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 2qz5_1_B DATA FIRST_RESID 17 DATA SEQUENCE VPGTLLPRLP SEPGMTLLTI RIEKIGLKDA GQCIDPYITV SVKDLNGIDL DATA SEQUENCE TPVQDTPVAS RKEDTYVHFN VDIELQKHVE KLTKGAAIFF EFKHYKPKKR DATA SEQUENCE FTSTKCFAFM EMDEIKPGPI VIELYKKPTD FKRKKLQLLT KKPLYLHLHQ DATA SEQUENCE SLHK 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.053 176.094 -0.069 0.000 1.182 17 V CA 0.000 62.258 62.300 -0.071 0.000 1.235 17 V CB 0.000 31.775 31.823 -0.079 0.000 1.184 18 P HA 0.512 nan 4.420 nan 0.000 0.288 18 P C -0.249 177.018 177.300 -0.056 0.000 1.291 18 P CA 0.186 63.263 63.100 -0.039 0.000 0.766 18 P CB 0.391 32.076 31.700 -0.025 0.000 1.242 19 G N -1.978 106.808 108.800 -0.024 0.000 3.108 19 G HA2 0.543 4.504 3.960 0.002 0.000 0.268 19 G HA3 0.543 4.504 3.960 0.002 0.000 0.268 19 G C -0.560 174.341 174.900 0.003 0.000 1.361 19 G CA -0.077 45.015 45.100 -0.014 0.000 1.047 19 G HN 0.717 nan 8.290 nan 0.000 0.540 20 T N -1.434 113.135 114.554 0.026 0.000 3.633 20 T HA 0.414 4.765 4.350 0.002 0.000 0.278 20 T C 0.117 174.839 174.700 0.036 0.000 0.991 20 T CA -0.375 61.739 62.100 0.024 0.000 1.036 20 T CB -0.751 68.128 68.868 0.018 0.000 1.148 20 T HN 0.271 nan 8.240 nan 0.000 0.501 21 L N 1.632 122.882 121.223 0.045 0.000 2.397 21 L HA 0.529 4.869 4.340 0.002 0.000 0.271 21 L C 0.198 177.088 176.870 0.034 0.000 1.148 21 L CA -0.785 54.084 54.840 0.048 0.000 0.825 21 L CB 0.804 42.902 42.059 0.064 0.000 1.117 21 L HN 0.255 nan 8.230 nan 0.000 0.456 22 L N 3.326 124.566 121.223 0.029 0.000 2.352 22 L HA 0.503 4.844 4.340 0.002 0.000 0.269 22 L C -2.067 174.816 176.870 0.022 0.000 1.034 22 L CA -1.859 52.994 54.840 0.021 0.000 0.806 22 L CB 1.066 43.133 42.059 0.014 0.000 1.244 22 L HN 0.369 nan 8.230 nan 0.000 0.447 23 P HA 0.113 nan 4.420 nan 0.000 0.272 23 P C -0.849 176.458 177.300 0.013 0.000 1.230 23 P CA -0.570 62.540 63.100 0.016 0.000 0.788 23 P CB 0.455 32.163 31.700 0.013 0.000 0.949 24 R N 1.991 122.498 120.500 0.012 0.000 2.640 24 R HA 0.090 4.431 4.340 0.002 0.000 0.270 24 R C -0.115 176.186 176.300 0.002 0.000 1.024 24 R CA -0.136 55.968 56.100 0.007 0.000 1.085 24 R CB -0.234 30.067 30.300 0.002 0.000 0.963 24 R HN 0.424 nan 8.270 nan 0.000 0.426 25 L N 6.144 127.355 121.223 -0.020 0.000 2.473 25 L HA 0.233 4.574 4.340 0.002 0.000 0.268 25 L C -1.486 175.414 176.870 0.051 0.000 1.215 25 L CA -1.715 53.123 54.840 -0.003 0.000 0.823 25 L CB 0.515 42.522 42.059 -0.088 0.000 1.099 25 L HN 0.653 nan 8.230 nan 0.000 0.483 26 P HA 0.033 nan 4.420 nan 0.000 0.269 26 P C -0.778 176.636 177.300 0.191 0.000 1.209 26 P CA -0.433 62.730 63.100 0.105 0.000 0.776 26 P CB 0.844 32.594 31.700 0.084 0.000 0.876 27 S N 1.421 117.208 115.700 0.145 0.000 2.564 27 S HA 0.218 4.689 4.470 0.002 0.000 0.278 27 S C -0.062 174.605 174.600 0.112 0.000 1.333 27 S CA -0.395 57.913 58.200 0.180 0.000 1.048 27 S CB 0.660 63.923 63.200 0.107 0.000 0.900 27 S HN 0.469 nan 8.310 nan 0.000 0.505 28 E N 1.717 121.951 120.200 0.058 0.000 2.288 28 E HA 0.406 4.757 4.350 0.002 0.000 0.268 28 E C -2.874 173.698 176.600 -0.046 0.000 0.885 28 E CA -2.601 53.748 56.400 -0.084 0.000 0.767 28 E CB 1.968 31.463 29.700 -0.341 0.000 1.220 28 E HN 0.433 nan 8.360 nan 0.000 0.427 29 P HA 0.107 nan 4.420 nan 0.000 0.276 29 P C 0.300 177.586 177.300 -0.024 0.000 1.253 29 P CA 0.425 63.515 63.100 -0.017 0.000 0.766 29 P CB 0.515 32.206 31.700 -0.015 0.000 0.845 30 G N 2.207 111.005 108.800 -0.003 0.000 2.143 30 G HA2 -0.211 3.750 3.960 0.002 0.000 0.248 30 G HA3 -0.211 3.750 3.960 0.002 0.000 0.248 30 G C 0.007 174.905 174.900 -0.002 0.000 0.991 30 G CA -0.255 44.845 45.100 -0.001 0.000 0.689 30 G HN 0.399 nan 8.290 nan 0.000 0.522 31 M N -0.083 119.517 119.600 0.001 0.000 2.644 31 M HA 0.598 5.078 4.480 0.002 0.000 0.304 31 M C -0.159 176.220 176.300 0.133 0.000 1.215 31 M CA -0.359 54.956 55.300 0.025 0.000 0.871 31 M CB 1.868 34.372 32.600 -0.160 0.000 1.740 31 M HN 0.019 nan 8.290 nan 0.000 0.464 32 T N 2.338 117.004 114.554 0.187 0.000 2.841 32 T HA 0.679 5.030 4.350 0.002 0.000 0.283 32 T C -0.380 174.411 174.700 0.151 0.000 1.000 32 T CA -0.573 61.619 62.100 0.153 0.000 0.977 32 T CB 1.465 70.370 68.868 0.063 0.000 0.979 32 T HN 0.444 nan 8.240 nan 0.000 0.446 33 L N 3.505 124.799 121.223 0.118 0.000 2.276 33 L HA 0.511 4.852 4.340 0.002 0.000 0.286 33 L C -0.483 176.346 176.870 -0.069 0.000 1.061 33 L CA -0.913 53.953 54.840 0.043 0.000 0.807 33 L CB 0.936 43.135 42.059 0.233 0.000 1.177 33 L HN 0.369 nan 8.230 nan 0.000 0.429 34 L N 3.680 124.864 121.223 -0.065 0.000 2.272 34 L HA 0.480 4.821 4.340 0.002 0.000 0.289 34 L C -0.254 176.613 176.870 -0.005 0.000 1.032 34 L CA 0.435 55.225 54.840 -0.082 0.000 0.810 34 L CB 1.534 43.577 42.059 -0.027 0.000 1.205 34 L HN 0.453 nan 8.230 nan 0.000 0.422 35 T N 6.818 121.374 114.554 0.004 0.000 2.786 35 T HA 0.569 4.920 4.350 0.002 0.000 0.283 35 T C -0.125 174.642 174.700 0.112 0.000 0.992 35 T CA -0.122 62.054 62.100 0.127 0.000 0.954 35 T CB 0.574 69.613 68.868 0.285 0.000 0.934 35 T HN 0.424 nan 8.240 nan 0.000 0.440 36 I N 3.046 123.694 120.570 0.130 0.000 2.354 36 I HA 0.469 4.640 4.170 0.002 0.000 0.292 36 I C 0.257 176.468 176.117 0.158 0.000 0.989 36 I CA -0.957 60.437 61.300 0.156 0.000 1.188 36 I CB 1.641 39.771 38.000 0.217 0.000 1.342 36 I HN 0.332 nan 8.210 nan 0.000 0.457 37 R N 7.128 127.718 120.500 0.150 0.000 2.207 37 R HA 0.490 4.831 4.340 0.002 0.000 0.334 37 R C -1.002 175.368 176.300 0.116 0.000 1.013 37 R CA -0.214 55.965 56.100 0.132 0.000 0.858 37 R CB 0.539 30.908 30.300 0.114 0.000 1.094 37 R HN 0.570 nan 8.270 nan 0.000 0.457 38 I N 5.696 126.333 120.570 0.113 0.000 2.291 38 I HA 0.092 4.263 4.170 0.002 0.000 0.292 38 I C 0.693 176.900 176.117 0.149 0.000 1.064 38 I CA -0.104 61.236 61.300 0.067 0.000 1.269 38 I CB 1.407 39.397 38.000 -0.016 0.000 1.418 38 I HN 0.803 nan 8.210 nan 0.000 0.485 39 E N 6.263 126.547 120.200 0.139 0.000 2.030 39 E HA 0.000 4.351 4.350 0.002 0.000 0.189 39 E C 0.184 176.889 176.600 0.174 0.000 0.974 39 E CA 0.675 57.169 56.400 0.157 0.000 0.807 39 E CB 0.274 30.045 29.700 0.118 0.000 0.771 39 E HN 0.601 nan 8.360 nan 0.000 0.451 40 K N -0.207 120.267 120.400 0.122 0.000 2.615 40 K HA 0.551 4.872 4.320 0.002 0.000 0.291 40 K C -1.610 175.096 176.600 0.177 0.000 1.017 40 K CA -0.758 55.563 56.287 0.056 0.000 0.882 40 K CB 1.730 33.977 32.500 -0.422 0.000 1.522 40 K HN 0.063 nan 8.250 nan 0.000 0.412 41 I N 0.726 121.430 120.570 0.224 0.000 2.569 41 I HA 0.482 4.653 4.170 0.002 0.000 0.290 41 I C -0.729 175.408 176.117 0.034 0.000 1.088 41 I CA -0.573 60.832 61.300 0.174 0.000 1.047 41 I CB 2.110 40.180 38.000 0.117 0.000 1.237 41 I HN 0.888 nan 8.210 nan 0.000 0.421 42 G N 7.657 116.405 108.800 -0.086 0.000 2.395 42 G HA2 0.666 4.627 3.960 0.002 0.000 0.283 42 G HA3 0.666 4.627 3.960 0.002 0.000 0.283 42 G C -1.211 173.392 174.900 -0.495 0.000 1.178 42 G CA -0.403 44.343 45.100 -0.589 0.000 0.837 42 G HN 0.567 nan 8.290 nan 0.000 0.518 43 L N 1.020 121.919 121.223 -0.540 0.000 2.591 43 L HA 0.285 4.626 4.340 0.002 0.000 0.257 43 L C 0.874 177.548 176.870 -0.328 0.000 0.935 43 L CA -0.926 53.670 54.840 -0.407 0.000 0.873 43 L CB 2.411 44.211 42.059 -0.433 0.000 1.397 43 L HN 0.569 nan 8.230 nan 0.000 0.414 44 K N 0.581 120.833 120.400 -0.247 0.000 2.026 44 K HA -0.131 4.190 4.320 0.002 0.000 0.208 44 K C 0.584 177.102 176.600 -0.138 0.000 1.048 44 K CA 1.827 58.010 56.287 -0.175 0.000 0.929 44 K CB 0.005 32.425 32.500 -0.133 0.000 0.713 44 K HN 0.713 nan 8.250 nan 0.000 0.439 45 D N -0.107 120.213 120.400 -0.135 0.000 2.587 45 D HA 0.155 4.796 4.640 0.002 0.000 0.233 45 D C 0.959 177.200 176.300 -0.099 0.000 1.213 45 D CA 0.045 53.989 54.000 -0.092 0.000 0.827 45 D CB 0.303 41.063 40.800 -0.066 0.000 1.006 45 D HN 0.044 nan 8.370 nan 0.000 0.490 46 A N 1.367 124.108 122.820 -0.133 0.000 1.859 46 A HA -0.133 4.188 4.320 0.002 0.000 0.218 46 A C 2.250 179.829 177.584 -0.008 0.000 1.242 46 A CA 2.084 54.057 52.037 -0.106 0.000 0.661 46 A CB -1.583 17.340 19.000 -0.128 0.000 0.842 46 A HN 0.421 nan 8.150 nan 0.000 0.455 47 G N -1.434 107.371 108.800 0.008 0.000 2.615 47 G HA2 -0.034 3.927 3.960 0.002 0.000 0.213 47 G HA3 -0.034 3.927 3.960 0.002 0.000 0.213 47 G C 1.239 176.163 174.900 0.040 0.000 1.135 47 G CA 0.873 45.996 45.100 0.037 0.000 0.772 47 G HN 0.741 nan 8.290 nan 0.000 0.542 48 Q N -1.000 118.816 119.800 0.028 0.000 2.384 48 Q HA 0.120 4.461 4.340 0.002 0.000 0.207 48 Q C 0.587 176.631 176.000 0.073 0.000 0.904 48 Q CA -0.244 55.584 55.803 0.041 0.000 0.933 48 Q CB 0.663 29.414 28.738 0.022 0.000 1.077 48 Q HN 0.394 nan 8.270 nan 0.000 0.522 49 C N 1.680 121.024 119.300 0.073 0.000 2.632 49 C HA 0.270 4.731 4.460 0.002 0.000 0.415 49 C C 0.303 175.408 174.990 0.193 0.000 1.332 49 C CA -0.885 58.206 59.018 0.123 0.000 1.874 49 C CB -0.734 27.080 27.740 0.124 0.000 2.596 49 C HN 0.249 nan 8.230 nan 0.000 0.590 50 I N 3.521 124.253 120.570 0.268 0.000 2.359 50 I HA 0.238 4.408 4.170 0.002 0.000 0.294 50 I C 0.279 176.557 176.117 0.268 0.000 0.987 50 I CA 0.446 61.894 61.300 0.248 0.000 1.225 50 I CB 0.516 38.690 38.000 0.291 0.000 1.366 50 I HN 0.620 nan 8.210 nan 0.000 0.466 51 D N 4.870 125.377 120.400 0.179 0.000 2.803 51 D HA -0.130 4.511 4.640 0.002 0.000 0.233 51 D C -2.284 174.152 176.300 0.226 0.000 1.182 51 D CA 0.299 54.393 54.000 0.156 0.000 0.726 51 D CB -0.919 39.949 40.800 0.113 0.000 0.987 51 D HN 0.296 nan 8.370 nan 0.000 0.412 52 P HA 0.293 nan 4.420 nan 0.000 0.285 52 P C -0.566 176.868 177.300 0.224 0.000 1.259 52 P CA -0.216 62.901 63.100 0.027 0.000 0.794 52 P CB 0.777 32.500 31.700 0.039 0.000 0.940 53 Y N 0.773 121.047 120.300 -0.043 0.000 2.670 53 Y HA 0.714 5.265 4.550 0.002 0.000 0.334 53 Y C -1.406 174.535 175.900 0.068 0.000 1.185 53 Y CA -1.654 56.584 58.100 0.231 0.000 1.053 53 Y CB 0.730 39.282 38.460 0.154 0.000 1.298 53 Y HN 0.159 nan 8.280 nan 0.000 0.459 54 I N 1.443 122.053 120.570 0.067 0.000 2.530 54 I HA 0.500 4.671 4.170 0.002 0.000 0.297 54 I C -0.718 175.426 176.117 0.044 0.000 1.011 54 I CA -0.855 60.395 61.300 -0.083 0.000 1.107 54 I CB 2.519 40.422 38.000 -0.161 0.000 1.285 54 I HN 0.724 nan 8.210 nan 0.000 0.436 55 T N 4.857 119.424 114.554 0.021 0.000 2.824 55 T HA 0.541 4.892 4.350 0.002 0.000 0.280 55 T C -0.483 174.257 174.700 0.067 0.000 0.995 55 T CA -0.435 61.715 62.100 0.083 0.000 1.009 55 T CB 1.697 70.611 68.868 0.076 0.000 0.955 55 T HN 0.184 nan 8.240 nan 0.000 0.452 56 V N 3.548 123.472 119.914 0.016 0.000 2.540 56 V HA 0.759 4.880 4.120 0.002 0.000 0.302 56 V C -0.166 175.886 176.094 -0.070 0.000 1.035 56 V CA -0.745 61.486 62.300 -0.115 0.000 0.873 56 V CB 1.733 33.459 31.823 -0.162 0.000 0.992 56 V HN 1.094 nan 8.190 nan 0.000 0.428 57 S N 3.182 118.850 115.700 -0.055 0.000 2.651 57 S HA 0.883 5.354 4.470 0.002 0.000 0.279 57 S C -1.156 173.461 174.600 0.029 0.000 1.148 57 S CA -0.899 57.278 58.200 -0.038 0.000 0.837 57 S CB 2.219 65.349 63.200 -0.117 0.000 1.138 57 S HN 0.431 nan 8.310 nan 0.000 0.478 58 V N 1.285 121.199 119.914 0.001 0.000 2.482 58 V HA 0.572 4.693 4.120 0.002 0.000 0.295 58 V C -0.573 175.535 176.094 0.024 0.000 1.026 58 V CA -0.513 61.824 62.300 0.062 0.000 0.856 58 V CB 1.229 33.068 31.823 0.027 0.000 1.001 58 V HN 0.887 nan 8.190 nan 0.000 0.424 59 K N 2.260 122.724 120.400 0.107 0.000 2.395 59 K HA 0.634 4.955 4.320 0.002 0.000 0.247 59 K C -1.028 175.627 176.600 0.092 0.000 0.973 59 K CA -0.965 55.339 56.287 0.028 0.000 0.828 59 K CB 2.325 34.770 32.500 -0.091 0.000 1.272 59 K HN 0.801 nan 8.250 nan 0.000 0.439 60 D N 0.221 120.642 120.400 0.035 0.000 2.478 60 D HA 0.097 4.738 4.640 0.002 0.000 0.274 60 D C 1.170 177.505 176.300 0.057 0.000 1.234 60 D CA -0.565 53.463 54.000 0.046 0.000 1.069 60 D CB 0.308 41.118 40.800 0.017 0.000 1.113 60 D HN 0.321 nan 8.370 nan 0.000 0.571 61 L N -0.938 120.313 121.223 0.046 0.000 2.187 61 L HA -0.141 4.200 4.340 0.002 0.000 0.213 61 L C 1.285 178.169 176.870 0.023 0.000 1.100 61 L CA 1.274 56.138 54.840 0.040 0.000 0.765 61 L CB -0.787 41.290 42.059 0.029 0.000 0.904 61 L HN 0.380 nan 8.230 nan 0.000 0.437 62 N N -0.283 118.422 118.700 0.008 0.000 2.314 62 N HA 0.094 4.835 4.740 0.002 0.000 0.200 62 N C 1.033 176.528 175.510 -0.025 0.000 1.135 62 N CA 0.375 53.419 53.050 -0.010 0.000 0.835 62 N CB 0.397 38.873 38.487 -0.017 0.000 0.989 62 N HN 0.357 nan 8.380 nan 0.000 0.478 63 G N 1.432 110.224 108.800 -0.014 0.000 2.258 63 G HA2 -0.294 3.667 3.960 0.002 0.000 0.274 63 G HA3 -0.294 3.667 3.960 0.002 0.000 0.274 63 G C -0.016 174.788 174.900 -0.160 0.000 1.021 63 G CA 0.160 45.228 45.100 -0.054 0.000 0.798 63 G HN 0.325 nan 8.290 nan 0.000 0.507 64 I N 0.660 121.157 120.570 -0.123 0.000 2.359 64 I HA 0.225 4.396 4.170 0.002 0.000 0.294 64 I C 0.339 176.359 176.117 -0.163 0.000 0.987 64 I CA -0.939 60.271 61.300 -0.150 0.000 1.225 64 I CB 0.964 38.909 38.000 -0.091 0.000 1.366 64 I HN -0.015 nan 8.210 nan 0.000 0.466 65 D N 5.883 126.155 120.400 -0.213 0.000 2.506 65 D HA 0.015 4.656 4.640 0.002 0.000 0.234 65 D C 0.501 176.742 176.300 -0.100 0.000 1.143 65 D CA 0.769 54.659 54.000 -0.183 0.000 0.871 65 D CB 1.488 42.170 40.800 -0.196 0.000 1.190 65 D HN 0.448 nan 8.370 nan 0.000 0.459 66 L N 1.454 122.636 121.223 -0.068 0.000 2.906 66 L HA 0.085 4.426 4.340 0.002 0.000 0.255 66 L C 0.488 177.343 176.870 -0.025 0.000 1.166 66 L CA 0.136 54.956 54.840 -0.033 0.000 0.977 66 L CB 0.511 42.564 42.059 -0.010 0.000 1.313 66 L HN 0.544 nan 8.230 nan 0.000 0.549 67 T N -5.063 109.469 114.554 -0.037 0.000 2.686 67 T HA 0.381 4.732 4.350 0.002 0.000 0.308 67 T C -2.955 171.721 174.700 -0.040 0.000 1.667 67 T CA -1.114 60.970 62.100 -0.027 0.000 0.987 67 T CB 1.085 69.943 68.868 -0.016 0.000 1.652 67 T HN -0.371 nan 8.240 nan 0.000 0.496 68 P HA 0.456 nan 4.420 nan 0.000 0.272 68 P C -0.703 176.575 177.300 -0.037 0.000 1.230 68 P CA -0.566 62.514 63.100 -0.033 0.000 0.788 68 P CB 0.397 32.086 31.700 -0.018 0.000 0.949 69 V N 2.774 122.663 119.914 -0.042 0.000 2.546 69 V HA 0.179 4.300 4.120 0.002 0.000 0.284 69 V C 0.287 176.380 176.094 -0.002 0.000 1.050 69 V CA -0.022 62.256 62.300 -0.037 0.000 0.981 69 V CB 0.576 32.369 31.823 -0.051 0.000 0.990 69 V HN 0.469 nan 8.190 nan 0.000 0.474 70 Q N 2.682 122.490 119.800 0.013 0.000 2.340 70 Q HA 0.476 4.817 4.340 0.002 0.000 0.268 70 Q C -1.559 174.491 176.000 0.084 0.000 1.031 70 Q CA -0.818 55.010 55.803 0.041 0.000 0.804 70 Q CB 2.441 31.201 28.738 0.035 0.000 1.286 70 Q HN 0.626 nan 8.270 nan 0.000 0.448 71 D N 2.056 122.527 120.400 0.117 0.000 2.217 71 D HA 0.204 4.845 4.640 0.002 0.000 0.243 71 D C -0.230 176.188 176.300 0.196 0.000 1.054 71 D CA -0.203 53.926 54.000 0.215 0.000 0.838 71 D CB 1.632 42.579 40.800 0.245 0.000 1.162 71 D HN 0.503 nan 8.370 nan 0.000 0.472 72 T N -0.300 114.414 114.554 0.267 0.000 2.868 72 T HA 0.500 4.851 4.350 0.002 0.000 0.292 72 T C -2.368 172.475 174.700 0.239 0.000 1.028 72 T CA -1.451 60.795 62.100 0.244 0.000 1.059 72 T CB 1.059 70.093 68.868 0.278 0.000 0.991 72 T HN -0.001 nan 8.240 nan 0.000 0.531 73 P HA 0.293 nan 4.420 nan 0.000 0.274 73 P C -0.320 177.087 177.300 0.178 0.000 1.256 73 P CA -0.782 62.385 63.100 0.111 0.000 0.795 73 P CB 0.315 32.069 31.700 0.090 0.000 1.038 74 V N 0.490 120.454 119.914 0.083 0.000 2.872 74 V HA 0.241 4.362 4.120 0.002 0.000 0.307 74 V C 0.687 176.819 176.094 0.063 0.000 1.072 74 V CA 0.610 62.972 62.300 0.104 0.000 1.148 74 V CB 0.045 31.886 31.823 0.030 0.000 0.954 74 V HN 0.644 nan 8.190 nan 0.000 0.490 75 A N 3.422 126.213 122.820 -0.048 0.000 2.536 75 A HA 0.477 4.798 4.320 0.002 0.000 0.329 75 A C 0.687 178.156 177.584 -0.193 0.000 1.321 75 A CA -0.112 51.778 52.037 -0.246 0.000 0.804 75 A CB 1.046 19.493 19.000 -0.922 0.000 1.126 75 A HN 0.772 nan 8.150 nan 0.000 0.480 76 S N 1.380 117.033 115.700 -0.078 0.000 2.710 76 S HA 0.076 4.546 4.470 0.002 0.000 0.224 76 S C 0.847 175.430 174.600 -0.028 0.000 0.948 76 S CA -0.057 58.121 58.200 -0.037 0.000 0.949 76 S CB -0.547 62.647 63.200 -0.010 0.000 0.778 76 S HN 0.651 nan 8.310 nan 0.000 0.498 77 R N 2.226 122.700 120.500 -0.043 0.000 2.230 77 R HA 0.299 4.640 4.340 0.002 0.000 0.337 77 R C -0.495 175.834 176.300 0.048 0.000 1.063 77 R CA -0.337 55.754 56.100 -0.015 0.000 0.935 77 R CB 0.117 30.397 30.300 -0.033 0.000 1.121 77 R HN 0.330 nan 8.270 nan 0.000 0.486 78 K N 2.146 122.584 120.400 0.063 0.000 2.443 78 K HA 0.467 4.788 4.320 0.002 0.000 0.251 78 K C -0.899 175.769 176.600 0.113 0.000 0.972 78 K CA -1.057 55.307 56.287 0.129 0.000 0.833 78 K CB 2.441 34.995 32.500 0.091 0.000 1.317 78 K HN 0.331 nan 8.250 nan 0.000 0.441 79 E N 0.333 120.627 120.200 0.156 0.000 2.573 79 E HA 0.157 4.508 4.350 0.002 0.000 0.218 79 E C -0.169 176.484 176.600 0.088 0.000 0.777 79 E CA -0.838 55.634 56.400 0.121 0.000 0.970 79 E CB 0.679 30.487 29.700 0.181 0.000 1.666 79 E HN 0.573 nan 8.360 nan 0.000 0.384 80 D N 0.439 120.882 120.400 0.072 0.000 2.120 80 D HA -0.085 4.556 4.640 0.002 0.000 0.202 80 D C 1.437 177.727 176.300 -0.016 0.000 0.972 80 D CA 1.682 55.698 54.000 0.027 0.000 0.837 80 D CB -0.150 40.662 40.800 0.020 0.000 0.989 80 D HN 0.433 nan 8.370 nan 0.000 0.469 81 T N -2.732 111.812 114.554 -0.017 0.000 3.182 81 T HA 0.288 4.639 4.350 0.002 0.000 0.277 81 T C -0.282 174.110 174.700 -0.515 0.000 1.013 81 T CA -0.551 61.415 62.100 -0.223 0.000 0.900 81 T CB -0.200 68.523 68.868 -0.242 0.000 1.098 81 T HN -0.075 nan 8.240 nan 0.000 0.543 82 Y N -0.052 120.235 120.300 -0.021 0.000 2.480 82 Y HA 0.562 5.113 4.550 0.001 0.000 0.329 82 Y C -1.022 174.884 175.900 0.010 0.000 1.127 82 Y CA -1.451 56.617 58.100 -0.053 0.000 1.037 82 Y CB 2.119 40.527 38.460 -0.086 0.000 1.320 82 Y HN 0.057 nan 8.280 nan 0.000 0.446 83 V N 3.878 123.875 119.914 0.139 0.000 2.448 83 V HA 0.565 4.685 4.120 0.002 0.000 0.295 83 V C -1.285 174.828 176.094 0.033 0.000 1.025 83 V CA -0.410 61.970 62.300 0.133 0.000 0.859 83 V CB 0.845 32.776 31.823 0.180 0.000 0.988 83 V HN 0.826 nan 8.190 nan 0.000 0.431 84 H N 6.146 125.199 119.070 -0.028 0.000 2.527 84 H HA 0.507 5.064 4.556 0.001 0.000 0.321 84 H C -0.330 174.907 175.328 -0.152 0.000 1.087 84 H CA -0.025 56.024 56.048 0.003 0.000 1.337 84 H CB 1.403 31.166 29.762 0.001 0.000 1.440 84 H HN 0.687 nan 8.280 nan 0.000 0.490 85 F N 0.355 120.410 119.950 0.176 0.000 2.532 85 F HA 0.093 4.621 4.527 0.001 0.000 0.278 85 F C 0.691 176.569 175.800 0.129 0.000 0.975 85 F CA -0.259 57.833 58.000 0.154 0.000 1.292 85 F CB -0.082 39.009 39.000 0.153 0.000 1.112 85 F HN 0.500 nan 8.300 nan 0.000 0.703 86 N N 0.197 119.089 118.700 0.321 0.000 2.716 86 N HA -0.174 4.567 4.740 0.002 0.000 0.250 86 N C -0.724 174.895 175.510 0.182 0.000 1.033 86 N CA 0.347 53.517 53.050 0.199 0.000 0.727 86 N CB -1.173 37.401 38.487 0.145 0.000 0.950 86 N HN 0.135 nan 8.380 nan 0.000 0.541 87 V N -0.207 119.843 119.914 0.226 0.000 2.581 87 V HA 0.388 4.509 4.120 0.002 0.000 0.303 87 V C -0.727 175.457 176.094 0.150 0.000 1.041 87 V CA -0.762 61.650 62.300 0.187 0.000 0.907 87 V CB 1.729 33.697 31.823 0.242 0.000 0.994 87 V HN 0.115 nan 8.190 nan 0.000 0.442 88 D N 6.115 126.588 120.400 0.121 0.000 2.177 88 D HA 0.455 5.096 4.640 0.002 0.000 0.247 88 D C -0.165 176.202 176.300 0.111 0.000 1.063 88 D CA 0.142 54.210 54.000 0.113 0.000 0.867 88 D CB 2.058 42.915 40.800 0.094 0.000 1.168 88 D HN 0.713 nan 8.370 nan 0.000 0.445 89 I N -1.857 118.785 120.570 0.119 0.000 2.569 89 I HA 0.473 4.644 4.170 0.002 0.000 0.296 89 I C -0.519 175.654 176.117 0.094 0.000 1.028 89 I CA -0.799 60.564 61.300 0.104 0.000 1.082 89 I CB 2.381 40.449 38.000 0.113 0.000 1.264 89 I HN -0.080 nan 8.210 nan 0.000 0.429 90 E N 4.961 125.203 120.200 0.070 0.000 2.166 90 E HA 0.376 4.727 4.350 0.002 0.000 0.275 90 E C -0.954 175.664 176.600 0.031 0.000 0.941 90 E CA -0.955 55.480 56.400 0.059 0.000 0.784 90 E CB 2.769 32.497 29.700 0.046 0.000 1.115 90 E HN 0.566 nan 8.360 nan 0.000 0.399 91 L N 3.038 124.273 121.223 0.019 0.000 2.410 91 L HA -0.021 4.320 4.340 0.002 0.000 0.273 91 L C 0.801 177.649 176.870 -0.036 0.000 1.152 91 L CA 0.379 55.216 54.840 -0.005 0.000 0.855 91 L CB 0.439 42.495 42.059 -0.006 0.000 1.129 91 L HN 0.290 nan 8.230 nan 0.000 0.463 92 Q N 4.202 123.987 119.800 -0.026 0.000 2.414 92 Q HA 0.204 4.545 4.340 0.002 0.000 0.286 92 Q C -0.655 175.331 176.000 -0.025 0.000 0.941 92 Q CA 0.073 55.859 55.803 -0.029 0.000 0.951 92 Q CB -0.192 28.538 28.738 -0.013 0.000 1.188 92 Q HN 0.358 nan 8.270 nan 0.000 0.418 93 K N -0.277 120.094 120.400 -0.048 0.000 2.584 93 K HA 0.197 4.518 4.320 0.002 0.000 0.260 93 K C -1.707 174.879 176.600 -0.023 0.000 0.949 93 K CA -0.350 55.940 56.287 0.003 0.000 0.888 93 K CB 0.548 33.065 32.500 0.028 0.000 1.330 93 K HN 0.114 nan 8.250 nan 0.000 0.432 94 H N 2.187 121.274 119.070 0.028 0.000 2.928 94 H HA -0.011 4.545 4.556 0.001 0.000 0.338 94 H C 1.377 176.719 175.328 0.024 0.000 1.047 94 H CA 0.498 56.564 56.048 0.029 0.000 1.435 94 H CB 0.648 30.427 29.762 0.028 0.000 1.428 94 H HN 0.348 nan 8.280 nan 0.000 0.590 95 V N 2.942 122.919 119.914 0.105 0.000 2.233 95 V HA -0.357 3.764 4.120 0.002 0.000 0.252 95 V C 1.720 177.857 176.094 0.071 0.000 1.063 95 V CA 2.334 64.674 62.300 0.067 0.000 1.032 95 V CB -0.447 31.402 31.823 0.044 0.000 0.645 95 V HN 0.799 nan 8.190 nan 0.000 0.446 96 E N -0.151 120.097 120.200 0.080 0.000 2.396 96 E HA -0.147 4.204 4.350 0.002 0.000 0.200 96 E C 1.378 178.010 176.600 0.054 0.000 1.023 96 E CA 0.780 57.214 56.400 0.056 0.000 0.857 96 E CB -0.284 29.442 29.700 0.044 0.000 0.775 96 E HN 0.557 nan 8.360 nan 0.000 0.525 97 K N 0.598 121.042 120.400 0.074 0.000 3.095 97 K HA 0.278 4.599 4.320 0.002 0.000 0.220 97 K C -0.787 175.844 176.600 0.052 0.000 1.216 97 K CA -0.101 56.222 56.287 0.061 0.000 1.167 97 K CB 0.155 32.702 32.500 0.078 0.000 1.199 97 K HN 0.015 nan 8.250 nan 0.000 0.458 98 L N 1.119 122.369 121.223 0.045 0.000 2.385 98 L HA 0.273 4.614 4.340 0.002 0.000 0.273 98 L C 0.378 177.269 176.870 0.036 0.000 0.990 98 L CA -1.030 53.835 54.840 0.041 0.000 0.821 98 L CB 1.947 44.034 42.059 0.046 0.000 1.279 98 L HN 0.244 nan 8.230 nan 0.000 0.412 99 T N -1.917 112.656 114.554 0.033 0.000 2.933 99 T HA -0.097 4.254 4.350 0.002 0.000 0.306 99 T C 1.204 175.925 174.700 0.035 0.000 1.045 99 T CA -0.067 62.050 62.100 0.030 0.000 1.143 99 T CB 1.105 69.988 68.868 0.026 0.000 1.003 99 T HN 0.569 nan 8.240 nan 0.000 0.540 100 K N 2.509 122.927 120.400 0.030 0.000 2.242 100 K HA -0.124 4.196 4.320 0.002 0.000 0.206 100 K C 1.953 178.577 176.600 0.040 0.000 1.045 100 K CA 1.749 58.055 56.287 0.032 0.000 0.930 100 K CB -1.147 31.368 32.500 0.026 0.000 0.726 100 K HN 0.979 nan 8.250 nan 0.000 0.462 101 G N -1.433 107.393 108.800 0.044 0.000 3.575 101 G HA2 0.511 4.472 3.960 0.002 0.000 0.273 101 G HA3 0.511 4.472 3.960 0.002 0.000 0.273 101 G C 0.256 175.200 174.900 0.074 0.000 1.053 101 G CA 0.190 45.323 45.100 0.055 0.000 0.803 101 G HN 0.672 nan 8.290 nan 0.000 0.528 102 A N 0.081 122.945 122.820 0.074 0.000 2.425 102 A HA 0.740 5.061 4.320 0.002 0.000 0.242 102 A C 0.461 178.120 177.584 0.124 0.000 1.077 102 A CA 0.625 52.719 52.037 0.095 0.000 0.781 102 A CB 0.586 19.632 19.000 0.076 0.000 1.020 102 A HN 1.285 nan 8.150 nan 0.000 0.494 103 A N 0.982 123.907 122.820 0.175 0.000 2.515 103 A HA 0.662 4.983 4.320 0.002 0.000 0.298 103 A C -0.720 176.981 177.584 0.196 0.000 1.059 103 A CA -0.512 51.628 52.037 0.172 0.000 0.698 103 A CB 0.938 20.023 19.000 0.142 0.000 1.289 103 A HN 0.734 nan 8.150 nan 0.000 0.404 104 I N 1.947 122.587 120.570 0.116 0.000 2.312 104 I HA 0.358 4.529 4.170 0.002 0.000 0.290 104 I C -0.994 175.128 176.117 0.009 0.000 1.008 104 I CA -0.065 61.284 61.300 0.081 0.000 1.226 104 I CB 0.670 38.704 38.000 0.057 0.000 1.371 104 I HN 0.532 nan 8.210 nan 0.000 0.468 105 F N 5.499 125.449 119.950 0.000 0.000 2.399 105 F HA 0.548 5.076 4.527 0.001 0.000 0.328 105 F C -0.287 175.339 175.800 -0.290 0.000 1.084 105 F CA -0.469 57.612 58.000 0.135 0.000 1.053 105 F CB 1.315 40.518 39.000 0.337 0.000 1.209 105 F HN 0.194 nan 8.300 nan 0.000 0.502 106 F N 0.718 120.925 119.950 0.429 0.000 2.612 106 F HA 0.335 4.863 4.527 0.001 0.000 0.332 106 F C -0.595 175.385 175.800 0.301 0.000 1.167 106 F CA -0.783 57.374 58.000 0.262 0.000 0.970 106 F CB 1.405 40.492 39.000 0.143 0.000 1.234 106 F HN 0.355 nan 8.300 nan 0.000 0.453 107 E N 3.426 123.837 120.200 0.351 0.000 2.133 107 E HA 0.253 4.604 4.350 0.002 0.000 0.274 107 E C -1.257 175.457 176.600 0.190 0.000 0.930 107 E CA -0.871 55.707 56.400 0.297 0.000 0.770 107 E CB 2.120 31.943 29.700 0.206 0.000 1.104 107 E HN 0.441 nan 8.360 nan 0.000 0.403 108 F N 3.742 123.749 119.950 0.095 0.000 2.420 108 F HA 0.266 4.794 4.527 0.002 0.000 0.352 108 F C -0.253 175.564 175.800 0.028 0.000 1.108 108 F CA -0.034 57.995 58.000 0.047 0.000 1.162 108 F CB 0.402 39.459 39.000 0.094 0.000 1.118 108 F HN 0.205 nan 8.300 nan 0.000 0.510 109 K N 5.195 125.244 120.400 -0.585 0.000 2.435 109 K HA 0.489 4.810 4.320 0.002 0.000 0.251 109 K C -1.467 174.961 176.600 -0.287 0.000 0.954 109 K CA -0.987 55.078 56.287 -0.369 0.000 0.820 109 K CB 2.433 34.592 32.500 -0.568 0.000 1.292 109 K HN 0.833 nan 8.250 nan 0.000 0.436 110 H N -1.822 117.202 119.070 -0.077 0.000 2.966 110 H HA 0.350 4.906 4.556 0.001 0.000 0.330 110 H C -1.732 173.740 175.328 0.241 0.000 1.292 110 H CA -1.078 55.023 56.048 0.087 0.000 1.127 110 H CB 0.857 30.686 29.762 0.112 0.000 1.863 110 H HN 0.503 nan 8.280 nan 0.000 0.543 111 Y N 1.549 121.949 120.300 0.167 0.000 2.350 111 Y HA 0.312 4.863 4.550 0.002 0.000 0.340 111 Y C -0.426 175.529 175.900 0.092 0.000 1.006 111 Y CA -0.849 57.316 58.100 0.108 0.000 1.166 111 Y CB 0.945 39.472 38.460 0.111 0.000 1.168 111 Y HN 0.546 nan 8.280 nan 0.000 0.502 112 K N 9.135 129.234 120.400 -0.502 0.000 2.263 112 K HA 0.183 4.504 4.320 0.002 0.000 0.282 112 K C -2.030 174.103 176.600 -0.778 0.000 1.089 112 K CA -1.594 54.434 56.287 -0.432 0.000 0.907 112 K CB 1.122 33.484 32.500 -0.230 0.000 1.148 112 K HN 0.504 nan 8.250 nan 0.000 0.470 113 P HA -0.241 nan 4.420 nan 0.000 0.214 113 P C 0.643 177.797 177.300 -0.244 0.000 1.169 113 P CA 1.450 64.379 63.100 -0.286 0.000 0.908 113 P CB 0.316 31.990 31.700 -0.043 0.000 0.791 114 K N -0.450 119.825 120.400 -0.209 0.000 1.973 114 K HA -0.104 4.217 4.320 0.002 0.000 0.210 114 K C 2.060 178.486 176.600 -0.289 0.000 1.045 114 K CA 1.223 57.401 56.287 -0.183 0.000 0.937 114 K CB -0.395 32.027 32.500 -0.130 0.000 0.721 114 K HN -0.069 nan 8.250 nan 0.000 0.438 115 K N 0.771 120.912 120.400 -0.431 0.000 2.160 115 K HA -0.106 4.215 4.320 0.002 0.000 0.206 115 K C 0.266 176.348 176.600 -0.863 0.000 1.047 115 K CA 0.972 56.819 56.287 -0.733 0.000 0.930 115 K CB -0.234 31.583 32.500 -1.138 0.000 0.720 115 K HN 0.254 nan 8.250 nan 0.000 0.450 116 R N -0.409 119.662 120.500 -0.716 0.000 3.305 116 R HA -0.156 4.185 4.340 0.002 0.000 0.268 116 R C -0.506 175.669 176.300 -0.209 0.000 1.087 116 R CA 0.806 56.658 56.100 -0.414 0.000 0.725 116 R CB -2.537 27.671 30.300 -0.153 0.000 1.233 116 R HN 0.393 nan 8.270 nan 0.000 0.416 117 F N -4.647 115.208 119.950 -0.158 0.000 2.817 117 F HA 0.556 5.083 4.527 0.001 0.000 0.317 117 F C -0.415 175.361 175.800 -0.039 0.000 1.168 117 F CA -1.497 56.503 58.000 0.000 0.000 0.911 117 F CB 1.182 40.182 39.000 0.001 0.000 1.337 117 F HN -0.226 nan 8.300 nan 0.000 0.464 118 T N 1.645 116.423 114.554 0.372 0.000 2.845 118 T HA 0.555 4.906 4.350 0.002 0.000 0.288 118 T C -0.362 174.335 174.700 -0.005 0.000 0.980 118 T CA -0.480 61.736 62.100 0.194 0.000 1.071 118 T CB 1.312 70.315 68.868 0.225 0.000 0.941 118 T HN 0.821 nan 8.240 nan 0.000 0.487 119 S N 1.362 117.004 115.700 -0.096 0.000 2.570 119 S HA 0.608 5.079 4.470 0.002 0.000 0.286 119 S C -0.531 174.024 174.600 -0.075 0.000 1.099 119 S CA -0.934 57.185 58.200 -0.134 0.000 0.913 119 S CB 1.522 64.655 63.200 -0.112 0.000 1.085 119 S HN 0.485 nan 8.310 nan 0.000 0.480 120 T N 2.556 117.109 114.554 -0.002 0.000 2.728 120 T HA 0.322 4.673 4.350 0.002 0.000 0.296 120 T C 0.976 175.792 174.700 0.193 0.000 0.940 120 T CA -0.535 61.621 62.100 0.093 0.000 1.013 120 T CB 1.215 70.123 68.868 0.066 0.000 0.912 120 T HN 0.759 nan 8.240 nan 0.000 0.484 121 K N 1.521 122.137 120.400 0.360 0.000 2.044 121 K HA 0.053 4.374 4.320 0.002 0.000 0.204 121 K C 0.761 177.515 176.600 0.257 0.000 1.049 121 K CA 0.786 57.296 56.287 0.371 0.000 0.945 121 K CB 0.144 32.941 32.500 0.495 0.000 0.724 121 K HN 0.888 nan 8.250 nan 0.000 0.440 122 C N -2.449 117.024 119.300 0.289 0.000 3.314 122 C HA 0.749 5.209 4.460 0.002 0.000 0.344 122 C C -1.202 174.016 174.990 0.380 0.000 1.461 122 C CA -1.626 57.542 59.018 0.250 0.000 1.249 122 C CB 0.659 28.422 27.740 0.038 0.000 1.632 122 C HN 0.343 nan 8.230 nan 0.000 0.452 123 F N -0.901 119.148 119.950 0.164 0.000 2.685 123 F HA 0.993 5.521 4.527 0.001 0.000 0.315 123 F C -0.516 175.439 175.800 0.259 0.000 1.126 123 F CA -0.659 57.486 58.000 0.242 0.000 0.950 123 F CB 1.153 40.311 39.000 0.264 0.000 1.360 123 F HN 1.320 nan 8.300 nan 0.000 0.469 124 A N 1.435 124.506 122.820 0.417 0.000 2.572 124 A HA 0.907 5.228 4.320 0.002 0.000 0.295 124 A C -1.905 175.975 177.584 0.493 0.000 1.072 124 A CA -0.626 51.544 52.037 0.222 0.000 0.691 124 A CB 1.565 20.571 19.000 0.010 0.000 1.291 124 A HN 1.536 nan 8.150 nan 0.000 0.404 125 F N -0.689 119.325 119.950 0.106 0.000 2.654 125 F HA 0.817 5.345 4.527 0.001 0.000 0.308 125 F C -0.910 174.878 175.800 -0.021 0.000 1.108 125 F CA -1.259 56.687 58.000 -0.090 0.000 0.957 125 F CB 1.403 39.941 39.000 -0.769 0.000 1.309 125 F HN 0.681 nan 8.300 nan 0.000 0.446 126 M N 0.973 120.608 119.600 0.059 0.000 2.465 126 M HA 0.659 5.140 4.480 0.002 0.000 0.316 126 M C -1.059 175.301 176.300 0.100 0.000 1.121 126 M CA -0.719 54.577 55.300 -0.007 0.000 0.934 126 M CB 2.310 34.934 32.600 0.041 0.000 1.692 126 M HN 0.529 nan 8.290 nan 0.000 0.444 127 E N 1.930 122.177 120.200 0.079 0.000 2.342 127 E HA 0.209 4.560 4.350 0.002 0.000 0.257 127 E C 0.531 177.174 176.600 0.071 0.000 1.150 127 E CA -0.443 56.023 56.400 0.110 0.000 0.926 127 E CB 0.750 30.510 29.700 0.099 0.000 1.074 127 E HN 0.785 nan 8.360 nan 0.000 0.449 128 M N 1.371 121.014 119.600 0.070 0.000 2.065 128 M HA -0.171 4.310 4.480 0.002 0.000 0.259 128 M C 1.170 177.489 176.300 0.033 0.000 1.069 128 M CA 1.699 57.031 55.300 0.052 0.000 1.110 128 M CB -1.442 31.188 32.600 0.050 0.000 1.328 128 M HN 0.450 nan 8.290 nan 0.000 0.405 129 D N -0.570 119.847 120.400 0.028 0.000 2.368 129 D HA -0.106 4.535 4.640 0.002 0.000 0.250 129 D C 0.980 177.281 176.300 0.001 0.000 1.142 129 D CA 0.568 54.577 54.000 0.014 0.000 0.925 129 D CB -0.578 40.230 40.800 0.013 0.000 0.896 129 D HN 0.510 nan 8.370 nan 0.000 0.525 130 E N -0.239 119.962 120.200 0.002 0.000 2.465 130 E HA 0.165 4.516 4.350 0.002 0.000 0.209 130 E C 0.535 177.124 176.600 -0.019 0.000 0.951 130 E CA -0.312 56.076 56.400 -0.019 0.000 0.997 130 E CB 0.670 30.354 29.700 -0.027 0.000 1.025 130 E HN 0.366 nan 8.360 nan 0.000 0.500 131 I N 3.994 124.564 120.570 -0.000 0.000 2.680 131 I HA -0.069 4.102 4.170 0.002 0.000 0.286 131 I C -0.005 176.100 176.117 -0.019 0.000 1.144 131 I CA 0.729 62.028 61.300 -0.001 0.000 1.370 131 I CB -0.322 37.685 38.000 0.012 0.000 1.420 131 I HN -0.009 nan 8.210 nan 0.000 0.540 132 K N 7.916 128.293 120.400 -0.038 0.000 2.523 132 K HA 0.593 4.914 4.320 0.002 0.000 0.257 132 K C -3.004 173.556 176.600 -0.067 0.000 0.932 132 K CA -1.872 54.387 56.287 -0.048 0.000 0.812 132 K CB 1.935 34.403 32.500 -0.054 0.000 1.326 132 K HN 0.029 nan 8.250 nan 0.000 0.433 133 P HA 0.200 nan 4.420 nan 0.000 0.266 133 P C 0.131 177.358 177.300 -0.122 0.000 1.195 133 P CA 0.819 63.882 63.100 -0.061 0.000 0.768 133 P CB 0.759 32.444 31.700 -0.026 0.000 0.838 134 G N 2.718 111.378 108.800 -0.233 0.000 2.479 134 G HA2 -0.015 3.946 3.960 0.002 0.000 0.686 134 G HA3 -0.015 3.946 3.960 0.002 0.000 0.686 134 G C -3.328 171.144 174.900 -0.714 0.000 1.295 134 G CA -0.876 43.953 45.100 -0.451 0.000 0.922 134 G HN 0.527 nan 8.290 nan 0.000 0.582 135 P HA 0.618 nan 4.420 nan 0.000 0.274 135 P C -0.425 176.724 177.300 -0.251 0.000 1.237 135 P CA -0.231 62.620 63.100 -0.414 0.000 0.793 135 P CB 1.733 33.329 31.700 -0.174 0.000 0.977 136 I N 1.023 121.470 120.570 -0.205 0.000 2.722 136 I HA 0.327 4.498 4.170 0.002 0.000 0.292 136 I C -1.358 174.598 176.117 -0.269 0.000 1.267 136 I CA -1.198 59.972 61.300 -0.217 0.000 1.036 136 I CB 2.326 40.214 38.000 -0.187 0.000 1.281 136 I HN 0.132 nan 8.210 nan 0.000 0.423 137 V N 5.985 125.692 119.914 -0.345 0.000 2.407 137 V HA 0.646 4.767 4.120 0.002 0.000 0.291 137 V C -0.497 175.353 176.094 -0.407 0.000 1.018 137 V CA -0.394 61.620 62.300 -0.477 0.000 0.842 137 V CB 1.195 32.595 31.823 -0.704 0.000 0.996 137 V HN 0.556 nan 8.190 nan 0.000 0.426 138 I N 4.450 124.837 120.570 -0.305 0.000 2.607 138 I HA 0.542 4.713 4.170 0.002 0.000 0.305 138 I C 0.455 176.532 176.117 -0.067 0.000 0.995 138 I CA -0.749 60.411 61.300 -0.232 0.000 1.148 138 I CB 1.965 39.792 38.000 -0.289 0.000 1.323 138 I HN 0.821 nan 8.210 nan 0.000 0.461 139 E N 5.844 125.978 120.200 -0.110 0.000 2.342 139 E HA 0.427 4.778 4.350 0.002 0.000 0.257 139 E C -1.236 175.011 176.600 -0.588 0.000 1.150 139 E CA -0.458 55.795 56.400 -0.244 0.000 0.926 139 E CB 1.454 30.968 29.700 -0.309 0.000 1.074 139 E HN 0.456 nan 8.360 nan 0.000 0.449 140 L N 1.462 122.285 121.223 -0.666 0.000 2.322 140 L HA 0.398 4.739 4.340 0.002 0.000 0.281 140 L C -0.837 175.540 176.870 -0.822 0.000 1.014 140 L CA -1.084 53.362 54.840 -0.658 0.000 0.815 140 L CB 0.768 42.590 42.059 -0.395 0.000 1.247 140 L HN 0.479 nan 8.230 nan 0.000 0.421 141 Y N 1.235 121.205 120.300 -0.550 0.000 2.457 141 Y HA 0.381 4.932 4.550 0.001 0.000 0.333 141 Y C 0.323 176.011 175.900 -0.352 0.000 1.119 141 Y CA -1.063 56.685 58.100 -0.585 0.000 1.143 141 Y CB 1.271 39.148 38.460 -0.972 0.000 1.230 141 Y HN 0.388 nan 8.280 nan 0.000 0.469 142 K N 1.857 122.325 120.400 0.114 0.000 2.355 142 K HA 0.144 4.465 4.320 0.002 0.000 0.270 142 K C -0.211 176.623 176.600 0.390 0.000 1.003 142 K CA -0.680 55.722 56.287 0.191 0.000 0.957 142 K CB 0.521 33.104 32.500 0.138 0.000 0.939 142 K HN 0.510 nan 8.250 nan 0.000 0.482 143 K N 2.079 122.656 120.400 0.295 0.000 2.138 143 K HA 0.238 4.559 4.320 0.002 0.000 0.251 143 K C -2.332 174.342 176.600 0.125 0.000 1.015 143 K CA -1.334 55.087 56.287 0.224 0.000 0.917 143 K CB -0.503 32.085 32.500 0.147 0.000 1.021 143 K HN 0.277 nan 8.250 nan 0.000 0.485 144 P HA 0.031 nan 4.420 nan 0.000 0.272 144 P C -0.745 176.429 177.300 -0.210 0.000 1.230 144 P CA -0.350 62.711 63.100 -0.065 0.000 0.788 144 P CB 0.391 32.039 31.700 -0.087 0.000 0.949 145 T N 1.444 115.702 114.554 -0.494 0.000 2.884 145 T HA 0.105 4.456 4.350 0.002 0.000 0.298 145 T C 0.053 174.121 174.700 -1.052 0.000 0.998 145 T CA 0.224 61.580 62.100 -1.240 0.000 1.124 145 T CB -0.016 67.982 68.868 -1.451 0.000 0.931 145 T HN 0.397 nan 8.240 nan 0.000 0.531 146 D N 1.846 121.616 120.400 -1.049 0.000 2.485 146 D HA 0.265 4.906 4.640 0.002 0.000 0.229 146 D C 0.218 176.200 176.300 -0.531 0.000 1.101 146 D CA -0.839 52.843 54.000 -0.530 0.000 0.906 146 D CB -0.122 40.540 40.800 -0.229 0.000 1.019 146 D HN 0.334 nan 8.370 nan 0.000 0.516 147 F N 1.650 121.311 119.950 -0.481 0.000 2.494 147 F HA 0.015 4.543 4.527 0.002 0.000 0.298 147 F C 1.997 177.654 175.800 -0.239 0.000 1.106 147 F CA 0.831 58.437 58.000 -0.657 0.000 1.452 147 F CB -0.003 38.587 39.000 -0.683 0.000 1.085 147 F HN 0.306 nan 8.300 nan 0.000 0.569 148 K N 0.089 120.477 120.400 -0.020 0.000 2.374 148 K HA 0.101 4.422 4.320 0.002 0.000 0.196 148 K C 0.057 176.641 176.600 -0.028 0.000 1.023 148 K CA -0.143 56.145 56.287 0.001 0.000 1.103 148 K CB 0.124 32.612 32.500 -0.019 0.000 0.848 148 K HN 0.078 nan 8.250 nan 0.000 0.528 149 R N 1.091 121.546 120.500 -0.075 0.000 3.038 149 R HA -0.199 4.142 4.340 0.002 0.000 0.242 149 R C 0.174 176.417 176.300 -0.095 0.000 0.866 149 R CA 0.446 56.447 56.100 -0.165 0.000 0.601 149 R CB -1.286 28.733 30.300 -0.470 0.000 1.107 149 R HN 0.018 nan 8.270 nan 0.000 0.492 150 K N 0.671 121.034 120.400 -0.062 0.000 2.399 150 K HA 0.181 4.502 4.320 0.002 0.000 0.196 150 K C 0.226 176.806 176.600 -0.033 0.000 1.117 150 K CA 0.712 56.976 56.287 -0.037 0.000 0.965 150 K CB 0.647 33.130 32.500 -0.029 0.000 0.983 150 K HN 0.278 nan 8.250 nan 0.000 0.531 151 K N 1.291 121.670 120.400 -0.036 0.000 2.545 151 K HA 0.455 4.775 4.320 0.002 0.000 0.252 151 K C -0.965 175.623 176.600 -0.019 0.000 0.948 151 K CA -0.322 55.951 56.287 -0.025 0.000 0.827 151 K CB 1.814 34.306 32.500 -0.013 0.000 1.128 151 K HN -0.102 nan 8.250 nan 0.000 0.429 152 L N 2.699 123.883 121.223 -0.065 0.000 2.385 152 L HA 0.402 4.743 4.340 0.002 0.000 0.273 152 L C -0.548 176.295 176.870 -0.047 0.000 0.990 152 L CA -1.041 53.718 54.840 -0.136 0.000 0.821 152 L CB 2.046 43.767 42.059 -0.563 0.000 1.279 152 L HN 0.319 nan 8.230 nan 0.000 0.412 153 Q N 3.275 123.119 119.800 0.073 0.000 2.357 153 Q HA 0.370 4.711 4.340 0.002 0.000 0.266 153 Q C -0.691 175.430 176.000 0.201 0.000 1.021 153 Q CA -0.956 54.914 55.803 0.111 0.000 0.784 153 Q CB 2.618 31.411 28.738 0.092 0.000 1.243 153 Q HN 0.453 nan 8.270 nan 0.000 0.465 154 L N 3.103 124.451 121.223 0.207 0.000 2.525 154 L HA -0.111 4.230 4.340 0.002 0.000 0.278 154 L C 1.050 177.926 176.870 0.010 0.000 1.218 154 L CA 0.430 55.359 54.840 0.149 0.000 0.878 154 L CB 0.323 42.427 42.059 0.076 0.000 1.127 154 L HN 0.706 nan 8.230 nan 0.000 0.492 155 L N 3.616 124.781 121.223 -0.096 0.000 2.093 155 L HA 0.097 4.438 4.340 0.002 0.000 0.208 155 L C 0.846 177.642 176.870 -0.122 0.000 1.085 155 L CA 1.771 56.543 54.840 -0.112 0.000 0.755 155 L CB -0.128 41.822 42.059 -0.182 0.000 0.904 155 L HN 0.846 nan 8.230 nan 0.000 0.435 156 T N -2.641 111.814 114.554 -0.165 0.000 2.827 156 T HA 0.202 4.553 4.350 0.002 0.000 0.328 156 T C 0.091 174.685 174.700 -0.176 0.000 1.598 156 T CA -0.640 61.367 62.100 -0.155 0.000 1.043 156 T CB 1.096 69.854 68.868 -0.183 0.000 1.447 156 T HN 0.094 nan 8.240 nan 0.000 0.491 157 K N 0.702 121.023 120.400 -0.130 0.000 2.379 157 K HA 0.213 4.534 4.320 0.002 0.000 0.194 157 K C 0.650 177.164 176.600 -0.142 0.000 1.031 157 K CA 0.010 56.227 56.287 -0.116 0.000 1.037 157 K CB 0.202 32.665 32.500 -0.061 0.000 0.824 157 K HN 0.374 nan 8.250 nan 0.000 0.516 158 K N 2.137 122.442 120.400 -0.158 0.000 2.494 158 K HA -0.026 4.295 4.320 0.002 0.000 0.273 158 K C -2.183 174.279 176.600 -0.229 0.000 0.970 158 K CA -0.768 55.428 56.287 -0.151 0.000 0.963 158 K CB 0.172 32.582 32.500 -0.150 0.000 0.913 158 K HN -0.053 nan 8.250 nan 0.000 0.502 159 P HA 0.106 nan 4.420 nan 0.000 0.220 159 P C -0.975 176.292 177.300 -0.055 0.000 1.806 159 P CA 0.272 63.354 63.100 -0.029 0.000 0.976 159 P CB -0.162 31.628 31.700 0.150 0.000 1.952 160 L N 2.454 123.454 121.223 -0.371 0.000 2.366 160 L HA 0.441 4.781 4.340 0.002 0.000 0.266 160 L C -0.204 176.423 176.870 -0.405 0.000 1.010 160 L CA -0.856 53.811 54.840 -0.288 0.000 0.879 160 L CB 0.568 42.398 42.059 -0.381 0.000 1.228 160 L HN 0.087 nan 8.230 nan 0.000 0.439 161 Y N 1.736 122.051 120.300 0.025 0.000 2.654 161 Y HA 0.545 5.096 4.550 0.001 0.000 0.327 161 Y C -0.109 175.801 175.900 0.016 0.000 1.122 161 Y CA -1.011 57.040 58.100 -0.082 0.000 1.227 161 Y CB 1.564 39.891 38.460 -0.222 0.000 1.370 161 Y HN 0.287 nan 8.280 nan 0.000 0.528 162 L N 1.423 122.680 121.223 0.058 0.000 2.264 162 L HA 0.419 4.760 4.340 0.002 0.000 0.289 162 L C -1.394 175.430 176.870 -0.077 0.000 1.044 162 L CA -0.527 54.317 54.840 0.006 0.000 0.807 162 L CB -0.026 41.937 42.059 -0.162 0.000 1.192 162 L HN 0.482 nan 8.230 nan 0.000 0.425 163 H N 5.756 124.793 119.070 -0.055 0.000 2.597 163 H HA 0.630 5.187 4.556 0.001 0.000 0.303 163 H C -0.637 174.641 175.328 -0.084 0.000 1.057 163 H CA -0.257 55.753 56.048 -0.064 0.000 1.261 163 H CB 0.801 30.550 29.762 -0.021 0.000 1.397 163 H HN 0.580 nan 8.280 nan 0.000 0.461 164 L N 2.003 123.190 121.223 -0.060 0.000 2.279 164 L HA 0.539 4.880 4.340 0.002 0.000 0.262 164 L C -0.291 176.599 176.870 0.033 0.000 1.019 164 L CA -0.993 53.818 54.840 -0.049 0.000 0.823 164 L CB 1.872 43.814 42.059 -0.196 0.000 1.358 164 L HN 0.578 nan 8.230 nan 0.000 0.432 165 H N 1.073 120.133 119.070 -0.018 0.000 2.966 165 H HA 0.376 4.934 4.556 0.002 0.000 0.347 165 H C -1.663 173.670 175.328 0.008 0.000 1.048 165 H CA -0.503 55.542 56.048 -0.004 0.000 1.295 165 H CB 2.038 31.810 29.762 0.017 0.000 1.744 165 H HN 0.605 nan 8.280 nan 0.000 0.513 166 Q N 2.194 122.005 119.800 0.018 0.000 2.235 166 Q HA 0.536 4.877 4.340 0.002 0.000 0.256 166 Q C -0.737 175.346 176.000 0.138 0.000 0.951 166 Q CA -0.958 54.892 55.803 0.077 0.000 0.890 166 Q CB 2.097 30.820 28.738 -0.024 0.000 1.279 166 Q HN 0.486 nan 8.270 nan 0.000 0.444 167 S N 1.948 117.689 115.700 0.068 0.000 2.672 167 S HA 0.479 4.950 4.470 0.002 0.000 0.291 167 S C -1.349 173.080 174.600 -0.286 0.000 1.145 167 S CA -0.626 57.571 58.200 -0.004 0.000 1.013 167 S CB 0.807 64.077 63.200 0.117 0.000 1.017 167 S HN 0.304 nan 8.310 nan 0.000 0.487 168 L N 4.891 125.949 121.223 -0.275 0.000 2.313 168 L HA 0.503 4.844 4.340 0.002 0.000 0.283 168 L C -0.304 176.370 176.870 -0.327 0.000 1.013 168 L CA -0.334 54.296 54.840 -0.350 0.000 0.816 168 L CB 0.915 42.896 42.059 -0.130 0.000 1.236 168 L HN 0.642 nan 8.230 nan 0.000 0.419 169 H N 3.309 122.407 119.070 0.046 0.000 2.457 169 H HA 0.545 5.103 4.556 0.003 0.000 0.335 169 H C -0.099 175.261 175.328 0.053 0.000 1.115 169 H CA -0.894 55.181 56.048 0.046 0.000 1.219 169 H CB 1.376 31.164 29.762 0.043 0.000 1.471 169 H HN 0.444 nan 8.280 nan 0.000 0.491 170 K N 0.000 120.493 120.400 0.156 0.000 2.780 170 K HA 0.000 4.321 4.320 0.002 0.000 0.191 170 K CA 0.000 56.349 56.287 0.103 0.000 0.838 170 K CB 0.000 32.566 32.500 0.110 0.000 1.064 170 K HN 0.000 nan 8.250 nan 0.000 0.543