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 1fun_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTETGNA 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 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 T N -0.787 113.795 114.554 0.047 0.000 3.018 2 T HA 0.323 4.673 4.350 0.000 0.000 0.246 2 T C 0.367 175.126 174.700 0.098 0.000 1.026 2 T CA 1.286 63.426 62.100 0.068 0.000 1.081 2 T CB -0.327 68.578 68.868 0.061 0.000 0.970 2 T HN 0.570 nan 8.240 nan 0.000 0.475 3 K N 0.913 121.367 120.400 0.089 0.000 2.371 3 K HA 0.796 5.116 4.320 0.000 0.000 0.251 3 K C -1.342 175.308 176.600 0.084 0.000 0.934 3 K CA -0.888 55.468 56.287 0.115 0.000 0.798 3 K CB 2.390 34.958 32.500 0.114 0.000 1.204 3 K HN 0.189 nan 8.250 nan 0.000 0.427 4 A N 1.241 124.130 122.820 0.115 0.000 2.594 4 A HA 0.807 5.127 4.320 0.000 0.000 0.291 4 A C -1.701 175.976 177.584 0.156 0.000 1.105 4 A CA -0.736 51.355 52.037 0.090 0.000 0.694 4 A CB 2.068 21.070 19.000 0.003 0.000 1.291 4 A HN 0.410 nan 8.150 nan 0.000 0.410 5 V N -0.606 119.377 119.914 0.115 0.000 3.049 5 V HA 0.874 4.994 4.120 0.000 0.000 0.309 5 V C -0.917 175.239 176.094 0.104 0.000 1.148 5 V CA 0.183 62.533 62.300 0.082 0.000 0.990 5 V CB 2.039 33.857 31.823 -0.009 0.000 1.039 5 V HN 2.183 nan 8.190 nan 0.000 0.430 6 A N 4.513 127.388 122.820 0.090 0.000 2.381 6 A HA 0.803 5.123 4.320 0.000 0.000 0.299 6 A C -1.398 176.199 177.584 0.021 0.000 1.049 6 A CA -0.462 51.624 52.037 0.082 0.000 0.715 6 A CB 1.913 21.015 19.000 0.171 0.000 1.222 6 A HN 1.023 nan 8.150 nan 0.000 0.428 7 V N 4.231 124.150 119.914 0.008 0.000 2.311 7 V HA 0.256 4.376 4.120 0.000 0.000 0.275 7 V C -0.132 175.959 176.094 -0.004 0.000 1.022 7 V CA -0.169 62.126 62.300 -0.008 0.000 0.830 7 V CB 0.910 32.726 31.823 -0.013 0.000 1.012 7 V HN 0.756 nan 8.190 nan 0.000 0.452 8 L N 6.712 127.932 121.223 -0.004 0.000 2.315 8 L HA 0.474 4.814 4.340 0.000 0.000 0.283 8 L C 0.269 177.126 176.870 -0.021 0.000 1.089 8 L CA 0.040 54.877 54.840 -0.006 0.000 0.833 8 L CB 0.331 42.395 42.059 0.007 0.000 1.170 8 L HN 0.475 nan 8.230 nan 0.000 0.442 9 K N 2.191 122.575 120.400 -0.025 0.000 2.444 9 K HA 0.875 5.195 4.320 0.000 0.000 0.252 9 K C -0.224 176.354 176.600 -0.037 0.000 0.993 9 K CA -0.702 55.567 56.287 -0.029 0.000 0.847 9 K CB 2.481 34.967 32.500 -0.024 0.000 1.340 9 K HN 0.667 nan 8.250 nan 0.000 0.446 10 G N -0.130 108.649 108.800 -0.036 0.000 2.548 10 G HA2 0.215 4.175 3.960 0.000 0.000 0.301 10 G HA3 0.215 4.175 3.960 0.000 0.000 0.301 10 G C -0.986 173.895 174.900 -0.032 0.000 1.349 10 G CA -0.563 44.513 45.100 -0.040 0.000 0.792 10 G HN 0.487 nan 8.290 nan 0.000 0.481 11 D N -0.682 119.700 120.400 -0.030 0.000 2.328 11 D HA 0.315 4.955 4.640 0.000 0.000 0.221 11 D C 1.092 177.379 176.300 -0.021 0.000 1.072 11 D CA 0.565 54.552 54.000 -0.023 0.000 0.850 11 D CB 0.462 41.250 40.800 -0.020 0.000 0.922 11 D HN 0.642 nan 8.370 nan 0.000 0.516 12 G N 0.914 109.698 108.800 -0.026 0.000 3.119 12 G HA2 0.440 4.400 3.960 0.000 0.000 0.206 12 G HA3 0.440 4.400 3.960 0.000 0.000 0.206 12 G C -1.699 173.185 174.900 -0.026 0.000 1.313 12 G CA -0.825 44.261 45.100 -0.024 0.000 1.010 12 G HN -0.014 nan 8.290 nan 0.000 0.578 13 P HA 0.163 nan 4.420 nan 0.000 0.251 13 P C 0.182 177.459 177.300 -0.038 0.000 1.223 13 P CA 0.020 63.103 63.100 -0.028 0.000 0.796 13 P CB 0.371 32.057 31.700 -0.023 0.000 1.068 14 V N 2.611 122.495 119.914 -0.050 0.000 2.637 14 V HA 0.196 4.317 4.120 0.000 0.000 0.296 14 V C 0.499 176.560 176.094 -0.056 0.000 1.046 14 V CA 0.283 62.544 62.300 -0.066 0.000 1.066 14 V CB 0.126 31.894 31.823 -0.092 0.000 0.968 14 V HN 0.350 nan 8.190 nan 0.000 0.483 15 Q N 3.124 122.891 119.800 -0.056 0.000 2.776 15 Q HA 0.738 5.078 4.340 0.000 0.000 0.289 15 Q C -0.627 175.346 176.000 -0.047 0.000 0.912 15 Q CA -0.646 55.130 55.803 -0.044 0.000 0.789 15 Q CB 2.094 30.811 28.738 -0.035 0.000 1.498 15 Q HN 1.093 nan 8.270 nan 0.000 0.408 16 G N 0.179 108.955 108.800 -0.040 0.000 2.316 16 G HA2 0.432 4.392 3.960 0.000 0.000 0.296 16 G HA3 0.432 4.392 3.960 0.000 0.000 0.296 16 G C -1.902 172.971 174.900 -0.045 0.000 1.399 16 G CA -0.894 44.179 45.100 -0.046 0.000 0.833 16 G HN 0.566 nan 8.290 nan 0.000 0.565 17 I N 1.155 121.687 120.570 -0.065 0.000 2.382 17 I HA 0.401 4.571 4.170 0.000 0.000 0.286 17 I C -0.573 175.452 176.117 -0.154 0.000 1.002 17 I CA -0.849 60.398 61.300 -0.087 0.000 1.135 17 I CB 1.643 39.591 38.000 -0.087 0.000 1.288 17 I HN 0.184 nan 8.210 nan 0.000 0.448 18 I N 5.989 126.461 120.570 -0.163 0.000 2.377 18 I HA 0.391 4.562 4.170 0.000 0.000 0.293 18 I C -0.074 175.745 176.117 -0.497 0.000 0.987 18 I CA -0.539 60.572 61.300 -0.315 0.000 1.185 18 I CB 1.336 39.224 38.000 -0.187 0.000 1.341 18 I HN 0.563 nan 8.210 nan 0.000 0.455 19 N N 5.338 123.515 118.700 -0.872 0.000 2.384 19 N HA 0.640 5.380 4.740 0.000 0.000 0.301 19 N C -1.397 173.494 175.510 -1.030 0.000 1.133 19 N CA -0.350 52.121 53.050 -0.965 0.000 0.853 19 N CB 2.537 40.083 38.487 -1.569 0.000 1.241 19 N HN 0.226 nan 8.380 nan 0.000 0.502 20 F N 0.139 119.889 119.950 -0.332 0.000 2.578 20 F HA 0.383 4.911 4.527 0.000 0.000 0.311 20 F C 0.199 176.066 175.800 0.111 0.000 1.094 20 F CA -0.744 57.239 58.000 -0.028 0.000 0.923 20 F CB 2.206 41.208 39.000 0.003 0.000 1.230 20 F HN 0.315 nan 8.300 nan 0.000 0.450 21 E N 1.784 122.267 120.200 0.472 0.000 2.331 21 E HA 0.389 4.739 4.350 0.000 0.000 0.275 21 E C -1.860 174.895 176.600 0.260 0.000 0.895 21 E CA -0.745 55.875 56.400 0.367 0.000 0.753 21 E CB 2.369 32.341 29.700 0.454 0.000 1.216 21 E HN 0.728 nan 8.360 nan 0.000 0.434 22 Q N 3.697 123.602 119.800 0.175 0.000 2.337 22 Q HA 0.224 4.564 4.340 0.000 0.000 0.260 22 Q C -0.297 175.758 176.000 0.091 0.000 0.982 22 Q CA -0.482 55.396 55.803 0.125 0.000 0.734 22 Q CB 1.252 30.052 28.738 0.104 0.000 1.272 22 Q HN 0.423 nan 8.270 nan 0.000 0.461 23 K N 1.276 121.721 120.400 0.076 0.000 2.057 23 K HA -0.099 4.222 4.320 0.000 0.000 0.207 23 K C 0.063 176.690 176.600 0.043 0.000 1.049 23 K CA 1.479 57.799 56.287 0.054 0.000 0.931 23 K CB 0.310 32.834 32.500 0.041 0.000 0.714 23 K HN 0.660 nan 8.250 nan 0.000 0.440 24 E N -1.757 118.468 120.200 0.041 0.000 2.356 24 E HA 0.165 4.515 4.350 0.000 0.000 0.275 24 E C 0.153 176.772 176.600 0.031 0.000 0.904 24 E CA -0.028 56.391 56.400 0.032 0.000 0.757 24 E CB 1.637 31.351 29.700 0.024 0.000 1.232 24 E HN 0.002 nan 8.360 nan 0.000 0.442 25 S N 2.496 118.210 115.700 0.025 0.000 2.413 25 S HA -0.296 4.175 4.470 0.000 0.000 0.237 25 S C 1.067 175.677 174.600 0.017 0.000 1.044 25 S CA 1.976 60.188 58.200 0.021 0.000 1.024 25 S CB -0.701 62.507 63.200 0.013 0.000 0.829 25 S HN 0.711 nan 8.310 nan 0.000 0.475 26 N N 1.704 120.412 118.700 0.013 0.000 2.230 26 N HA 0.259 4.999 4.740 0.000 0.000 0.202 26 N C 0.584 176.104 175.510 0.016 0.000 1.119 26 N CA 0.376 53.430 53.050 0.007 0.000 0.851 26 N CB -0.269 38.217 38.487 -0.001 0.000 0.990 26 N HN 0.489 nan 8.380 nan 0.000 0.497 27 G N 1.216 110.032 108.800 0.028 0.000 2.537 27 G HA2 0.481 4.441 3.960 0.000 0.000 0.297 27 G HA3 0.481 4.441 3.960 0.000 0.000 0.297 27 G C -2.660 172.270 174.900 0.051 0.000 1.310 27 G CA -1.191 43.930 45.100 0.035 0.000 1.027 27 G HN 0.071 nan 8.290 nan 0.000 0.505 28 P HA 0.316 nan 4.420 nan 0.000 0.281 28 P C -0.619 176.745 177.300 0.108 0.000 1.249 28 P CA -0.339 62.808 63.100 0.079 0.000 0.810 28 P CB 1.798 33.539 31.700 0.069 0.000 1.008 29 V N 3.334 123.333 119.914 0.141 0.000 2.432 29 V HA 0.206 4.326 4.120 0.000 0.000 0.275 29 V C 0.881 177.119 176.094 0.239 0.000 1.043 29 V CA -0.408 62.013 62.300 0.202 0.000 0.925 29 V CB 0.515 32.479 31.823 0.235 0.000 0.985 29 V HN 0.454 nan 8.190 nan 0.000 0.466 30 K N 3.574 124.138 120.400 0.273 0.000 2.312 30 K HA 0.484 4.805 4.320 0.000 0.000 0.287 30 K C -0.883 175.974 176.600 0.429 0.000 1.062 30 K CA -0.262 56.206 56.287 0.301 0.000 0.934 30 K CB 1.322 33.983 32.500 0.267 0.000 1.027 30 K HN 0.508 nan 8.250 nan 0.000 0.478 31 V N 4.859 124.965 119.914 0.320 0.000 2.384 31 V HA 0.503 4.624 4.120 0.000 0.000 0.287 31 V C -0.795 175.425 176.094 0.210 0.000 1.020 31 V CA -0.716 61.641 62.300 0.094 0.000 0.850 31 V CB 0.232 32.101 31.823 0.077 0.000 0.987 31 V HN 0.895 nan 8.190 nan 0.000 0.436 32 W N 3.649 124.831 121.300 -0.196 0.000 3.248 32 W HA 0.889 5.549 4.660 0.000 0.000 0.311 32 W C -0.252 176.193 176.519 -0.125 0.000 1.258 32 W CA -0.097 57.178 57.345 -0.118 0.000 1.191 32 W CB 1.165 30.586 29.460 -0.066 0.000 1.389 32 W HN 1.028 nan 8.180 nan 0.000 0.561 33 G N 1.078 109.848 108.800 -0.050 0.000 2.352 33 G HA2 0.537 4.497 3.960 0.000 0.000 0.283 33 G HA3 0.537 4.497 3.960 0.000 0.000 0.283 33 G C -1.120 173.740 174.900 -0.067 0.000 1.308 33 G CA -0.250 44.772 45.100 -0.129 0.000 0.892 33 G HN 1.734 nan 8.290 nan 0.000 0.504 34 S N -1.383 114.271 115.700 -0.077 0.000 2.588 34 S HA 0.856 5.326 4.470 0.000 0.000 0.275 34 S C -0.857 173.691 174.600 -0.086 0.000 1.130 34 S CA -0.844 57.310 58.200 -0.076 0.000 0.855 34 S CB 2.026 65.201 63.200 -0.041 0.000 1.116 34 S HN 1.011 nan 8.310 nan 0.000 0.472 35 I N 1.275 121.785 120.570 -0.101 0.000 2.646 35 I HA 0.601 4.771 4.170 0.000 0.000 0.299 35 I C -0.436 175.632 176.117 -0.082 0.000 1.036 35 I CA -0.859 60.383 61.300 -0.097 0.000 1.074 35 I CB 2.340 40.259 38.000 -0.134 0.000 1.258 35 I HN 0.921 nan 8.210 nan 0.000 0.430 36 K N 2.239 122.596 120.400 -0.071 0.000 2.443 36 K HA 0.815 5.135 4.320 0.000 0.000 0.251 36 K C 0.285 176.846 176.600 -0.064 0.000 0.972 36 K CA -0.428 55.824 56.287 -0.057 0.000 0.833 36 K CB 2.125 34.600 32.500 -0.040 0.000 1.317 36 K HN 0.787 nan 8.250 nan 0.000 0.441 37 G N 0.593 109.361 108.800 -0.052 0.000 2.141 37 G HA2 -0.194 3.766 3.960 0.000 0.000 0.242 37 G HA3 -0.194 3.766 3.960 0.000 0.000 0.242 37 G C -0.314 174.545 174.900 -0.069 0.000 0.982 37 G CA 0.185 45.255 45.100 -0.051 0.000 0.662 37 G HN 0.356 nan 8.290 nan 0.000 0.527 38 L N 1.035 122.205 121.223 -0.089 0.000 2.387 38 L HA 0.663 5.004 4.340 0.000 0.000 0.266 38 L C 1.416 178.291 176.870 0.008 0.000 1.059 38 L CA -0.358 54.401 54.840 -0.136 0.000 0.801 38 L CB 1.312 43.197 42.059 -0.289 0.000 1.223 38 L HN 0.337 nan 8.230 nan 0.000 0.456 39 T N -2.250 112.381 114.554 0.127 0.000 2.910 39 T HA 0.143 4.494 4.350 0.000 0.000 0.293 39 T C -0.045 174.793 174.700 0.230 0.000 1.015 39 T CA -0.791 61.411 62.100 0.170 0.000 1.094 39 T CB 1.256 70.227 68.868 0.172 0.000 0.968 39 T HN 0.586 nan 8.240 nan 0.000 0.521 40 E N 1.074 121.337 120.200 0.105 0.000 2.480 40 E HA 0.391 4.742 4.350 0.000 0.000 0.258 40 E C 0.526 177.144 176.600 0.030 0.000 0.984 40 E CA 0.629 57.070 56.400 0.068 0.000 0.930 40 E CB -0.456 29.263 29.700 0.032 0.000 0.936 40 E HN 1.092 nan 8.360 nan 0.000 0.466 41 G N 2.808 111.610 108.800 0.004 0.000 2.369 41 G HA2 -0.020 3.940 3.960 0.000 0.000 0.295 41 G HA3 -0.020 3.940 3.960 0.000 0.000 0.295 41 G C -1.030 173.772 174.900 -0.162 0.000 1.298 41 G CA -0.848 44.191 45.100 -0.100 0.000 0.940 41 G HN 0.506 nan 8.290 nan 0.000 0.536 42 L N 0.865 121.971 121.223 -0.196 0.000 2.417 42 L HA 0.528 4.868 4.340 0.000 0.000 0.268 42 L C 0.089 176.766 176.870 -0.321 0.000 1.158 42 L CA -0.527 54.227 54.840 -0.143 0.000 0.819 42 L CB 0.831 42.849 42.059 -0.068 0.000 1.112 42 L HN 0.533 nan 8.230 nan 0.000 0.458 43 H N 0.845 119.929 119.070 0.024 0.000 2.856 43 H HA 0.193 4.749 4.556 0.000 0.000 0.355 43 H C -0.103 175.272 175.328 0.079 0.000 1.079 43 H CA -0.636 55.441 56.048 0.048 0.000 1.240 43 H CB 2.051 31.824 29.762 0.019 0.000 1.701 43 H HN 0.755 nan 8.280 nan 0.000 0.527 44 G N 1.874 110.803 108.800 0.215 0.000 2.265 44 G HA2 0.140 4.100 3.960 0.000 0.000 0.240 44 G HA3 0.140 4.100 3.960 0.000 0.000 0.240 44 G C -0.854 174.086 174.900 0.067 0.000 1.270 44 G CA 0.221 45.365 45.100 0.074 0.000 0.901 44 G HN 0.351 nan 8.290 nan 0.000 0.507 45 F N 3.455 123.225 119.950 -0.301 0.000 2.716 45 F HA 0.464 4.992 4.527 0.000 0.000 0.354 45 F C -0.242 175.503 175.800 -0.092 0.000 1.168 45 F CA -1.113 56.804 58.000 -0.138 0.000 1.045 45 F CB 0.833 39.843 39.000 0.018 0.000 1.311 45 F HN 0.658 nan 8.300 nan 0.000 0.477 46 H N 2.463 121.555 119.070 0.038 0.000 2.894 46 H HA 0.753 5.309 4.556 0.000 0.000 0.368 46 H C -1.280 174.017 175.328 -0.052 0.000 1.181 46 H CA -1.622 54.353 56.048 -0.123 0.000 1.146 46 H CB 2.091 31.618 29.762 -0.391 0.000 1.839 46 H HN 0.154 nan 8.280 nan 0.000 0.557 47 V N 2.210 122.169 119.914 0.075 0.000 2.370 47 V HA 0.147 4.267 4.120 0.000 0.000 0.279 47 V C -0.002 176.190 176.094 0.163 0.000 1.029 47 V CA -0.551 61.807 62.300 0.098 0.000 0.870 47 V CB 0.464 32.318 31.823 0.051 0.000 0.984 47 V HN 0.711 nan 8.190 nan 0.000 0.451 48 H N 2.491 121.584 119.070 0.039 0.000 2.496 48 H HA 0.295 4.851 4.556 0.000 0.000 0.342 48 H C 0.781 176.043 175.328 -0.110 0.000 1.170 48 H CA -0.562 55.518 56.048 0.054 0.000 1.274 48 H CB 2.171 31.995 29.762 0.104 0.000 1.538 48 H HN 0.694 nan 8.280 nan 0.000 0.542 49 E N 1.440 121.565 120.200 -0.125 0.000 2.035 49 E HA -0.168 4.182 4.350 0.000 0.000 0.204 49 E C -0.283 175.988 176.600 -0.549 0.000 1.025 49 E CA 1.465 57.569 56.400 -0.494 0.000 0.835 49 E CB 0.094 29.226 29.700 -0.946 0.000 0.764 49 E HN 0.240 nan 8.360 nan 0.000 0.457 50 F N -0.903 119.044 119.950 -0.003 0.000 2.379 50 F HA 0.355 4.882 4.527 0.000 0.000 0.332 50 F C 1.199 176.970 175.800 -0.048 0.000 1.096 50 F CA -0.488 57.489 58.000 -0.038 0.000 1.105 50 F CB 1.205 40.197 39.000 -0.013 0.000 1.189 50 F HN -0.115 nan 8.300 nan 0.000 0.515 51 G N 0.641 109.521 108.800 0.133 0.000 3.562 51 G HA2 0.015 3.975 3.960 0.000 0.000 0.279 51 G HA3 0.015 3.975 3.960 0.000 0.000 0.279 51 G C -0.521 174.409 174.900 0.050 0.000 1.314 51 G CA -0.188 44.939 45.100 0.044 0.000 1.189 51 G HN 0.527 nan 8.290 nan 0.000 0.562 52 D N 0.339 120.793 120.400 0.090 0.000 2.313 52 D HA 0.114 4.755 4.640 0.000 0.000 0.239 52 D C 0.219 176.531 176.300 0.020 0.000 1.142 52 D CA -0.246 53.773 54.000 0.033 0.000 0.847 52 D CB 0.582 41.381 40.800 -0.001 0.000 1.082 52 D HN 0.130 nan 8.370 nan 0.000 0.480 53 N N 1.973 120.673 118.700 -0.001 0.000 2.234 53 N HA -0.043 4.697 4.740 0.000 0.000 0.227 53 N C 1.237 176.739 175.510 -0.014 0.000 1.151 53 N CA 0.066 53.112 53.050 -0.008 0.000 0.865 53 N CB 0.652 39.132 38.487 -0.012 0.000 1.066 53 N HN 0.473 nan 8.380 nan 0.000 0.515 54 T N -2.412 112.132 114.554 -0.017 0.000 2.929 54 T HA -0.005 4.345 4.350 0.000 0.000 0.271 54 T C 1.052 175.741 174.700 -0.017 0.000 1.085 54 T CA 0.727 62.815 62.100 -0.020 0.000 1.125 54 T CB 0.060 68.911 68.868 -0.027 0.000 0.874 54 T HN 0.100 nan 8.240 nan 0.000 0.494 55 A N 0.269 123.081 122.820 -0.014 0.000 3.105 55 A HA 0.746 5.067 4.320 0.000 0.000 0.297 55 A C 1.142 178.718 177.584 -0.012 0.000 0.977 55 A CA -0.050 51.980 52.037 -0.012 0.000 1.020 55 A CB -0.592 18.402 19.000 -0.009 0.000 1.098 55 A HN 1.141 nan 8.150 nan 0.000 0.497 56 G N -0.476 108.314 108.800 -0.017 0.000 2.564 56 G HA2 -0.349 3.611 3.960 0.000 0.000 0.273 56 G HA3 -0.349 3.611 3.960 0.000 0.000 0.273 56 G C 1.014 175.897 174.900 -0.029 0.000 1.242 56 G CA 0.228 45.314 45.100 -0.024 0.000 0.951 56 G HN 1.002 nan 8.290 nan 0.000 0.564 57 c N 0.568 119.140 118.600 -0.047 0.000 2.539 57 c HA 0.245 4.815 4.570 0.000 0.000 0.268 57 c C 2.995 177.055 174.090 -0.049 0.000 1.395 57 c CA 1.379 57.664 56.329 -0.073 0.000 1.757 57 c CB -1.485 40.948 42.510 -0.128 0.000 1.851 57 c HN 0.821 nan 8.230 nan 0.000 0.545 58 T N 2.026 116.569 114.554 -0.018 0.000 2.746 58 T HA -0.160 4.190 4.350 0.000 0.000 0.267 58 T C 1.951 176.676 174.700 0.041 0.000 1.039 58 T CA 2.151 64.258 62.100 0.012 0.000 1.142 58 T CB -0.407 68.468 68.868 0.012 0.000 0.866 58 T HN 0.757 nan 8.240 nan 0.000 0.444 59 S N 1.664 117.383 115.700 0.032 0.000 2.603 59 S HA 0.218 4.689 4.470 0.000 0.000 0.229 59 S C 2.177 176.855 174.600 0.130 0.000 0.972 59 S CA 0.496 58.727 58.200 0.052 0.000 0.935 59 S CB -0.453 62.753 63.200 0.010 0.000 0.769 59 S HN 0.507 nan 8.310 nan 0.000 0.536 60 A N 1.583 124.473 122.820 0.117 0.000 2.121 60 A HA 0.458 4.778 4.320 0.000 0.000 0.218 60 A C 1.564 179.331 177.584 0.305 0.000 1.154 60 A CA 0.740 52.878 52.037 0.168 0.000 0.679 60 A CB -1.344 17.664 19.000 0.014 0.000 0.795 60 A HN 1.526 nan 8.150 nan 0.000 0.458 61 G N -1.120 107.872 108.800 0.319 0.000 2.782 61 G HA2 -0.130 3.830 3.960 0.000 0.000 0.228 61 G HA3 -0.130 3.830 3.960 0.000 0.000 0.228 61 G C -2.380 172.677 174.900 0.261 0.000 1.372 61 G CA -0.313 44.980 45.100 0.323 0.000 0.862 61 G HN 0.483 nan 8.290 nan 0.000 0.547 62 P HA 0.163 nan 4.420 nan 0.000 0.275 62 P C 0.081 177.303 177.300 -0.130 0.000 1.270 62 P CA -0.120 62.954 63.100 -0.043 0.000 0.791 62 P CB 0.245 31.862 31.700 -0.138 0.000 1.089 63 H N -1.020 117.786 119.070 -0.441 0.000 2.897 63 H HA 0.021 4.577 4.556 0.000 0.000 0.347 63 H C 0.231 175.371 175.328 -0.314 0.000 1.068 63 H CA -0.715 55.020 56.048 -0.521 0.000 1.426 63 H CB -0.086 29.393 29.762 -0.472 0.000 1.410 63 H HN 0.293 nan 8.280 nan 0.000 0.597 64 F N 3.457 123.274 119.950 -0.222 0.000 2.571 64 F HA -0.029 4.498 4.527 0.000 0.000 0.390 64 F C 0.150 175.801 175.800 -0.250 0.000 1.043 64 F CA -0.447 57.412 58.000 -0.236 0.000 1.164 64 F CB -0.299 38.593 39.000 -0.181 0.000 1.049 64 F HN 0.532 nan 8.300 nan 0.000 0.552 65 N N 8.064 126.549 118.700 -0.358 0.000 2.732 65 N HA 0.293 5.033 4.740 0.000 0.000 0.235 65 N C -2.073 173.230 175.510 -0.345 0.000 1.466 65 N CA -1.268 51.524 53.050 -0.429 0.000 0.751 65 N CB 0.703 38.933 38.487 -0.428 0.000 1.317 65 N HN 0.248 nan 8.380 nan 0.000 0.525 66 P HA -0.130 nan 4.420 nan 0.000 0.215 66 P C 0.930 178.144 177.300 -0.143 0.000 1.157 66 P CA 0.958 63.905 63.100 -0.255 0.000 0.868 66 P CB 0.432 31.949 31.700 -0.306 0.000 0.788 67 L N -0.452 120.675 121.223 -0.159 0.000 2.711 67 L HA 0.084 4.424 4.340 0.000 0.000 0.242 67 L C 0.979 177.824 176.870 -0.041 0.000 1.153 67 L CA 0.096 54.898 54.840 -0.063 0.000 0.898 67 L CB -1.094 40.941 42.059 -0.040 0.000 1.044 67 L HN -0.051 nan 8.230 nan 0.000 0.437 68 S N 0.367 116.038 115.700 -0.048 0.000 3.491 68 S HA -0.189 4.281 4.470 0.000 0.000 0.371 68 S C 0.721 175.331 174.600 0.017 0.000 0.980 68 S CA 0.632 58.823 58.200 -0.014 0.000 1.204 68 S CB -0.735 62.459 63.200 -0.010 0.000 0.915 68 S HN 0.503 nan 8.310 nan 0.000 0.482 69 R N 0.315 120.840 120.500 0.043 0.000 2.608 69 R HA 0.488 4.828 4.340 0.000 0.000 0.255 69 R C 0.466 176.795 176.300 0.049 0.000 1.086 69 R CA -0.854 55.261 56.100 0.024 0.000 1.125 69 R CB 0.635 30.923 30.300 -0.020 0.000 1.193 69 R HN 0.203 nan 8.270 nan 0.000 0.553 70 K N 0.436 120.795 120.400 -0.068 0.000 2.120 70 K HA 0.071 4.391 4.320 0.000 0.000 0.245 70 K C -0.014 176.273 176.600 -0.521 0.000 1.024 70 K CA -0.405 55.797 56.287 -0.142 0.000 0.906 70 K CB 0.396 32.840 32.500 -0.093 0.000 1.051 70 K HN 0.425 nan 8.250 nan 0.000 0.491 71 H N -1.009 117.661 119.070 -0.668 0.000 2.745 71 H HA 0.371 4.928 4.556 0.000 0.000 0.373 71 H C 0.112 175.205 175.328 -0.391 0.000 1.226 71 H CA 1.258 56.818 56.048 -0.814 0.000 1.435 71 H CB 0.757 30.317 29.762 -0.336 0.000 1.461 71 H HN 0.659 nan 8.280 nan 0.000 0.616 72 G N 0.088 108.274 108.800 -1.024 0.000 2.342 72 G HA2 0.423 4.383 3.960 0.000 0.000 0.297 72 G HA3 0.423 4.383 3.960 0.000 0.000 0.297 72 G C -0.482 174.121 174.900 -0.496 0.000 1.313 72 G CA -0.433 44.347 45.100 -0.533 0.000 0.830 72 G HN 0.870 nan 8.290 nan 0.000 0.506 73 G N -0.697 107.967 108.800 -0.227 0.000 2.616 73 G HA2 0.559 4.519 3.960 0.000 0.000 0.268 73 G HA3 0.559 4.519 3.960 0.000 0.000 0.268 73 G C -0.746 174.088 174.900 -0.110 0.000 1.213 73 G CA -0.440 44.588 45.100 -0.121 0.000 0.926 73 G HN 0.461 nan 8.290 nan 0.000 0.523 74 P HA 0.042 nan 4.420 nan 0.000 0.233 74 P C 0.473 177.765 177.300 -0.014 0.000 1.167 74 P CA 0.761 63.851 63.100 -0.016 0.000 0.770 74 P CB 0.410 32.134 31.700 0.039 0.000 0.837 75 K N 0.862 121.252 120.400 -0.018 0.000 2.969 75 K HA 0.278 4.598 4.320 0.000 0.000 0.222 75 K C -0.136 176.447 176.600 -0.028 0.000 1.172 75 K CA 0.038 56.318 56.287 -0.013 0.000 1.192 75 K CB 0.450 32.949 32.500 -0.003 0.000 1.111 75 K HN 0.246 nan 8.250 nan 0.000 0.457 76 D N -0.106 120.267 120.400 -0.046 0.000 2.523 76 D HA 0.153 4.793 4.640 0.000 0.000 0.236 76 D C 0.545 176.814 176.300 -0.052 0.000 1.094 76 D CA -0.446 53.521 54.000 -0.055 0.000 0.942 76 D CB 1.973 42.722 40.800 -0.084 0.000 1.447 76 D HN -0.158 nan 8.370 nan 0.000 0.479 77 E N 0.362 120.534 120.200 -0.047 0.000 2.024 77 E HA -0.069 4.281 4.350 0.000 0.000 0.190 77 E C 0.178 176.744 176.600 -0.057 0.000 0.974 77 E CA 0.652 57.028 56.400 -0.040 0.000 0.810 77 E CB 0.180 29.862 29.700 -0.030 0.000 0.775 77 E HN 0.363 nan 8.360 nan 0.000 0.453 78 E N 1.130 121.289 120.200 -0.069 0.000 1.944 78 E HA 0.114 4.464 4.350 0.000 0.000 0.272 78 E C -0.784 175.725 176.600 -0.151 0.000 1.195 78 E CA -0.240 56.106 56.400 -0.091 0.000 0.926 78 E CB -0.001 29.652 29.700 -0.078 0.000 1.051 78 E HN 0.035 nan 8.360 nan 0.000 0.404 79 R N 1.707 122.104 120.500 -0.172 0.000 2.716 79 R HA 0.389 4.729 4.340 0.000 0.000 0.271 79 R C -1.309 174.871 176.300 -0.198 0.000 1.028 79 R CA -0.817 55.121 56.100 -0.270 0.000 0.883 79 R CB 0.436 30.608 30.300 -0.213 0.000 1.250 79 R HN 0.310 nan 8.270 nan 0.000 0.465 80 H N -0.180 118.782 119.070 -0.180 0.000 2.562 80 H HA 0.194 4.750 4.556 0.000 0.000 0.352 80 H C 0.764 175.961 175.328 -0.219 0.000 1.125 80 H CA -0.670 55.273 56.048 -0.174 0.000 1.379 80 H CB 1.741 31.450 29.762 -0.088 0.000 1.464 80 H HN 0.300 nan 8.280 nan 0.000 0.563 81 V N 2.462 122.250 119.914 -0.210 0.000 2.469 81 V HA -0.196 3.925 4.120 0.000 0.000 0.251 81 V C 2.211 178.225 176.094 -0.134 0.000 1.064 81 V CA 2.263 64.381 62.300 -0.302 0.000 1.066 81 V CB -0.615 30.757 31.823 -0.752 0.000 0.667 81 V HN 1.058 nan 8.190 nan 0.000 0.461 82 G N -0.716 108.035 108.800 -0.082 0.000 2.920 82 G HA2 -0.047 3.913 3.960 0.000 0.000 0.208 82 G HA3 -0.047 3.913 3.960 0.000 0.000 0.208 82 G C 0.125 175.011 174.900 -0.022 0.000 1.159 82 G CA -0.130 44.985 45.100 0.026 0.000 0.784 82 G HN 0.445 nan 8.290 nan 0.000 0.535 83 D N 0.956 121.332 120.400 -0.039 0.000 2.374 83 D HA 0.182 4.822 4.640 0.000 0.000 0.240 83 D C 0.961 177.286 176.300 0.040 0.000 1.229 83 D CA -0.034 53.928 54.000 -0.064 0.000 0.895 83 D CB 1.315 41.972 40.800 -0.237 0.000 1.046 83 D HN 0.097 nan 8.370 nan 0.000 0.498 84 L N 1.663 122.973 121.223 0.146 0.000 2.728 84 L HA 0.220 4.560 4.340 0.000 0.000 0.235 84 L C 1.542 178.577 176.870 0.274 0.000 1.197 84 L CA -0.266 54.682 54.840 0.179 0.000 0.992 84 L CB -0.417 41.716 42.059 0.123 0.000 1.263 84 L HN 0.558 nan 8.230 nan 0.000 0.484 85 G N 1.021 109.976 108.800 0.257 0.000 2.523 85 G HA2 -0.258 3.702 3.960 0.000 0.000 0.271 85 G HA3 -0.258 3.702 3.960 0.000 0.000 0.271 85 G C -0.168 174.899 174.900 0.278 0.000 1.146 85 G CA -0.337 44.903 45.100 0.233 0.000 0.961 85 G HN 0.347 nan 8.290 nan 0.000 0.549 86 N N -0.299 118.522 118.700 0.202 0.000 2.277 86 N HA 0.605 5.346 4.740 0.000 0.000 0.286 86 N C -0.265 175.287 175.510 0.070 0.000 1.140 86 N CA 0.259 53.399 53.050 0.150 0.000 0.799 86 N CB 2.526 41.072 38.487 0.098 0.000 1.596 86 N HN 1.315 nan 8.380 nan 0.000 0.473 87 V N -1.495 118.421 119.914 0.004 0.000 2.994 87 V HA 0.809 4.929 4.120 0.000 0.000 0.318 87 V C -0.094 175.999 176.094 -0.002 0.000 1.085 87 V CA -0.430 61.815 62.300 -0.093 0.000 0.998 87 V CB 1.677 33.306 31.823 -0.323 0.000 1.063 87 V HN 0.622 nan 8.190 nan 0.000 0.447 88 T N 2.271 116.818 114.554 -0.011 0.000 2.809 88 T HA 0.796 5.146 4.350 0.000 0.000 0.284 88 T C -0.099 174.617 174.700 0.027 0.000 0.992 88 T CA 0.033 62.144 62.100 0.018 0.000 0.957 88 T CB 1.270 70.138 68.868 0.000 0.000 0.942 88 T HN 1.341 nan 8.240 nan 0.000 0.439 89 A N 3.165 126.032 122.820 0.079 0.000 2.306 89 A HA 0.682 5.002 4.320 0.000 0.000 0.314 89 A C 0.241 177.848 177.584 0.038 0.000 1.164 89 A CA -0.900 51.171 52.037 0.057 0.000 0.822 89 A CB 0.278 19.337 19.000 0.099 0.000 1.130 89 A HN 0.893 nan 8.150 nan 0.000 0.496 90 D N 1.032 121.443 120.400 0.018 0.000 2.440 90 D HA 0.260 4.900 4.640 0.000 0.000 0.269 90 D C 0.624 176.933 176.300 0.016 0.000 1.249 90 D CA -0.293 53.715 54.000 0.012 0.000 1.055 90 D CB 0.280 41.082 40.800 0.005 0.000 1.104 90 D HN 0.346 nan 8.370 nan 0.000 0.561 91 K N -1.205 119.201 120.400 0.011 0.000 2.574 91 K HA 0.043 4.364 4.320 0.000 0.000 0.193 91 K C 0.067 176.673 176.600 0.009 0.000 1.035 91 K CA 0.892 57.186 56.287 0.011 0.000 0.982 91 K CB -0.203 32.302 32.500 0.008 0.000 0.795 91 K HN 0.245 nan 8.250 nan 0.000 0.491 92 D N 0.128 120.532 120.400 0.006 0.000 2.338 92 D HA 0.137 4.777 4.640 0.000 0.000 0.208 92 D C 0.887 177.188 176.300 0.002 0.000 0.997 92 D CA 1.085 55.086 54.000 0.002 0.000 0.880 92 D CB 0.487 41.286 40.800 -0.002 0.000 0.980 92 D HN 0.357 nan 8.370 nan 0.000 0.509 93 G N -0.011 108.793 108.800 0.007 0.000 2.131 93 G HA2 -0.205 3.756 3.960 0.000 0.000 0.201 93 G HA3 -0.205 3.756 3.960 0.000 0.000 0.201 93 G C -0.099 174.791 174.900 -0.016 0.000 1.000 93 G CA -0.058 45.044 45.100 0.005 0.000 0.680 93 G HN 0.231 nan 8.290 nan 0.000 0.514 94 V N 0.719 120.625 119.914 -0.013 0.000 2.398 94 V HA 0.808 4.928 4.120 0.000 0.000 0.286 94 V C 0.562 176.639 176.094 -0.027 0.000 1.026 94 V CA -0.115 62.169 62.300 -0.027 0.000 0.868 94 V CB 1.613 33.424 31.823 -0.021 0.000 0.982 94 V HN 1.177 nan 8.190 nan 0.000 0.443 95 A N 3.381 126.170 122.820 -0.052 0.000 2.287 95 A HA 0.695 5.015 4.320 0.000 0.000 0.317 95 A C -0.709 176.829 177.584 -0.077 0.000 1.220 95 A CA -0.534 51.465 52.037 -0.064 0.000 0.835 95 A CB 0.595 19.536 19.000 -0.099 0.000 1.180 95 A HN 0.823 nan 8.150 nan 0.000 0.500 96 D N 1.808 122.176 120.400 -0.053 0.000 2.412 96 D HA 0.421 5.061 4.640 0.000 0.000 0.224 96 D C -0.337 175.937 176.300 -0.042 0.000 1.093 96 D CA 0.153 54.131 54.000 -0.036 0.000 0.850 96 D CB 1.356 42.153 40.800 -0.006 0.000 1.046 96 D HN 0.251 nan 8.370 nan 0.000 0.507 97 V N 2.286 122.162 119.914 -0.065 0.000 2.488 97 V HA 0.360 4.480 4.120 0.000 0.000 0.277 97 V C 0.532 176.661 176.094 0.058 0.000 1.046 97 V CA -0.062 62.200 62.300 -0.064 0.000 0.986 97 V CB 1.331 33.057 31.823 -0.161 0.000 0.989 97 V HN 0.545 nan 8.190 nan 0.000 0.475 98 S N 5.942 121.683 115.700 0.068 0.000 2.564 98 S HA 0.514 4.985 4.470 0.000 0.000 0.141 98 S C -0.673 173.988 174.600 0.101 0.000 1.474 98 S CA -0.522 57.745 58.200 0.110 0.000 1.236 98 S CB -0.228 63.011 63.200 0.064 0.000 1.481 98 S HN 0.524 nan 8.310 nan 0.000 0.397 99 I N 1.865 122.520 120.570 0.140 0.000 2.793 99 I HA 0.571 4.742 4.170 0.000 0.000 0.313 99 I C 0.162 176.369 176.117 0.150 0.000 0.998 99 I CA -0.759 60.628 61.300 0.145 0.000 1.140 99 I CB 1.775 39.894 38.000 0.199 0.000 1.327 99 I HN 0.476 nan 8.210 nan 0.000 0.491 100 E N 2.656 122.933 120.200 0.129 0.000 2.302 100 E HA 0.304 4.654 4.350 0.000 0.000 0.263 100 E C -1.862 174.808 176.600 0.117 0.000 0.897 100 E CA -0.522 55.952 56.400 0.123 0.000 0.809 100 E CB 1.564 31.314 29.700 0.083 0.000 1.270 100 E HN 0.537 nan 8.360 nan 0.000 0.410 101 D N 1.429 121.912 120.400 0.139 0.000 2.248 101 D HA 0.282 4.922 4.640 0.000 0.000 0.246 101 D C 0.375 176.737 176.300 0.103 0.000 1.027 101 D CA -0.340 53.731 54.000 0.118 0.000 0.853 101 D CB 1.698 42.580 40.800 0.136 0.000 1.243 101 D HN 0.327 nan 8.370 nan 0.000 0.462 102 S N 0.548 116.296 115.700 0.080 0.000 2.505 102 S HA 0.053 4.524 4.470 0.000 0.000 0.216 102 S C 1.491 176.136 174.600 0.074 0.000 1.018 102 S CA -0.200 58.040 58.200 0.068 0.000 0.911 102 S CB 0.278 63.506 63.200 0.048 0.000 0.818 102 S HN 0.301 nan 8.310 nan 0.000 0.497 103 V N 2.783 122.747 119.914 0.083 0.000 2.446 103 V HA 0.187 4.308 4.120 0.000 0.000 0.244 103 V C 1.245 177.443 176.094 0.172 0.000 1.039 103 V CA 0.823 63.192 62.300 0.114 0.000 1.045 103 V CB -0.678 31.184 31.823 0.065 0.000 0.681 103 V HN 0.658 nan 8.190 nan 0.000 0.459 104 I N -1.345 119.300 120.570 0.125 0.000 2.720 104 I HA 0.556 4.726 4.170 0.000 0.000 0.287 104 I C 0.066 176.263 176.117 0.134 0.000 1.090 104 I CA 0.562 61.943 61.300 0.135 0.000 1.384 104 I CB 1.030 39.095 38.000 0.109 0.000 1.420 104 I HN 0.032 nan 8.210 nan 0.000 0.575 105 S N 3.360 119.138 115.700 0.131 0.000 2.618 105 S HA 0.594 5.065 4.470 0.000 0.000 0.277 105 S C -0.149 174.472 174.600 0.035 0.000 1.138 105 S CA -0.887 57.366 58.200 0.088 0.000 0.844 105 S CB 1.505 64.760 63.200 0.092 0.000 1.127 105 S HN 0.715 nan 8.310 nan 0.000 0.474 106 L N 2.575 123.809 121.223 0.018 0.000 2.791 106 L HA 0.386 4.726 4.340 0.000 0.000 0.239 106 L C -0.062 176.806 176.870 -0.003 0.000 1.203 106 L CA -0.117 54.710 54.840 -0.022 0.000 1.002 106 L CB -0.216 41.838 42.059 -0.008 0.000 1.295 106 L HN 0.714 nan 8.230 nan 0.000 0.504 107 S N -2.017 113.695 115.700 0.020 0.000 2.565 107 S HA 0.745 5.215 4.470 0.000 0.000 0.274 107 S C -0.221 174.402 174.600 0.038 0.000 1.144 107 S CA -0.200 58.013 58.200 0.022 0.000 0.849 107 S CB 1.939 65.150 63.200 0.018 0.000 1.103 107 S HN 0.391 nan 8.310 nan 0.000 0.455 108 G N 1.854 110.675 108.800 0.035 0.000 2.632 108 G HA2 -0.162 3.798 3.960 0.000 0.000 0.224 108 G HA3 -0.162 3.798 3.960 0.000 0.000 0.224 108 G C 0.107 175.058 174.900 0.085 0.000 1.341 108 G CA 0.324 45.448 45.100 0.041 0.000 0.880 108 G HN 0.863 nan 8.290 nan 0.000 0.566 109 D N -0.379 120.075 120.400 0.089 0.000 2.133 109 D HA -0.124 4.516 4.640 0.000 0.000 0.195 109 D C 1.454 177.970 176.300 0.361 0.000 0.997 109 D CA 1.868 55.974 54.000 0.175 0.000 0.840 109 D CB -0.130 40.745 40.800 0.125 0.000 0.947 109 D HN 0.639 nan 8.370 nan 0.000 0.452 110 H N 0.016 119.150 119.070 0.106 0.000 2.538 110 H HA 0.160 4.716 4.556 0.000 0.000 0.286 110 H C 0.455 175.935 175.328 0.253 0.000 1.035 110 H CA -0.579 55.569 56.048 0.167 0.000 1.169 110 H CB 0.433 30.221 29.762 0.044 0.000 1.417 110 H HN -0.096 nan 8.280 nan 0.000 0.567 111 S N 1.851 117.707 115.700 0.260 0.000 2.515 111 S HA -0.009 4.462 4.470 0.000 0.000 0.285 111 S C 1.505 176.086 174.600 -0.032 0.000 1.265 111 S CA -0.524 57.730 58.200 0.090 0.000 1.079 111 S CB -0.087 63.131 63.200 0.029 0.000 0.877 111 S HN 0.526 nan 8.310 nan 0.000 0.493 112 I N 3.697 124.205 120.570 -0.102 0.000 3.793 112 I HA 0.355 4.525 4.170 0.000 0.000 0.315 112 I C 0.266 176.203 176.117 -0.299 0.000 1.275 112 I CA -0.207 60.932 61.300 -0.269 0.000 1.214 112 I CB -0.101 37.752 38.000 -0.246 0.000 1.018 112 I HN 0.464 nan 8.210 nan 0.000 0.439 113 I N 3.548 123.985 120.570 -0.221 0.000 2.533 113 I HA 0.159 4.329 4.170 0.000 0.000 0.284 113 I C 1.402 177.424 176.117 -0.157 0.000 1.109 113 I CA 1.210 62.402 61.300 -0.179 0.000 1.412 113 I CB 0.726 38.655 38.000 -0.118 0.000 1.396 113 I HN 0.567 nan 8.210 nan 0.000 0.543 114 G N 5.456 114.176 108.800 -0.133 0.000 2.175 114 G HA2 -0.219 3.742 3.960 0.000 0.000 0.244 114 G HA3 -0.219 3.742 3.960 0.000 0.000 0.244 114 G C 0.406 175.237 174.900 -0.114 0.000 0.982 114 G CA -0.321 44.718 45.100 -0.101 0.000 0.641 114 G HN 0.593 nan 8.290 nan 0.000 0.527 115 R N -0.484 119.911 120.500 -0.176 0.000 2.730 115 R HA 0.718 5.058 4.340 0.000 0.000 0.228 115 R C -0.470 175.767 176.300 -0.105 0.000 1.312 115 R CA -0.289 55.703 56.100 -0.180 0.000 1.093 115 R CB 0.568 30.650 30.300 -0.363 0.000 1.583 115 R HN 0.102 nan 8.270 nan 0.000 0.535 116 T N 1.613 116.129 114.554 -0.063 0.000 2.779 116 T HA 0.326 4.676 4.350 0.000 0.000 0.280 116 T C -0.992 173.704 174.700 -0.007 0.000 0.987 116 T CA -0.583 61.501 62.100 -0.026 0.000 0.966 116 T CB 1.075 69.937 68.868 -0.010 0.000 0.933 116 T HN 0.177 nan 8.240 nan 0.000 0.442 117 L N 5.380 126.596 121.223 -0.012 0.000 2.289 117 L HA 0.748 5.088 4.340 0.000 0.000 0.285 117 L C -1.003 175.849 176.870 -0.030 0.000 1.049 117 L CA -0.171 54.657 54.840 -0.019 0.000 0.804 117 L CB 0.868 42.937 42.059 0.016 0.000 1.195 117 L HN 0.417 nan 8.230 nan 0.000 0.428 118 V N 5.375 125.269 119.914 -0.034 0.000 2.735 118 V HA 0.521 4.641 4.120 0.000 0.000 0.310 118 V C -0.685 175.416 176.094 0.013 0.000 1.061 118 V CA -0.798 61.444 62.300 -0.097 0.000 0.913 118 V CB 1.959 33.579 31.823 -0.338 0.000 1.005 118 V HN 0.576 nan 8.190 nan 0.000 0.428 119 V N 4.348 124.256 119.914 -0.010 0.000 2.459 119 V HA 0.555 4.675 4.120 0.000 0.000 0.295 119 V C -0.289 175.753 176.094 -0.088 0.000 1.029 119 V CA -0.226 62.129 62.300 0.092 0.000 0.874 119 V CB 1.278 33.144 31.823 0.072 0.000 0.985 119 V HN 0.915 nan 8.190 nan 0.000 0.438 120 H N 3.599 122.706 119.070 0.061 0.000 2.517 120 H HA 0.311 4.867 4.556 0.000 0.000 0.346 120 H C 0.565 175.993 175.328 0.166 0.000 1.222 120 H CA -0.125 55.979 56.048 0.094 0.000 1.314 120 H CB 1.978 31.808 29.762 0.114 0.000 1.609 120 H HN 0.787 nan 8.280 nan 0.000 0.571 121 E N 0.939 121.314 120.200 0.292 0.000 2.051 121 E HA -0.030 4.320 4.350 0.000 0.000 0.189 121 E C -0.212 176.564 176.600 0.293 0.000 0.979 121 E CA 0.718 57.277 56.400 0.265 0.000 0.803 121 E CB 0.404 30.201 29.700 0.161 0.000 0.761 121 E HN 0.392 nan 8.360 nan 0.000 0.451 122 K N 0.229 120.760 120.400 0.219 0.000 2.106 122 K HA 0.470 4.791 4.320 0.000 0.000 0.246 122 K C -0.609 176.041 176.600 0.082 0.000 0.987 122 K CA -0.506 55.846 56.287 0.108 0.000 0.904 122 K CB 1.694 34.243 32.500 0.082 0.000 1.071 122 K HN 0.034 nan 8.250 nan 0.000 0.453 123 A N 1.347 124.168 122.820 0.001 0.000 2.371 123 A HA 0.036 4.356 4.320 0.000 0.000 0.257 123 A C -0.307 177.316 177.584 0.065 0.000 1.089 123 A CA -0.203 51.840 52.037 0.009 0.000 0.794 123 A CB 0.238 19.218 19.000 -0.033 0.000 1.029 123 A HN 0.696 nan 8.150 nan 0.000 0.488 124 D N 1.207 121.676 120.400 0.115 0.000 2.343 124 D HA 0.149 4.790 4.640 0.000 0.000 0.255 124 D C 0.066 176.444 176.300 0.131 0.000 1.187 124 D CA -0.209 53.895 54.000 0.173 0.000 0.875 124 D CB 0.895 41.892 40.800 0.329 0.000 1.136 124 D HN 0.502 nan 8.370 nan 0.000 0.469 125 D N 3.983 124.446 120.400 0.105 0.000 2.395 125 D HA -0.067 4.573 4.640 0.000 0.000 0.250 125 D C 0.952 177.309 176.300 0.095 0.000 1.203 125 D CA -0.287 53.759 54.000 0.077 0.000 0.872 125 D CB -0.866 39.964 40.800 0.050 0.000 0.941 125 D HN 0.534 nan 8.370 nan 0.000 0.504 126 L N -0.575 120.730 121.223 0.135 0.000 4.063 126 L HA -0.314 4.026 4.340 0.000 0.000 0.468 126 L C 1.743 178.646 176.870 0.054 0.000 1.118 126 L CA 0.402 55.293 54.840 0.085 0.000 0.814 126 L CB -2.040 40.037 42.059 0.029 0.000 1.754 126 L HN 0.493 nan 8.230 nan 0.000 0.897 127 G N -1.239 107.669 108.800 0.180 0.000 2.382 127 G HA2 -0.390 3.570 3.960 0.000 0.000 0.259 127 G HA3 -0.390 3.570 3.960 0.000 0.000 0.259 127 G C 0.953 175.877 174.900 0.040 0.000 1.009 127 G CA 0.700 45.875 45.100 0.125 0.000 0.625 127 G HN 0.401 nan 8.290 nan 0.000 0.541 128 K N 1.422 121.837 120.400 0.024 0.000 2.589 128 K HA 0.149 4.469 4.320 0.000 0.000 0.192 128 K C 2.203 178.811 176.600 0.014 0.000 1.029 128 K CA 0.827 57.119 56.287 0.009 0.000 1.031 128 K CB -0.664 31.838 32.500 0.003 0.000 0.821 128 K HN 0.509 nan 8.250 nan 0.000 0.502 129 G N 0.713 109.527 108.800 0.023 0.000 2.598 129 G HA2 -0.047 3.913 3.960 0.000 0.000 0.215 129 G HA3 -0.047 3.913 3.960 0.000 0.000 0.215 129 G C 1.222 176.128 174.900 0.010 0.000 1.131 129 G CA 0.637 45.747 45.100 0.017 0.000 0.785 129 G HN 0.388 nan 8.290 nan 0.000 0.539 130 G N -0.075 108.730 108.800 0.007 0.000 2.270 130 G HA2 -0.377 3.584 3.960 0.000 0.000 0.268 130 G HA3 -0.377 3.584 3.960 0.000 0.000 0.268 130 G C 0.583 175.484 174.900 0.002 0.000 0.982 130 G CA 0.508 45.610 45.100 0.003 0.000 0.628 130 G HN 0.774 nan 8.290 nan 0.000 0.544 131 N N 1.136 119.837 118.700 0.002 0.000 2.497 131 N HA 0.175 4.915 4.740 0.000 0.000 0.268 131 N C 1.246 176.753 175.510 -0.004 0.000 1.171 131 N CA 0.669 53.719 53.050 -0.001 0.000 0.948 131 N CB 0.774 39.261 38.487 -0.001 0.000 1.069 131 N HN 0.505 nan 8.380 nan 0.000 0.460 132 E N 2.185 122.383 120.200 -0.004 0.000 2.130 132 E HA -0.261 4.089 4.350 0.000 0.000 0.196 132 E C 0.717 177.310 176.600 -0.011 0.000 0.998 132 E CA 1.086 57.483 56.400 -0.006 0.000 0.806 132 E CB 0.196 29.893 29.700 -0.004 0.000 0.738 132 E HN 0.597 nan 8.360 nan 0.000 0.459 133 E N 0.267 120.458 120.200 -0.015 0.000 2.072 133 E HA -0.151 4.199 4.350 0.000 0.000 0.191 133 E C 2.033 178.607 176.600 -0.043 0.000 0.985 133 E CA 0.949 57.333 56.400 -0.027 0.000 0.801 133 E CB -0.297 29.392 29.700 -0.019 0.000 0.750 133 E HN 0.153 nan 8.360 nan 0.000 0.452 134 S N -0.011 115.673 115.700 -0.027 0.000 2.374 134 S HA -0.168 4.303 4.470 0.000 0.000 0.227 134 S C 1.879 176.468 174.600 -0.018 0.000 1.037 134 S CA 2.328 60.514 58.200 -0.024 0.000 1.024 134 S CB -0.506 62.696 63.200 0.004 0.000 0.861 134 S HN 0.472 nan 8.310 nan 0.000 0.456 135 T N -1.039 113.513 114.554 -0.004 0.000 3.163 135 T HA 0.165 4.516 4.350 0.000 0.000 0.260 135 T C 1.174 175.889 174.700 0.025 0.000 1.156 135 T CA 0.793 62.903 62.100 0.016 0.000 1.072 135 T CB -0.154 68.715 68.868 0.002 0.000 0.937 135 T HN 0.588 nan 8.240 nan 0.000 0.528 136 E N 1.068 121.243 120.200 -0.040 0.000 2.280 136 E HA 0.040 4.390 4.350 0.000 0.000 0.197 136 E C 2.231 178.662 176.600 -0.282 0.000 0.913 136 E CA 0.972 57.333 56.400 -0.066 0.000 0.995 136 E CB 0.294 29.945 29.700 -0.083 0.000 0.991 136 E HN 0.586 nan 8.360 nan 0.000 0.484 137 T N -2.877 111.463 114.554 -0.357 0.000 2.971 137 T HA 0.275 4.625 4.350 0.000 0.000 0.252 137 T C 1.506 175.876 174.700 -0.551 0.000 1.022 137 T CA 0.596 62.408 62.100 -0.480 0.000 0.980 137 T CB 0.902 69.642 68.868 -0.214 0.000 1.044 137 T HN 0.317 nan 8.240 nan 0.000 0.501 138 G N 2.653 111.197 108.800 -0.427 0.000 2.153 138 G HA2 -0.310 3.651 3.960 0.000 0.000 0.252 138 G HA3 -0.310 3.651 3.960 0.000 0.000 0.252 138 G C 0.241 175.109 174.900 -0.054 0.000 0.994 138 G CA 0.066 45.057 45.100 -0.181 0.000 0.698 138 G HN 0.712 nan 8.290 nan 0.000 0.521 139 N N -2.047 116.614 118.700 -0.065 0.000 2.714 139 N HA -0.235 4.505 4.740 0.000 0.000 0.253 139 N C 1.121 176.642 175.510 0.017 0.000 1.024 139 N CA 1.242 54.285 53.050 -0.011 0.000 0.726 139 N CB -1.245 37.245 38.487 0.005 0.000 0.908 139 N HN 1.555 nan 8.380 nan 0.000 0.542 140 A N -0.095 122.724 122.820 -0.001 0.000 2.302 140 A HA 0.482 4.802 4.320 0.000 0.000 0.219 140 A C 1.510 179.181 177.584 0.145 0.000 1.243 140 A CA 1.070 53.114 52.037 0.011 0.000 0.856 140 A CB -0.215 18.657 19.000 -0.215 0.000 0.893 140 A HN 1.135 nan 8.150 nan 0.000 0.491 141 G N 0.026 108.913 108.800 0.145 0.000 2.645 141 G HA2 -0.129 3.831 3.960 0.000 0.000 0.246 141 G HA3 -0.129 3.831 3.960 0.000 0.000 0.246 141 G C 0.355 175.423 174.900 0.280 0.000 1.322 141 G CA 0.004 45.211 45.100 0.179 0.000 0.898 141 G HN 1.676 nan 8.290 nan 0.000 0.573 142 S N -0.615 115.200 115.700 0.192 0.000 2.608 142 S HA 0.573 5.044 4.470 0.000 0.000 0.261 142 S C 0.474 175.113 174.600 0.066 0.000 1.314 142 S CA 0.026 58.310 58.200 0.139 0.000 0.992 142 S CB 1.049 64.289 63.200 0.068 0.000 0.935 142 S HN 0.812 nan 8.310 nan 0.000 0.564 143 R N 1.157 121.609 120.500 -0.081 0.000 2.248 143 R HA 0.293 4.634 4.340 0.000 0.000 0.337 143 R C 0.612 176.818 176.300 -0.156 0.000 1.106 143 R CA -0.253 55.677 56.100 -0.283 0.000 0.959 143 R CB 0.053 30.180 30.300 -0.288 0.000 1.075 143 R HN 0.610 nan 8.270 nan 0.000 0.480 144 L N 1.324 122.464 121.223 -0.137 0.000 2.109 144 L HA 0.083 4.423 4.340 0.000 0.000 0.207 144 L C 0.946 177.761 176.870 -0.092 0.000 1.086 144 L CA 0.794 55.579 54.840 -0.091 0.000 0.760 144 L CB -0.153 41.851 42.059 -0.091 0.000 0.910 144 L HN 0.612 nan 8.230 nan 0.000 0.437 145 A N -1.162 121.592 122.820 -0.109 0.000 2.612 145 A HA 0.628 4.948 4.320 0.000 0.000 0.293 145 A C -1.164 176.368 177.584 -0.087 0.000 1.075 145 A CA -0.444 51.544 52.037 -0.082 0.000 0.680 145 A CB 1.361 20.324 19.000 -0.061 0.000 1.279 145 A HN 0.254 nan 8.150 nan 0.000 0.411 146 c N -1.275 117.286 118.600 -0.065 0.000 3.306 146 c HA 1.031 5.601 4.570 0.000 0.000 0.335 146 c C -0.030 174.041 174.090 -0.032 0.000 1.382 146 c CA -0.126 56.167 56.329 -0.061 0.000 1.254 146 c CB 1.186 43.633 42.510 -0.106 0.000 1.555 146 c HN 2.490 nan 8.230 nan 0.000 0.463 147 G N 0.015 108.804 108.800 -0.019 0.000 2.755 147 G HA2 0.593 4.553 3.960 0.000 0.000 0.297 147 G HA3 0.593 4.553 3.960 0.000 0.000 0.297 147 G C -1.608 173.288 174.900 -0.007 0.000 1.441 147 G CA -0.465 44.631 45.100 -0.008 0.000 0.964 147 G HN 1.260 nan 8.290 nan 0.000 0.540 148 V N 2.790 122.697 119.914 -0.012 0.000 2.508 148 V HA 0.198 4.318 4.120 0.000 0.000 0.281 148 V C 0.815 176.895 176.094 -0.022 0.000 1.041 148 V CA -0.209 62.078 62.300 -0.022 0.000 1.016 148 V CB 0.794 32.605 31.823 -0.021 0.000 0.984 148 V HN 0.532 nan 8.190 nan 0.000 0.478 149 I N 4.927 125.468 120.570 -0.048 0.000 2.533 149 I HA 0.401 4.571 4.170 0.000 0.000 0.284 149 I C 0.980 177.059 176.117 -0.063 0.000 1.109 149 I CA 0.619 61.883 61.300 -0.059 0.000 1.412 149 I CB 0.472 38.365 38.000 -0.178 0.000 1.396 149 I HN 0.715 nan 8.210 nan 0.000 0.543 150 G N 6.180 114.962 108.800 -0.030 0.000 2.569 150 G HA2 0.680 4.640 3.960 0.000 0.000 0.300 150 G HA3 0.680 4.640 3.960 0.000 0.000 0.300 150 G C -0.746 174.145 174.900 -0.016 0.000 1.269 150 G CA -0.855 44.229 45.100 -0.027 0.000 0.959 150 G HN 0.469 nan 8.290 nan 0.000 0.478 151 I N 1.118 121.679 120.570 -0.015 0.000 2.556 151 I HA 0.412 4.582 4.170 0.000 0.000 0.284 151 I C 0.827 176.950 176.117 0.009 0.000 1.114 151 I CA 0.162 61.461 61.300 -0.002 0.000 1.418 151 I CB 1.243 39.240 38.000 -0.004 0.000 1.394 151 I HN 0.531 nan 8.210 nan 0.000 0.552 152 A N 6.109 128.942 122.820 0.022 0.000 2.384 152 A HA 0.590 4.911 4.320 0.000 0.000 0.312 152 A C -0.552 177.051 177.584 0.032 0.000 1.113 152 A CA -0.593 51.459 52.037 0.024 0.000 0.779 152 A CB 1.585 20.599 19.000 0.024 0.000 1.307 152 A HN 0.703 nan 8.150 nan 0.000 0.436 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 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