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 2vr7_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLRNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.035 19.000 0.059 0.000 0.831 2 T N 1.408 116.001 114.554 0.065 0.000 2.887 2 T HA 0.668 5.012 4.350 -0.009 0.000 0.288 2 T C -0.601 174.154 174.700 0.092 0.000 1.021 2 T CA -0.476 61.661 62.100 0.062 0.000 1.000 2 T CB 1.498 70.396 68.868 0.049 0.000 1.034 2 T HN 0.607 nan 8.240 nan 0.000 0.467 3 K N 0.862 121.312 120.400 0.084 0.000 2.375 3 K HA 0.859 5.173 4.320 -0.009 0.000 0.249 3 K C -0.966 175.682 176.600 0.081 0.000 0.942 3 K CA -0.886 55.468 56.287 0.111 0.000 0.806 3 K CB 2.475 35.039 32.500 0.107 0.000 1.227 3 K HN 0.694 nan 8.250 nan 0.000 0.430 4 A N 1.094 123.987 122.820 0.121 0.000 2.569 4 A HA 0.854 5.168 4.320 -0.009 0.000 0.290 4 A C -1.679 176.014 177.584 0.182 0.000 1.136 4 A CA -0.724 51.363 52.037 0.083 0.000 0.710 4 A CB 2.019 20.983 19.000 -0.060 0.000 1.303 4 A HN 0.406 nan 8.150 nan 0.000 0.413 5 V N -1.044 118.952 119.914 0.136 0.000 3.120 5 V HA 0.686 4.801 4.120 -0.009 0.000 0.303 5 V C -1.549 174.619 176.094 0.124 0.000 1.238 5 V CA -0.240 62.136 62.300 0.126 0.000 1.008 5 V CB 1.851 33.681 31.823 0.011 0.000 1.064 5 V HN 1.766 nan 8.190 nan 0.000 0.434 6 C N 4.874 124.248 119.300 0.123 0.000 2.701 6 C HA 0.770 5.224 4.460 -0.009 0.000 0.336 6 C C -0.945 174.068 174.990 0.039 0.000 1.123 6 C CA -0.329 58.746 59.018 0.095 0.000 1.326 6 C CB 0.921 28.776 27.740 0.192 0.000 1.833 6 C HN 0.826 nan 8.230 nan 0.000 0.473 7 V N 7.287 127.210 119.914 0.016 0.000 2.383 7 V HA 0.391 4.505 4.120 -0.009 0.000 0.275 7 V C 0.029 176.126 176.094 0.006 0.000 1.036 7 V CA -0.196 62.105 62.300 0.002 0.000 0.889 7 V CB 1.231 33.049 31.823 -0.007 0.000 0.985 7 V HN 0.731 nan 8.190 nan 0.000 0.459 8 L N 6.359 127.587 121.223 0.007 0.000 2.275 8 L HA 0.603 4.937 4.340 -0.009 0.000 0.288 8 L C 0.132 176.995 176.870 -0.011 0.000 1.046 8 L CA -0.172 54.671 54.840 0.006 0.000 0.805 8 L CB 0.877 42.951 42.059 0.024 0.000 1.193 8 L HN 0.585 nan 8.230 nan 0.000 0.426 9 K N 1.718 122.107 120.400 -0.018 0.000 2.509 9 K HA 0.840 5.154 4.320 -0.009 0.000 0.266 9 K C -0.391 176.191 176.600 -0.030 0.000 0.987 9 K CA -0.826 55.447 56.287 -0.023 0.000 0.868 9 K CB 2.763 35.251 32.500 -0.020 0.000 1.421 9 K HN 0.699 nan 8.250 nan 0.000 0.444 10 G N -0.179 108.603 108.800 -0.030 0.000 2.753 10 G HA2 0.146 4.100 3.960 -0.009 0.000 0.303 10 G HA3 0.146 4.100 3.960 -0.009 0.000 0.303 10 G C -0.823 174.062 174.900 -0.025 0.000 1.242 10 G CA -0.353 44.728 45.100 -0.032 0.000 0.810 10 G HN 0.486 nan 8.290 nan 0.000 0.515 11 D N -0.208 120.177 120.400 -0.024 0.000 2.346 11 D HA 0.197 4.831 4.640 -0.009 0.000 0.206 11 D C 1.442 177.733 176.300 -0.015 0.000 1.001 11 D CA 0.914 54.904 54.000 -0.017 0.000 0.871 11 D CB 0.769 41.560 40.800 -0.014 0.000 0.943 11 D HN 0.439 nan 8.370 nan 0.000 0.518 12 G N 1.046 109.835 108.800 -0.018 0.000 2.736 12 G HA2 0.321 4.275 3.960 -0.009 0.000 0.229 12 G HA3 0.321 4.275 3.960 -0.009 0.000 0.229 12 G C -1.698 173.190 174.900 -0.021 0.000 1.380 12 G CA -0.530 44.560 45.100 -0.017 0.000 1.040 12 G HN -0.100 nan 8.290 nan 0.000 0.568 13 P HA 0.166 nan 4.420 nan 0.000 0.255 13 P C 0.020 177.297 177.300 -0.037 0.000 1.248 13 P CA -0.061 63.023 63.100 -0.027 0.000 0.807 13 P CB 0.282 31.968 31.700 -0.024 0.000 1.150 14 V N 2.755 122.641 119.914 -0.046 0.000 2.508 14 V HA 0.168 4.282 4.120 -0.009 0.000 0.281 14 V C 0.521 176.586 176.094 -0.048 0.000 1.041 14 V CA 0.233 62.496 62.300 -0.062 0.000 1.016 14 V CB 0.368 32.142 31.823 -0.082 0.000 0.984 14 V HN 0.296 nan 8.190 nan 0.000 0.478 15 Q N 3.882 123.653 119.800 -0.048 0.000 2.435 15 Q HA 0.827 5.161 4.340 -0.009 0.000 0.282 15 Q C -0.594 175.384 176.000 -0.037 0.000 1.020 15 Q CA -0.888 54.893 55.803 -0.036 0.000 0.820 15 Q CB 2.731 31.451 28.738 -0.029 0.000 1.436 15 Q HN 0.795 nan 8.270 nan 0.000 0.395 16 G N 0.780 109.563 108.800 -0.028 0.000 2.506 16 G HA2 0.578 4.532 3.960 -0.009 0.000 0.292 16 G HA3 0.578 4.532 3.960 -0.009 0.000 0.292 16 G C -1.775 173.108 174.900 -0.029 0.000 1.425 16 G CA -0.835 44.245 45.100 -0.033 0.000 0.788 16 G HN 0.552 nan 8.290 nan 0.000 0.490 17 I N 0.843 121.383 120.570 -0.049 0.000 2.499 17 I HA 0.425 4.589 4.170 -0.009 0.000 0.288 17 I C -0.931 175.111 176.117 -0.125 0.000 1.048 17 I CA -0.818 60.440 61.300 -0.070 0.000 1.062 17 I CB 2.014 39.968 38.000 -0.078 0.000 1.238 17 I HN 0.144 nan 8.210 nan 0.000 0.426 18 I N 5.670 126.160 120.570 -0.134 0.000 2.436 18 I HA 0.379 4.543 4.170 -0.009 0.000 0.289 18 I C -0.401 175.460 176.117 -0.428 0.000 1.010 18 I CA -0.638 60.500 61.300 -0.271 0.000 1.098 18 I CB 1.696 39.618 38.000 -0.130 0.000 1.266 18 I HN 0.532 nan 8.210 nan 0.000 0.434 19 N N 5.801 124.027 118.700 -0.790 0.000 2.456 19 N HA 0.580 5.314 4.740 -0.009 0.000 0.296 19 N C -1.233 173.715 175.510 -0.937 0.000 1.102 19 N CA -0.263 52.244 53.050 -0.905 0.000 0.924 19 N CB 2.151 39.633 38.487 -1.676 0.000 1.186 19 N HN 0.217 nan 8.380 nan 0.000 0.492 20 F N 0.192 119.972 119.950 -0.283 0.000 2.540 20 F HA 0.371 4.891 4.527 -0.012 0.000 0.317 20 F C 0.414 176.290 175.800 0.127 0.000 1.104 20 F CA -0.759 57.236 58.000 -0.008 0.000 0.913 20 F CB 2.017 41.021 39.000 0.006 0.000 1.170 20 F HN 0.341 nan 8.300 nan 0.000 0.450 21 E N 2.297 122.763 120.200 0.443 0.000 2.290 21 E HA 0.341 4.686 4.350 -0.009 0.000 0.274 21 E C -1.777 174.970 176.600 0.246 0.000 0.889 21 E CA -0.704 55.903 56.400 0.345 0.000 0.760 21 E CB 2.010 31.961 29.700 0.418 0.000 1.206 21 E HN 0.716 nan 8.360 nan 0.000 0.419 22 Q N 4.058 123.962 119.800 0.174 0.000 2.290 22 Q HA 0.221 4.555 4.340 -0.009 0.000 0.269 22 Q C -0.051 176.004 176.000 0.092 0.000 1.016 22 Q CA -0.423 55.456 55.803 0.127 0.000 0.754 22 Q CB 1.538 30.345 28.738 0.115 0.000 1.247 22 Q HN 0.537 nan 8.270 nan 0.000 0.451 23 K N 2.882 123.326 120.400 0.074 0.000 2.148 23 K HA -0.091 4.223 4.320 -0.009 0.000 0.204 23 K C -0.131 176.495 176.600 0.044 0.000 1.050 23 K CA 1.674 57.993 56.287 0.054 0.000 0.942 23 K CB 0.383 32.907 32.500 0.040 0.000 0.724 23 K HN 0.706 nan 8.250 nan 0.000 0.446 24 E N -1.767 118.458 120.200 0.043 0.000 2.430 24 E HA 0.207 4.551 4.350 -0.009 0.000 0.279 24 E C -1.273 175.347 176.600 0.033 0.000 1.003 24 E CA -0.996 55.424 56.400 0.033 0.000 0.801 24 E CB 1.068 30.783 29.700 0.025 0.000 1.313 24 E HN -0.078 nan 8.360 nan 0.000 0.459 25 S N 1.121 116.836 115.700 0.025 0.000 2.558 25 S HA 0.004 4.469 4.470 -0.009 0.000 0.293 25 S C 0.697 175.307 174.600 0.018 0.000 1.292 25 S CA 1.082 59.294 58.200 0.020 0.000 1.063 25 S CB -0.405 62.802 63.200 0.012 0.000 0.831 25 S HN 0.816 nan 8.310 nan 0.000 0.499 26 N N 1.456 120.166 118.700 0.017 0.000 2.815 26 N HA -0.142 4.593 4.740 -0.009 0.000 0.247 26 N C 0.124 175.651 175.510 0.028 0.000 1.030 26 N CA 1.530 54.588 53.050 0.012 0.000 0.881 26 N CB -1.590 36.892 38.487 -0.007 0.000 1.134 26 N HN 0.819 nan 8.380 nan 0.000 0.582 27 G N -0.683 108.140 108.800 0.039 0.000 2.580 27 G HA2 0.545 4.499 3.960 -0.009 0.000 0.278 27 G HA3 0.545 4.499 3.960 -0.009 0.000 0.278 27 G C -2.517 172.421 174.900 0.062 0.000 1.212 27 G CA -0.817 44.309 45.100 0.044 0.000 0.939 27 G HN 0.149 nan 8.290 nan 0.000 0.513 28 P HA 0.189 nan 4.420 nan 0.000 0.266 28 P C -0.431 176.932 177.300 0.105 0.000 1.195 28 P CA -0.252 62.895 63.100 0.079 0.000 0.768 28 P CB 0.953 32.690 31.700 0.062 0.000 0.838 29 V N 4.217 124.214 119.914 0.138 0.000 2.370 29 V HA 0.229 4.343 4.120 -0.009 0.000 0.283 29 V C 0.538 176.756 176.094 0.207 0.000 1.023 29 V CA -0.535 61.880 62.300 0.191 0.000 0.857 29 V CB 0.939 32.902 31.823 0.234 0.000 0.985 29 V HN 0.416 nan 8.190 nan 0.000 0.443 30 K N 3.536 124.076 120.400 0.232 0.000 2.276 30 K HA 0.632 4.946 4.320 -0.009 0.000 0.283 30 K C -0.973 175.862 176.600 0.392 0.000 1.044 30 K CA -0.383 56.061 56.287 0.261 0.000 0.944 30 K CB 1.643 34.242 32.500 0.164 0.000 1.012 30 K HN 0.463 nan 8.250 nan 0.000 0.472 31 V N 4.007 124.106 119.914 0.309 0.000 2.482 31 V HA 0.507 4.622 4.120 -0.009 0.000 0.295 31 V C -1.157 175.074 176.094 0.228 0.000 1.026 31 V CA -0.829 61.512 62.300 0.068 0.000 0.856 31 V CB 0.403 32.229 31.823 0.004 0.000 1.001 31 V HN 0.956 nan 8.190 nan 0.000 0.424 32 W N 3.596 124.790 121.300 -0.177 0.000 3.137 32 W HA 0.932 5.589 4.660 -0.005 0.000 0.324 32 W C -0.182 176.274 176.519 -0.106 0.000 1.253 32 W CA -0.106 57.175 57.345 -0.107 0.000 1.183 32 W CB 1.295 30.714 29.460 -0.067 0.000 1.424 32 W HN 1.005 nan 8.180 nan 0.000 0.566 33 G N 0.409 109.186 108.800 -0.038 0.000 2.351 33 G HA2 0.429 4.384 3.960 -0.009 0.000 0.279 33 G HA3 0.429 4.384 3.960 -0.009 0.000 0.279 33 G C -1.740 173.132 174.900 -0.046 0.000 1.297 33 G CA -0.294 44.729 45.100 -0.128 0.000 0.886 33 G HN 1.066 nan 8.290 nan 0.000 0.493 34 S N -0.924 114.738 115.700 -0.063 0.000 2.536 34 S HA 0.800 5.264 4.470 -0.009 0.000 0.287 34 S C -0.864 173.695 174.600 -0.068 0.000 1.101 34 S CA -0.681 57.487 58.200 -0.053 0.000 0.950 34 S CB 0.950 64.133 63.200 -0.029 0.000 1.056 34 S HN 0.695 nan 8.310 nan 0.000 0.481 35 I N 4.585 125.104 120.570 -0.084 0.000 2.466 35 I HA 0.474 4.638 4.170 -0.009 0.000 0.289 35 I C -0.152 175.914 176.117 -0.084 0.000 1.026 35 I CA -0.780 60.468 61.300 -0.086 0.000 1.078 35 I CB 2.044 39.973 38.000 -0.118 0.000 1.249 35 I HN 0.630 nan 8.210 nan 0.000 0.429 36 K N 3.201 123.559 120.400 -0.070 0.000 2.280 36 K HA 0.823 5.137 4.320 -0.009 0.000 0.234 36 K C 0.639 177.195 176.600 -0.073 0.000 1.028 36 K CA -0.377 55.872 56.287 -0.063 0.000 0.882 36 K CB 1.726 34.200 32.500 -0.043 0.000 1.194 36 K HN 0.728 nan 8.250 nan 0.000 0.458 37 G N 0.091 108.855 108.800 -0.061 0.000 2.143 37 G HA2 -0.223 3.732 3.960 -0.009 0.000 0.248 37 G HA3 -0.223 3.732 3.960 -0.009 0.000 0.248 37 G C -0.304 174.545 174.900 -0.084 0.000 0.991 37 G CA 0.320 45.384 45.100 -0.060 0.000 0.689 37 G HN 0.357 nan 8.290 nan 0.000 0.522 38 L N 1.199 122.350 121.223 -0.119 0.000 2.360 38 L HA 0.601 4.936 4.340 -0.009 0.000 0.271 38 L C 1.452 178.294 176.870 -0.045 0.000 1.057 38 L CA -0.418 54.302 54.840 -0.200 0.000 0.803 38 L CB 1.354 43.179 42.059 -0.390 0.000 1.207 38 L HN 0.329 nan 8.230 nan 0.000 0.445 39 T N -1.573 113.020 114.554 0.066 0.000 2.930 39 T HA 0.068 4.413 4.350 -0.009 0.000 0.306 39 T C 0.067 174.908 174.700 0.234 0.000 1.045 39 T CA -0.703 61.493 62.100 0.161 0.000 1.134 39 T CB 0.784 69.757 68.868 0.175 0.000 0.961 39 T HN 0.633 nan 8.240 nan 0.000 0.545 40 E N 1.446 121.714 120.200 0.113 0.000 2.529 40 E HA 0.366 4.711 4.350 -0.009 0.000 0.259 40 E C 0.822 177.465 176.600 0.072 0.000 0.966 40 E CA 0.856 57.305 56.400 0.082 0.000 0.937 40 E CB -0.588 29.136 29.700 0.040 0.000 0.923 40 E HN 1.125 nan 8.360 nan 0.000 0.468 41 G N 2.719 111.555 108.800 0.059 0.000 2.352 41 G HA2 -0.141 3.813 3.960 -0.009 0.000 0.324 41 G HA3 -0.141 3.813 3.960 -0.009 0.000 0.324 41 G C -0.974 173.899 174.900 -0.046 0.000 1.249 41 G CA -0.579 44.513 45.100 -0.013 0.000 1.053 41 G HN 0.546 nan 8.290 nan 0.000 0.492 42 L N 1.280 122.412 121.223 -0.152 0.000 2.350 42 L HA 0.579 4.913 4.340 -0.009 0.000 0.275 42 L C 0.073 176.704 176.870 -0.397 0.000 1.099 42 L CA -0.686 54.067 54.840 -0.145 0.000 0.808 42 L CB 1.116 43.126 42.059 -0.083 0.000 1.149 42 L HN 0.559 nan 8.230 nan 0.000 0.442 43 H N 1.549 120.621 119.070 0.004 0.000 2.782 43 H HA 0.210 4.763 4.556 -0.006 0.000 0.347 43 H C -0.012 175.345 175.328 0.048 0.000 1.038 43 H CA -0.646 55.419 56.048 0.029 0.000 1.255 43 H CB 1.991 31.761 29.762 0.013 0.000 1.623 43 H HN 0.767 nan 8.280 nan 0.000 0.525 44 G N 1.550 110.435 108.800 0.142 0.000 2.474 44 G HA2 0.163 4.118 3.960 -0.009 0.000 0.233 44 G HA3 0.163 4.118 3.960 -0.009 0.000 0.233 44 G C -0.955 173.999 174.900 0.090 0.000 1.278 44 G CA 0.246 45.354 45.100 0.013 0.000 0.861 44 G HN 0.383 nan 8.290 nan 0.000 0.567 45 F N 1.816 121.586 119.950 -0.300 0.000 2.730 45 F HA 0.446 4.965 4.527 -0.013 0.000 0.335 45 F C -0.454 175.328 175.800 -0.029 0.000 1.212 45 F CA -0.930 57.009 58.000 -0.102 0.000 1.016 45 F CB 1.082 40.091 39.000 0.015 0.000 1.290 45 F HN 0.638 nan 8.300 nan 0.000 0.495 46 H N 3.266 122.328 119.070 -0.012 0.000 2.895 46 H HA 0.673 5.224 4.556 -0.009 0.000 0.373 46 H C -1.248 174.023 175.328 -0.094 0.000 1.174 46 H CA -1.530 54.459 56.048 -0.098 0.000 1.144 46 H CB 2.472 32.142 29.762 -0.153 0.000 1.793 46 H HN 0.228 nan 8.280 nan 0.000 0.551 47 V N 3.203 123.137 119.914 0.033 0.000 2.364 47 V HA 0.090 4.204 4.120 -0.009 0.000 0.272 47 V C 0.233 176.345 176.094 0.029 0.000 1.036 47 V CA -0.418 61.900 62.300 0.031 0.000 0.880 47 V CB 0.200 32.029 31.823 0.010 0.000 0.991 47 V HN 0.713 nan 8.190 nan 0.000 0.460 48 H N 2.771 121.836 119.070 -0.009 0.000 2.488 48 H HA 0.217 4.769 4.556 -0.006 0.000 0.347 48 H C 0.895 176.153 175.328 -0.116 0.000 1.174 48 H CA -0.323 55.725 56.048 0.000 0.000 1.307 48 H CB 2.238 32.032 29.762 0.053 0.000 1.517 48 H HN 0.750 nan 8.280 nan 0.000 0.554 49 E N 1.975 122.089 120.200 -0.144 0.000 2.077 49 E HA -0.107 4.238 4.350 -0.009 0.000 0.193 49 E C -0.445 175.836 176.600 -0.532 0.000 0.989 49 E CA 1.022 57.154 56.400 -0.448 0.000 0.800 49 E CB 0.269 29.474 29.700 -0.825 0.000 0.746 49 E HN 0.244 nan 8.360 nan 0.000 0.452 50 F N -0.574 119.386 119.950 0.018 0.000 2.443 50 F HA 0.414 4.934 4.527 -0.012 0.000 0.335 50 F C 0.946 176.728 175.800 -0.029 0.000 1.104 50 F CA -0.832 57.158 58.000 -0.016 0.000 1.013 50 F CB 1.781 40.784 39.000 0.005 0.000 1.136 50 F HN -0.134 nan 8.300 nan 0.000 0.470 51 G N 1.329 110.208 108.800 0.133 0.000 3.581 51 G HA2 0.104 4.058 3.960 -0.009 0.000 0.255 51 G HA3 0.104 4.058 3.960 -0.009 0.000 0.255 51 G C -0.754 174.179 174.900 0.054 0.000 1.121 51 G CA -0.102 45.027 45.100 0.048 0.000 1.739 51 G HN 0.495 nan 8.290 nan 0.000 0.646 52 D N 0.175 120.626 120.400 0.085 0.000 2.453 52 D HA 0.158 4.792 4.640 -0.009 0.000 0.238 52 D C 0.227 176.544 176.300 0.029 0.000 1.088 52 D CA -0.571 53.455 54.000 0.043 0.000 0.854 52 D CB 0.398 41.218 40.800 0.034 0.000 1.076 52 D HN 0.221 nan 8.370 nan 0.000 0.533 53 N N 1.828 120.532 118.700 0.007 0.000 2.328 53 N HA 0.001 4.735 4.740 -0.009 0.000 0.247 53 N C 1.280 176.785 175.510 -0.009 0.000 1.165 53 N CA -0.002 53.046 53.050 -0.003 0.000 0.873 53 N CB 0.817 39.298 38.487 -0.010 0.000 1.125 53 N HN 0.400 nan 8.380 nan 0.000 0.513 54 T N -2.354 112.194 114.554 -0.010 0.000 2.867 54 T HA -0.065 4.279 4.350 -0.009 0.000 0.268 54 T C 1.395 176.087 174.700 -0.012 0.000 1.057 54 T CA 0.687 62.778 62.100 -0.014 0.000 1.136 54 T CB 0.014 68.870 68.868 -0.020 0.000 0.874 54 T HN 0.114 nan 8.240 nan 0.000 0.466 55 A N 0.734 123.548 122.820 -0.010 0.000 2.965 55 A HA 0.735 5.049 4.320 -0.009 0.000 0.304 55 A C 1.295 178.874 177.584 -0.009 0.000 1.214 55 A CA 0.032 52.064 52.037 -0.008 0.000 0.977 55 A CB -1.012 17.985 19.000 -0.004 0.000 1.127 55 A HN 1.124 nan 8.150 nan 0.000 0.572 56 G N -0.697 108.096 108.800 -0.013 0.000 2.564 56 G HA2 -0.349 3.606 3.960 -0.009 0.000 0.273 56 G HA3 -0.349 3.606 3.960 -0.009 0.000 0.273 56 G C 1.035 175.919 174.900 -0.026 0.000 1.242 56 G CA 0.089 45.177 45.100 -0.020 0.000 0.951 56 G HN 0.833 nan 8.290 nan 0.000 0.564 57 c N 0.395 118.969 118.600 -0.043 0.000 2.456 57 c HA 0.150 4.715 4.570 -0.009 0.000 0.279 57 c C 3.086 177.141 174.090 -0.058 0.000 1.427 57 c CA 1.676 57.962 56.329 -0.073 0.000 1.778 57 c CB -1.584 40.855 42.510 -0.118 0.000 1.842 57 c HN 0.819 nan 8.230 nan 0.000 0.531 58 T N 1.528 116.069 114.554 -0.023 0.000 2.833 58 T HA -0.128 4.216 4.350 -0.009 0.000 0.269 58 T C 1.836 176.558 174.700 0.037 0.000 1.054 58 T CA 1.888 63.992 62.100 0.007 0.000 1.135 58 T CB -0.295 68.580 68.868 0.012 0.000 0.869 58 T HN 0.768 nan 8.240 nan 0.000 0.466 59 S N 1.094 116.813 115.700 0.032 0.000 2.650 59 S HA 0.351 4.815 4.470 -0.009 0.000 0.219 59 S C 1.916 176.595 174.600 0.132 0.000 0.960 59 S CA 0.268 58.503 58.200 0.058 0.000 0.925 59 S CB -0.221 62.990 63.200 0.020 0.000 0.775 59 S HN 0.460 nan 8.310 nan 0.000 0.525 60 A N 1.226 124.120 122.820 0.124 0.000 2.235 60 A HA 0.556 4.870 4.320 -0.009 0.000 0.208 60 A C 1.495 179.270 177.584 0.318 0.000 1.172 60 A CA 0.394 52.542 52.037 0.185 0.000 0.786 60 A CB -1.159 17.865 19.000 0.041 0.000 0.804 60 A HN 1.338 nan 8.150 nan 0.000 0.479 61 G N -0.501 108.512 108.800 0.354 0.000 2.693 61 G HA2 -0.161 3.794 3.960 -0.009 0.000 0.226 61 G HA3 -0.161 3.794 3.960 -0.009 0.000 0.226 61 G C -2.548 172.538 174.900 0.309 0.000 1.354 61 G CA -0.253 45.064 45.100 0.361 0.000 0.873 61 G HN 0.441 nan 8.290 nan 0.000 0.562 62 P HA 0.285 nan 4.420 nan 0.000 0.293 62 P C -0.068 177.153 177.300 -0.132 0.000 1.304 62 P CA -0.484 62.623 63.100 0.013 0.000 0.767 62 P CB 0.306 31.943 31.700 -0.106 0.000 1.247 63 H N -1.173 117.593 119.070 -0.505 0.000 2.897 63 H HA 0.029 4.579 4.556 -0.010 0.000 0.347 63 H C 0.063 175.162 175.328 -0.382 0.000 1.068 63 H CA -0.617 55.083 56.048 -0.581 0.000 1.426 63 H CB -0.048 29.403 29.762 -0.518 0.000 1.410 63 H HN 0.284 nan 8.280 nan 0.000 0.597 64 F N 3.512 123.301 119.950 -0.269 0.000 2.571 64 F HA -0.001 4.521 4.527 -0.008 0.000 0.384 64 F C 0.156 175.819 175.800 -0.230 0.000 1.058 64 F CA -0.387 57.464 58.000 -0.249 0.000 1.200 64 F CB -0.041 38.840 39.000 -0.199 0.000 1.077 64 F HN 0.519 nan 8.300 nan 0.000 0.558 65 N N 7.654 126.037 118.700 -0.529 0.000 2.805 65 N HA 0.255 4.989 4.740 -0.009 0.000 0.216 65 N C -2.286 173.012 175.510 -0.354 0.000 1.447 65 N CA -1.145 51.628 53.050 -0.462 0.000 0.785 65 N CB 0.494 38.704 38.487 -0.460 0.000 1.458 65 N HN 0.222 nan 8.380 nan 0.000 0.547 66 P HA -0.033 nan 4.420 nan 0.000 0.222 66 P C 0.778 178.009 177.300 -0.115 0.000 1.147 66 P CA 0.843 63.813 63.100 -0.217 0.000 0.790 66 P CB 0.551 32.130 31.700 -0.202 0.000 0.780 67 L N -1.141 120.010 121.223 -0.120 0.000 2.700 67 L HA 0.190 4.524 4.340 -0.009 0.000 0.234 67 L C 0.317 177.163 176.870 -0.040 0.000 1.156 67 L CA -0.113 54.694 54.840 -0.054 0.000 0.946 67 L CB -0.491 41.547 42.059 -0.034 0.000 1.216 67 L HN -0.166 nan 8.230 nan 0.000 0.493 68 S N 0.648 116.315 115.700 -0.054 0.000 3.614 68 S HA -0.176 4.288 4.470 -0.009 0.000 0.360 68 S C 0.595 175.202 174.600 0.012 0.000 1.023 68 S CA 0.654 58.838 58.200 -0.027 0.000 1.114 68 S CB -1.219 61.968 63.200 -0.022 0.000 0.907 68 S HN 0.490 nan 8.310 nan 0.000 0.470 69 R N 0.713 121.240 120.500 0.045 0.000 2.541 69 R HA 0.432 4.766 4.340 -0.009 0.000 0.263 69 R C 0.546 176.907 176.300 0.101 0.000 1.112 69 R CA -0.656 55.473 56.100 0.049 0.000 1.170 69 R CB 0.613 30.919 30.300 0.009 0.000 1.167 69 R HN 0.230 nan 8.270 nan 0.000 0.582 70 K N 0.753 121.138 120.400 -0.024 0.000 2.168 70 K HA 0.053 4.367 4.320 -0.009 0.000 0.258 70 K C -0.106 176.216 176.600 -0.464 0.000 1.010 70 K CA -0.349 55.881 56.287 -0.095 0.000 0.929 70 K CB 0.469 32.925 32.500 -0.073 0.000 0.998 70 K HN 0.437 nan 8.250 nan 0.000 0.479 71 H N -0.401 118.288 119.070 -0.635 0.000 2.815 71 H HA 0.260 4.810 4.556 -0.010 0.000 0.350 71 H C 0.009 175.120 175.328 -0.361 0.000 1.080 71 H CA 0.942 56.522 56.048 -0.780 0.000 1.433 71 H CB 0.643 30.214 29.762 -0.319 0.000 1.432 71 H HN 0.668 nan 8.280 nan 0.000 0.592 72 G N 1.810 110.106 108.800 -0.840 0.000 2.827 72 G HA2 0.507 4.461 3.960 -0.009 0.000 0.296 72 G HA3 0.507 4.461 3.960 -0.009 0.000 0.296 72 G C -0.466 174.152 174.900 -0.470 0.000 1.362 72 G CA -0.545 44.264 45.100 -0.485 0.000 0.809 72 G HN 0.884 nan 8.290 nan 0.000 0.522 73 G N -0.973 107.694 108.800 -0.220 0.000 2.477 73 G HA2 0.542 4.496 3.960 -0.009 0.000 0.304 73 G HA3 0.542 4.496 3.960 -0.009 0.000 0.304 73 G C -1.264 173.581 174.900 -0.091 0.000 1.175 73 G CA -1.063 43.964 45.100 -0.122 0.000 0.907 73 G HN 0.308 nan 8.290 nan 0.000 0.509 74 P HA -0.069 nan 4.420 nan 0.000 0.220 74 P C 1.379 178.675 177.300 -0.007 0.000 1.148 74 P CA 1.201 64.298 63.100 -0.006 0.000 0.803 74 P CB 0.198 31.923 31.700 0.042 0.000 0.782 75 K N -1.270 119.124 120.400 -0.010 0.000 2.426 75 K HA 0.055 4.370 4.320 -0.009 0.000 0.193 75 K C -0.053 176.535 176.600 -0.020 0.000 1.028 75 K CA 0.058 56.342 56.287 -0.006 0.000 1.047 75 K CB -0.186 32.313 32.500 -0.001 0.000 0.821 75 K HN -0.025 nan 8.250 nan 0.000 0.513 76 D N 2.634 123.009 120.400 -0.041 0.000 2.341 76 D HA 0.027 4.661 4.640 -0.009 0.000 0.245 76 D C 0.714 176.986 176.300 -0.047 0.000 1.106 76 D CA -0.077 53.893 54.000 -0.051 0.000 0.905 76 D CB 1.379 42.130 40.800 -0.081 0.000 1.202 76 D HN 0.163 nan 8.370 nan 0.000 0.426 77 E N 0.619 120.797 120.200 -0.038 0.000 2.072 77 E HA -0.187 4.157 4.350 -0.009 0.000 0.191 77 E C 0.310 176.881 176.600 -0.048 0.000 0.985 77 E CA 0.793 57.174 56.400 -0.031 0.000 0.801 77 E CB 0.149 29.835 29.700 -0.023 0.000 0.750 77 E HN 0.332 nan 8.360 nan 0.000 0.452 78 E N 1.391 121.551 120.200 -0.066 0.000 1.963 78 E HA 0.074 4.418 4.350 -0.009 0.000 0.274 78 E C -0.737 175.775 176.600 -0.148 0.000 1.061 78 E CA -0.268 56.078 56.400 -0.089 0.000 0.847 78 E CB 0.082 29.734 29.700 -0.080 0.000 1.083 78 E HN 0.110 nan 8.360 nan 0.000 0.402 79 R N 1.986 122.391 120.500 -0.159 0.000 2.739 79 R HA 0.458 4.792 4.340 -0.009 0.000 0.271 79 R C -0.795 175.397 176.300 -0.180 0.000 1.010 79 R CA -0.960 54.993 56.100 -0.245 0.000 0.897 79 R CB 0.741 30.926 30.300 -0.192 0.000 1.236 79 R HN 0.356 nan 8.270 nan 0.000 0.466 80 H N -0.064 118.919 119.070 -0.145 0.000 2.690 80 H HA 0.052 4.602 4.556 -0.010 0.000 0.365 80 H C 1.128 176.323 175.328 -0.221 0.000 1.142 80 H CA -0.587 55.360 56.048 -0.168 0.000 1.417 80 H CB 1.449 31.172 29.762 -0.064 0.000 1.446 80 H HN 0.279 nan 8.280 nan 0.000 0.599 81 V N 2.423 122.189 119.914 -0.246 0.000 2.392 81 V HA -0.220 3.894 4.120 -0.009 0.000 0.249 81 V C 2.276 178.324 176.094 -0.077 0.000 1.059 81 V CA 2.304 64.408 62.300 -0.326 0.000 1.051 81 V CB -0.692 30.676 31.823 -0.759 0.000 0.658 81 V HN 1.066 nan 8.190 nan 0.000 0.455 82 G N -0.622 108.170 108.800 -0.013 0.000 2.956 82 G HA2 -0.064 3.890 3.960 -0.009 0.000 0.207 82 G HA3 -0.064 3.890 3.960 -0.009 0.000 0.207 82 G C 0.127 175.035 174.900 0.012 0.000 1.162 82 G CA -0.073 45.050 45.100 0.039 0.000 0.796 82 G HN 0.455 nan 8.290 nan 0.000 0.527 83 D N 1.251 121.668 120.400 0.028 0.000 2.483 83 D HA 0.269 4.903 4.640 -0.009 0.000 0.220 83 D C 0.716 177.071 176.300 0.092 0.000 1.173 83 D CA 0.074 54.104 54.000 0.050 0.000 0.964 83 D CB 0.716 41.451 40.800 -0.107 0.000 1.046 83 D HN 0.159 nan 8.370 nan 0.000 0.517 84 L N 0.517 121.840 121.223 0.166 0.000 2.439 84 L HA 0.378 4.712 4.340 -0.009 0.000 0.259 84 L C 1.273 178.285 176.870 0.237 0.000 1.129 84 L CA -0.951 54.005 54.840 0.194 0.000 0.803 84 L CB 0.891 43.072 42.059 0.203 0.000 1.161 84 L HN 0.104 nan 8.230 nan 0.000 0.462 85 R N 1.477 122.110 120.500 0.222 0.000 2.623 85 R HA 0.003 4.338 4.340 -0.009 0.000 0.271 85 R C -0.136 176.282 176.300 0.198 0.000 1.043 85 R CA -0.459 55.743 56.100 0.169 0.000 1.083 85 R CB 0.286 30.663 30.300 0.128 0.000 0.974 85 R HN 0.558 nan 8.270 nan 0.000 0.436 86 N N 2.079 120.860 118.700 0.134 0.000 2.353 86 N HA -0.055 4.679 4.740 -0.009 0.000 0.248 86 N C -0.073 175.447 175.510 0.016 0.000 1.240 86 N CA 0.293 53.399 53.050 0.094 0.000 0.862 86 N CB 0.794 39.316 38.487 0.058 0.000 1.086 86 N HN 0.410 nan 8.380 nan 0.000 0.453 87 V N -0.443 119.434 119.914 -0.061 0.000 2.837 87 V HA 0.607 4.721 4.120 -0.009 0.000 0.310 87 V C 0.293 176.370 176.094 -0.028 0.000 1.059 87 V CA -0.520 61.687 62.300 -0.154 0.000 1.004 87 V CB 1.719 33.287 31.823 -0.424 0.000 1.045 87 V HN 0.522 nan 8.190 nan 0.000 0.465 88 T N 3.252 117.787 114.554 -0.032 0.000 2.815 88 T HA 0.748 5.093 4.350 -0.009 0.000 0.289 88 T C -0.035 174.676 174.700 0.019 0.000 1.000 88 T CA 0.122 62.230 62.100 0.015 0.000 0.958 88 T CB 1.111 69.977 68.868 -0.003 0.000 0.944 88 T HN 1.315 nan 8.240 nan 0.000 0.442 89 A N 3.497 126.363 122.820 0.077 0.000 2.309 89 A HA 0.649 4.963 4.320 -0.009 0.000 0.298 89 A C 0.374 177.978 177.584 0.034 0.000 1.165 89 A CA -0.839 51.223 52.037 0.042 0.000 0.821 89 A CB 0.325 19.365 19.000 0.068 0.000 1.102 89 A HN 0.856 nan 8.150 nan 0.000 0.500 90 D N 1.240 121.647 120.400 0.011 0.000 2.440 90 D HA 0.089 4.723 4.640 -0.009 0.000 0.269 90 D C 1.135 177.442 176.300 0.012 0.000 1.249 90 D CA -0.077 53.928 54.000 0.009 0.000 1.055 90 D CB 0.323 41.123 40.800 0.001 0.000 1.104 90 D HN 0.534 nan 8.370 nan 0.000 0.561 91 K N -1.088 119.317 120.400 0.008 0.000 2.280 91 K HA -0.126 4.189 4.320 -0.009 0.000 0.202 91 K C 0.194 176.798 176.600 0.006 0.000 1.047 91 K CA 1.166 57.458 56.287 0.009 0.000 0.942 91 K CB -0.200 32.303 32.500 0.006 0.000 0.739 91 K HN 0.228 nan 8.250 nan 0.000 0.457 92 D N 0.472 120.873 120.400 0.002 0.000 2.339 92 D HA 0.069 4.703 4.640 -0.009 0.000 0.217 92 D C 0.816 177.112 176.300 -0.007 0.000 1.050 92 D CA 0.851 54.849 54.000 -0.002 0.000 0.856 92 D CB 0.773 41.570 40.800 -0.005 0.000 0.922 92 D HN 0.543 nan 8.370 nan 0.000 0.518 93 G N 0.441 109.239 108.800 -0.005 0.000 2.141 93 G HA2 -0.255 3.700 3.960 -0.009 0.000 0.242 93 G HA3 -0.255 3.700 3.960 -0.009 0.000 0.242 93 G C 0.197 175.076 174.900 -0.036 0.000 0.982 93 G CA 0.065 45.156 45.100 -0.016 0.000 0.662 93 G HN 0.268 nan 8.290 nan 0.000 0.527 94 V N 0.660 120.558 119.914 -0.028 0.000 2.417 94 V HA 0.800 4.915 4.120 -0.009 0.000 0.291 94 V C 0.543 176.612 176.094 -0.040 0.000 1.024 94 V CA -0.259 62.017 62.300 -0.039 0.000 0.861 94 V CB 1.668 33.475 31.823 -0.027 0.000 0.985 94 V HN 1.137 nan 8.190 nan 0.000 0.436 95 A N 3.358 126.139 122.820 -0.066 0.000 2.260 95 A HA 0.608 4.922 4.320 -0.009 0.000 0.314 95 A C -0.392 177.147 177.584 -0.075 0.000 1.257 95 A CA -0.567 51.424 52.037 -0.077 0.000 0.871 95 A CB 0.266 19.189 19.000 -0.129 0.000 1.166 95 A HN 0.761 nan 8.150 nan 0.000 0.522 96 D N 2.994 123.364 120.400 -0.049 0.000 2.479 96 D HA 0.279 4.914 4.640 -0.009 0.000 0.218 96 D C -0.157 176.124 176.300 -0.030 0.000 1.131 96 D CA 0.181 54.165 54.000 -0.026 0.000 0.916 96 D CB 1.308 42.106 40.800 -0.005 0.000 1.022 96 D HN 0.205 nan 8.370 nan 0.000 0.515 97 V N 1.730 121.614 119.914 -0.050 0.000 2.555 97 V HA 0.246 4.360 4.120 -0.009 0.000 0.286 97 V C 0.688 176.811 176.094 0.049 0.000 1.044 97 V CA 0.126 62.385 62.300 -0.070 0.000 1.026 97 V CB 1.358 33.079 31.823 -0.171 0.000 0.981 97 V HN 0.437 nan 8.190 nan 0.000 0.480 98 S N 6.046 121.774 115.700 0.046 0.000 2.609 98 S HA 0.663 5.128 4.470 -0.009 0.000 0.250 98 S C -1.093 173.552 174.600 0.075 0.000 1.112 98 S CA -0.461 57.792 58.200 0.088 0.000 1.102 98 S CB 0.227 63.453 63.200 0.044 0.000 1.124 98 S HN 0.547 nan 8.310 nan 0.000 0.460 99 I N 2.946 123.585 120.570 0.115 0.000 2.730 99 I HA 0.514 4.679 4.170 -0.009 0.000 0.298 99 I C -0.413 175.777 176.117 0.122 0.000 1.089 99 I CA -0.641 60.730 61.300 0.118 0.000 1.041 99 I CB 2.407 40.508 38.000 0.168 0.000 1.235 99 I HN 0.524 nan 8.210 nan 0.000 0.423 100 E N 4.361 124.621 120.200 0.099 0.000 2.199 100 E HA 0.313 4.657 4.350 -0.009 0.000 0.265 100 E C -1.747 174.914 176.600 0.102 0.000 0.882 100 E CA -0.527 55.931 56.400 0.098 0.000 0.759 100 E CB 1.643 31.380 29.700 0.063 0.000 1.148 100 E HN 0.459 nan 8.360 nan 0.000 0.412 101 D N 2.425 122.898 120.400 0.122 0.000 2.863 101 D HA 0.210 4.844 4.640 -0.009 0.000 0.245 101 D C -0.598 175.771 176.300 0.115 0.000 1.211 101 D CA -0.433 53.637 54.000 0.117 0.000 0.888 101 D CB 2.116 43.000 40.800 0.140 0.000 1.483 101 D HN 0.339 nan 8.370 nan 0.000 0.533 102 S N 1.822 117.579 115.700 0.095 0.000 2.539 102 S HA 0.085 4.549 4.470 -0.009 0.000 0.221 102 S C 1.621 176.289 174.600 0.112 0.000 0.987 102 S CA -0.223 58.033 58.200 0.092 0.000 0.929 102 S CB 0.785 64.025 63.200 0.066 0.000 0.832 102 S HN 0.409 nan 8.310 nan 0.000 0.492 103 V N 2.294 122.283 119.914 0.126 0.000 2.426 103 V HA 0.155 4.269 4.120 -0.009 0.000 0.242 103 V C 1.171 177.407 176.094 0.236 0.000 1.036 103 V CA 0.539 62.944 62.300 0.175 0.000 1.044 103 V CB -0.412 31.465 31.823 0.089 0.000 0.688 103 V HN 0.574 nan 8.190 nan 0.000 0.462 104 I N -0.981 119.686 120.570 0.161 0.000 3.112 104 I HA 0.391 4.556 4.170 -0.009 0.000 0.284 104 I C 0.169 176.401 176.117 0.192 0.000 1.227 104 I CA 0.626 62.035 61.300 0.182 0.000 1.369 104 I CB 0.576 38.672 38.000 0.160 0.000 1.376 104 I HN 0.153 nan 8.210 nan 0.000 0.608 105 S N 2.634 118.442 115.700 0.180 0.000 2.607 105 S HA 0.576 5.040 4.470 -0.009 0.000 0.273 105 S C -0.073 174.568 174.600 0.068 0.000 1.148 105 S CA -0.917 57.359 58.200 0.128 0.000 0.833 105 S CB 1.643 64.918 63.200 0.126 0.000 1.130 105 S HN 0.693 nan 8.310 nan 0.000 0.470 106 L N 2.230 123.481 121.223 0.048 0.000 2.769 106 L HA 0.376 4.710 4.340 -0.009 0.000 0.240 106 L C 0.279 177.154 176.870 0.007 0.000 1.163 106 L CA -0.112 54.730 54.840 0.003 0.000 0.962 106 L CB 0.048 42.117 42.059 0.016 0.000 1.258 106 L HN 0.646 nan 8.230 nan 0.000 0.513 107 S N -1.740 113.976 115.700 0.027 0.000 2.625 107 S HA 0.844 5.308 4.470 -0.009 0.000 0.271 107 S C -0.057 174.566 174.600 0.038 0.000 1.161 107 S CA -0.159 58.055 58.200 0.023 0.000 0.820 107 S CB 2.219 65.430 63.200 0.018 0.000 1.137 107 S HN 0.318 nan 8.310 nan 0.000 0.470 108 G N 1.284 110.103 108.800 0.031 0.000 2.642 108 G HA2 -0.167 3.787 3.960 -0.009 0.000 0.231 108 G HA3 -0.167 3.787 3.960 -0.009 0.000 0.231 108 G C -0.140 174.805 174.900 0.074 0.000 1.338 108 G CA 0.429 45.548 45.100 0.032 0.000 0.883 108 G HN 0.774 nan 8.290 nan 0.000 0.570 109 D N -0.146 120.291 120.400 0.062 0.000 2.264 109 D HA 0.003 4.637 4.640 -0.009 0.000 0.208 109 D C 1.629 178.142 176.300 0.356 0.000 0.966 109 D CA 1.324 55.411 54.000 0.144 0.000 0.864 109 D CB -0.148 40.694 40.800 0.071 0.000 0.933 109 D HN 0.628 nan 8.370 nan 0.000 0.499 110 H N -0.941 118.210 119.070 0.135 0.000 2.505 110 H HA 0.183 4.734 4.556 -0.009 0.000 0.289 110 H C 0.308 175.802 175.328 0.276 0.000 1.052 110 H CA -0.802 55.382 56.048 0.226 0.000 1.156 110 H CB 0.425 30.252 29.762 0.109 0.000 1.507 110 H HN 0.001 nan 8.280 nan 0.000 0.548 111 C N 2.477 121.932 119.300 0.260 0.000 2.590 111 C HA -0.008 4.447 4.460 -0.009 0.000 0.411 111 C C 2.042 176.974 174.990 -0.097 0.000 1.420 111 C CA -0.054 59.004 59.018 0.066 0.000 1.643 111 C CB -1.345 26.403 27.740 0.013 0.000 2.528 111 C HN 0.689 nan 8.230 nan 0.000 0.606 112 I N 4.362 124.834 120.570 -0.164 0.000 3.956 112 I HA 0.354 4.518 4.170 -0.009 0.000 0.333 112 I C 0.552 176.465 176.117 -0.341 0.000 1.302 112 I CA -0.171 60.926 61.300 -0.337 0.000 1.122 112 I CB -0.326 37.513 38.000 -0.270 0.000 1.013 112 I HN 0.467 nan 8.210 nan 0.000 0.405 113 I N 3.588 124.002 120.570 -0.260 0.000 2.683 113 I HA 0.112 4.277 4.170 -0.009 0.000 0.286 113 I C 1.524 177.527 176.117 -0.189 0.000 1.175 113 I CA 1.500 62.671 61.300 -0.216 0.000 1.429 113 I CB 0.450 38.363 38.000 -0.145 0.000 1.371 113 I HN 0.567 nan 8.210 nan 0.000 0.569 114 G N 4.968 113.672 108.800 -0.160 0.000 2.179 114 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.260 114 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.260 114 G C 0.404 175.226 174.900 -0.130 0.000 0.977 114 G CA -0.213 44.816 45.100 -0.118 0.000 0.641 114 G HN 0.612 nan 8.290 nan 0.000 0.533 115 R N -0.585 119.797 120.500 -0.197 0.000 2.719 115 R HA 0.706 5.041 4.340 -0.009 0.000 0.233 115 R C -0.515 175.710 176.300 -0.125 0.000 1.257 115 R CA -0.354 55.626 56.100 -0.199 0.000 1.109 115 R CB 0.704 30.781 30.300 -0.372 0.000 1.447 115 R HN 0.112 nan 8.270 nan 0.000 0.537 116 T N 1.549 116.061 114.554 -0.069 0.000 2.797 116 T HA 0.308 4.652 4.350 -0.009 0.000 0.279 116 T C -0.917 173.780 174.700 -0.006 0.000 0.991 116 T CA -0.596 61.489 62.100 -0.024 0.000 0.979 116 T CB 1.151 70.024 68.868 0.009 0.000 0.943 116 T HN 0.143 nan 8.240 nan 0.000 0.444 117 L N 5.100 126.311 121.223 -0.020 0.000 2.292 117 L HA 0.694 5.028 4.340 -0.009 0.000 0.284 117 L C -0.944 175.912 176.870 -0.024 0.000 1.065 117 L CA -0.115 54.706 54.840 -0.031 0.000 0.806 117 L CB 0.876 42.930 42.059 -0.008 0.000 1.175 117 L HN 0.426 nan 8.230 nan 0.000 0.431 118 V N 5.455 125.360 119.914 -0.015 0.000 2.709 118 V HA 0.531 4.645 4.120 -0.009 0.000 0.308 118 V C -0.692 175.424 176.094 0.037 0.000 1.062 118 V CA -0.804 61.464 62.300 -0.053 0.000 0.901 118 V CB 1.982 33.695 31.823 -0.184 0.000 1.003 118 V HN 0.552 nan 8.190 nan 0.000 0.425 119 V N 4.341 124.272 119.914 0.028 0.000 2.513 119 V HA 0.611 4.726 4.120 -0.009 0.000 0.299 119 V C -0.599 175.474 176.094 -0.036 0.000 1.035 119 V CA -0.197 62.186 62.300 0.138 0.000 0.889 119 V CB 1.568 33.485 31.823 0.156 0.000 0.988 119 V HN 0.921 nan 8.190 nan 0.000 0.440 120 H N 3.338 122.467 119.070 0.098 0.000 2.595 120 H HA 0.325 4.877 4.556 -0.005 0.000 0.346 120 H C 0.616 176.075 175.328 0.219 0.000 1.181 120 H CA -0.001 56.114 56.048 0.112 0.000 1.242 120 H CB 2.179 31.988 29.762 0.078 0.000 1.652 120 H HN 0.861 nan 8.280 nan 0.000 0.548 121 E N 1.301 121.684 120.200 0.305 0.000 2.085 121 E HA -0.133 4.211 4.350 -0.009 0.000 0.194 121 E C -0.371 176.360 176.600 0.218 0.000 0.994 121 E CA 1.380 57.932 56.400 0.255 0.000 0.801 121 E CB 0.361 30.162 29.700 0.169 0.000 0.743 121 E HN 0.421 nan 8.360 nan 0.000 0.453 122 K N -0.942 119.538 120.400 0.133 0.000 2.395 122 K HA 0.567 4.881 4.320 -0.009 0.000 0.245 122 K C -0.996 175.580 176.600 -0.040 0.000 1.017 122 K CA -0.617 55.661 56.287 -0.015 0.000 0.852 122 K CB 1.732 34.244 32.500 0.019 0.000 1.311 122 K HN 0.040 nan 8.250 nan 0.000 0.452 123 A N 1.106 123.876 122.820 -0.083 0.000 2.445 123 A HA 0.027 4.341 4.320 -0.009 0.000 0.242 123 A C -0.219 177.377 177.584 0.020 0.000 1.075 123 A CA 0.041 52.055 52.037 -0.038 0.000 0.777 123 A CB 0.060 19.035 19.000 -0.042 0.000 1.013 123 A HN 0.688 nan 8.150 nan 0.000 0.493 124 D N 1.146 121.584 120.400 0.064 0.000 2.348 124 D HA 0.085 4.719 4.640 -0.009 0.000 0.253 124 D C 0.189 176.563 176.300 0.123 0.000 1.161 124 D CA -0.095 53.988 54.000 0.137 0.000 0.876 124 D CB 0.976 41.935 40.800 0.264 0.000 1.160 124 D HN 0.538 nan 8.370 nan 0.000 0.459 125 D N 3.849 124.319 120.400 0.116 0.000 2.336 125 D HA -0.055 4.579 4.640 -0.009 0.000 0.229 125 D C 1.235 177.598 176.300 0.104 0.000 1.061 125 D CA -0.098 53.954 54.000 0.086 0.000 0.875 125 D CB -0.551 40.282 40.800 0.055 0.000 0.904 125 D HN 0.572 nan 8.370 nan 0.000 0.525 126 L N -1.731 119.590 121.223 0.165 0.000 4.496 126 L HA -0.232 4.102 4.340 -0.009 0.000 0.419 126 L C 1.342 178.244 176.870 0.053 0.000 1.139 126 L CA 0.204 55.095 54.840 0.085 0.000 0.975 126 L CB -2.201 39.877 42.059 0.032 0.000 2.099 126 L HN 0.412 nan 8.230 nan 0.000 0.818 127 G N -0.804 108.110 108.800 0.190 0.000 2.148 127 G HA2 -0.289 3.666 3.960 -0.009 0.000 0.254 127 G HA3 -0.289 3.666 3.960 -0.009 0.000 0.254 127 G C 0.556 175.487 174.900 0.052 0.000 0.981 127 G CA 0.583 45.770 45.100 0.146 0.000 0.670 127 G HN 0.321 nan 8.290 nan 0.000 0.528 128 K N 0.231 120.658 120.400 0.044 0.000 2.537 128 K HA 0.321 4.635 4.320 -0.009 0.000 0.206 128 K C 1.921 178.533 176.600 0.020 0.000 1.041 128 K CA 0.424 56.723 56.287 0.020 0.000 1.090 128 K CB 0.680 33.188 32.500 0.012 0.000 0.833 128 K HN 0.345 nan 8.250 nan 0.000 0.493 129 G N 0.570 109.385 108.800 0.026 0.000 2.650 129 G HA2 0.030 3.985 3.960 -0.009 0.000 0.214 129 G HA3 0.030 3.985 3.960 -0.009 0.000 0.214 129 G C 0.962 175.868 174.900 0.010 0.000 1.136 129 G CA 0.470 45.581 45.100 0.018 0.000 0.789 129 G HN 0.377 nan 8.290 nan 0.000 0.536 130 G N 0.001 108.807 108.800 0.009 0.000 2.160 130 G HA2 -0.254 3.701 3.960 -0.009 0.000 0.244 130 G HA3 -0.254 3.701 3.960 -0.009 0.000 0.244 130 G C 0.001 174.902 174.900 0.003 0.000 1.022 130 G CA 0.323 45.425 45.100 0.004 0.000 0.741 130 G HN 1.024 nan 8.290 nan 0.000 0.508 131 N N -1.786 116.915 118.700 0.002 0.000 2.525 131 N HA 0.492 5.226 4.740 -0.009 0.000 0.270 131 N C 0.512 176.019 175.510 -0.004 0.000 1.321 131 N CA -0.631 52.419 53.050 -0.001 0.000 0.797 131 N CB 0.981 39.468 38.487 -0.001 0.000 1.529 131 N HN -0.106 nan 8.380 nan 0.000 0.491 132 E N 0.536 120.732 120.200 -0.006 0.000 2.077 132 E HA -0.154 4.191 4.350 -0.009 0.000 0.193 132 E C 1.107 177.696 176.600 -0.019 0.000 0.989 132 E CA 1.446 57.840 56.400 -0.010 0.000 0.800 132 E CB 0.022 29.717 29.700 -0.009 0.000 0.746 132 E HN 0.529 nan 8.360 nan 0.000 0.452 133 E N 0.147 120.334 120.200 -0.022 0.000 2.150 133 E HA -0.135 4.210 4.350 -0.009 0.000 0.193 133 E C 2.077 178.641 176.600 -0.060 0.000 0.985 133 E CA 0.777 57.152 56.400 -0.042 0.000 0.814 133 E CB -0.340 29.340 29.700 -0.032 0.000 0.752 133 E HN 0.147 nan 8.360 nan 0.000 0.466 134 S N 0.648 116.330 115.700 -0.030 0.000 2.383 134 S HA -0.153 4.311 4.470 -0.009 0.000 0.229 134 S C 2.098 176.703 174.600 0.008 0.000 1.030 134 S CA 2.099 60.292 58.200 -0.012 0.000 1.002 134 S CB -0.287 62.923 63.200 0.017 0.000 0.829 134 S HN 0.467 nan 8.310 nan 0.000 0.467 135 T N -2.022 112.535 114.554 0.004 0.000 3.113 135 T HA 0.221 4.565 4.350 -0.009 0.000 0.256 135 T C 1.488 176.201 174.700 0.023 0.000 1.131 135 T CA 0.781 62.894 62.100 0.022 0.000 1.074 135 T CB -0.012 68.857 68.868 0.002 0.000 0.944 135 T HN 0.443 nan 8.240 nan 0.000 0.516 136 K N 0.702 121.077 120.400 -0.041 0.000 2.325 136 K HA 0.092 4.407 4.320 -0.009 0.000 0.203 136 K C 2.101 178.521 176.600 -0.300 0.000 1.128 136 K CA 1.022 57.266 56.287 -0.072 0.000 0.931 136 K CB 0.506 32.950 32.500 -0.093 0.000 1.125 136 K HN 0.396 nan 8.250 nan 0.000 0.487 137 T N -4.461 109.825 114.554 -0.446 0.000 2.958 137 T HA 0.244 4.588 4.350 -0.009 0.000 0.256 137 T C 1.185 175.453 174.700 -0.720 0.000 0.983 137 T CA 0.587 62.299 62.100 -0.647 0.000 0.924 137 T CB 1.003 69.698 68.868 -0.289 0.000 1.136 137 T HN 0.301 nan 8.240 nan 0.000 0.506 138 G N 2.530 110.959 108.800 -0.619 0.000 2.162 138 G HA2 -0.317 3.637 3.960 -0.009 0.000 0.260 138 G HA3 -0.317 3.637 3.960 -0.009 0.000 0.260 138 G C 0.362 175.233 174.900 -0.049 0.000 0.976 138 G CA 0.105 45.077 45.100 -0.215 0.000 0.655 138 G HN 0.675 nan 8.290 nan 0.000 0.533 139 N N -1.848 116.807 118.700 -0.075 0.000 2.727 139 N HA -0.238 4.496 4.740 -0.009 0.000 0.249 139 N C 1.202 176.713 175.510 0.000 0.000 1.048 139 N CA 1.479 54.517 53.050 -0.021 0.000 0.714 139 N CB -1.356 37.129 38.487 -0.004 0.000 0.959 139 N HN 1.620 nan 8.380 nan 0.000 0.544 140 A N -0.318 122.486 122.820 -0.026 0.000 2.278 140 A HA 0.490 4.805 4.320 -0.009 0.000 0.212 140 A C 1.543 179.180 177.584 0.089 0.000 1.213 140 A CA 1.228 53.246 52.037 -0.032 0.000 0.840 140 A CB -0.188 18.686 19.000 -0.211 0.000 0.866 140 A HN 1.139 nan 8.150 nan 0.000 0.489 141 G N -0.010 108.859 108.800 0.116 0.000 2.601 141 G HA2 -0.131 3.823 3.960 -0.009 0.000 0.252 141 G HA3 -0.131 3.823 3.960 -0.009 0.000 0.252 141 G C 0.389 175.471 174.900 0.304 0.000 1.294 141 G CA 0.153 45.352 45.100 0.166 0.000 0.912 141 G HN 1.749 nan 8.290 nan 0.000 0.574 142 S N -0.376 115.450 115.700 0.211 0.000 2.589 142 S HA 0.494 4.958 4.470 -0.009 0.000 0.265 142 S C 0.518 175.174 174.600 0.094 0.000 1.342 142 S CA 0.334 58.627 58.200 0.155 0.000 1.005 142 S CB 0.912 64.158 63.200 0.078 0.000 0.909 142 S HN 0.798 nan 8.310 nan 0.000 0.555 143 R N 1.619 122.081 120.500 -0.063 0.000 2.235 143 R HA 0.293 4.627 4.340 -0.009 0.000 0.338 143 R C 0.543 176.746 176.300 -0.161 0.000 1.087 143 R CA -0.244 55.679 56.100 -0.296 0.000 0.948 143 R CB 0.093 30.228 30.300 -0.274 0.000 1.099 143 R HN 0.650 nan 8.270 nan 0.000 0.483 144 L N 1.328 122.468 121.223 -0.138 0.000 2.131 144 L HA 0.129 4.464 4.340 -0.009 0.000 0.206 144 L C 0.899 177.724 176.870 -0.076 0.000 1.087 144 L CA 0.691 55.488 54.840 -0.072 0.000 0.767 144 L CB -0.012 42.019 42.059 -0.048 0.000 0.917 144 L HN 0.579 nan 8.230 nan 0.000 0.441 145 A N -1.140 121.625 122.820 -0.092 0.000 2.612 145 A HA 0.625 4.939 4.320 -0.009 0.000 0.293 145 A C -1.168 176.375 177.584 -0.068 0.000 1.075 145 A CA -0.501 51.497 52.037 -0.065 0.000 0.680 145 A CB 1.312 20.285 19.000 -0.045 0.000 1.279 145 A HN 0.243 nan 8.150 nan 0.000 0.411 146 c N -1.002 117.569 118.600 -0.050 0.000 3.306 146 c HA 1.049 5.613 4.570 -0.009 0.000 0.335 146 c C 0.052 174.128 174.090 -0.024 0.000 1.382 146 c CA -0.023 56.279 56.329 -0.045 0.000 1.254 146 c CB 1.198 43.658 42.510 -0.083 0.000 1.555 146 c HN 2.533 nan 8.230 nan 0.000 0.463 147 G N -0.176 108.615 108.800 -0.015 0.000 2.646 147 G HA2 0.635 4.589 3.960 -0.009 0.000 0.291 147 G HA3 0.635 4.589 3.960 -0.009 0.000 0.291 147 G C -1.729 173.163 174.900 -0.013 0.000 1.445 147 G CA -0.457 44.638 45.100 -0.009 0.000 0.814 147 G HN 1.313 nan 8.290 nan 0.000 0.495 148 V N 0.964 120.867 119.914 -0.018 0.000 2.607 148 V HA 0.353 4.468 4.120 -0.009 0.000 0.289 148 V C 0.459 176.526 176.094 -0.044 0.000 1.053 148 V CA -0.426 61.854 62.300 -0.034 0.000 0.996 148 V CB 1.423 33.228 31.823 -0.030 0.000 0.995 148 V HN 0.543 nan 8.190 nan 0.000 0.476 149 I N 4.093 124.608 120.570 -0.091 0.000 2.379 149 I HA 0.428 4.592 4.170 -0.009 0.000 0.290 149 I C 0.943 176.985 176.117 -0.125 0.000 1.063 149 I CA 0.469 61.685 61.300 -0.140 0.000 1.351 149 I CB 0.680 38.489 38.000 -0.319 0.000 1.410 149 I HN 0.741 nan 8.210 nan 0.000 0.505 150 G N 6.537 115.292 108.800 -0.076 0.000 2.454 150 G HA2 0.664 4.619 3.960 -0.009 0.000 0.329 150 G HA3 0.664 4.619 3.960 -0.009 0.000 0.329 150 G C -0.395 174.477 174.900 -0.047 0.000 1.177 150 G CA -0.808 44.258 45.100 -0.056 0.000 0.951 150 G HN 0.475 nan 8.290 nan 0.000 0.485 151 I N 1.093 121.640 120.570 -0.038 0.000 2.618 151 I HA 0.329 4.494 4.170 -0.009 0.000 0.284 151 I C 0.875 176.991 176.117 -0.002 0.000 1.146 151 I CA 0.199 61.487 61.300 -0.020 0.000 1.425 151 I CB 1.063 39.053 38.000 -0.017 0.000 1.383 151 I HN 0.491 nan 8.210 nan 0.000 0.562 152 A N 6.176 129.004 122.820 0.014 0.000 2.384 152 A HA 0.493 4.807 4.320 -0.009 0.000 0.312 152 A C -0.371 177.230 177.584 0.028 0.000 1.113 152 A CA -0.602 51.448 52.037 0.021 0.000 0.779 152 A CB 1.450 20.466 19.000 0.027 0.000 1.307 152 A HN 0.725 nan 8.150 nan 0.000 0.436 153 Q N 0.000 119.816 119.800 0.027 0.000 2.315 153 Q HA 0.000 4.334 4.340 -0.009 0.000 0.214 153 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481