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 1sos_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH 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 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 T N -0.946 113.635 114.554 0.045 0.000 3.035 2 T HA 0.282 4.632 4.350 -0.000 0.000 0.259 2 T C 0.658 175.412 174.700 0.090 0.000 1.078 2 T CA 0.908 63.048 62.100 0.067 0.000 1.132 2 T CB -0.069 68.837 68.868 0.065 0.000 0.900 2 T HN 0.584 nan 8.240 nan 0.000 0.480 3 K N 0.583 121.028 120.400 0.076 0.000 2.435 3 K HA 0.811 5.131 4.320 -0.000 0.000 0.251 3 K C -1.280 175.356 176.600 0.061 0.000 0.954 3 K CA -0.865 55.476 56.287 0.090 0.000 0.820 3 K CB 2.742 35.295 32.500 0.090 0.000 1.292 3 K HN 0.242 nan 8.250 nan 0.000 0.436 4 A N 0.827 123.698 122.820 0.085 0.000 2.593 4 A HA 0.833 5.153 4.320 -0.000 0.000 0.290 4 A C -1.681 175.986 177.584 0.138 0.000 1.126 4 A CA -0.664 51.416 52.037 0.072 0.000 0.695 4 A CB 1.960 20.945 19.000 -0.025 0.000 1.290 4 A HN 0.383 nan 8.150 nan 0.000 0.414 5 V N -1.390 118.600 119.914 0.127 0.000 3.232 5 V HA 0.912 5.032 4.120 -0.000 0.000 0.303 5 V C -1.272 174.891 176.094 0.116 0.000 1.311 5 V CA 0.267 62.619 62.300 0.087 0.000 1.061 5 V CB 2.242 34.064 31.823 -0.002 0.000 1.085 5 V HN 2.464 nan 8.190 nan 0.000 0.447 6 A N 2.362 125.227 122.820 0.074 0.000 2.512 6 A HA 0.683 5.003 4.320 -0.000 0.000 0.294 6 A C -1.623 175.968 177.584 0.011 0.000 1.054 6 A CA -0.318 51.754 52.037 0.058 0.000 0.756 6 A CB 1.600 20.668 19.000 0.113 0.000 1.293 6 A HN 1.039 nan 8.150 nan 0.000 0.395 7 V N 3.689 123.601 119.914 -0.002 0.000 2.334 7 V HA 0.270 4.390 4.120 -0.000 0.000 0.267 7 V C -0.347 175.738 176.094 -0.015 0.000 1.040 7 V CA -0.387 61.905 62.300 -0.013 0.000 0.866 7 V CB 0.707 32.523 31.823 -0.013 0.000 1.019 7 V HN 0.697 nan 8.190 nan 0.000 0.468 8 L N 6.705 127.919 121.223 -0.016 0.000 2.313 8 L HA 0.450 4.790 4.340 -0.000 0.000 0.282 8 L C 0.295 177.150 176.870 -0.025 0.000 1.092 8 L CA 0.560 55.386 54.840 -0.023 0.000 0.831 8 L CB 0.278 42.327 42.059 -0.017 0.000 1.159 8 L HN 0.585 nan 8.230 nan 0.000 0.442 9 K N 1.387 121.770 120.400 -0.029 0.000 2.512 9 K HA 0.872 5.192 4.320 -0.000 0.000 0.263 9 K C -0.391 176.190 176.600 -0.033 0.000 0.966 9 K CA -0.820 55.451 56.287 -0.027 0.000 0.851 9 K CB 2.740 35.227 32.500 -0.022 0.000 1.395 9 K HN 0.700 nan 8.250 nan 0.000 0.440 10 G N -0.120 108.663 108.800 -0.029 0.000 2.634 10 G HA2 0.112 4.072 3.960 -0.000 0.000 0.309 10 G HA3 0.112 4.072 3.960 -0.000 0.000 0.309 10 G C -0.821 174.066 174.900 -0.022 0.000 1.299 10 G CA -0.404 44.678 45.100 -0.031 0.000 0.798 10 G HN 0.532 nan 8.290 nan 0.000 0.490 11 D N -0.350 120.040 120.400 -0.018 0.000 2.340 11 D HA 0.170 4.810 4.640 -0.000 0.000 0.220 11 D C 1.401 177.696 176.300 -0.008 0.000 1.039 11 D CA 0.870 54.863 54.000 -0.011 0.000 0.866 11 D CB 0.708 41.503 40.800 -0.008 0.000 0.913 11 D HN 0.422 nan 8.370 nan 0.000 0.523 12 G N 1.055 109.849 108.800 -0.010 0.000 2.890 12 G HA2 0.221 4.181 3.960 -0.000 0.000 0.189 12 G HA3 0.221 4.181 3.960 -0.000 0.000 0.189 12 G C -1.377 173.517 174.900 -0.010 0.000 1.342 12 G CA -0.392 44.704 45.100 -0.007 0.000 1.026 12 G HN -0.083 nan 8.290 nan 0.000 0.579 13 P HA 0.053 nan 4.420 nan 0.000 0.229 13 P C 0.346 177.632 177.300 -0.023 0.000 1.160 13 P CA 0.233 63.324 63.100 -0.014 0.000 0.777 13 P CB 0.107 31.800 31.700 -0.011 0.000 0.814 14 V N 1.528 121.424 119.914 -0.029 0.000 2.529 14 V HA 0.113 4.233 4.120 -0.000 0.000 0.292 14 V C 0.371 176.444 176.094 -0.035 0.000 1.028 14 V CA 0.520 62.795 62.300 -0.042 0.000 1.074 14 V CB 0.078 31.870 31.823 -0.053 0.000 0.958 14 V HN 0.230 nan 8.190 nan 0.000 0.481 15 Q N 2.702 122.482 119.800 -0.034 0.000 2.391 15 Q HA 0.688 5.028 4.340 -0.000 0.000 0.279 15 Q C -0.617 175.369 176.000 -0.024 0.000 1.028 15 Q CA -0.139 55.649 55.803 -0.026 0.000 0.836 15 Q CB 2.629 31.353 28.738 -0.022 0.000 1.414 15 Q HN 0.986 nan 8.270 nan 0.000 0.397 16 G N 1.557 110.345 108.800 -0.020 0.000 2.325 16 G HA2 0.406 4.366 3.960 -0.000 0.000 0.297 16 G HA3 0.406 4.366 3.960 -0.000 0.000 0.297 16 G C -1.918 172.969 174.900 -0.022 0.000 1.448 16 G CA -0.709 44.379 45.100 -0.019 0.000 0.838 16 G HN 0.520 nan 8.290 nan 0.000 0.579 17 I N 1.072 121.622 120.570 -0.034 0.000 2.478 17 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 17 I C -0.744 175.306 176.117 -0.112 0.000 1.042 17 I CA -0.840 60.425 61.300 -0.057 0.000 1.067 17 I CB 1.879 39.847 38.000 -0.053 0.000 1.233 17 I HN 0.206 nan 8.210 nan 0.000 0.431 18 I N 5.313 125.794 120.570 -0.148 0.000 2.465 18 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 18 I C -0.472 175.363 176.117 -0.470 0.000 1.014 18 I CA -0.670 60.447 61.300 -0.305 0.000 1.093 18 I CB 1.665 39.537 38.000 -0.214 0.000 1.267 18 I HN 0.548 nan 8.210 nan 0.000 0.431 19 N N 5.477 123.693 118.700 -0.807 0.000 2.466 19 N HA 0.677 5.417 4.740 -0.000 0.000 0.294 19 N C -1.270 173.620 175.510 -1.033 0.000 1.129 19 N CA -0.266 52.237 53.050 -0.913 0.000 0.931 19 N CB 1.538 39.149 38.487 -1.460 0.000 1.193 19 N HN 0.243 nan 8.380 nan 0.000 0.500 20 F N -0.066 119.620 119.950 -0.439 0.000 2.551 20 F HA 0.453 4.980 4.527 0.000 0.000 0.316 20 F C 0.105 175.880 175.800 -0.042 0.000 1.089 20 F CA -0.714 57.179 58.000 -0.177 0.000 0.915 20 F CB 2.015 40.974 39.000 -0.069 0.000 1.186 20 F HN 0.302 nan 8.300 nan 0.000 0.456 21 E N 2.297 122.697 120.200 0.334 0.000 2.308 21 E HA 0.314 4.664 4.350 -0.000 0.000 0.275 21 E C -1.835 174.913 176.600 0.246 0.000 0.890 21 E CA -0.703 55.888 56.400 0.318 0.000 0.754 21 E CB 2.249 32.239 29.700 0.484 0.000 1.207 21 E HN 0.743 nan 8.360 nan 0.000 0.426 22 Q N 4.330 124.233 119.800 0.171 0.000 2.337 22 Q HA 0.226 4.566 4.340 -0.000 0.000 0.260 22 Q C -0.103 175.956 176.000 0.098 0.000 0.982 22 Q CA -0.628 55.253 55.803 0.129 0.000 0.734 22 Q CB 1.012 29.812 28.738 0.105 0.000 1.272 22 Q HN 0.377 nan 8.270 nan 0.000 0.461 23 K N 1.494 121.947 120.400 0.089 0.000 2.155 23 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 23 K C -0.273 176.357 176.600 0.049 0.000 1.052 23 K CA 1.110 57.436 56.287 0.066 0.000 0.948 23 K CB 0.350 32.884 32.500 0.057 0.000 0.728 23 K HN 0.523 nan 8.250 nan 0.000 0.448 24 E N -1.201 119.026 120.200 0.045 0.000 2.288 24 E HA 0.134 4.484 4.350 -0.000 0.000 0.268 24 E C 0.557 177.178 176.600 0.033 0.000 0.885 24 E CA -0.174 56.246 56.400 0.034 0.000 0.767 24 E CB 1.810 31.526 29.700 0.026 0.000 1.220 24 E HN -0.042 nan 8.360 nan 0.000 0.427 25 S N 1.647 117.362 115.700 0.025 0.000 2.419 25 S HA -0.215 4.255 4.470 -0.000 0.000 0.235 25 S C 1.098 175.708 174.600 0.017 0.000 1.019 25 S CA 1.511 59.724 58.200 0.021 0.000 0.982 25 S CB -0.345 62.863 63.200 0.013 0.000 0.789 25 S HN 0.608 nan 8.310 nan 0.000 0.490 26 N N 1.647 120.356 118.700 0.015 0.000 2.251 26 N HA 0.272 5.012 4.740 -0.000 0.000 0.217 26 N C 0.383 175.905 175.510 0.020 0.000 1.124 26 N CA 0.223 53.279 53.050 0.009 0.000 0.843 26 N CB -0.254 38.234 38.487 0.002 0.000 1.024 26 N HN 0.434 nan 8.380 nan 0.000 0.501 27 G N 0.797 109.617 108.800 0.033 0.000 2.511 27 G HA2 0.508 4.468 3.960 -0.000 0.000 0.316 27 G HA3 0.508 4.468 3.960 -0.000 0.000 0.316 27 G C -2.613 172.322 174.900 0.059 0.000 1.210 27 G CA -1.462 43.663 45.100 0.042 0.000 0.969 27 G HN 0.053 nan 8.290 nan 0.000 0.492 28 P HA 0.119 nan 4.420 nan 0.000 0.270 28 P C -0.539 176.828 177.300 0.112 0.000 1.227 28 P CA -0.094 63.058 63.100 0.086 0.000 0.788 28 P CB 1.004 32.750 31.700 0.076 0.000 0.926 29 V N 2.207 122.207 119.914 0.144 0.000 2.459 29 V HA 0.282 4.402 4.120 -0.000 0.000 0.295 29 V C 0.637 176.865 176.094 0.223 0.000 1.029 29 V CA -0.585 61.833 62.300 0.198 0.000 0.874 29 V CB 1.300 33.260 31.823 0.229 0.000 0.985 29 V HN 0.481 nan 8.190 nan 0.000 0.438 30 K N 3.325 123.882 120.400 0.262 0.000 2.227 30 K HA 0.625 4.945 4.320 -0.000 0.000 0.280 30 K C -1.002 175.824 176.600 0.377 0.000 1.041 30 K CA -0.292 56.172 56.287 0.295 0.000 0.905 30 K CB 1.613 34.281 32.500 0.279 0.000 1.068 30 K HN 0.553 nan 8.250 nan 0.000 0.470 31 V N 5.962 126.034 119.914 0.263 0.000 2.540 31 V HA 0.787 4.907 4.120 -0.000 0.000 0.302 31 V C -1.890 174.275 176.094 0.117 0.000 1.035 31 V CA -0.386 61.924 62.300 0.016 0.000 0.873 31 V CB 0.663 32.430 31.823 -0.093 0.000 0.992 31 V HN 0.913 nan 8.190 nan 0.000 0.428 32 W N 4.598 125.783 121.300 -0.191 0.000 3.137 32 W HA 0.981 5.641 4.660 0.000 0.000 0.324 32 W C -0.463 175.982 176.519 -0.124 0.000 1.253 32 W CA -0.342 56.924 57.345 -0.131 0.000 1.183 32 W CB 0.786 30.196 29.460 -0.083 0.000 1.424 32 W HN 1.408 nan 8.180 nan 0.000 0.566 33 G N 0.571 109.406 108.800 0.059 0.000 2.369 33 G HA2 0.435 4.395 3.960 -0.000 0.000 0.293 33 G HA3 0.435 4.395 3.960 -0.000 0.000 0.293 33 G C -1.564 173.333 174.900 -0.007 0.000 1.301 33 G CA -0.631 44.462 45.100 -0.010 0.000 0.913 33 G HN 0.843 nan 8.290 nan 0.000 0.540 34 S N -0.827 114.865 115.700 -0.014 0.000 2.578 34 S HA 0.833 5.303 4.470 -0.000 0.000 0.301 34 S C -0.247 174.337 174.600 -0.026 0.000 1.091 34 S CA -0.528 57.660 58.200 -0.020 0.000 1.032 34 S CB 1.504 64.698 63.200 -0.009 0.000 1.064 34 S HN 0.629 nan 8.310 nan 0.000 0.508 35 I N 2.311 122.861 120.570 -0.032 0.000 2.509 35 I HA 0.514 4.684 4.170 -0.000 0.000 0.293 35 I C -0.277 175.813 176.117 -0.045 0.000 1.020 35 I CA -0.692 60.590 61.300 -0.031 0.000 1.088 35 I CB 1.950 39.936 38.000 -0.023 0.000 1.267 35 I HN 0.630 nan 8.210 nan 0.000 0.430 36 K N 2.624 122.998 120.400 -0.044 0.000 2.439 36 K HA 0.817 5.137 4.320 -0.000 0.000 0.260 36 K C 0.339 176.908 176.600 -0.051 0.000 1.032 36 K CA -0.535 55.725 56.287 -0.045 0.000 0.882 36 K CB 2.056 34.538 32.500 -0.029 0.000 1.420 36 K HN 0.729 nan 8.250 nan 0.000 0.455 37 G N -0.185 108.588 108.800 -0.046 0.000 2.157 37 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.239 37 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.239 37 G C -0.348 174.516 174.900 -0.060 0.000 0.982 37 G CA -0.028 45.048 45.100 -0.041 0.000 0.650 37 G HN 0.237 nan 8.290 nan 0.000 0.527 38 L N 1.796 122.959 121.223 -0.099 0.000 2.439 38 L HA 0.554 4.894 4.340 -0.000 0.000 0.261 38 L C 1.591 178.436 176.870 -0.043 0.000 1.153 38 L CA 0.303 55.042 54.840 -0.168 0.000 0.808 38 L CB 0.460 42.300 42.059 -0.365 0.000 1.126 38 L HN 0.438 nan 8.230 nan 0.000 0.460 39 T N -1.202 113.384 114.554 0.053 0.000 2.884 39 T HA 0.164 4.514 4.350 -0.000 0.000 0.298 39 T C 0.259 175.067 174.700 0.179 0.000 0.998 39 T CA -0.800 61.373 62.100 0.123 0.000 1.124 39 T CB 0.620 69.579 68.868 0.152 0.000 0.931 39 T HN 0.561 nan 8.240 nan 0.000 0.531 40 E N 1.279 121.540 120.200 0.102 0.000 2.568 40 E HA 0.325 4.675 4.350 -0.000 0.000 0.262 40 E C 0.625 177.294 176.600 0.114 0.000 0.961 40 E CA 0.904 57.358 56.400 0.090 0.000 0.945 40 E CB -0.443 29.287 29.700 0.049 0.000 0.924 40 E HN 1.190 nan 8.360 nan 0.000 0.467 41 G N 2.246 111.113 108.800 0.112 0.000 2.392 41 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.677 41 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.677 41 G C -1.086 173.883 174.900 0.115 0.000 1.334 41 G CA -0.680 44.463 45.100 0.071 0.000 0.961 41 G HN 0.526 nan 8.290 nan 0.000 0.616 42 L N 0.894 122.130 121.223 0.021 0.000 2.573 42 L HA 0.417 4.757 4.340 -0.000 0.000 0.290 42 L C 0.547 177.382 176.870 -0.058 0.000 1.247 42 L CA 0.955 55.802 54.840 0.012 0.000 0.876 42 L CB -0.117 41.932 42.059 -0.016 0.000 1.123 42 L HN 0.712 nan 8.230 nan 0.000 0.505 43 H N 1.086 120.178 119.070 0.037 0.000 3.042 43 H HA 0.447 5.003 4.556 -0.000 0.000 0.345 43 H C 0.291 175.674 175.328 0.091 0.000 1.052 43 H CA -0.185 55.904 56.048 0.068 0.000 1.311 43 H CB 1.296 31.097 29.762 0.065 0.000 1.810 43 H HN 0.783 nan 8.280 nan 0.000 0.505 44 G N 1.558 110.466 108.800 0.179 0.000 2.464 44 G HA2 0.182 4.142 3.960 -0.000 0.000 0.231 44 G HA3 0.182 4.142 3.960 -0.000 0.000 0.231 44 G C -0.888 174.061 174.900 0.082 0.000 1.267 44 G CA 0.275 45.425 45.100 0.084 0.000 0.863 44 G HN 0.431 nan 8.290 nan 0.000 0.559 45 F N 2.318 122.073 119.950 -0.325 0.000 2.745 45 F HA 0.492 5.019 4.527 0.000 0.000 0.343 45 F C -0.320 175.436 175.800 -0.072 0.000 1.196 45 F CA -0.791 57.125 58.000 -0.141 0.000 1.021 45 F CB 1.124 40.122 39.000 -0.004 0.000 1.297 45 F HN 0.662 nan 8.300 nan 0.000 0.486 46 H N 2.810 121.858 119.070 -0.036 0.000 2.980 46 H HA 0.680 5.237 4.556 0.000 0.000 0.367 46 H C -1.434 173.904 175.328 0.017 0.000 1.206 46 H CA -1.503 54.535 56.048 -0.017 0.000 1.126 46 H CB 2.355 32.096 29.762 -0.035 0.000 1.838 46 H HN 0.203 nan 8.280 nan 0.000 0.552 47 V N 2.647 122.670 119.914 0.183 0.000 2.311 47 V HA 0.112 4.232 4.120 -0.000 0.000 0.275 47 V C 0.048 176.277 176.094 0.224 0.000 1.022 47 V CA -0.494 61.896 62.300 0.150 0.000 0.830 47 V CB 0.251 32.136 31.823 0.104 0.000 1.012 47 V HN 0.704 nan 8.190 nan 0.000 0.452 48 H N 2.658 121.778 119.070 0.083 0.000 2.551 48 H HA 0.160 4.716 4.556 -0.000 0.000 0.358 48 H C 0.960 176.222 175.328 -0.111 0.000 1.151 48 H CA -0.110 55.978 56.048 0.068 0.000 1.374 48 H CB 2.049 31.857 29.762 0.077 0.000 1.473 48 H HN 0.725 nan 8.280 nan 0.000 0.574 49 E N 2.088 122.167 120.200 -0.202 0.000 2.085 49 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 49 E C -0.353 175.834 176.600 -0.687 0.000 0.994 49 E CA 1.048 57.129 56.400 -0.532 0.000 0.801 49 E CB 0.256 29.439 29.700 -0.862 0.000 0.743 49 E HN 0.247 nan 8.360 nan 0.000 0.453 50 F N -0.836 119.121 119.950 0.011 0.000 2.432 50 F HA 0.456 4.983 4.527 -0.000 0.000 0.329 50 F C 0.980 176.761 175.800 -0.032 0.000 1.076 50 F CA -0.816 57.170 58.000 -0.022 0.000 1.018 50 F CB 1.649 40.647 39.000 -0.004 0.000 1.201 50 F HN -0.157 nan 8.300 nan 0.000 0.489 51 G N 1.077 109.968 108.800 0.152 0.000 4.403 51 G HA2 0.237 4.197 3.960 -0.000 0.000 0.297 51 G HA3 0.237 4.197 3.960 -0.000 0.000 0.297 51 G C -1.158 173.779 174.900 0.062 0.000 1.325 51 G CA -0.162 44.968 45.100 0.051 0.000 1.378 51 G HN 0.491 nan 8.290 nan 0.000 0.595 52 D N 0.767 121.222 120.400 0.091 0.000 2.421 52 D HA 0.175 4.815 4.640 -0.000 0.000 0.254 52 D C -0.219 176.105 176.300 0.039 0.000 1.238 52 D CA -0.595 53.440 54.000 0.058 0.000 0.919 52 D CB 1.048 41.889 40.800 0.067 0.000 1.152 52 D HN 0.019 nan 8.370 nan 0.000 0.552 53 N N 1.412 120.120 118.700 0.013 0.000 2.380 53 N HA 0.024 4.764 4.740 -0.000 0.000 0.255 53 N C 1.301 176.809 175.510 -0.003 0.000 1.158 53 N CA 0.075 53.126 53.050 0.002 0.000 0.878 53 N CB 0.724 39.206 38.487 -0.008 0.000 1.138 53 N HN 0.442 nan 8.380 nan 0.000 0.509 54 T N -3.524 111.028 114.554 -0.003 0.000 3.072 54 T HA 0.115 4.465 4.350 -0.000 0.000 0.266 54 T C 0.999 175.695 174.700 -0.007 0.000 1.127 54 T CA 0.499 62.594 62.100 -0.008 0.000 1.107 54 T CB 0.140 68.999 68.868 -0.015 0.000 0.910 54 T HN 0.077 nan 8.240 nan 0.000 0.513 55 A N 0.088 122.906 122.820 -0.003 0.000 2.806 55 A HA 0.748 5.068 4.320 -0.000 0.000 0.266 55 A C 1.102 178.685 177.584 -0.002 0.000 0.926 55 A CA -0.058 51.977 52.037 -0.002 0.000 1.068 55 A CB -0.497 18.505 19.000 0.002 0.000 1.189 55 A HN 1.126 nan 8.150 nan 0.000 0.481 56 G N -0.598 108.197 108.800 -0.007 0.000 2.575 56 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 56 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 56 G C 1.049 175.938 174.900 -0.019 0.000 1.264 56 G CA 0.073 45.164 45.100 -0.015 0.000 0.935 56 G HN 0.966 nan 8.290 nan 0.000 0.568 57 c N 0.204 118.782 118.600 -0.038 0.000 2.437 57 c HA 0.107 4.677 4.570 -0.000 0.000 0.283 57 c C 3.080 177.150 174.090 -0.034 0.000 1.424 57 c CA 1.664 57.955 56.329 -0.064 0.000 1.782 57 c CB -1.686 40.755 42.510 -0.115 0.000 1.833 57 c HN 0.828 nan 8.230 nan 0.000 0.532 58 T N 1.645 116.197 114.554 -0.004 0.000 2.833 58 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 58 T C 1.860 176.593 174.700 0.056 0.000 1.054 58 T CA 1.953 64.068 62.100 0.025 0.000 1.135 58 T CB -0.277 68.604 68.868 0.022 0.000 0.869 58 T HN 0.781 nan 8.240 nan 0.000 0.466 59 S N 1.252 116.983 115.700 0.053 0.000 2.603 59 S HA 0.331 4.801 4.470 -0.000 0.000 0.220 59 S C 2.174 176.881 174.600 0.178 0.000 0.967 59 S CA 0.347 58.599 58.200 0.087 0.000 0.920 59 S CB -0.230 62.996 63.200 0.042 0.000 0.773 59 S HN 0.481 nan 8.310 nan 0.000 0.529 60 A N 1.628 124.536 122.820 0.146 0.000 2.121 60 A HA 0.463 4.783 4.320 -0.000 0.000 0.218 60 A C 1.575 179.314 177.584 0.259 0.000 1.154 60 A CA 0.763 52.905 52.037 0.175 0.000 0.679 60 A CB -1.241 17.783 19.000 0.040 0.000 0.795 60 A HN 1.340 nan 8.150 nan 0.000 0.458 61 G N -1.187 107.794 108.800 0.301 0.000 2.681 61 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.220 61 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.220 61 G C -2.611 172.383 174.900 0.156 0.000 1.353 61 G CA -0.260 44.996 45.100 0.259 0.000 0.872 61 G HN 0.494 nan 8.290 nan 0.000 0.557 62 P HA 0.325 nan 4.420 nan 0.000 0.293 62 P C -0.119 176.947 177.300 -0.390 0.000 1.304 62 P CA -0.405 62.570 63.100 -0.209 0.000 0.767 62 P CB 0.374 31.963 31.700 -0.185 0.000 1.247 63 H N -1.326 117.434 119.070 -0.516 0.000 2.790 63 H HA 0.088 4.644 4.556 0.000 0.000 0.358 63 H C 0.061 175.188 175.328 -0.336 0.000 1.103 63 H CA -0.639 55.100 56.048 -0.515 0.000 1.426 63 H CB -0.067 29.486 29.762 -0.349 0.000 1.424 63 H HN 0.275 nan 8.280 nan 0.000 0.599 64 F N 3.345 123.169 119.950 -0.210 0.000 2.557 64 F HA -0.003 4.524 4.527 -0.000 0.000 0.384 64 F C -0.007 175.669 175.800 -0.208 0.000 1.057 64 F CA -0.522 57.346 58.000 -0.220 0.000 1.169 64 F CB -0.283 38.619 39.000 -0.163 0.000 1.070 64 F HN 0.491 nan 8.300 nan 0.000 0.554 65 N N 8.305 126.762 118.700 -0.405 0.000 2.725 65 N HA 0.329 5.069 4.740 -0.000 0.000 0.248 65 N C -2.158 173.132 175.510 -0.367 0.000 1.402 65 N CA -1.589 51.190 53.050 -0.452 0.000 0.766 65 N CB 0.841 39.074 38.487 -0.422 0.000 1.223 65 N HN 0.282 nan 8.380 nan 0.000 0.515 66 P HA -0.000 nan 4.420 nan 0.000 0.222 66 P C 0.695 177.906 177.300 -0.149 0.000 1.153 66 P CA 0.702 63.660 63.100 -0.237 0.000 0.798 66 P CB 0.560 32.117 31.700 -0.240 0.000 0.796 67 L N -0.699 120.417 121.223 -0.179 0.000 2.629 67 L HA 0.176 4.516 4.340 -0.000 0.000 0.230 67 L C 0.373 177.209 176.870 -0.056 0.000 1.151 67 L CA -0.169 54.620 54.840 -0.086 0.000 0.924 67 L CB -0.776 41.236 42.059 -0.078 0.000 1.137 67 L HN -0.178 nan 8.230 nan 0.000 0.457 68 S N 1.042 116.705 115.700 -0.061 0.000 3.447 68 S HA -0.188 4.282 4.470 -0.000 0.000 0.371 68 S C 0.667 175.270 174.600 0.006 0.000 0.951 68 S CA 0.723 58.908 58.200 -0.026 0.000 1.269 68 S CB -1.077 62.111 63.200 -0.020 0.000 0.919 68 S HN 0.498 nan 8.310 nan 0.000 0.516 69 R N 0.615 121.135 120.500 0.033 0.000 2.602 69 R HA 0.514 4.854 4.340 -0.000 0.000 0.237 69 R C 0.377 176.732 176.300 0.092 0.000 1.219 69 R CA -0.952 55.170 56.100 0.035 0.000 1.121 69 R CB 0.507 30.804 30.300 -0.004 0.000 1.408 69 R HN 0.125 nan 8.270 nan 0.000 0.559 70 K N 0.482 120.885 120.400 0.005 0.000 2.210 70 K HA 0.222 4.542 4.320 -0.000 0.000 0.236 70 K C -0.186 176.235 176.600 -0.298 0.000 1.016 70 K CA -0.835 55.447 56.287 -0.008 0.000 0.913 70 K CB 0.449 32.942 32.500 -0.011 0.000 1.141 70 K HN 0.462 nan 8.250 nan 0.000 0.462 71 H N -0.870 117.917 119.070 -0.470 0.000 2.871 71 H HA 0.343 4.899 4.556 -0.000 0.000 0.355 71 H C 0.136 175.265 175.328 -0.332 0.000 1.092 71 H CA 1.576 57.245 56.048 -0.632 0.000 1.420 71 H CB 0.485 30.082 29.762 -0.274 0.000 1.400 71 H HN 0.745 nan 8.280 nan 0.000 0.604 72 G N 1.031 109.368 108.800 -0.772 0.000 2.600 72 G HA2 0.474 4.434 3.960 -0.000 0.000 0.293 72 G HA3 0.474 4.434 3.960 -0.000 0.000 0.293 72 G C -0.519 174.104 174.900 -0.462 0.000 1.408 72 G CA -0.424 44.413 45.100 -0.439 0.000 0.782 72 G HN 0.850 nan 8.290 nan 0.000 0.482 73 G N -0.719 107.950 108.800 -0.219 0.000 2.537 73 G HA2 0.558 4.518 3.960 -0.000 0.000 0.273 73 G HA3 0.558 4.518 3.960 -0.000 0.000 0.273 73 G C -0.921 173.915 174.900 -0.107 0.000 1.189 73 G CA -0.895 44.129 45.100 -0.126 0.000 0.881 73 G HN 0.389 nan 8.290 nan 0.000 0.535 74 P HA -0.003 nan 4.420 nan 0.000 0.229 74 P C 1.073 178.363 177.300 -0.017 0.000 1.160 74 P CA 0.858 63.944 63.100 -0.023 0.000 0.777 74 P CB 0.388 32.106 31.700 0.030 0.000 0.814 75 K N -0.611 119.778 120.400 -0.019 0.000 2.432 75 K HA 0.028 4.348 4.320 -0.000 0.000 0.196 75 K C 0.448 177.035 176.600 -0.023 0.000 1.038 75 K CA 0.317 56.597 56.287 -0.012 0.000 0.986 75 K CB -0.006 32.489 32.500 -0.008 0.000 0.782 75 K HN 0.240 nan 8.250 nan 0.000 0.485 76 D N 0.439 120.814 120.400 -0.043 0.000 2.387 76 D HA 0.058 4.698 4.640 -0.000 0.000 0.251 76 D C 0.765 177.036 176.300 -0.048 0.000 1.141 76 D CA -0.083 53.887 54.000 -0.050 0.000 0.987 76 D CB 1.138 41.894 40.800 -0.074 0.000 1.116 76 D HN -0.047 nan 8.370 nan 0.000 0.491 77 E N -0.316 119.858 120.200 -0.043 0.000 2.216 77 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 77 E C -0.021 176.548 176.600 -0.051 0.000 0.973 77 E CA 0.410 56.788 56.400 -0.037 0.000 0.851 77 E CB 0.396 30.081 29.700 -0.025 0.000 0.804 77 E HN 0.213 nan 8.360 nan 0.000 0.477 78 E N 1.458 121.618 120.200 -0.066 0.000 2.079 78 E HA 0.104 4.454 4.350 -0.000 0.000 0.252 78 E C -0.998 175.518 176.600 -0.140 0.000 0.992 78 E CA -0.309 56.042 56.400 -0.082 0.000 0.829 78 E CB 0.026 29.686 29.700 -0.067 0.000 1.158 78 E HN 0.066 nan 8.360 nan 0.000 0.435 79 R N 0.945 121.354 120.500 -0.152 0.000 2.799 79 R HA 0.530 4.870 4.340 -0.000 0.000 0.270 79 R C -0.806 175.388 176.300 -0.177 0.000 1.010 79 R CA -0.833 55.120 56.100 -0.243 0.000 0.916 79 R CB 0.686 30.866 30.300 -0.198 0.000 1.228 79 R HN 0.258 nan 8.270 nan 0.000 0.469 80 H N -0.246 118.728 119.070 -0.160 0.000 2.607 80 H HA 0.126 4.682 4.556 -0.000 0.000 0.367 80 H C 0.757 175.944 175.328 -0.234 0.000 1.181 80 H CA -0.730 55.211 56.048 -0.179 0.000 1.402 80 H CB 1.377 31.072 29.762 -0.112 0.000 1.474 80 H HN 0.247 nan 8.280 nan 0.000 0.596 81 V N 1.836 121.605 119.914 -0.242 0.000 2.626 81 V HA -0.137 3.983 4.120 -0.000 0.000 0.252 81 V C 2.139 178.173 176.094 -0.100 0.000 1.067 81 V CA 2.162 64.280 62.300 -0.303 0.000 1.081 81 V CB -0.522 30.869 31.823 -0.720 0.000 0.686 81 V HN 1.042 nan 8.190 nan 0.000 0.468 82 G N -0.569 108.211 108.800 -0.034 0.000 3.262 82 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.228 82 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.228 82 G C -0.020 174.887 174.900 0.012 0.000 1.197 82 G CA -0.165 44.981 45.100 0.077 0.000 0.819 82 G HN 0.412 nan 8.290 nan 0.000 0.531 83 D N 0.902 121.288 120.400 -0.023 0.000 2.494 83 D HA 0.226 4.866 4.640 -0.000 0.000 0.217 83 D C 1.334 177.683 176.300 0.081 0.000 1.153 83 D CA -0.191 53.776 54.000 -0.055 0.000 0.954 83 D CB 1.271 41.929 40.800 -0.236 0.000 1.034 83 D HN 0.122 nan 8.370 nan 0.000 0.518 84 L N 0.782 122.142 121.223 0.229 0.000 2.591 84 L HA 0.187 4.527 4.340 -0.000 0.000 0.228 84 L C 1.680 178.724 176.870 0.291 0.000 1.133 84 L CA 0.129 55.143 54.840 0.291 0.000 0.880 84 L CB -0.150 42.181 42.059 0.454 0.000 1.033 84 L HN 0.548 nan 8.230 nan 0.000 0.450 85 G N 0.455 109.435 108.800 0.300 0.000 2.833 85 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 85 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 85 G C -0.200 174.832 174.900 0.220 0.000 1.412 85 G CA -0.320 44.911 45.100 0.218 0.000 0.986 85 G HN 0.243 nan 8.290 nan 0.000 0.556 86 N N -0.054 118.722 118.700 0.127 0.000 2.284 86 N HA 0.656 5.396 4.740 -0.000 0.000 0.289 86 N C -0.503 174.997 175.510 -0.017 0.000 1.179 86 N CA 0.349 53.451 53.050 0.085 0.000 0.774 86 N CB 2.556 41.082 38.487 0.066 0.000 1.548 86 N HN 1.348 nan 8.380 nan 0.000 0.473 87 V N -1.729 118.157 119.914 -0.048 0.000 2.914 87 V HA 0.755 4.875 4.120 -0.000 0.000 0.314 87 V C -0.144 175.938 176.094 -0.021 0.000 1.084 87 V CA -0.510 61.700 62.300 -0.149 0.000 0.963 87 V CB 1.756 33.374 31.823 -0.343 0.000 1.025 87 V HN 0.550 nan 8.190 nan 0.000 0.432 88 T N 2.986 117.522 114.554 -0.031 0.000 2.792 88 T HA 0.783 5.133 4.350 -0.000 0.000 0.280 88 T C -0.089 174.618 174.700 0.011 0.000 0.990 88 T CA 0.031 62.142 62.100 0.019 0.000 0.960 88 T CB 1.421 70.291 68.868 0.004 0.000 0.939 88 T HN 1.351 nan 8.240 nan 0.000 0.439 89 A N 3.461 126.313 122.820 0.053 0.000 2.271 89 A HA 0.626 4.946 4.320 -0.000 0.000 0.317 89 A C 0.332 177.933 177.584 0.027 0.000 1.245 89 A CA -0.946 51.103 52.037 0.020 0.000 0.857 89 A CB 0.215 19.221 19.000 0.009 0.000 1.175 89 A HN 0.900 nan 8.150 nan 0.000 0.512 90 D N 2.302 122.706 120.400 0.007 0.000 2.273 90 D HA 0.022 4.662 4.640 -0.000 0.000 0.247 90 D C 0.865 177.172 176.300 0.012 0.000 1.313 90 D CA 0.092 54.097 54.000 0.008 0.000 0.974 90 D CB 0.400 41.200 40.800 -0.000 0.000 1.157 90 D HN 0.412 nan 8.370 nan 0.000 0.533 91 K N -0.900 119.506 120.400 0.009 0.000 2.103 91 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 91 K C 1.275 177.880 176.600 0.008 0.000 1.048 91 K CA 1.638 57.932 56.287 0.011 0.000 0.930 91 K CB -0.150 32.354 32.500 0.007 0.000 0.716 91 K HN 0.409 nan 8.250 nan 0.000 0.444 92 D N -0.606 119.796 120.400 0.003 0.000 2.363 92 D HA -0.007 4.633 4.640 -0.000 0.000 0.220 92 D C 0.874 177.173 176.300 -0.003 0.000 0.994 92 D CA 1.050 55.050 54.000 0.000 0.000 0.890 92 D CB 0.509 41.307 40.800 -0.002 0.000 0.906 92 D HN 0.444 nan 8.370 nan 0.000 0.530 93 G N 0.441 109.240 108.800 -0.003 0.000 2.141 93 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.195 93 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.195 93 G C -0.014 174.867 174.900 -0.031 0.000 1.012 93 G CA -0.144 44.948 45.100 -0.013 0.000 0.696 93 G HN 0.238 nan 8.290 nan 0.000 0.508 94 V N 0.318 120.218 119.914 -0.024 0.000 2.448 94 V HA 0.838 4.958 4.120 -0.000 0.000 0.295 94 V C 0.468 176.541 176.094 -0.034 0.000 1.025 94 V CA -0.255 62.027 62.300 -0.030 0.000 0.859 94 V CB 1.749 33.560 31.823 -0.019 0.000 0.988 94 V HN 1.255 nan 8.190 nan 0.000 0.431 95 A N 3.196 125.986 122.820 -0.050 0.000 2.273 95 A HA 0.654 4.974 4.320 -0.000 0.000 0.315 95 A C -0.535 177.012 177.584 -0.062 0.000 1.256 95 A CA -0.589 51.412 52.037 -0.061 0.000 0.851 95 A CB 0.368 19.316 19.000 -0.087 0.000 1.172 95 A HN 0.760 nan 8.150 nan 0.000 0.508 96 D N 3.166 123.534 120.400 -0.052 0.000 2.485 96 D HA 0.277 4.917 4.640 -0.000 0.000 0.221 96 D C 0.108 176.374 176.300 -0.056 0.000 1.112 96 D CA 0.095 54.073 54.000 -0.036 0.000 0.911 96 D CB 1.354 42.144 40.800 -0.016 0.000 1.019 96 D HN 0.237 nan 8.370 nan 0.000 0.516 97 V N 1.393 121.253 119.914 -0.089 0.000 2.740 97 V HA 0.177 4.297 4.120 -0.000 0.000 0.303 97 V C 0.896 176.965 176.094 -0.041 0.000 1.054 97 V CA 0.278 62.487 62.300 -0.150 0.000 1.106 97 V CB 1.308 32.976 31.823 -0.259 0.000 0.957 97 V HN 0.470 nan 8.190 nan 0.000 0.486 98 S N 5.018 120.689 115.700 -0.048 0.000 2.397 98 S HA 0.555 5.025 4.470 -0.000 0.000 0.190 98 S C -0.970 173.637 174.600 0.012 0.000 1.100 98 S CA -0.488 57.725 58.200 0.022 0.000 1.150 98 S CB -0.061 63.145 63.200 0.010 0.000 1.302 98 S HN 0.532 nan 8.310 nan 0.000 0.417 99 I N 2.513 123.109 120.570 0.043 0.000 2.693 99 I HA 0.565 4.735 4.170 -0.000 0.000 0.303 99 I C -0.108 176.071 176.117 0.103 0.000 1.025 99 I CA -0.648 60.688 61.300 0.059 0.000 1.086 99 I CB 2.106 40.153 38.000 0.079 0.000 1.268 99 I HN 0.478 nan 8.210 nan 0.000 0.440 100 E N 3.926 124.183 120.200 0.095 0.000 2.255 100 E HA 0.326 4.676 4.350 -0.000 0.000 0.256 100 E C -1.866 174.799 176.600 0.108 0.000 0.887 100 E CA -0.499 55.966 56.400 0.108 0.000 0.782 100 E CB 1.736 31.482 29.700 0.076 0.000 1.214 100 E HN 0.598 nan 8.360 nan 0.000 0.417 101 D N 1.457 121.939 120.400 0.135 0.000 2.481 101 D HA 0.246 4.886 4.640 -0.000 0.000 0.244 101 D C 0.280 176.650 176.300 0.117 0.000 1.057 101 D CA -0.431 53.644 54.000 0.124 0.000 0.848 101 D CB 1.555 42.447 40.800 0.153 0.000 1.388 101 D HN 0.296 nan 8.370 nan 0.000 0.475 102 S N 0.895 116.651 115.700 0.093 0.000 2.523 102 S HA 0.059 4.529 4.470 -0.000 0.000 0.217 102 S C 1.508 176.168 174.600 0.099 0.000 0.996 102 S CA -0.288 57.964 58.200 0.087 0.000 0.921 102 S CB 0.362 63.600 63.200 0.063 0.000 0.829 102 S HN 0.328 nan 8.310 nan 0.000 0.495 103 V N 3.237 123.215 119.914 0.107 0.000 2.407 103 V HA 0.089 4.209 4.120 -0.000 0.000 0.245 103 V C 1.400 177.622 176.094 0.213 0.000 1.041 103 V CA 0.904 63.292 62.300 0.146 0.000 1.040 103 V CB -0.727 31.142 31.823 0.076 0.000 0.671 103 V HN 0.659 nan 8.190 nan 0.000 0.455 104 I N -1.331 119.337 120.570 0.163 0.000 2.938 104 I HA 0.431 4.601 4.170 -0.000 0.000 0.285 104 I C 0.180 176.399 176.117 0.170 0.000 1.182 104 I CA 0.575 61.984 61.300 0.182 0.000 1.388 104 I CB 0.656 38.751 38.000 0.159 0.000 1.390 104 I HN 0.075 nan 8.210 nan 0.000 0.600 105 S N 2.904 118.698 115.700 0.157 0.000 2.651 105 S HA 0.577 5.047 4.470 -0.000 0.000 0.279 105 S C 0.018 174.645 174.600 0.045 0.000 1.148 105 S CA -0.898 57.361 58.200 0.099 0.000 0.837 105 S CB 1.717 64.969 63.200 0.086 0.000 1.138 105 S HN 0.696 nan 8.310 nan 0.000 0.478 106 L N 1.941 123.177 121.223 0.023 0.000 2.700 106 L HA 0.389 4.729 4.340 -0.000 0.000 0.234 106 L C -0.394 176.471 176.870 -0.009 0.000 1.156 106 L CA 0.069 54.896 54.840 -0.021 0.000 0.946 106 L CB 0.204 42.256 42.059 -0.011 0.000 1.216 106 L HN 0.463 nan 8.230 nan 0.000 0.493 107 S N -1.146 114.562 115.700 0.014 0.000 2.537 107 S HA 0.754 5.224 4.470 -0.000 0.000 0.270 107 S C 0.018 174.633 174.600 0.026 0.000 1.142 107 S CA -0.193 58.014 58.200 0.013 0.000 0.870 107 S CB 2.297 65.504 63.200 0.012 0.000 1.112 107 S HN 0.393 nan 8.310 nan 0.000 0.466 108 G N 2.156 110.970 108.800 0.023 0.000 2.642 108 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.231 108 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.231 108 G C 0.064 175.007 174.900 0.071 0.000 1.338 108 G CA 0.346 45.463 45.100 0.027 0.000 0.883 108 G HN 0.708 nan 8.290 nan 0.000 0.570 109 D N -0.246 120.201 120.400 0.079 0.000 2.158 109 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 109 D C 1.464 177.985 176.300 0.369 0.000 0.995 109 D CA 1.824 55.930 54.000 0.175 0.000 0.846 109 D CB -0.177 40.705 40.800 0.138 0.000 0.941 109 D HN 0.653 nan 8.370 nan 0.000 0.456 110 H N -0.121 119.033 119.070 0.140 0.000 2.610 110 H HA 0.201 4.757 4.556 -0.000 0.000 0.302 110 H C 0.305 175.788 175.328 0.258 0.000 1.063 110 H CA -0.578 55.610 56.048 0.233 0.000 1.159 110 H CB 0.410 30.233 29.762 0.101 0.000 1.427 110 H HN -0.108 nan 8.280 nan 0.000 0.553 111 S N 1.486 117.323 115.700 0.228 0.000 2.528 111 S HA 0.097 4.567 4.470 -0.000 0.000 0.277 111 S C 1.333 175.870 174.600 -0.106 0.000 1.297 111 S CA -0.734 57.497 58.200 0.051 0.000 1.052 111 S CB 0.288 63.486 63.200 -0.003 0.000 0.917 111 S HN 0.532 nan 8.310 nan 0.000 0.492 112 I N 3.007 123.487 120.570 -0.149 0.000 3.883 112 I HA 0.371 4.541 4.170 -0.000 0.000 0.326 112 I C -0.180 175.751 176.117 -0.309 0.000 1.283 112 I CA -0.514 60.607 61.300 -0.298 0.000 1.161 112 I CB -0.028 37.818 38.000 -0.255 0.000 1.012 112 I HN 0.359 nan 8.210 nan 0.000 0.421 113 I N 3.468 123.898 120.570 -0.234 0.000 2.710 113 I HA 0.105 4.275 4.170 -0.000 0.000 0.286 113 I C 1.646 177.663 176.117 -0.166 0.000 1.181 113 I CA 1.052 62.240 61.300 -0.187 0.000 1.430 113 I CB -0.293 37.634 38.000 -0.121 0.000 1.367 113 I HN 0.598 nan 8.210 nan 0.000 0.577 114 G N 5.968 114.687 108.800 -0.134 0.000 2.184 114 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.264 114 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.264 114 G C 0.690 175.519 174.900 -0.119 0.000 0.975 114 G CA 0.100 45.138 45.100 -0.102 0.000 0.642 114 G HN 0.602 nan 8.290 nan 0.000 0.536 115 R N -0.617 119.775 120.500 -0.180 0.000 2.719 115 R HA 0.662 5.002 4.340 -0.000 0.000 0.233 115 R C -0.397 175.837 176.300 -0.111 0.000 1.257 115 R CA -0.288 55.704 56.100 -0.180 0.000 1.109 115 R CB 0.626 30.730 30.300 -0.326 0.000 1.447 115 R HN 0.119 nan 8.270 nan 0.000 0.537 116 T N 1.777 116.293 114.554 -0.063 0.000 2.771 116 T HA 0.270 4.620 4.350 -0.000 0.000 0.281 116 T C -0.725 173.960 174.700 -0.026 0.000 0.982 116 T CA -0.578 61.502 62.100 -0.033 0.000 0.978 116 T CB 0.945 69.806 68.868 -0.011 0.000 0.930 116 T HN 0.138 nan 8.240 nan 0.000 0.447 117 L N 5.255 126.447 121.223 -0.052 0.000 2.326 117 L HA 0.639 4.979 4.340 -0.000 0.000 0.278 117 L C -0.801 175.975 176.870 -0.157 0.000 1.092 117 L CA -0.020 54.755 54.840 -0.108 0.000 0.810 117 L CB 0.791 42.797 42.059 -0.090 0.000 1.153 117 L HN 0.417 nan 8.230 nan 0.000 0.439 118 V N 5.547 125.337 119.914 -0.206 0.000 2.656 118 V HA 0.501 4.621 4.120 -0.000 0.000 0.307 118 V C -0.783 175.158 176.094 -0.257 0.000 1.051 118 V CA -0.749 61.383 62.300 -0.281 0.000 0.893 118 V CB 2.127 33.659 31.823 -0.484 0.000 0.999 118 V HN 0.556 nan 8.190 nan 0.000 0.426 119 V N 4.942 124.746 119.914 -0.185 0.000 2.417 119 V HA 0.577 4.697 4.120 -0.000 0.000 0.291 119 V C -0.312 175.729 176.094 -0.088 0.000 1.024 119 V CA -0.249 62.044 62.300 -0.011 0.000 0.861 119 V CB 1.393 33.274 31.823 0.097 0.000 0.985 119 V HN 0.904 nan 8.190 nan 0.000 0.436 120 H N 3.438 122.567 119.070 0.097 0.000 2.499 120 H HA 0.321 4.877 4.556 -0.000 0.000 0.352 120 H C 0.682 176.149 175.328 0.231 0.000 1.237 120 H CA -0.108 56.014 56.048 0.123 0.000 1.343 120 H CB 1.856 31.683 29.762 0.108 0.000 1.578 120 H HN 0.780 nan 8.280 nan 0.000 0.577 121 E N 0.699 121.097 120.200 0.328 0.000 2.150 121 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 121 E C -0.248 176.417 176.600 0.108 0.000 0.985 121 E CA 1.113 57.665 56.400 0.254 0.000 0.814 121 E CB 0.437 30.236 29.700 0.165 0.000 0.752 121 E HN 0.396 nan 8.360 nan 0.000 0.466 122 K N -1.125 119.291 120.400 0.028 0.000 2.349 122 K HA 0.555 4.875 4.320 -0.000 0.000 0.243 122 K C -0.996 175.545 176.600 -0.098 0.000 1.058 122 K CA -0.653 55.573 56.287 -0.102 0.000 0.871 122 K CB 1.725 34.212 32.500 -0.022 0.000 1.337 122 K HN -0.037 nan 8.250 nan 0.000 0.469 123 A N 0.805 123.572 122.820 -0.088 0.000 2.351 123 A HA 0.149 4.469 4.320 -0.000 0.000 0.257 123 A C -0.695 176.910 177.584 0.035 0.000 1.087 123 A CA -0.017 52.003 52.037 -0.028 0.000 0.798 123 A CB 0.263 19.247 19.000 -0.027 0.000 1.033 123 A HN 0.649 nan 8.150 nan 0.000 0.488 124 D N 0.822 121.277 120.400 0.092 0.000 2.280 124 D HA 0.195 4.835 4.640 -0.000 0.000 0.243 124 D C 0.313 176.684 176.300 0.118 0.000 1.129 124 D CA -0.306 53.791 54.000 0.161 0.000 0.848 124 D CB 1.112 42.100 40.800 0.313 0.000 1.107 124 D HN 0.500 nan 8.370 nan 0.000 0.471 125 D N 3.801 124.258 120.400 0.095 0.000 2.363 125 D HA -0.081 4.559 4.640 -0.000 0.000 0.226 125 D C 1.081 177.428 176.300 0.079 0.000 1.020 125 D CA 0.014 54.055 54.000 0.068 0.000 0.892 125 D CB -0.518 40.309 40.800 0.044 0.000 0.900 125 D HN 0.560 nan 8.370 nan 0.000 0.531 126 L N -1.371 119.931 121.223 0.132 0.000 3.898 126 L HA -0.195 4.145 4.340 -0.000 0.000 0.407 126 L C 1.311 178.208 176.870 0.046 0.000 1.207 126 L CA 0.093 54.976 54.840 0.072 0.000 0.931 126 L CB -2.135 39.932 42.059 0.014 0.000 2.014 126 L HN 0.418 nan 8.230 nan 0.000 0.858 127 G N -0.746 108.127 108.800 0.122 0.000 2.176 127 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.253 127 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.253 127 G C 0.638 175.554 174.900 0.028 0.000 0.979 127 G CA 0.560 45.699 45.100 0.066 0.000 0.641 127 G HN 0.497 nan 8.290 nan 0.000 0.530 128 K N 0.441 120.857 120.400 0.027 0.000 2.410 128 K HA 0.337 4.657 4.320 -0.000 0.000 0.200 128 K C 2.106 178.714 176.600 0.014 0.000 1.023 128 K CA 0.359 56.654 56.287 0.014 0.000 1.149 128 K CB 0.475 32.981 32.500 0.010 0.000 0.859 128 K HN 0.281 nan 8.250 nan 0.000 0.514 129 G N 0.502 109.312 108.800 0.017 0.000 2.813 129 G HA2 0.039 3.999 3.960 -0.000 0.000 0.209 129 G HA3 0.039 3.999 3.960 -0.000 0.000 0.209 129 G C 0.956 175.860 174.900 0.006 0.000 1.150 129 G CA 0.368 45.474 45.100 0.011 0.000 0.785 129 G HN 0.378 nan 8.290 nan 0.000 0.535 130 G N -0.018 108.785 108.800 0.005 0.000 2.143 130 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 130 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 130 G C 0.109 175.009 174.900 0.001 0.000 0.991 130 G CA 0.548 45.649 45.100 0.002 0.000 0.689 130 G HN 1.133 nan 8.290 nan 0.000 0.522 131 N N -1.966 116.734 118.700 -0.000 0.000 2.902 131 N HA 0.516 5.256 4.740 -0.000 0.000 0.268 131 N C 0.659 176.166 175.510 -0.005 0.000 1.450 131 N CA -0.402 52.647 53.050 -0.003 0.000 0.819 131 N CB 0.466 38.951 38.487 -0.004 0.000 1.540 131 N HN -0.160 nan 8.380 nan 0.000 0.545 132 E N 0.325 120.521 120.200 -0.007 0.000 2.013 132 E HA -0.202 4.148 4.350 -0.000 0.000 0.202 132 E C 0.925 177.515 176.600 -0.018 0.000 1.018 132 E CA 1.628 58.022 56.400 -0.009 0.000 0.834 132 E CB -0.326 29.369 29.700 -0.009 0.000 0.770 132 E HN 0.708 nan 8.360 nan 0.000 0.459 133 E N 0.460 120.645 120.200 -0.025 0.000 2.233 133 E HA -0.143 4.207 4.350 -0.000 0.000 0.199 133 E C 1.995 178.558 176.600 -0.061 0.000 1.004 133 E CA 1.002 57.375 56.400 -0.045 0.000 0.819 133 E CB -0.451 29.225 29.700 -0.040 0.000 0.738 133 E HN 0.074 nan 8.360 nan 0.000 0.478 134 S N -1.127 114.554 115.700 -0.033 0.000 2.419 134 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 134 S C 1.769 176.368 174.600 -0.002 0.000 1.016 134 S CA 1.743 59.933 58.200 -0.017 0.000 0.974 134 S CB -0.296 62.908 63.200 0.007 0.000 0.786 134 S HN 0.547 nan 8.310 nan 0.000 0.492 135 T N -2.311 112.243 114.554 0.000 0.000 3.086 135 T HA 0.341 4.691 4.350 -0.000 0.000 0.250 135 T C 1.313 176.045 174.700 0.053 0.000 1.074 135 T CA -0.109 62.012 62.100 0.034 0.000 0.988 135 T CB 0.164 69.043 68.868 0.019 0.000 0.988 135 T HN 0.282 nan 8.240 nan 0.000 0.530 136 K N 1.179 121.563 120.400 -0.027 0.000 2.214 136 K HA 0.122 4.442 4.320 -0.000 0.000 0.210 136 K C 2.113 178.583 176.600 -0.217 0.000 1.036 136 K CA 1.225 57.485 56.287 -0.044 0.000 0.958 136 K CB 0.317 32.768 32.500 -0.082 0.000 0.973 136 K HN 0.407 nan 8.250 nan 0.000 0.466 137 T N -3.440 110.885 114.554 -0.382 0.000 3.004 137 T HA 0.234 4.584 4.350 -0.000 0.000 0.266 137 T C 1.231 175.557 174.700 -0.624 0.000 0.986 137 T CA 0.409 62.193 62.100 -0.525 0.000 0.902 137 T CB 1.075 69.763 68.868 -0.301 0.000 1.118 137 T HN 0.361 nan 8.240 nan 0.000 0.522 138 G N 2.716 111.192 108.800 -0.540 0.000 2.168 138 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.263 138 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.263 138 G C 0.510 175.380 174.900 -0.049 0.000 0.977 138 G CA 0.240 45.243 45.100 -0.161 0.000 0.659 138 G HN 0.645 nan 8.290 nan 0.000 0.533 139 N N -2.056 116.593 118.700 -0.087 0.000 2.782 139 N HA -0.295 4.445 4.740 -0.000 0.000 0.251 139 N C 1.634 177.127 175.510 -0.028 0.000 1.101 139 N CA 1.372 54.396 53.050 -0.044 0.000 0.764 139 N CB -1.381 37.096 38.487 -0.017 0.000 1.122 139 N HN 1.545 nan 8.380 nan 0.000 0.561 140 A N 0.396 123.184 122.820 -0.053 0.000 2.076 140 A HA 0.239 4.559 4.320 -0.000 0.000 0.220 140 A C 1.631 179.207 177.584 -0.013 0.000 1.160 140 A CA 2.565 54.563 52.037 -0.064 0.000 0.653 140 A CB -0.481 18.395 19.000 -0.206 0.000 0.801 140 A HN 1.334 nan 8.150 nan 0.000 0.455 141 G N -1.523 107.279 108.800 0.003 0.000 2.542 141 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.235 141 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.235 141 G C 0.126 175.180 174.900 0.256 0.000 1.286 141 G CA -0.178 44.984 45.100 0.103 0.000 0.904 141 G HN 1.167 nan 8.290 nan 0.000 0.577 142 S N 0.250 116.070 115.700 0.201 0.000 2.566 142 S HA 0.373 4.843 4.470 -0.000 0.000 0.280 142 S C 0.728 175.443 174.600 0.190 0.000 1.343 142 S CA 0.237 58.542 58.200 0.174 0.000 1.036 142 S CB 0.566 63.826 63.200 0.101 0.000 0.866 142 S HN 0.681 nan 8.310 nan 0.000 0.526 143 R N 1.649 122.173 120.500 0.040 0.000 2.235 143 R HA 0.260 4.600 4.340 -0.000 0.000 0.338 143 R C 0.665 176.904 176.300 -0.102 0.000 1.087 143 R CA -0.247 55.751 56.100 -0.171 0.000 0.948 143 R CB 0.076 30.253 30.300 -0.206 0.000 1.099 143 R HN 0.591 nan 8.270 nan 0.000 0.483 144 L N 1.262 122.439 121.223 -0.078 0.000 2.044 144 L HA 0.058 4.398 4.340 -0.000 0.000 0.205 144 L C 0.984 177.819 176.870 -0.058 0.000 1.075 144 L CA 1.018 55.836 54.840 -0.037 0.000 0.747 144 L CB -0.094 41.959 42.059 -0.010 0.000 0.903 144 L HN 0.570 nan 8.230 nan 0.000 0.435 145 A N -1.502 121.268 122.820 -0.084 0.000 2.556 145 A HA 0.631 4.951 4.320 -0.000 0.000 0.294 145 A C -0.972 176.548 177.584 -0.106 0.000 1.091 145 A CA -0.472 51.520 52.037 -0.075 0.000 0.704 145 A CB 1.507 20.475 19.000 -0.053 0.000 1.300 145 A HN 0.347 nan 8.150 nan 0.000 0.406 146 c N -1.456 117.090 118.600 -0.091 0.000 3.336 146 c HA 1.058 5.628 4.570 -0.000 0.000 0.339 146 c C 0.043 174.095 174.090 -0.064 0.000 1.468 146 c CA -0.216 56.052 56.329 -0.102 0.000 1.287 146 c CB 1.171 43.602 42.510 -0.132 0.000 1.682 146 c HN 2.428 nan 8.230 nan 0.000 0.451 147 G N -0.165 108.602 108.800 -0.054 0.000 2.633 147 G HA2 0.560 4.520 3.960 -0.000 0.000 0.299 147 G HA3 0.560 4.520 3.960 -0.000 0.000 0.299 147 G C -1.626 173.258 174.900 -0.027 0.000 1.501 147 G CA -0.388 44.693 45.100 -0.031 0.000 0.887 147 G HN 1.195 nan 8.290 nan 0.000 0.561 148 V N 1.846 121.746 119.914 -0.024 0.000 2.686 148 V HA 0.289 4.409 4.120 -0.000 0.000 0.295 148 V C 0.620 176.692 176.094 -0.036 0.000 1.055 148 V CA -0.144 62.137 62.300 -0.033 0.000 1.050 148 V CB 1.282 33.089 31.823 -0.027 0.000 0.984 148 V HN 0.552 nan 8.190 nan 0.000 0.482 149 I N 4.136 124.664 120.570 -0.071 0.000 2.352 149 I HA 0.486 4.656 4.170 -0.000 0.000 0.290 149 I C 0.876 176.944 176.117 -0.083 0.000 1.036 149 I CA 0.613 61.860 61.300 -0.088 0.000 1.336 149 I CB 0.875 38.724 38.000 -0.253 0.000 1.407 149 I HN 0.729 nan 8.210 nan 0.000 0.497 150 G N 6.044 114.818 108.800 -0.043 0.000 2.644 150 G HA2 0.713 4.673 3.960 -0.000 0.000 0.307 150 G HA3 0.713 4.673 3.960 -0.000 0.000 0.307 150 G C -0.622 174.260 174.900 -0.031 0.000 1.250 150 G CA -0.814 44.263 45.100 -0.039 0.000 0.996 150 G HN 0.417 nan 8.290 nan 0.000 0.489 151 I N 0.872 121.427 120.570 -0.024 0.000 2.575 151 I HA 0.422 4.592 4.170 -0.000 0.000 0.285 151 I C 0.826 176.944 176.117 0.002 0.000 1.085 151 I CA 0.189 61.482 61.300 -0.012 0.000 1.403 151 I CB 1.431 39.425 38.000 -0.010 0.000 1.409 151 I HN 0.519 nan 8.210 nan 0.000 0.557 152 A N 6.074 128.902 122.820 0.014 0.000 2.380 152 A HA 0.530 4.850 4.320 -0.000 0.000 0.315 152 A C -0.517 177.084 177.584 0.028 0.000 1.101 152 A CA -0.582 51.467 52.037 0.020 0.000 0.771 152 A CB 1.463 20.478 19.000 0.024 0.000 1.287 152 A HN 0.698 nan 8.150 nan 0.000 0.436 153 Q N 0.000 119.817 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481