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 1uxm_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATKVVCVLKG 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 0.000 177.610 177.584 0.043 0.000 1.274 1 A CA 0.000 52.052 52.037 0.024 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 T N -0.918 113.665 114.554 0.049 0.000 3.042 2 T HA 0.359 4.708 4.350 -0.002 0.000 0.245 2 T C 0.645 175.401 174.700 0.093 0.000 1.029 2 T CA 0.849 62.992 62.100 0.073 0.000 1.120 2 T CB 0.020 68.929 68.868 0.069 0.000 0.917 2 T HN 0.555 nan 8.240 nan 0.000 0.467 3 K N 0.568 121.011 120.400 0.072 0.000 2.378 3 K HA 0.714 5.032 4.320 -0.002 0.000 0.252 3 K C -1.798 174.825 176.600 0.037 0.000 0.931 3 K CA -0.652 55.681 56.287 0.076 0.000 0.794 3 K CB 2.574 35.124 32.500 0.084 0.000 1.181 3 K HN 0.085 nan 8.250 nan 0.000 0.425 4 V N 2.482 122.417 119.914 0.035 0.000 3.188 4 V HA 0.603 4.722 4.120 -0.002 0.000 0.305 4 V C -1.327 174.775 176.094 0.014 0.000 1.232 4 V CA -0.930 61.363 62.300 -0.012 0.000 1.043 4 V CB 2.139 33.908 31.823 -0.090 0.000 1.068 4 V HN 0.525 nan 8.190 nan 0.000 0.439 5 V N 1.154 121.059 119.914 -0.015 0.000 3.147 5 V HA 0.800 4.919 4.120 -0.002 0.000 0.306 5 V C -1.571 174.530 176.094 0.012 0.000 1.209 5 V CA -0.320 61.994 62.300 0.022 0.000 1.023 5 V CB 2.168 33.980 31.823 -0.018 0.000 1.059 5 V HN 1.174 nan 8.190 nan 0.000 0.435 6 C N 4.322 123.663 119.300 0.069 0.000 2.547 6 C HA 0.827 5.286 4.460 -0.002 0.000 0.313 6 C C -0.813 174.193 174.990 0.026 0.000 1.191 6 C CA -0.284 58.759 59.018 0.041 0.000 1.474 6 C CB 1.151 28.960 27.740 0.115 0.000 2.081 6 C HN 0.833 nan 8.230 nan 0.000 0.476 7 V N 6.795 126.709 119.914 0.000 0.000 2.334 7 V HA 0.407 4.526 4.120 -0.002 0.000 0.281 7 V C -0.550 175.540 176.094 -0.008 0.000 1.016 7 V CA -0.399 61.898 62.300 -0.004 0.000 0.832 7 V CB 1.133 32.949 31.823 -0.012 0.000 0.999 7 V HN 0.645 nan 8.190 nan 0.000 0.439 8 L N 6.526 127.748 121.223 -0.002 0.000 2.260 8 L HA 0.525 4.864 4.340 -0.002 0.000 0.289 8 L C 0.245 177.102 176.870 -0.021 0.000 1.057 8 L CA 0.346 55.180 54.840 -0.011 0.000 0.811 8 L CB 0.594 42.656 42.059 0.005 0.000 1.184 8 L HN 0.558 nan 8.230 nan 0.000 0.429 9 K N 1.184 121.567 120.400 -0.028 0.000 2.444 9 K HA 0.912 5.230 4.320 -0.002 0.000 0.252 9 K C -0.314 176.266 176.600 -0.032 0.000 0.993 9 K CA -0.908 55.363 56.287 -0.027 0.000 0.847 9 K CB 2.689 35.175 32.500 -0.023 0.000 1.340 9 K HN 0.697 nan 8.250 nan 0.000 0.446 10 G N -0.296 108.487 108.800 -0.027 0.000 2.721 10 G HA2 0.147 4.105 3.960 -0.002 0.000 0.296 10 G HA3 0.147 4.105 3.960 -0.002 0.000 0.296 10 G C -0.779 174.110 174.900 -0.018 0.000 1.383 10 G CA -0.502 44.582 45.100 -0.026 0.000 0.788 10 G HN 0.528 nan 8.290 nan 0.000 0.500 11 D N -0.325 120.066 120.400 -0.015 0.000 2.363 11 D HA 0.188 4.827 4.640 -0.002 0.000 0.226 11 D C 1.206 177.502 176.300 -0.007 0.000 1.020 11 D CA 1.106 55.100 54.000 -0.010 0.000 0.892 11 D CB 0.807 41.603 40.800 -0.006 0.000 0.900 11 D HN 0.514 nan 8.370 nan 0.000 0.531 12 G N 0.304 109.099 108.800 -0.008 0.000 3.135 12 G HA2 0.359 4.317 3.960 -0.002 0.000 0.278 12 G HA3 0.359 4.317 3.960 -0.002 0.000 0.278 12 G C -1.772 173.122 174.900 -0.010 0.000 1.302 12 G CA -0.698 44.398 45.100 -0.006 0.000 0.880 12 G HN -0.209 nan 8.290 nan 0.000 0.574 13 P HA -0.091 nan 4.420 nan 0.000 0.209 13 P C 0.996 178.283 177.300 -0.021 0.000 1.167 13 P CA 0.651 63.744 63.100 -0.012 0.000 0.941 13 P CB -0.445 31.249 31.700 -0.010 0.000 0.787 14 V N 1.510 121.406 119.914 -0.029 0.000 2.681 14 V HA -0.056 4.063 4.120 -0.002 0.000 0.306 14 V C 0.667 176.739 176.094 -0.037 0.000 1.077 14 V CA 0.899 63.172 62.300 -0.044 0.000 1.224 14 V CB -1.086 30.698 31.823 -0.065 0.000 0.879 14 V HN 0.410 nan 8.190 nan 0.000 0.494 15 Q N 3.649 123.427 119.800 -0.036 0.000 2.522 15 Q HA 0.818 5.156 4.340 -0.002 0.000 0.285 15 Q C -0.601 175.384 176.000 -0.026 0.000 0.982 15 Q CA -0.618 55.169 55.803 -0.027 0.000 0.805 15 Q CB 2.538 31.264 28.738 -0.020 0.000 1.457 15 Q HN 0.838 nan 8.270 nan 0.000 0.394 16 G N 0.663 109.454 108.800 -0.016 0.000 2.600 16 G HA2 0.657 4.616 3.960 -0.002 0.000 0.293 16 G HA3 0.657 4.616 3.960 -0.002 0.000 0.293 16 G C -1.716 173.181 174.900 -0.005 0.000 1.408 16 G CA -0.859 44.233 45.100 -0.013 0.000 0.782 16 G HN 0.586 nan 8.290 nan 0.000 0.482 17 I N 0.564 121.128 120.570 -0.010 0.000 2.534 17 I HA 0.418 4.587 4.170 -0.002 0.000 0.288 17 I C -1.185 174.908 176.117 -0.040 0.000 1.077 17 I CA -0.776 60.514 61.300 -0.015 0.000 1.051 17 I CB 2.209 40.195 38.000 -0.022 0.000 1.234 17 I HN 0.137 nan 8.210 nan 0.000 0.425 18 I N 4.975 125.528 120.570 -0.030 0.000 2.447 18 I HA 0.334 4.503 4.170 -0.002 0.000 0.287 18 I C -0.472 175.543 176.117 -0.170 0.000 1.023 18 I CA -0.718 60.524 61.300 -0.097 0.000 1.083 18 I CB 1.649 39.683 38.000 0.058 0.000 1.245 18 I HN 0.576 nan 8.210 nan 0.000 0.434 19 N N 5.817 124.200 118.700 -0.527 0.000 2.495 19 N HA 0.662 5.401 4.740 -0.002 0.000 0.280 19 N C -1.248 173.837 175.510 -0.709 0.000 1.168 19 N CA -0.225 52.426 53.050 -0.664 0.000 0.978 19 N CB 1.162 38.863 38.487 -1.310 0.000 1.191 19 N HN 0.213 nan 8.380 nan 0.000 0.497 20 F N -0.120 119.557 119.950 -0.456 0.000 2.556 20 F HA 0.430 4.956 4.527 -0.002 0.000 0.314 20 F C 0.066 175.814 175.800 -0.087 0.000 1.106 20 F CA -0.749 57.132 58.000 -0.198 0.000 0.911 20 F CB 1.937 40.892 39.000 -0.076 0.000 1.190 20 F HN 0.403 nan 8.300 nan 0.000 0.448 21 E N 2.466 122.835 120.200 0.283 0.000 2.340 21 E HA 0.474 4.823 4.350 -0.002 0.000 0.273 21 E C -1.870 174.885 176.600 0.258 0.000 0.891 21 E CA -0.708 55.879 56.400 0.313 0.000 0.757 21 E CB 2.533 32.538 29.700 0.508 0.000 1.231 21 E HN 0.715 nan 8.360 nan 0.000 0.439 22 Q N 4.118 124.029 119.800 0.186 0.000 2.296 22 Q HA 0.235 4.574 4.340 -0.002 0.000 0.254 22 Q C -0.526 175.538 176.000 0.107 0.000 0.936 22 Q CA -0.484 55.404 55.803 0.142 0.000 0.834 22 Q CB 1.393 30.209 28.738 0.131 0.000 1.340 22 Q HN 0.612 nan 8.270 nan 0.000 0.428 23 K N 1.806 122.260 120.400 0.089 0.000 2.007 23 K HA -0.007 4.312 4.320 -0.002 0.000 0.206 23 K C -0.281 176.351 176.600 0.053 0.000 1.047 23 K CA 1.170 57.497 56.287 0.067 0.000 0.937 23 K CB 0.260 32.792 32.500 0.053 0.000 0.718 23 K HN 0.570 nan 8.250 nan 0.000 0.438 24 E N 0.153 120.383 120.200 0.050 0.000 2.222 24 E HA 0.063 4.412 4.350 -0.002 0.000 0.272 24 E C 0.492 177.116 176.600 0.040 0.000 0.982 24 E CA -0.279 56.145 56.400 0.039 0.000 0.842 24 E CB 1.773 31.493 29.700 0.033 0.000 1.144 24 E HN 0.000 nan 8.360 nan 0.000 0.397 25 S N 2.361 118.080 115.700 0.031 0.000 2.453 25 S HA -0.112 4.357 4.470 -0.002 0.000 0.231 25 S C 0.561 175.176 174.600 0.024 0.000 1.005 25 S CA 0.488 58.704 58.200 0.027 0.000 0.949 25 S CB -0.284 62.927 63.200 0.018 0.000 0.774 25 S HN 0.568 nan 8.310 nan 0.000 0.510 26 N N 1.782 120.496 118.700 0.024 0.000 3.229 26 N HA 0.492 5.231 4.740 -0.002 0.000 0.275 26 N C 0.045 175.572 175.510 0.030 0.000 1.225 26 N CA 0.080 53.143 53.050 0.021 0.000 1.119 26 N CB 0.328 38.825 38.487 0.016 0.000 1.392 26 N HN 0.458 nan 8.380 nan 0.000 0.520 27 G N 0.750 109.574 108.800 0.039 0.000 2.547 27 G HA2 0.405 4.364 3.960 -0.002 0.000 0.291 27 G HA3 0.405 4.364 3.960 -0.002 0.000 0.291 27 G C -3.322 171.617 174.900 0.065 0.000 1.471 27 G CA -0.929 44.201 45.100 0.049 0.000 0.798 27 G HN 0.093 nan 8.290 nan 0.000 0.504 28 P HA 0.424 nan 4.420 nan 0.000 0.273 28 P C -0.529 176.838 177.300 0.112 0.000 1.250 28 P CA -0.282 62.869 63.100 0.085 0.000 0.793 28 P CB 1.433 33.175 31.700 0.070 0.000 1.011 29 V N 1.701 121.698 119.914 0.138 0.000 2.409 29 V HA 0.238 4.357 4.120 -0.002 0.000 0.291 29 V C 0.453 176.657 176.094 0.184 0.000 1.020 29 V CA -0.613 61.797 62.300 0.184 0.000 0.848 29 V CB 1.112 33.075 31.823 0.233 0.000 0.990 29 V HN 0.423 nan 8.190 nan 0.000 0.430 30 K N 3.438 123.980 120.400 0.237 0.000 2.258 30 K HA 0.525 4.843 4.320 -0.002 0.000 0.284 30 K C -0.459 176.318 176.600 0.296 0.000 1.051 30 K CA -0.303 56.159 56.287 0.292 0.000 0.923 30 K CB 1.812 34.511 32.500 0.332 0.000 1.046 30 K HN 0.552 nan 8.250 nan 0.000 0.474 31 V N 4.361 124.353 119.914 0.130 0.000 2.350 31 V HA 0.681 4.799 4.120 -0.002 0.000 0.285 31 V C -1.631 174.483 176.094 0.034 0.000 1.014 31 V CA -0.433 61.748 62.300 -0.199 0.000 0.831 31 V CB -0.136 31.362 31.823 -0.543 0.000 1.000 31 V HN 0.855 nan 8.190 nan 0.000 0.433 32 W N 4.714 125.904 121.300 -0.182 0.000 3.033 32 W HA 1.021 5.679 4.660 -0.003 0.000 0.336 32 W C -0.173 176.287 176.519 -0.098 0.000 1.173 32 W CA -0.207 57.063 57.345 -0.124 0.000 1.185 32 W CB 1.293 30.707 29.460 -0.078 0.000 1.425 32 W HN 1.021 nan 8.180 nan 0.000 0.536 33 G N 0.752 109.556 108.800 0.007 0.000 2.498 33 G HA2 0.580 4.538 3.960 -0.002 0.000 0.181 33 G HA3 0.580 4.538 3.960 -0.002 0.000 0.181 33 G C -1.125 173.764 174.900 -0.018 0.000 1.169 33 G CA -0.354 44.709 45.100 -0.063 0.000 0.992 33 G HN 1.231 nan 8.290 nan 0.000 0.490 34 S N -1.122 114.553 115.700 -0.041 0.000 2.614 34 S HA 0.594 5.063 4.470 -0.002 0.000 0.280 34 S C -1.342 173.233 174.600 -0.042 0.000 1.111 34 S CA -0.648 57.528 58.200 -0.041 0.000 0.847 34 S CB 1.138 64.330 63.200 -0.013 0.000 1.079 34 S HN 0.937 nan 8.310 nan 0.000 0.452 35 I N 1.682 122.218 120.570 -0.056 0.000 2.647 35 I HA 0.536 4.705 4.170 -0.002 0.000 0.295 35 I C -0.562 175.517 176.117 -0.063 0.000 1.078 35 I CA -0.828 60.438 61.300 -0.058 0.000 1.048 35 I CB 2.385 40.339 38.000 -0.076 0.000 1.239 35 I HN 0.710 nan 8.210 nan 0.000 0.421 36 K N 2.536 122.905 120.400 -0.053 0.000 2.350 36 K HA 0.828 5.147 4.320 -0.002 0.000 0.241 36 K C 0.470 177.038 176.600 -0.054 0.000 0.994 36 K CA -0.577 55.682 56.287 -0.047 0.000 0.839 36 K CB 2.026 34.509 32.500 -0.028 0.000 1.244 36 K HN 0.814 nan 8.250 nan 0.000 0.443 37 G N 0.211 108.984 108.800 -0.044 0.000 2.141 37 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.242 37 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.242 37 G C -0.199 174.668 174.900 -0.054 0.000 0.982 37 G CA -0.138 44.940 45.100 -0.038 0.000 0.662 37 G HN 0.279 nan 8.290 nan 0.000 0.527 38 L N 1.256 122.424 121.223 -0.092 0.000 2.479 38 L HA 0.635 4.973 4.340 -0.002 0.000 0.248 38 L C 1.662 178.541 176.870 0.014 0.000 1.205 38 L CA 0.548 55.298 54.840 -0.149 0.000 0.817 38 L CB 0.184 42.018 42.059 -0.375 0.000 1.162 38 L HN 0.453 nan 8.230 nan 0.000 0.486 39 T N -2.171 112.476 114.554 0.156 0.000 2.918 39 T HA 0.312 4.661 4.350 -0.002 0.000 0.283 39 T C 0.009 174.837 174.700 0.215 0.000 1.001 39 T CA -0.847 61.352 62.100 0.164 0.000 1.041 39 T CB 1.105 70.067 68.868 0.157 0.000 1.028 39 T HN 0.500 nan 8.240 nan 0.000 0.511 40 E N 0.220 120.488 120.200 0.115 0.000 2.376 40 E HA 0.451 4.800 4.350 -0.002 0.000 0.266 40 E C 0.588 177.233 176.600 0.075 0.000 1.009 40 E CA 0.453 56.908 56.400 0.091 0.000 0.902 40 E CB -0.396 29.333 29.700 0.047 0.000 0.972 40 E HN 1.105 nan 8.360 nan 0.000 0.439 41 G N 2.344 111.188 108.800 0.073 0.000 2.316 41 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.349 41 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.349 41 G C -1.429 173.449 174.900 -0.035 0.000 1.274 41 G CA -0.738 44.361 45.100 -0.002 0.000 1.018 41 G HN 0.455 nan 8.290 nan 0.000 0.486 42 L N 1.662 122.812 121.223 -0.122 0.000 2.426 42 L HA 0.537 4.876 4.340 -0.002 0.000 0.271 42 L C 0.527 177.193 176.870 -0.339 0.000 1.169 42 L CA 0.077 54.849 54.840 -0.113 0.000 0.836 42 L CB 0.714 42.736 42.059 -0.061 0.000 1.112 42 L HN 0.574 nan 8.230 nan 0.000 0.465 43 H N 1.209 120.301 119.070 0.037 0.000 2.840 43 H HA 0.317 4.873 4.556 -0.000 0.000 0.340 43 H C 0.087 175.476 175.328 0.101 0.000 1.004 43 H CA -0.718 55.374 56.048 0.073 0.000 1.288 43 H CB 1.773 31.571 29.762 0.059 0.000 1.607 43 H HN 0.764 nan 8.280 nan 0.000 0.522 44 G N 1.768 110.699 108.800 0.218 0.000 2.391 44 G HA2 0.144 4.102 3.960 -0.002 0.000 0.234 44 G HA3 0.144 4.102 3.960 -0.002 0.000 0.234 44 G C -0.890 174.053 174.900 0.072 0.000 1.284 44 G CA 0.263 45.434 45.100 0.119 0.000 0.873 44 G HN 0.407 nan 8.290 nan 0.000 0.549 45 F N 2.492 122.165 119.950 -0.460 0.000 2.941 45 F HA 0.429 4.954 4.527 -0.003 0.000 0.359 45 F C -0.409 175.254 175.800 -0.228 0.000 1.231 45 F CA -0.866 56.985 58.000 -0.248 0.000 1.089 45 F CB 0.999 39.963 39.000 -0.060 0.000 1.407 45 F HN 0.661 nan 8.300 nan 0.000 0.538 46 H N 2.549 121.564 119.070 -0.091 0.000 2.928 46 H HA 0.687 5.241 4.556 -0.002 0.000 0.371 46 H C -1.260 174.001 175.328 -0.113 0.000 1.186 46 H CA -1.526 54.431 56.048 -0.150 0.000 1.134 46 H CB 2.205 31.751 29.762 -0.361 0.000 1.824 46 H HN 0.165 nan 8.280 nan 0.000 0.554 47 V N 2.768 122.707 119.914 0.042 0.000 2.385 47 V HA 0.091 4.210 4.120 -0.002 0.000 0.269 47 V C 0.208 176.350 176.094 0.080 0.000 1.043 47 V CA -0.376 61.962 62.300 0.064 0.000 0.906 47 V CB 0.096 31.981 31.823 0.103 0.000 0.995 47 V HN 0.703 nan 8.190 nan 0.000 0.467 48 H N 2.783 121.847 119.070 -0.011 0.000 2.488 48 H HA 0.211 4.766 4.556 -0.001 0.000 0.347 48 H C 0.896 176.117 175.328 -0.178 0.000 1.174 48 H CA -0.353 55.696 56.048 0.003 0.000 1.307 48 H CB 2.112 31.906 29.762 0.054 0.000 1.517 48 H HN 0.730 nan 8.280 nan 0.000 0.554 49 E N 1.812 121.884 120.200 -0.213 0.000 2.085 49 E HA -0.122 4.227 4.350 -0.002 0.000 0.194 49 E C -0.448 175.724 176.600 -0.713 0.000 0.994 49 E CA 1.113 57.148 56.400 -0.609 0.000 0.801 49 E CB 0.256 29.369 29.700 -0.978 0.000 0.743 49 E HN 0.244 nan 8.360 nan 0.000 0.453 50 F N -0.857 119.069 119.950 -0.040 0.000 2.469 50 F HA 0.416 4.943 4.527 -0.001 0.000 0.332 50 F C 0.926 176.680 175.800 -0.076 0.000 1.103 50 F CA -0.856 57.105 58.000 -0.065 0.000 0.979 50 F CB 1.799 40.783 39.000 -0.027 0.000 1.137 50 F HN -0.158 nan 8.300 nan 0.000 0.463 51 G N 1.170 110.025 108.800 0.091 0.000 3.709 51 G HA2 0.097 4.056 3.960 -0.002 0.000 0.272 51 G HA3 0.097 4.056 3.960 -0.002 0.000 0.272 51 G C -0.777 174.140 174.900 0.029 0.000 1.259 51 G CA -0.134 44.971 45.100 0.007 0.000 1.512 51 G HN 0.501 nan 8.290 nan 0.000 0.625 52 D N 0.248 120.691 120.400 0.073 0.000 2.414 52 D HA 0.095 4.734 4.640 -0.002 0.000 0.232 52 D C 0.074 176.384 176.300 0.016 0.000 1.070 52 D CA -0.637 53.382 54.000 0.030 0.000 0.839 52 D CB 0.723 41.531 40.800 0.014 0.000 1.079 52 D HN 0.195 nan 8.370 nan 0.000 0.521 53 N N 2.896 121.592 118.700 -0.007 0.000 2.328 53 N HA -0.046 4.693 4.740 -0.002 0.000 0.247 53 N C 0.785 176.284 175.510 -0.018 0.000 1.165 53 N CA -0.005 53.037 53.050 -0.014 0.000 0.873 53 N CB 0.490 38.963 38.487 -0.023 0.000 1.125 53 N HN 0.415 nan 8.380 nan 0.000 0.513 54 T N -2.687 111.855 114.554 -0.019 0.000 2.915 54 T HA 0.047 4.396 4.350 -0.002 0.000 0.269 54 T C 1.107 175.796 174.700 -0.019 0.000 1.071 54 T CA 0.800 62.887 62.100 -0.022 0.000 1.132 54 T CB 0.014 68.864 68.868 -0.030 0.000 0.878 54 T HN 0.203 nan 8.240 nan 0.000 0.479 55 A N 0.645 123.456 122.820 -0.015 0.000 3.105 55 A HA 0.745 5.064 4.320 -0.002 0.000 0.297 55 A C 1.120 178.697 177.584 -0.011 0.000 0.977 55 A CA -0.127 51.903 52.037 -0.011 0.000 1.020 55 A CB -0.671 18.324 19.000 -0.008 0.000 1.098 55 A HN 1.062 nan 8.150 nan 0.000 0.497 56 G N -0.435 108.355 108.800 -0.016 0.000 2.578 56 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.275 56 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.275 56 G C 1.101 175.985 174.900 -0.028 0.000 1.271 56 G CA 0.110 45.197 45.100 -0.022 0.000 0.941 56 G HN 0.941 nan 8.290 nan 0.000 0.564 57 c N 0.291 118.865 118.600 -0.043 0.000 2.437 57 c HA 0.083 4.652 4.570 -0.002 0.000 0.283 57 c C 3.146 177.205 174.090 -0.051 0.000 1.424 57 c CA 1.824 58.110 56.329 -0.073 0.000 1.782 57 c CB -1.663 40.779 42.510 -0.115 0.000 1.833 57 c HN 0.832 nan 8.230 nan 0.000 0.532 58 T N 1.463 116.008 114.554 -0.015 0.000 2.788 58 T HA -0.149 4.200 4.350 -0.002 0.000 0.268 58 T C 1.888 176.618 174.700 0.050 0.000 1.044 58 T CA 1.944 64.056 62.100 0.020 0.000 1.139 58 T CB -0.376 68.504 68.868 0.020 0.000 0.867 58 T HN 0.771 nan 8.240 nan 0.000 0.454 59 S N 1.556 117.278 115.700 0.037 0.000 2.603 59 S HA 0.222 4.691 4.470 -0.002 0.000 0.229 59 S C 2.107 176.791 174.600 0.139 0.000 0.972 59 S CA 0.460 58.694 58.200 0.057 0.000 0.935 59 S CB -0.404 62.802 63.200 0.010 0.000 0.769 59 S HN 0.499 nan 8.310 nan 0.000 0.536 60 A N 1.395 124.290 122.820 0.126 0.000 2.168 60 A HA 0.497 4.816 4.320 -0.002 0.000 0.215 60 A C 1.585 179.359 177.584 0.318 0.000 1.152 60 A CA 0.630 52.776 52.037 0.181 0.000 0.716 60 A CB -1.302 17.716 19.000 0.031 0.000 0.794 60 A HN 1.394 nan 8.150 nan 0.000 0.465 61 G N -0.754 108.248 108.800 0.337 0.000 2.645 61 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.239 61 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.239 61 G C -2.439 172.640 174.900 0.298 0.000 1.331 61 G CA -0.156 45.158 45.100 0.357 0.000 0.890 61 G HN 0.486 nan 8.290 nan 0.000 0.572 62 P HA 0.322 nan 4.420 nan 0.000 0.317 62 P C -0.193 176.992 177.300 -0.192 0.000 1.307 62 P CA -0.532 62.544 63.100 -0.039 0.000 0.749 62 P CB 0.394 32.011 31.700 -0.138 0.000 1.377 63 H N -1.383 117.391 119.070 -0.493 0.000 2.732 63 H HA 0.094 4.648 4.556 -0.003 0.000 0.351 63 H C -0.044 175.096 175.328 -0.313 0.000 1.090 63 H CA -0.688 55.049 56.048 -0.520 0.000 1.431 63 H CB 0.016 29.502 29.762 -0.460 0.000 1.447 63 H HN 0.244 nan 8.280 nan 0.000 0.582 64 F N 3.437 123.252 119.950 -0.225 0.000 2.538 64 F HA -0.050 4.476 4.527 -0.001 0.000 0.382 64 F C 0.287 175.969 175.800 -0.197 0.000 1.069 64 F CA -0.403 57.466 58.000 -0.219 0.000 1.138 64 F CB -0.360 38.541 39.000 -0.165 0.000 1.068 64 F HN 0.481 nan 8.300 nan 0.000 0.556 65 N N 8.168 126.728 118.700 -0.234 0.000 2.642 65 N HA 0.283 5.022 4.740 -0.002 0.000 0.308 65 N C -1.986 173.370 175.510 -0.256 0.000 1.914 65 N CA -1.694 51.193 53.050 -0.272 0.000 0.893 65 N CB 0.458 38.791 38.487 -0.257 0.000 1.322 65 N HN 0.229 nan 8.380 nan 0.000 0.490 66 P HA -0.102 nan 4.420 nan 0.000 0.217 66 P C 1.031 178.242 177.300 -0.148 0.000 1.150 66 P CA 0.887 63.831 63.100 -0.261 0.000 0.832 66 P CB 0.423 31.886 31.700 -0.395 0.000 0.787 67 L N -0.563 120.554 121.223 -0.177 0.000 2.650 67 L HA 0.078 4.417 4.340 -0.002 0.000 0.235 67 L C 0.304 177.143 176.870 -0.052 0.000 1.149 67 L CA -0.018 54.774 54.840 -0.079 0.000 0.887 67 L CB -1.125 40.892 42.059 -0.071 0.000 1.021 67 L HN -0.119 nan 8.230 nan 0.000 0.441 68 S N 1.387 117.051 115.700 -0.060 0.000 3.275 68 S HA -0.160 4.309 4.470 -0.002 0.000 0.385 68 S C 0.158 174.764 174.600 0.009 0.000 0.887 68 S CA 0.627 58.815 58.200 -0.021 0.000 1.346 68 S CB -0.973 62.219 63.200 -0.014 0.000 0.955 68 S HN 0.537 nan 8.310 nan 0.000 0.587 69 R N 0.835 121.367 120.500 0.054 0.000 2.905 69 R HA 0.544 4.883 4.340 -0.002 0.000 0.260 69 R C 0.052 176.420 176.300 0.114 0.000 1.086 69 R CA -1.420 54.710 56.100 0.051 0.000 0.978 69 R CB 1.085 31.382 30.300 -0.004 0.000 1.215 69 R HN 0.497 nan 8.270 nan 0.000 0.480 70 K N 0.054 120.454 120.400 0.001 0.000 2.102 70 K HA 0.180 4.498 4.320 -0.002 0.000 0.244 70 K C -0.276 176.083 176.600 -0.402 0.000 1.021 70 K CA -0.502 55.756 56.287 -0.048 0.000 0.913 70 K CB 0.612 33.095 32.500 -0.028 0.000 1.062 70 K HN 0.533 nan 8.250 nan 0.000 0.485 71 H N -1.081 117.629 119.070 -0.599 0.000 2.707 71 H HA 0.386 4.939 4.556 -0.005 0.000 0.359 71 H C -0.111 175.004 175.328 -0.356 0.000 1.113 71 H CA 1.210 56.779 56.048 -0.799 0.000 1.422 71 H CB 0.952 30.502 29.762 -0.353 0.000 1.443 71 H HN 0.823 nan 8.280 nan 0.000 0.591 72 G N 1.550 109.828 108.800 -0.869 0.000 2.663 72 G HA2 0.483 4.442 3.960 -0.002 0.000 0.299 72 G HA3 0.483 4.442 3.960 -0.002 0.000 0.299 72 G C -0.561 174.043 174.900 -0.494 0.000 1.372 72 G CA -0.512 44.297 45.100 -0.484 0.000 0.781 72 G HN 0.895 nan 8.290 nan 0.000 0.491 73 G N -0.938 107.732 108.800 -0.217 0.000 2.502 73 G HA2 0.554 4.513 3.960 -0.002 0.000 0.305 73 G HA3 0.554 4.513 3.960 -0.002 0.000 0.305 73 G C -1.304 173.543 174.900 -0.088 0.000 1.190 73 G CA -1.024 44.009 45.100 -0.112 0.000 0.933 73 G HN 0.316 nan 8.290 nan 0.000 0.503 74 P HA -0.066 nan 4.420 nan 0.000 0.216 74 P C 1.541 178.834 177.300 -0.012 0.000 1.150 74 P CA 1.064 64.160 63.100 -0.006 0.000 0.837 74 P CB 0.262 31.984 31.700 0.036 0.000 0.786 75 K N -0.489 119.905 120.400 -0.010 0.000 2.486 75 K HA 0.040 4.359 4.320 -0.002 0.000 0.194 75 K C 0.226 176.813 176.600 -0.022 0.000 1.033 75 K CA 0.488 56.770 56.287 -0.009 0.000 1.004 75 K CB -0.663 31.836 32.500 -0.002 0.000 0.798 75 K HN 0.288 nan 8.250 nan 0.000 0.495 76 D N 1.067 121.443 120.400 -0.041 0.000 2.341 76 D HA -0.008 4.631 4.640 -0.002 0.000 0.245 76 D C 1.209 177.479 176.300 -0.050 0.000 1.106 76 D CA 0.034 54.003 54.000 -0.052 0.000 0.905 76 D CB 1.445 42.195 40.800 -0.083 0.000 1.202 76 D HN -0.080 nan 8.370 nan 0.000 0.426 77 E N 1.035 121.210 120.200 -0.042 0.000 1.998 77 E HA -0.199 4.150 4.350 -0.002 0.000 0.196 77 E C 0.172 176.740 176.600 -0.055 0.000 1.003 77 E CA 1.119 57.497 56.400 -0.037 0.000 0.829 77 E CB -0.043 29.640 29.700 -0.029 0.000 0.777 77 E HN 0.346 nan 8.360 nan 0.000 0.460 78 E N 0.849 121.011 120.200 -0.064 0.000 1.833 78 E HA 0.038 4.387 4.350 -0.002 0.000 0.258 78 E C -0.950 175.564 176.600 -0.144 0.000 1.257 78 E CA 0.038 56.387 56.400 -0.085 0.000 1.003 78 E CB -0.366 29.291 29.700 -0.072 0.000 1.068 78 E HN 0.162 nan 8.360 nan 0.000 0.422 79 R N 1.477 121.884 120.500 -0.155 0.000 2.799 79 R HA 0.522 4.861 4.340 -0.002 0.000 0.270 79 R C -0.830 175.366 176.300 -0.173 0.000 1.010 79 R CA -0.856 55.100 56.100 -0.240 0.000 0.916 79 R CB 0.625 30.806 30.300 -0.198 0.000 1.228 79 R HN 0.287 nan 8.270 nan 0.000 0.469 80 H N -0.485 118.507 119.070 -0.130 0.000 2.547 80 H HA 0.146 4.703 4.556 0.001 0.000 0.362 80 H C 0.767 175.988 175.328 -0.178 0.000 1.181 80 H CA -0.694 55.280 56.048 -0.123 0.000 1.376 80 H CB 1.611 31.360 29.762 -0.022 0.000 1.488 80 H HN 0.246 nan 8.280 nan 0.000 0.583 81 V N 2.102 121.921 119.914 -0.159 0.000 2.490 81 V HA -0.179 3.940 4.120 -0.002 0.000 0.250 81 V C 2.235 178.267 176.094 -0.104 0.000 1.061 81 V CA 2.332 64.456 62.300 -0.294 0.000 1.064 81 V CB -0.637 30.741 31.823 -0.742 0.000 0.670 81 V HN 1.060 nan 8.190 nan 0.000 0.461 82 G N -0.703 108.088 108.800 -0.015 0.000 2.776 82 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.209 82 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.209 82 G C 0.239 175.144 174.900 0.009 0.000 1.145 82 G CA -0.046 45.086 45.100 0.053 0.000 0.791 82 G HN 0.460 nan 8.290 nan 0.000 0.530 83 D N 0.904 121.310 120.400 0.009 0.000 2.416 83 D HA 0.164 4.803 4.640 -0.002 0.000 0.240 83 D C 1.061 177.417 176.300 0.094 0.000 1.250 83 D CA 0.060 54.070 54.000 0.017 0.000 0.967 83 D CB 0.984 41.692 40.800 -0.153 0.000 1.059 83 D HN 0.151 nan 8.370 nan 0.000 0.512 84 L N 1.344 122.685 121.223 0.197 0.000 2.685 84 L HA 0.239 4.578 4.340 -0.002 0.000 0.233 84 L C 1.551 178.576 176.870 0.258 0.000 1.173 84 L CA -0.359 54.615 54.840 0.223 0.000 0.961 84 L CB -0.450 41.782 42.059 0.288 0.000 1.217 84 L HN 0.494 nan 8.230 nan 0.000 0.478 85 G N 0.943 109.886 108.800 0.239 0.000 2.528 85 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.262 85 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.262 85 G C -0.191 174.834 174.900 0.208 0.000 1.200 85 G CA -0.355 44.861 45.100 0.193 0.000 0.951 85 G HN 0.321 nan 8.290 nan 0.000 0.566 86 N N -0.424 118.355 118.700 0.132 0.000 2.402 86 N HA 0.690 5.429 4.740 -0.002 0.000 0.294 86 N C -0.092 175.422 175.510 0.007 0.000 1.203 86 N CA 0.304 53.413 53.050 0.098 0.000 0.838 86 N CB 2.082 40.609 38.487 0.067 0.000 1.306 86 N HN 1.384 nan 8.380 nan 0.000 0.510 87 V N -2.038 117.854 119.914 -0.037 0.000 2.914 87 V HA 0.720 4.838 4.120 -0.002 0.000 0.314 87 V C -0.239 175.847 176.094 -0.013 0.000 1.084 87 V CA -0.522 61.696 62.300 -0.136 0.000 0.963 87 V CB 1.632 33.233 31.823 -0.371 0.000 1.025 87 V HN 0.555 nan 8.190 nan 0.000 0.432 88 T N 3.065 117.606 114.554 -0.022 0.000 2.794 88 T HA 0.807 5.156 4.350 -0.002 0.000 0.280 88 T C 0.144 174.870 174.700 0.042 0.000 0.987 88 T CA 0.183 62.301 62.100 0.030 0.000 0.993 88 T CB 1.346 70.217 68.868 0.005 0.000 0.939 88 T HN 1.382 nan 8.240 nan 0.000 0.449 89 A N 2.910 125.797 122.820 0.112 0.000 2.279 89 A HA 0.712 5.030 4.320 -0.002 0.000 0.303 89 A C 0.085 177.698 177.584 0.048 0.000 1.108 89 A CA -0.771 51.310 52.037 0.074 0.000 0.830 89 A CB 0.416 19.491 19.000 0.125 0.000 1.106 89 A HN 0.902 nan 8.150 nan 0.000 0.493 90 D N -0.757 119.658 120.400 0.024 0.000 2.592 90 D HA 0.385 5.024 4.640 -0.002 0.000 0.259 90 D C 0.798 177.109 176.300 0.019 0.000 1.144 90 D CA -0.416 53.595 54.000 0.018 0.000 1.080 90 D CB 0.475 41.279 40.800 0.007 0.000 1.225 90 D HN 0.372 nan 8.370 nan 0.000 0.619 91 K N -0.810 119.598 120.400 0.014 0.000 2.160 91 K HA -0.157 4.162 4.320 -0.002 0.000 0.206 91 K C 0.466 177.073 176.600 0.012 0.000 1.047 91 K CA 1.691 57.986 56.287 0.013 0.000 0.930 91 K CB -0.439 32.066 32.500 0.009 0.000 0.720 91 K HN 0.302 nan 8.250 nan 0.000 0.450 92 D N 0.020 120.425 120.400 0.008 0.000 2.328 92 D HA 0.110 4.749 4.640 -0.002 0.000 0.221 92 D C 0.681 176.983 176.300 0.003 0.000 1.072 92 D CA 0.823 54.826 54.000 0.005 0.000 0.850 92 D CB 0.448 41.249 40.800 0.001 0.000 0.922 92 D HN 0.508 nan 8.370 nan 0.000 0.516 93 G N 0.692 109.497 108.800 0.008 0.000 2.147 93 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.244 93 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.244 93 G C 0.213 175.104 174.900 -0.015 0.000 1.005 93 G CA 0.035 45.137 45.100 0.004 0.000 0.713 93 G HN 0.284 nan 8.290 nan 0.000 0.515 94 V N 0.504 120.412 119.914 -0.011 0.000 2.398 94 V HA 0.756 4.875 4.120 -0.002 0.000 0.286 94 V C 0.599 176.678 176.094 -0.025 0.000 1.026 94 V CA -0.144 62.143 62.300 -0.022 0.000 0.868 94 V CB 1.653 33.468 31.823 -0.014 0.000 0.982 94 V HN 1.132 nan 8.190 nan 0.000 0.443 95 A N 3.568 126.360 122.820 -0.047 0.000 2.273 95 A HA 0.529 4.848 4.320 -0.002 0.000 0.320 95 A C -0.248 177.298 177.584 -0.063 0.000 1.358 95 A CA -0.580 51.423 52.037 -0.057 0.000 0.910 95 A CB 0.080 19.025 19.000 -0.092 0.000 1.159 95 A HN 0.757 nan 8.150 nan 0.000 0.526 96 D N 3.127 123.499 120.400 -0.047 0.000 2.494 96 D HA 0.224 4.863 4.640 -0.002 0.000 0.217 96 D C 0.265 176.532 176.300 -0.054 0.000 1.153 96 D CA 0.255 54.234 54.000 -0.035 0.000 0.954 96 D CB 0.943 41.736 40.800 -0.012 0.000 1.034 96 D HN 0.240 nan 8.370 nan 0.000 0.518 97 V N 1.391 121.249 119.914 -0.093 0.000 2.740 97 V HA 0.203 4.322 4.120 -0.002 0.000 0.303 97 V C 0.789 176.858 176.094 -0.042 0.000 1.054 97 V CA 0.322 62.532 62.300 -0.151 0.000 1.106 97 V CB 1.291 32.934 31.823 -0.300 0.000 0.957 97 V HN 0.450 nan 8.190 nan 0.000 0.486 98 S N 4.853 120.522 115.700 -0.052 0.000 2.599 98 S HA 0.684 5.153 4.470 -0.002 0.000 0.269 98 S C -1.234 173.367 174.600 0.001 0.000 1.135 98 S CA -0.458 57.760 58.200 0.030 0.000 1.027 98 S CB 0.370 63.590 63.200 0.033 0.000 1.129 98 S HN 0.560 nan 8.310 nan 0.000 0.458 99 I N 2.764 123.353 120.570 0.030 0.000 3.102 99 I HA 0.563 4.732 4.170 -0.002 0.000 0.310 99 I C -0.977 175.180 176.117 0.067 0.000 1.246 99 I CA -0.708 60.613 61.300 0.035 0.000 0.979 99 I CB 2.488 40.514 38.000 0.042 0.000 1.267 99 I HN 0.711 nan 8.210 nan 0.000 0.451 100 E N 3.300 123.539 120.200 0.066 0.000 2.278 100 E HA 0.390 4.739 4.350 -0.002 0.000 0.272 100 E C -2.104 174.544 176.600 0.079 0.000 0.890 100 E CA -0.613 55.833 56.400 0.077 0.000 0.770 100 E CB 2.187 31.921 29.700 0.056 0.000 1.212 100 E HN 0.545 nan 8.360 nan 0.000 0.415 101 D N 2.356 122.815 120.400 0.098 0.000 2.732 101 D HA 0.262 4.901 4.640 -0.002 0.000 0.229 101 D C -0.537 175.823 176.300 0.100 0.000 1.152 101 D CA -0.631 53.427 54.000 0.097 0.000 0.854 101 D CB 2.239 43.109 40.800 0.118 0.000 1.590 101 D HN 0.449 nan 8.370 nan 0.000 0.468 102 S N 1.002 116.754 115.700 0.086 0.000 2.629 102 S HA 0.126 4.595 4.470 -0.002 0.000 0.236 102 S C 1.269 175.929 174.600 0.100 0.000 1.010 102 S CA -0.300 57.951 58.200 0.085 0.000 0.981 102 S CB 0.897 64.134 63.200 0.062 0.000 0.919 102 S HN 0.340 nan 8.310 nan 0.000 0.514 103 V N 2.091 122.071 119.914 0.110 0.000 3.263 103 V HA 0.278 4.397 4.120 -0.002 0.000 0.248 103 V C 0.917 177.117 176.094 0.175 0.000 1.145 103 V CA 0.241 62.621 62.300 0.134 0.000 1.107 103 V CB -0.255 31.607 31.823 0.065 0.000 0.797 103 V HN 0.594 nan 8.190 nan 0.000 0.467 104 I N -1.723 118.942 120.570 0.159 0.000 2.834 104 I HA 0.661 4.830 4.170 -0.002 0.000 0.305 104 I C 0.022 176.258 176.117 0.198 0.000 1.008 104 I CA 0.132 61.548 61.300 0.193 0.000 1.273 104 I CB 1.377 39.504 38.000 0.211 0.000 1.432 104 I HN 0.022 nan 8.210 nan 0.000 0.557 105 S N 2.441 118.259 115.700 0.197 0.000 2.556 105 S HA 0.546 5.014 4.470 -0.002 0.000 0.271 105 S C -0.167 174.499 174.600 0.110 0.000 1.135 105 S CA -0.837 57.455 58.200 0.152 0.000 0.858 105 S CB 1.656 64.945 63.200 0.148 0.000 1.114 105 S HN 0.703 nan 8.310 nan 0.000 0.468 106 L N 2.797 124.071 121.223 0.086 0.000 2.741 106 L HA 0.368 4.706 4.340 -0.002 0.000 0.237 106 L C 0.193 177.085 176.870 0.036 0.000 1.178 106 L CA -0.073 54.794 54.840 0.045 0.000 0.973 106 L CB -0.346 41.746 42.059 0.055 0.000 1.255 106 L HN 0.729 nan 8.230 nan 0.000 0.498 107 S N -2.102 113.628 115.700 0.050 0.000 2.636 107 S HA 0.775 5.244 4.470 -0.002 0.000 0.266 107 S C -0.191 174.436 174.600 0.045 0.000 1.147 107 S CA -0.251 57.972 58.200 0.038 0.000 0.815 107 S CB 1.826 65.043 63.200 0.028 0.000 1.119 107 S HN 0.336 nan 8.310 nan 0.000 0.470 108 G N 1.266 110.086 108.800 0.032 0.000 2.681 108 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.220 108 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.220 108 G C 0.212 175.141 174.900 0.048 0.000 1.353 108 G CA 0.702 45.812 45.100 0.017 0.000 0.872 108 G HN 1.163 nan 8.290 nan 0.000 0.557 109 D N -0.463 119.941 120.400 0.007 0.000 2.149 109 D HA -0.095 4.544 4.640 -0.002 0.000 0.198 109 D C 1.620 178.084 176.300 0.273 0.000 0.990 109 D CA 1.912 55.958 54.000 0.077 0.000 0.839 109 D CB -0.283 40.506 40.800 -0.019 0.000 0.948 109 D HN 0.680 nan 8.370 nan 0.000 0.460 110 H N -0.551 118.574 119.070 0.092 0.000 2.568 110 H HA 0.195 4.750 4.556 -0.002 0.000 0.302 110 H C 0.412 175.902 175.328 0.270 0.000 1.065 110 H CA -1.031 55.103 56.048 0.145 0.000 1.140 110 H CB 0.046 29.827 29.762 0.032 0.000 1.474 110 H HN 0.069 nan 8.280 nan 0.000 0.545 111 C N 1.692 121.178 119.300 0.310 0.000 2.689 111 C HA 0.087 4.546 4.460 -0.002 0.000 0.409 111 C C 1.881 176.930 174.990 0.099 0.000 1.293 111 C CA -0.075 59.038 59.018 0.158 0.000 2.136 111 C CB -0.783 27.002 27.740 0.076 0.000 2.719 111 C HN 0.782 nan 8.230 nan 0.000 0.644 112 I N 3.336 123.890 120.570 -0.027 0.000 4.338 112 I HA 0.379 4.548 4.170 -0.002 0.000 0.329 112 I C 0.075 176.049 176.117 -0.239 0.000 1.378 112 I CA -0.324 60.871 61.300 -0.175 0.000 1.170 112 I CB -0.390 37.526 38.000 -0.139 0.000 1.206 112 I HN 0.353 nan 8.210 nan 0.000 0.432 113 I N 3.990 124.452 120.570 -0.180 0.000 2.826 113 I HA 0.024 4.193 4.170 -0.002 0.000 0.295 113 I C 1.616 177.635 176.117 -0.163 0.000 1.213 113 I CA 1.917 63.113 61.300 -0.173 0.000 1.436 113 I CB -0.357 37.579 38.000 -0.106 0.000 1.348 113 I HN 0.661 nan 8.210 nan 0.000 0.570 114 G N 6.032 114.736 108.800 -0.161 0.000 2.155 114 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.257 114 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.257 114 G C 0.669 175.482 174.900 -0.145 0.000 0.983 114 G CA 0.139 45.163 45.100 -0.127 0.000 0.676 114 G HN 0.631 nan 8.290 nan 0.000 0.528 115 R N -0.935 119.443 120.500 -0.203 0.000 2.917 115 R HA 0.724 5.062 4.340 -0.002 0.000 0.220 115 R C -0.364 175.838 176.300 -0.162 0.000 1.485 115 R CA -0.222 55.749 56.100 -0.215 0.000 1.037 115 R CB 0.482 30.564 30.300 -0.363 0.000 1.929 115 R HN 0.141 nan 8.270 nan 0.000 0.526 116 T N 1.480 115.956 114.554 -0.131 0.000 2.824 116 T HA 0.367 4.715 4.350 -0.002 0.000 0.282 116 T C -1.157 173.498 174.700 -0.075 0.000 0.993 116 T CA -0.607 61.439 62.100 -0.090 0.000 0.967 116 T CB 1.442 70.279 68.868 -0.052 0.000 0.960 116 T HN 0.137 nan 8.240 nan 0.000 0.441 117 L N 4.509 125.674 121.223 -0.098 0.000 2.295 117 L HA 0.762 5.101 4.340 -0.002 0.000 0.285 117 L C -0.996 175.790 176.870 -0.141 0.000 1.035 117 L CA -0.354 54.415 54.840 -0.119 0.000 0.806 117 L CB 1.123 43.140 42.059 -0.071 0.000 1.214 117 L HN 0.459 nan 8.230 nan 0.000 0.426 118 V N 5.250 125.059 119.914 -0.175 0.000 2.680 118 V HA 0.592 4.710 4.120 -0.002 0.000 0.309 118 V C -0.704 175.272 176.094 -0.197 0.000 1.052 118 V CA -0.807 61.348 62.300 -0.241 0.000 0.908 118 V CB 2.037 33.610 31.823 -0.416 0.000 1.001 118 V HN 0.572 nan 8.190 nan 0.000 0.431 119 V N 4.057 123.883 119.914 -0.147 0.000 2.495 119 V HA 0.599 4.718 4.120 -0.002 0.000 0.298 119 V C -0.581 175.446 176.094 -0.111 0.000 1.031 119 V CA -0.232 62.074 62.300 0.010 0.000 0.871 119 V CB 1.487 33.374 31.823 0.108 0.000 0.988 119 V HN 0.922 nan 8.190 nan 0.000 0.432 120 H N 3.506 122.659 119.070 0.138 0.000 2.544 120 H HA 0.335 4.891 4.556 0.000 0.000 0.342 120 H C 0.686 176.168 175.328 0.256 0.000 1.185 120 H CA 0.073 56.222 56.048 0.167 0.000 1.264 120 H CB 2.088 31.957 29.762 0.178 0.000 1.607 120 H HN 0.858 nan 8.280 nan 0.000 0.550 121 E N 1.262 121.668 120.200 0.343 0.000 2.077 121 E HA -0.103 4.245 4.350 -0.002 0.000 0.193 121 E C -0.337 176.389 176.600 0.211 0.000 0.989 121 E CA 1.202 57.761 56.400 0.265 0.000 0.800 121 E CB 0.386 30.192 29.700 0.177 0.000 0.746 121 E HN 0.431 nan 8.360 nan 0.000 0.452 122 K N -0.734 119.756 120.400 0.150 0.000 2.346 122 K HA 0.558 4.877 4.320 -0.002 0.000 0.238 122 K C -0.863 175.727 176.600 -0.018 0.000 1.039 122 K CA -0.627 55.667 56.287 0.011 0.000 0.861 122 K CB 1.671 34.185 32.500 0.023 0.000 1.278 122 K HN 0.017 nan 8.250 nan 0.000 0.460 123 A N 1.105 123.884 122.820 -0.068 0.000 2.462 123 A HA 0.027 4.346 4.320 -0.002 0.000 0.243 123 A C -0.293 177.318 177.584 0.045 0.000 1.076 123 A CA 0.021 52.040 52.037 -0.030 0.000 0.773 123 A CB 0.065 19.041 19.000 -0.040 0.000 1.010 123 A HN 0.671 nan 8.150 nan 0.000 0.493 124 D N 1.137 121.602 120.400 0.108 0.000 2.348 124 D HA 0.119 4.758 4.640 -0.002 0.000 0.253 124 D C 0.164 176.548 176.300 0.140 0.000 1.161 124 D CA -0.091 54.020 54.000 0.185 0.000 0.876 124 D CB 0.967 41.968 40.800 0.335 0.000 1.160 124 D HN 0.528 nan 8.370 nan 0.000 0.459 125 D N 3.663 124.132 120.400 0.116 0.000 2.328 125 D HA -0.024 4.615 4.640 -0.002 0.000 0.226 125 D C 1.166 177.527 176.300 0.103 0.000 1.066 125 D CA -0.163 53.886 54.000 0.082 0.000 0.861 125 D CB -0.518 40.310 40.800 0.046 0.000 0.912 125 D HN 0.546 nan 8.370 nan 0.000 0.521 126 L N -1.238 120.090 121.223 0.176 0.000 4.291 126 L HA -0.223 4.116 4.340 -0.002 0.000 0.413 126 L C 1.306 178.223 176.870 0.078 0.000 1.162 126 L CA 0.206 55.110 54.840 0.106 0.000 0.961 126 L CB -2.147 39.938 42.059 0.043 0.000 2.095 126 L HN 0.438 nan 8.230 nan 0.000 0.838 127 G N -0.476 108.434 108.800 0.183 0.000 2.157 127 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.248 127 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.248 127 G C 0.575 175.502 174.900 0.045 0.000 0.979 127 G CA 0.538 45.706 45.100 0.114 0.000 0.650 127 G HN 0.511 nan 8.290 nan 0.000 0.529 128 K N 0.306 120.730 120.400 0.040 0.000 2.440 128 K HA 0.352 4.671 4.320 -0.002 0.000 0.206 128 K C 2.015 178.625 176.600 0.016 0.000 1.025 128 K CA 0.289 56.587 56.287 0.020 0.000 1.135 128 K CB 0.854 33.364 32.500 0.016 0.000 0.856 128 K HN 0.267 nan 8.250 nan 0.000 0.502 129 G N 0.808 109.619 108.800 0.017 0.000 2.712 129 G HA2 0.028 3.986 3.960 -0.002 0.000 0.212 129 G HA3 0.028 3.986 3.960 -0.002 0.000 0.212 129 G C 1.036 175.938 174.900 0.003 0.000 1.142 129 G CA 0.455 45.560 45.100 0.008 0.000 0.789 129 G HN 0.400 nan 8.290 nan 0.000 0.535 130 G N 0.002 108.804 108.800 0.002 0.000 2.148 130 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.254 130 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.254 130 G C 0.121 175.019 174.900 -0.003 0.000 0.981 130 G CA 0.531 45.631 45.100 -0.000 0.000 0.670 130 G HN 1.069 nan 8.290 nan 0.000 0.528 131 N N -1.086 117.611 118.700 -0.005 0.000 2.469 131 N HA 0.491 5.230 4.740 -0.002 0.000 0.286 131 N C 0.618 176.120 175.510 -0.012 0.000 1.275 131 N CA -0.510 52.535 53.050 -0.009 0.000 0.790 131 N CB 0.875 39.356 38.487 -0.010 0.000 1.446 131 N HN 0.069 nan 8.380 nan 0.000 0.501 132 E N -0.410 119.782 120.200 -0.014 0.000 2.118 132 E HA -0.261 4.087 4.350 -0.002 0.000 0.195 132 E C 0.749 177.332 176.600 -0.029 0.000 0.992 132 E CA 1.216 57.606 56.400 -0.016 0.000 0.804 132 E CB 0.118 29.809 29.700 -0.014 0.000 0.741 132 E HN 0.675 nan 8.360 nan 0.000 0.458 133 E N 0.203 120.381 120.200 -0.037 0.000 2.118 133 E HA -0.183 4.166 4.350 -0.002 0.000 0.195 133 E C 1.899 178.445 176.600 -0.089 0.000 0.992 133 E CA 1.371 57.734 56.400 -0.062 0.000 0.804 133 E CB -0.341 29.328 29.700 -0.051 0.000 0.741 133 E HN 0.126 nan 8.360 nan 0.000 0.458 134 S N -1.081 114.585 115.700 -0.056 0.000 2.383 134 S HA -0.139 4.330 4.470 -0.002 0.000 0.227 134 S C 1.962 176.543 174.600 -0.033 0.000 1.026 134 S CA 1.871 60.042 58.200 -0.048 0.000 0.981 134 S CB -0.685 62.511 63.200 -0.006 0.000 0.818 134 S HN 0.563 nan 8.310 nan 0.000 0.472 135 T N -1.628 112.916 114.554 -0.015 0.000 3.160 135 T HA 0.196 4.545 4.350 -0.002 0.000 0.257 135 T C 1.384 176.102 174.700 0.029 0.000 1.147 135 T CA 0.551 62.660 62.100 0.016 0.000 1.064 135 T CB -0.112 68.760 68.868 0.007 0.000 0.949 135 T HN 0.441 nan 8.240 nan 0.000 0.526 136 K N 0.687 121.051 120.400 -0.061 0.000 2.286 136 K HA 0.132 4.451 4.320 -0.002 0.000 0.203 136 K C 1.931 178.316 176.600 -0.358 0.000 1.078 136 K CA 1.072 57.305 56.287 -0.091 0.000 0.957 136 K CB 0.560 32.986 32.500 -0.123 0.000 1.018 136 K HN 0.455 nan 8.250 nan 0.000 0.484 137 T N -3.339 110.893 114.554 -0.536 0.000 3.087 137 T HA 0.230 4.579 4.350 -0.002 0.000 0.283 137 T C 1.061 175.288 174.700 -0.789 0.000 0.956 137 T CA 0.259 61.905 62.100 -0.756 0.000 0.894 137 T CB 1.036 69.656 68.868 -0.412 0.000 1.160 137 T HN 0.292 nan 8.240 nan 0.000 0.532 138 G N 2.882 111.239 108.800 -0.737 0.000 2.203 138 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.263 138 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.263 138 G C 0.387 175.228 174.900 -0.099 0.000 1.012 138 G CA 0.135 45.083 45.100 -0.253 0.000 0.749 138 G HN 0.673 nan 8.290 nan 0.000 0.512 139 N N -2.460 116.164 118.700 -0.125 0.000 2.725 139 N HA -0.281 4.458 4.740 -0.002 0.000 0.249 139 N C 1.442 176.928 175.510 -0.041 0.000 1.103 139 N CA 1.455 54.467 53.050 -0.063 0.000 0.707 139 N CB -1.332 37.138 38.487 -0.029 0.000 1.043 139 N HN 1.506 nan 8.380 nan 0.000 0.553 140 A N -0.139 122.630 122.820 -0.084 0.000 2.206 140 A HA 0.397 4.716 4.320 -0.002 0.000 0.211 140 A C 1.614 179.208 177.584 0.017 0.000 1.158 140 A CA 1.758 53.756 52.037 -0.065 0.000 0.761 140 A CB -0.214 18.665 19.000 -0.201 0.000 0.801 140 A HN 1.183 nan 8.150 nan 0.000 0.473 141 G N -0.815 108.002 108.800 0.029 0.000 2.562 141 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.250 141 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.250 141 G C 0.289 175.347 174.900 0.264 0.000 1.269 141 G CA -0.141 45.030 45.100 0.118 0.000 0.919 141 G HN 0.865 nan 8.290 nan 0.000 0.574 142 S N 0.484 116.313 115.700 0.215 0.000 2.569 142 S HA 0.351 4.820 4.470 -0.002 0.000 0.274 142 S C 0.916 175.648 174.600 0.221 0.000 1.353 142 S CA 0.211 58.527 58.200 0.193 0.000 1.023 142 S CB 0.281 63.547 63.200 0.109 0.000 0.876 142 S HN 0.614 nan 8.310 nan 0.000 0.540 143 R N 2.328 122.863 120.500 0.058 0.000 2.230 143 R HA 0.255 4.594 4.340 -0.002 0.000 0.337 143 R C 0.510 176.761 176.300 -0.082 0.000 1.063 143 R CA -0.219 55.789 56.100 -0.152 0.000 0.935 143 R CB 0.136 30.325 30.300 -0.185 0.000 1.121 143 R HN 0.570 nan 8.270 nan 0.000 0.486 144 L N 1.254 122.439 121.223 -0.063 0.000 2.179 144 L HA 0.128 4.467 4.340 -0.002 0.000 0.208 144 L C 0.885 177.724 176.870 -0.051 0.000 1.096 144 L CA 0.715 55.537 54.840 -0.029 0.000 0.779 144 L CB 0.027 42.081 42.059 -0.007 0.000 0.922 144 L HN 0.597 nan 8.230 nan 0.000 0.443 145 A N -1.283 121.489 122.820 -0.079 0.000 2.612 145 A HA 0.634 4.953 4.320 -0.002 0.000 0.293 145 A C -1.156 176.371 177.584 -0.094 0.000 1.075 145 A CA -0.450 51.544 52.037 -0.071 0.000 0.680 145 A CB 1.292 20.264 19.000 -0.048 0.000 1.279 145 A HN 0.224 nan 8.150 nan 0.000 0.411 146 c N -1.127 117.425 118.600 -0.079 0.000 3.295 146 c HA 1.050 5.619 4.570 -0.002 0.000 0.341 146 c C 0.096 174.151 174.090 -0.057 0.000 1.418 146 c CA 0.013 56.291 56.329 -0.084 0.000 1.240 146 c CB 1.177 43.612 42.510 -0.125 0.000 1.562 146 c HN 2.545 nan 8.230 nan 0.000 0.457 147 G N -0.301 108.466 108.800 -0.055 0.000 2.608 147 G HA2 0.652 4.611 3.960 -0.002 0.000 0.291 147 G HA3 0.652 4.611 3.960 -0.002 0.000 0.291 147 G C -1.693 173.170 174.900 -0.061 0.000 1.425 147 G CA -0.383 44.689 45.100 -0.047 0.000 0.787 147 G HN 1.304 nan 8.290 nan 0.000 0.484 148 V N 0.459 120.335 119.914 -0.063 0.000 2.743 148 V HA 0.387 4.506 4.120 -0.002 0.000 0.301 148 V C 0.313 176.342 176.094 -0.108 0.000 1.057 148 V CA -0.481 61.769 62.300 -0.084 0.000 1.006 148 V CB 1.621 33.403 31.823 -0.068 0.000 1.024 148 V HN 0.538 nan 8.190 nan 0.000 0.473 149 I N 3.662 124.135 120.570 -0.162 0.000 2.269 149 I HA 0.387 4.556 4.170 -0.002 0.000 0.293 149 I C 0.921 176.925 176.117 -0.190 0.000 1.106 149 I CA 0.241 61.398 61.300 -0.238 0.000 1.248 149 I CB 0.337 38.091 38.000 -0.410 0.000 1.444 149 I HN 0.714 nan 8.210 nan 0.000 0.497 150 G N 6.138 114.858 108.800 -0.133 0.000 2.437 150 G HA2 0.671 4.630 3.960 -0.002 0.000 0.319 150 G HA3 0.671 4.630 3.960 -0.002 0.000 0.319 150 G C -0.265 174.587 174.900 -0.079 0.000 1.158 150 G CA -0.726 44.318 45.100 -0.093 0.000 0.899 150 G HN 0.427 nan 8.290 nan 0.000 0.502 151 I N 0.942 121.477 120.570 -0.057 0.000 2.634 151 I HA 0.397 4.566 4.170 -0.002 0.000 0.284 151 I C 0.902 177.006 176.117 -0.022 0.000 1.124 151 I CA 0.087 61.365 61.300 -0.036 0.000 1.417 151 I CB 1.279 39.264 38.000 -0.026 0.000 1.396 151 I HN 0.560 nan 8.210 nan 0.000 0.571 152 A N 5.486 128.301 122.820 -0.008 0.000 2.443 152 A HA 0.614 4.932 4.320 -0.002 0.000 0.278 152 A C -0.671 176.922 177.584 0.015 0.000 1.252 152 A CA -0.556 51.482 52.037 0.002 0.000 0.816 152 A CB 1.367 20.369 19.000 0.004 0.000 1.369 152 A HN 0.667 nan 8.150 nan 0.000 0.446 153 Q N 0.000 119.813 119.800 0.022 0.000 2.315 153 Q HA 0.000 4.339 4.340 -0.002 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 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481