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 3kh4_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF 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 0.000 177.606 177.584 0.036 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 T N 1.026 115.608 114.554 0.046 0.000 2.809 2 T HA 0.088 4.438 4.350 -0.000 0.000 0.260 2 T C 0.928 175.685 174.700 0.094 0.000 1.039 2 T CA 1.455 63.595 62.100 0.067 0.000 1.141 2 T CB -0.048 68.859 68.868 0.064 0.000 0.869 2 T HN 0.610 nan 8.240 nan 0.000 0.437 3 K N 0.113 120.565 120.400 0.087 0.000 2.281 3 K HA 0.777 5.097 4.320 -0.000 0.000 0.242 3 K C -0.991 175.656 176.600 0.078 0.000 0.971 3 K CA -0.765 55.593 56.287 0.118 0.000 0.834 3 K CB 2.367 34.939 32.500 0.120 0.000 1.181 3 K HN 0.185 nan 8.250 nan 0.000 0.435 4 A N 0.620 123.507 122.820 0.111 0.000 2.588 4 A HA 0.820 5.140 4.320 -0.000 0.000 0.290 4 A C -1.740 175.921 177.584 0.128 0.000 1.136 4 A CA -0.663 51.392 52.037 0.030 0.000 0.681 4 A CB 1.861 20.760 19.000 -0.169 0.000 1.282 4 A HN 0.403 nan 8.150 nan 0.000 0.421 5 V N -1.431 118.517 119.914 0.057 0.000 3.242 5 V HA 0.713 4.833 4.120 -0.000 0.000 0.298 5 V C -1.673 174.459 176.094 0.064 0.000 1.352 5 V CA 0.102 62.465 62.300 0.104 0.000 1.052 5 V CB 1.920 33.752 31.823 0.015 0.000 1.101 5 V HN 2.106 nan 8.190 nan 0.000 0.446 6 C N 4.125 123.482 119.300 0.096 0.000 2.871 6 C HA 0.715 5.175 4.460 -0.000 0.000 0.378 6 C C -1.213 173.797 174.990 0.033 0.000 1.052 6 C CA -0.330 58.723 59.018 0.059 0.000 1.250 6 C CB 0.545 28.357 27.740 0.119 0.000 1.689 6 C HN 0.879 nan 8.230 nan 0.000 0.506 7 V N 7.119 127.035 119.914 0.003 0.000 2.383 7 V HA 0.379 4.499 4.120 -0.000 0.000 0.275 7 V C 0.179 176.269 176.094 -0.007 0.000 1.036 7 V CA -0.196 62.100 62.300 -0.006 0.000 0.889 7 V CB 1.265 33.078 31.823 -0.016 0.000 0.985 7 V HN 0.759 nan 8.190 nan 0.000 0.459 8 L N 6.559 127.780 121.223 -0.002 0.000 2.276 8 L HA 0.575 4.915 4.340 -0.000 0.000 0.286 8 L C 0.238 177.095 176.870 -0.020 0.000 1.061 8 L CA -0.107 54.729 54.840 -0.007 0.000 0.807 8 L CB 0.709 42.776 42.059 0.013 0.000 1.177 8 L HN 0.552 nan 8.230 nan 0.000 0.429 9 K N 2.077 122.460 120.400 -0.029 0.000 2.509 9 K HA 0.861 5.181 4.320 -0.000 0.000 0.266 9 K C -0.472 176.105 176.600 -0.038 0.000 0.987 9 K CA -0.774 55.495 56.287 -0.031 0.000 0.868 9 K CB 2.687 35.170 32.500 -0.028 0.000 1.421 9 K HN 0.705 nan 8.250 nan 0.000 0.444 10 G N -0.116 108.663 108.800 -0.035 0.000 2.548 10 G HA2 0.161 4.121 3.960 -0.000 0.000 0.301 10 G HA3 0.161 4.121 3.960 -0.000 0.000 0.301 10 G C -0.511 174.371 174.900 -0.029 0.000 1.349 10 G CA -0.475 44.602 45.100 -0.038 0.000 0.792 10 G HN 0.370 nan 8.290 nan 0.000 0.481 11 D N -0.137 120.247 120.400 -0.026 0.000 2.178 11 D HA 0.030 4.670 4.640 -0.000 0.000 0.201 11 D C 1.885 178.176 176.300 -0.016 0.000 0.980 11 D CA 1.420 55.408 54.000 -0.019 0.000 0.842 11 D CB -0.310 40.480 40.800 -0.016 0.000 0.948 11 D HN 0.538 nan 8.370 nan 0.000 0.472 12 G N 0.973 109.762 108.800 -0.019 0.000 2.583 12 G HA2 0.158 4.118 3.960 -0.000 0.000 0.275 12 G HA3 0.158 4.118 3.960 -0.000 0.000 0.275 12 G C -1.454 173.435 174.900 -0.019 0.000 1.342 12 G CA -0.443 44.647 45.100 -0.017 0.000 1.030 12 G HN 0.040 nan 8.290 nan 0.000 0.520 13 P HA 0.098 nan 4.420 nan 0.000 0.255 13 P C 0.298 177.581 177.300 -0.029 0.000 1.248 13 P CA -0.118 62.970 63.100 -0.020 0.000 0.807 13 P CB 0.110 31.800 31.700 -0.016 0.000 1.150 14 V N 2.284 122.176 119.914 -0.037 0.000 2.655 14 V HA 0.185 4.305 4.120 -0.000 0.000 0.300 14 V C 0.538 176.606 176.094 -0.043 0.000 1.044 14 V CA 0.358 62.627 62.300 -0.051 0.000 1.095 14 V CB -0.097 31.687 31.823 -0.065 0.000 0.952 14 V HN 0.356 nan 8.190 nan 0.000 0.485 15 Q N 3.012 122.786 119.800 -0.043 0.000 2.666 15 Q HA 0.699 5.039 4.340 -0.000 0.000 0.276 15 Q C -0.732 175.248 176.000 -0.034 0.000 0.952 15 Q CA -0.562 55.220 55.803 -0.034 0.000 0.850 15 Q CB 1.929 30.650 28.738 -0.029 0.000 1.512 15 Q HN 1.007 nan 8.270 nan 0.000 0.395 16 G N 0.796 109.580 108.800 -0.027 0.000 2.430 16 G HA2 0.548 4.507 3.960 -0.000 0.000 0.300 16 G HA3 0.548 4.507 3.960 -0.000 0.000 0.300 16 G C -1.661 173.222 174.900 -0.029 0.000 1.330 16 G CA -0.712 44.369 45.100 -0.031 0.000 0.813 16 G HN 0.537 nan 8.290 nan 0.000 0.487 17 I N 0.505 121.046 120.570 -0.049 0.000 2.545 17 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 17 I C -1.025 175.025 176.117 -0.112 0.000 1.040 17 I CA -0.789 60.472 61.300 -0.065 0.000 1.068 17 I CB 1.875 39.826 38.000 -0.082 0.000 1.251 17 I HN 0.207 nan 8.210 nan 0.000 0.424 18 I N 4.518 125.029 120.570 -0.099 0.000 2.533 18 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 18 I C -0.474 175.493 176.117 -0.250 0.000 1.056 18 I CA -0.664 60.518 61.300 -0.196 0.000 1.057 18 I CB 1.887 39.859 38.000 -0.047 0.000 1.240 18 I HN 0.577 nan 8.210 nan 0.000 0.423 19 N N 4.767 123.098 118.700 -0.615 0.000 2.443 19 N HA 0.749 5.489 4.740 -0.000 0.000 0.293 19 N C -1.347 173.872 175.510 -0.487 0.000 1.159 19 N CA -0.305 52.405 53.050 -0.566 0.000 0.904 19 N CB 1.665 39.416 38.487 -1.226 0.000 1.214 19 N HN 0.222 nan 8.380 nan 0.000 0.513 20 F N -0.153 119.732 119.950 -0.109 0.000 2.588 20 F HA 0.473 5.000 4.527 -0.000 0.000 0.310 20 F C -0.165 175.744 175.800 0.182 0.000 1.082 20 F CA -0.703 57.351 58.000 0.091 0.000 0.929 20 F CB 2.089 41.122 39.000 0.056 0.000 1.254 20 F HN 0.317 nan 8.300 nan 0.000 0.455 21 E N 1.798 122.244 120.200 0.411 0.000 2.291 21 E HA 0.251 4.601 4.350 -0.000 0.000 0.276 21 E C -1.761 174.971 176.600 0.220 0.000 0.896 21 E CA -0.607 55.975 56.400 0.304 0.000 0.774 21 E CB 1.902 31.798 29.700 0.327 0.000 1.227 21 E HN 0.727 nan 8.360 nan 0.000 0.413 22 Q N 4.714 124.614 119.800 0.167 0.000 2.523 22 Q HA 0.252 4.592 4.340 -0.000 0.000 0.251 22 Q C -0.008 176.046 176.000 0.091 0.000 1.033 22 Q CA -0.244 55.634 55.803 0.125 0.000 0.746 22 Q CB 0.843 29.652 28.738 0.118 0.000 1.189 22 Q HN 0.512 nan 8.270 nan 0.000 0.508 23 K N 1.254 121.700 120.400 0.077 0.000 2.097 23 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 23 K C -0.157 176.470 176.600 0.045 0.000 1.049 23 K CA 1.107 57.427 56.287 0.056 0.000 0.933 23 K CB 0.345 32.869 32.500 0.041 0.000 0.717 23 K HN 0.518 nan 8.250 nan 0.000 0.442 24 E N 0.603 120.830 120.200 0.045 0.000 2.171 24 E HA 0.109 4.459 4.350 -0.000 0.000 0.271 24 E C -1.081 175.541 176.600 0.038 0.000 0.916 24 E CA -0.404 56.017 56.400 0.035 0.000 0.774 24 E CB 1.927 31.645 29.700 0.030 0.000 1.128 24 E HN -0.043 nan 8.360 nan 0.000 0.403 25 S N 3.443 119.161 115.700 0.031 0.000 2.626 25 S HA -0.097 4.373 4.470 -0.000 0.000 0.303 25 S C 0.585 175.199 174.600 0.024 0.000 1.256 25 S CA 0.143 58.359 58.200 0.028 0.000 1.069 25 S CB -0.081 63.131 63.200 0.020 0.000 0.807 25 S HN 0.677 nan 8.310 nan 0.000 0.500 26 N N 1.737 120.452 118.700 0.025 0.000 2.732 26 N HA -0.149 4.591 4.740 -0.000 0.000 0.250 26 N C 0.393 175.919 175.510 0.026 0.000 1.097 26 N CA 1.353 54.413 53.050 0.017 0.000 0.812 26 N CB -1.752 36.732 38.487 -0.005 0.000 1.148 26 N HN 0.768 nan 8.380 nan 0.000 0.572 27 G N 0.317 109.140 108.800 0.038 0.000 2.504 27 G HA2 0.510 4.470 3.960 -0.000 0.000 0.257 27 G HA3 0.510 4.470 3.960 -0.000 0.000 0.257 27 G C -2.184 172.752 174.900 0.060 0.000 1.451 27 G CA -0.296 44.829 45.100 0.042 0.000 1.059 27 G HN 0.150 nan 8.290 nan 0.000 0.550 28 P HA 0.459 nan 4.420 nan 0.000 0.281 28 P C -1.087 176.273 177.300 0.101 0.000 1.281 28 P CA -0.518 62.629 63.100 0.079 0.000 0.811 28 P CB 1.810 33.547 31.700 0.063 0.000 1.154 29 V N 0.621 120.611 119.914 0.126 0.000 2.419 29 V HA 0.259 4.379 4.120 -0.000 0.000 0.287 29 V C 0.225 176.420 176.094 0.168 0.000 1.017 29 V CA -0.666 61.737 62.300 0.171 0.000 0.844 29 V CB 1.155 33.113 31.823 0.226 0.000 1.011 29 V HN 0.434 nan 8.190 nan 0.000 0.429 30 K N 3.067 123.566 120.400 0.166 0.000 2.322 30 K HA 0.553 4.873 4.320 -0.000 0.000 0.283 30 K C -0.689 176.051 176.600 0.233 0.000 1.042 30 K CA -0.114 56.273 56.287 0.165 0.000 0.958 30 K CB 1.403 33.966 32.500 0.105 0.000 0.984 30 K HN 0.476 nan 8.250 nan 0.000 0.473 31 V N 4.854 124.863 119.914 0.159 0.000 2.407 31 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 31 V C -0.981 175.210 176.094 0.162 0.000 1.018 31 V CA -0.700 61.578 62.300 -0.036 0.000 0.842 31 V CB 0.373 32.098 31.823 -0.163 0.000 0.996 31 V HN 0.921 nan 8.190 nan 0.000 0.426 32 W N 4.140 125.318 121.300 -0.203 0.000 3.137 32 W HA 0.928 5.588 4.660 -0.000 0.000 0.324 32 W C -0.148 176.308 176.519 -0.105 0.000 1.253 32 W CA 0.022 57.290 57.345 -0.128 0.000 1.183 32 W CB 1.379 30.790 29.460 -0.080 0.000 1.424 32 W HN 0.952 nan 8.180 nan 0.000 0.566 33 G N 0.517 109.182 108.800 -0.224 0.000 2.404 33 G HA2 0.451 4.411 3.960 -0.000 0.000 0.253 33 G HA3 0.451 4.411 3.960 -0.000 0.000 0.253 33 G C -1.507 173.336 174.900 -0.094 0.000 1.253 33 G CA -0.172 44.752 45.100 -0.293 0.000 0.917 33 G HN 1.212 nan 8.290 nan 0.000 0.480 34 S N -0.920 114.721 115.700 -0.099 0.000 2.543 34 S HA 0.730 5.200 4.470 -0.000 0.000 0.271 34 S C -1.269 173.290 174.600 -0.067 0.000 1.148 34 S CA -0.655 57.506 58.200 -0.065 0.000 0.914 34 S CB 0.951 64.131 63.200 -0.033 0.000 1.096 34 S HN 0.773 nan 8.310 nan 0.000 0.471 35 I N 3.993 124.519 120.570 -0.074 0.000 2.608 35 I HA 0.560 4.730 4.170 -0.000 0.000 0.295 35 I C -0.460 175.616 176.117 -0.068 0.000 1.049 35 I CA -0.915 60.343 61.300 -0.069 0.000 1.063 35 I CB 2.334 40.282 38.000 -0.087 0.000 1.248 35 I HN 0.642 nan 8.210 nan 0.000 0.424 36 K N 2.165 122.530 120.400 -0.059 0.000 2.400 36 K HA 0.822 5.142 4.320 -0.000 0.000 0.246 36 K C 0.241 176.806 176.600 -0.060 0.000 0.995 36 K CA -0.789 55.466 56.287 -0.054 0.000 0.840 36 K CB 2.026 34.505 32.500 -0.036 0.000 1.293 36 K HN 0.802 nan 8.250 nan 0.000 0.445 37 G N 0.604 109.373 108.800 -0.052 0.000 2.165 37 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.226 37 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.226 37 G C -0.582 174.277 174.900 -0.068 0.000 1.035 37 G CA -0.062 45.009 45.100 -0.047 0.000 0.744 37 G HN 0.339 nan 8.290 nan 0.000 0.501 38 L N 0.764 121.934 121.223 -0.088 0.000 2.334 38 L HA 0.665 5.005 4.340 -0.000 0.000 0.272 38 L C 1.188 178.059 176.870 0.002 0.000 1.020 38 L CA -0.780 53.971 54.840 -0.148 0.000 0.812 38 L CB 1.683 43.552 42.059 -0.316 0.000 1.264 38 L HN 0.273 nan 8.230 nan 0.000 0.439 39 T N -1.155 113.477 114.554 0.130 0.000 2.901 39 T HA 0.099 4.449 4.350 -0.000 0.000 0.301 39 T C 0.007 174.849 174.700 0.237 0.000 1.012 39 T CA -0.665 61.547 62.100 0.187 0.000 1.135 39 T CB 0.723 69.709 68.868 0.196 0.000 0.936 39 T HN 0.614 nan 8.240 nan 0.000 0.539 40 E N 1.480 121.749 120.200 0.115 0.000 2.534 40 E HA 0.298 4.648 4.350 -0.000 0.000 0.264 40 E C 0.954 177.603 176.600 0.082 0.000 0.981 40 E CA 1.015 57.465 56.400 0.085 0.000 0.948 40 E CB -0.501 29.225 29.700 0.043 0.000 0.934 40 E HN 1.110 nan 8.360 nan 0.000 0.459 41 G N 2.213 111.056 108.800 0.071 0.000 2.384 41 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.204 41 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.204 41 G C -1.094 173.819 174.900 0.023 0.000 1.237 41 G CA -0.454 44.656 45.100 0.017 0.000 1.060 41 G HN 0.573 nan 8.290 nan 0.000 0.514 42 L N 1.550 122.723 121.223 -0.083 0.000 2.375 42 L HA 0.676 5.016 4.340 -0.000 0.000 0.271 42 L C 0.427 177.154 176.870 -0.238 0.000 1.107 42 L CA -0.375 54.424 54.840 -0.067 0.000 0.806 42 L CB 1.289 43.319 42.059 -0.047 0.000 1.146 42 L HN 0.618 nan 8.230 nan 0.000 0.447 43 H N 1.100 120.184 119.070 0.024 0.000 2.865 43 H HA 0.309 4.865 4.556 -0.000 0.000 0.362 43 H C -0.182 175.191 175.328 0.074 0.000 1.114 43 H CA -0.721 55.361 56.048 0.058 0.000 1.208 43 H CB 1.935 31.729 29.762 0.052 0.000 1.727 43 H HN 0.747 nan 8.280 nan 0.000 0.534 44 G N 1.128 110.052 108.800 0.206 0.000 2.544 44 G HA2 0.269 4.229 3.960 -0.000 0.000 0.242 44 G HA3 0.269 4.229 3.960 -0.000 0.000 0.242 44 G C -1.089 173.837 174.900 0.043 0.000 1.247 44 G CA 0.133 45.271 45.100 0.064 0.000 0.840 44 G HN 0.377 nan 8.290 nan 0.000 0.578 45 F N 1.620 121.205 119.950 -0.608 0.000 2.991 45 F HA 0.426 4.953 4.527 -0.000 0.000 0.355 45 F C -0.748 174.819 175.800 -0.389 0.000 1.262 45 F CA -0.820 56.972 58.000 -0.347 0.000 1.127 45 F CB 0.915 39.856 39.000 -0.098 0.000 1.447 45 F HN 0.654 nan 8.300 nan 0.000 0.584 46 H N 2.862 121.864 119.070 -0.113 0.000 2.961 46 H HA 0.671 5.227 4.556 0.000 0.000 0.371 46 H C -1.269 173.997 175.328 -0.103 0.000 1.190 46 H CA -1.426 54.545 56.048 -0.128 0.000 1.138 46 H CB 2.202 31.800 29.762 -0.273 0.000 1.816 46 H HN 0.209 nan 8.280 nan 0.000 0.551 47 V N 2.984 122.938 119.914 0.068 0.000 2.432 47 V HA 0.103 4.223 4.120 -0.000 0.000 0.271 47 V C 0.298 176.451 176.094 0.098 0.000 1.046 47 V CA -0.289 62.055 62.300 0.072 0.000 0.945 47 V CB 0.122 31.982 31.823 0.062 0.000 0.992 47 V HN 0.728 nan 8.190 nan 0.000 0.471 48 H N 2.517 121.542 119.070 -0.075 0.000 2.517 48 H HA 0.241 4.797 4.556 -0.000 0.000 0.346 48 H C 0.853 176.086 175.328 -0.158 0.000 1.222 48 H CA -0.513 55.487 56.048 -0.080 0.000 1.314 48 H CB 2.025 31.747 29.762 -0.068 0.000 1.609 48 H HN 0.706 nan 8.280 nan 0.000 0.571 49 E N 0.775 120.884 120.200 -0.151 0.000 2.077 49 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 49 E C -0.459 175.898 176.600 -0.406 0.000 0.989 49 E CA 1.104 57.252 56.400 -0.419 0.000 0.800 49 E CB 0.278 29.457 29.700 -0.868 0.000 0.746 49 E HN 0.208 nan 8.360 nan 0.000 0.452 50 F N -1.119 118.826 119.950 -0.008 0.000 2.492 50 F HA 0.433 4.960 4.527 -0.000 0.000 0.327 50 F C 0.980 176.745 175.800 -0.060 0.000 1.079 50 F CA -1.134 56.842 58.000 -0.040 0.000 0.967 50 F CB 1.654 40.648 39.000 -0.010 0.000 1.169 50 F HN -0.165 nan 8.300 nan 0.000 0.472 51 G N 0.935 109.821 108.800 0.144 0.000 3.530 51 G HA2 0.049 4.009 3.960 -0.000 0.000 0.269 51 G HA3 0.049 4.009 3.960 -0.000 0.000 0.269 51 G C -0.520 174.398 174.900 0.031 0.000 1.314 51 G CA -0.121 45.001 45.100 0.037 0.000 1.441 51 G HN 0.473 nan 8.290 nan 0.000 0.595 52 D N 0.160 120.601 120.400 0.068 0.000 2.233 52 D HA 0.215 4.855 4.640 -0.000 0.000 0.240 52 D C 0.092 176.402 176.300 0.015 0.000 1.074 52 D CA -0.332 53.684 54.000 0.027 0.000 0.838 52 D CB 0.903 41.724 40.800 0.035 0.000 1.124 52 D HN 0.145 nan 8.370 nan 0.000 0.475 53 N N 1.831 120.526 118.700 -0.008 0.000 2.299 53 N HA 0.015 4.755 4.740 -0.000 0.000 0.246 53 N C 0.828 176.328 175.510 -0.016 0.000 1.254 53 N CA -0.081 52.960 53.050 -0.015 0.000 0.879 53 N CB 0.908 39.380 38.487 -0.024 0.000 1.214 53 N HN 0.311 nan 8.380 nan 0.000 0.510 54 T N 0.915 115.460 114.554 -0.015 0.000 2.624 54 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 54 T C 1.167 175.859 174.700 -0.013 0.000 1.041 54 T CA 1.324 63.413 62.100 -0.017 0.000 1.159 54 T CB 0.003 68.858 68.868 -0.021 0.000 0.863 54 T HN 0.286 nan 8.240 nan 0.000 0.434 55 A N 0.903 123.719 122.820 -0.008 0.000 3.158 55 A HA 0.655 4.975 4.320 -0.000 0.000 0.319 55 A C 1.120 178.699 177.584 -0.009 0.000 1.204 55 A CA 0.066 52.099 52.037 -0.006 0.000 0.992 55 A CB -0.766 18.234 19.000 0.000 0.000 1.110 55 A HN 0.716 nan 8.150 nan 0.000 0.519 56 G N -0.050 108.740 108.800 -0.016 0.000 2.582 56 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.288 56 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.288 56 G C 1.142 176.022 174.900 -0.033 0.000 1.247 56 G CA 0.370 45.456 45.100 -0.025 0.000 0.972 56 G HN 0.979 nan 8.290 nan 0.000 0.557 57 c N 0.614 119.184 118.600 -0.050 0.000 2.495 57 c HA 0.166 4.735 4.570 -0.000 0.000 0.275 57 c C 3.125 177.176 174.090 -0.065 0.000 1.392 57 c CA 1.781 58.060 56.329 -0.083 0.000 1.766 57 c CB -1.463 40.970 42.510 -0.130 0.000 1.933 57 c HN 0.865 nan 8.230 nan 0.000 0.519 58 T N 0.762 115.302 114.554 -0.024 0.000 2.881 58 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 58 T C 1.804 176.533 174.700 0.048 0.000 1.068 58 T CA 1.716 63.825 62.100 0.015 0.000 1.131 58 T CB -0.362 68.521 68.868 0.025 0.000 0.871 58 T HN 0.576 nan 8.240 nan 0.000 0.479 59 S N 1.861 117.585 115.700 0.040 0.000 2.419 59 S HA 0.008 4.478 4.470 -0.000 0.000 0.233 59 S C 2.592 177.284 174.600 0.153 0.000 1.016 59 S CA 0.731 58.976 58.200 0.074 0.000 0.974 59 S CB -0.607 62.614 63.200 0.035 0.000 0.786 59 S HN 0.677 nan 8.310 nan 0.000 0.492 60 A N 1.308 124.190 122.820 0.102 0.000 2.024 60 A HA 0.324 4.644 4.320 -0.000 0.000 0.220 60 A C 1.571 179.275 177.584 0.200 0.000 1.164 60 A CA 1.402 53.514 52.037 0.126 0.000 0.643 60 A CB -1.243 17.729 19.000 -0.047 0.000 0.806 60 A HN 1.007 nan 8.150 nan 0.000 0.451 61 G N -1.474 107.452 108.800 0.211 0.000 2.584 61 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.229 61 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.229 61 G C -2.534 172.487 174.900 0.202 0.000 1.320 61 G CA -0.181 45.030 45.100 0.185 0.000 0.891 61 G HN 0.612 nan 8.290 nan 0.000 0.573 62 P HA 0.257 nan 4.420 nan 0.000 0.279 62 P C -0.016 177.245 177.300 -0.065 0.000 1.282 62 P CA -0.417 62.716 63.100 0.054 0.000 0.788 62 P CB 0.272 31.943 31.700 -0.048 0.000 1.139 63 H N -0.879 117.958 119.070 -0.387 0.000 2.948 63 H HA -0.032 4.524 4.556 0.000 0.000 0.351 63 H C -0.014 175.157 175.328 -0.263 0.000 1.079 63 H CA -0.253 55.530 56.048 -0.443 0.000 1.407 63 H CB 0.039 29.661 29.762 -0.234 0.000 1.373 63 H HN 0.297 nan 8.280 nan 0.000 0.605 64 F N 3.757 123.576 119.950 -0.218 0.000 2.538 64 F HA -0.024 4.503 4.527 0.000 0.000 0.382 64 F C 0.157 175.832 175.800 -0.207 0.000 1.069 64 F CA -0.467 57.411 58.000 -0.204 0.000 1.138 64 F CB -0.357 38.560 39.000 -0.137 0.000 1.068 64 F HN 0.431 nan 8.300 nan 0.000 0.556 65 N N 8.200 126.626 118.700 -0.456 0.000 2.725 65 N HA 0.327 5.067 4.740 -0.000 0.000 0.248 65 N C -2.189 173.045 175.510 -0.459 0.000 1.402 65 N CA -1.568 51.155 53.050 -0.544 0.000 0.766 65 N CB 0.862 38.938 38.487 -0.685 0.000 1.223 65 N HN 0.248 nan 8.380 nan 0.000 0.515 66 P HA 0.054 nan 4.420 nan 0.000 0.224 66 P C 0.707 177.875 177.300 -0.219 0.000 1.157 66 P CA 0.558 63.438 63.100 -0.366 0.000 0.799 66 P CB 0.570 32.000 31.700 -0.450 0.000 0.809 67 L N -0.913 120.172 121.223 -0.230 0.000 2.611 67 L HA 0.219 4.559 4.340 -0.000 0.000 0.229 67 L C 0.647 177.463 176.870 -0.089 0.000 1.137 67 L CA -0.031 54.738 54.840 -0.118 0.000 0.901 67 L CB -0.783 41.220 42.059 -0.093 0.000 1.098 67 L HN -0.214 nan 8.230 nan 0.000 0.456 68 S N 0.424 116.055 115.700 -0.116 0.000 3.581 68 S HA -0.145 4.325 4.470 -0.000 0.000 0.354 68 S C 0.686 175.267 174.600 -0.032 0.000 1.059 68 S CA 0.491 58.641 58.200 -0.082 0.000 1.060 68 S CB -1.032 62.135 63.200 -0.055 0.000 0.908 68 S HN 0.400 nan 8.310 nan 0.000 0.475 69 R N 1.300 121.802 120.500 0.003 0.000 2.541 69 R HA 0.410 4.750 4.340 -0.000 0.000 0.263 69 R C 0.721 177.108 176.300 0.144 0.000 1.112 69 R CA -0.456 55.676 56.100 0.054 0.000 1.170 69 R CB 0.305 30.630 30.300 0.041 0.000 1.167 69 R HN 0.246 nan 8.270 nan 0.000 0.582 70 K N 1.028 121.457 120.400 0.047 0.000 2.118 70 K HA 0.118 4.438 4.320 -0.000 0.000 0.264 70 K C 0.144 176.582 176.600 -0.270 0.000 1.000 70 K CA -0.596 55.690 56.287 -0.002 0.000 0.929 70 K CB 0.540 33.017 32.500 -0.038 0.000 1.021 70 K HN 0.512 nan 8.250 nan 0.000 0.463 71 H N -0.437 118.277 119.070 -0.595 0.000 2.871 71 H HA 0.263 4.819 4.556 -0.000 0.000 0.355 71 H C 0.111 175.173 175.328 -0.444 0.000 1.092 71 H CA 1.257 56.738 56.048 -0.945 0.000 1.420 71 H CB 0.591 29.929 29.762 -0.707 0.000 1.400 71 H HN 0.739 nan 8.280 nan 0.000 0.604 72 G N 1.558 109.731 108.800 -1.045 0.000 2.749 72 G HA2 0.489 4.449 3.960 -0.000 0.000 0.300 72 G HA3 0.489 4.449 3.960 -0.000 0.000 0.300 72 G C -0.411 174.146 174.900 -0.572 0.000 1.352 72 G CA -0.539 44.186 45.100 -0.624 0.000 0.789 72 G HN 0.893 nan 8.290 nan 0.000 0.509 73 G N -0.745 107.901 108.800 -0.256 0.000 2.562 73 G HA2 0.544 4.504 3.960 -0.000 0.000 0.275 73 G HA3 0.544 4.504 3.960 -0.000 0.000 0.275 73 G C -0.967 173.889 174.900 -0.074 0.000 1.196 73 G CA -0.746 44.284 45.100 -0.116 0.000 0.908 73 G HN 0.371 nan 8.290 nan 0.000 0.524 74 P HA -0.004 nan 4.420 nan 0.000 0.220 74 P C 1.113 178.421 177.300 0.014 0.000 1.152 74 P CA 1.130 64.246 63.100 0.027 0.000 0.812 74 P CB 0.378 32.123 31.700 0.075 0.000 0.792 75 K N -0.802 119.602 120.400 0.008 0.000 2.400 75 K HA 0.065 4.385 4.320 -0.000 0.000 0.194 75 K C 0.546 177.139 176.600 -0.011 0.000 1.033 75 K CA -0.021 56.269 56.287 0.005 0.000 1.021 75 K CB -0.111 32.395 32.500 0.009 0.000 0.808 75 K HN 0.181 nan 8.250 nan 0.000 0.505 76 D N 1.493 121.874 120.400 -0.031 0.000 2.378 76 D HA -0.068 4.572 4.640 -0.000 0.000 0.238 76 D C 0.937 177.213 176.300 -0.040 0.000 1.180 76 D CA 0.468 54.441 54.000 -0.046 0.000 0.895 76 D CB 1.095 41.847 40.800 -0.081 0.000 1.192 76 D HN 0.091 nan 8.370 nan 0.000 0.438 77 E N 0.549 120.727 120.200 -0.038 0.000 2.057 77 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 77 E C -0.023 176.553 176.600 -0.040 0.000 0.969 77 E CA 0.155 56.538 56.400 -0.028 0.000 0.812 77 E CB 0.233 29.921 29.700 -0.019 0.000 0.777 77 E HN 0.302 nan 8.360 nan 0.000 0.455 78 E N 1.523 121.691 120.200 -0.053 0.000 2.081 78 E HA 0.011 4.361 4.350 -0.000 0.000 0.270 78 E C -0.738 175.791 176.600 -0.119 0.000 1.180 78 E CA 0.064 56.424 56.400 -0.067 0.000 0.926 78 E CB -0.058 29.605 29.700 -0.061 0.000 1.035 78 E HN 0.173 nan 8.360 nan 0.000 0.418 79 R N 2.245 122.677 120.500 -0.113 0.000 2.734 79 R HA 0.413 4.753 4.340 -0.000 0.000 0.271 79 R C -0.898 175.360 176.300 -0.070 0.000 1.021 79 R CA -0.921 55.072 56.100 -0.180 0.000 0.893 79 R CB 0.692 30.904 30.300 -0.146 0.000 1.244 79 R HN 0.402 nan 8.270 nan 0.000 0.464 80 H N 0.190 119.190 119.070 -0.117 0.000 2.652 80 H HA 0.084 4.640 4.556 -0.000 0.000 0.349 80 H C 1.138 176.393 175.328 -0.121 0.000 1.099 80 H CA -0.670 55.311 56.048 -0.113 0.000 1.417 80 H CB 1.755 31.503 29.762 -0.024 0.000 1.457 80 H HN 0.304 nan 8.280 nan 0.000 0.568 81 V N 2.900 122.746 119.914 -0.114 0.000 2.370 81 V HA -0.252 3.868 4.120 -0.000 0.000 0.252 81 V C 2.229 178.345 176.094 0.037 0.000 1.068 81 V CA 2.297 64.495 62.300 -0.170 0.000 1.061 81 V CB -0.650 30.848 31.823 -0.541 0.000 0.656 81 V HN 1.066 nan 8.190 nan 0.000 0.455 82 G N -0.776 108.091 108.800 0.111 0.000 3.026 82 G HA2 -0.028 3.931 3.960 -0.000 0.000 0.208 82 G HA3 -0.028 3.931 3.960 -0.000 0.000 0.208 82 G C 0.100 175.120 174.900 0.200 0.000 1.169 82 G CA -0.130 45.088 45.100 0.198 0.000 0.788 82 G HN 0.457 nan 8.290 nan 0.000 0.533 83 D N 0.994 121.515 120.400 0.203 0.000 2.422 83 D HA 0.206 4.846 4.640 -0.000 0.000 0.227 83 D C 1.026 177.463 176.300 0.228 0.000 1.190 83 D CA -0.104 54.050 54.000 0.256 0.000 0.905 83 D CB 1.376 42.196 40.800 0.035 0.000 1.034 83 D HN 0.114 nan 8.370 nan 0.000 0.507 84 L N 1.465 122.868 121.223 0.300 0.000 2.685 84 L HA 0.199 4.539 4.340 -0.000 0.000 0.233 84 L C 1.671 178.704 176.870 0.272 0.000 1.173 84 L CA -0.291 54.706 54.840 0.262 0.000 0.961 84 L CB -0.384 41.848 42.059 0.289 0.000 1.217 84 L HN 0.510 nan 8.230 nan 0.000 0.478 85 G N 1.213 110.176 108.800 0.271 0.000 2.591 85 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.298 85 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.298 85 G C 0.061 175.085 174.900 0.206 0.000 1.195 85 G CA -0.008 45.223 45.100 0.218 0.000 0.989 85 G HN 0.384 nan 8.290 nan 0.000 0.551 86 N N -0.207 118.574 118.700 0.136 0.000 2.402 86 N HA 0.651 5.391 4.740 -0.000 0.000 0.294 86 N C -0.172 175.337 175.510 -0.001 0.000 1.203 86 N CA 0.265 53.368 53.050 0.089 0.000 0.838 86 N CB 2.325 40.850 38.487 0.064 0.000 1.306 86 N HN 1.294 nan 8.380 nan 0.000 0.510 87 V N -2.100 117.779 119.914 -0.057 0.000 3.001 87 V HA 0.729 4.849 4.120 -0.000 0.000 0.314 87 V C -0.320 175.755 176.094 -0.031 0.000 1.099 87 V CA -0.466 61.742 62.300 -0.154 0.000 0.989 87 V CB 1.738 33.314 31.823 -0.411 0.000 1.040 87 V HN 0.557 nan 8.190 nan 0.000 0.434 88 T N 2.911 117.442 114.554 -0.039 0.000 2.792 88 T HA 0.790 5.140 4.350 -0.000 0.000 0.280 88 T C -0.052 174.657 174.700 0.015 0.000 0.990 88 T CA 0.125 62.232 62.100 0.011 0.000 0.960 88 T CB 1.300 70.166 68.868 -0.003 0.000 0.939 88 T HN 1.377 nan 8.240 nan 0.000 0.439 89 A N 3.275 126.136 122.820 0.068 0.000 2.290 89 A HA 0.576 4.896 4.320 -0.000 0.000 0.310 89 A C 0.293 177.896 177.584 0.031 0.000 1.202 89 A CA -0.665 51.399 52.037 0.045 0.000 0.837 89 A CB 0.166 19.219 19.000 0.088 0.000 1.139 89 A HN 0.784 nan 8.150 nan 0.000 0.509 90 D N 1.118 121.525 120.400 0.011 0.000 2.404 90 D HA -0.093 4.547 4.640 -0.000 0.000 0.229 90 D C 1.342 177.652 176.300 0.016 0.000 1.292 90 D CA 0.392 54.397 54.000 0.009 0.000 0.887 90 D CB 0.615 41.416 40.800 0.001 0.000 1.246 90 D HN 0.499 nan 8.370 nan 0.000 0.524 91 K N 0.505 120.912 120.400 0.011 0.000 2.044 91 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 91 K C 1.075 177.682 176.600 0.011 0.000 1.049 91 K CA 1.536 57.830 56.287 0.012 0.000 0.927 91 K CB -0.303 32.201 32.500 0.007 0.000 0.713 91 K HN 0.400 nan 8.250 nan 0.000 0.443 92 D N -0.921 119.483 120.400 0.006 0.000 2.378 92 D HA 0.022 4.662 4.640 -0.000 0.000 0.227 92 D C 0.984 177.283 176.300 -0.000 0.000 1.012 92 D CA 0.896 54.898 54.000 0.002 0.000 0.905 92 D CB 0.008 40.808 40.800 -0.001 0.000 0.895 92 D HN 0.457 nan 8.370 nan 0.000 0.532 93 G N -0.172 108.630 108.800 0.003 0.000 2.148 93 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 93 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 93 G C 0.304 175.188 174.900 -0.027 0.000 0.981 93 G CA 0.292 45.389 45.100 -0.005 0.000 0.670 93 G HN 0.323 nan 8.290 nan 0.000 0.528 94 V N 0.868 120.769 119.914 -0.022 0.000 2.432 94 V HA 0.687 4.807 4.120 -0.000 0.000 0.275 94 V C 0.726 176.799 176.094 -0.035 0.000 1.043 94 V CA 0.012 62.293 62.300 -0.031 0.000 0.925 94 V CB 1.451 33.261 31.823 -0.021 0.000 0.985 94 V HN 1.083 nan 8.190 nan 0.000 0.466 95 A N 3.788 126.574 122.820 -0.057 0.000 2.271 95 A HA 0.563 4.883 4.320 -0.000 0.000 0.317 95 A C -0.345 177.196 177.584 -0.072 0.000 1.245 95 A CA -0.606 51.390 52.037 -0.067 0.000 0.857 95 A CB 0.373 19.311 19.000 -0.102 0.000 1.175 95 A HN 0.752 nan 8.150 nan 0.000 0.512 96 D N 2.897 123.267 120.400 -0.050 0.000 2.468 96 D HA 0.278 4.918 4.640 -0.000 0.000 0.218 96 D C -0.020 176.255 176.300 -0.042 0.000 1.155 96 D CA 0.266 54.248 54.000 -0.029 0.000 0.924 96 D CB 1.206 42.005 40.800 -0.002 0.000 1.029 96 D HN 0.215 nan 8.370 nan 0.000 0.515 97 V N 1.755 121.625 119.914 -0.073 0.000 2.715 97 V HA 0.289 4.409 4.120 -0.000 0.000 0.299 97 V C 0.631 176.734 176.094 0.016 0.000 1.054 97 V CA 0.299 62.532 62.300 -0.111 0.000 1.077 97 V CB 1.456 33.146 31.823 -0.221 0.000 0.972 97 V HN 0.483 nan 8.190 nan 0.000 0.484 98 S N 5.337 121.042 115.700 0.008 0.000 2.584 98 S HA 0.649 5.118 4.470 -0.000 0.000 0.282 98 S C -1.336 173.289 174.600 0.041 0.000 1.138 98 S CA -0.526 57.717 58.200 0.072 0.000 0.987 98 S CB 0.387 63.619 63.200 0.053 0.000 1.137 98 S HN 0.540 nan 8.310 nan 0.000 0.457 99 I N 3.232 123.843 120.570 0.068 0.000 2.692 99 I HA 0.425 4.595 4.170 -0.000 0.000 0.293 99 I C -0.519 175.645 176.117 0.078 0.000 1.200 99 I CA -0.660 60.681 61.300 0.068 0.000 1.036 99 I CB 2.411 40.470 38.000 0.098 0.000 1.258 99 I HN 0.537 nan 8.210 nan 0.000 0.421 100 E N 3.254 123.494 120.200 0.066 0.000 2.202 100 E HA 0.524 4.874 4.350 -0.000 0.000 0.272 100 E C -1.552 175.100 176.600 0.087 0.000 0.951 100 E CA -0.583 55.861 56.400 0.073 0.000 0.813 100 E CB 2.798 32.528 29.700 0.049 0.000 1.151 100 E HN 0.531 nan 8.360 nan 0.000 0.398 101 D N -0.571 119.890 120.400 0.103 0.000 2.803 101 D HA 0.148 4.788 4.640 -0.000 0.000 0.218 101 D C -0.783 175.585 176.300 0.113 0.000 1.245 101 D CA -0.332 53.733 54.000 0.109 0.000 0.821 101 D CB 1.302 42.183 40.800 0.135 0.000 1.626 101 D HN 0.242 nan 8.370 nan 0.000 0.487 102 S N 0.963 116.723 115.700 0.100 0.000 2.730 102 S HA 0.156 4.626 4.470 -0.000 0.000 0.244 102 S C 1.094 175.764 174.600 0.117 0.000 1.022 102 S CA -0.316 57.944 58.200 0.099 0.000 1.014 102 S CB 0.603 63.846 63.200 0.072 0.000 0.963 102 S HN 0.290 nan 8.310 nan 0.000 0.540 103 V N 2.762 122.755 119.914 0.132 0.000 2.446 103 V HA 0.144 4.264 4.120 -0.000 0.000 0.244 103 V C 1.358 177.600 176.094 0.247 0.000 1.039 103 V CA 0.967 63.370 62.300 0.172 0.000 1.045 103 V CB -0.364 31.525 31.823 0.111 0.000 0.681 103 V HN 0.718 nan 8.190 nan 0.000 0.459 104 I N -1.675 119.017 120.570 0.203 0.000 2.945 104 I HA 0.516 4.686 4.170 -0.000 0.000 0.292 104 I C 0.031 176.279 176.117 0.219 0.000 1.093 104 I CA 0.363 61.803 61.300 0.233 0.000 1.336 104 I CB 1.171 39.307 38.000 0.227 0.000 1.435 104 I HN 0.110 nan 8.210 nan 0.000 0.593 105 S N 2.491 118.318 115.700 0.212 0.000 2.550 105 S HA 0.515 4.985 4.470 -0.000 0.000 0.270 105 S C 0.157 174.824 174.600 0.111 0.000 1.145 105 S CA -0.856 57.437 58.200 0.154 0.000 0.852 105 S CB 1.768 65.050 63.200 0.137 0.000 1.119 105 S HN 0.710 nan 8.310 nan 0.000 0.465 106 L N 2.006 123.277 121.223 0.080 0.000 2.529 106 L HA 0.249 4.589 4.340 -0.000 0.000 0.223 106 L C 0.806 177.692 176.870 0.027 0.000 1.113 106 L CA 0.170 55.029 54.840 0.031 0.000 0.861 106 L CB -0.118 41.962 42.059 0.035 0.000 1.012 106 L HN 0.665 nan 8.230 nan 0.000 0.461 107 S N -1.425 114.301 115.700 0.044 0.000 2.810 107 S HA 0.844 5.314 4.470 -0.000 0.000 0.315 107 S C 0.223 174.852 174.600 0.048 0.000 1.138 107 S CA -0.137 58.085 58.200 0.036 0.000 0.889 107 S CB 2.185 65.402 63.200 0.028 0.000 1.236 107 S HN 0.272 nan 8.310 nan 0.000 0.548 108 G N 1.117 109.939 108.800 0.037 0.000 2.698 108 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.233 108 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.233 108 G C -0.375 174.573 174.900 0.079 0.000 1.352 108 G CA 0.360 45.480 45.100 0.032 0.000 0.879 108 G HN 1.233 nan 8.290 nan 0.000 0.567 109 D N -2.015 118.441 120.400 0.094 0.000 2.340 109 D HA 0.181 4.821 4.640 -0.000 0.000 0.217 109 D C 1.159 177.683 176.300 0.374 0.000 1.081 109 D CA 0.711 54.821 54.000 0.185 0.000 0.842 109 D CB -0.116 40.771 40.800 0.144 0.000 0.934 109 D HN 0.720 nan 8.370 nan 0.000 0.511 110 H N -0.512 118.638 119.070 0.134 0.000 2.517 110 H HA 0.180 4.736 4.556 -0.000 0.000 0.282 110 H C 0.285 175.761 175.328 0.247 0.000 1.023 110 H CA -0.762 55.412 56.048 0.211 0.000 1.169 110 H CB 0.261 30.095 29.762 0.121 0.000 1.454 110 H HN 0.215 nan 8.280 nan 0.000 0.556 111 C N 2.678 122.131 119.300 0.254 0.000 2.590 111 C HA -0.007 4.453 4.460 -0.000 0.000 0.411 111 C C 2.001 176.993 174.990 0.003 0.000 1.420 111 C CA -0.140 58.941 59.018 0.105 0.000 1.643 111 C CB -1.530 26.242 27.740 0.054 0.000 2.528 111 C HN 0.674 nan 8.230 nan 0.000 0.606 112 I N 4.479 125.007 120.570 -0.070 0.000 3.956 112 I HA 0.384 4.554 4.170 -0.000 0.000 0.333 112 I C 0.463 176.418 176.117 -0.270 0.000 1.302 112 I CA -0.201 60.957 61.300 -0.237 0.000 1.122 112 I CB -0.315 37.594 38.000 -0.152 0.000 1.013 112 I HN 0.495 nan 8.210 nan 0.000 0.405 113 I N 3.642 124.090 120.570 -0.203 0.000 2.598 113 I HA 0.206 4.376 4.170 -0.000 0.000 0.284 113 I C 1.368 177.386 176.117 -0.165 0.000 1.140 113 I CA 1.274 62.459 61.300 -0.192 0.000 1.420 113 I CB 0.596 38.516 38.000 -0.133 0.000 1.387 113 I HN 0.571 nan 8.210 nan 0.000 0.553 114 G N 5.158 113.862 108.800 -0.159 0.000 2.159 114 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.227 114 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.227 114 G C 0.170 174.997 174.900 -0.121 0.000 0.986 114 G CA -0.551 44.479 45.100 -0.116 0.000 0.651 114 G HN 0.584 nan 8.290 nan 0.000 0.523 115 R N -0.040 120.353 120.500 -0.178 0.000 2.832 115 R HA 0.634 4.974 4.340 -0.000 0.000 0.271 115 R C -0.396 175.826 176.300 -0.130 0.000 0.996 115 R CA -0.560 55.431 56.100 -0.180 0.000 0.977 115 R CB 1.169 31.255 30.300 -0.356 0.000 1.168 115 R HN 0.114 nan 8.270 nan 0.000 0.482 116 T N 2.346 116.854 114.554 -0.077 0.000 2.869 116 T HA 0.193 4.543 4.350 -0.000 0.000 0.295 116 T C -0.281 174.382 174.700 -0.061 0.000 0.987 116 T CA -0.392 61.667 62.100 -0.067 0.000 1.109 116 T CB 0.613 69.442 68.868 -0.066 0.000 0.932 116 T HN 0.164 nan 8.240 nan 0.000 0.518 117 L N 4.883 126.063 121.223 -0.072 0.000 2.325 117 L HA 0.704 5.044 4.340 -0.000 0.000 0.279 117 L C -0.950 175.852 176.870 -0.113 0.000 1.054 117 L CA -0.221 54.568 54.840 -0.085 0.000 0.804 117 L CB 1.114 43.145 42.059 -0.047 0.000 1.200 117 L HN 0.440 nan 8.230 nan 0.000 0.436 118 V N 5.127 124.964 119.914 -0.128 0.000 2.760 118 V HA 0.533 4.653 4.120 -0.000 0.000 0.309 118 V C -0.791 175.293 176.094 -0.016 0.000 1.077 118 V CA -0.770 61.443 62.300 -0.145 0.000 0.910 118 V CB 1.983 33.602 31.823 -0.340 0.000 1.008 118 V HN 0.610 nan 8.190 nan 0.000 0.424 119 V N 4.177 124.099 119.914 0.013 0.000 2.581 119 V HA 0.654 4.774 4.120 -0.000 0.000 0.303 119 V C -0.645 175.470 176.094 0.036 0.000 1.041 119 V CA -0.136 62.265 62.300 0.167 0.000 0.907 119 V CB 1.729 33.656 31.823 0.173 0.000 0.994 119 V HN 0.942 nan 8.190 nan 0.000 0.442 120 H N 2.939 122.093 119.070 0.139 0.000 2.737 120 H HA 0.350 4.906 4.556 -0.000 0.000 0.358 120 H C 0.456 175.940 175.328 0.260 0.000 1.187 120 H CA -0.107 56.042 56.048 0.169 0.000 1.221 120 H CB 2.284 32.163 29.762 0.194 0.000 1.799 120 H HN 0.847 nan 8.280 nan 0.000 0.568 121 E N 1.025 121.425 120.200 0.333 0.000 2.031 121 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 121 E C -0.224 176.522 176.600 0.243 0.000 0.994 121 E CA 1.367 57.930 56.400 0.273 0.000 0.800 121 E CB 0.361 30.163 29.700 0.171 0.000 0.752 121 E HN 0.427 nan 8.360 nan 0.000 0.447 122 K N -0.773 119.714 120.400 0.145 0.000 2.307 122 K HA 0.588 4.908 4.320 -0.000 0.000 0.239 122 K C -0.701 175.873 176.600 -0.043 0.000 1.083 122 K CA -0.626 55.643 56.287 -0.030 0.000 0.913 122 K CB 0.950 33.453 32.500 0.006 0.000 1.322 122 K HN 0.018 nan 8.250 nan 0.000 0.514 123 A N 1.328 124.102 122.820 -0.076 0.000 2.425 123 A HA 0.044 4.364 4.320 -0.000 0.000 0.249 123 A C -0.367 177.243 177.584 0.042 0.000 1.084 123 A CA -0.068 51.956 52.037 -0.022 0.000 0.781 123 A CB -0.024 18.956 19.000 -0.032 0.000 1.019 123 A HN 0.643 nan 8.150 nan 0.000 0.490 124 D N 1.144 121.600 120.400 0.092 0.000 2.390 124 D HA 0.127 4.767 4.640 -0.000 0.000 0.249 124 D C 0.295 176.667 176.300 0.120 0.000 1.144 124 D CA 0.021 54.117 54.000 0.160 0.000 0.880 124 D CB 0.940 41.923 40.800 0.307 0.000 1.182 124 D HN 0.532 nan 8.370 nan 0.000 0.451 125 D N 3.769 124.233 120.400 0.106 0.000 2.342 125 D HA -0.016 4.624 4.640 -0.000 0.000 0.221 125 D C 1.084 177.426 176.300 0.070 0.000 1.101 125 D CA -0.202 53.838 54.000 0.066 0.000 0.837 125 D CB -0.545 40.277 40.800 0.037 0.000 0.938 125 D HN 0.536 nan 8.370 nan 0.000 0.508 126 L N -0.978 120.313 121.223 0.113 0.000 4.232 126 L HA -0.258 4.082 4.340 -0.000 0.000 0.415 126 L C 1.396 178.246 176.870 -0.033 0.000 1.168 126 L CA 0.337 55.187 54.840 0.016 0.000 0.966 126 L CB -2.187 39.870 42.059 -0.003 0.000 2.052 126 L HN 0.465 nan 8.230 nan 0.000 0.887 127 G N -0.490 108.350 108.800 0.066 0.000 2.199 127 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 127 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 127 G C 0.608 175.511 174.900 0.003 0.000 0.982 127 G CA 0.513 45.634 45.100 0.034 0.000 0.632 127 G HN 0.509 nan 8.290 nan 0.000 0.529 128 K N 0.738 121.140 120.400 0.004 0.000 2.570 128 K HA 0.395 4.715 4.320 -0.000 0.000 0.210 128 K C 1.877 178.478 176.600 0.000 0.000 1.048 128 K CA 0.302 56.586 56.287 -0.004 0.000 1.167 128 K CB 0.789 33.285 32.500 -0.007 0.000 0.892 128 K HN 0.286 nan 8.250 nan 0.000 0.480 129 G N 0.784 109.586 108.800 0.003 0.000 2.880 129 G HA2 0.042 4.002 3.960 -0.000 0.000 0.209 129 G HA3 0.042 4.002 3.960 -0.000 0.000 0.209 129 G C 1.038 175.936 174.900 -0.004 0.000 1.157 129 G CA 0.244 45.344 45.100 0.001 0.000 0.779 129 G HN 0.407 nan 8.290 nan 0.000 0.539 130 G N 0.452 109.248 108.800 -0.006 0.000 2.233 130 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.270 130 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.270 130 G C 0.280 175.175 174.900 -0.008 0.000 1.011 130 G CA 0.630 45.726 45.100 -0.008 0.000 0.762 130 G HN 0.967 nan 8.290 nan 0.000 0.511 131 N N -0.859 117.834 118.700 -0.010 0.000 2.453 131 N HA 0.465 5.205 4.740 -0.000 0.000 0.290 131 N C 0.946 176.446 175.510 -0.017 0.000 1.250 131 N CA -0.140 52.903 53.050 -0.011 0.000 0.815 131 N CB 1.201 39.683 38.487 -0.009 0.000 1.381 131 N HN 0.154 nan 8.380 nan 0.000 0.510 132 E N 0.623 120.813 120.200 -0.016 0.000 2.038 132 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 132 E C 1.241 177.822 176.600 -0.031 0.000 1.000 132 E CA 1.877 58.265 56.400 -0.019 0.000 0.803 132 E CB -0.197 29.494 29.700 -0.014 0.000 0.750 132 E HN 0.707 nan 8.360 nan 0.000 0.448 133 E N 0.126 120.306 120.200 -0.033 0.000 2.209 133 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 133 E C 1.949 178.497 176.600 -0.086 0.000 0.993 133 E CA 1.283 57.651 56.400 -0.053 0.000 0.819 133 E CB -0.610 29.069 29.700 -0.035 0.000 0.745 133 E HN 0.262 nan 8.360 nan 0.000 0.477 134 S N -1.067 114.598 115.700 -0.059 0.000 2.402 134 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 134 S C 1.628 176.198 174.600 -0.050 0.000 1.021 134 S CA 1.635 59.803 58.200 -0.054 0.000 0.974 134 S CB -0.511 62.680 63.200 -0.014 0.000 0.800 134 S HN 0.519 nan 8.310 nan 0.000 0.484 135 T N -1.026 113.499 114.554 -0.048 0.000 3.252 135 T HA 0.310 4.660 4.350 -0.000 0.000 0.250 135 T C 1.004 175.664 174.700 -0.066 0.000 1.123 135 T CA 0.006 62.085 62.100 -0.035 0.000 1.006 135 T CB 0.034 68.884 68.868 -0.029 0.000 0.992 135 T HN 0.444 nan 8.240 nan 0.000 0.547 136 K N 1.056 121.352 120.400 -0.174 0.000 2.431 136 K HA 0.123 4.443 4.320 -0.000 0.000 0.213 136 K C 2.051 178.247 176.600 -0.673 0.000 1.258 136 K CA 0.724 56.868 56.287 -0.238 0.000 0.845 136 K CB 0.162 32.574 32.500 -0.147 0.000 1.498 136 K HN 0.308 nan 8.250 nan 0.000 0.451 137 T N -1.955 112.223 114.554 -0.627 0.000 3.054 137 T HA 0.230 4.580 4.350 -0.000 0.000 0.255 137 T C 1.283 175.510 174.700 -0.788 0.000 1.035 137 T CA 0.358 62.013 62.100 -0.741 0.000 0.941 137 T CB 0.738 69.480 68.868 -0.211 0.000 1.026 137 T HN 0.397 nan 8.240 nan 0.000 0.533 138 G N 2.522 110.881 108.800 -0.735 0.000 2.203 138 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.263 138 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.263 138 G C 0.431 175.281 174.900 -0.084 0.000 1.012 138 G CA 0.190 45.150 45.100 -0.232 0.000 0.749 138 G HN 0.619 nan 8.290 nan 0.000 0.512 139 N N -2.518 116.122 118.700 -0.101 0.000 2.714 139 N HA -0.257 4.483 4.740 -0.000 0.000 0.250 139 N C 1.540 177.055 175.510 0.008 0.000 1.117 139 N CA 1.885 54.917 53.050 -0.029 0.000 0.719 139 N CB -1.361 37.121 38.487 -0.010 0.000 1.081 139 N HN 1.531 nan 8.380 nan 0.000 0.557 140 A N -0.468 122.349 122.820 -0.006 0.000 2.066 140 A HA 0.433 4.753 4.320 -0.000 0.000 0.218 140 A C 1.549 179.230 177.584 0.161 0.000 1.157 140 A CA 1.938 53.993 52.037 0.030 0.000 0.670 140 A CB -0.238 18.670 19.000 -0.154 0.000 0.804 140 A HN 1.379 nan 8.150 nan 0.000 0.453 141 G N -1.062 107.850 108.800 0.186 0.000 2.627 141 G HA2 0.061 4.021 3.960 -0.000 0.000 0.214 141 G HA3 0.061 4.021 3.960 -0.000 0.000 0.214 141 G C 0.245 175.334 174.900 0.315 0.000 1.331 141 G CA 0.102 45.327 45.100 0.207 0.000 0.891 141 G HN 1.591 nan 8.290 nan 0.000 0.539 142 S N -0.615 115.200 115.700 0.192 0.000 2.612 142 S HA 0.527 4.997 4.470 -0.000 0.000 0.253 142 S C 0.494 175.121 174.600 0.046 0.000 1.346 142 S CA 0.420 58.694 58.200 0.122 0.000 0.976 142 S CB 0.748 63.988 63.200 0.068 0.000 0.949 142 S HN 0.839 nan 8.310 nan 0.000 0.584 143 R N 0.894 121.349 120.500 -0.074 0.000 2.346 143 R HA 0.348 4.688 4.340 -0.000 0.000 0.309 143 R C 0.582 176.792 176.300 -0.150 0.000 1.119 143 R CA -0.269 55.678 56.100 -0.255 0.000 1.112 143 R CB 0.169 30.310 30.300 -0.265 0.000 1.132 143 R HN 0.591 nan 8.270 nan 0.000 0.538 144 L N 1.108 122.264 121.223 -0.111 0.000 2.046 144 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 144 L C 0.929 177.757 176.870 -0.070 0.000 1.077 144 L CA 1.250 56.056 54.840 -0.057 0.000 0.747 144 L CB -0.033 42.009 42.059 -0.029 0.000 0.896 144 L HN 0.580 nan 8.230 nan 0.000 0.432 145 A N -1.881 120.885 122.820 -0.089 0.000 2.606 145 A HA 0.606 4.925 4.320 -0.000 0.000 0.293 145 A C -1.218 176.312 177.584 -0.089 0.000 1.082 145 A CA -0.334 51.660 52.037 -0.073 0.000 0.685 145 A CB 1.419 20.390 19.000 -0.050 0.000 1.284 145 A HN 0.286 nan 8.150 nan 0.000 0.408 146 c N -1.147 117.407 118.600 -0.076 0.000 3.275 146 c HA 1.026 5.596 4.570 -0.000 0.000 0.340 146 c C -0.050 174.005 174.090 -0.058 0.000 1.366 146 c CA 0.037 56.315 56.329 -0.085 0.000 1.227 146 c CB 1.159 43.585 42.510 -0.140 0.000 1.512 146 c HN 2.593 nan 8.230 nan 0.000 0.461 147 G N 0.158 108.926 108.800 -0.054 0.000 2.632 147 G HA2 0.614 4.574 3.960 -0.000 0.000 0.292 147 G HA3 0.614 4.574 3.960 -0.000 0.000 0.292 147 G C -1.450 173.421 174.900 -0.048 0.000 1.465 147 G CA -0.395 44.680 45.100 -0.043 0.000 0.824 147 G HN 1.387 nan 8.290 nan 0.000 0.509 148 V N 0.954 120.839 119.914 -0.049 0.000 2.811 148 V HA 0.251 4.371 4.120 -0.000 0.000 0.302 148 V C 0.578 176.625 176.094 -0.078 0.000 1.063 148 V CA -0.014 62.249 62.300 -0.063 0.000 1.088 148 V CB 1.272 33.062 31.823 -0.055 0.000 0.982 148 V HN 0.534 nan 8.190 nan 0.000 0.485 149 I N 3.361 123.857 120.570 -0.123 0.000 2.325 149 I HA 0.566 4.736 4.170 -0.000 0.000 0.291 149 I C 0.753 176.767 176.117 -0.172 0.000 1.019 149 I CA 0.543 61.729 61.300 -0.189 0.000 1.302 149 I CB 1.124 38.920 38.000 -0.340 0.000 1.401 149 I HN 0.759 nan 8.210 nan 0.000 0.485 150 G N 6.344 115.061 108.800 -0.139 0.000 2.605 150 G HA2 0.655 4.615 3.960 -0.000 0.000 0.296 150 G HA3 0.655 4.615 3.960 -0.000 0.000 0.296 150 G C -0.689 174.161 174.900 -0.085 0.000 1.304 150 G CA -0.796 44.245 45.100 -0.099 0.000 0.941 150 G HN 0.442 nan 8.290 nan 0.000 0.475 151 I N 1.358 121.892 120.570 -0.060 0.000 2.533 151 I HA 0.349 4.519 4.170 -0.000 0.000 0.284 151 I C 0.941 177.048 176.117 -0.018 0.000 1.109 151 I CA -0.043 61.234 61.300 -0.039 0.000 1.412 151 I CB 1.037 39.021 38.000 -0.028 0.000 1.396 151 I HN 0.497 nan 8.210 nan 0.000 0.543 152 A N 6.218 129.038 122.820 -0.000 0.000 2.281 152 A HA 0.456 4.776 4.320 -0.000 0.000 0.329 152 A C -0.166 177.433 177.584 0.024 0.000 1.122 152 A CA -0.534 51.511 52.037 0.014 0.000 0.850 152 A CB 1.169 20.187 19.000 0.029 0.000 1.207 152 A HN 0.743 nan 8.150 nan 0.000 0.495 153 Q N 0.000 119.815 119.800 0.026 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.821 55.803 0.031 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