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 2nnx_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVQEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD 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 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 T N 0.205 114.785 114.554 0.043 0.000 3.177 2 T HA 0.348 4.697 4.350 -0.001 0.000 0.262 2 T C 0.316 175.073 174.700 0.096 0.000 0.959 2 T CA 1.142 63.280 62.100 0.064 0.000 0.996 2 T CB -0.062 68.838 68.868 0.053 0.000 1.185 2 T HN 0.643 nan 8.240 nan 0.000 0.486 3 K N 0.733 121.185 120.400 0.087 0.000 2.426 3 K HA 0.820 5.140 4.320 -0.001 0.000 0.251 3 K C -1.388 175.260 176.600 0.080 0.000 0.941 3 K CA -0.827 55.529 56.287 0.114 0.000 0.808 3 K CB 2.438 35.005 32.500 0.113 0.000 1.265 3 K HN 0.230 nan 8.250 nan 0.000 0.432 4 A N 1.122 124.012 122.820 0.116 0.000 2.569 4 A HA 0.842 5.162 4.320 -0.001 0.000 0.290 4 A C -1.675 176.013 177.584 0.173 0.000 1.136 4 A CA -0.737 51.345 52.037 0.076 0.000 0.710 4 A CB 2.057 21.007 19.000 -0.083 0.000 1.303 4 A HN 0.395 nan 8.150 nan 0.000 0.413 5 V N -0.734 119.254 119.914 0.124 0.000 3.012 5 V HA 0.662 4.781 4.120 -0.001 0.000 0.307 5 V C -1.455 174.713 176.094 0.123 0.000 1.166 5 V CA -0.322 62.048 62.300 0.116 0.000 0.974 5 V CB 1.770 33.597 31.823 0.007 0.000 1.040 5 V HN 1.631 nan 8.190 nan 0.000 0.428 6 C N 5.634 125.016 119.300 0.136 0.000 2.481 6 C HA 0.772 5.231 4.460 -0.001 0.000 0.324 6 C C -0.795 174.224 174.990 0.047 0.000 1.170 6 C CA -0.347 58.738 59.018 0.112 0.000 1.361 6 C CB 0.911 28.784 27.740 0.222 0.000 1.977 6 C HN 0.788 nan 8.230 nan 0.000 0.459 7 V N 7.170 127.099 119.914 0.025 0.000 2.364 7 V HA 0.388 4.508 4.120 -0.001 0.000 0.272 7 V C -0.281 175.823 176.094 0.017 0.000 1.036 7 V CA -0.366 61.940 62.300 0.010 0.000 0.880 7 V CB 1.066 32.889 31.823 -0.000 0.000 0.991 7 V HN 0.656 nan 8.190 nan 0.000 0.460 8 L N 7.141 128.376 121.223 0.020 0.000 2.265 8 L HA 0.547 4.886 4.340 -0.001 0.000 0.288 8 L C 0.275 177.148 176.870 0.005 0.000 1.058 8 L CA 0.274 55.128 54.840 0.023 0.000 0.809 8 L CB 0.794 42.879 42.059 0.044 0.000 1.179 8 L HN 0.592 nan 8.230 nan 0.000 0.429 9 K N 1.820 122.221 120.400 0.001 0.000 2.482 9 K HA 0.889 5.208 4.320 -0.001 0.000 0.257 9 K C -0.287 176.307 176.600 -0.009 0.000 0.969 9 K CA -0.926 55.357 56.287 -0.006 0.000 0.842 9 K CB 2.762 35.258 32.500 -0.006 0.000 1.359 9 K HN 0.660 nan 8.250 nan 0.000 0.441 10 G N -0.088 108.704 108.800 -0.013 0.000 2.947 10 G HA2 0.161 4.120 3.960 -0.001 0.000 0.293 10 G HA3 0.161 4.120 3.960 -0.001 0.000 0.293 10 G C -0.590 174.303 174.900 -0.012 0.000 1.243 10 G CA -0.316 44.776 45.100 -0.015 0.000 0.802 10 G HN 0.445 nan 8.290 nan 0.000 0.560 11 D N -0.364 120.028 120.400 -0.012 0.000 2.289 11 D HA 0.166 4.806 4.640 -0.001 0.000 0.207 11 D C 1.559 177.854 176.300 -0.008 0.000 0.966 11 D CA 1.195 55.190 54.000 -0.009 0.000 0.868 11 D CB 0.299 41.095 40.800 -0.007 0.000 0.943 11 D HN 0.423 nan 8.370 nan 0.000 0.514 12 G N 0.467 109.261 108.800 -0.010 0.000 2.940 12 G HA2 0.312 4.272 3.960 -0.001 0.000 0.164 12 G HA3 0.312 4.272 3.960 -0.001 0.000 0.164 12 G C -1.636 173.256 174.900 -0.013 0.000 1.326 12 G CA -0.415 44.679 45.100 -0.009 0.000 1.020 12 G HN -0.049 nan 8.290 nan 0.000 0.586 13 P HA 0.170 nan 4.420 nan 0.000 0.245 13 P C 0.161 177.445 177.300 -0.027 0.000 1.206 13 P CA -0.012 63.077 63.100 -0.018 0.000 0.781 13 P CB 0.253 31.943 31.700 -0.016 0.000 0.994 14 V N 2.842 122.737 119.914 -0.033 0.000 2.470 14 V HA 0.144 4.263 4.120 -0.001 0.000 0.276 14 V C 0.465 176.540 176.094 -0.032 0.000 1.040 14 V CA 0.249 62.522 62.300 -0.045 0.000 1.008 14 V CB -0.082 31.705 31.823 -0.059 0.000 0.990 14 V HN 0.300 nan 8.190 nan 0.000 0.477 15 Q N 3.822 123.602 119.800 -0.033 0.000 2.391 15 Q HA 0.834 5.173 4.340 -0.001 0.000 0.279 15 Q C -0.588 175.395 176.000 -0.028 0.000 1.028 15 Q CA -0.900 54.889 55.803 -0.024 0.000 0.836 15 Q CB 2.700 31.426 28.738 -0.020 0.000 1.414 15 Q HN 0.786 nan 8.270 nan 0.000 0.397 16 G N 1.043 109.831 108.800 -0.021 0.000 2.576 16 G HA2 0.583 4.542 3.960 -0.001 0.000 0.290 16 G HA3 0.583 4.542 3.960 -0.001 0.000 0.290 16 G C -1.749 173.134 174.900 -0.029 0.000 1.442 16 G CA -0.853 44.229 45.100 -0.030 0.000 0.792 16 G HN 0.561 nan 8.290 nan 0.000 0.491 17 I N 1.189 121.727 120.570 -0.054 0.000 2.418 17 I HA 0.404 4.573 4.170 -0.001 0.000 0.287 17 I C -0.730 175.300 176.117 -0.146 0.000 1.008 17 I CA -0.797 60.456 61.300 -0.077 0.000 1.104 17 I CB 1.875 39.828 38.000 -0.078 0.000 1.264 17 I HN 0.146 nan 8.210 nan 0.000 0.438 18 I N 5.809 126.288 120.570 -0.153 0.000 2.406 18 I HA 0.358 4.527 4.170 -0.001 0.000 0.290 18 I C -0.303 175.540 176.117 -0.457 0.000 0.999 18 I CA -0.563 60.553 61.300 -0.306 0.000 1.124 18 I CB 1.458 39.349 38.000 -0.183 0.000 1.289 18 I HN 0.542 nan 8.210 nan 0.000 0.441 19 N N 6.088 124.293 118.700 -0.825 0.000 2.487 19 N HA 0.578 5.317 4.740 -0.001 0.000 0.292 19 N C -1.196 173.744 175.510 -0.949 0.000 1.108 19 N CA -0.232 52.245 53.050 -0.955 0.000 0.956 19 N CB 2.118 39.554 38.487 -1.751 0.000 1.176 19 N HN 0.269 nan 8.380 nan 0.000 0.484 20 F N 0.111 119.882 119.950 -0.299 0.000 2.540 20 F HA 0.363 4.889 4.527 -0.002 0.000 0.317 20 F C 0.403 176.278 175.800 0.127 0.000 1.104 20 F CA -0.759 57.234 58.000 -0.011 0.000 0.913 20 F CB 2.262 41.263 39.000 0.002 0.000 1.170 20 F HN 0.281 nan 8.300 nan 0.000 0.450 21 E N 2.348 122.820 120.200 0.454 0.000 2.275 21 E HA 0.303 4.652 4.350 -0.001 0.000 0.270 21 E C -1.774 174.971 176.600 0.242 0.000 0.882 21 E CA -0.728 55.883 56.400 0.353 0.000 0.758 21 E CB 2.186 32.138 29.700 0.420 0.000 1.195 21 E HN 0.726 nan 8.360 nan 0.000 0.419 22 Q N 4.056 123.958 119.800 0.169 0.000 2.303 22 Q HA 0.270 4.609 4.340 -0.001 0.000 0.267 22 Q C -0.290 175.761 176.000 0.086 0.000 1.011 22 Q CA -0.334 55.540 55.803 0.119 0.000 0.740 22 Q CB 1.198 29.998 28.738 0.103 0.000 1.250 22 Q HN 0.517 nan 8.270 nan 0.000 0.458 23 K N 1.757 122.199 120.400 0.070 0.000 2.243 23 K HA 0.070 4.389 4.320 -0.001 0.000 0.201 23 K C -0.290 176.334 176.600 0.040 0.000 1.051 23 K CA 0.814 57.132 56.287 0.051 0.000 0.970 23 K CB 0.508 33.032 32.500 0.038 0.000 0.755 23 K HN 0.498 nan 8.250 nan 0.000 0.465 24 E N 0.754 120.977 120.200 0.039 0.000 2.272 24 E HA 0.107 4.456 4.350 -0.001 0.000 0.269 24 E C -1.134 175.484 176.600 0.031 0.000 0.877 24 E CA -0.557 55.861 56.400 0.030 0.000 0.755 24 E CB 2.073 31.788 29.700 0.024 0.000 1.192 24 E HN 0.059 nan 8.360 nan 0.000 0.422 25 S N 2.406 118.120 115.700 0.023 0.000 2.552 25 S HA -0.008 4.461 4.470 -0.001 0.000 0.289 25 S C 0.535 175.145 174.600 0.016 0.000 1.304 25 S CA 0.411 58.622 58.200 0.018 0.000 1.063 25 S CB 0.145 63.351 63.200 0.010 0.000 0.848 25 S HN 0.896 nan 8.310 nan 0.000 0.499 26 N N 0.290 118.999 118.700 0.016 0.000 2.936 26 N HA -0.147 4.592 4.740 -0.001 0.000 0.236 26 N C 0.527 176.053 175.510 0.027 0.000 0.930 26 N CA 1.097 54.156 53.050 0.015 0.000 0.966 26 N CB -1.582 36.906 38.487 0.000 0.000 1.090 26 N HN 0.968 nan 8.380 nan 0.000 0.592 27 G N 0.652 109.473 108.800 0.035 0.000 2.616 27 G HA2 0.455 4.414 3.960 -0.001 0.000 0.268 27 G HA3 0.455 4.414 3.960 -0.001 0.000 0.268 27 G C -2.327 172.606 174.900 0.055 0.000 1.213 27 G CA -0.664 44.459 45.100 0.040 0.000 0.926 27 G HN -0.038 nan 8.290 nan 0.000 0.523 28 P HA 0.144 nan 4.420 nan 0.000 0.267 28 P C -0.453 176.906 177.300 0.098 0.000 1.200 28 P CA -0.139 63.004 63.100 0.072 0.000 0.772 28 P CB 1.006 32.741 31.700 0.058 0.000 0.855 29 V N 3.825 123.817 119.914 0.129 0.000 2.370 29 V HA 0.239 4.358 4.120 -0.001 0.000 0.283 29 V C 0.692 176.908 176.094 0.203 0.000 1.023 29 V CA -0.579 61.831 62.300 0.183 0.000 0.857 29 V CB 0.996 32.952 31.823 0.222 0.000 0.985 29 V HN 0.408 nan 8.190 nan 0.000 0.443 30 K N 3.472 124.011 120.400 0.231 0.000 2.297 30 K HA 0.571 4.890 4.320 -0.001 0.000 0.286 30 K C -0.928 175.892 176.600 0.367 0.000 1.053 30 K CA -0.310 56.132 56.287 0.258 0.000 0.940 30 K CB 1.492 34.108 32.500 0.193 0.000 1.019 30 K HN 0.504 nan 8.250 nan 0.000 0.475 31 V N 4.265 124.340 119.914 0.268 0.000 2.407 31 V HA 0.505 4.624 4.120 -0.001 0.000 0.291 31 V C -0.972 175.229 176.094 0.179 0.000 1.018 31 V CA -0.888 61.443 62.300 0.052 0.000 0.842 31 V CB 0.172 31.995 31.823 0.000 0.000 0.996 31 V HN 0.915 nan 8.190 nan 0.000 0.426 32 W N 3.644 124.824 121.300 -0.199 0.000 3.296 32 W HA 0.931 5.591 4.660 -0.001 0.000 0.314 32 W C -0.144 176.293 176.519 -0.137 0.000 1.238 32 W CA -0.032 57.232 57.345 -0.134 0.000 1.193 32 W CB 1.400 30.811 29.460 -0.082 0.000 1.383 32 W HN 0.970 nan 8.180 nan 0.000 0.545 33 G N 0.565 109.316 108.800 -0.081 0.000 2.404 33 G HA2 0.421 4.380 3.960 -0.001 0.000 0.253 33 G HA3 0.421 4.380 3.960 -0.001 0.000 0.253 33 G C -1.667 173.190 174.900 -0.072 0.000 1.253 33 G CA -0.343 44.668 45.100 -0.149 0.000 0.917 33 G HN 0.883 nan 8.290 nan 0.000 0.480 34 S N -0.722 114.925 115.700 -0.088 0.000 2.547 34 S HA 0.778 5.247 4.470 -0.001 0.000 0.281 34 S C -0.970 173.582 174.600 -0.080 0.000 1.118 34 S CA -0.576 57.583 58.200 -0.068 0.000 0.947 34 S CB 0.898 64.075 63.200 -0.038 0.000 1.053 34 S HN 0.635 nan 8.310 nan 0.000 0.482 35 I N 4.552 125.067 120.570 -0.091 0.000 2.498 35 I HA 0.501 4.670 4.170 -0.001 0.000 0.290 35 I C -0.205 175.865 176.117 -0.079 0.000 1.032 35 I CA -0.755 60.494 61.300 -0.085 0.000 1.073 35 I CB 2.083 40.019 38.000 -0.107 0.000 1.251 35 I HN 0.562 nan 8.210 nan 0.000 0.426 36 K N 3.108 123.469 120.400 -0.065 0.000 2.313 36 K HA 0.828 5.147 4.320 -0.001 0.000 0.235 36 K C 0.569 177.130 176.600 -0.065 0.000 1.035 36 K CA -0.381 55.871 56.287 -0.057 0.000 0.868 36 K CB 1.860 34.337 32.500 -0.038 0.000 1.232 36 K HN 0.754 nan 8.250 nan 0.000 0.459 37 G N 0.166 108.934 108.800 -0.054 0.000 2.136 37 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.242 37 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.242 37 G C -0.308 174.548 174.900 -0.073 0.000 0.989 37 G CA 0.319 45.389 45.100 -0.051 0.000 0.682 37 G HN 0.355 nan 8.290 nan 0.000 0.522 38 L N 1.248 122.407 121.223 -0.106 0.000 2.360 38 L HA 0.621 4.960 4.340 -0.001 0.000 0.271 38 L C 1.439 178.296 176.870 -0.023 0.000 1.057 38 L CA -0.466 54.269 54.840 -0.176 0.000 0.803 38 L CB 1.370 43.196 42.059 -0.390 0.000 1.207 38 L HN 0.325 nan 8.230 nan 0.000 0.445 39 T N -1.789 112.819 114.554 0.091 0.000 2.918 39 T HA 0.091 4.440 4.350 -0.001 0.000 0.302 39 T C 0.039 174.884 174.700 0.242 0.000 1.045 39 T CA -0.727 61.473 62.100 0.167 0.000 1.114 39 T CB 0.921 69.894 68.868 0.175 0.000 0.965 39 T HN 0.629 nan 8.240 nan 0.000 0.540 40 E N 0.930 121.205 120.200 0.124 0.000 2.452 40 E HA 0.398 4.747 4.350 -0.001 0.000 0.261 40 E C 0.853 177.501 176.600 0.080 0.000 0.987 40 E CA 0.850 57.305 56.400 0.092 0.000 0.926 40 E CB -0.459 29.269 29.700 0.047 0.000 0.934 40 E HN 1.111 nan 8.360 nan 0.000 0.452 41 G N 2.613 111.453 108.800 0.067 0.000 2.384 41 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.204 41 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.204 41 G C -1.061 173.826 174.900 -0.022 0.000 1.237 41 G CA -0.524 44.576 45.100 -0.001 0.000 1.060 41 G HN 0.547 nan 8.290 nan 0.000 0.514 42 L N 1.436 122.576 121.223 -0.139 0.000 2.312 42 L HA 0.622 4.961 4.340 -0.001 0.000 0.281 42 L C 0.055 176.728 176.870 -0.328 0.000 1.070 42 L CA -0.764 54.007 54.840 -0.116 0.000 0.805 42 L CB 1.382 43.405 42.059 -0.060 0.000 1.174 42 L HN 0.564 nan 8.230 nan 0.000 0.434 43 H N 1.743 120.844 119.070 0.052 0.000 2.689 43 H HA 0.223 4.778 4.556 -0.002 0.000 0.346 43 H C -0.007 175.408 175.328 0.145 0.000 1.037 43 H CA -0.751 55.354 56.048 0.095 0.000 1.234 43 H CB 2.010 31.822 29.762 0.084 0.000 1.572 43 H HN 0.772 nan 8.280 nan 0.000 0.524 44 G N 1.989 110.942 108.800 0.254 0.000 2.321 44 G HA2 0.131 4.091 3.960 -0.001 0.000 0.237 44 G HA3 0.131 4.091 3.960 -0.001 0.000 0.237 44 G C -0.878 174.253 174.900 0.385 0.000 1.282 44 G CA 0.280 45.518 45.100 0.229 0.000 0.886 44 G HN 0.401 nan 8.290 nan 0.000 0.528 45 F N 5.010 125.030 119.950 0.116 0.000 2.671 45 F HA 0.598 5.124 4.527 -0.002 0.000 0.332 45 F C -0.070 175.773 175.800 0.070 0.000 1.189 45 F CA -1.136 56.930 58.000 0.111 0.000 0.988 45 F CB 1.160 40.214 39.000 0.090 0.000 1.258 45 F HN 0.712 nan 8.300 nan 0.000 0.471 46 R N 3.860 124.172 120.500 -0.312 0.000 2.766 46 R HA 0.727 5.066 4.340 -0.001 0.000 0.270 46 R C -2.378 173.751 176.300 -0.285 0.000 1.035 46 R CA -0.835 55.084 56.100 -0.302 0.000 0.911 46 R CB 1.107 31.225 30.300 -0.304 0.000 1.243 46 R HN 0.271 nan 8.270 nan 0.000 0.460 47 V N 1.917 121.722 119.914 -0.182 0.000 2.347 47 V HA 0.337 4.456 4.120 -0.001 0.000 0.280 47 V C 0.221 176.283 176.094 -0.054 0.000 1.021 47 V CA -0.686 61.548 62.300 -0.110 0.000 0.847 47 V CB 1.256 33.042 31.823 -0.062 0.000 0.990 47 V HN 0.561 nan 8.190 nan 0.000 0.444 48 Q N 2.054 121.822 119.800 -0.054 0.000 2.260 48 Q HA 0.243 4.583 4.340 -0.001 0.000 0.238 48 Q C 1.117 177.054 176.000 -0.105 0.000 0.948 48 Q CA -0.348 55.448 55.803 -0.010 0.000 0.895 48 Q CB 1.681 30.441 28.738 0.037 0.000 1.218 48 Q HN 0.810 nan 8.270 nan 0.000 0.470 49 E N 1.151 121.241 120.200 -0.183 0.000 2.077 49 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 49 E C -0.524 175.711 176.600 -0.608 0.000 0.989 49 E CA 0.967 57.088 56.400 -0.465 0.000 0.800 49 E CB 0.267 29.493 29.700 -0.791 0.000 0.746 49 E HN 0.341 nan 8.360 nan 0.000 0.452 50 F N -0.797 119.120 119.950 -0.055 0.000 2.450 50 F HA 0.421 4.947 4.527 -0.000 0.000 0.332 50 F C 1.001 176.753 175.800 -0.079 0.000 1.093 50 F CA -0.732 57.227 58.000 -0.069 0.000 1.003 50 F CB 1.775 40.755 39.000 -0.033 0.000 1.151 50 F HN -0.139 nan 8.300 nan 0.000 0.474 51 G N 1.012 109.874 108.800 0.102 0.000 3.574 51 G HA2 0.065 4.025 3.960 -0.001 0.000 0.262 51 G HA3 0.065 4.025 3.960 -0.001 0.000 0.262 51 G C -0.701 174.224 174.900 0.042 0.000 1.231 51 G CA -0.120 44.995 45.100 0.026 0.000 1.608 51 G HN 0.486 nan 8.290 nan 0.000 0.628 52 D N 0.501 120.948 120.400 0.078 0.000 2.427 52 D HA 0.179 4.818 4.640 -0.001 0.000 0.226 52 D C 0.084 176.401 176.300 0.028 0.000 1.076 52 D CA -0.609 53.411 54.000 0.034 0.000 0.849 52 D CB 0.707 41.512 40.800 0.009 0.000 1.052 52 D HN 0.000 nan 8.370 nan 0.000 0.515 53 N N 1.993 120.698 118.700 0.009 0.000 2.389 53 N HA 0.004 4.743 4.740 -0.001 0.000 0.260 53 N C 1.306 176.815 175.510 -0.003 0.000 1.191 53 N CA 0.047 53.101 53.050 0.006 0.000 0.885 53 N CB 0.787 39.275 38.487 0.002 0.000 1.162 53 N HN 0.461 nan 8.380 nan 0.000 0.512 54 T N -2.594 111.955 114.554 -0.008 0.000 2.867 54 T HA -0.008 4.341 4.350 -0.001 0.000 0.268 54 T C 1.226 175.920 174.700 -0.011 0.000 1.057 54 T CA 0.840 62.932 62.100 -0.013 0.000 1.136 54 T CB 0.089 68.944 68.868 -0.022 0.000 0.874 54 T HN 0.126 nan 8.240 nan 0.000 0.466 55 A N 0.671 123.487 122.820 -0.008 0.000 2.911 55 A HA 0.745 5.064 4.320 -0.001 0.000 0.304 55 A C 1.096 178.679 177.584 -0.001 0.000 1.144 55 A CA -0.026 52.008 52.037 -0.005 0.000 0.988 55 A CB -0.744 18.253 19.000 -0.006 0.000 1.141 55 A HN 1.216 nan 8.150 nan 0.000 0.552 56 G N -1.063 107.736 108.800 -0.001 0.000 2.584 56 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.229 56 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.229 56 G C 0.873 175.775 174.900 0.004 0.000 1.320 56 G CA -0.227 44.873 45.100 -0.001 0.000 0.891 56 G HN 0.806 nan 8.290 nan 0.000 0.573 57 c N 0.754 119.354 118.600 -0.000 0.000 2.448 57 c HA 0.094 4.664 4.570 -0.001 0.000 0.280 57 c C 3.289 177.395 174.090 0.026 0.000 1.398 57 c CA 2.305 58.637 56.329 0.004 0.000 1.774 57 c CB -1.820 40.676 42.510 -0.023 0.000 1.888 57 c HN 1.186 nan 8.230 nan 0.000 0.519 58 T N -0.447 114.122 114.554 0.026 0.000 2.788 58 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 58 T C 1.688 176.423 174.700 0.058 0.000 1.044 58 T CA 2.010 64.136 62.100 0.043 0.000 1.139 58 T CB -0.628 68.258 68.868 0.031 0.000 0.867 58 T HN 0.481 nan 8.240 nan 0.000 0.454 59 S N 1.995 117.721 115.700 0.042 0.000 2.440 59 S HA 0.040 4.509 4.470 -0.001 0.000 0.240 59 S C 2.373 177.034 174.600 0.102 0.000 1.014 59 S CA 0.878 59.103 58.200 0.042 0.000 0.980 59 S CB -0.681 62.527 63.200 0.013 0.000 0.775 59 S HN 0.819 nan 8.310 nan 0.000 0.499 60 A N 0.828 123.723 122.820 0.126 0.000 2.119 60 A HA 0.481 4.800 4.320 -0.001 0.000 0.216 60 A C 1.400 179.153 177.584 0.281 0.000 1.152 60 A CA 0.891 53.041 52.037 0.188 0.000 0.708 60 A CB -0.891 18.168 19.000 0.099 0.000 0.805 60 A HN 0.864 nan 8.150 nan 0.000 0.460 61 G N -0.777 108.171 108.800 0.247 0.000 2.632 61 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.224 61 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.224 61 G C -2.669 172.319 174.900 0.147 0.000 1.341 61 G CA -0.329 44.930 45.100 0.265 0.000 0.880 61 G HN 0.443 nan 8.290 nan 0.000 0.566 62 P HA 0.206 nan 4.420 nan 0.000 0.273 62 P C 0.114 177.459 177.300 0.076 0.000 1.250 62 P CA -0.146 62.970 63.100 0.027 0.000 0.793 62 P CB 0.049 31.713 31.700 -0.060 0.000 1.011 63 H N -0.594 118.416 119.070 -0.101 0.000 3.064 63 H HA -0.052 4.503 4.556 -0.002 0.000 0.329 63 H C 0.185 175.433 175.328 -0.133 0.000 1.020 63 H CA -0.562 55.437 56.048 -0.082 0.000 1.402 63 H CB -0.067 29.680 29.762 -0.025 0.000 1.379 63 H HN 0.306 nan 8.280 nan 0.000 0.594 64 F N 3.611 123.502 119.950 -0.098 0.000 2.571 64 F HA -0.027 4.499 4.527 -0.002 0.000 0.384 64 F C 0.302 176.013 175.800 -0.148 0.000 1.058 64 F CA -0.350 57.548 58.000 -0.169 0.000 1.200 64 F CB -0.030 38.875 39.000 -0.157 0.000 1.077 64 F HN 0.506 nan 8.300 nan 0.000 0.558 65 N N 7.551 125.935 118.700 -0.526 0.000 2.639 65 N HA 0.281 5.020 4.740 -0.001 0.000 0.265 65 N C -2.201 173.032 175.510 -0.461 0.000 1.689 65 N CA -1.172 51.600 53.050 -0.463 0.000 0.813 65 N CB 0.451 38.710 38.487 -0.381 0.000 1.353 65 N HN 0.252 nan 8.380 nan 0.000 0.510 66 P HA -0.034 nan 4.420 nan 0.000 0.228 66 P C 0.728 177.883 177.300 -0.243 0.000 1.151 66 P CA 0.719 63.575 63.100 -0.407 0.000 0.770 66 P CB 0.525 31.952 31.700 -0.455 0.000 0.786 67 L N -1.247 119.812 121.223 -0.274 0.000 2.640 67 L HA 0.178 4.517 4.340 -0.001 0.000 0.230 67 L C 0.468 177.292 176.870 -0.076 0.000 1.123 67 L CA -0.061 54.697 54.840 -0.138 0.000 0.900 67 L CB -0.477 41.498 42.059 -0.140 0.000 1.146 67 L HN -0.171 nan 8.230 nan 0.000 0.484 68 S N 0.563 116.217 115.700 -0.077 0.000 3.682 68 S HA -0.163 4.306 4.470 -0.001 0.000 0.354 68 S C 0.459 175.065 174.600 0.011 0.000 1.034 68 S CA 0.528 58.711 58.200 -0.028 0.000 1.084 68 S CB -1.006 62.180 63.200 -0.022 0.000 0.903 68 S HN 0.367 nan 8.310 nan 0.000 0.470 69 R N 1.673 122.200 120.500 0.046 0.000 2.549 69 R HA 0.556 4.895 4.340 -0.001 0.000 0.267 69 R C 0.510 176.867 176.300 0.094 0.000 1.045 69 R CA -0.558 55.568 56.100 0.044 0.000 1.115 69 R CB 0.401 30.699 30.300 -0.004 0.000 1.121 69 R HN 0.089 nan 8.270 nan 0.000 0.543 70 K N 0.724 121.115 120.400 -0.016 0.000 2.138 70 K HA 0.091 4.410 4.320 -0.001 0.000 0.251 70 K C -0.134 176.242 176.600 -0.373 0.000 1.015 70 K CA -0.439 55.816 56.287 -0.054 0.000 0.917 70 K CB 0.288 32.767 32.500 -0.035 0.000 1.021 70 K HN 0.603 nan 8.250 nan 0.000 0.485 71 H N -0.725 118.037 119.070 -0.514 0.000 2.928 71 H HA 0.293 4.848 4.556 -0.001 0.000 0.338 71 H C 0.160 175.309 175.328 -0.297 0.000 1.047 71 H CA 1.225 56.897 56.048 -0.627 0.000 1.435 71 H CB 0.429 30.058 29.762 -0.221 0.000 1.428 71 H HN 0.693 nan 8.280 nan 0.000 0.590 72 G N 1.996 110.316 108.800 -0.801 0.000 2.727 72 G HA2 0.489 4.448 3.960 -0.001 0.000 0.289 72 G HA3 0.489 4.448 3.960 -0.001 0.000 0.289 72 G C -0.356 174.269 174.900 -0.458 0.000 1.418 72 G CA -0.572 44.249 45.100 -0.464 0.000 0.818 72 G HN 0.886 nan 8.290 nan 0.000 0.486 73 G N -0.628 108.043 108.800 -0.215 0.000 2.572 73 G HA2 0.497 4.456 3.960 -0.001 0.000 0.261 73 G HA3 0.497 4.456 3.960 -0.001 0.000 0.261 73 G C -0.835 174.005 174.900 -0.100 0.000 1.197 73 G CA -0.783 44.243 45.100 -0.123 0.000 0.870 73 G HN 0.359 nan 8.290 nan 0.000 0.548 74 P HA -0.036 nan 4.420 nan 0.000 0.225 74 P C 0.995 178.287 177.300 -0.012 0.000 1.148 74 P CA 1.075 64.165 63.100 -0.017 0.000 0.779 74 P CB 0.337 32.054 31.700 0.029 0.000 0.780 75 K N -0.835 119.555 120.400 -0.016 0.000 2.379 75 K HA 0.066 4.386 4.320 -0.001 0.000 0.194 75 K C 0.527 177.113 176.600 -0.024 0.000 1.031 75 K CA 0.009 56.289 56.287 -0.012 0.000 1.037 75 K CB 0.051 32.548 32.500 -0.005 0.000 0.824 75 K HN 0.165 nan 8.250 nan 0.000 0.516 76 D N 1.110 121.484 120.400 -0.045 0.000 2.339 76 D HA 0.002 4.641 4.640 -0.001 0.000 0.245 76 D C 0.637 176.906 176.300 -0.051 0.000 1.115 76 D CA 0.227 54.195 54.000 -0.053 0.000 0.917 76 D CB 1.344 42.097 40.800 -0.079 0.000 1.192 76 D HN 0.052 nan 8.370 nan 0.000 0.428 77 E N 0.129 120.304 120.200 -0.042 0.000 2.112 77 E HA -0.116 4.234 4.350 -0.001 0.000 0.190 77 E C 0.189 176.757 176.600 -0.052 0.000 0.979 77 E CA 0.539 56.917 56.400 -0.037 0.000 0.814 77 E CB 0.229 29.915 29.700 -0.024 0.000 0.762 77 E HN 0.250 nan 8.360 nan 0.000 0.460 78 E N 1.471 121.633 120.200 -0.064 0.000 1.932 78 E HA 0.082 4.431 4.350 -0.001 0.000 0.275 78 E C -0.870 175.646 176.600 -0.139 0.000 1.159 78 E CA -0.101 56.249 56.400 -0.083 0.000 0.905 78 E CB -0.029 29.629 29.700 -0.069 0.000 1.059 78 E HN 0.084 nan 8.360 nan 0.000 0.400 79 R N 1.423 121.829 120.500 -0.157 0.000 2.716 79 R HA 0.445 4.784 4.340 -0.001 0.000 0.271 79 R C -1.065 175.125 176.300 -0.183 0.000 1.028 79 R CA -0.841 55.110 56.100 -0.247 0.000 0.883 79 R CB 0.401 30.580 30.300 -0.202 0.000 1.250 79 R HN 0.339 nan 8.270 nan 0.000 0.465 80 H N 0.014 119.028 119.070 -0.093 0.000 2.629 80 H HA 0.123 4.678 4.556 -0.001 0.000 0.357 80 H C 0.910 176.157 175.328 -0.135 0.000 1.121 80 H CA -0.480 55.510 56.048 -0.097 0.000 1.406 80 H CB 1.414 31.192 29.762 0.027 0.000 1.456 80 H HN 0.308 nan 8.280 nan 0.000 0.579 81 V N 2.808 122.649 119.914 -0.121 0.000 2.317 81 V HA -0.273 3.846 4.120 -0.001 0.000 0.251 81 V C 2.314 178.411 176.094 0.006 0.000 1.065 81 V CA 2.396 64.601 62.300 -0.158 0.000 1.049 81 V CB -0.746 30.798 31.823 -0.465 0.000 0.651 81 V HN 1.094 nan 8.190 nan 0.000 0.450 82 G N -0.860 107.979 108.800 0.065 0.000 2.848 82 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.208 82 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.208 82 G C 0.194 175.103 174.900 0.015 0.000 1.152 82 G CA -0.042 45.112 45.100 0.090 0.000 0.789 82 G HN 0.463 nan 8.290 nan 0.000 0.531 83 D N 0.699 121.119 120.400 0.033 0.000 2.359 83 D HA 0.210 4.850 4.640 -0.001 0.000 0.250 83 D C 0.916 177.213 176.300 -0.006 0.000 1.264 83 D CA 0.083 54.076 54.000 -0.011 0.000 0.911 83 D CB 1.148 41.879 40.800 -0.116 0.000 1.056 83 D HN 0.104 nan 8.370 nan 0.000 0.499 84 L N 1.573 122.805 121.223 0.015 0.000 2.910 84 L HA 0.252 4.591 4.340 -0.001 0.000 0.252 84 L C 1.544 178.520 176.870 0.177 0.000 1.195 84 L CA -0.314 54.582 54.840 0.093 0.000 1.003 84 L CB -0.102 41.999 42.059 0.070 0.000 1.328 84 L HN 0.566 nan 8.230 nan 0.000 0.540 85 G N 1.216 110.087 108.800 0.118 0.000 2.536 85 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.280 85 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.280 85 G C -0.102 174.906 174.900 0.179 0.000 1.152 85 G CA -0.234 44.939 45.100 0.121 0.000 0.970 85 G HN 0.333 nan 8.290 nan 0.000 0.549 86 N N 0.068 118.860 118.700 0.153 0.000 2.225 86 N HA 0.596 5.336 4.740 -0.001 0.000 0.298 86 N C -0.027 175.530 175.510 0.077 0.000 1.076 86 N CA 0.266 53.397 53.050 0.135 0.000 0.792 86 N CB 2.324 40.857 38.487 0.077 0.000 1.498 86 N HN 1.233 nan 8.380 nan 0.000 0.474 87 V N -1.069 118.862 119.914 0.028 0.000 2.834 87 V HA 0.723 4.843 4.120 -0.001 0.000 0.313 87 V C 0.122 176.226 176.094 0.017 0.000 1.060 87 V CA -0.348 61.901 62.300 -0.085 0.000 0.989 87 V CB 1.586 33.213 31.823 -0.326 0.000 1.041 87 V HN 0.559 nan 8.190 nan 0.000 0.459 88 T N 3.177 117.729 114.554 -0.003 0.000 2.791 88 T HA 0.732 5.081 4.350 -0.001 0.000 0.288 88 T C 0.042 174.762 174.700 0.034 0.000 0.999 88 T CA 0.128 62.249 62.100 0.036 0.000 0.952 88 T CB 1.037 69.913 68.868 0.013 0.000 0.938 88 T HN 1.300 nan 8.240 nan 0.000 0.444 89 A N 3.677 126.552 122.820 0.091 0.000 2.328 89 A HA 0.588 4.907 4.320 -0.001 0.000 0.284 89 A C 0.485 178.094 177.584 0.042 0.000 1.160 89 A CA -0.869 51.198 52.037 0.050 0.000 0.818 89 A CB 0.182 19.217 19.000 0.058 0.000 1.087 89 A HN 0.866 nan 8.150 nan 0.000 0.504 90 D N 1.542 121.952 120.400 0.017 0.000 2.380 90 D HA 0.016 4.655 4.640 -0.001 0.000 0.254 90 D C 0.982 177.294 176.300 0.018 0.000 1.288 90 D CA -0.213 53.795 54.000 0.014 0.000 1.008 90 D CB 0.389 41.192 40.800 0.004 0.000 1.099 90 D HN 0.475 nan 8.370 nan 0.000 0.537 91 K N -1.037 119.371 120.400 0.014 0.000 2.152 91 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 91 K C 0.741 177.348 176.600 0.012 0.000 1.048 91 K CA 1.419 57.715 56.287 0.014 0.000 0.933 91 K CB -0.046 32.460 32.500 0.010 0.000 0.721 91 K HN 0.347 nan 8.250 nan 0.000 0.447 92 D N -1.010 119.394 120.400 0.006 0.000 2.349 92 D HA 0.019 4.658 4.640 -0.001 0.000 0.224 92 D C 0.940 177.238 176.300 -0.002 0.000 1.029 92 D CA 1.050 55.051 54.000 0.002 0.000 0.879 92 D CB 0.610 41.409 40.800 -0.002 0.000 0.906 92 D HN 0.519 nan 8.370 nan 0.000 0.528 93 G N 0.311 109.111 108.800 0.000 0.000 2.157 93 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.248 93 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.248 93 G C 0.328 175.209 174.900 -0.032 0.000 0.979 93 G CA 0.117 45.210 45.100 -0.012 0.000 0.650 93 G HN 0.273 nan 8.290 nan 0.000 0.529 94 V N 1.164 121.064 119.914 -0.024 0.000 2.406 94 V HA 0.698 4.817 4.120 -0.001 0.000 0.272 94 V C 0.744 176.817 176.094 -0.036 0.000 1.043 94 V CA -0.041 62.239 62.300 -0.034 0.000 0.915 94 V CB 1.378 33.187 31.823 -0.024 0.000 0.988 94 V HN 1.101 nan 8.190 nan 0.000 0.466 95 A N 3.935 126.719 122.820 -0.060 0.000 2.249 95 A HA 0.537 4.856 4.320 -0.001 0.000 0.314 95 A C -0.301 177.235 177.584 -0.080 0.000 1.290 95 A CA -0.587 51.407 52.037 -0.071 0.000 0.893 95 A CB 0.140 19.075 19.000 -0.109 0.000 1.165 95 A HN 0.748 nan 8.150 nan 0.000 0.530 96 D N 2.105 122.471 120.400 -0.056 0.000 2.317 96 D HA 0.364 5.003 4.640 -0.001 0.000 0.252 96 D C -0.238 176.022 176.300 -0.066 0.000 1.174 96 D CA 0.353 54.327 54.000 -0.043 0.000 0.866 96 D CB 1.505 42.296 40.800 -0.015 0.000 1.127 96 D HN 0.192 nan 8.370 nan 0.000 0.467 97 V N 2.065 121.930 119.914 -0.081 0.000 2.439 97 V HA 0.451 4.570 4.120 -0.001 0.000 0.282 97 V C 0.370 176.471 176.094 0.012 0.000 1.039 97 V CA -0.350 61.883 62.300 -0.113 0.000 0.913 97 V CB 1.597 33.269 31.823 -0.253 0.000 0.983 97 V HN 0.489 nan 8.190 nan 0.000 0.460 98 S N 5.769 121.479 115.700 0.018 0.000 2.511 98 S HA 0.642 5.111 4.470 -0.001 0.000 0.233 98 S C -0.999 173.636 174.600 0.058 0.000 1.104 98 S CA -0.400 57.841 58.200 0.069 0.000 1.129 98 S CB 0.157 63.379 63.200 0.037 0.000 1.159 98 S HN 0.556 nan 8.310 nan 0.000 0.451 99 I N 2.830 123.458 120.570 0.096 0.000 2.569 99 I HA 0.516 4.685 4.170 -0.001 0.000 0.296 99 I C -0.141 176.044 176.117 0.112 0.000 1.028 99 I CA -0.734 60.629 61.300 0.104 0.000 1.082 99 I CB 2.251 40.343 38.000 0.153 0.000 1.264 99 I HN 0.483 nan 8.210 nan 0.000 0.429 100 E N 3.677 123.931 120.200 0.091 0.000 2.199 100 E HA 0.433 4.782 4.350 -0.001 0.000 0.269 100 E C -1.778 174.880 176.600 0.097 0.000 0.899 100 E CA -0.532 55.924 56.400 0.093 0.000 0.772 100 E CB 2.130 31.866 29.700 0.060 0.000 1.155 100 E HN 0.574 nan 8.360 nan 0.000 0.408 101 D N 1.133 121.602 120.400 0.114 0.000 2.857 101 D HA 0.284 4.924 4.640 -0.001 0.000 0.227 101 D C -0.658 175.701 176.300 0.098 0.000 1.192 101 D CA -0.421 53.642 54.000 0.105 0.000 0.857 101 D CB 1.809 42.684 40.800 0.126 0.000 1.645 101 D HN 0.236 nan 8.370 nan 0.000 0.482 102 S N 1.088 116.834 115.700 0.078 0.000 2.539 102 S HA 0.107 4.576 4.470 -0.001 0.000 0.221 102 S C 1.218 175.863 174.600 0.076 0.000 0.987 102 S CA -0.288 57.954 58.200 0.070 0.000 0.929 102 S CB 0.726 63.957 63.200 0.051 0.000 0.832 102 S HN 0.364 nan 8.310 nan 0.000 0.492 103 V N 2.372 122.336 119.914 0.083 0.000 2.581 103 V HA 0.231 4.350 4.120 -0.001 0.000 0.240 103 V C 1.096 177.269 176.094 0.132 0.000 1.054 103 V CA 0.284 62.640 62.300 0.094 0.000 1.076 103 V CB -0.255 31.600 31.823 0.053 0.000 0.748 103 V HN 0.568 nan 8.190 nan 0.000 0.474 104 I N -0.889 119.756 120.570 0.125 0.000 3.112 104 I HA 0.422 4.591 4.170 -0.001 0.000 0.284 104 I C 0.159 176.361 176.117 0.142 0.000 1.227 104 I CA 0.596 61.987 61.300 0.151 0.000 1.369 104 I CB 0.682 38.767 38.000 0.141 0.000 1.376 104 I HN 0.187 nan 8.210 nan 0.000 0.608 105 S N 2.542 118.319 115.700 0.130 0.000 2.625 105 S HA 0.556 5.025 4.470 -0.001 0.000 0.271 105 S C -0.163 174.458 174.600 0.035 0.000 1.161 105 S CA -0.898 57.355 58.200 0.089 0.000 0.820 105 S CB 1.618 64.871 63.200 0.088 0.000 1.137 105 S HN 0.703 nan 8.310 nan 0.000 0.470 106 L N 2.229 123.466 121.223 0.024 0.000 2.769 106 L HA 0.388 4.727 4.340 -0.001 0.000 0.240 106 L C 0.210 177.076 176.870 -0.007 0.000 1.163 106 L CA -0.073 54.758 54.840 -0.014 0.000 0.962 106 L CB 0.189 42.252 42.059 0.006 0.000 1.258 106 L HN 0.680 nan 8.230 nan 0.000 0.513 107 S N -1.760 113.946 115.700 0.009 0.000 2.615 107 S HA 0.836 5.305 4.470 -0.001 0.000 0.269 107 S C -0.121 174.486 174.600 0.012 0.000 1.161 107 S CA -0.154 58.049 58.200 0.006 0.000 0.817 107 S CB 2.223 65.426 63.200 0.005 0.000 1.131 107 S HN 0.320 nan 8.310 nan 0.000 0.467 108 G N 1.296 110.100 108.800 0.006 0.000 2.632 108 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.224 108 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.224 108 G C -0.245 174.671 174.900 0.027 0.000 1.341 108 G CA 0.372 45.469 45.100 -0.004 0.000 0.880 108 G HN 0.778 nan 8.290 nan 0.000 0.566 109 D N 0.008 120.405 120.400 -0.004 0.000 2.269 109 D HA 0.033 4.672 4.640 -0.001 0.000 0.208 109 D C 1.507 178.022 176.300 0.358 0.000 0.963 109 D CA 1.408 55.467 54.000 0.099 0.000 0.864 109 D CB -0.147 40.669 40.800 0.027 0.000 0.936 109 D HN 0.665 nan 8.370 nan 0.000 0.505 110 H N -0.849 118.299 119.070 0.131 0.000 2.469 110 H HA 0.238 4.793 4.556 -0.001 0.000 0.286 110 H C 0.167 175.646 175.328 0.252 0.000 1.106 110 H CA -0.832 55.354 56.048 0.229 0.000 1.055 110 H CB 0.349 30.163 29.762 0.087 0.000 1.618 110 H HN -0.019 nan 8.280 nan 0.000 0.559 111 C N 2.519 121.959 119.300 0.234 0.000 2.633 111 C HA 0.027 4.486 4.460 -0.001 0.000 0.415 111 C C 2.030 176.972 174.990 -0.080 0.000 1.393 111 C CA -0.172 58.882 59.018 0.059 0.000 1.700 111 C CB -1.334 26.409 27.740 0.004 0.000 2.541 111 C HN 0.753 nan 8.230 nan 0.000 0.603 112 I N 4.446 124.923 120.570 -0.154 0.000 3.956 112 I HA 0.339 4.509 4.170 -0.001 0.000 0.333 112 I C 0.563 176.472 176.117 -0.347 0.000 1.302 112 I CA -0.131 60.974 61.300 -0.326 0.000 1.122 112 I CB -0.352 37.489 38.000 -0.265 0.000 1.013 112 I HN 0.477 nan 8.210 nan 0.000 0.405 113 I N 3.485 123.894 120.570 -0.268 0.000 2.710 113 I HA 0.115 4.284 4.170 -0.001 0.000 0.286 113 I C 1.531 177.530 176.117 -0.197 0.000 1.181 113 I CA 1.395 62.559 61.300 -0.227 0.000 1.430 113 I CB 0.473 38.382 38.000 -0.153 0.000 1.367 113 I HN 0.554 nan 8.210 nan 0.000 0.577 114 G N 4.992 113.692 108.800 -0.166 0.000 2.162 114 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.260 114 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.260 114 G C 0.379 175.191 174.900 -0.147 0.000 0.976 114 G CA -0.116 44.908 45.100 -0.128 0.000 0.655 114 G HN 0.634 nan 8.290 nan 0.000 0.533 115 R N -0.813 119.559 120.500 -0.214 0.000 2.944 115 R HA 0.711 5.051 4.340 -0.001 0.000 0.233 115 R C -0.591 175.614 176.300 -0.158 0.000 1.346 115 R CA -0.469 55.493 56.100 -0.230 0.000 1.082 115 R CB 0.689 30.737 30.300 -0.420 0.000 1.434 115 R HN 0.099 nan 8.270 nan 0.000 0.510 116 T N 1.660 116.138 114.554 -0.127 0.000 2.779 116 T HA 0.324 4.673 4.350 -0.001 0.000 0.280 116 T C -0.860 173.793 174.700 -0.078 0.000 0.987 116 T CA -0.552 61.506 62.100 -0.070 0.000 0.966 116 T CB 0.972 69.827 68.868 -0.021 0.000 0.933 116 T HN 0.166 nan 8.240 nan 0.000 0.442 117 L N 5.039 126.230 121.223 -0.053 0.000 2.307 117 L HA 0.816 5.155 4.340 -0.001 0.000 0.282 117 L C -0.690 176.160 176.870 -0.034 0.000 1.051 117 L CA -0.292 54.508 54.840 -0.065 0.000 0.804 117 L CB 1.223 43.297 42.059 0.025 0.000 1.197 117 L HN 0.447 nan 8.230 nan 0.000 0.431 118 V N 5.774 125.652 119.914 -0.060 0.000 2.841 118 V HA 0.622 4.741 4.120 -0.001 0.000 0.310 118 V C -1.378 174.804 176.094 0.146 0.000 1.090 118 V CA -0.566 61.749 62.300 0.025 0.000 0.930 118 V CB 2.476 34.307 31.823 0.014 0.000 1.014 118 V HN 0.623 nan 8.190 nan 0.000 0.425 119 V N 6.370 126.388 119.914 0.175 0.000 2.581 119 V HA 0.682 4.802 4.120 -0.001 0.000 0.303 119 V C -0.464 175.712 176.094 0.135 0.000 1.041 119 V CA -0.238 62.229 62.300 0.279 0.000 0.907 119 V CB 1.796 33.763 31.823 0.240 0.000 0.994 119 V HN 1.003 nan 8.190 nan 0.000 0.442 120 H N 3.009 122.192 119.070 0.188 0.000 2.615 120 H HA 0.333 4.888 4.556 -0.001 0.000 0.346 120 H C 0.509 175.992 175.328 0.257 0.000 1.200 120 H CA -0.116 56.037 56.048 0.175 0.000 1.264 120 H CB 2.194 32.047 29.762 0.152 0.000 1.699 120 H HN 0.840 nan 8.280 nan 0.000 0.567 121 E N 0.854 121.241 120.200 0.311 0.000 2.051 121 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 121 E C 0.064 176.820 176.600 0.261 0.000 0.991 121 E CA 1.256 57.816 56.400 0.267 0.000 0.799 121 E CB 0.324 30.120 29.700 0.162 0.000 0.748 121 E HN 0.514 nan 8.360 nan 0.000 0.449 122 K N -1.421 119.073 120.400 0.157 0.000 2.263 122 K HA 0.646 4.965 4.320 -0.001 0.000 0.249 122 K C -0.979 175.606 176.600 -0.024 0.000 1.076 122 K CA -0.626 55.650 56.287 -0.018 0.000 0.884 122 K CB 1.150 33.650 32.500 0.001 0.000 1.394 122 K HN -0.043 nan 8.250 nan 0.000 0.476 123 A N 1.013 123.789 122.820 -0.073 0.000 2.425 123 A HA 0.089 4.408 4.320 -0.001 0.000 0.249 123 A C -0.424 177.166 177.584 0.010 0.000 1.084 123 A CA -0.060 51.956 52.037 -0.035 0.000 0.781 123 A CB -0.005 18.967 19.000 -0.046 0.000 1.019 123 A HN 0.702 nan 8.150 nan 0.000 0.490 124 D N 1.317 121.743 120.400 0.042 0.000 2.339 124 D HA 0.112 4.751 4.640 -0.001 0.000 0.256 124 D C 0.453 176.798 176.300 0.075 0.000 1.214 124 D CA -0.081 53.962 54.000 0.072 0.000 0.877 124 D CB 0.855 41.734 40.800 0.132 0.000 1.111 124 D HN 0.529 nan 8.370 nan 0.000 0.478 125 D N 3.832 124.271 120.400 0.065 0.000 2.363 125 D HA -0.091 4.548 4.640 -0.001 0.000 0.226 125 D C 1.154 177.501 176.300 0.078 0.000 1.020 125 D CA -0.050 53.982 54.000 0.053 0.000 0.892 125 D CB -0.533 40.284 40.800 0.028 0.000 0.900 125 D HN 0.570 nan 8.370 nan 0.000 0.531 126 L N -1.355 119.953 121.223 0.142 0.000 3.865 126 L HA -0.199 4.140 4.340 -0.001 0.000 0.408 126 L C 1.200 178.113 176.870 0.072 0.000 1.209 126 L CA 0.109 55.001 54.840 0.087 0.000 0.940 126 L CB -2.257 39.813 42.059 0.019 0.000 1.971 126 L HN 0.393 nan 8.230 nan 0.000 0.899 127 G N -0.111 108.812 108.800 0.206 0.000 2.198 127 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 127 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 127 G C 0.502 175.432 174.900 0.050 0.000 1.025 127 G CA 0.792 45.977 45.100 0.141 0.000 0.769 127 G HN 0.562 nan 8.290 nan 0.000 0.507 128 K N -0.455 119.969 120.400 0.041 0.000 2.564 128 K HA 0.346 4.665 4.320 -0.001 0.000 0.205 128 K C 2.039 178.648 176.600 0.015 0.000 1.053 128 K CA 0.277 56.575 56.287 0.019 0.000 1.072 128 K CB 0.597 33.104 32.500 0.012 0.000 0.822 128 K HN 0.244 nan 8.250 nan 0.000 0.497 129 G N 0.210 109.020 108.800 0.017 0.000 2.551 129 G HA2 0.029 3.988 3.960 -0.001 0.000 0.216 129 G HA3 0.029 3.988 3.960 -0.001 0.000 0.216 129 G C 1.016 175.918 174.900 0.004 0.000 1.137 129 G CA 0.552 45.657 45.100 0.008 0.000 0.798 129 G HN 0.408 nan 8.290 nan 0.000 0.536 130 G N -0.254 108.549 108.800 0.004 0.000 2.143 130 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.249 130 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.249 130 G C 0.130 175.030 174.900 -0.000 0.000 0.981 130 G CA 0.585 45.686 45.100 0.002 0.000 0.665 130 G HN 1.037 nan 8.290 nan 0.000 0.528 131 N N -1.407 117.292 118.700 -0.002 0.000 0.000 131 N HA 0.601 5.341 4.740 -0.001 0.000 0.000 131 N C 0.712 176.218 175.510 -0.006 0.000 0.000 131 N CA -0.296 52.751 53.050 -0.004 0.000 0.000 131 N CB 0.660 39.143 38.487 -0.006 0.000 0.000 131 N HN 0.004 nan 8.380 nan 0.000 0.000 132 E N -0.830 119.365 120.200 -0.009 0.000 2.107 132 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 132 E C 0.733 177.321 176.600 -0.020 0.000 0.982 132 E CA 0.720 57.114 56.400 -0.010 0.000 0.809 132 E CB 0.098 29.793 29.700 -0.009 0.000 0.756 132 E HN 0.523 nan 8.360 nan 0.000 0.459 133 E N 0.287 120.470 120.200 -0.028 0.000 2.204 133 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 133 E C 1.978 178.531 176.600 -0.077 0.000 0.989 133 E CA 0.422 56.792 56.400 -0.051 0.000 0.824 133 E CB -0.090 29.583 29.700 -0.045 0.000 0.756 133 E HN 0.091 nan 8.360 nan 0.000 0.477 134 S N 0.001 115.673 115.700 -0.047 0.000 2.368 134 S HA -0.127 4.342 4.470 -0.001 0.000 0.225 134 S C 1.914 176.509 174.600 -0.008 0.000 1.030 134 S CA 1.658 59.837 58.200 -0.035 0.000 0.999 134 S CB -0.113 63.088 63.200 0.001 0.000 0.844 134 S HN 0.211 nan 8.310 nan 0.000 0.459 135 T N 1.425 115.981 114.554 0.003 0.000 3.007 135 T HA 0.055 4.405 4.350 -0.001 0.000 0.270 135 T C 1.545 176.274 174.700 0.048 0.000 1.107 135 T CA 0.940 63.060 62.100 0.033 0.000 1.118 135 T CB -0.026 68.851 68.868 0.015 0.000 0.889 135 T HN 0.486 nan 8.240 nan 0.000 0.506 136 K N 0.284 120.667 120.400 -0.029 0.000 2.225 136 K HA 0.088 4.407 4.320 -0.001 0.000 0.204 136 K C 2.463 178.921 176.600 -0.237 0.000 1.047 136 K CA 1.155 57.413 56.287 -0.049 0.000 0.970 136 K CB 0.205 32.655 32.500 -0.084 0.000 0.939 136 K HN 0.309 nan 8.250 nan 0.000 0.472 137 T N -3.823 110.468 114.554 -0.437 0.000 2.966 137 T HA 0.230 4.579 4.350 -0.001 0.000 0.254 137 T C 1.247 175.497 174.700 -0.750 0.000 0.961 137 T CA 0.583 62.310 62.100 -0.621 0.000 0.915 137 T CB 1.073 69.747 68.868 -0.323 0.000 1.186 137 T HN 0.318 nan 8.240 nan 0.000 0.505 138 G N 2.458 110.885 108.800 -0.622 0.000 2.132 138 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.234 138 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.234 138 G C 0.201 175.025 174.900 -0.127 0.000 0.989 138 G CA -0.061 44.852 45.100 -0.311 0.000 0.676 138 G HN 0.668 nan 8.290 nan 0.000 0.522 139 N N -1.665 116.960 118.700 -0.124 0.000 2.714 139 N HA -0.241 4.498 4.740 -0.001 0.000 0.252 139 N C 1.201 176.691 175.510 -0.034 0.000 1.014 139 N CA 1.415 54.430 53.050 -0.057 0.000 0.735 139 N CB -1.237 37.231 38.487 -0.031 0.000 0.924 139 N HN 1.587 nan 8.380 nan 0.000 0.540 140 A N -0.457 122.325 122.820 -0.064 0.000 2.307 140 A HA 0.500 4.819 4.320 -0.001 0.000 0.218 140 A C 1.557 179.217 177.584 0.127 0.000 1.228 140 A CA 1.130 53.152 52.037 -0.026 0.000 0.857 140 A CB -0.066 18.812 19.000 -0.203 0.000 0.897 140 A HN 1.078 nan 8.150 nan 0.000 0.495 141 G N 0.130 109.003 108.800 0.122 0.000 2.552 141 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.265 141 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.265 141 G C 0.502 175.557 174.900 0.259 0.000 1.234 141 G CA 0.398 45.589 45.100 0.153 0.000 0.944 141 G HN 1.807 nan 8.290 nan 0.000 0.568 142 S N -0.090 115.709 115.700 0.165 0.000 2.614 142 S HA 0.596 5.065 4.470 -0.001 0.000 0.265 142 S C 0.529 175.114 174.600 -0.024 0.000 1.303 142 S CA 0.247 58.503 58.200 0.093 0.000 1.000 142 S CB 0.975 64.203 63.200 0.047 0.000 0.935 142 S HN 0.807 nan 8.310 nan 0.000 0.551 143 R N 1.526 121.914 120.500 -0.186 0.000 2.265 143 R HA 0.376 4.715 4.340 -0.001 0.000 0.314 143 R C 0.461 176.664 176.300 -0.160 0.000 1.053 143 R CA -0.346 55.522 56.100 -0.385 0.000 0.931 143 R CB 0.533 30.643 30.300 -0.316 0.000 1.024 143 R HN 0.669 nan 8.270 nan 0.000 0.457 144 L N 1.255 122.402 121.223 -0.126 0.000 2.357 144 L HA 0.352 4.692 4.340 -0.001 0.000 0.211 144 L C 0.613 177.456 176.870 -0.045 0.000 1.075 144 L CA 0.202 55.010 54.840 -0.054 0.000 0.830 144 L CB 0.304 42.344 42.059 -0.031 0.000 0.996 144 L HN 0.663 nan 8.230 nan 0.000 0.467 145 A N -0.521 122.273 122.820 -0.044 0.000 2.605 145 A HA 0.617 4.936 4.320 -0.001 0.000 0.294 145 A C -1.146 176.433 177.584 -0.008 0.000 1.062 145 A CA -0.586 51.438 52.037 -0.020 0.000 0.682 145 A CB 1.199 20.194 19.000 -0.009 0.000 1.278 145 A HN 0.241 nan 8.150 nan 0.000 0.410 146 c N -0.722 117.877 118.600 -0.001 0.000 3.321 146 c HA 1.068 5.637 4.570 -0.001 0.000 0.329 146 c C 0.089 174.185 174.090 0.010 0.000 1.394 146 c CA -0.048 56.285 56.329 0.007 0.000 1.291 146 c CB 1.221 43.727 42.510 -0.007 0.000 1.606 146 c HN 2.574 nan 8.230 nan 0.000 0.463 147 G N -0.186 108.621 108.800 0.011 0.000 2.601 147 G HA2 0.606 4.565 3.960 -0.001 0.000 0.291 147 G HA3 0.606 4.565 3.960 -0.001 0.000 0.291 147 G C -1.661 173.238 174.900 -0.003 0.000 1.456 147 G CA -0.427 44.678 45.100 0.007 0.000 0.804 147 G HN 1.367 nan 8.290 nan 0.000 0.499 148 V N 1.270 121.176 119.914 -0.013 0.000 2.583 148 V HA 0.296 4.416 4.120 -0.001 0.000 0.287 148 V C 0.669 176.737 176.094 -0.043 0.000 1.051 148 V CA -0.331 61.949 62.300 -0.034 0.000 1.010 148 V CB 1.238 33.042 31.823 -0.031 0.000 0.988 148 V HN 0.545 nan 8.190 nan 0.000 0.478 149 I N 4.411 124.926 120.570 -0.091 0.000 2.436 149 I HA 0.384 4.554 4.170 -0.001 0.000 0.289 149 I C 0.998 177.043 176.117 -0.121 0.000 1.083 149 I CA 0.595 61.815 61.300 -0.134 0.000 1.372 149 I CB 0.575 38.385 38.000 -0.318 0.000 1.408 149 I HN 0.762 nan 8.210 nan 0.000 0.516 150 G N 6.722 115.479 108.800 -0.072 0.000 2.454 150 G HA2 0.643 4.602 3.960 -0.001 0.000 0.329 150 G HA3 0.643 4.602 3.960 -0.001 0.000 0.329 150 G C -0.287 174.585 174.900 -0.047 0.000 1.177 150 G CA -0.863 44.203 45.100 -0.056 0.000 0.951 150 G HN 0.505 nan 8.290 nan 0.000 0.485 151 I N 0.959 121.505 120.570 -0.040 0.000 2.752 151 I HA 0.266 4.435 4.170 -0.001 0.000 0.289 151 I C 0.893 177.009 176.117 -0.002 0.000 1.197 151 I CA 0.220 61.507 61.300 -0.021 0.000 1.432 151 I CB 0.634 38.623 38.000 -0.018 0.000 1.359 151 I HN 0.466 nan 8.210 nan 0.000 0.571 152 A N 5.933 128.761 122.820 0.014 0.000 2.354 152 A HA 0.495 4.814 4.320 -0.001 0.000 0.321 152 A C -0.311 177.291 177.584 0.029 0.000 1.125 152 A CA -0.621 51.429 52.037 0.022 0.000 0.799 152 A CB 1.477 20.495 19.000 0.030 0.000 1.293 152 A HN 0.748 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.817 119.800 0.028 0.000 2.315 153 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481