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 1vp0_1_M DATA FIRST_RESID 4 DATA SEQUENCE HDLKPTPGSR KDRKRVGRGP GGTDKTAGRG HKGQKSRSGA GKGAFFEGGR DATA SEQUENCE SRLIARLPKR GFNNVGTTYE VVKLSQLQDL EDTTFDRDTL EAYRLVRRKN DATA SEQUENCE RPVKLLASGE ISRAVTVHVD AASAAAIKAV EAAGGRVVLP E 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.328 175.328 -0.000 0.000 0.993 4 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 4 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 5 D N -0.172 120.289 120.400 0.102 0.000 3.077 5 D HA -0.193 4.447 4.640 0.000 0.000 0.217 5 D C 0.584 176.903 176.300 0.031 0.000 1.162 5 D CA 1.346 55.380 54.000 0.056 0.000 0.943 5 D CB -0.505 40.331 40.800 0.060 0.000 1.122 5 D HN 0.468 nan 8.370 nan 0.000 0.413 6 L N -0.770 120.465 121.223 0.020 0.000 1.937 6 L HA -0.053 4.287 4.340 0.000 0.000 0.213 6 L C 1.223 178.094 176.870 0.003 0.000 1.077 6 L CA 1.384 56.230 54.840 0.010 0.000 0.758 6 L CB -0.203 41.857 42.059 0.002 0.000 0.888 6 L HN -0.038 nan 8.230 nan 0.000 0.433 7 K N -0.227 120.169 120.400 -0.005 0.000 3.122 7 K HA 0.264 4.584 4.320 0.000 0.000 0.193 7 K C -2.144 174.452 176.600 -0.007 0.000 1.141 7 K CA -0.671 55.612 56.287 -0.005 0.000 0.975 7 K CB 0.421 32.916 32.500 -0.007 0.000 1.173 7 K HN 0.268 nan 8.250 nan 0.000 0.546 8 P HA 0.497 nan 4.420 nan 0.000 0.326 8 P C -0.135 177.165 177.300 0.000 0.000 1.109 8 P CA -0.241 62.856 63.100 -0.005 0.000 0.720 8 P CB 1.318 33.014 31.700 -0.008 0.000 1.682 9 T N -4.265 110.290 114.554 0.002 0.000 3.523 9 T HA 0.184 4.534 4.350 0.000 0.000 0.288 9 T C -1.824 172.879 174.700 0.006 0.000 0.849 9 T CA -0.143 61.959 62.100 0.004 0.000 0.961 9 T CB -1.718 67.151 68.868 0.002 0.000 1.179 9 T HN 0.532 nan 8.240 nan 0.000 0.598 10 P HA 0.855 nan 4.420 nan 0.000 0.341 10 P C 0.259 177.565 177.300 0.009 0.000 1.255 10 P CA -0.064 63.039 63.100 0.006 0.000 0.790 10 P CB 1.211 32.913 31.700 0.004 0.000 1.437 11 G N -2.108 106.698 108.800 0.010 0.000 3.894 11 G HA2 0.265 4.225 3.960 0.000 0.000 0.179 11 G HA3 0.265 4.225 3.960 0.000 0.000 0.179 11 G C -0.589 174.319 174.900 0.013 0.000 1.083 11 G CA 0.072 45.181 45.100 0.015 0.000 0.841 11 G HN 0.541 nan 8.290 nan 0.000 0.598 12 S N 0.484 116.190 115.700 0.009 0.000 2.616 12 S HA 0.404 4.874 4.470 0.000 0.000 0.276 12 S C -0.187 174.416 174.600 0.005 0.000 1.159 12 S CA -0.885 57.320 58.200 0.008 0.000 1.000 12 S CB 1.706 64.911 63.200 0.009 0.000 1.117 12 S HN 0.403 nan 8.310 nan 0.000 0.464 13 R N 1.878 122.380 120.500 0.004 0.000 2.817 13 R HA 0.195 4.535 4.340 0.000 0.000 0.264 13 R C 0.970 177.271 176.300 0.002 0.000 1.009 13 R CA 0.275 56.377 56.100 0.003 0.000 1.133 13 R CB 0.169 30.470 30.300 0.002 0.000 1.013 13 R HN 0.823 nan 8.270 nan 0.000 0.453 14 K N -0.522 119.879 120.400 0.002 0.000 1.169 14 K HA -0.111 4.209 4.320 0.000 0.000 0.081 14 K C 0.449 177.050 176.600 0.001 0.000 2.328 14 K CA 0.411 56.699 56.287 0.002 0.000 0.961 14 K CB -0.521 31.980 32.500 0.002 0.000 2.569 14 K HN 0.588 nan 8.250 nan 0.000 0.316 15 D N 1.568 121.969 120.400 0.001 0.000 2.378 15 D HA -0.082 4.558 4.640 0.000 0.000 0.222 15 D C -0.296 176.005 176.300 0.000 0.000 0.980 15 D CA 0.379 54.380 54.000 0.001 0.000 0.907 15 D CB 0.292 41.092 40.800 0.001 0.000 0.899 15 D HN 0.152 nan 8.370 nan 0.000 0.527 16 R N 1.838 122.338 120.500 0.000 0.000 2.507 16 R HA -0.051 4.289 4.340 0.000 0.000 0.341 16 R C 1.015 177.315 176.300 -0.000 0.000 0.960 16 R CA 0.160 56.260 56.100 0.000 0.000 1.032 16 R CB 0.701 31.001 30.300 0.000 0.000 0.933 16 R HN 0.193 nan 8.270 nan 0.000 0.418 17 K N 3.162 123.562 120.400 -0.000 0.000 1.993 17 K HA -0.022 4.298 4.320 0.000 0.000 0.222 17 K C 0.705 177.304 176.600 -0.000 0.000 1.021 17 K CA 1.220 57.507 56.287 -0.000 0.000 1.023 17 K CB 0.281 32.781 32.500 -0.000 0.000 0.799 17 K HN 0.564 nan 8.250 nan 0.000 0.444 18 R N -3.286 117.214 120.500 -0.000 0.000 3.340 18 R HA 0.176 4.516 4.340 0.000 0.000 0.264 18 R C -1.107 175.193 176.300 -0.001 0.000 0.954 18 R CA 0.111 56.210 56.100 -0.001 0.000 0.808 18 R CB 0.441 30.740 30.300 -0.001 0.000 1.619 18 R HN 0.184 nan 8.270 nan 0.000 0.428 19 V N -2.030 117.884 119.914 -0.001 0.000 3.372 19 V HA 0.687 4.807 4.120 0.000 0.000 0.304 19 V C -0.034 176.060 176.094 -0.001 0.000 1.530 19 V CA 0.647 62.947 62.300 -0.001 0.000 1.080 19 V CB 0.721 32.544 31.823 -0.001 0.000 0.929 19 V HN 0.776 nan 8.190 nan 0.000 0.455 20 G N -0.034 108.765 108.800 -0.001 0.000 2.634 20 G HA2 0.732 4.692 3.960 0.000 0.000 0.309 20 G HA3 0.732 4.692 3.960 0.000 0.000 0.309 20 G C -1.511 173.388 174.900 -0.001 0.000 1.299 20 G CA -0.772 44.328 45.100 -0.001 0.000 0.798 20 G HN 0.259 nan 8.290 nan 0.000 0.490 21 R N -2.832 117.668 120.500 -0.001 0.000 3.121 21 R HA 0.812 5.152 4.340 0.000 0.000 0.242 21 R C 0.732 177.031 176.300 -0.001 0.000 1.402 21 R CA 0.433 56.532 56.100 -0.001 0.000 1.042 21 R CB 1.365 31.665 30.300 -0.001 0.000 1.410 21 R HN 1.085 nan 8.270 nan 0.000 0.494 22 G N -0.573 108.226 108.800 -0.001 0.000 3.990 22 G HA2 0.154 4.114 3.960 0.000 0.000 0.204 22 G HA3 0.154 4.114 3.960 0.000 0.000 0.204 22 G C -1.738 173.161 174.900 -0.002 0.000 1.420 22 G CA -0.050 45.049 45.100 -0.002 0.000 0.942 22 G HN 0.531 nan 8.290 nan 0.000 0.606 23 P HA 0.646 nan 4.420 nan 0.000 0.289 23 P C 0.342 177.640 177.300 -0.002 0.000 1.299 23 P CA 0.652 63.751 63.100 -0.002 0.000 0.766 23 P CB 1.291 32.990 31.700 -0.002 0.000 1.226 24 G N -1.667 107.132 108.800 -0.002 0.000 3.392 24 G HA2 0.463 4.423 3.960 0.000 0.000 0.185 24 G HA3 0.463 4.423 3.960 0.000 0.000 0.185 24 G C 0.501 175.401 174.900 -0.001 0.000 1.206 24 G CA 0.184 45.283 45.100 -0.002 0.000 0.776 24 G HN 0.619 nan 8.290 nan 0.000 0.697 25 G N -1.447 107.352 108.800 -0.001 0.000 2.748 25 G HA2 0.416 4.376 3.960 0.000 0.000 0.204 25 G HA3 0.416 4.376 3.960 0.000 0.000 0.204 25 G C 0.445 175.344 174.900 -0.002 0.000 1.095 25 G CA 1.310 46.410 45.100 -0.001 0.000 0.775 25 G HN 1.316 nan 8.290 nan 0.000 0.531 26 T N 0.239 114.791 114.554 -0.003 0.000 0.541 26 T HA -0.028 4.322 4.350 0.000 0.000 0.774 26 T C -0.965 173.733 174.700 -0.004 0.000 0.992 26 T CA 0.946 63.044 62.100 -0.004 0.000 4.077 26 T CB -0.646 68.219 68.868 -0.005 0.000 2.303 26 T HN 0.857 nan 8.240 nan 0.000 0.398 27 D N -1.082 119.315 120.400 -0.006 0.000 2.622 27 D HA 0.667 5.307 4.640 0.000 0.000 0.255 27 D C -0.092 176.203 176.300 -0.008 0.000 1.246 27 D CA -1.020 52.976 54.000 -0.007 0.000 0.795 27 D CB 1.444 42.241 40.800 -0.005 0.000 1.369 27 D HN 0.546 nan 8.370 nan 0.000 0.425 28 K N -0.714 119.681 120.400 -0.010 0.000 2.438 28 K HA 0.274 4.594 4.320 0.000 0.000 0.206 28 K C -0.992 175.602 176.600 -0.010 0.000 1.081 28 K CA 0.203 56.484 56.287 -0.010 0.000 1.053 28 K CB 0.217 32.709 32.500 -0.013 0.000 0.908 28 K HN 0.649 nan 8.250 nan 0.000 0.556 29 T N 1.048 115.596 114.554 -0.009 0.000 0.549 29 T HA 0.037 4.387 4.350 0.000 0.000 0.773 29 T C -0.318 174.376 174.700 -0.010 0.000 0.992 29 T CA 0.448 62.544 62.100 -0.007 0.000 4.072 29 T CB -1.496 67.369 68.868 -0.005 0.000 2.300 29 T HN 1.153 nan 8.240 nan 0.000 0.397 30 A N 0.815 123.629 122.820 -0.009 0.000 2.026 30 A HA 0.323 4.643 4.320 0.000 0.000 0.259 30 A C 0.913 178.481 177.584 -0.027 0.000 1.374 30 A CA 1.315 53.344 52.037 -0.013 0.000 0.717 30 A CB -1.308 17.686 19.000 -0.010 0.000 1.187 30 A HN 2.509 nan 8.150 nan 0.000 0.296 31 G N -0.627 108.151 108.800 -0.037 0.000 3.022 31 G HA2 0.750 4.710 3.960 0.000 0.000 0.284 31 G HA3 0.750 4.710 3.960 0.000 0.000 0.284 31 G C 0.382 175.209 174.900 -0.121 0.000 1.375 31 G CA 0.222 45.285 45.100 -0.062 0.000 0.902 31 G HN 1.612 nan 8.290 nan 0.000 0.538 32 R N -1.336 119.074 120.500 -0.151 0.000 4.018 32 R HA -0.273 4.067 4.340 0.000 0.000 0.353 32 R C 1.518 177.409 176.300 -0.681 0.000 1.214 32 R CA 1.739 57.671 56.100 -0.279 0.000 1.059 32 R CB -1.312 28.884 30.300 -0.173 0.000 1.512 32 R HN 2.431 nan 8.270 nan 0.000 0.566 33 G N -1.632 106.889 108.800 -0.465 0.000 2.162 33 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 33 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 33 G C 0.010 174.685 174.900 -0.375 0.000 0.976 33 G CA 0.858 45.694 45.100 -0.439 0.000 0.655 33 G HN 0.677 nan 8.290 nan 0.000 0.533 34 H N -1.472 117.598 119.070 0.001 0.000 3.476 34 H HA 0.721 5.277 4.556 0.000 0.000 0.317 34 H C 0.426 175.755 175.328 0.002 0.000 1.674 34 H CA -0.396 55.653 56.048 0.001 0.000 1.247 34 H CB 0.139 29.902 29.762 0.001 0.000 1.740 34 H HN 0.147 nan 8.280 nan 0.000 0.667 35 K N -0.505 119.995 120.400 0.167 0.000 7.314 35 K HA -0.136 4.184 4.320 0.000 0.000 0.694 35 K C 0.964 177.593 176.600 0.049 0.000 2.568 35 K CA 0.773 57.109 56.287 0.082 0.000 1.889 35 K CB -0.876 31.663 32.500 0.065 0.000 2.060 35 K HN 0.967 nan 8.250 nan 0.000 0.284 36 G N 1.836 110.658 108.800 0.036 0.000 2.404 36 G HA2 -0.112 3.848 3.960 0.000 0.000 0.214 36 G HA3 -0.112 3.848 3.960 0.000 0.000 0.214 36 G C 0.056 174.969 174.900 0.021 0.000 1.189 36 G CA 1.119 46.234 45.100 0.026 0.000 0.789 36 G HN 0.831 nan 8.290 nan 0.000 0.533 37 Q N -0.684 119.128 119.800 0.020 0.000 3.158 37 Q HA -0.214 4.126 4.340 0.000 0.000 0.037 37 Q C 0.350 176.357 176.000 0.012 0.000 1.668 37 Q CA 1.219 57.031 55.803 0.015 0.000 0.277 37 Q CB -1.043 27.703 28.738 0.014 0.000 0.584 37 Q HN 0.781 nan 8.270 nan 0.000 0.322 38 K N 1.128 121.533 120.400 0.009 0.000 1.662 38 K HA -0.242 4.078 4.320 0.000 0.000 0.637 38 K C -1.258 175.349 176.600 0.012 0.000 1.779 38 K CA 1.095 57.386 56.287 0.008 0.000 1.097 38 K CB -1.109 31.394 32.500 0.005 0.000 1.876 38 K HN 0.928 nan 8.250 nan 0.000 0.629 39 S N 0.082 115.790 115.700 0.014 0.000 2.474 39 S HA 0.357 4.827 4.470 0.000 0.000 0.321 39 S C 0.700 175.313 174.600 0.022 0.000 1.080 39 S CA -0.469 57.742 58.200 0.018 0.000 1.106 39 S CB 0.979 64.191 63.200 0.022 0.000 0.984 39 S HN 0.467 nan 8.310 nan 0.000 0.464 40 R N 2.369 122.882 120.500 0.021 0.000 2.159 40 R HA -0.019 4.321 4.340 0.000 0.000 0.237 40 R C 0.558 176.875 176.300 0.029 0.000 1.131 40 R CA 0.804 56.918 56.100 0.023 0.000 0.982 40 R CB -0.216 30.096 30.300 0.019 0.000 0.868 40 R HN 0.467 nan 8.270 nan 0.000 0.453 41 S N 0.656 116.375 115.700 0.032 0.000 2.671 41 S HA 0.161 4.631 4.470 0.000 0.000 0.331 41 S C 1.185 175.819 174.600 0.057 0.000 1.182 41 S CA 0.455 58.678 58.200 0.039 0.000 1.276 41 S CB 0.388 63.609 63.200 0.036 0.000 1.360 41 S HN 0.644 nan 8.310 nan 0.000 0.563 42 G N 3.137 111.974 108.800 0.061 0.000 3.163 42 G HA2 -0.362 3.598 3.960 0.000 0.000 0.227 42 G HA3 -0.362 3.598 3.960 0.000 0.000 0.227 42 G C 0.559 175.516 174.900 0.095 0.000 1.300 42 G CA 0.212 45.367 45.100 0.092 0.000 0.867 42 G HN 1.173 nan 8.290 nan 0.000 0.533 43 A N -0.175 122.691 122.820 0.078 0.000 2.433 43 A HA 0.575 4.895 4.320 0.000 0.000 0.250 43 A C 2.504 180.105 177.584 0.027 0.000 1.113 43 A CA 2.522 54.584 52.037 0.043 0.000 0.794 43 A CB -0.564 18.450 19.000 0.024 0.000 1.067 43 A HN 2.670 nan 8.150 nan 0.000 0.510 44 G N -0.260 108.544 108.800 0.006 0.000 4.236 44 G HA2 -0.361 3.599 3.960 0.000 0.000 0.222 44 G HA3 -0.361 3.599 3.960 0.000 0.000 0.222 44 G C 0.449 175.357 174.900 0.013 0.000 1.354 44 G CA 1.158 46.261 45.100 0.005 0.000 0.966 44 G HN 1.617 nan 8.290 nan 0.000 0.624 45 K N 1.399 121.816 120.400 0.028 0.000 2.234 45 K HA 0.590 4.910 4.320 0.000 0.000 0.282 45 K C 1.418 178.055 176.600 0.061 0.000 1.039 45 K CA 0.279 56.588 56.287 0.038 0.000 0.928 45 K CB 1.534 34.055 32.500 0.036 0.000 1.039 45 K HN 1.795 nan 8.250 nan 0.000 0.470 46 G N 3.103 111.945 108.800 0.070 0.000 3.024 46 G HA2 -0.422 3.538 3.960 0.000 0.000 0.339 46 G HA3 -0.422 3.538 3.960 0.000 0.000 0.339 46 G C 0.978 175.966 174.900 0.147 0.000 1.200 46 G CA 1.952 47.121 45.100 0.115 0.000 0.968 46 G HN 1.804 nan 8.290 nan 0.000 0.593 47 A N -2.915 120.021 122.820 0.193 0.000 1.260 47 A HA -0.024 4.296 4.320 0.000 0.000 0.276 47 A C 2.502 180.339 177.584 0.421 0.000 1.132 47 A CA 3.969 56.155 52.037 0.249 0.000 1.094 47 A CB -1.450 17.539 19.000 -0.019 0.000 1.471 47 A HN 2.944 nan 8.150 nan 0.000 0.723 48 F N -3.232 116.746 119.950 0.046 0.000 2.563 48 F HA -0.321 4.206 4.527 -0.000 0.000 0.667 48 F C 0.360 176.201 175.800 0.068 0.000 0.490 48 F CA 3.173 61.213 58.000 0.067 0.000 0.776 48 F CB -1.589 37.481 39.000 0.117 0.000 1.646 48 F HN 1.569 nan 8.300 nan 0.000 0.262 49 F N 2.497 122.561 119.950 0.191 0.000 2.406 49 F HA 0.599 5.126 4.527 -0.000 0.000 0.327 49 F C 0.680 176.480 175.800 -0.000 0.000 1.153 49 F CA -1.096 56.954 58.000 0.084 0.000 1.218 49 F CB -0.045 39.022 39.000 0.111 0.000 1.215 49 F HN 0.023 nan 8.300 nan 0.000 0.570 50 E N 0.564 120.596 120.200 -0.279 0.000 2.461 50 E HA 0.278 4.628 4.350 0.000 0.000 0.263 50 E C 0.675 176.916 176.600 -0.597 0.000 1.143 50 E CA 0.947 57.132 56.400 -0.357 0.000 0.994 50 E CB 0.206 29.822 29.700 -0.141 0.000 0.973 50 E HN 0.899 nan 8.360 nan 0.000 0.457 51 G N 0.428 109.011 108.800 -0.362 0.000 3.741 51 G HA2 0.463 4.423 3.960 0.000 0.000 0.263 51 G HA3 0.463 4.423 3.960 0.000 0.000 0.263 51 G C 0.193 175.011 174.900 -0.137 0.000 1.175 51 G CA 0.268 45.194 45.100 -0.288 0.000 1.642 51 G HN 0.457 nan 8.290 nan 0.000 0.644 52 G N -0.143 108.604 108.800 -0.088 0.000 3.003 52 G HA2 0.439 4.399 3.960 0.000 0.000 0.243 52 G HA3 0.439 4.399 3.960 0.000 0.000 0.243 52 G C 0.516 175.464 174.900 0.081 0.000 1.176 52 G CA -0.493 44.607 45.100 -0.001 0.000 0.812 52 G HN 0.250 nan 8.290 nan 0.000 0.584 53 R N -0.052 120.493 120.500 0.074 0.000 2.150 53 R HA 0.373 4.713 4.340 0.000 0.000 0.197 53 R C 1.579 177.962 176.300 0.138 0.000 1.084 53 R CA 2.211 58.367 56.100 0.093 0.000 0.998 53 R CB -0.692 29.640 30.300 0.054 0.000 0.737 53 R HN 0.878 nan 8.270 nan 0.000 0.503 54 S N -2.415 113.344 115.700 0.098 0.000 4.006 54 S HA 0.351 4.821 4.470 0.000 0.000 0.292 54 S C -0.698 173.943 174.600 0.067 0.000 1.069 54 S CA -0.870 57.391 58.200 0.102 0.000 1.237 54 S CB 0.490 63.727 63.200 0.062 0.000 1.706 54 S HN 0.319 nan 8.310 nan 0.000 0.569 55 R N 0.665 121.193 120.500 0.046 0.000 3.863 55 R HA 0.534 4.874 4.340 0.000 0.000 0.304 55 R C -0.777 175.533 176.300 0.017 0.000 1.485 55 R CA -0.108 56.011 56.100 0.031 0.000 1.355 55 R CB -0.236 30.081 30.300 0.027 0.000 1.457 55 R HN 0.407 nan 8.270 nan 0.000 0.669 56 L N 0.145 121.378 121.223 0.017 0.000 2.332 56 L HA 0.417 4.757 4.340 0.000 0.000 0.269 56 L C 0.856 177.730 176.870 0.005 0.000 1.016 56 L CA -0.516 54.329 54.840 0.010 0.000 0.809 56 L CB 1.134 43.200 42.059 0.011 0.000 1.280 56 L HN 0.367 nan 8.230 nan 0.000 0.447 57 I N 0.657 121.227 120.570 0.001 0.000 5.935 57 I HA -0.362 3.808 4.170 0.000 0.000 0.128 57 I C 0.901 177.014 176.117 -0.006 0.000 1.817 57 I CA 0.684 61.983 61.300 -0.002 0.000 2.060 57 I CB -1.713 36.286 38.000 -0.000 0.000 3.409 57 I HN 0.691 nan 8.210 nan 0.000 0.176 58 A N -0.400 122.416 122.820 -0.007 0.000 2.013 58 A HA 0.320 4.640 4.320 0.000 0.000 0.204 58 A C 1.288 178.862 177.584 -0.018 0.000 1.262 58 A CA 0.261 52.291 52.037 -0.012 0.000 0.800 58 A CB 0.205 19.201 19.000 -0.007 0.000 0.909 58 A HN 0.271 nan 8.150 nan 0.000 0.472 59 R N -1.985 118.507 120.500 -0.013 0.000 2.649 59 R HA 0.529 4.869 4.340 0.000 0.000 0.270 59 R C 0.353 176.644 176.300 -0.015 0.000 1.105 59 R CA 0.220 56.310 56.100 -0.015 0.000 1.193 59 R CB 0.285 30.580 30.300 -0.009 0.000 1.120 59 R HN 0.290 nan 8.270 nan 0.000 0.561 60 L N -2.995 118.218 121.223 -0.016 0.000 2.051 60 L HA -0.178 4.162 4.340 0.000 0.000 0.491 60 L C -1.860 174.999 176.870 -0.018 0.000 0.713 60 L CA 1.134 55.965 54.840 -0.014 0.000 3.279 60 L CB -2.420 39.633 42.059 -0.011 0.000 0.624 60 L HN 0.649 nan 8.230 nan 0.000 0.785 61 P HA 0.247 nan 4.420 nan 0.000 0.271 61 P C 0.315 177.592 177.300 -0.038 0.000 1.218 61 P CA -0.039 63.043 63.100 -0.030 0.000 0.780 61 P CB 0.685 32.363 31.700 -0.036 0.000 0.901 62 K N 1.625 122.005 120.400 -0.035 0.000 2.525 62 K HA 0.043 4.363 4.320 0.000 0.000 0.192 62 K C -0.123 176.437 176.600 -0.068 0.000 1.029 62 K CA 0.141 56.406 56.287 -0.036 0.000 1.029 62 K CB -0.269 32.221 32.500 -0.018 0.000 0.814 62 K HN 0.295 nan 8.250 nan 0.000 0.503 63 R N -1.890 118.555 120.500 -0.093 0.000 1.168 63 R HA -0.136 4.204 4.340 0.000 0.000 0.418 63 R C -0.597 175.601 176.300 -0.171 0.000 1.353 63 R CA 0.831 56.834 56.100 -0.163 0.000 1.272 63 R CB -0.838 29.310 30.300 -0.254 0.000 3.598 63 R HN 0.383 nan 8.270 nan 0.000 0.493 64 G N 3.534 112.240 108.800 -0.157 0.000 2.533 64 G HA2 0.555 4.515 3.960 0.000 0.000 0.310 64 G HA3 0.555 4.515 3.960 0.000 0.000 0.310 64 G C -0.202 174.648 174.900 -0.084 0.000 1.266 64 G CA -0.654 44.399 45.100 -0.078 0.000 0.967 64 G HN 0.313 nan 8.290 nan 0.000 0.493 65 F N 1.499 121.449 119.950 -0.000 0.000 1.996 65 F HA 0.162 4.689 4.527 0.000 0.000 0.241 65 F C 1.188 176.987 175.800 -0.002 0.000 1.049 65 F CA 0.684 58.684 58.000 -0.001 0.000 1.222 65 F CB 0.090 39.090 39.000 -0.000 0.000 1.834 65 F HN 0.603 nan 8.300 nan 0.000 0.508 66 N N 0.882 119.757 118.700 0.292 0.000 2.471 66 N HA -0.208 4.532 4.740 0.000 0.000 0.286 66 N C -0.689 174.876 175.510 0.091 0.000 1.327 66 N CA 0.742 53.873 53.050 0.135 0.000 0.657 66 N CB -1.405 37.140 38.487 0.096 0.000 0.901 66 N HN 0.631 nan 8.380 nan 0.000 0.531 67 N N -1.831 116.918 118.700 0.082 0.000 2.036 67 N HA 0.049 4.789 4.740 0.000 0.000 0.228 67 N C -0.387 175.134 175.510 0.020 0.000 1.368 67 N CA -0.115 52.959 53.050 0.040 0.000 0.846 67 N CB 0.461 38.971 38.487 0.039 0.000 1.145 67 N HN 0.183 nan 8.380 nan 0.000 0.502 68 V N 1.298 121.229 119.914 0.029 0.000 3.178 68 V HA 0.161 4.281 4.120 0.000 0.000 0.306 68 V C 2.247 178.342 176.094 0.001 0.000 1.107 68 V CA 0.758 63.067 62.300 0.015 0.000 1.195 68 V CB 0.501 32.333 31.823 0.016 0.000 0.993 68 V HN 0.381 nan 8.190 nan 0.000 0.493 69 G N 1.339 110.137 108.800 -0.005 0.000 2.513 69 G HA2 -0.342 3.618 3.960 0.000 0.000 0.219 69 G HA3 -0.342 3.618 3.960 0.000 0.000 0.219 69 G C 1.347 176.255 174.900 0.014 0.000 1.160 69 G CA 2.123 47.217 45.100 -0.010 0.000 0.767 69 G HN 1.231 nan 8.290 nan 0.000 0.571 70 T N -1.620 112.949 114.554 0.024 0.000 12.844 70 T HA -0.407 3.943 4.350 0.000 0.000 0.417 70 T C 0.755 175.491 174.700 0.061 0.000 1.443 70 T CA 3.805 65.927 62.100 0.037 0.000 2.363 70 T CB -1.506 67.383 68.868 0.035 0.000 2.817 70 T HN 1.656 nan 8.240 nan 0.000 0.709 71 T N -0.270 114.336 114.554 0.087 0.000 3.559 71 T HA 0.478 4.828 4.350 0.000 0.000 0.391 71 T C -0.623 174.204 174.700 0.211 0.000 1.522 71 T CA 0.424 62.607 62.100 0.139 0.000 1.159 71 T CB 0.851 69.772 68.868 0.089 0.000 1.384 71 T HN 1.082 nan 8.240 nan 0.000 0.475 72 Y N 2.701 123.010 120.300 0.014 0.000 2.476 72 Y HA 0.546 5.096 4.550 -0.000 0.000 0.261 72 Y C 0.358 176.267 175.900 0.014 0.000 1.077 72 Y CA 0.384 58.493 58.100 0.014 0.000 1.240 72 Y CB -0.080 38.388 38.460 0.013 0.000 1.317 72 Y HN 0.755 nan 8.280 nan 0.000 0.540 73 E N -0.402 119.672 120.200 -0.209 0.000 8.774 73 E HA -0.179 4.171 4.350 0.000 0.000 0.169 73 E C -0.121 176.133 176.600 -0.576 0.000 1.453 73 E CA 1.236 57.461 56.400 -0.293 0.000 2.527 73 E CB -1.119 28.501 29.700 -0.134 0.000 1.274 73 E HN 0.241 nan 8.360 nan 0.000 0.438 74 V N -1.651 118.067 119.914 -0.326 0.000 7.022 74 V HA 0.800 4.920 4.120 0.000 0.000 0.242 74 V C 0.341 176.350 176.094 -0.141 0.000 1.627 74 V CA 0.052 62.190 62.300 -0.270 0.000 0.737 74 V CB 1.172 32.886 31.823 -0.181 0.000 1.827 74 V HN 0.704 nan 8.190 nan 0.000 0.336 75 V N -0.640 119.222 119.914 -0.086 0.000 3.265 75 V HA 0.506 4.626 4.120 0.000 0.000 0.275 75 V C -1.286 174.793 176.094 -0.026 0.000 1.684 75 V CA -0.250 62.021 62.300 -0.049 0.000 1.032 75 V CB 2.284 34.083 31.823 -0.040 0.000 1.250 75 V HN 0.747 nan 8.190 nan 0.000 0.468 76 K N 2.855 123.246 120.400 -0.014 0.000 2.455 76 K HA 0.516 4.836 4.320 0.000 0.000 0.206 76 K C 0.909 177.508 176.600 -0.001 0.000 1.027 76 K CA 0.862 57.148 56.287 -0.001 0.000 1.113 76 K CB -0.288 32.214 32.500 0.003 0.000 0.850 76 K HN 0.828 nan 8.250 nan 0.000 0.503 77 L N -1.130 120.089 121.223 -0.006 0.000 4.596 77 L HA -0.444 3.896 4.340 0.000 0.000 0.380 77 L C -0.858 176.009 176.870 -0.004 0.000 0.745 77 L CA 1.356 56.193 54.840 -0.004 0.000 2.543 77 L CB -1.423 40.637 42.059 0.001 0.000 0.940 77 L HN 0.275 nan 8.230 nan 0.000 0.663 78 S N 0.010 115.707 115.700 -0.004 0.000 3.368 78 S HA -0.177 4.293 4.470 0.000 0.000 0.470 78 S C 0.274 174.871 174.600 -0.005 0.000 0.774 78 S CA 0.986 59.182 58.200 -0.006 0.000 1.368 78 S CB -0.499 62.696 63.200 -0.008 0.000 0.978 78 S HN 0.733 nan 8.310 nan 0.000 0.717 79 Q N -0.053 119.744 119.800 -0.004 0.000 2.015 79 Q HA 0.146 4.486 4.340 0.000 0.000 0.167 79 Q C -0.701 175.298 176.000 -0.002 0.000 0.695 79 Q CA 0.201 56.002 55.803 -0.003 0.000 0.805 79 Q CB 0.098 28.836 28.738 -0.001 0.000 1.201 79 Q HN 0.556 nan 8.270 nan 0.000 0.370 80 L N 2.735 123.958 121.223 0.001 0.000 2.784 80 L HA 0.448 4.788 4.340 0.000 0.000 0.241 80 L C 0.386 177.260 176.870 0.007 0.000 1.352 80 L CA 0.397 55.240 54.840 0.005 0.000 0.911 80 L CB 1.024 43.090 42.059 0.010 0.000 1.227 80 L HN 0.214 nan 8.230 nan 0.000 0.501 81 Q N -0.530 119.265 119.800 -0.008 0.000 2.225 81 Q HA 0.091 4.431 4.340 0.000 0.000 0.230 81 Q C -0.034 175.936 176.000 -0.050 0.000 0.729 81 Q CA 0.178 55.966 55.803 -0.026 0.000 0.918 81 Q CB 1.604 30.328 28.738 -0.023 0.000 1.262 81 Q HN 0.420 nan 8.270 nan 0.000 0.473 82 D N 0.779 121.157 120.400 -0.036 0.000 2.772 82 D HA 0.403 5.043 4.640 0.000 0.000 0.273 82 D C 0.133 176.415 176.300 -0.030 0.000 1.233 82 D CA 0.166 54.142 54.000 -0.039 0.000 0.984 82 D CB -0.078 40.704 40.800 -0.031 0.000 1.000 82 D HN -0.056 nan 8.370 nan 0.000 0.514 83 L N 0.143 121.347 121.223 -0.032 0.000 3.486 83 L HA 0.387 4.727 4.340 0.000 0.000 0.181 83 L C 1.553 178.409 176.870 -0.024 0.000 1.261 83 L CA -0.316 54.511 54.840 -0.022 0.000 0.909 83 L CB -0.172 41.880 42.059 -0.011 0.000 1.742 83 L HN 0.051 nan 8.230 nan 0.000 0.599 84 E N -0.124 120.065 120.200 -0.018 0.000 2.489 84 E HA 0.012 4.362 4.350 0.000 0.000 0.204 84 E C -0.377 176.207 176.600 -0.027 0.000 1.006 84 E CA -0.109 56.283 56.400 -0.013 0.000 0.936 84 E CB 0.589 30.292 29.700 0.006 0.000 1.002 84 E HN 0.384 nan 8.360 nan 0.000 0.488 85 D N 0.406 120.773 120.400 -0.054 0.000 2.450 85 D HA -0.060 4.580 4.640 0.000 0.000 0.247 85 D C 1.001 177.159 176.300 -0.237 0.000 1.162 85 D CA 0.667 54.576 54.000 -0.152 0.000 0.879 85 D CB 1.311 41.992 40.800 -0.199 0.000 1.163 85 D HN 0.072 nan 8.370 nan 0.000 0.472 86 T N 0.255 114.635 114.554 -0.290 0.000 3.146 86 T HA 0.155 4.505 4.350 0.000 0.000 0.235 86 T C 0.450 174.974 174.700 -0.293 0.000 0.985 86 T CA 0.082 62.048 62.100 -0.223 0.000 1.265 86 T CB 0.003 68.813 68.868 -0.096 0.000 0.946 86 T HN 0.362 nan 8.240 nan 0.000 0.418 87 T N 1.998 116.351 114.554 -0.334 0.000 3.160 87 T HA 0.550 4.900 4.350 0.000 0.000 0.344 87 T C -1.183 173.463 174.700 -0.089 0.000 0.981 87 T CA -0.731 61.235 62.100 -0.222 0.000 1.170 87 T CB 0.405 69.238 68.868 -0.058 0.000 1.016 87 T HN 0.556 nan 8.240 nan 0.000 0.492 88 F N -0.835 119.107 119.950 -0.015 0.000 2.991 88 F HA 0.411 4.938 4.527 -0.000 0.000 0.315 88 F C -0.754 175.034 175.800 -0.019 0.000 1.263 88 F CA -0.888 57.104 58.000 -0.013 0.000 0.886 88 F CB -0.361 38.617 39.000 -0.037 0.000 1.589 88 F HN 0.202 nan 8.300 nan 0.000 0.488 89 D N 2.365 122.747 120.400 -0.030 0.000 2.957 89 D HA 0.209 4.849 4.640 0.000 0.000 0.352 89 D C 0.296 176.606 176.300 0.017 0.000 1.352 89 D CA -0.124 53.879 54.000 0.005 0.000 0.831 89 D CB 0.622 41.358 40.800 -0.107 0.000 1.147 89 D HN 0.575 nan 8.370 nan 0.000 0.467 90 R N -0.820 119.701 120.500 0.034 0.000 2.549 90 R HA 0.465 4.805 4.340 0.000 0.000 0.259 90 R C 0.141 176.436 176.300 -0.009 0.000 1.095 90 R CA -0.663 55.458 56.100 0.034 0.000 1.148 90 R CB 0.653 30.933 30.300 -0.032 0.000 1.181 90 R HN -0.307 nan 8.270 nan 0.000 0.571 91 D N -0.564 119.804 120.400 -0.053 0.000 3.032 91 D HA 0.111 4.751 4.640 0.000 0.000 0.241 91 D C -0.562 175.645 176.300 -0.154 0.000 1.196 91 D CA 0.359 54.344 54.000 -0.024 0.000 0.927 91 D CB 0.030 40.946 40.800 0.193 0.000 1.129 91 D HN 0.687 nan 8.370 nan 0.000 0.458 92 T N -0.966 113.517 114.554 -0.118 0.000 3.827 92 T HA -0.059 4.291 4.350 0.000 0.000 0.307 92 T C 1.013 175.703 174.700 -0.017 0.000 0.930 92 T CA -0.311 61.734 62.100 -0.091 0.000 1.171 92 T CB -0.378 68.393 68.868 -0.161 0.000 1.092 92 T HN 0.118 nan 8.240 nan 0.000 0.489 93 L N 2.019 123.248 121.223 0.011 0.000 2.341 93 L HA 0.401 4.741 4.340 0.000 0.000 0.214 93 L C 0.821 177.795 176.870 0.173 0.000 1.115 93 L CA 1.203 56.095 54.840 0.085 0.000 0.820 93 L CB -0.198 41.926 42.059 0.109 0.000 0.944 93 L HN 0.253 nan 8.230 nan 0.000 0.452 94 E N 0.760 121.050 120.200 0.150 0.000 2.104 94 E HA 0.411 4.761 4.350 0.000 0.000 0.278 94 E C -0.719 175.989 176.600 0.180 0.000 1.127 94 E CA 0.228 56.755 56.400 0.211 0.000 0.897 94 E CB 0.160 29.941 29.700 0.135 0.000 1.043 94 E HN 0.339 nan 8.360 nan 0.000 0.410 95 A N 5.200 128.176 122.820 0.259 0.000 2.771 95 A HA 0.303 4.623 4.320 0.000 0.000 0.301 95 A C -1.429 176.171 177.584 0.025 0.000 1.194 95 A CA -0.502 51.593 52.037 0.097 0.000 0.837 95 A CB 0.026 19.024 19.000 -0.002 0.000 1.438 95 A HN 0.712 nan 8.150 nan 0.000 0.436 96 Y N 0.320 120.624 120.300 0.007 0.000 2.498 96 Y HA 0.352 4.902 4.550 0.000 0.000 0.278 96 Y C 1.399 177.300 175.900 0.001 0.000 1.148 96 Y CA 0.267 58.365 58.100 -0.002 0.000 1.126 96 Y CB 0.899 39.356 38.460 -0.005 0.000 1.320 96 Y HN 0.549 nan 8.280 nan 0.000 0.538 97 R N 0.947 121.545 120.500 0.164 0.000 2.772 97 R HA 0.377 4.717 4.340 0.000 0.000 0.358 97 R C -1.096 175.239 176.300 0.060 0.000 1.143 97 R CA -0.205 55.949 56.100 0.090 0.000 1.153 97 R CB -0.310 30.037 30.300 0.080 0.000 1.329 97 R HN 0.217 nan 8.270 nan 0.000 0.615 98 L N 0.087 121.340 121.223 0.050 0.000 3.639 98 L HA -0.275 4.065 4.340 0.000 0.000 0.648 98 L C 0.169 177.061 176.870 0.037 0.000 1.130 98 L CA 0.103 54.963 54.840 0.034 0.000 1.057 98 L CB -1.284 40.792 42.059 0.028 0.000 1.428 98 L HN 0.180 nan 8.230 nan 0.000 0.829 99 V N -0.497 119.446 119.914 0.049 0.000 3.058 99 V HA 0.093 4.213 4.120 0.000 0.000 0.233 99 V C 2.114 178.231 176.094 0.039 0.000 1.255 99 V CA 0.841 63.169 62.300 0.047 0.000 1.267 99 V CB -0.036 31.829 31.823 0.070 0.000 1.049 99 V HN 0.757 nan 8.190 nan 0.000 0.486 100 R N 1.453 121.977 120.500 0.041 0.000 2.261 100 R HA -0.113 4.227 4.340 0.000 0.000 0.236 100 R C 0.494 176.805 176.300 0.017 0.000 1.141 100 R CA 0.700 56.814 56.100 0.024 0.000 1.001 100 R CB -0.161 30.149 30.300 0.016 0.000 0.866 100 R HN 0.305 nan 8.270 nan 0.000 0.468 101 R N 2.226 122.738 120.500 0.020 0.000 2.413 101 R HA 0.016 4.356 4.340 0.000 0.000 0.333 101 R C 0.691 177.005 176.300 0.023 0.000 1.074 101 R CA 0.199 56.311 56.100 0.020 0.000 0.982 101 R CB 0.284 30.598 30.300 0.023 0.000 0.981 101 R HN -0.002 nan 8.270 nan 0.000 0.452 102 K N 2.155 122.568 120.400 0.022 0.000 2.879 102 K HA -0.046 4.274 4.320 0.000 0.000 0.324 102 K C 0.976 177.592 176.600 0.028 0.000 1.081 102 K CA 0.012 56.314 56.287 0.025 0.000 1.003 102 K CB -0.003 32.511 32.500 0.022 0.000 0.988 102 K HN 0.575 nan 8.250 nan 0.000 0.446 103 N N -0.342 118.374 118.700 0.028 0.000 3.535 103 N HA -0.287 4.453 4.740 0.000 0.000 0.197 103 N C 0.133 175.661 175.510 0.032 0.000 0.207 103 N CA 1.984 55.051 53.050 0.028 0.000 2.472 103 N CB -1.074 37.429 38.487 0.028 0.000 1.267 103 N HN 0.343 nan 8.380 nan 0.000 0.388 104 R N 3.404 123.926 120.500 0.037 0.000 2.291 104 R HA 0.380 4.720 4.340 0.000 0.000 0.333 104 R C -2.055 174.264 176.300 0.031 0.000 1.082 104 R CA -1.002 55.123 56.100 0.042 0.000 0.948 104 R CB 0.062 30.400 30.300 0.063 0.000 1.009 104 R HN 0.349 nan 8.270 nan 0.000 0.460 105 P HA -0.201 nan 4.420 nan 0.000 0.275 105 P C -0.016 177.286 177.300 0.004 0.000 1.212 105 P CA 0.472 63.582 63.100 0.017 0.000 0.793 105 P CB 0.472 32.182 31.700 0.017 0.000 0.820 106 V N -1.630 118.285 119.914 0.002 0.000 3.398 106 V HA 0.043 4.163 4.120 0.000 0.000 0.298 106 V C 0.601 176.687 176.094 -0.012 0.000 1.496 106 V CA 0.100 62.394 62.300 -0.010 0.000 1.044 106 V CB -0.883 30.940 31.823 0.001 0.000 0.880 106 V HN 0.802 nan 8.190 nan 0.000 0.443 107 K N 0.949 121.346 120.400 -0.006 0.000 2.373 107 K HA -0.288 4.032 4.320 0.000 0.000 0.170 107 K C 0.323 176.919 176.600 -0.007 0.000 1.479 107 K CA 1.977 58.260 56.287 -0.006 0.000 0.737 107 K CB -1.350 31.144 32.500 -0.010 0.000 0.601 107 K HN 0.106 nan 8.250 nan 0.000 0.972 108 L N -2.511 118.706 121.223 -0.009 0.000 3.414 108 L HA 0.364 4.704 4.340 0.000 0.000 0.172 108 L C 0.088 176.951 176.870 -0.011 0.000 1.268 108 L CA -0.263 54.572 54.840 -0.009 0.000 0.871 108 L CB 0.052 42.106 42.059 -0.009 0.000 1.470 108 L HN 0.657 nan 8.230 nan 0.000 0.600 109 L N 0.789 122.006 121.223 -0.011 0.000 3.162 109 L HA -0.131 4.209 4.340 0.000 0.000 0.673 109 L C -0.697 176.166 176.870 -0.011 0.000 1.045 109 L CA 0.804 55.638 54.840 -0.011 0.000 1.297 109 L CB -0.805 41.245 42.059 -0.014 0.000 1.732 109 L HN 0.405 nan 8.230 nan 0.000 0.855 110 A N 2.707 125.522 122.820 -0.009 0.000 2.530 110 A HA 0.912 5.232 4.320 0.000 0.000 0.288 110 A C 0.061 177.640 177.584 -0.008 0.000 1.172 110 A CA 0.208 52.240 52.037 -0.009 0.000 0.733 110 A CB 1.744 20.737 19.000 -0.011 0.000 1.320 110 A HN 0.785 nan 8.150 nan 0.000 0.419 111 S N -1.325 114.371 115.700 -0.008 0.000 2.154 111 S HA 0.694 5.164 4.470 0.000 0.000 0.201 111 S C 0.771 175.367 174.600 -0.007 0.000 1.305 111 S CA 0.651 58.847 58.200 -0.007 0.000 1.238 111 S CB 0.286 63.482 63.200 -0.006 0.000 0.810 111 S HN 1.800 nan 8.310 nan 0.000 0.411 112 G N -1.855 106.941 108.800 -0.007 0.000 2.976 112 G HA2 0.505 4.465 3.960 0.000 0.000 0.276 112 G HA3 0.505 4.465 3.960 0.000 0.000 0.276 112 G C -0.322 174.574 174.900 -0.007 0.000 1.207 112 G CA 0.679 45.775 45.100 -0.007 0.000 0.803 112 G HN 0.557 nan 8.290 nan 0.000 0.572 113 E N -1.308 118.888 120.200 -0.007 0.000 3.979 113 E HA -0.281 4.069 4.350 0.000 0.000 0.208 113 E C 0.524 177.119 176.600 -0.008 0.000 1.230 113 E CA 1.931 58.327 56.400 -0.007 0.000 2.178 113 E CB -0.985 28.712 29.700 -0.006 0.000 1.846 113 E HN 1.272 nan 8.360 nan 0.000 0.311 114 I N 0.226 120.791 120.570 -0.009 0.000 8.479 114 I HA -0.197 3.973 4.170 0.000 0.000 0.126 114 I C 0.782 176.893 176.117 -0.010 0.000 1.851 114 I CA 1.372 62.666 61.300 -0.011 0.000 2.049 114 I CB -1.795 36.198 38.000 -0.013 0.000 3.827 114 I HN 0.319 nan 8.210 nan 0.000 0.173 115 S N 5.593 121.287 115.700 -0.010 0.000 2.540 115 S HA 0.272 4.742 4.470 0.000 0.000 0.218 115 S C 0.782 175.375 174.600 -0.011 0.000 0.977 115 S CA -0.213 57.981 58.200 -0.010 0.000 0.918 115 S CB 0.751 63.946 63.200 -0.008 0.000 0.806 115 S HN 0.527 nan 8.310 nan 0.000 0.496 116 R N 0.523 121.014 120.500 -0.014 0.000 3.176 116 R HA 0.884 5.224 4.340 0.000 0.000 0.247 116 R C -1.071 175.217 176.300 -0.021 0.000 1.382 116 R CA -0.700 55.390 56.100 -0.017 0.000 1.040 116 R CB 0.566 30.855 30.300 -0.018 0.000 1.426 116 R HN 0.085 nan 8.270 nan 0.000 0.485 117 A N -0.058 122.746 122.820 -0.026 0.000 2.610 117 A HA 0.713 5.033 4.320 0.000 0.000 0.291 117 A C -0.898 176.660 177.584 -0.043 0.000 1.086 117 A CA -0.245 51.773 52.037 -0.032 0.000 0.677 117 A CB 1.202 20.186 19.000 -0.027 0.000 1.278 117 A HN 0.554 nan 8.150 nan 0.000 0.414 118 V N -2.674 117.210 119.914 -0.050 0.000 3.065 118 V HA 0.984 5.104 4.120 0.000 0.000 0.312 118 V C -0.330 175.725 176.094 -0.064 0.000 1.412 118 V CA -0.045 62.212 62.300 -0.071 0.000 1.039 118 V CB 1.084 32.851 31.823 -0.093 0.000 1.077 118 V HN 1.791 nan 8.190 nan 0.000 0.473 119 T N -0.209 114.298 114.554 -0.079 0.000 2.971 119 T HA 0.748 5.098 4.350 0.000 0.000 0.304 119 T C -1.661 173.006 174.700 -0.055 0.000 1.038 119 T CA -0.228 61.837 62.100 -0.058 0.000 1.007 119 T CB 1.302 70.141 68.868 -0.049 0.000 1.055 119 T HN 1.185 nan 8.240 nan 0.000 0.451 120 V N 4.964 124.862 119.914 -0.028 0.000 2.841 120 V HA 0.433 4.553 4.120 0.000 0.000 0.310 120 V C -0.198 175.920 176.094 0.039 0.000 1.090 120 V CA -1.080 61.221 62.300 0.002 0.000 0.930 120 V CB 1.934 33.752 31.823 -0.007 0.000 1.014 120 V HN 0.958 nan 8.190 nan 0.000 0.425 121 H N 3.582 122.639 119.070 -0.021 0.000 2.998 121 H HA 0.195 4.751 4.556 -0.000 0.000 0.241 121 H C 0.963 176.287 175.328 -0.007 0.000 1.852 121 H CA 0.570 56.612 56.048 -0.010 0.000 1.419 121 H CB 0.969 30.730 29.762 -0.001 0.000 1.793 121 H HN 0.580 nan 8.280 nan 0.000 0.553 122 V N 3.454 123.358 119.914 -0.017 0.000 2.219 122 V HA -0.279 3.841 4.120 0.000 0.000 0.248 122 V C 0.636 176.733 176.094 0.005 0.000 1.053 122 V CA 2.474 64.770 62.300 -0.006 0.000 1.009 122 V CB -0.176 31.626 31.823 -0.035 0.000 0.636 122 V HN 0.953 nan 8.190 nan 0.000 0.445 123 D N 0.162 120.536 120.400 -0.044 0.000 2.751 123 D HA -0.147 4.493 4.640 0.000 0.000 0.233 123 D C -0.067 176.234 176.300 0.002 0.000 1.149 123 D CA 1.089 55.082 54.000 -0.012 0.000 0.682 123 D CB -1.519 39.312 40.800 0.051 0.000 1.068 123 D HN 1.002 nan 8.370 nan 0.000 0.429 124 A N -0.770 122.045 122.820 -0.008 0.000 2.604 124 A HA 0.794 5.114 4.320 0.000 0.000 0.295 124 A C -0.691 176.886 177.584 -0.010 0.000 1.067 124 A CA 0.067 52.101 52.037 -0.004 0.000 0.683 124 A CB 2.071 21.071 19.000 0.001 0.000 1.281 124 A HN 0.612 nan 8.150 nan 0.000 0.407 125 A N 0.898 123.713 122.820 -0.008 0.000 3.339 125 A HA 0.622 4.942 4.320 0.000 0.000 0.219 125 A C 0.264 177.844 177.584 -0.006 0.000 0.974 125 A CA 0.603 52.634 52.037 -0.009 0.000 1.050 125 A CB -0.467 18.526 19.000 -0.010 0.000 1.271 125 A HN 1.717 nan 8.150 nan 0.000 0.565 126 S N -0.076 115.620 115.700 -0.006 0.000 2.587 126 S HA 0.448 4.918 4.470 0.000 0.000 0.260 126 S C 1.304 175.901 174.600 -0.004 0.000 1.353 126 S CA 0.495 58.693 58.200 -0.004 0.000 0.995 126 S CB 0.896 64.093 63.200 -0.005 0.000 0.912 126 S HN 1.434 nan 8.310 nan 0.000 0.568 127 A N 1.911 124.729 122.820 -0.003 0.000 2.387 127 A HA 0.587 4.907 4.320 0.000 0.000 0.234 127 A C 1.642 179.225 177.584 -0.003 0.000 1.253 127 A CA 0.589 52.624 52.037 -0.003 0.000 0.894 127 A CB -0.691 18.308 19.000 -0.001 0.000 0.963 127 A HN 0.914 nan 8.150 nan 0.000 0.508 128 A N 0.474 123.292 122.820 -0.004 0.000 1.843 128 A HA 0.483 4.803 4.320 0.000 0.000 0.213 128 A C 1.696 179.277 177.584 -0.005 0.000 1.239 128 A CA 0.954 52.989 52.037 -0.004 0.000 0.606 128 A CB -0.915 18.082 19.000 -0.005 0.000 0.903 128 A HN 1.086 nan 8.150 nan 0.000 0.455 129 A N 0.490 123.306 122.820 -0.007 0.000 3.026 129 A HA 0.478 4.798 4.320 0.000 0.000 0.272 129 A C 0.942 178.521 177.584 -0.008 0.000 1.782 129 A CA 0.136 52.168 52.037 -0.008 0.000 1.451 129 A CB -1.204 17.790 19.000 -0.010 0.000 1.081 129 A HN 0.700 nan 8.150 nan 0.000 0.611 130 I N -2.790 117.776 120.570 -0.007 0.000 3.790 130 I HA 0.186 4.356 4.170 0.000 0.000 0.305 130 I C 1.319 177.431 176.117 -0.007 0.000 1.253 130 I CA 0.269 61.565 61.300 -0.007 0.000 1.355 130 I CB 0.103 38.100 38.000 -0.005 0.000 1.137 130 I HN 0.202 nan 8.210 nan 0.000 0.435 131 K N 2.208 122.604 120.400 -0.007 0.000 2.476 131 K HA 0.522 4.842 4.320 0.000 0.000 0.196 131 K C 0.033 176.628 176.600 -0.008 0.000 1.025 131 K CA 0.195 56.478 56.287 -0.007 0.000 1.138 131 K CB 0.556 33.053 32.500 -0.006 0.000 0.860 131 K HN 0.416 nan 8.250 nan 0.000 0.515 132 A N 0.440 123.254 122.820 -0.010 0.000 2.495 132 A HA 0.343 4.663 4.320 0.000 0.000 0.297 132 A C -0.355 177.222 177.584 -0.013 0.000 1.036 132 A CA -0.564 51.467 52.037 -0.012 0.000 0.982 132 A CB 1.002 19.995 19.000 -0.012 0.000 1.476 132 A HN -0.024 nan 8.150 nan 0.000 0.393 133 V N 1.541 121.447 119.914 -0.014 0.000 4.217 133 V HA 0.217 4.337 4.120 0.000 0.000 0.321 133 V C 0.638 176.721 176.094 -0.018 0.000 1.783 133 V CA 1.568 63.859 62.300 -0.016 0.000 1.458 133 V CB 0.506 32.321 31.823 -0.014 0.000 1.027 133 V HN 0.908 nan 8.190 nan 0.000 0.368 134 E N -0.016 120.174 120.200 -0.017 0.000 2.583 134 E HA 0.464 4.814 4.350 0.000 0.000 0.204 134 E C 1.807 178.397 176.600 -0.017 0.000 0.860 134 E CA 1.179 57.569 56.400 -0.017 0.000 1.473 134 E CB 0.584 30.275 29.700 -0.015 0.000 1.469 134 E HN 0.438 nan 8.360 nan 0.000 0.788 135 A N 1.171 123.981 122.820 -0.015 0.000 1.948 135 A HA -0.113 4.207 4.320 0.000 0.000 0.220 135 A C 2.305 179.878 177.584 -0.018 0.000 1.177 135 A CA 2.362 54.390 52.037 -0.015 0.000 0.636 135 A CB -0.847 18.145 19.000 -0.013 0.000 0.815 135 A HN 0.339 nan 8.150 nan 0.000 0.449 136 A N -1.812 120.996 122.820 -0.020 0.000 1.935 136 A HA 0.458 4.778 4.320 0.000 0.000 0.214 136 A C 1.550 179.117 177.584 -0.028 0.000 1.178 136 A CA 1.566 53.588 52.037 -0.025 0.000 0.640 136 A CB -0.841 18.143 19.000 -0.026 0.000 0.825 136 A HN 2.218 nan 8.150 nan 0.000 0.447 137 G N -3.329 105.455 108.800 -0.025 0.000 2.570 137 G HA2 0.481 4.441 3.960 0.000 0.000 0.686 137 G HA3 0.481 4.441 3.960 0.000 0.000 0.686 137 G C 0.513 175.396 174.900 -0.029 0.000 1.257 137 G CA -0.014 45.070 45.100 -0.026 0.000 0.846 137 G HN 2.271 nan 8.290 nan 0.000 0.627 138 G N 1.044 109.827 108.800 -0.028 0.000 3.002 138 G HA2 0.494 4.454 3.960 0.000 0.000 0.224 138 G HA3 0.494 4.454 3.960 0.000 0.000 0.224 138 G C 0.651 175.530 174.900 -0.034 0.000 1.013 138 G CA 0.940 46.021 45.100 -0.031 0.000 1.200 138 G HN 2.901 nan 8.290 nan 0.000 0.589 139 R N -1.753 118.727 120.500 -0.033 0.000 3.349 139 R HA -0.231 4.109 4.340 0.000 0.000 0.642 139 R C 0.701 176.980 176.300 -0.034 0.000 0.241 139 R CA 2.097 58.176 56.100 -0.035 0.000 1.971 139 R CB -1.289 28.983 30.300 -0.046 0.000 0.807 139 R HN 1.647 nan 8.270 nan 0.000 0.642 140 V N -1.253 118.639 119.914 -0.037 0.000 3.889 140 V HA 0.161 4.281 4.120 0.000 0.000 0.184 140 V C 0.190 176.260 176.094 -0.041 0.000 1.311 140 V CA 0.847 63.127 62.300 -0.033 0.000 1.277 140 V CB 0.224 32.032 31.823 -0.025 0.000 1.364 140 V HN 0.851 nan 8.190 nan 0.000 0.567 141 V N 4.766 124.655 119.914 -0.042 0.000 5.239 141 V HA -0.183 3.937 4.120 0.000 0.000 0.368 141 V C -0.040 176.028 176.094 -0.043 0.000 0.692 141 V CA 0.574 62.846 62.300 -0.047 0.000 1.396 141 V CB -1.551 30.230 31.823 -0.070 0.000 1.652 141 V HN 0.455 nan 8.190 nan 0.000 0.463 142 L N 8.344 129.549 121.223 -0.029 0.000 2.395 142 L HA 0.467 4.807 4.340 0.000 0.000 0.269 142 L C -0.039 176.819 176.870 -0.020 0.000 1.133 142 L CA -0.622 54.205 54.840 -0.022 0.000 0.812 142 L CB 0.824 42.874 42.059 -0.014 0.000 1.125 142 L HN 0.537 nan 8.230 nan 0.000 0.452 143 P HA 0.228 nan 4.420 nan 0.000 0.211 143 P C 0.061 177.361 177.300 -0.000 0.000 1.028 143 P CA 0.281 63.376 63.100 -0.008 0.000 1.063 143 P CB 2.246 33.942 31.700 -0.006 0.000 0.867 144 E N 0.000 120.202 120.200 0.003 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.403 56.400 0.006 0.000 0.976 144 E CB 0.000 29.706 29.700 0.009 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440