8.310 nan 0.000 0.482 22 F N 0.675 120.541 119.950 -0.140 0.000 2.547 22 F HA 0.399 4.926 4.527 0.000 0.000 0.316 22 F C -0.052 175.618 175.800 -0.217 0.000 1.121 22 F CA -0.791 57.070 58.000 -0.232 0.000 0.911 22 F CB 2.000 40.788 39.000 -0.354 0.000 1.179 22 F HN 0.752 nan 8.300 nan 0.000 0.443 23 E N 3.712 123.855 120.200 -0.094 0.000 2.259 23 E HA 0.465 4.816 4.350 0.000 0.000 0.281 23 E C -1.155 175.145 176.600 -0.500 0.000 1.037 23 E CA -0.487 55.806 56.400 -0.178 0.000 0.854 23 E CB 1.306 30.962 29.700 -0.074 0.000 1.051 23 E HN 0.540 nan 8.360 nan 0.000 0.409 24 L N 3.692 124.710 121.223 -0.342 0.000 2.275 24 L HA 0.276 4.616 4.340 0.000 0.000 0.288 24 L C -0.475 176.239 176.870 -0.260 0.000 1.046 24 L CA -1.002 53.617 54.840 -0.368 0.000 0.805 24 L CB 0.424 42.452 42.059 -0.052 0.000 1.193 24 L HN 0.637 nan 8.230 nan 0.000 0.426 25 F N 2.275 122.242 119.950 0.027 0.000 2.659 25 F HA 0.170 4.698 4.527 0.001 0.000 0.360 25 F C 1.499 177.325 175.800 0.043 0.000 1.218 25 F CA -0.575 57.438 58.000 0.021 0.000 1.317 25 F CB -0.503 38.494 39.000 -0.006 0.000 1.697 25 F HN 0.583 nan 8.300 nan 0.000 0.637 26 A N 0.404 123.321 122.820 0.163 0.000 2.131 26 A HA -0.201 4.120 4.320 0.000 0.000 0.220 26 A C 2.147 179.792 177.584 0.102 0.000 1.158 26 A CA 1.675 53.779 52.037 0.111 0.000 0.665 26 A CB -0.488 18.558 19.000 0.076 0.000 0.795 26 A HN 0.567 nan 8.150 nan 0.000 0.460 27 D N 0.374 120.847 120.400 0.122 0.000 2.078 27 D HA -0.178 4.463 4.640 0.000 0.000 0.193 27 D C 1.345 177.685 176.300 0.067 0.000 0.990 27 D CA 1.333 55.381 54.000 0.080 0.000 0.827 27 D CB -0.483 40.355 40.800 0.065 0.000 0.975 27 D HN 0.305 nan 8.370 nan 0.000 0.451 28 K N 0.248 120.702 120.400 0.090 0.000 2.314 28 K HA 0.098 4.419 4.320 0.000 0.000 0.198 28 K C 0.841 177.481 176.600 0.067 0.000 1.045 28 K CA 0.349 56.672 56.287 0.060 0.000 0.988 28 K CB 1.140 33.661 32.500 0.036 0.000 0.783 28 K HN 0.333 nan 8.250 nan 0.000 0.484 29 V N -1.441 118.534 119.914 0.100 0.000 2.850 29 V HA 0.200 4.320 4.120 0.000 0.000 0.284 29 V C -2.355 173.785 176.094 0.076 0.000 0.940 29 V CA -1.278 61.071 62.300 0.082 0.000 1.131 29 V CB 1.446 33.337 31.823 0.113 0.000 1.024 29 V HN -0.192 nan 8.190 nan 0.000 0.513 30 P HA -0.182 nan 4.420 nan 0.000 0.215 30 P C 1.515 178.828 177.300 0.022 0.000 1.153 30 P CA 1.639 64.762 63.100 0.039 0.000 0.853 30 P CB 0.590 32.304 31.700 0.022 0.000 0.788 31 K N -0.458 119.929 120.400 -0.022 0.000 2.026 31 K HA -0.096 4.225 4.320 0.000 0.000 0.208 31 K C 2.065 178.631 176.600 -0.057 0.000 1.048 31 K CA 2.041 58.270 56.287 -0.097 0.000 0.929 31 K CB -0.443 31.894 32.500 -0.271 0.000 0.713 31 K HN 0.043 nan 8.250 nan 0.000 0.439 32 T N 0.552 115.113 114.554 0.012 0.000 2.777 32 T HA -0.072 4.278 4.350 0.000 0.000 0.266 32 T C 1.868 176.499 174.700 -0.116 0.000 1.040 32 T CA 1.144 63.261 62.100 0.029 0.000 1.141 32 T CB -0.294 68.594 68.868 0.034 0.000 0.868 32 T HN 0.372 nan 8.240 nan 0.000 0.444 33 A N 1.671 124.491 122.820 -0.000 0.000 1.908 33 A HA -0.179 4.142 4.320 0.000 0.000 0.218 33 A C 2.212 179.848 177.584 0.087 0.000 1.181 33 A CA 2.139 54.232 52.037 0.094 0.000 0.627 33 A CB -0.654 18.415 19.000 0.114 0.000 0.818 33 A HN 0.503 nan 8.150 nan 0.000 0.445 34 E N 0.399 120.629 120.200 0.049 0.000 2.150 34 E HA -0.193 4.157 4.350 0.000 0.000 0.193 34 E C 1.797 178.364 176.600 -0.055 0.000 0.985 34 E CA 1.544 57.952 56.400 0.014 0.000 0.814 34 E CB -0.383 29.331 29.700 0.023 0.000 0.752 34 E HN 0.624 nan 8.360 nan 0.000 0.466 35 N N -0.510 118.159 118.700 -0.051 0.000 2.025 35 N HA -0.206 4.534 4.740 0.000 0.000 0.194 35 N C 1.611 177.104 175.510 -0.027 0.000 1.044 35 N CA 1.717 54.693 53.050 -0.123 0.000 0.851 35 N CB -0.623 37.859 38.487 -0.008 0.000 1.036 35 N HN 0.280 nan 8.380 nan 0.000 0.422 36 F N 1.456 121.363 119.950 -0.072 0.000 2.126 36 F HA -0.078 4.449 4.527 0.000 0.000 0.299 36 F C 2.614 178.421 175.800 0.012 0.000 1.096 36 F CA 1.535 59.565 58.000 0.050 0.000 1.255 36 F CB -0.364 38.676 39.000 0.067 0.000 0.997 36 F HN 0.046 nan 8.300 nan 0.000 0.479 37 R N 0.382 120.938 120.500 0.093 0.000 2.073 37 R HA -0.162 4.179 4.340 0.000 0.000 0.234 37 R C 2.265 178.462 176.300 -0.171 0.000 1.134 37 R CA 1.506 57.596 56.100 -0.016 0.000 0.952 37 R CB -0.728 29.594 30.300 0.036 0.000 0.850 37 R HN 0.369 nan 8.270 nan 0.000 0.433 38 A N 0.756 123.454 122.820 -0.204 0.000 2.014 38 A HA -0.026 4.294 4.320 0.000 0.000 0.218 38 A C 2.161 179.505 177.584 -0.400 0.000 1.163 38 A CA 0.775 52.644 52.037 -0.280 0.000 0.652 38 A CB -0.255 18.568 19.000 -0.295 0.000 0.808 38 A HN 0.338 nan 8.150 nan 0.000 0.449 39 L N -0.727 120.210 121.223 -0.477 0.000 2.156 39 L HA -0.081 4.259 4.340 0.000 0.000 0.208 39 L C 2.669 179.110 176.870 -0.715 0.000 1.095 39 L CA 1.098 55.497 54.840 -0.734 0.000 0.770 39 L CB -0.258 41.163 42.059 -1.062 0.000 0.914 39 L HN 0.279 nan 8.230 nan 0.000 0.439 40 S N -0.634 114.767 115.700 -0.498 0.000 2.383 40 S HA -0.151 4.319 4.470 0.000 0.000 0.227 40 S C 2.103 176.560 174.600 -0.239 0.000 1.026 40 S CA 1.758 59.809 58.200 -0.247 0.000 0.981 40 S CB -0.273 62.785 63.200 -0.237 0.000 0.818 40 S HN 0.632 nan 8.310 nan 0.000 0.472 41 T N -1.420 112.987 114.554 -0.245 0.000 2.896 41 T HA 0.255 4.606 4.350 0.000 0.000 0.263 41 T C 1.686 176.257 174.700 -0.215 0.000 1.050 41 T CA 1.253 63.234 62.100 -0.198 0.000 1.140 41 T CB -0.476 68.295 68.868 -0.162 0.000 0.877 41 T HN 0.607 nan 8.240 nan 0.000 0.457 42 G N 1.903 110.524 108.800 -0.298 0.000 2.159 42 G HA2 -0.288 3.672 3.960 0.000 0.000 0.227 42 G HA3 -0.288 3.672 3.960 0.000 0.000 0.227 42 G C 0.622 175.335 174.900 -0.313 0.000 0.986 42 G CA 0.547 45.459 45.100 -0.314 0.000 0.651 42 G HN 0.784 nan 8.290 nan 0.000 0.523 43 E N 0.169 120.190 120.200 -0.298 0.000 2.472 43 E HA -0.009 4.341 4.350 0.000 0.000 0.200 43 E C 1.592 177.999 176.600 -0.322 0.000 1.046 43 E CA 0.802 57.047 56.400 -0.258 0.000 0.871 43 E CB -0.086 29.493 29.700 -0.202 0.000 0.806 43 E HN 0.320 nan 8.360 nan 0.000 0.533 44 K N 0.056 120.152 120.400 -0.507 0.000 2.374 44 K HA 0.111 4.431 4.320 0.000 0.000 0.196 44 K C 1.106 177.333 176.600 -0.622 0.000 1.023 44 K CA 0.626 56.536 56.287 -0.629 0.000 1.103 44 K CB 0.921 32.846 32.500 -0.958 0.000 0.848 44 K HN 0.351 nan 8.250 nan 0.000 0.528 45 G N 2.012 110.528 108.800 -0.473 0.000 2.159 45 G HA2 -0.273 3.687 3.960 0.000 0.000 0.256 45 G HA3 -0.273 3.687 3.960 0.000 0.000 0.256 45 G C -0.004 174.789 174.900 -0.179 0.000 0.977 45 G CA 0.593 45.539 45.100 -0.256 0.000 0.652 45 G HN 0.377 nan 8.290 nan 0.000 0.531 46 F N -2.356 117.448 119.950 -0.242 0.000 2.645 46 F HA 0.862 5.390 4.527 0.000 0.000 0.310 46 F C 0.433 175.863 175.800 -0.616 0.000 1.102 46 F CA -0.579 57.205 58.000 -0.360 0.000 0.952 46 F CB 1.278 40.126 39.000 -0.253 0.000 1.326 46 F HN 0.971 nan 8.300 nan 0.000 0.456 47 G N 0.431 108.786 108.800 -0.741 0.000 2.360 47 G HA2 0.170 4.131 3.960 0.000 0.000 0.276 47 G HA3 0.170 4.131 3.960 0.000 0.000 0.276 47 G C -1.342 173.126 174.900 -0.719 0.000 1.256 47 G CA -0.584 43.961 45.100 -0.924 0.000 0.890 47 G HN 0.579 nan 8.290 nan 0.000 0.486 48 Y N 0.603 120.696 120.300 -0.346 0.000 2.457 48 Y HA 0.253 4.803 4.550 0.000 0.000 0.292 48 Y C 1.893 177.675 175.900 -0.197 0.000 1.125 48 Y CA 0.528 58.503 58.100 -0.207 0.000 1.254 48 Y CB -0.052 38.260 38.460 -0.247 0.000 1.012 48 Y HN 0.360 nan 8.280 nan 0.000 0.555 49 K N 0.483 120.844 120.400 -0.065 0.000 2.472 49 K HA 0.218 4.538 4.320 0.000 0.000 0.280 49 K C 1.143 177.737 176.600 -0.011 0.000 1.028 49 K CA 1.064 57.321 56.287 -0.050 0.000 1.045 49 K CB -0.207 32.258 32.500 -0.058 0.000 0.902 49 K HN 0.512 nan 8.250 nan 0.000 0.478 50 G N 2.338 111.139 108.800 0.002 0.000 2.176 50 G HA2 -0.308 3.652 3.960 0.000 0.000 0.253 50 G HA3 -0.308 3.652 3.960 0.000 0.000 0.253 50 G C 0.022 174.944 174.900 0.038 0.000 0.979 50 G CA 0.391 45.501 45.100 0.017 0.000 0.641 50 G HN 0.848 nan 8.290 nan 0.000 0.530 51 S N -0.499 115.242 115.700 0.069 0.000 2.669 51 S HA 0.733 5.203 4.470 0.000 0.000 0.270 51 S C 0.745 175.373 174.600 0.047 0.000 1.225 51 S CA 0.039 58.315 58.200 0.126 0.000 0.991 51 S CB 1.929 65.270 63.200 0.235 0.000 0.987 51 S HN 1.778 nan 8.310 nan 0.000 0.552 52 C N -0.407 118.935 119.300 0.070 0.000 2.771 52 C HA 0.813 5.273 4.460 0.000 0.000 0.333 52 C C -0.560 174.443 174.990 0.021 0.000 1.267 52 C CA -1.328 57.740 59.018 0.083 0.000 1.721 52 C CB -0.341 27.466 27.740 0.112 0.000 2.222 52 C HN 0.741 nan 8.230 nan 0.000 0.485 53 F N 2.485 122.482 119.950 0.078 0.000 2.423 53 F HA 0.275 4.802 4.527 0.000 0.000 0.356 53 F C 2.030 177.853 175.800 0.038 0.000 1.170 53 F CA -0.029 57.998 58.000 0.044 0.000 1.163 53 F CB 0.106 39.135 39.000 0.048 0.000 1.318 53 F HN 0.788 nan 8.300 nan 0.000 0.569 54 H N 1.985 121.100 119.070 0.075 0.000 2.548 54 H HA 0.169 4.725 4.556 0.000 0.000 0.268 54 H C 0.333 175.707 175.328 0.077 0.000 0.975 54 H CA 0.188 56.278 56.048 0.071 0.000 1.195 54 H CB 0.289 30.073 29.762 0.037 0.000 1.397 54 H HN 0.443 nan 8.280 nan 0.000 0.572 55 R N 0.856 121.073 120.500 -0.471 0.000 2.502 55 R HA 0.505 4.845 4.340 0.000 0.000 0.298 55 R C -1.602 174.641 176.300 -0.095 0.000 1.018 55 R CA -0.442 55.500 56.100 -0.264 0.000 0.899 55 R CB 1.297 31.362 30.300 -0.392 0.000 1.181 55 R HN 0.102 nan 8.270 nan 0.000 0.444 56 I N 6.441 127.010 120.570 -0.001 0.000 2.499 56 I HA 0.412 4.582 4.170 0.000 0.000 0.288 56 I C -0.572 175.580 176.117 0.059 0.000 1.048 56 I CA -0.884 60.436 61.300 0.035 0.000 1.062 56 I CB 2.279 40.320 38.000 0.068 0.000 1.238 56 I HN 0.540 nan 8.210 nan 0.000 0.426 57 I N 7.567 128.186 120.570 0.082 0.000 2.448 57 I HA 0.296 4.467 4.170 0.000 0.000 0.281 57 I C -2.440 173.768 176.117 0.152 0.000 1.027 57 I CA -2.005 59.388 61.300 0.155 0.000 1.111 57 I CB 2.031 40.220 38.000 0.315 0.000 1.236 57 I HN 0.184 nan 8.210 nan 0.000 0.452 58 P HA 0.046 nan 4.420 nan 0.000 0.260 58 P C 0.950 178.318 177.300 0.112 0.000 1.185 58 P CA 0.887 64.031 63.100 0.073 0.000 0.763 58 P CB 0.510 32.229 31.700 0.031 0.000 0.776 59 G N 1.851 110.727 108.800 0.127 0.000 2.195 59 G HA2 -0.315 3.645 3.960 0.000 0.000 0.224 59 G HA3 -0.315 3.645 3.960 0.000 0.000 0.224 59 G C 0.149 175.217 174.900 0.280 0.000 0.990 59 G CA 0.188 45.381 45.100 0.155 0.000 0.639 59 G HN 0.515 nan 8.290 nan 0.000 0.514 60 F N 0.520 120.514 119.950 0.075 0.000 1.965 60 F HA 0.726 5.253 4.527 0.000 0.000 0.237 60 F C 0.253 176.095 175.800 0.069 0.000 1.132 60 F CA 1.625 59.681 58.000 0.093 0.000 1.272 60 F CB 0.305 39.355 39.000 0.084 0.000 1.657 60 F HN 0.565 nan 8.300 nan 0.000 0.525 61 M N -0.110 119.348 119.600 -0.237 0.000 2.956 61 M HA 0.493 4.973 4.480 0.000 0.000 0.272 61 M C -2.051 174.166 176.300 -0.138 0.000 1.132 61 M CA -1.096 54.035 55.300 -0.283 0.000 0.805 61 M CB 1.662 33.884 32.600 -0.629 0.000 1.639 61 M HN -0.045 nan 8.290 nan 0.000 0.520 62 C N 1.624 120.930 119.300 0.010 0.000 2.322 62 C HA 0.825 5.286 4.460 0.000 0.000 0.324 62 C C -0.713 174.438 174.990 0.269 0.000 1.284 62 C CA -0.311 58.774 59.018 0.111 0.000 1.606 62 C CB 0.989 28.760 27.740 0.052 0.000 2.251 62 C HN 0.849 nan 8.230 nan 0.000 0.502 63 Q N 2.433 122.335 119.800 0.169 0.000 2.340 63 Q HA 0.686 5.026 4.340 0.000 0.000 0.268 63 Q C -0.300 175.549 176.000 -0.253 0.000 1.031 63 Q CA -0.122 55.667 55.803 -0.023 0.000 0.804 63 Q CB 1.867 30.528 28.738 -0.128 0.000 1.286 63 Q HN 0.943 nan 8.270 nan 0.000 0.448 64 G N 0.325 108.618 108.800 -0.845 0.000 3.021 64 G HA2 0.619 4.579 3.960 0.000 0.000 0.290 64 G HA3 0.619 4.579 3.960 0.000 0.000 0.290 64 G C 0.196 174.466 174.900 -1.049 0.000 1.291 64 G CA -0.325 44.187 45.100 -0.979 0.000 0.834 64 G HN 1.235 nan 8.290 nan 0.000 0.564 65 G N -0.679 107.783 108.800 -0.564 0.000 2.157 65 G HA2 -0.189 3.771 3.960 0.000 0.000 0.239 65 G HA3 -0.189 3.771 3.960 0.000 0.000 0.239 65 G C 0.120 175.130 174.900 0.182 0.000 0.982 65 G CA 0.706 45.832 45.100 0.044 0.000 0.650 65 G HN 0.988 nan 8.290 nan 0.000 0.527 66 D N 0.895 121.256 120.400 -0.065 0.000 2.522 66 D HA 0.425 5.065 4.640 0.000 0.000 0.218 66 D C 1.489 177.645 176.300 -0.240 0.000 1.149 66 D CA -1.080 52.764 54.000 -0.260 0.000 0.981 66 D CB -0.808 39.740 40.800 -0.420 0.000 1.041 66 D HN 0.352 nan 8.370 nan 0.000 0.518 67 F N 0.942 120.872 119.950 -0.033 0.000 2.802 67 F HA 0.108 4.635 4.527 0.000 0.000 0.300 67 F C 1.672 177.333 175.800 -0.232 0.000 1.168 67 F CA 0.569 58.564 58.000 -0.009 0.000 1.433 67 F CB -0.637 38.428 39.000 0.109 0.000 1.115 67 F HN 0.178 nan 8.300 nan 0.000 0.582 68 T N -2.623 111.544 114.554 -0.646 0.000 3.038 68 T HA 0.261 4.611 4.350 0.000 0.000 0.244 68 T C 1.687 176.042 174.700 -0.575 0.000 1.016 68 T CA 0.072 61.873 62.100 -0.499 0.000 1.098 68 T CB -0.073 68.524 68.868 -0.452 0.000 0.954 68 T HN 0.352 nan 8.240 nan 0.000 0.469 69 R N -0.424 119.692 120.500 -0.640 0.000 2.531 69 R HA 0.250 4.590 4.340 0.000 0.000 0.316 69 R C -0.218 175.856 176.300 -0.375 0.000 0.955 69 R CA -0.176 55.666 56.100 -0.430 0.000 1.120 69 R CB 0.323 30.470 30.300 -0.254 0.000 1.361 69 R HN 0.382 nan 8.270 nan 0.000 0.534 70 H N 0.664 119.629 119.070 -0.174 0.000 2.776 70 H HA -0.146 4.410 4.556 0.000 0.000 0.300 70 H C -0.356 174.827 175.328 -0.242 0.000 1.161 70 H CA 1.335 57.280 56.048 -0.172 0.000 1.147 70 H CB -1.773 27.954 29.762 -0.060 0.000 1.366 70 H HN 0.516 nan 8.280 nan 0.000 0.397 71 N N -2.250 116.222 118.700 -0.379 0.000 2.036 71 N HA 0.218 4.958 4.740 0.000 0.000 0.224 71 N C 1.255 176.559 175.510 -0.344 0.000 1.381 71 N CA 0.711 53.594 53.050 -0.277 0.000 0.746 71 N CB 0.341 38.801 38.487 -0.044 0.000 1.213 71 N HN 0.392 nan 8.380 nan 0.000 0.524 72 G N 0.062 108.448 108.800 -0.689 0.000 2.195 72 G HA2 -0.320 3.641 3.960 0.000 0.000 0.224 72 G HA3 -0.320 3.641 3.960 0.000 0.000 0.224 72 G C 0.835 175.660 174.900 -0.124 0.000 0.990 72 G CA 0.762 45.744 45.100 -0.196 0.000 0.639 72 G HN 0.867 nan 8.290 nan 0.000 0.514 73 T N -1.709 112.746 114.554 -0.166 0.000 3.069 73 T HA 0.593 4.943 4.350 0.000 0.000 0.252 73 T C 1.313 175.923 174.700 -0.149 0.000 1.053 73 T CA 1.123 63.153 62.100 -0.116 0.000 0.964 73 T CB 0.929 69.744 68.868 -0.088 0.000 1.005 73 T HN 1.474 nan 8.240 nan 0.000 0.532 74 G N -0.230 108.438 108.800 -0.220 0.000 3.253 74 G HA2 0.669 4.629 3.960 0.000 0.000 0.175 74 G HA3 0.669 4.629 3.960 0.000 0.000 0.175 74 G C 0.148 174.864 174.900 -0.307 0.000 1.098 74 G CA -0.360 44.589 45.100 -0.252 0.000 0.790 74 G HN 1.130 nan 8.290 nan 0.000 0.648 75 G N -0.976 107.538 108.800 -0.476 0.000 2.662 75 G HA2 0.455 4.415 3.960 0.000 0.000 0.686 75 G HA3 0.455 4.415 3.960 0.000 0.000 0.686 75 G C -0.655 174.012 174.900 -0.390 0.000 1.271 75 G CA 0.142 44.842 45.100 -0.667 0.000 0.816 75 G HN 1.410 nan 8.290 nan 0.000 0.608 76 K N -1.203 119.014 120.400 -0.304 0.000 2.551 76 K HA 0.810 5.130 4.320 0.000 0.000 0.269 76 K C 0.266 176.977 176.600 0.185 0.000 0.949 76 K CA -0.318 55.944 56.287 -0.041 0.000 0.849 76 K CB 1.707 34.135 32.500 -0.121 0.000 1.411 76 K HN 1.519 nan 8.250 nan 0.000 0.432 77 S N 0.659 116.502 115.700 0.238 0.000 2.661 77 S HA 0.221 4.691 4.470 0.000 0.000 0.265 77 S C 1.364 176.075 174.600 0.185 0.000 1.225 77 S CA -0.598 57.789 58.200 0.312 0.000 0.986 77 S CB 0.040 63.571 63.200 0.551 0.000 1.008 77 S HN 0.795 nan 8.310 nan 0.000 0.565 78 I N -2.458 118.068 120.570 -0.073 0.000 3.291 78 I HA 0.207 4.377 4.170 0.000 0.000 0.279 78 I C -0.069 175.878 176.117 -0.284 0.000 1.294 78 I CA 0.274 61.444 61.300 -0.218 0.000 1.428 78 I CB -0.530 37.150 38.000 -0.533 0.000 1.070 78 I HN 0.520 nan 8.210 nan 0.000 0.478 79 Y N 2.362 122.673 120.300 0.019 0.000 2.839 79 Y HA 0.628 5.179 4.550 0.000 0.000 0.361 79 Y C 1.386 177.312 175.900 0.043 0.000 1.008 79 Y CA -0.055 58.038 58.100 -0.011 0.000 1.534 79 Y CB 0.202 38.599 38.460 -0.105 0.000 1.395 79 Y HN 0.335 nan 8.280 nan 0.000 0.534 80 G N 0.224 109.113 108.800 0.149 0.000 4.731 80 G HA2 -0.289 3.672 3.960 0.000 0.000 0.266 80 G HA3 -0.289 3.672 3.960 0.000 0.000 0.266 80 G C 0.743 175.693 174.900 0.083 0.000 1.635 80 G CA 0.671 45.835 45.100 0.107 0.000 1.229 80 G HN 0.398 nan 8.290 nan 0.000 0.663 81 E N -1.412 118.857 120.200 0.116 0.000 3.575 81 E HA 0.263 4.613 4.350 0.000 0.000 0.263 81 E C -0.157 176.521 176.600 0.130 0.000 1.230 81 E CA -0.084 56.364 56.400 0.081 0.000 1.875 81 E CB 0.763 30.483 29.700 0.034 0.000 1.961 81 E HN 0.217 nan 8.360 nan 0.000 0.904 82 K N 0.895 121.383 120.400 0.147 0.000 2.375 82 K HA 0.451 4.771 4.320 0.000 0.000 0.249 82 K C -1.024 175.716 176.600 0.234 0.000 0.942 82 K CA -0.624 55.748 56.287 0.142 0.000 0.806 82 K CB 1.976 34.500 32.500 0.040 0.000 1.227 82 K HN 0.052 nan 8.250 nan 0.000 0.430 83 F N -0.615 119.368 119.950 0.054 0.000 2.579 83 F HA 0.502 5.029 4.527 0.000 0.000 0.324 83 F C 0.560 176.345 175.800 -0.025 0.000 1.058 83 F CA -1.242 56.756 58.000 -0.003 0.000 0.944 83 F CB 0.604 39.571 39.000 -0.056 0.000 1.245 83 F HN 0.356 nan 8.300 nan 0.000 0.477 84 E N 0.312 120.572 120.200 0.100 0.000 2.425 84 E HA 0.027 4.377 4.350 0.000 0.000 0.258 84 E C -1.059 175.502 176.600 -0.066 0.000 1.151 84 E CA -0.236 56.163 56.400 -0.001 0.000 0.958 84 E CB 0.191 29.903 29.700 0.020 0.000 0.968 84 E HN 0.602 nan 8.360 nan 0.000 0.451 85 D N 1.730 122.068 120.400 -0.103 0.000 2.339 85 D HA 0.004 4.644 4.640 0.000 0.000 0.256 85 D C 0.858 177.028 176.300 -0.216 0.000 1.214 85 D CA 0.035 53.903 54.000 -0.219 0.000 0.877 85 D CB 1.074 41.725 40.800 -0.249 0.000 1.111 85 D HN 0.609 nan 8.370 nan 0.000 0.478 86 E N 2.818 122.916 120.200 -0.170 0.000 2.023 86 E HA -0.236 4.115 4.350 0.000 0.000 0.196 86 E C 0.057 176.557 176.600 -0.168 0.000 1.003 86 E CA 1.338 57.673 56.400 -0.109 0.000 0.809 86 E CB 0.302 29.979 29.700 -0.039 0.000 0.755 86 E HN 0.657 nan 8.360 nan 0.000 0.449 87 N N -3.144 115.382 118.700 -0.290 0.000 3.116 87 N HA 0.124 4.864 4.740 0.000 0.000 0.244 87 N C -1.309 173.895 175.510 -0.510 0.000 1.485 87 N CA -0.655 52.223 53.050 -0.287 0.000 0.884 87 N CB 0.037 38.477 38.487 -0.078 0.000 1.415 87 N HN -0.052 nan 8.380 nan 0.000 0.524 88 F N 0.042 120.018 119.950 0.044 0.000 2.855 88 F HA 0.521 5.048 4.527 0.000 0.000 0.317 88 F C 1.218 177.034 175.800 0.027 0.000 1.169 88 F CA -0.682 57.346 58.000 0.046 0.000 1.299 88 F CB -0.297 38.736 39.000 0.054 0.000 0.962 88 F HN 0.406 nan 8.300 nan 0.000 0.506 89 I N -0.075 120.556 120.570 0.101 0.000 2.118 89 I HA -0.247 3.923 4.170 0.000 0.000 0.241 89 I C 1.065 177.204 176.117 0.037 0.000 1.070 89 I CA 1.253 62.590 61.300 0.062 0.000 1.327 89 I CB -0.238 37.775 38.000 0.021 0.000 1.034 89 I HN -0.001 nan 8.210 nan 0.000 0.405 90 L N 1.906 123.139 121.223 0.017 0.000 2.371 90 L HA 0.229 4.569 4.340 0.000 0.000 0.272 90 L C 0.049 176.890 176.870 -0.047 0.000 1.124 90 L CA -0.281 54.538 54.840 -0.035 0.000 0.816 90 L CB 0.455 42.486 42.059 -0.047 0.000 1.129 90 L HN 0.085 nan 8.230 nan 0.000 0.448 91 K N 0.737 121.089 120.400 -0.080 0.000 2.258 91 K HA 0.365 4.685 4.320 0.000 0.000 0.236 91 K C -0.647 175.840 176.600 -0.188 0.000 1.008 91 K CA -0.930 55.305 56.287 -0.087 0.000 0.869 91 K CB 1.002 33.512 32.500 0.016 0.000 1.171 91 K HN 0.407 nan 8.250 nan 0.000 0.447 92 H N 0.763 119.852 119.070 0.031 0.000 2.923 92 H HA 0.059 4.615 4.556 0.000 0.000 0.251 92 H C 0.745 176.072 175.328 -0.002 0.000 1.741 92 H CA 0.063 56.115 56.048 0.005 0.000 1.387 92 H CB -0.315 29.429 29.762 -0.029 0.000 1.740 92 H HN 0.569 nan 8.280 nan 0.000 0.544 93 T N -1.430 113.154 114.554 0.050 0.000 3.100 93 T HA 0.346 4.696 4.350 0.000 0.000 0.253 93 T C 1.146 175.877 174.700 0.053 0.000 1.118 93 T CA 0.264 62.390 62.100 0.043 0.000 1.058 93 T CB 0.491 69.366 68.868 0.011 0.000 0.953 93 T HN 0.606 nan 8.240 nan 0.000 0.515 94 G N 1.067 109.904 108.800 0.063 0.000 2.333 94 G HA2 0.423 4.383 3.960 0.000 0.000 0.288 94 G HA3 0.423 4.383 3.960 0.000 0.000 0.288 94 G C -3.330 171.610 174.900 0.067 0.000 1.286 94 G CA -1.110 44.029 45.100 0.066 0.000 0.865 94 G HN 0.045 nan 8.290 nan 0.000 0.506 95 P HA 0.396 nan 4.420 nan 0.000 0.269 95 P C 0.978 178.307 177.300 0.048 0.000 1.209 95 P CA 1.887 65.023 63.100 0.060 0.000 0.776 95 P CB 1.001 32.732 31.700 0.051 0.000 0.876 96 G N 1.692 110.524 108.800 0.052 0.000 2.179 96 G HA2 -0.222 3.739 3.960 0.000 0.000 0.260 96 G HA3 -0.222 3.739 3.960 0.000 0.000 0.260 96 G C 0.307 175.223 174.900 0.027 0.000 0.977 96 G CA -0.469 44.660 45.100 0.049 0.000 0.641 96 G HN 0.455 nan 8.290 nan 0.000 0.533 97 I N 0.591 121.168 120.570 0.012 0.000 2.692 97 I HA 0.346 4.517 4.170 0.000 0.000 0.284 97 I C 0.546 176.551 176.117 -0.186 0.000 1.159 97 I CA -0.179 61.088 61.300 -0.056 0.000 1.423 97 I CB 1.169 39.158 38.000 -0.019 0.000 1.380 97 I HN 0.218 nan 8.210 nan 0.000 0.580 98 L N 6.239 127.212 121.223 -0.416 0.000 2.356 98 L HA 0.512 4.852 4.340 0.000 0.000 0.277 98 L C -0.389 175.912 176.870 -0.948 0.000 0.996 98 L CA 0.360 54.757 54.840 -0.738 0.000 0.822 98 L CB 1.645 43.075 42.059 -1.049 0.000 1.256 98 L HN 0.596 nan 8.230 nan 0.000 0.413 99 S N 4.336 119.525 115.700 -0.852 0.000 2.627 99 S HA 0.719 5.189 4.470 0.000 0.000 0.283 99 S C -0.887 173.637 174.600 -0.125 0.000 1.127 99 S CA -0.809 57.097 58.200 -0.491 0.000 0.863 99 S CB 1.282 64.132 63.200 -0.584 0.000 1.121 99 S HN 0.594 nan 8.310 nan 0.000 0.479 100 M N 2.896 122.677 119.600 0.302 0.000 2.146 100 M HA 0.411 4.891 4.480 0.000 0.000 0.357 100 M C 0.362 176.953 176.300 0.485 0.000 1.261 100 M CA -0.396 55.126 55.300 0.370 0.000 1.106 100 M CB 0.386 33.116 32.600 0.217 0.000 1.612 100 M HN 0.764 nan 8.290 nan 0.000 0.470 101 A N 4.776 127.874 122.820 0.463 0.000 2.371 101 A HA 0.615 4.936 4.320 0.000 0.000 0.257 101 A C 0.092 177.883 177.584 0.344 0.000 1.089 101 A CA -0.366 51.934 52.037 0.439 0.000 0.794 101 A CB 0.177 19.355 19.000 0.296 0.000 1.029 101 A HN 0.952 nan 8.150 nan 0.000 0.488 102 N N -1.412 117.501 118.700 0.355 0.000 2.934 102 N HA 0.579 5.319 4.740 0.000 0.000 0.253 102 N C -0.782 174.826 175.510 0.163 0.000 1.466 102 N CA -0.100 53.070 53.050 0.200 0.000 0.858 102 N CB 1.308 39.887 38.487 0.152 0.000 1.459 102 N HN 0.645 nan 8.380 nan 0.000 0.532 103 A N -0.698 122.174 122.820 0.087 0.000 2.965 103 A HA 0.788 5.108 4.320 0.000 0.000 0.304 103 A C 0.679 178.288 177.584 0.041 0.000 1.214 103 A CA 0.179 52.255 52.037 0.066 0.000 0.977 103 A CB -1.424 17.601 19.000 0.041 0.000 1.127 103 A HN 1.606 nan 8.150 nan 0.000 0.572 104 G N -0.241 108.579 108.800 0.034 0.000 2.423 104 G HA2 0.149 4.109 3.960 0.000 0.000 0.684 104 G HA3 0.149 4.109 3.960 0.000 0.000 0.684 104 G C -3.464 171.441 174.900 0.008 0.000 1.309 104 G CA -0.956 44.150 45.100 0.010 0.000 0.950 104 G HN 0.085 nan 8.290 nan 0.000 0.587 105 P HA 0.170 nan 4.420 nan 0.000 0.264 105 P C 0.265 177.580 177.300 0.025 0.000 1.183 105 P CA 0.747 63.876 63.100 0.049 0.000 0.763 105 P CB 0.147 31.883 31.700 0.060 0.000 0.807 106 N N -0.082 118.623 118.700 0.009 0.000 2.776 106 N HA -0.127 4.613 4.740 0.000 0.000 0.249 106 N C -0.062 175.417 175.510 -0.053 0.000 1.111 106 N CA 1.522 54.554 53.050 -0.030 0.000 0.711 106 N CB -2.239 36.250 38.487 0.004 0.000 1.065 106 N HN 0.588 nan 8.380 nan 0.000 0.556 107 T N -3.778 110.734 114.554 -0.069 0.000 3.331 107 T HA 0.156 4.507 4.350 0.000 0.000 0.282 107 T C 0.172 174.802 174.700 -0.117 0.000 1.010 107 T CA -0.601 61.460 62.100 -0.064 0.000 0.928 107 T CB 0.297 69.156 68.868 -0.014 0.000 1.154 107 T HN 0.042 nan 8.240 nan 0.000 0.516 108 N N 1.475 119.994 118.700 -0.302 0.000 2.454 108 N HA 0.363 5.103 4.740 0.000 0.000 0.260 108 N C 0.748 176.081 175.510 -0.295 0.000 1.218 108 N CA 0.600 53.376 53.050 -0.456 0.000 0.904 108 N CB 1.572 39.345 38.487 -1.190 0.000 1.065 108 N HN 0.604 nan 8.380 nan 0.000 0.462 109 G N 0.402 109.197 108.800 -0.009 0.000 2.825 109 G HA2 0.036 3.996 3.960 0.000 0.000 0.191 109 G HA3 0.036 3.996 3.960 0.000 0.000 0.191 109 G C 0.476 175.547 174.900 0.284 0.000 1.708 109 G CA 0.025 45.217 45.100 0.153 0.000 0.813 109 G HN 0.525 nan 8.290 nan 0.000 0.799 110 S N -0.589 115.261 115.700 0.249 0.000 2.666 110 S HA 0.331 4.802 4.470 0.000 0.000 0.239 110 S C 0.506 175.448 174.600 0.570 0.000 1.031 110 S CA -0.178 58.301 58.200 0.465 0.000 1.015 110 S CB 0.380 63.898 63.200 0.531 0.000 0.981 110 S HN 0.380 nan 8.310 nan 0.000 0.547 111 Q N 1.038 121.032 119.800 0.322 0.000 2.259 111 Q HA 0.636 4.976 4.340 0.000 0.000 0.246 111 Q C -0.919 175.282 176.000 0.335 0.000 0.920 111 Q CA -0.513 55.415 55.803 0.209 0.000 0.895 111 Q CB 1.029 29.825 28.738 0.097 0.000 1.220 111 Q HN 0.635 nan 8.270 nan 0.000 0.439 112 F N -0.573 119.518 119.950 0.235 0.000 2.711 112 F HA 0.764 5.291 4.527 0.000 0.000 0.313 112 F C -1.463 174.465 175.800 0.213 0.000 1.141 112 F CA -1.571 56.557 58.000 0.213 0.000 0.941 112 F CB 1.062 40.210 39.000 0.247 0.000 1.349 112 F HN 0.441 nan 8.300 nan 0.000 0.464 113 F N -0.139 119.962 119.950 0.251 0.000 2.613 113 F HA 0.868 5.395 4.527 0.000 0.000 0.314 113 F C -1.785 174.119 175.800 0.174 0.000 1.075 113 F CA -1.833 56.240 58.000 0.121 0.000 0.945 113 F CB 1.577 40.509 39.000 -0.115 0.000 1.310 113 F HN 0.454 nan 8.300 nan 0.000 0.467 114 I N 2.397 123.165 120.570 0.330 0.000 2.362 114 I HA 0.346 4.516 4.170 0.000 0.000 0.289 114 I C -0.660 175.569 176.117 0.187 0.000 0.994 114 I CA -0.658 60.755 61.300 0.188 0.000 1.158 114 I CB 1.437 39.608 38.000 0.286 0.000 1.315 114 I HN 0.715 nan 8.210 nan 0.000 0.451 115 C N 3.653 123.045 119.300 0.153 0.000 2.653 115 C HA 0.192 4.652 4.460 0.000 0.000 0.421 115 C C 1.688 176.732 174.990 0.089 0.000 1.334 115 C CA -0.270 58.827 59.018 0.132 0.000 1.885 115 C CB -0.122 27.710 27.740 0.153 0.000 2.645 115 C HN 0.867 nan 8.230 nan 0.000 0.601 116 T N -1.080 113.521 114.554 0.078 0.000 3.215 116 T HA 0.575 4.925 4.350 0.000 0.000 0.271 116 T C -0.034 174.727 174.700 0.101 0.000 1.012 116 T CA 0.351 62.498 62.100 0.078 0.000 0.899 116 T CB -0.028 68.880 68.868 0.066 0.000 1.089 116 T HN 1.230 nan 8.240 nan 0.000 0.552 117 A N 1.062 123.954 122.820 0.120 0.000 2.490 117 A HA 0.541 4.861 4.320 0.000 0.000 0.292 117 A C -1.523 176.141 177.584 0.133 0.000 1.047 117 A CA -1.329 50.791 52.037 0.139 0.000 0.632 117 A CB 0.587 19.702 19.000 0.191 0.000 1.323 117 A HN 0.244 nan 8.150 nan 0.000 0.448 118 K N 1.201 121.683 120.400 0.137 0.000 2.416 118 K HA 0.372 4.692 4.320 0.000 0.000 0.283 118 K C -0.001 176.624 176.600 0.043 0.000 1.037 118 K CA 0.858 57.212 56.287 0.110 0.000 0.995 118 K CB 0.157 32.739 32.500 0.137 0.000 0.938 118 K HN 0.757 nan 8.250 nan 0.000 0.475 119 T N -0.533 113.909 114.554 -0.186 0.000 3.584 119 T HA 0.175 4.525 4.350 0.000 0.000 0.259 119 T C 0.386 174.575 174.700 -0.852 0.000 1.009 119 T CA -0.693 60.836 62.100 -0.951 0.000 1.103 119 T CB 0.097 68.501 68.868 -0.773 0.000 1.099 119 T HN 0.402 nan 8.240 nan 0.000 0.539 120 E N 1.049 121.086 120.200 -0.272 0.000 2.187 120 E HA -0.180 4.171 4.350 0.000 0.000 0.199 120 E C 1.143 177.756 176.600 0.022 0.000 1.004 120 E CA 2.120 58.523 56.400 0.005 0.000 0.813 120 E CB -0.599 29.197 29.700 0.160 0.000 0.736 120 E HN 1.004 nan 8.360 nan 0.000 0.468 121 W N 0.028 121.366 121.300 0.063 0.000 2.825 121 W HA 0.102 4.762 4.660 0.000 0.000 0.243 121 W C 0.873 177.419 176.519 0.046 0.000 1.293 121 W CA 0.193 57.560 57.345 0.036 0.000 1.403 121 W CB -0.355 29.107 29.460 0.003 0.000 1.134 121 W HN -0.054 nan 8.180 nan 0.000 0.666 122 L N 0.868 121.884 121.223 -0.345 0.000 2.585 122 L HA 0.126 4.466 4.340 0.000 0.000 0.226 122 L C 0.313 177.247 176.870 0.106 0.000 1.113 122 L CA -0.165 54.569 54.840 -0.176 0.000 0.876 122 L CB -0.664 41.053 42.059 -0.571 0.000 1.072 122 L HN -0.238 nan 8.230 nan 0.000 0.468 123 D N 1.451 121.963 120.400 0.186 0.000 2.493 123 D HA 0.240 4.881 4.640 0.000 0.000 0.240 123 D C 1.268 177.593 176.300 0.042 0.000 1.142 123 D CA 1.388 55.544 54.000 0.260 0.000 0.872 123 D CB 1.135 42.039 40.800 0.174 0.000 1.173 123 D HN 0.285 nan 8.370 nan 0.000 0.467 124 G N 2.235 110.998 108.800 -0.062 0.000 2.175 124 G HA2 -0.331 3.630 3.960 0.000 0.000 0.244 124 G HA3 -0.331 3.630 3.960 0.000 0.000 0.244 124 G C 1.017 175.300 174.900 -1.028 0.000 0.982 124 G CA 0.356 45.009 45.100 -0.745 0.000 0.641 124 G HN 0.523 nan 8.290 nan 0.000 0.527 125 K N -0.764 119.456 120.400 -0.301 0.000 2.436 125 K HA 0.208 4.528 4.320 0.000 0.000 0.198 125 K C 0.243 176.771 176.600 -0.120 0.000 1.174 125 K CA 0.011 56.164 56.287 -0.223 0.000 0.951 125 K CB 0.616 32.988 32.500 -0.213 0.000 1.040 125 K HN 0.485 nan 8.250 nan 0.000 0.536 126 H N 0.359 119.722 119.070 0.489 0.000 2.637 126 H HA 0.267 4.823 4.556 0.000 0.000 0.363 126 H C -0.874 174.776 175.328 0.537 0.000 1.131 126 H CA -0.755 55.608 56.048 0.524 0.000 1.183 126 H CB 2.296 32.404 29.762 0.577 0.000 1.637 126 H HN -0.247 nan 8.280 nan 0.000 0.531 127 V N 3.764 123.923 119.914 0.408 0.000 2.408 127 V HA 0.040 4.160 4.120 0.000 0.000 0.267 127 V C 0.454 176.697 176.094 0.248 0.000 1.047 127 V CA -0.511 61.899 62.300 0.183 0.000 0.937 127 V CB 1.101 32.913 31.823 -0.019 0.000 0.999 127 V HN 0.420 nan 8.190 nan 0.000 0.472 128 V N 7.346 127.331 119.914 0.118 0.000 2.455 128 V HA 0.242 4.362 4.120 0.000 0.000 0.273 128 V C 0.488 176.664 176.094 0.136 0.000 1.045 128 V CA 0.238 62.524 62.300 -0.023 0.000 0.976 128 V CB 0.660 32.372 31.823 -0.185 0.000 0.993 128 V HN 0.939 nan 8.190 nan 0.000 0.475 129 F N 2.302 122.205 119.950 -0.078 0.000 2.915 129 F HA 0.802 5.329 4.527 0.000 0.000 0.347 129 F C 0.461 176.070 175.800 -0.319 0.000 1.104 129 F CA -0.029 57.930 58.000 -0.068 0.000 1.126 129 F CB 0.145 39.081 39.000 -0.107 0.000 1.145 129 F HN 0.536 nan 8.300 nan 0.000 0.541 130 G N 0.662 108.933 108.800 -0.881 0.000 2.550 130 G HA2 0.509 4.470 3.960 0.000 0.000 0.293 130 G HA3 0.509 4.470 3.960 0.000 0.000 0.293 130 G C -2.302 172.134 174.900 -0.773 0.000 1.402 130 G CA -1.031 43.279 45.100 -1.317 0.000 0.784 130 G HN 0.273 nan 8.290 nan 0.000 0.482 131 K N -0.208 119.834 120.400 -0.596 0.000 2.523 131 K HA 0.593 4.913 4.320 0.000 0.000 0.257 131 K C -0.581 176.008 176.600 -0.017 0.000 0.932 131 K CA -0.669 55.544 56.287 -0.123 0.000 0.812 131 K CB 2.702 35.314 32.500 0.186 0.000 1.326 131 K HN 0.425 nan 8.250 nan 0.000 0.433 132 V N 4.249 124.197 119.914 0.058 0.000 2.788 132 V HA -0.062 4.058 4.120 0.000 0.000 0.307 132 V C 1.226 177.260 176.094 -0.100 0.000 1.069 132 V CA 0.907 63.161 62.300 -0.076 0.000 1.173 132 V CB 1.202 32.960 31.823 -0.108 0.000 0.925 132 V HN 0.900 nan 8.190 nan 0.000 0.492 133 K N 2.634 122.930 120.400 -0.174 0.000 2.325 133 K HA 0.268 4.588 4.320 0.000 0.000 0.203 133 K C 0.348 176.889 176.600 -0.098 0.000 1.128 133 K CA 0.243 56.470 56.287 -0.100 0.000 0.931 133 K CB 0.553 32.999 32.500 -0.090 0.000 1.125 133 K HN 0.816 nan 8.250 nan 0.000 0.487 134 E N -1.093 119.019 120.200 -0.147 0.000 2.367 134 E HA 0.322 4.672 4.350 0.000 0.000 0.273 134 E C -0.818 175.694 176.600 -0.148 0.000 0.903 134 E CA -0.328 56.003 56.400 -0.116 0.000 0.764 134 E CB 1.965 31.611 29.700 -0.089 0.000 1.252 134 E HN 0.358 nan 8.360 nan 0.000 0.446 135 G N 1.573 110.314 108.800 -0.098 0.000 2.160 135 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 135 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 135 G C 0.626 175.474 174.900 -0.087 0.000 1.022 135 G CA 0.570 45.617 45.100 -0.088 0.000 0.741 135 G HN 0.447 nan 8.290 nan 0.000 0.508 136 M N 1.708 121.263 119.600 -0.075 0.000 2.346 136 M HA -0.038 4.442 4.480 0.000 0.000 0.263 136 M C 2.389 178.675 176.300 -0.024 0.000 1.064 136 M CA 2.151 57.424 55.300 -0.046 0.000 1.083 136 M CB -0.522 32.059 32.600 -0.032 0.000 1.399 136 M HN 0.617 nan 8.290 nan 0.000 0.435 137 N N 0.231 118.918 118.700 -0.022 0.000 2.309 137 N HA -0.164 4.577 4.740 0.000 0.000 0.182 137 N C 1.447 176.956 175.510 -0.003 0.000 1.018 137 N CA 1.435 54.478 53.050 -0.011 0.000 0.876 137 N CB -0.675 37.807 38.487 -0.009 0.000 0.972 137 N HN 0.347 nan 8.380 nan 0.000 0.434 138 I N 1.118 121.686 120.570 -0.003 0.000 2.202 138 I HA -0.140 4.031 4.170 0.000 0.000 0.242 138 I C 2.427 178.548 176.117 0.006 0.000 1.091 138 I CA 0.586 61.894 61.300 0.014 0.000 1.368 138 I CB -1.106 36.907 38.000 0.021 0.000 1.058 138 I HN -0.027 nan 8.210 nan 0.000 0.410 139 V N 0.917 120.827 119.914 -0.006 0.000 2.270 139 V HA -0.242 3.878 4.120 0.000 0.000 0.245 139 V C 2.481 178.567 176.094 -0.013 0.000 1.043 139 V CA 1.649 63.942 62.300 -0.012 0.000 1.014 139 V CB -0.741 31.093 31.823 0.017 0.000 0.645 139 V HN 0.344 nan 8.190 nan 0.000 0.447 140 E N 0.301 120.496 120.200 -0.008 0.000 2.114 140 E HA -0.284 4.066 4.350 0.000 0.000 0.199 140 E C 2.274 178.854 176.600 -0.034 0.000 1.008 140 E CA 1.675 58.066 56.400 -0.015 0.000 0.810 140 E CB -0.422 29.271 29.700 -0.011 0.000 0.739 140 E HN 0.607 nan 8.360 nan 0.000 0.456 141 A N 0.573 123.381 122.820 -0.020 0.000 1.902 141 A HA -0.215 4.105 4.320 0.000 0.000 0.217 141 A C 2.144 179.720 177.584 -0.013 0.000 1.181 141 A CA 1.598 53.623 52.037 -0.020 0.000 0.623 141 A CB -0.474 18.551 19.000 0.042 0.000 0.818 141 A HN 0.176 nan 8.150 nan 0.000 0.443 142 M N -0.146 119.475 119.600 0.034 0.000 2.202 142 M HA -0.206 4.274 4.480 0.000 0.000 0.262 142 M C 2.004 178.334 176.300 0.050 0.000 1.063 142 M CA 1.923 57.281 55.300 0.097 0.000 1.097 142 M CB -0.515 32.051 32.600 -0.056 0.000 1.382 142 M HN 0.730 nan 8.290 nan 0.000 0.413 143 E N -0.003 120.176 120.200 -0.035 0.000 2.338 143 E HA -0.144 4.206 4.350 0.000 0.000 0.197 143 E C 1.696 178.238 176.600 -0.098 0.000 1.007 143 E CA 0.546 56.924 56.400 -0.036 0.000 0.849 143 E CB -0.244 29.448 29.700 -0.013 0.000 0.774 143 E HN 0.395 nan 8.360 nan 0.000 0.506 144 R N 0.214 120.559 120.500 -0.259 0.000 2.193 144 R HA -0.060 4.280 4.340 0.000 0.000 0.229 144 R C 0.990 177.017 176.300 -0.456 0.000 1.110 144 R CA 0.802 56.653 56.100 -0.414 0.000 0.988 144 R CB -0.405 29.491 30.300 -0.672 0.000 0.871 144 R HN 0.330 nan 8.270 nan 0.000 0.458 145 F N -0.038 119.917 119.950 0.008 0.000 2.765 145 F HA 0.284 4.811 4.527 0.000 0.000 0.302 145 F C 1.722 177.534 175.800 0.020 0.000 1.111 145 F CA -0.233 57.775 58.000 0.014 0.000 1.359 145 F CB -0.235 38.773 39.000 0.014 0.000 1.097 145 F HN -0.058 nan 8.300 nan 0.000 0.577 146 G N -0.360 108.508 108.800 0.114 0.000 2.583 146 G HA2 0.592 4.552 3.960 0.000 0.000 0.280 146 G HA3 0.592 4.552 3.960 0.000 0.000 0.280 146 G C -0.533 174.404 174.900 0.063 0.000 1.376 146 G CA 0.040 45.193 45.100 0.089 0.000 1.043 146 G HN 0.217 nan 8.290 nan 0.000 0.538 147 S N -2.715 113.020 115.700 0.059 0.000 2.661 147 S HA 0.406 4.876 4.470 0.000 0.000 0.268 147 S C 0.808 175.437 174.600 0.049 0.000 1.162 147 S CA -0.781 57.447 58.200 0.047 0.000 0.817 147 S CB 1.525 64.751 63.200 0.044 0.000 1.141 147 S HN 0.359 nan 8.310 nan 0.000 0.477 148 R N 2.092 122.612 120.500 0.034 0.000 2.112 148 R HA -0.143 4.197 4.340 0.000 0.000 0.242 148 R C 1.957 178.276 176.300 0.033 0.000 1.137 148 R CA 2.411 58.526 56.100 0.026 0.000 0.944 148 R CB -1.536 28.768 30.300 0.007 0.000 0.857 148 R HN 0.913 nan 8.270 nan 0.000 0.435 149 N N -0.763 117.956 118.700 0.032 0.000 2.446 149 N HA -0.044 4.696 4.740 0.000 0.000 0.179 149 N C 1.175 176.713 175.510 0.048 0.000 1.054 149 N CA 1.542 54.612 53.050 0.035 0.000 0.905 149 N CB 0.182 38.686 38.487 0.028 0.000 0.973 149 N HN 0.339 nan 8.380 nan 0.000 0.448 150 G N 0.025 108.857 108.800 0.053 0.000 2.253 150 G HA2 -0.276 3.684 3.960 0.000 0.000 0.209 150 G HA3 -0.276 3.684 3.960 0.000 0.000 0.209 150 G C -0.090 174.835 174.900 0.042 0.000 0.997 150 G CA 0.088 45.216 45.100 0.047 0.000 0.640 150 G HN 0.623 nan 8.290 nan 0.000 0.496 151 K N 2.302 122.732 120.400 0.051 0.000 2.489 151 K HA 0.419 4.739 4.320 0.000 0.000 0.278 151 K C 0.927 177.571 176.600 0.074 0.000 1.000 151 K CA 0.738 57.062 56.287 0.062 0.000 1.012 151 K CB 0.208 32.743 32.500 0.058 0.000 0.903 151 K HN 0.362 nan 8.250 nan 0.000 0.485 152 T N 0.482 115.088 114.554 0.086 0.000 2.909 152 T HA 0.105 4.455 4.350 0.000 0.000 0.286 152 T C 1.217 175.978 174.700 0.103 0.000 1.002 152 T CA -0.395 61.771 62.100 0.111 0.000 1.074 152 T CB 1.628 70.566 68.868 0.117 0.000 0.984 152 T HN 0.621 nan 8.240 nan 0.000 0.495 153 S N 0.855 116.642 115.700 0.145 0.000 2.446 153 S HA 0.167 4.637 4.470 0.000 0.000 0.225 153 S C 0.602 175.246 174.600 0.074 0.000 1.016 153 S CA 0.116 58.395 58.200 0.132 0.000 0.943 153 S CB -0.206 63.113 63.200 0.198 0.000 0.786 153 S HN 0.705 nan 8.310 nan 0.000 0.508 154 K N 0.346 120.757 120.400 0.018 0.000 2.480 154 K HA 0.414 4.734 4.320 0.000 0.000 0.258 154 K C -1.461 175.074 176.600 -0.108 0.000 0.990 154 K CA -0.798 55.410 56.287 -0.133 0.000 0.857 154 K CB 1.967 34.221 32.500 -0.411 0.000 1.384 154 K HN -0.042 nan 8.250 nan 0.000 0.446 155 K N 2.745 123.083 120.400 -0.102 0.000 2.292 155 K HA 0.201 4.521 4.320 0.000 0.000 0.290 155 K C -0.508 176.065 176.600 -0.045 0.000 1.083 155 K CA -0.327 55.935 56.287 -0.042 0.000 0.918 155 K CB 0.287 32.768 32.500 -0.032 0.000 1.089 155 K HN 0.317 nan 8.250 nan 0.000 0.473 156 I N 5.132 125.719 120.570 0.029 0.000 2.291 156 I HA 0.109 4.279 4.170 0.000 0.000 0.290 156 I C 0.563 176.796 176.117 0.192 0.000 1.050 156 I CA -0.315 61.035 61.300 0.083 0.000 1.245 156 I CB 0.248 38.324 38.000 0.127 0.000 1.405 156 I HN 0.603 nan 8.210 nan 0.000 0.478 157 T N 3.713 118.354 114.554 0.145 0.000 2.930 157 T HA 0.699 5.050 4.350 0.000 0.000 0.290 157 T C -0.029 174.764 174.700 0.155 0.000 1.052 157 T CA -0.773 61.413 62.100 0.144 0.000 1.017 157 T CB 2.214 71.119 68.868 0.061 0.000 1.137 157 T HN 0.291 nan 8.240 nan 0.000 0.511 158 I N 2.463 123.081 120.570 0.079 0.000 2.241 158 I HA 0.310 4.480 4.170 0.000 0.000 0.294 158 I C 1.764 177.892 176.117 0.019 0.000 1.145 158 I CA -0.832 60.465 61.300 -0.004 0.000 1.261 158 I CB 0.262 38.076 38.000 -0.310 0.000 1.475 158 I HN 0.952 nan 8.210 nan 0.000 0.533 159 A N 4.032 126.895 122.820 0.073 0.000 1.948 159 A HA -0.176 4.144 4.320 0.000 0.000 0.220 159 A C 0.777 178.408 177.584 0.079 0.000 1.177 159 A CA 1.711 53.791 52.037 0.072 0.000 0.636 159 A CB -0.165 18.888 19.000 0.088 0.000 0.815 159 A HN 0.681 nan 8.150 nan 0.000 0.449 160 D N -4.139 116.332 120.400 0.119 0.000 2.648 160 D HA 0.515 5.155 4.640 0.000 0.000 0.244 160 D C -1.236 175.138 176.300 0.125 0.000 1.244 160 D CA 0.273 54.355 54.000 0.137 0.000 0.772 160 D CB 1.664 42.603 40.800 0.232 0.000 1.379 160 D HN 0.565 nan 8.370 nan 0.000 0.428 161 C N 0.139 119.389 119.300 -0.084 0.000 3.312 161 C HA 1.119 5.579 4.460 0.000 0.000 0.332 161 C C 0.075 174.587 174.990 -0.796 0.000 1.340 161 C CA -0.191 58.541 59.018 -0.478 0.000 1.265 161 C CB 1.133 28.878 27.740 0.008 0.000 1.563 161 C HN 0.875 nan 8.230 nan 0.000 0.471 162 G N -0.076 108.014 108.800 -1.184 0.000 2.320 162 G HA2 0.499 4.459 3.960 0.000 0.000 0.296 162 G HA3 0.499 4.459 3.960 0.000 0.000 0.296 162 G C -2.396 172.343 174.900 -0.268 0.000 1.306 162 G CA -0.527 44.264 45.100 -0.516 0.000 0.836 162 G HN 1.061 nan 8.290 nan 0.000 0.517 163 Q N 0.095 119.904 119.800 0.016 0.000 2.303 163 Q HA 0.527 4.867 4.340 0.000 0.000 0.257 163 Q C 0.711 176.840 176.000 0.215 0.000 0.941 163 Q CA -0.638 55.221 55.803 0.094 0.000 0.931 163 Q CB 1.223 29.983 28.738 0.037 0.000 1.215 163 Q HN 0.482 nan 8.270 nan 0.000 0.437 164 L N 2.460 123.839 121.223 0.260 0.000 2.007 164 L HA -0.026 4.314 4.340 0.000 0.000 0.205 164 L C 0.981 177.909 176.870 0.097 0.000 1.073 164 L CA 1.187 56.140 54.840 0.189 0.000 0.744 164 L CB -0.068 42.086 42.059 0.157 0.000 0.898 164 L HN 0.736 nan 8.230 nan 0.000 0.435 165 E N 0.000 120.248 120.200 0.080 0.000 2.725 165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 165 E CA 0.000 56.430 56.400 0.051 0.000 0.976 165 E CB 0.000 29.722 29.700 0.036 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440