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 2gyc_1_E DATA FIRST_RESID 5 DATA SEQUENCE KAPVVVPAGV DVKINGQVIT IKGKNGELTR TLNDAVEVKH ADNTLTFGPR DATA SEQUENCE DGYADGWAQA GTARALLNSM VIGVTEGFTK KLQLVGVGYR AAVKGNVINL DATA SEQUENCE SLGFSHPVDH QLPAGITAEC PTQTEIVLKG ADKQVIGQVA ADLRAYRRPE DATA SEQUENCE PYKGKGVRYA DEVVRTK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.588 176.600 -0.019 0.000 0.988 5 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 5 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 6 A N 3.839 126.659 122.820 0.001 0.000 2.664 6 A HA 0.490 4.810 4.320 -0.000 0.000 0.338 6 A C -2.597 174.984 177.584 -0.004 0.000 1.280 6 A CA -1.530 50.483 52.037 -0.042 0.000 0.809 6 A CB 0.081 19.001 19.000 -0.135 0.000 1.114 6 A HN 0.280 nan 8.150 nan 0.000 0.479 7 P HA 0.191 nan 4.420 nan 0.000 0.264 7 P C -0.527 176.778 177.300 0.008 0.000 1.193 7 P CA 0.313 63.422 63.100 0.015 0.000 0.763 7 P CB 0.957 32.662 31.700 0.009 0.000 0.810 8 V N 4.843 124.770 119.914 0.021 0.000 2.325 8 V HA 0.138 4.258 4.120 -0.000 0.000 0.280 8 V C 0.405 176.517 176.094 0.030 0.000 1.016 8 V CA -0.874 61.435 62.300 0.014 0.000 0.818 8 V CB 1.386 33.212 31.823 0.005 0.000 1.019 8 V HN 0.434 nan 8.190 nan 0.000 0.434 9 V N 4.274 124.201 119.914 0.021 0.000 2.872 9 V HA 0.533 4.653 4.120 -0.000 0.000 0.307 9 V C 0.279 176.392 176.094 0.032 0.000 1.072 9 V CA -0.173 62.142 62.300 0.027 0.000 1.148 9 V CB 1.218 33.050 31.823 0.015 0.000 0.954 9 V HN 0.787 nan 8.190 nan 0.000 0.490 10 V N 1.429 121.371 119.914 0.047 0.000 2.513 10 V HA 0.710 4.830 4.120 -0.000 0.000 0.299 10 V C -1.944 174.166 176.094 0.028 0.000 1.035 10 V CA -2.088 60.237 62.300 0.042 0.000 0.889 10 V CB 0.550 32.417 31.823 0.074 0.000 0.988 10 V HN 0.906 nan 8.190 nan 0.000 0.440 11 P HA 0.239 nan 4.420 nan 0.000 0.271 11 P C 0.935 178.241 177.300 0.010 0.000 1.233 11 P CA 0.430 63.533 63.100 0.005 0.000 0.795 11 P CB 0.582 32.279 31.700 -0.005 0.000 0.936 12 A N 1.256 124.080 122.820 0.006 0.000 2.015 12 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 12 A C 1.786 179.373 177.584 0.005 0.000 1.163 12 A CA 1.632 53.673 52.037 0.007 0.000 0.646 12 A CB -1.194 17.809 19.000 0.004 0.000 0.806 12 A HN 0.635 nan 8.150 nan 0.000 0.448 13 G N -0.582 108.218 108.800 -0.001 0.000 3.591 13 G HA2 0.450 4.410 3.960 -0.000 0.000 0.282 13 G HA3 0.450 4.410 3.960 -0.000 0.000 0.282 13 G C -0.413 174.483 174.900 -0.006 0.000 1.238 13 G CA 0.098 45.195 45.100 -0.004 0.000 0.993 13 G HN 0.196 nan 8.290 nan 0.000 0.542 14 V N 0.469 120.382 119.914 -0.002 0.000 2.638 14 V HA 0.418 4.538 4.120 -0.000 0.000 0.306 14 V C -1.525 174.566 176.094 -0.006 0.000 1.052 14 V CA -1.049 61.246 62.300 -0.008 0.000 0.885 14 V CB 2.365 34.182 31.823 -0.010 0.000 0.999 14 V HN 0.137 nan 8.190 nan 0.000 0.424 15 D N 3.553 123.940 120.400 -0.022 0.000 2.505 15 D HA 0.476 5.116 4.640 -0.000 0.000 0.250 15 D C -0.556 175.689 176.300 -0.091 0.000 1.164 15 D CA -0.075 53.906 54.000 -0.032 0.000 0.870 15 D CB 2.624 43.418 40.800 -0.010 0.000 1.160 15 D HN 0.495 nan 8.370 nan 0.000 0.549 16 V N -0.405 119.383 119.914 -0.210 0.000 2.581 16 V HA 0.723 4.843 4.120 -0.000 0.000 0.303 16 V C -0.537 175.321 176.094 -0.394 0.000 1.041 16 V CA -0.643 61.477 62.300 -0.299 0.000 0.907 16 V CB 2.531 34.144 31.823 -0.350 0.000 0.994 16 V HN 0.185 nan 8.190 nan 0.000 0.442 17 K N 4.667 124.948 120.400 -0.198 0.000 2.427 17 K HA 0.622 4.942 4.320 -0.000 0.000 0.252 17 K C -1.429 175.138 176.600 -0.055 0.000 0.931 17 K CA -0.499 55.729 56.287 -0.099 0.000 0.793 17 K CB 2.750 35.230 32.500 -0.034 0.000 1.211 17 K HN 0.791 nan 8.250 nan 0.000 0.426 18 I N 2.554 123.121 120.570 -0.004 0.000 2.509 18 I HA 0.381 4.551 4.170 -0.000 0.000 0.293 18 I C -1.284 174.847 176.117 0.023 0.000 1.020 18 I CA -0.492 60.816 61.300 0.014 0.000 1.088 18 I CB 1.448 39.471 38.000 0.037 0.000 1.267 18 I HN 0.504 nan 8.210 nan 0.000 0.430 19 N N 6.021 124.730 118.700 0.015 0.000 2.690 19 N HA 0.439 5.179 4.740 -0.000 0.000 0.255 19 N C 0.298 175.814 175.510 0.011 0.000 1.195 19 N CA 0.356 53.414 53.050 0.013 0.000 0.790 19 N CB 1.651 40.144 38.487 0.010 0.000 1.216 19 N HN 1.014 nan 8.380 nan 0.000 0.528 20 G N 2.095 110.902 108.800 0.011 0.000 2.972 20 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.265 20 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.265 20 G C 0.211 175.116 174.900 0.009 0.000 1.506 20 G CA -0.045 45.059 45.100 0.007 0.000 1.016 20 G HN 0.425 nan 8.290 nan 0.000 0.563 21 Q N 0.068 119.875 119.800 0.011 0.000 2.217 21 Q HA 0.568 4.908 4.340 -0.000 0.000 0.217 21 Q C 0.377 176.388 176.000 0.019 0.000 0.844 21 Q CA 0.278 56.090 55.803 0.015 0.000 0.957 21 Q CB 1.505 30.252 28.738 0.015 0.000 1.127 21 Q HN 0.547 nan 8.270 nan 0.000 0.503 22 V N 1.480 121.403 119.914 0.014 0.000 2.427 22 V HA 0.444 4.564 4.120 -0.000 0.000 0.286 22 V C -0.231 175.869 176.094 0.010 0.000 1.034 22 V CA -0.569 61.738 62.300 0.012 0.000 0.893 22 V CB 1.549 33.377 31.823 0.008 0.000 0.982 22 V HN 0.170 nan 8.190 nan 0.000 0.452 23 I N 3.796 124.371 120.570 0.007 0.000 2.410 23 I HA 0.402 4.572 4.170 -0.000 0.000 0.286 23 I C -0.164 175.945 176.117 -0.013 0.000 1.009 23 I CA -0.138 61.160 61.300 -0.003 0.000 1.111 23 I CB 2.057 40.061 38.000 0.007 0.000 1.262 23 I HN 0.516 nan 8.210 nan 0.000 0.443 24 T N 6.708 121.245 114.554 -0.028 0.000 2.797 24 T HA 0.462 4.812 4.350 -0.000 0.000 0.279 24 T C -0.383 174.289 174.700 -0.047 0.000 0.991 24 T CA -0.374 61.709 62.100 -0.027 0.000 0.979 24 T CB 1.841 70.697 68.868 -0.020 0.000 0.943 24 T HN 0.268 nan 8.240 nan 0.000 0.444 25 I N 3.524 124.074 120.570 -0.032 0.000 2.404 25 I HA 0.515 4.685 4.170 -0.000 0.000 0.293 25 I C -0.604 175.499 176.117 -0.024 0.000 0.992 25 I CA -0.846 60.431 61.300 -0.039 0.000 1.149 25 I CB 1.173 39.158 38.000 -0.024 0.000 1.315 25 I HN 0.610 nan 8.210 nan 0.000 0.446 26 K N 4.854 125.236 120.400 -0.029 0.000 2.281 26 K HA 0.840 5.160 4.320 -0.000 0.000 0.242 26 K C -0.201 176.391 176.600 -0.014 0.000 0.971 26 K CA -0.737 55.540 56.287 -0.017 0.000 0.834 26 K CB 2.524 35.014 32.500 -0.017 0.000 1.181 26 K HN 0.827 nan 8.250 nan 0.000 0.435 27 G N 0.652 109.447 108.800 -0.009 0.000 2.619 27 G HA2 0.090 4.050 3.960 -0.000 0.000 0.146 27 G HA3 0.090 4.050 3.960 -0.000 0.000 0.146 27 G C -0.442 174.454 174.900 -0.007 0.000 1.192 27 G CA -0.419 44.675 45.100 -0.010 0.000 1.063 27 G HN 0.448 nan 8.290 nan 0.000 0.538 28 K N -0.339 120.055 120.400 -0.010 0.000 2.161 28 K HA 0.133 4.453 4.320 -0.000 0.000 0.205 28 K C 2.103 178.700 176.600 -0.005 0.000 1.035 28 K CA 0.661 56.943 56.287 -0.008 0.000 0.970 28 K CB -0.184 32.309 32.500 -0.012 0.000 0.866 28 K HN 0.269 nan 8.250 nan 0.000 0.461 29 N N 0.340 119.035 118.700 -0.008 0.000 2.061 29 N HA -0.133 4.606 4.740 -0.000 0.000 0.193 29 N C 0.522 176.039 175.510 0.011 0.000 1.030 29 N CA 1.879 54.929 53.050 -0.001 0.000 0.856 29 N CB 0.135 38.617 38.487 -0.008 0.000 1.023 29 N HN 0.304 nan 8.380 nan 0.000 0.424 30 G N -1.914 106.893 108.800 0.012 0.000 2.356 30 G HA2 0.270 4.230 3.960 -0.000 0.000 0.281 30 G HA3 0.270 4.230 3.960 -0.000 0.000 0.281 30 G C -1.848 173.062 174.900 0.016 0.000 1.246 30 G CA -0.716 44.395 45.100 0.017 0.000 0.889 30 G HN 0.180 nan 8.290 nan 0.000 0.486 31 E N -1.006 119.205 120.200 0.018 0.000 2.288 31 E HA 0.641 4.991 4.350 -0.000 0.000 0.268 31 E C -1.705 174.908 176.600 0.020 0.000 0.885 31 E CA -0.804 55.604 56.400 0.013 0.000 0.767 31 E CB 3.021 32.725 29.700 0.006 0.000 1.220 31 E HN 0.411 nan 8.360 nan 0.000 0.427 32 L N 1.291 122.525 121.223 0.018 0.000 2.482 32 L HA 0.383 4.723 4.340 -0.000 0.000 0.269 32 L C -1.291 175.585 176.870 0.010 0.000 0.967 32 L CA -0.061 54.791 54.840 0.021 0.000 0.851 32 L CB 2.101 44.183 42.059 0.039 0.000 1.242 32 L HN 0.456 nan 8.230 nan 0.000 0.404 33 T N 5.113 119.671 114.554 0.007 0.000 2.767 33 T HA 0.632 4.982 4.350 -0.000 0.000 0.284 33 T C -0.413 174.289 174.700 0.005 0.000 0.973 33 T CA -0.387 61.715 62.100 0.003 0.000 0.996 33 T CB 1.115 69.984 68.868 0.002 0.000 0.927 33 T HN 0.584 nan 8.240 nan 0.000 0.456 34 R N 1.594 122.098 120.500 0.006 0.000 2.795 34 R HA 0.647 4.987 4.340 -0.000 0.000 0.275 34 R C -0.874 175.434 176.300 0.013 0.000 0.981 34 R CA -0.710 55.395 56.100 0.008 0.000 0.917 34 R CB 1.588 31.894 30.300 0.009 0.000 1.202 34 R HN 0.744 nan 8.270 nan 0.000 0.469 35 T N 0.971 115.534 114.554 0.016 0.000 2.792 35 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 35 T C -0.323 174.396 174.700 0.032 0.000 0.990 35 T CA -0.786 61.327 62.100 0.022 0.000 0.960 35 T CB 0.897 69.775 68.868 0.017 0.000 0.939 35 T HN 0.325 nan 8.240 nan 0.000 0.439 36 L N 3.796 125.046 121.223 0.045 0.000 2.417 36 L HA 0.473 4.812 4.340 -0.000 0.000 0.259 36 L C 0.045 176.954 176.870 0.064 0.000 1.023 36 L CA -0.623 54.258 54.840 0.068 0.000 0.901 36 L CB 0.883 43.007 42.059 0.108 0.000 1.227 36 L HN 0.786 nan 8.230 nan 0.000 0.454 37 N N 2.379 121.109 118.700 0.051 0.000 2.476 37 N HA 0.398 5.138 4.740 -0.000 0.000 0.257 37 N C -1.406 174.133 175.510 0.048 0.000 0.970 37 N CA -0.307 52.767 53.050 0.039 0.000 0.938 37 N CB 1.332 39.835 38.487 0.027 0.000 1.144 37 N HN 0.525 nan 8.380 nan 0.000 0.500 38 D N 1.155 121.581 120.400 0.044 0.000 2.946 38 D HA 0.151 4.791 4.640 -0.000 0.000 0.337 38 D C -0.567 175.754 176.300 0.036 0.000 1.332 38 D CA -0.481 53.554 54.000 0.058 0.000 0.935 38 D CB 0.689 41.547 40.800 0.098 0.000 1.440 38 D HN 0.434 nan 8.370 nan 0.000 0.540 39 A N 0.560 123.421 122.820 0.067 0.000 2.916 39 A HA 0.449 4.769 4.320 -0.000 0.000 0.254 39 A C -0.106 177.477 177.584 -0.001 0.000 1.544 39 A CA 0.097 52.168 52.037 0.056 0.000 1.224 39 A CB -0.470 18.608 19.000 0.130 0.000 1.012 39 A HN 0.168 nan 8.150 nan 0.000 0.636 40 V N -0.884 118.976 119.914 -0.089 0.000 3.120 40 V HA 0.454 4.574 4.120 -0.000 0.000 0.303 40 V C -1.280 174.665 176.094 -0.249 0.000 1.238 40 V CA -0.782 61.364 62.300 -0.258 0.000 1.008 40 V CB 2.188 33.660 31.823 -0.584 0.000 1.064 40 V HN 0.525 nan 8.190 nan 0.000 0.434 41 E N 3.765 123.805 120.200 -0.266 0.000 2.092 41 E HA 0.556 4.906 4.350 -0.000 0.000 0.271 41 E C -0.871 175.612 176.600 -0.195 0.000 0.919 41 E CA -0.660 55.636 56.400 -0.173 0.000 0.760 41 E CB 1.728 31.362 29.700 -0.110 0.000 1.106 41 E HN 0.808 nan 8.360 nan 0.000 0.408 42 V N 2.520 122.362 119.914 -0.119 0.000 2.368 42 V HA 0.504 4.624 4.120 -0.000 0.000 0.266 42 V C -0.235 175.868 176.094 0.015 0.000 1.045 42 V CA -0.627 61.654 62.300 -0.031 0.000 0.899 42 V CB 0.867 32.733 31.823 0.071 0.000 1.006 42 V HN 0.575 nan 8.190 nan 0.000 0.470 43 K N 3.247 123.665 120.400 0.029 0.000 2.328 43 K HA 0.537 4.857 4.320 -0.000 0.000 0.246 43 K C -1.302 175.362 176.600 0.107 0.000 0.955 43 K CA -0.932 55.385 56.287 0.051 0.000 0.817 43 K CB 1.883 34.391 32.500 0.012 0.000 1.208 43 K HN 0.996 nan 8.250 nan 0.000 0.432 44 H N 1.203 120.277 119.070 0.008 0.000 2.511 44 H HA 0.528 5.084 4.556 -0.000 0.000 0.328 44 H C -1.260 174.071 175.328 0.006 0.000 1.044 44 H CA -0.329 55.726 56.048 0.011 0.000 1.212 44 H CB 1.337 31.106 29.762 0.011 0.000 1.428 44 H HN 0.683 nan 8.280 nan 0.000 0.483 45 A N 3.532 126.088 122.820 -0.440 0.000 2.279 45 A HA 0.199 4.519 4.320 -0.000 0.000 0.303 45 A C 0.881 178.094 177.584 -0.618 0.000 1.108 45 A CA -0.392 51.412 52.037 -0.388 0.000 0.830 45 A CB 0.432 19.326 19.000 -0.176 0.000 1.106 45 A HN 0.945 nan 8.150 nan 0.000 0.493 46 D N 0.459 120.663 120.400 -0.326 0.000 2.357 46 D HA -0.120 4.520 4.640 -0.000 0.000 0.216 46 D C 0.203 176.423 176.300 -0.133 0.000 0.973 46 D CA 1.369 55.244 54.000 -0.210 0.000 0.912 46 D CB 0.179 40.920 40.800 -0.097 0.000 0.900 46 D HN 0.565 nan 8.370 nan 0.000 0.501 47 N N -1.080 117.541 118.700 -0.132 0.000 1.986 47 N HA 0.019 4.758 4.740 -0.000 0.000 0.227 47 N C -0.592 174.915 175.510 -0.006 0.000 1.387 47 N CA 0.116 53.145 53.050 -0.035 0.000 0.810 47 N CB 1.849 40.322 38.487 -0.024 0.000 1.140 47 N HN -0.083 nan 8.380 nan 0.000 0.504 48 T N 1.034 115.565 114.554 -0.038 0.000 3.047 48 T HA 0.198 4.547 4.350 -0.000 0.000 0.340 48 T C -1.512 173.224 174.700 0.060 0.000 1.421 48 T CA -0.520 61.596 62.100 0.026 0.000 1.090 48 T CB 2.416 71.288 68.868 0.007 0.000 1.292 48 T HN -0.131 nan 8.240 nan 0.000 0.480 49 L N 3.604 124.910 121.223 0.140 0.000 2.265 49 L HA 0.540 4.880 4.340 -0.000 0.000 0.288 49 L C -0.200 176.733 176.870 0.106 0.000 1.058 49 L CA 0.210 55.154 54.840 0.174 0.000 0.809 49 L CB 0.534 42.693 42.059 0.165 0.000 1.179 49 L HN 0.748 nan 8.230 nan 0.000 0.429 50 T N 5.817 120.427 114.554 0.093 0.000 2.907 50 T HA 0.469 4.819 4.350 -0.000 0.000 0.284 50 T C -0.894 173.890 174.700 0.139 0.000 1.004 50 T CA -0.157 61.993 62.100 0.082 0.000 1.063 50 T CB 1.262 70.149 68.868 0.031 0.000 0.992 50 T HN 0.412 nan 8.240 nan 0.000 0.483 51 F N 1.522 121.446 119.950 -0.043 0.000 2.831 51 F HA 0.581 5.108 4.527 -0.000 0.000 0.346 51 F C -0.412 175.336 175.800 -0.085 0.000 1.224 51 F CA -0.480 57.485 58.000 -0.059 0.000 1.048 51 F CB 1.169 40.126 39.000 -0.073 0.000 1.339 51 F HN 0.713 nan 8.300 nan 0.000 0.514 52 G N 6.106 114.770 108.800 -0.226 0.000 2.160 52 G HA2 0.487 4.447 3.960 -0.000 0.000 0.288 52 G HA3 0.487 4.447 3.960 -0.000 0.000 0.288 52 G C -3.127 171.658 174.900 -0.191 0.000 1.335 52 G CA -1.012 44.014 45.100 -0.123 0.000 1.249 52 G HN 0.432 nan 8.290 nan 0.000 0.614 53 P HA 0.245 nan 4.420 nan 0.000 0.291 53 P C 1.140 178.428 177.300 -0.021 0.000 1.287 53 P CA -0.399 62.637 63.100 -0.106 0.000 0.767 53 P CB 1.062 32.750 31.700 -0.020 0.000 1.290 54 R N -0.583 119.935 120.500 0.030 0.000 2.142 54 R HA 0.071 4.411 4.340 -0.000 0.000 0.204 54 R C -0.054 176.299 176.300 0.087 0.000 1.059 54 R CA 0.507 56.631 56.100 0.040 0.000 1.055 54 R CB 0.162 30.476 30.300 0.024 0.000 0.976 54 R HN 0.461 nan 8.270 nan 0.000 0.483 55 D N -1.080 119.415 120.400 0.158 0.000 2.340 55 D HA 0.193 4.833 4.640 -0.000 0.000 0.251 55 D C 0.075 176.554 176.300 0.298 0.000 1.080 55 D CA -0.055 54.085 54.000 0.234 0.000 0.971 55 D CB 1.663 42.621 40.800 0.263 0.000 1.137 55 D HN 0.369 nan 8.370 nan 0.000 0.475 56 G N 0.492 109.467 108.800 0.291 0.000 3.899 56 G HA2 0.140 4.100 3.960 -0.000 0.000 0.293 56 G HA3 0.140 4.100 3.960 -0.000 0.000 0.293 56 G C 0.033 175.079 174.900 0.245 0.000 1.054 56 G CA -0.376 44.869 45.100 0.242 0.000 0.846 56 G HN 0.359 nan 8.290 nan 0.000 0.525 57 Y N -1.233 119.135 120.300 0.113 0.000 2.550 57 Y HA 0.539 5.089 4.550 -0.000 0.000 0.343 57 Y C 1.430 177.407 175.900 0.128 0.000 1.245 57 Y CA -1.240 56.917 58.100 0.094 0.000 1.462 57 Y CB 0.311 38.812 38.460 0.069 0.000 1.340 57 Y HN 0.028 nan 8.280 nan 0.000 0.604 58 A N 1.710 124.592 122.820 0.104 0.000 1.884 58 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 58 A C 1.836 179.394 177.584 -0.044 0.000 1.197 58 A CA 2.206 54.258 52.037 0.026 0.000 0.637 58 A CB -1.040 17.987 19.000 0.045 0.000 0.827 58 A HN 0.928 nan 8.150 nan 0.000 0.450 59 D N -0.706 119.684 120.400 -0.016 0.000 2.265 59 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 59 D C 1.867 177.944 176.300 -0.371 0.000 0.977 59 D CA 1.300 55.280 54.000 -0.032 0.000 0.871 59 D CB -0.413 40.540 40.800 0.255 0.000 0.925 59 D HN 0.531 nan 8.370 nan 0.000 0.485 60 G N -0.288 107.800 108.800 -1.187 0.000 2.464 60 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 60 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 60 G C 1.338 176.077 174.900 -0.267 0.000 1.138 60 G CA -0.091 44.349 45.100 -1.100 0.000 0.793 60 G HN 0.254 nan 8.290 nan 0.000 0.539 61 W N 1.517 122.639 121.300 -0.297 0.000 2.539 61 W HA 0.249 4.909 4.660 -0.000 0.000 0.281 61 W C 2.358 178.818 176.519 -0.099 0.000 1.220 61 W CA 0.882 58.151 57.345 -0.127 0.000 1.332 61 W CB -0.252 29.151 29.460 -0.097 0.000 1.095 61 W HN 0.274 nan 8.180 nan 0.000 0.571 62 A N 1.569 124.511 122.820 0.203 0.000 1.908 62 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 62 A C 1.965 179.575 177.584 0.042 0.000 1.181 62 A CA 2.415 54.529 52.037 0.129 0.000 0.627 62 A CB -1.058 17.985 19.000 0.071 0.000 0.818 62 A HN 0.625 nan 8.150 nan 0.000 0.445 63 Q N -1.181 118.629 119.800 0.015 0.000 2.378 63 Q HA 0.239 4.579 4.340 -0.000 0.000 0.205 63 Q C 1.856 177.804 176.000 -0.086 0.000 0.954 63 Q CA 1.028 56.839 55.803 0.013 0.000 0.901 63 Q CB -0.350 28.440 28.738 0.085 0.000 0.981 63 Q HN 0.498 nan 8.270 nan 0.000 0.483 64 A N 1.514 124.234 122.820 -0.166 0.000 1.970 64 A HA 0.125 4.445 4.320 -0.000 0.000 0.216 64 A C 2.281 179.540 177.584 -0.540 0.000 1.170 64 A CA 1.022 52.748 52.037 -0.518 0.000 0.645 64 A CB -0.814 17.919 19.000 -0.445 0.000 0.816 64 A HN 0.511 nan 8.150 nan 0.000 0.447 65 G N -1.276 107.356 108.800 -0.281 0.000 2.394 65 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.215 65 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.215 65 G C 1.664 176.472 174.900 -0.153 0.000 1.165 65 G CA 1.680 46.685 45.100 -0.159 0.000 0.784 65 G HN 0.459 nan 8.290 nan 0.000 0.535 66 T N 0.699 115.176 114.554 -0.130 0.000 2.857 66 T HA 0.143 4.492 4.350 -0.000 0.000 0.266 66 T C 2.672 177.282 174.700 -0.151 0.000 1.048 66 T CA 1.875 63.914 62.100 -0.101 0.000 1.139 66 T CB -0.399 68.436 68.868 -0.055 0.000 0.874 66 T HN 0.270 nan 8.240 nan 0.000 0.455 67 A N 1.707 124.368 122.820 -0.264 0.000 1.858 67 A HA -0.061 4.258 4.320 -0.000 0.000 0.216 67 A C 2.427 179.828 177.584 -0.305 0.000 1.190 67 A CA 1.943 53.787 52.037 -0.322 0.000 0.617 67 A CB -0.799 17.795 19.000 -0.676 0.000 0.827 67 A HN 0.582 nan 8.150 nan 0.000 0.443 68 R N -0.441 119.825 120.500 -0.389 0.000 2.120 68 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 68 R C 2.221 178.438 176.300 -0.139 0.000 1.123 68 R CA 1.417 57.363 56.100 -0.257 0.000 0.975 68 R CB -0.363 29.779 30.300 -0.263 0.000 0.866 68 R HN 0.460 nan 8.270 nan 0.000 0.446 69 A N 1.058 123.806 122.820 -0.121 0.000 1.873 69 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 69 A C 2.181 179.742 177.584 -0.038 0.000 1.186 69 A CA 1.015 53.015 52.037 -0.061 0.000 0.616 69 A CB -0.516 18.455 19.000 -0.048 0.000 0.823 69 A HN 0.318 nan 8.150 nan 0.000 0.442 70 L N -0.952 120.242 121.223 -0.049 0.000 2.042 70 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 70 L C 2.591 179.456 176.870 -0.010 0.000 1.076 70 L CA 1.316 56.143 54.840 -0.022 0.000 0.749 70 L CB -0.632 41.409 42.059 -0.029 0.000 0.893 70 L HN 0.462 nan 8.230 nan 0.000 0.432 71 L N 0.410 121.614 121.223 -0.031 0.000 2.017 71 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 71 L C 2.363 179.229 176.870 -0.006 0.000 1.073 71 L CA 1.821 56.651 54.840 -0.017 0.000 0.745 71 L CB -0.962 41.079 42.059 -0.030 0.000 0.894 71 L HN 0.301 nan 8.230 nan 0.000 0.432 72 N N -0.921 117.770 118.700 -0.015 0.000 2.223 72 N HA -0.162 4.578 4.740 -0.000 0.000 0.185 72 N C 1.648 177.168 175.510 0.018 0.000 1.016 72 N CA 1.465 54.512 53.050 -0.006 0.000 0.863 72 N CB 0.072 38.550 38.487 -0.015 0.000 0.983 72 N HN 0.454 nan 8.380 nan 0.000 0.429 73 S N 0.429 116.155 115.700 0.043 0.000 2.406 73 S HA 0.071 4.541 4.470 -0.000 0.000 0.228 73 S C 1.950 176.642 174.600 0.154 0.000 1.020 73 S CA 0.622 58.891 58.200 0.115 0.000 0.965 73 S CB -0.004 63.268 63.200 0.119 0.000 0.798 73 S HN 0.402 nan 8.310 nan 0.000 0.488 74 M N 0.629 120.282 119.600 0.089 0.000 2.492 74 M HA 0.019 4.499 4.480 -0.000 0.000 0.262 74 M C 1.690 178.016 176.300 0.044 0.000 1.090 74 M CA 0.684 56.034 55.300 0.083 0.000 1.110 74 M CB -0.281 32.345 32.600 0.043 0.000 1.407 74 M HN 0.153 nan 8.290 nan 0.000 0.470 75 V N 0.185 120.109 119.914 0.016 0.000 2.379 75 V HA -0.169 3.951 4.120 -0.000 0.000 0.243 75 V C 2.216 178.283 176.094 -0.045 0.000 1.035 75 V CA 1.083 63.375 62.300 -0.013 0.000 1.035 75 V CB -0.413 31.401 31.823 -0.015 0.000 0.673 75 V HN 0.433 nan 8.190 nan 0.000 0.457 76 I N 1.668 122.198 120.570 -0.068 0.000 2.394 76 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 76 I C 2.168 178.108 176.117 -0.295 0.000 1.136 76 I CA 1.896 63.102 61.300 -0.157 0.000 1.425 76 I CB -0.994 36.907 38.000 -0.164 0.000 1.079 76 I HN 0.384 nan 8.210 nan 0.000 0.425 77 G N -0.228 108.411 108.800 -0.268 0.000 2.776 77 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.209 77 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.209 77 G C 1.419 176.270 174.900 -0.082 0.000 1.145 77 G CA 0.695 45.600 45.100 -0.324 0.000 0.791 77 G HN 0.386 nan 8.290 nan 0.000 0.530 78 V N 0.240 120.114 119.914 -0.066 0.000 3.570 78 V HA 0.016 4.136 4.120 -0.000 0.000 0.257 78 V C 2.737 178.800 176.094 -0.051 0.000 1.272 78 V CA 1.693 63.975 62.300 -0.030 0.000 1.079 78 V CB 0.440 32.258 31.823 -0.009 0.000 0.829 78 V HN 0.505 nan 8.190 nan 0.000 0.454 79 T N -1.677 112.830 114.554 -0.077 0.000 2.953 79 T HA 0.035 4.385 4.350 -0.000 0.000 0.247 79 T C 1.536 176.184 174.700 -0.087 0.000 1.029 79 T CA 1.072 63.131 62.100 -0.069 0.000 1.144 79 T CB 0.172 69.002 68.868 -0.063 0.000 0.870 79 T HN 0.355 nan 8.240 nan 0.000 0.446 80 E N 0.774 120.891 120.200 -0.138 0.000 2.256 80 E HA 0.513 4.863 4.350 -0.000 0.000 0.198 80 E C 1.159 177.645 176.600 -0.190 0.000 0.908 80 E CA 0.817 57.128 56.400 -0.149 0.000 0.915 80 E CB 0.228 29.829 29.700 -0.165 0.000 0.890 80 E HN 0.753 nan 8.360 nan 0.000 0.484 81 G N -0.100 108.501 108.800 -0.332 0.000 2.685 81 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.387 81 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.387 81 G C -0.973 173.583 174.900 -0.574 0.000 1.324 81 G CA -0.583 44.297 45.100 -0.366 0.000 0.878 81 G HN 0.051 nan 8.290 nan 0.000 0.527 82 F N 0.175 120.122 119.950 -0.005 0.000 2.507 82 F HA 0.761 5.288 4.527 -0.000 0.000 0.325 82 F C 0.676 176.473 175.800 -0.004 0.000 1.116 82 F CA -0.091 57.906 58.000 -0.005 0.000 0.930 82 F CB 2.742 41.738 39.000 -0.006 0.000 1.146 82 F HN 0.665 nan 8.300 nan 0.000 0.447 83 T N 3.066 117.708 114.554 0.146 0.000 3.193 83 T HA 0.429 4.779 4.350 -0.000 0.000 0.332 83 T C -1.482 173.257 174.700 0.065 0.000 1.208 83 T CA -0.818 61.333 62.100 0.086 0.000 1.080 83 T CB 0.788 69.683 68.868 0.044 0.000 1.180 83 T HN 0.631 nan 8.240 nan 0.000 0.469 84 K N 3.625 124.056 120.400 0.052 0.000 2.323 84 K HA 0.526 4.845 4.320 -0.000 0.000 0.259 84 K C -0.617 175.998 176.600 0.025 0.000 0.947 84 K CA -1.204 55.105 56.287 0.037 0.000 0.819 84 K CB 1.460 33.980 32.500 0.032 0.000 1.109 84 K HN 0.256 nan 8.250 nan 0.000 0.429 85 K N 3.581 123.994 120.400 0.021 0.000 2.253 85 K HA 0.356 4.676 4.320 -0.000 0.000 0.277 85 K C -0.544 176.065 176.600 0.015 0.000 1.053 85 K CA -0.671 55.626 56.287 0.017 0.000 0.892 85 K CB 0.638 33.146 32.500 0.014 0.000 1.102 85 K HN 0.316 nan 8.250 nan 0.000 0.469 86 L N 2.145 123.377 121.223 0.015 0.000 2.333 86 L HA 0.431 4.771 4.340 -0.000 0.000 0.269 86 L C -0.009 176.871 176.870 0.018 0.000 1.010 86 L CA -0.536 54.314 54.840 0.016 0.000 0.818 86 L CB 1.768 43.836 42.059 0.014 0.000 1.306 86 L HN 0.531 nan 8.230 nan 0.000 0.430 87 Q N 2.698 122.510 119.800 0.020 0.000 2.347 87 Q HA 0.735 5.075 4.340 -0.000 0.000 0.271 87 Q C -1.387 174.630 176.000 0.028 0.000 1.064 87 Q CA -1.059 54.757 55.803 0.022 0.000 0.800 87 Q CB 2.553 31.304 28.738 0.021 0.000 1.304 87 Q HN 0.447 nan 8.270 nan 0.000 0.438 88 L N 0.306 121.546 121.223 0.029 0.000 2.343 88 L HA 0.847 5.187 4.340 -0.000 0.000 0.275 88 L C -0.748 176.144 176.870 0.038 0.000 1.056 88 L CA -0.968 53.894 54.840 0.036 0.000 0.804 88 L CB 0.847 42.927 42.059 0.036 0.000 1.203 88 L HN 0.620 nan 8.230 nan 0.000 0.440 89 V N 0.557 120.500 119.914 0.048 0.000 2.971 89 V HA 0.929 5.049 4.120 -0.000 0.000 0.309 89 V C 0.135 176.267 176.094 0.062 0.000 1.130 89 V CA -0.255 62.076 62.300 0.051 0.000 0.964 89 V CB 2.015 33.877 31.823 0.064 0.000 1.029 89 V HN 1.230 nan 8.190 nan 0.000 0.427 90 G N 1.472 110.300 108.800 0.047 0.000 2.505 90 G HA2 0.504 4.464 3.960 -0.000 0.000 0.292 90 G HA3 0.504 4.464 3.960 -0.000 0.000 0.292 90 G C -1.508 173.404 174.900 0.021 0.000 1.332 90 G CA -0.397 44.735 45.100 0.054 0.000 1.286 90 G HN 0.561 nan 8.290 nan 0.000 0.606 91 V N 3.195 123.112 119.914 0.005 0.000 2.299 91 V HA 0.698 4.818 4.120 -0.000 0.000 0.255 91 V C 1.217 177.315 176.094 0.007 0.000 1.100 91 V CA 1.308 63.574 62.300 -0.057 0.000 0.938 91 V CB -0.219 31.483 31.823 -0.201 0.000 1.139 91 V HN 1.733 nan 8.190 nan 0.000 0.490 92 G N 4.458 113.264 108.800 0.010 0.000 1.801 92 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.203 92 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.203 92 G C -0.606 174.284 174.900 -0.017 0.000 2.274 92 G CA -0.587 44.536 45.100 0.038 0.000 1.481 92 G HN 0.367 nan 8.290 nan 0.000 0.471 93 Y N 3.343 123.615 120.300 -0.045 0.000 2.385 93 Y HA 0.671 5.221 4.550 -0.000 0.000 0.341 93 Y C 1.126 177.010 175.900 -0.028 0.000 0.965 93 Y CA -0.712 57.364 58.100 -0.040 0.000 1.180 93 Y CB 0.901 39.327 38.460 -0.058 0.000 1.139 93 Y HN 0.249 nan 8.280 nan 0.000 0.502 94 R N 2.181 122.725 120.500 0.072 0.000 2.502 94 R HA 0.314 4.654 4.340 -0.000 0.000 0.292 94 R C 0.013 176.355 176.300 0.070 0.000 0.998 94 R CA -0.094 56.036 56.100 0.051 0.000 1.056 94 R CB 0.381 30.692 30.300 0.018 0.000 0.939 94 R HN 0.752 nan 8.270 nan 0.000 0.411 95 A N 2.985 125.843 122.820 0.063 0.000 2.376 95 A HA 0.376 4.695 4.320 -0.000 0.000 0.298 95 A C 0.333 177.947 177.584 0.049 0.000 1.271 95 A CA -0.445 51.629 52.037 0.062 0.000 0.926 95 A CB 0.508 19.546 19.000 0.063 0.000 1.141 95 A HN 0.799 nan 8.150 nan 0.000 0.539 96 A N 3.145 125.993 122.820 0.048 0.000 2.457 96 A HA 0.444 4.763 4.320 -0.000 0.000 0.298 96 A C 0.200 177.804 177.584 0.034 0.000 1.288 96 A CA -0.123 51.936 52.037 0.037 0.000 0.956 96 A CB -0.266 18.755 19.000 0.035 0.000 1.135 96 A HN 1.582 nan 8.150 nan 0.000 0.535 97 V N 4.898 124.830 119.914 0.031 0.000 2.368 97 V HA 0.365 4.485 4.120 -0.000 0.000 0.266 97 V C 0.013 176.121 176.094 0.022 0.000 1.045 97 V CA -0.215 62.102 62.300 0.028 0.000 0.899 97 V CB 0.446 32.288 31.823 0.030 0.000 1.006 97 V HN 0.881 nan 8.190 nan 0.000 0.470 98 K N 4.312 124.724 120.400 0.019 0.000 2.238 98 K HA 0.548 4.867 4.320 -0.000 0.000 0.239 98 K C 1.218 177.826 176.600 0.014 0.000 0.987 98 K CA -0.254 56.041 56.287 0.014 0.000 0.857 98 K CB 1.520 34.026 32.500 0.011 0.000 1.154 98 K HN 0.634 nan 8.250 nan 0.000 0.439 99 G N 0.667 109.474 108.800 0.012 0.000 2.586 99 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 99 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 99 G C 0.645 175.552 174.900 0.013 0.000 1.128 99 G CA 0.731 45.839 45.100 0.014 0.000 0.774 99 G HN 0.486 nan 8.290 nan 0.000 0.543 100 N N -0.798 117.906 118.700 0.008 0.000 2.652 100 N HA 0.141 4.881 4.740 -0.000 0.000 0.226 100 N C -0.004 175.504 175.510 -0.003 0.000 1.023 100 N CA 0.574 53.625 53.050 0.001 0.000 1.126 100 N CB 0.598 39.082 38.487 -0.005 0.000 1.476 100 N HN 0.063 nan 8.380 nan 0.000 0.537 101 V N 2.038 121.947 119.914 -0.009 0.000 2.888 101 V HA 0.357 4.477 4.120 -0.000 0.000 0.309 101 V C -0.694 175.398 176.094 -0.004 0.000 1.114 101 V CA -1.108 61.181 62.300 -0.018 0.000 0.940 101 V CB 2.390 34.186 31.823 -0.045 0.000 1.021 101 V HN 0.212 nan 8.190 nan 0.000 0.426 102 I N 1.599 122.170 120.570 0.002 0.000 2.581 102 I HA 0.667 4.837 4.170 -0.000 0.000 0.288 102 I C -0.146 175.988 176.117 0.028 0.000 1.047 102 I CA 0.395 61.708 61.300 0.022 0.000 1.374 102 I CB 0.340 38.363 38.000 0.038 0.000 1.423 102 I HN 0.617 nan 8.210 nan 0.000 0.549 103 N N 3.729 122.455 118.700 0.043 0.000 2.509 103 N HA 0.691 5.431 4.740 -0.000 0.000 0.280 103 N C -0.913 174.641 175.510 0.073 0.000 1.306 103 N CA -0.856 52.229 53.050 0.057 0.000 0.782 103 N CB 1.384 39.900 38.487 0.047 0.000 1.493 103 N HN 0.768 nan 8.380 nan 0.000 0.498 104 L N -0.844 120.430 121.223 0.086 0.000 3.634 104 L HA -0.211 4.129 4.340 -0.000 0.000 0.423 104 L C -0.564 176.340 176.870 0.056 0.000 1.253 104 L CA 0.139 55.027 54.840 0.080 0.000 0.885 104 L CB -2.239 39.881 42.059 0.102 0.000 1.789 104 L HN 0.629 nan 8.230 nan 0.000 0.904 105 S N -0.432 115.314 115.700 0.077 0.000 2.448 105 S HA 0.566 5.035 4.470 -0.000 0.000 0.279 105 S C 1.175 175.691 174.600 -0.140 0.000 1.195 105 S CA -0.264 57.975 58.200 0.066 0.000 1.051 105 S CB 1.571 64.881 63.200 0.184 0.000 0.948 105 S HN 0.433 nan 8.310 nan 0.000 0.493 106 L N 1.755 122.847 121.223 -0.220 0.000 4.739 106 L HA -0.300 4.040 4.340 -0.000 0.000 0.437 106 L C 1.450 177.836 176.870 -0.808 0.000 1.117 106 L CA 0.768 55.314 54.840 -0.490 0.000 0.970 106 L CB -1.997 39.651 42.059 -0.686 0.000 1.965 106 L HN 1.260 nan 8.230 nan 0.000 0.872 107 G N -2.141 106.272 108.800 -0.647 0.000 2.159 107 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.227 107 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.227 107 G C 0.045 174.704 174.900 -0.401 0.000 0.986 107 G CA -0.018 44.638 45.100 -0.740 0.000 0.651 107 G HN 0.151 nan 8.290 nan 0.000 0.523 108 F N 2.044 121.926 119.950 -0.113 0.000 2.459 108 F HA 0.449 4.976 4.527 -0.000 0.000 0.346 108 F C 2.010 177.800 175.800 -0.016 0.000 1.128 108 F CA -0.059 57.909 58.000 -0.054 0.000 1.268 108 F CB 1.120 40.109 39.000 -0.018 0.000 1.161 108 F HN 0.178 nan 8.300 nan 0.000 0.583 109 S N 1.596 117.418 115.700 0.203 0.000 2.349 109 S HA -0.125 4.344 4.470 -0.000 0.000 0.216 109 S C 0.723 175.440 174.600 0.195 0.000 1.033 109 S CA 0.699 58.975 58.200 0.126 0.000 1.021 109 S CB -0.918 62.302 63.200 0.033 0.000 0.968 109 S HN 0.646 nan 8.310 nan 0.000 0.426 110 H N 3.773 122.875 119.070 0.053 0.000 2.732 110 H HA 0.307 4.863 4.556 -0.000 0.000 0.351 110 H C -2.070 173.275 175.328 0.028 0.000 1.090 110 H CA -1.714 54.346 56.048 0.021 0.000 1.431 110 H CB 0.595 30.349 29.762 -0.014 0.000 1.447 110 H HN 0.446 nan 8.280 nan 0.000 0.582 111 P HA 0.092 nan 4.420 nan 0.000 0.278 111 P C -0.931 176.339 177.300 -0.050 0.000 1.258 111 P CA -0.438 62.669 63.100 0.012 0.000 0.811 111 P CB 1.507 33.191 31.700 -0.027 0.000 1.063 112 V N 1.592 121.469 119.914 -0.062 0.000 2.495 112 V HA 0.374 4.494 4.120 -0.000 0.000 0.298 112 V C 0.068 176.024 176.094 -0.231 0.000 1.031 112 V CA -0.281 61.913 62.300 -0.178 0.000 0.871 112 V CB 1.232 32.982 31.823 -0.122 0.000 0.988 112 V HN 0.776 nan 8.190 nan 0.000 0.432 113 D N 1.301 121.480 120.400 -0.369 0.000 2.614 113 D HA 0.608 5.248 4.640 -0.000 0.000 0.264 113 D C -0.854 175.277 176.300 -0.282 0.000 1.092 113 D CA -0.620 53.233 54.000 -0.244 0.000 1.071 113 D CB 1.576 42.291 40.800 -0.142 0.000 1.443 113 D HN 0.542 nan 8.370 nan 0.000 0.528 114 H N -0.196 118.803 119.070 -0.118 0.000 3.154 114 H HA 0.174 4.730 4.556 -0.000 0.000 0.330 114 H C -1.410 173.941 175.328 0.039 0.000 1.033 114 H CA -0.508 55.570 56.048 0.050 0.000 1.393 114 H CB 1.529 31.456 29.762 0.275 0.000 1.951 114 H HN 0.641 nan 8.280 nan 0.000 0.466 115 Q N 4.466 124.232 119.800 -0.056 0.000 2.304 115 Q HA 0.051 4.391 4.340 -0.000 0.000 0.301 115 Q C -0.433 175.690 176.000 0.206 0.000 1.063 115 Q CA -0.146 55.676 55.803 0.030 0.000 0.947 115 Q CB 0.585 29.282 28.738 -0.067 0.000 1.201 115 Q HN 0.598 nan 8.270 nan 0.000 0.389 116 L N 8.082 129.383 121.223 0.130 0.000 2.325 116 L HA 0.388 4.728 4.340 -0.000 0.000 0.284 116 L C -1.950 174.969 176.870 0.083 0.000 1.089 116 L CA -1.688 53.221 54.840 0.115 0.000 0.836 116 L CB 0.667 42.766 42.059 0.066 0.000 1.184 116 L HN 0.646 nan 8.230 nan 0.000 0.444 117 P HA 0.296 nan 4.420 nan 0.000 0.274 117 P C 0.137 177.455 177.300 0.030 0.000 1.237 117 P CA 0.278 63.413 63.100 0.058 0.000 0.793 117 P CB 1.299 33.041 31.700 0.070 0.000 0.977 118 A N 1.856 124.687 122.820 0.017 0.000 5.798 118 A HA -0.039 4.281 4.320 -0.000 0.000 0.300 118 A C 0.664 178.255 177.584 0.011 0.000 1.909 118 A CA 1.094 53.135 52.037 0.008 0.000 0.724 118 A CB -2.169 16.830 19.000 -0.003 0.000 1.265 118 A HN 0.983 nan 8.150 nan 0.000 0.385 119 G N -0.739 108.066 108.800 0.009 0.000 4.040 119 G HA2 0.650 4.610 3.960 -0.000 0.000 0.328 119 G HA3 0.650 4.610 3.960 -0.000 0.000 0.328 119 G C -0.341 174.567 174.900 0.014 0.000 1.503 119 G CA 0.544 45.651 45.100 0.012 0.000 0.909 119 G HN 1.823 nan 8.290 nan 0.000 0.495 120 I N -1.126 119.453 120.570 0.016 0.000 2.646 120 I HA 0.724 4.894 4.170 -0.000 0.000 0.299 120 I C -0.428 175.702 176.117 0.021 0.000 1.036 120 I CA -1.216 60.096 61.300 0.019 0.000 1.074 120 I CB 1.523 39.533 38.000 0.017 0.000 1.258 120 I HN 0.070 nan 8.210 nan 0.000 0.430 121 T N 3.619 118.187 114.554 0.023 0.000 2.832 121 T HA 0.657 5.007 4.350 -0.000 0.000 0.296 121 T C 0.330 175.043 174.700 0.021 0.000 0.968 121 T CA 0.054 62.166 62.100 0.021 0.000 1.107 121 T CB 0.460 69.340 68.868 0.020 0.000 0.916 121 T HN 0.934 nan 8.240 nan 0.000 0.517 122 A N 4.442 127.274 122.820 0.019 0.000 2.812 122 A HA 0.346 4.666 4.320 -0.000 0.000 0.294 122 A C 0.349 177.943 177.584 0.017 0.000 1.014 122 A CA -0.650 51.398 52.037 0.018 0.000 1.024 122 A CB -0.250 18.761 19.000 0.018 0.000 1.162 122 A HN 0.935 nan 8.150 nan 0.000 0.511 123 E N 0.122 120.331 120.200 0.016 0.000 2.585 123 E HA 0.167 4.517 4.350 -0.000 0.000 0.252 123 E C -0.023 176.585 176.600 0.014 0.000 0.981 123 E CA 0.022 56.430 56.400 0.014 0.000 0.943 123 E CB -0.115 29.593 29.700 0.013 0.000 0.923 123 E HN 0.556 nan 8.360 nan 0.000 0.486 124 C N 3.698 123.006 119.300 0.014 0.000 2.321 124 C HA 0.572 5.032 4.460 -0.000 0.000 0.323 124 C C -1.942 173.055 174.990 0.012 0.000 1.191 124 C CA -2.269 56.757 59.018 0.014 0.000 1.455 124 C CB 0.072 27.821 27.740 0.016 0.000 2.083 124 C HN 0.700 nan 8.230 nan 0.000 0.442 125 P HA 0.203 nan 4.420 nan 0.000 0.272 125 P C 0.416 177.722 177.300 0.010 0.000 1.223 125 P CA 0.355 63.461 63.100 0.009 0.000 0.784 125 P CB 0.702 32.407 31.700 0.008 0.000 0.923 126 T N -0.152 114.407 114.554 0.008 0.000 3.826 126 T HA 0.186 4.536 4.350 -0.000 0.000 0.239 126 T C 0.411 175.115 174.700 0.007 0.000 1.007 126 T CA -0.153 61.952 62.100 0.008 0.000 1.171 126 T CB -0.809 68.062 68.868 0.006 0.000 1.153 126 T HN 0.671 nan 8.240 nan 0.000 0.854 127 Q N 0.183 119.988 119.800 0.009 0.000 2.404 127 Q HA 0.333 4.673 4.340 -0.000 0.000 0.417 127 Q C 0.681 176.687 176.000 0.010 0.000 0.524 127 Q CA -0.646 55.161 55.803 0.008 0.000 1.003 127 Q CB 0.106 28.848 28.738 0.007 0.000 0.882 127 Q HN 0.138 nan 8.270 nan 0.000 0.401 128 T N -1.010 113.550 114.554 0.010 0.000 2.985 128 T HA 0.286 4.636 4.350 -0.000 0.000 0.254 128 T C -0.693 174.016 174.700 0.015 0.000 1.021 128 T CA 0.093 62.201 62.100 0.013 0.000 0.957 128 T CB 0.238 69.112 68.868 0.011 0.000 1.047 128 T HN 0.365 nan 8.240 nan 0.000 0.511 129 E N 1.477 121.684 120.200 0.013 0.000 2.207 129 E HA 0.625 4.975 4.350 -0.000 0.000 0.270 129 E C -0.590 176.018 176.600 0.014 0.000 0.927 129 E CA -0.836 55.572 56.400 0.013 0.000 0.799 129 E CB 2.263 31.970 29.700 0.011 0.000 1.172 129 E HN 0.548 nan 8.360 nan 0.000 0.404 130 I N -1.560 119.019 120.570 0.015 0.000 2.969 130 I HA 0.712 4.882 4.170 -0.000 0.000 0.307 130 I C -0.879 175.248 176.117 0.015 0.000 1.149 130 I CA -1.290 60.019 61.300 0.015 0.000 1.008 130 I CB 2.057 40.067 38.000 0.017 0.000 1.232 130 I HN 0.310 nan 8.210 nan 0.000 0.435 131 V N 1.988 121.912 119.914 0.016 0.000 2.709 131 V HA 0.672 4.792 4.120 -0.000 0.000 0.308 131 V C -1.239 174.867 176.094 0.020 0.000 1.062 131 V CA -0.629 61.682 62.300 0.018 0.000 0.901 131 V CB 1.639 33.472 31.823 0.018 0.000 1.003 131 V HN 0.663 nan 8.190 nan 0.000 0.425 132 L N 4.202 125.439 121.223 0.023 0.000 2.433 132 L HA 0.589 4.929 4.340 -0.000 0.000 0.256 132 L C -0.030 176.863 176.870 0.038 0.000 1.063 132 L CA 0.059 54.913 54.840 0.024 0.000 0.922 132 L CB 1.048 43.117 42.059 0.016 0.000 1.238 132 L HN 0.852 nan 8.230 nan 0.000 0.466 133 K N 0.920 121.344 120.400 0.041 0.000 2.123 133 K HA 0.896 5.215 4.320 -0.000 0.000 0.259 133 K C -0.082 176.556 176.600 0.063 0.000 0.960 133 K CA -0.452 55.872 56.287 0.061 0.000 0.872 133 K CB 1.754 34.284 32.500 0.050 0.000 1.079 133 K HN 0.570 nan 8.250 nan 0.000 0.440 134 G N 0.350 109.208 108.800 0.096 0.000 2.606 134 G HA2 0.488 4.448 3.960 -0.000 0.000 0.300 134 G HA3 0.488 4.448 3.960 -0.000 0.000 0.300 134 G C -0.572 174.413 174.900 0.141 0.000 1.360 134 G CA -0.099 45.050 45.100 0.082 0.000 0.783 134 G HN 0.608 nan 8.290 nan 0.000 0.484 135 A N -1.144 121.736 122.820 0.099 0.000 1.901 135 A HA 0.326 4.646 4.320 -0.000 0.000 0.210 135 A C 0.981 178.620 177.584 0.092 0.000 1.208 135 A CA 1.247 53.367 52.037 0.138 0.000 0.644 135 A CB -0.344 18.702 19.000 0.077 0.000 0.863 135 A HN 0.563 nan 8.150 nan 0.000 0.454 136 D N -0.451 119.925 120.400 -0.041 0.000 2.341 136 D HA 0.114 4.754 4.640 -0.000 0.000 0.245 136 D C 0.604 176.644 176.300 -0.432 0.000 1.106 136 D CA 0.052 53.947 54.000 -0.176 0.000 0.905 136 D CB 1.269 42.002 40.800 -0.111 0.000 1.202 136 D HN 0.261 nan 8.370 nan 0.000 0.426 137 K N 1.525 121.525 120.400 -0.667 0.000 2.141 137 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 137 K C 1.988 178.353 176.600 -0.391 0.000 1.045 137 K CA 0.362 56.116 56.287 -0.888 0.000 0.971 137 K CB 0.027 31.886 32.500 -1.069 0.000 0.795 137 K HN 0.507 nan 8.250 nan 0.000 0.459 138 Q N 0.165 119.810 119.800 -0.258 0.000 2.439 138 Q HA -0.076 4.264 4.340 -0.000 0.000 0.211 138 Q C 1.342 177.274 176.000 -0.113 0.000 0.978 138 Q CA 1.062 56.776 55.803 -0.147 0.000 0.897 138 Q CB 0.109 28.785 28.738 -0.103 0.000 0.956 138 Q HN 0.096 nan 8.270 nan 0.000 0.483 139 V N 1.089 120.926 119.914 -0.129 0.000 2.436 139 V HA -0.113 4.007 4.120 -0.000 0.000 0.240 139 V C 2.104 178.155 176.094 -0.073 0.000 1.040 139 V CA 0.987 63.240 62.300 -0.079 0.000 1.052 139 V CB -0.295 31.490 31.823 -0.063 0.000 0.707 139 V HN 0.498 nan 8.190 nan 0.000 0.469 140 I N 1.072 121.584 120.570 -0.095 0.000 2.700 140 I HA 0.045 4.215 4.170 -0.000 0.000 0.261 140 I C 1.997 178.085 176.117 -0.048 0.000 1.219 140 I CA 1.882 63.150 61.300 -0.053 0.000 1.463 140 I CB -1.317 36.668 38.000 -0.025 0.000 1.092 140 I HN 0.124 nan 8.210 nan 0.000 0.452 141 G N -0.256 108.499 108.800 -0.075 0.000 2.662 141 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.212 141 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.212 141 G C 1.523 176.389 174.900 -0.056 0.000 1.141 141 G CA 0.512 45.578 45.100 -0.056 0.000 0.797 141 G HN 0.440 nan 8.290 nan 0.000 0.531 142 Q N 0.330 120.092 119.800 -0.062 0.000 2.061 142 Q HA 0.080 4.420 4.340 -0.000 0.000 0.195 142 Q C 2.416 178.356 176.000 -0.099 0.000 0.967 142 Q CA 1.398 57.162 55.803 -0.065 0.000 0.829 142 Q CB -0.722 27.991 28.738 -0.041 0.000 0.900 142 Q HN 0.113 nan 8.270 nan 0.000 0.450 143 V N 0.578 120.439 119.914 -0.089 0.000 2.469 143 V HA -0.211 3.909 4.120 -0.000 0.000 0.251 143 V C 1.908 177.932 176.094 -0.117 0.000 1.064 143 V CA 2.231 64.457 62.300 -0.124 0.000 1.066 143 V CB -0.723 31.069 31.823 -0.053 0.000 0.667 143 V HN 0.493 nan 8.190 nan 0.000 0.461 144 A N -0.686 122.091 122.820 -0.073 0.000 1.970 144 A HA 0.219 4.539 4.320 -0.000 0.000 0.216 144 A C 2.344 179.892 177.584 -0.060 0.000 1.170 144 A CA 1.559 53.567 52.037 -0.049 0.000 0.645 144 A CB -0.651 18.334 19.000 -0.025 0.000 0.816 144 A HN 0.782 nan 8.150 nan 0.000 0.447 145 A N 0.026 122.800 122.820 -0.077 0.000 1.930 145 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 145 A C 1.712 179.229 177.584 -0.111 0.000 1.176 145 A CA 1.481 53.472 52.037 -0.077 0.000 0.632 145 A CB -0.361 18.596 19.000 -0.071 0.000 0.819 145 A HN 0.439 nan 8.150 nan 0.000 0.445 146 D N -0.206 120.087 120.400 -0.179 0.000 2.178 146 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 146 D C 1.792 178.007 176.300 -0.141 0.000 0.974 146 D CA 1.010 54.855 54.000 -0.259 0.000 0.841 146 D CB -0.242 40.179 40.800 -0.631 0.000 0.953 146 D HN 0.337 nan 8.370 nan 0.000 0.478 147 L N 1.287 122.449 121.223 -0.102 0.000 2.127 147 L HA -0.136 4.203 4.340 -0.000 0.000 0.211 147 L C 2.164 179.056 176.870 0.036 0.000 1.089 147 L CA 1.582 56.423 54.840 0.002 0.000 0.757 147 L CB -0.315 41.737 42.059 -0.010 0.000 0.899 147 L HN -0.136 nan 8.230 nan 0.000 0.434 148 R N -1.204 119.293 120.500 -0.005 0.000 2.140 148 R HA 0.048 4.388 4.340 -0.000 0.000 0.213 148 R C 2.154 178.449 176.300 -0.008 0.000 1.059 148 R CA 0.832 56.935 56.100 0.004 0.000 1.000 148 R CB -0.153 30.140 30.300 -0.012 0.000 0.910 148 R HN 0.421 nan 8.270 nan 0.000 0.455 149 A N 0.648 123.429 122.820 -0.066 0.000 1.873 149 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 149 A C 1.765 179.278 177.584 -0.118 0.000 1.193 149 A CA 1.417 53.369 52.037 -0.142 0.000 0.629 149 A CB -0.962 17.876 19.000 -0.269 0.000 0.826 149 A HN 0.454 nan 8.150 nan 0.000 0.447 150 Y N -0.469 119.842 120.300 0.019 0.000 2.352 150 Y HA -0.054 4.495 4.550 -0.000 0.000 0.292 150 Y C 2.447 178.369 175.900 0.037 0.000 1.136 150 Y CA 1.105 59.225 58.100 0.032 0.000 1.227 150 Y CB -0.079 38.411 38.460 0.050 0.000 0.991 150 Y HN 0.171 nan 8.280 nan 0.000 0.545 151 R N 0.690 121.292 120.500 0.170 0.000 2.316 151 R HA -0.024 4.315 4.340 -0.000 0.000 0.202 151 R C 0.588 176.944 176.300 0.093 0.000 1.029 151 R CA 0.153 56.329 56.100 0.126 0.000 1.018 151 R CB -0.293 30.062 30.300 0.091 0.000 0.888 151 R HN 0.243 nan 8.270 nan 0.000 0.471 152 R N 2.094 122.633 120.500 0.064 0.000 2.234 152 R HA 0.163 4.502 4.340 -0.000 0.000 0.324 152 R C -2.311 174.016 176.300 0.044 0.000 1.054 152 R CA -1.721 54.397 56.100 0.030 0.000 0.912 152 R CB 0.648 30.939 30.300 -0.015 0.000 1.030 152 R HN -0.205 nan 8.270 nan 0.000 0.455 153 P HA -0.093 nan 4.420 nan 0.000 0.253 153 P C -0.139 177.168 177.300 0.012 0.000 1.170 153 P CA 0.328 63.466 63.100 0.064 0.000 0.806 153 P CB 0.604 32.340 31.700 0.060 0.000 0.775 154 E N 3.699 123.905 120.200 0.010 0.000 2.028 154 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 154 E C -0.879 175.690 176.600 -0.051 0.000 0.988 154 E CA 1.190 57.571 56.400 -0.031 0.000 0.799 154 E CB -2.006 27.680 29.700 -0.023 0.000 0.755 154 E HN 0.511 nan 8.360 nan 0.000 0.447 155 P HA -0.088 nan 4.420 nan 0.000 0.272 155 P C -0.338 177.002 177.300 0.067 0.000 1.248 155 P CA 0.255 63.411 63.100 0.093 0.000 0.799 155 P CB 0.124 31.892 31.700 0.113 0.000 0.997 156 Y N -0.049 120.258 120.300 0.013 0.000 3.028 156 Y HA 0.082 4.632 4.550 -0.000 0.000 0.381 156 Y C 0.907 176.817 175.900 0.016 0.000 1.139 156 Y CA 0.159 58.266 58.100 0.011 0.000 2.013 156 Y CB -1.036 37.428 38.460 0.007 0.000 2.146 156 Y HN 0.082 nan 8.280 nan 0.000 0.412 157 K N -0.412 120.051 120.400 0.106 0.000 2.449 157 K HA 0.612 4.932 4.320 -0.000 0.000 0.257 157 K C 0.440 177.062 176.600 0.036 0.000 0.989 157 K CA -0.759 55.575 56.287 0.080 0.000 0.916 157 K CB 1.192 33.746 32.500 0.090 0.000 1.136 157 K HN 0.328 nan 8.250 nan 0.000 0.439 158 G N 3.208 112.024 108.800 0.026 0.000 2.771 158 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.242 158 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.242 158 G C 0.003 174.890 174.900 -0.021 0.000 1.233 158 G CA -0.516 44.583 45.100 -0.002 0.000 0.858 158 G HN 0.826 nan 8.290 nan 0.000 0.591 159 K N -0.661 119.712 120.400 -0.045 0.000 2.679 159 K HA 0.584 4.904 4.320 -0.000 0.000 0.280 159 K C 1.487 178.008 176.600 -0.132 0.000 1.040 159 K CA 0.019 56.256 56.287 -0.083 0.000 1.002 159 K CB -0.261 32.188 32.500 -0.085 0.000 1.276 159 K HN 1.362 nan 8.250 nan 0.000 0.492 160 G N -0.687 107.971 108.800 -0.238 0.000 3.078 160 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.227 160 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.227 160 G C 1.017 175.636 174.900 -0.469 0.000 1.306 160 G CA 0.647 45.543 45.100 -0.340 0.000 0.841 160 G HN 0.600 nan 8.290 nan 0.000 0.530 161 V N 1.913 121.705 119.914 -0.204 0.000 2.788 161 V HA 0.300 4.420 4.120 -0.000 0.000 0.251 161 V C 0.954 177.059 176.094 0.017 0.000 1.068 161 V CA 1.718 63.990 62.300 -0.046 0.000 1.090 161 V CB -0.264 31.569 31.823 0.017 0.000 0.710 161 V HN 0.375 nan 8.190 nan 0.000 0.467 162 R N 0.285 120.745 120.500 -0.067 0.000 2.346 162 R HA 0.250 4.590 4.340 -0.000 0.000 0.309 162 R C 0.203 176.504 176.300 0.002 0.000 1.119 162 R CA -0.307 55.815 56.100 0.037 0.000 1.112 162 R CB 0.260 30.581 30.300 0.035 0.000 1.132 162 R HN 0.445 nan 8.270 nan 0.000 0.538 163 Y N 0.641 120.952 120.300 0.018 0.000 2.314 163 Y HA 0.023 4.573 4.550 -0.000 0.000 0.293 163 Y C 1.595 177.508 175.900 0.022 0.000 1.129 163 Y CA 0.301 58.412 58.100 0.018 0.000 1.201 163 Y CB -0.203 38.267 38.460 0.016 0.000 0.999 163 Y HN 0.462 nan 8.280 nan 0.000 0.541 164 A N 1.481 124.416 122.820 0.192 0.000 2.532 164 A HA 0.158 4.478 4.320 -0.000 0.000 0.269 164 A C -0.481 177.159 177.584 0.094 0.000 1.079 164 A CA 1.046 53.154 52.037 0.118 0.000 0.800 164 A CB -1.053 17.999 19.000 0.087 0.000 1.000 164 A HN 0.445 nan 8.150 nan 0.000 0.522 165 D N 0.944 121.395 120.400 0.084 0.000 2.746 165 D HA 0.148 4.788 4.640 -0.000 0.000 0.211 165 D C -0.855 175.479 176.300 0.057 0.000 1.242 165 D CA -0.346 53.694 54.000 0.066 0.000 0.790 165 D CB 0.782 41.612 40.800 0.051 0.000 1.744 165 D HN 0.514 nan 8.370 nan 0.000 0.520 166 E N 3.551 123.782 120.200 0.051 0.000 1.986 166 E HA 0.423 4.773 4.350 -0.000 0.000 0.264 166 E C -0.698 175.919 176.600 0.030 0.000 1.023 166 E CA -0.618 55.807 56.400 0.041 0.000 0.834 166 E CB 0.624 30.349 29.700 0.041 0.000 1.111 166 E HN 0.252 nan 8.360 nan 0.000 0.417 167 V N 3.541 123.471 119.914 0.027 0.000 2.904 167 V HA 0.128 4.248 4.120 -0.000 0.000 0.305 167 V C 0.297 176.400 176.094 0.016 0.000 1.067 167 V CA -0.762 61.549 62.300 0.018 0.000 1.044 167 V CB 1.586 33.420 31.823 0.018 0.000 1.050 167 V HN 0.440 nan 8.190 nan 0.000 0.475 168 V N 4.249 124.169 119.914 0.010 0.000 2.530 168 V HA 0.260 4.380 4.120 -0.000 0.000 0.282 168 V C 1.273 177.374 176.094 0.012 0.000 1.048 168 V CA 0.082 62.388 62.300 0.010 0.000 0.997 168 V CB 0.992 32.819 31.823 0.007 0.000 0.987 168 V HN 0.895 nan 8.190 nan 0.000 0.477 169 R N 3.880 124.388 120.500 0.013 0.000 2.056 169 R HA 0.016 4.356 4.340 -0.000 0.000 0.227 169 R C 0.888 177.195 176.300 0.012 0.000 1.149 169 R CA 1.576 57.684 56.100 0.013 0.000 0.937 169 R CB -0.100 30.208 30.300 0.013 0.000 0.835 169 R HN 0.712 nan 8.270 nan 0.000 0.430 170 T N 0.230 114.792 114.554 0.013 0.000 2.885 170 T HA 0.373 4.723 4.350 -0.000 0.000 0.285 170 T C -0.954 173.757 174.700 0.017 0.000 1.019 170 T CA -0.837 61.271 62.100 0.013 0.000 1.010 170 T CB 1.555 70.429 68.868 0.011 0.000 1.022 170 T HN 0.135 nan 8.240 nan 0.000 0.466 171 K N 0.000 120.411 120.400 0.019 0.000 2.780 171 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 171 K CA 0.000 56.304 56.287 0.028 0.000 0.838 171 K CB 0.000 32.515 32.500 0.024 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543