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 2o6c_1_A DATA FIRST_RESID 28 DATA SEQUENCE FDEFPIGEDR DVGPLHVGGV YFQPVEXHPA PGAQPSKEEA DCHIEADIHA DATA SEQUENCE NEAGKDLGYG VGDFVPYLRV VAFLQKHGSE KVQKVXFAPX NAGDGPHYGA DATA SEQUENCE NVKFEEGLGT YKVRFEIAAP SHDEYSLHID EQTGVSGRFW SEPLVAEWDD DATA SEQUENCE FEWKGPQW 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 28 F HA 0.000 nan 4.527 nan 0.000 0.279 28 F C 0.000 175.617 175.800 -0.304 0.000 0.967 28 F CA 0.000 57.845 58.000 -0.258 0.000 1.383 28 F CB 0.000 38.790 39.000 -0.351 0.000 1.145 29 D N 2.417 122.728 120.400 -0.147 0.000 2.371 29 D HA 0.251 4.890 4.640 -0.001 0.000 0.256 29 D C -0.288 175.772 176.300 -0.400 0.000 1.193 29 D CA 0.280 54.093 54.000 -0.312 0.000 0.881 29 D CB 1.032 41.744 40.800 -0.147 0.000 1.143 29 D HN 0.732 nan 8.370 nan 0.000 0.473 30 E N 1.268 121.120 120.200 -0.580 0.000 2.212 30 E HA 0.575 4.924 4.350 -0.001 0.000 0.268 30 E C -1.063 175.168 176.600 -0.614 0.000 0.902 30 E CA -0.873 55.321 56.400 -0.342 0.000 0.779 30 E CB 1.264 30.846 29.700 -0.197 0.000 1.172 30 E HN 0.106 nan 8.360 nan 0.000 0.409 31 F N 1.863 121.782 119.950 -0.051 0.000 2.508 31 F HA 0.413 4.940 4.527 -0.001 0.000 0.325 31 F C -2.133 173.699 175.800 0.054 0.000 1.090 31 F CA -2.580 55.356 58.000 -0.106 0.000 0.945 31 F CB 1.890 40.610 39.000 -0.466 0.000 1.156 31 F HN 0.323 nan 8.300 nan 0.000 0.463 32 P HA 0.278 nan 4.420 nan 0.000 0.278 32 P C 0.461 177.966 177.300 0.343 0.000 1.238 32 P CA -0.100 63.141 63.100 0.234 0.000 0.794 32 P CB 1.724 33.511 31.700 0.146 0.000 0.955 33 I N 0.213 120.791 120.570 0.013 0.000 2.585 33 I HA 0.169 4.338 4.170 -0.001 0.000 0.254 33 I C 1.382 177.283 176.117 -0.361 0.000 1.129 33 I CA 1.138 62.282 61.300 -0.259 0.000 1.455 33 I CB -0.113 37.358 38.000 -0.881 0.000 1.111 33 I HN 0.569 nan 8.210 nan 0.000 0.433 34 G N 0.128 108.602 108.800 -0.542 0.000 2.321 34 G HA2 0.097 4.056 3.960 -0.001 0.000 0.296 34 G HA3 0.097 4.056 3.960 -0.001 0.000 0.296 34 G C -1.445 173.457 174.900 0.004 0.000 1.287 34 G CA -0.694 44.229 45.100 -0.296 0.000 0.846 34 G HN 0.026 nan 8.290 nan 0.000 0.508 35 E N 0.116 120.510 120.200 0.323 0.000 2.413 35 E HA 0.229 4.579 4.350 -0.001 0.000 0.263 35 E C -0.439 176.413 176.600 0.421 0.000 1.015 35 E CA -0.299 56.290 56.400 0.315 0.000 0.916 35 E CB 0.385 30.240 29.700 0.259 0.000 0.947 35 E HN 0.275 nan 8.360 nan 0.000 0.440 36 D N 2.833 123.389 120.400 0.260 0.000 2.423 36 D HA 0.077 4.717 4.640 -0.001 0.000 0.238 36 D C -0.200 176.158 176.300 0.096 0.000 1.142 36 D CA 0.448 54.560 54.000 0.188 0.000 0.884 36 D CB 0.565 41.434 40.800 0.115 0.000 1.199 36 D HN 0.227 nan 8.370 nan 0.000 0.438 37 R N 1.470 121.949 120.500 -0.035 0.000 2.778 37 R HA 0.468 4.807 4.340 -0.001 0.000 0.277 37 R C -0.717 175.483 176.300 -0.167 0.000 0.977 37 R CA -0.675 55.362 56.100 -0.104 0.000 0.950 37 R CB 1.267 31.456 30.300 -0.186 0.000 1.165 37 R HN 0.378 nan 8.270 nan 0.000 0.474 38 D N 1.217 121.573 120.400 -0.073 0.000 2.408 38 D HA 0.285 4.924 4.640 -0.001 0.000 0.243 38 D C -1.105 175.151 176.300 -0.073 0.000 1.075 38 D CA -0.245 53.741 54.000 -0.023 0.000 0.832 38 D CB 2.591 43.432 40.800 0.068 0.000 1.162 38 D HN 0.047 nan 8.370 nan 0.000 0.515 39 V N 2.801 122.649 119.914 -0.110 0.000 2.524 39 V HA 0.602 4.722 4.120 -0.001 0.000 0.297 39 V C 0.647 176.617 176.094 -0.206 0.000 1.035 39 V CA 0.631 62.835 62.300 -0.160 0.000 0.867 39 V CB 0.890 32.593 31.823 -0.199 0.000 1.004 39 V HN 0.833 nan 8.190 nan 0.000 0.426 40 G N 8.379 117.079 108.800 -0.167 0.000 2.611 40 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.301 40 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.301 40 G C -1.484 173.343 174.900 -0.122 0.000 1.233 40 G CA 0.374 45.371 45.100 -0.171 0.000 0.993 40 G HN 0.782 nan 8.290 nan 0.000 0.553 41 P HA 0.308 nan 4.420 nan 0.000 0.257 41 P C 0.222 177.485 177.300 -0.062 0.000 1.325 41 P CA 0.377 63.453 63.100 -0.040 0.000 0.850 41 P CB -0.089 31.645 31.700 0.056 0.000 1.324 42 L N 0.032 121.175 121.223 -0.132 0.000 2.346 42 L HA 0.458 4.797 4.340 -0.001 0.000 0.274 42 L C 0.000 176.885 176.870 0.024 0.000 1.007 42 L CA -1.097 53.695 54.840 -0.079 0.000 0.818 42 L CB 1.585 43.528 42.059 -0.193 0.000 1.284 42 L HN -0.067 nan 8.230 nan 0.000 0.424 43 H N 1.927 121.021 119.070 0.041 0.000 2.519 43 H HA 0.593 5.149 4.556 -0.001 0.000 0.316 43 H C -1.338 174.086 175.328 0.160 0.000 1.065 43 H CA -0.396 55.710 56.048 0.096 0.000 1.264 43 H CB 1.328 31.164 29.762 0.124 0.000 1.413 43 H HN 0.238 nan 8.280 nan 0.000 0.465 44 V N 5.093 124.880 119.914 -0.212 0.000 2.487 44 V HA 0.594 4.713 4.120 -0.001 0.000 0.298 44 V C 0.603 176.770 176.094 0.121 0.000 1.028 44 V CA -0.336 62.003 62.300 0.066 0.000 0.860 44 V CB 1.658 33.560 31.823 0.132 0.000 0.991 44 V HN 0.984 nan 8.190 nan 0.000 0.427 45 G N 2.162 111.138 108.800 0.293 0.000 2.453 45 G HA2 0.734 4.694 3.960 -0.001 0.000 0.323 45 G HA3 0.734 4.694 3.960 -0.001 0.000 0.323 45 G C -0.435 174.699 174.900 0.391 0.000 1.198 45 G CA -0.611 44.673 45.100 0.307 0.000 0.959 45 G HN 1.065 nan 8.290 nan 0.000 0.482 46 G N -0.763 108.136 108.800 0.166 0.000 2.666 46 G HA2 0.734 4.694 3.960 -0.001 0.000 0.303 46 G HA3 0.734 4.694 3.960 -0.001 0.000 0.303 46 G C -0.733 174.159 174.900 -0.014 0.000 1.412 46 G CA -0.182 44.961 45.100 0.071 0.000 0.979 46 G HN 1.534 nan 8.290 nan 0.000 0.507 47 V N 0.168 120.161 119.914 0.132 0.000 3.130 47 V HA 0.946 5.065 4.120 -0.001 0.000 0.310 47 V C -1.108 175.128 176.094 0.237 0.000 1.158 47 V CA -1.466 60.952 62.300 0.197 0.000 1.029 47 V CB 1.418 33.376 31.823 0.224 0.000 1.057 47 V HN 1.252 nan 8.190 nan 0.000 0.436 48 Y N 1.319 121.718 120.300 0.166 0.000 2.588 48 Y HA 0.967 5.517 4.550 -0.001 0.000 0.343 48 Y C -1.164 174.936 175.900 0.335 0.000 1.065 48 Y CA -1.935 56.185 58.100 0.034 0.000 1.038 48 Y CB 1.837 40.376 38.460 0.131 0.000 1.297 48 Y HN 1.052 nan 8.280 nan 0.000 0.467 49 F N -1.118 118.927 119.950 0.158 0.000 3.052 49 F HA 0.454 4.981 4.527 -0.001 0.000 0.323 49 F C -1.124 174.264 175.800 -0.686 0.000 1.178 49 F CA -1.693 56.210 58.000 -0.162 0.000 0.892 49 F CB 0.768 39.763 39.000 -0.008 0.000 1.416 49 F HN 0.736 nan 8.300 nan 0.000 0.488 50 Q N 0.961 120.165 119.800 -0.994 0.000 2.369 50 Q HA 0.350 4.690 4.340 -0.001 0.000 0.295 50 Q C -2.688 173.113 176.000 -0.332 0.000 1.075 50 Q CA -1.405 53.651 55.803 -1.246 0.000 0.941 50 Q CB -0.127 27.921 28.738 -1.151 0.000 1.260 50 Q HN 0.299 nan 8.270 nan 0.000 0.417 51 P HA -0.065 nan 4.420 nan 0.000 0.267 51 P C -0.626 176.633 177.300 -0.069 0.000 1.200 51 P CA -0.087 62.993 63.100 -0.033 0.000 0.772 51 P CB 0.667 32.393 31.700 0.044 0.000 0.855 52 V N -0.603 119.262 119.914 -0.082 0.000 3.166 52 V HA 0.647 4.767 4.120 -0.001 0.000 0.317 52 V C -0.170 175.869 176.094 -0.092 0.000 1.136 52 V CA -0.838 61.377 62.300 -0.142 0.000 1.035 52 V CB 1.803 33.459 31.823 -0.279 0.000 1.110 52 V HN 0.538 nan 8.190 nan 0.000 0.450 56 P HA 0.464 nan 4.420 nan 0.000 0.270 56 P C -0.867 176.331 177.300 -0.169 0.000 1.223 56 P CA -0.382 62.462 63.100 -0.427 0.000 0.785 56 P CB 0.700 32.205 31.700 -0.325 0.000 0.923 57 A N 2.796 125.559 122.820 -0.096 0.000 2.366 57 A HA 0.429 4.749 4.320 -0.001 0.000 0.272 57 A C -2.030 175.519 177.584 -0.059 0.000 1.135 57 A CA -1.180 50.824 52.037 -0.055 0.000 0.804 57 A CB -0.802 18.183 19.000 -0.026 0.000 1.064 57 A HN 0.451 nan 8.150 nan 0.000 0.499 58 P HA 0.102 nan 4.420 nan 0.000 0.261 58 P C 1.270 178.549 177.300 -0.035 0.000 1.203 58 P CA 0.654 63.728 63.100 -0.044 0.000 0.767 58 P CB 0.601 32.277 31.700 -0.040 0.000 0.785 59 G N 3.349 112.129 108.800 -0.033 0.000 2.475 59 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.220 59 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.220 59 G C 1.262 176.148 174.900 -0.022 0.000 1.125 59 G CA 0.812 45.897 45.100 -0.025 0.000 0.755 59 G HN 0.566 nan 8.290 nan 0.000 0.565 60 A N -0.659 122.146 122.820 -0.024 0.000 2.147 60 A HA 0.320 4.640 4.320 -0.001 0.000 0.211 60 A C 1.364 178.929 177.584 -0.032 0.000 1.160 60 A CA -0.000 52.022 52.037 -0.025 0.000 0.781 60 A CB 0.069 19.054 19.000 -0.025 0.000 0.842 60 A HN 0.461 nan 8.150 nan 0.000 0.475 61 Q N 1.298 121.077 119.800 -0.036 0.000 2.352 61 Q HA 0.263 4.603 4.340 -0.001 0.000 0.260 61 Q C -2.274 173.704 176.000 -0.036 0.000 0.976 61 Q CA -1.971 53.803 55.803 -0.047 0.000 0.881 61 Q CB 0.308 29.014 28.738 -0.054 0.000 1.235 61 Q HN 0.268 nan 8.270 nan 0.000 0.419 62 P HA -0.071 nan 4.420 nan 0.000 0.269 62 P C -0.364 176.930 177.300 -0.011 0.000 1.209 62 P CA -0.012 63.074 63.100 -0.023 0.000 0.776 62 P CB 0.629 32.311 31.700 -0.030 0.000 0.876 63 S N 1.485 117.186 115.700 0.001 0.000 2.587 63 S HA 0.031 4.500 4.470 -0.001 0.000 0.260 63 S C 1.383 175.993 174.600 0.016 0.000 1.353 63 S CA -0.273 57.932 58.200 0.007 0.000 0.995 63 S CB 0.516 63.724 63.200 0.013 0.000 0.912 63 S HN 0.537 nan 8.310 nan 0.000 0.568 64 K N 0.447 120.856 120.400 0.015 0.000 2.103 64 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 64 K C 1.716 178.347 176.600 0.051 0.000 1.048 64 K CA 1.912 58.213 56.287 0.023 0.000 0.930 64 K CB -0.290 32.214 32.500 0.006 0.000 0.716 64 K HN 0.711 nan 8.250 nan 0.000 0.444 65 E N 0.580 120.809 120.200 0.048 0.000 2.072 65 E HA -0.126 4.223 4.350 -0.001 0.000 0.190 65 E C 1.633 178.278 176.600 0.074 0.000 0.982 65 E CA 1.348 57.786 56.400 0.064 0.000 0.803 65 E CB 0.091 29.821 29.700 0.049 0.000 0.755 65 E HN 0.405 nan 8.360 nan 0.000 0.453 66 E N 0.394 120.628 120.200 0.057 0.000 2.299 66 E HA 0.142 4.492 4.350 -0.001 0.000 0.193 66 E C 0.451 177.090 176.600 0.063 0.000 0.998 66 E CA 0.220 56.654 56.400 0.057 0.000 0.851 66 E CB 0.187 29.908 29.700 0.035 0.000 0.795 66 E HN 0.150 nan 8.360 nan 0.000 0.492 67 A N 1.409 124.264 122.820 0.058 0.000 2.366 67 A HA -0.004 4.315 4.320 -0.001 0.000 0.249 67 A C 0.542 178.202 177.584 0.127 0.000 1.084 67 A CA -0.177 51.889 52.037 0.049 0.000 0.794 67 A CB 0.398 19.412 19.000 0.024 0.000 1.034 67 A HN -0.037 nan 8.150 nan 0.000 0.491 68 D N -0.996 119.465 120.400 0.102 0.000 2.201 68 D HA 0.098 4.738 4.640 -0.001 0.000 0.209 68 D C 0.764 177.296 176.300 0.388 0.000 0.961 68 D CA 1.924 56.077 54.000 0.254 0.000 0.861 68 D CB 0.051 40.895 40.800 0.073 0.000 0.997 68 D HN 0.817 nan 8.370 nan 0.000 0.486 69 C N -1.857 117.538 119.300 0.157 0.000 3.284 69 C HA 0.628 5.087 4.460 -0.001 0.000 0.348 69 C C -0.774 174.189 174.990 -0.044 0.000 1.448 69 C CA -1.024 58.117 59.018 0.205 0.000 1.223 69 C CB 1.392 29.406 27.740 0.456 0.000 1.588 69 C HN 0.246 nan 8.230 nan 0.000 0.451 70 H N -0.151 118.744 119.070 -0.292 0.000 2.466 70 H HA 0.847 5.402 4.556 -0.001 0.000 0.338 70 H C -0.842 174.142 175.328 -0.573 0.000 1.091 70 H CA -0.439 55.315 56.048 -0.490 0.000 1.207 70 H CB 0.953 30.286 29.762 -0.715 0.000 1.466 70 H HN 0.722 nan 8.280 nan 0.000 0.493 71 I N 3.711 123.766 120.570 -0.859 0.000 2.530 71 I HA 0.305 4.475 4.170 -0.001 0.000 0.297 71 I C -0.464 175.220 176.117 -0.721 0.000 1.011 71 I CA -0.702 60.277 61.300 -0.535 0.000 1.107 71 I CB 1.942 39.786 38.000 -0.260 0.000 1.285 71 I HN 0.636 nan 8.210 nan 0.000 0.436 72 E N 4.809 124.839 120.200 -0.284 0.000 2.314 72 E HA 0.731 5.080 4.350 -0.001 0.000 0.272 72 E C -1.776 174.924 176.600 0.167 0.000 0.884 72 E CA -0.867 55.440 56.400 -0.154 0.000 0.753 72 E CB 2.193 31.792 29.700 -0.169 0.000 1.213 72 E HN 0.679 nan 8.360 nan 0.000 0.432 73 A N 3.847 126.817 122.820 0.251 0.000 2.271 73 A HA 0.358 4.678 4.320 -0.001 0.000 0.317 73 A C -0.923 176.923 177.584 0.437 0.000 1.245 73 A CA -0.718 51.538 52.037 0.364 0.000 0.857 73 A CB 1.110 20.154 19.000 0.072 0.000 1.175 73 A HN 0.652 nan 8.150 nan 0.000 0.512 74 D N 2.217 122.873 120.400 0.427 0.000 2.280 74 D HA 0.557 5.196 4.640 -0.001 0.000 0.243 74 D C -0.655 175.892 176.300 0.413 0.000 1.129 74 D CA 0.266 54.525 54.000 0.432 0.000 0.848 74 D CB 0.533 41.586 40.800 0.422 0.000 1.107 74 D HN 0.413 nan 8.370 nan 0.000 0.471 75 I N 3.612 124.363 120.570 0.301 0.000 2.468 75 I HA 0.285 4.454 4.170 -0.001 0.000 0.285 75 I C -0.766 175.247 176.117 -0.175 0.000 1.039 75 I CA -0.694 60.697 61.300 0.151 0.000 1.074 75 I CB 1.561 39.644 38.000 0.138 0.000 1.228 75 I HN 0.355 nan 8.210 nan 0.000 0.436 76 H N 3.248 122.427 119.070 0.182 0.000 2.821 76 H HA 0.682 5.237 4.556 -0.001 0.000 0.373 76 H C -0.178 175.181 175.328 0.051 0.000 1.165 76 H CA -0.655 55.466 56.048 0.121 0.000 1.154 76 H CB 1.839 31.707 29.762 0.176 0.000 1.765 76 H HN 0.681 nan 8.280 nan 0.000 0.549 77 A N 1.934 124.812 122.820 0.096 0.000 2.477 77 A HA 0.247 4.566 4.320 -0.001 0.000 0.246 77 A C 0.314 177.966 177.584 0.113 0.000 1.078 77 A CA -0.425 51.639 52.037 0.045 0.000 0.770 77 A CB -0.400 18.628 19.000 0.047 0.000 1.011 77 A HN 0.826 nan 8.150 nan 0.000 0.494 78 N N 1.192 119.949 118.700 0.096 0.000 2.593 78 N HA 0.200 4.939 4.740 -0.001 0.000 0.304 78 N C 0.558 176.112 175.510 0.073 0.000 1.296 78 N CA -0.331 52.771 53.050 0.087 0.000 0.950 78 N CB 0.135 38.681 38.487 0.099 0.000 1.127 78 N HN 0.530 nan 8.380 nan 0.000 0.587 79 E N -0.671 119.562 120.200 0.056 0.000 2.118 79 E HA -0.181 4.169 4.350 -0.001 0.000 0.195 79 E C 1.614 178.247 176.600 0.056 0.000 0.992 79 E CA 1.654 58.085 56.400 0.051 0.000 0.804 79 E CB -0.564 29.158 29.700 0.037 0.000 0.741 79 E HN 0.700 nan 8.360 nan 0.000 0.458 80 A N 1.234 124.085 122.820 0.053 0.000 2.121 80 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 80 A C 2.387 180.019 177.584 0.080 0.000 1.154 80 A CA 1.394 53.462 52.037 0.052 0.000 0.679 80 A CB -0.753 18.268 19.000 0.036 0.000 0.795 80 A HN 0.318 nan 8.150 nan 0.000 0.458 81 G N -0.469 108.394 108.800 0.105 0.000 2.484 81 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.218 81 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.218 81 G C 1.499 176.521 174.900 0.202 0.000 1.130 81 G CA 0.924 46.136 45.100 0.187 0.000 0.784 81 G HN 0.566 nan 8.290 nan 0.000 0.543 82 K N 0.697 121.171 120.400 0.125 0.000 2.152 82 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 82 K C 1.649 178.276 176.600 0.045 0.000 1.048 82 K CA 1.395 57.735 56.287 0.088 0.000 0.933 82 K CB -0.078 32.459 32.500 0.062 0.000 0.721 82 K HN 0.231 nan 8.250 nan 0.000 0.447 83 D N 0.582 121.007 120.400 0.042 0.000 2.310 83 D HA -0.149 4.490 4.640 -0.001 0.000 0.212 83 D C 1.579 177.860 176.300 -0.031 0.000 0.965 83 D CA 0.822 54.828 54.000 0.009 0.000 0.879 83 D CB 0.160 40.972 40.800 0.020 0.000 0.921 83 D HN 0.297 nan 8.370 nan 0.000 0.510 84 L N -0.464 120.743 121.223 -0.026 0.000 2.592 84 L HA 0.140 4.479 4.340 -0.001 0.000 0.227 84 L C 1.488 178.183 176.870 -0.291 0.000 1.127 84 L CA 0.340 55.083 54.840 -0.162 0.000 0.884 84 L CB 0.302 42.312 42.059 -0.083 0.000 1.065 84 L HN 0.132 nan 8.230 nan 0.000 0.457 85 G N -1.411 107.283 108.800 -0.177 0.000 2.176 85 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.232 85 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.232 85 G C -0.010 174.772 174.900 -0.197 0.000 0.986 85 G CA -0.398 44.580 45.100 -0.204 0.000 0.643 85 G HN 0.189 nan 8.290 nan 0.000 0.522 86 Y N 0.986 121.313 120.300 0.044 0.000 2.326 86 Y HA 0.494 5.043 4.550 -0.001 0.000 0.333 86 Y C 1.442 177.382 175.900 0.066 0.000 1.240 86 Y CA 0.285 58.430 58.100 0.074 0.000 1.365 86 Y CB 0.801 39.313 38.460 0.087 0.000 1.289 86 Y HN 0.264 nan 8.280 nan 0.000 0.548 87 G N 1.158 110.110 108.800 0.254 0.000 2.390 87 G HA2 0.389 4.348 3.960 -0.001 0.000 0.270 87 G HA3 0.389 4.348 3.960 -0.001 0.000 0.270 87 G C -0.790 174.216 174.900 0.177 0.000 1.211 87 G CA -0.606 44.594 45.100 0.166 0.000 0.842 87 G HN 0.496 nan 8.290 nan 0.000 0.519 88 V N 2.330 122.321 119.914 0.128 0.000 2.585 88 V HA 0.426 4.546 4.120 -0.001 0.000 0.296 88 V C 1.640 177.795 176.094 0.101 0.000 1.035 88 V CA 1.596 63.962 62.300 0.110 0.000 1.084 88 V CB 0.574 32.442 31.823 0.075 0.000 0.953 88 V HN 1.681 nan 8.190 nan 0.000 0.483 89 G N 3.540 112.407 108.800 0.113 0.000 2.195 89 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.246 89 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.246 89 G C -0.042 174.991 174.900 0.223 0.000 0.984 89 G CA 0.059 45.221 45.100 0.104 0.000 0.633 89 G HN 0.674 nan 8.290 nan 0.000 0.525 90 D N 0.048 120.595 120.400 0.245 0.000 2.362 90 D HA 0.459 5.098 4.640 -0.001 0.000 0.242 90 D C 0.601 177.110 176.300 0.348 0.000 1.132 90 D CA -0.470 53.715 54.000 0.309 0.000 0.907 90 D CB 0.543 41.502 40.800 0.264 0.000 1.195 90 D HN 0.123 nan 8.370 nan 0.000 0.429 91 F N 1.486 121.551 119.950 0.193 0.000 2.563 91 F HA 0.121 4.647 4.527 -0.001 0.000 0.363 91 F C -0.203 175.568 175.800 -0.050 0.000 1.123 91 F CA -0.299 57.643 58.000 -0.096 0.000 1.307 91 F CB 0.507 39.471 39.000 -0.060 0.000 1.115 91 F HN -0.021 nan 8.300 nan 0.000 0.592 92 V N 8.459 127.796 119.914 -0.962 0.000 2.294 92 V HA 0.307 4.426 4.120 -0.001 0.000 0.272 92 V C -1.971 173.572 176.094 -0.918 0.000 1.027 92 V CA -1.438 60.393 62.300 -0.781 0.000 0.823 92 V CB 0.602 32.053 31.823 -0.621 0.000 1.030 92 V HN 0.665 nan 8.190 nan 0.000 0.457 93 P HA 0.361 nan 4.420 nan 0.000 0.281 93 P C -0.413 176.904 177.300 0.029 0.000 1.281 93 P CA -0.269 62.676 63.100 -0.258 0.000 0.811 93 P CB 0.715 32.395 31.700 -0.033 0.000 1.154 94 Y N -4.403 115.926 120.300 0.047 0.000 4.907 94 Y HA -0.235 4.315 4.550 -0.001 0.000 0.246 94 Y C 0.725 176.586 175.900 -0.065 0.000 0.968 94 Y CA 0.150 58.242 58.100 -0.013 0.000 1.961 94 Y CB -2.426 35.956 38.460 -0.129 0.000 1.487 94 Y HN 0.155 nan 8.280 nan 0.000 0.575 95 L N 0.715 121.989 121.223 0.085 0.000 2.468 95 L HA 0.422 4.761 4.340 -0.001 0.000 0.254 95 L C 0.710 177.510 176.870 -0.117 0.000 1.171 95 L CA -0.442 54.344 54.840 -0.090 0.000 0.809 95 L CB 0.698 42.621 42.059 -0.225 0.000 1.155 95 L HN 0.042 nan 8.230 nan 0.000 0.473 96 R N 0.737 121.155 120.500 -0.137 0.000 2.388 96 R HA 0.522 4.861 4.340 -0.001 0.000 0.314 96 R C -1.407 174.792 176.300 -0.170 0.000 0.959 96 R CA -0.492 55.545 56.100 -0.104 0.000 0.851 96 R CB 1.794 32.063 30.300 -0.051 0.000 1.168 96 R HN 0.275 nan 8.270 nan 0.000 0.472 97 V N 3.975 123.746 119.914 -0.239 0.000 2.459 97 V HA 0.491 4.610 4.120 -0.001 0.000 0.295 97 V C -0.235 175.633 176.094 -0.377 0.000 1.029 97 V CA -0.786 61.315 62.300 -0.333 0.000 0.874 97 V CB 2.028 33.574 31.823 -0.463 0.000 0.985 97 V HN 0.402 nan 8.190 nan 0.000 0.438 98 V N 3.259 122.910 119.914 -0.439 0.000 2.709 98 V HA 0.860 4.979 4.120 -0.001 0.000 0.308 98 V C 0.108 175.770 176.094 -0.720 0.000 1.062 98 V CA -0.573 61.386 62.300 -0.569 0.000 0.901 98 V CB 1.977 33.560 31.823 -0.400 0.000 1.003 98 V HN 1.014 nan 8.190 nan 0.000 0.425 99 A N 3.915 126.191 122.820 -0.907 0.000 2.340 99 A HA 0.949 5.269 4.320 -0.001 0.000 0.331 99 A C -1.281 175.950 177.584 -0.588 0.000 1.140 99 A CA -0.344 51.379 52.037 -0.524 0.000 0.801 99 A CB 0.842 19.579 19.000 -0.439 0.000 1.234 99 A HN 0.626 nan 8.150 nan 0.000 0.469 100 F N 1.200 121.162 119.950 0.020 0.000 2.493 100 F HA 0.554 5.081 4.527 -0.001 0.000 0.329 100 F C -0.225 175.632 175.800 0.096 0.000 1.126 100 F CA -0.360 57.663 58.000 0.038 0.000 0.937 100 F CB 1.884 40.903 39.000 0.032 0.000 1.146 100 F HN 0.322 nan 8.300 nan 0.000 0.442 101 L N 3.543 124.914 121.223 0.247 0.000 2.341 101 L HA 0.610 4.949 4.340 -0.001 0.000 0.278 101 L C -0.736 176.368 176.870 0.389 0.000 1.005 101 L CA -0.666 54.355 54.840 0.302 0.000 0.818 101 L CB 2.047 44.199 42.059 0.154 0.000 1.259 101 L HN 0.601 nan 8.230 nan 0.000 0.418 102 Q N 3.614 123.689 119.800 0.458 0.000 2.269 102 Q HA 0.270 4.609 4.340 -0.001 0.000 0.263 102 Q C -1.111 175.025 176.000 0.227 0.000 0.983 102 Q CA -0.748 55.249 55.803 0.322 0.000 0.777 102 Q CB 2.369 31.232 28.738 0.208 0.000 1.273 102 Q HN 0.493 nan 8.270 nan 0.000 0.440 103 K N 2.877 123.247 120.400 -0.049 0.000 2.382 103 K HA 0.083 4.403 4.320 -0.001 0.000 0.275 103 K C -0.606 175.952 176.600 -0.071 0.000 1.009 103 K CA -0.121 55.862 56.287 -0.506 0.000 0.970 103 K CB 0.501 32.639 32.500 -0.603 0.000 0.934 103 K HN 0.669 nan 8.250 nan 0.000 0.479 104 H N 1.453 120.395 119.070 -0.213 0.000 3.001 104 H HA -0.047 4.508 4.556 -0.001 0.000 0.334 104 H C 1.163 176.441 175.328 -0.084 0.000 1.034 104 H CA 0.765 56.756 56.048 -0.096 0.000 1.420 104 H CB 0.647 30.365 29.762 -0.073 0.000 1.405 104 H HN 1.031 nan 8.280 nan 0.000 0.593 105 G N 2.547 111.361 108.800 0.023 0.000 2.179 105 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.260 105 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.260 105 G C 0.309 175.210 174.900 0.001 0.000 0.977 105 G CA 0.482 45.583 45.100 0.002 0.000 0.641 105 G HN 0.693 nan 8.290 nan 0.000 0.533 106 S N -0.793 114.909 115.700 0.004 0.000 2.568 106 S HA 0.647 5.116 4.470 -0.001 0.000 0.302 106 S C 0.908 175.521 174.600 0.022 0.000 1.082 106 S CA 0.163 58.371 58.200 0.014 0.000 1.009 106 S CB 1.503 64.713 63.200 0.016 0.000 1.069 106 S HN 0.294 nan 8.310 nan 0.000 0.500 107 E N 1.457 121.672 120.200 0.026 0.000 2.472 107 E HA 0.121 4.470 4.350 -0.001 0.000 0.196 107 E C -0.301 176.326 176.600 0.045 0.000 1.033 107 E CA 0.081 56.497 56.400 0.027 0.000 0.886 107 E CB 0.301 30.012 29.700 0.018 0.000 0.944 107 E HN 0.455 nan 8.360 nan 0.000 0.492 108 K N 1.665 122.101 120.400 0.060 0.000 2.322 108 K HA 0.273 4.593 4.320 -0.001 0.000 0.283 108 K C -0.643 176.025 176.600 0.112 0.000 1.042 108 K CA -0.116 56.219 56.287 0.080 0.000 0.958 108 K CB 1.793 34.344 32.500 0.086 0.000 0.984 108 K HN -0.163 nan 8.250 nan 0.000 0.473 109 V N 3.793 123.778 119.914 0.119 0.000 2.487 109 V HA 0.148 4.268 4.120 -0.001 0.000 0.298 109 V C -0.349 175.846 176.094 0.169 0.000 1.028 109 V CA -0.911 61.489 62.300 0.166 0.000 0.860 109 V CB 1.571 33.493 31.823 0.166 0.000 0.991 109 V HN 0.715 nan 8.190 nan 0.000 0.427 110 Q N 3.377 123.278 119.800 0.168 0.000 2.256 110 Q HA 0.417 4.756 4.340 -0.001 0.000 0.254 110 Q C -0.393 175.635 176.000 0.047 0.000 0.916 110 Q CA -0.342 55.513 55.803 0.086 0.000 0.932 110 Q CB 2.005 30.760 28.738 0.029 0.000 1.207 110 Q HN 0.564 nan 8.270 nan 0.000 0.426 111 K N 2.606 122.988 120.400 -0.030 0.000 2.265 111 K HA 0.498 4.818 4.320 -0.001 0.000 0.267 111 K C -1.201 175.247 176.600 -0.254 0.000 0.994 111 K CA -0.351 55.789 56.287 -0.244 0.000 0.860 111 K CB 0.984 33.415 32.500 -0.115 0.000 1.099 111 K HN 0.384 nan 8.250 nan 0.000 0.448 115 A N 2.408 125.321 122.820 0.155 0.000 2.454 115 A HA 0.957 5.276 4.320 -0.001 0.000 0.302 115 A C -2.867 174.730 177.584 0.022 0.000 1.079 115 A CA -1.652 50.436 52.037 0.084 0.000 0.731 115 A CB 2.268 21.263 19.000 -0.009 0.000 1.299 115 A HN 0.292 nan 8.150 nan 0.000 0.413 119 A N 0.005 122.813 122.820 -0.021 0.000 2.414 119 A HA 0.835 5.154 4.320 -0.001 0.000 0.278 119 A C 1.261 178.840 177.584 -0.009 0.000 1.228 119 A CA 0.011 52.031 52.037 -0.028 0.000 0.857 119 A CB 0.020 19.043 19.000 0.037 0.000 1.389 119 A HN 0.593 nan 8.150 nan 0.000 0.452 120 G N -0.183 108.613 108.800 -0.007 0.000 2.479 120 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.220 120 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.220 120 G C 0.488 175.432 174.900 0.074 0.000 1.115 120 G CA 1.488 46.611 45.100 0.039 0.000 0.757 120 G HN 0.831 nan 8.290 nan 0.000 0.560 121 D N -0.407 120.071 120.400 0.130 0.000 2.388 121 D HA 0.365 5.005 4.640 -0.001 0.000 0.221 121 D C 1.111 177.434 176.300 0.038 0.000 1.133 121 D CA 0.367 54.403 54.000 0.060 0.000 0.831 121 D CB -0.126 40.682 40.800 0.013 0.000 0.962 121 D HN 0.568 nan 8.370 nan 0.000 0.502 122 G N 1.155 109.964 108.800 0.016 0.000 2.549 122 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.404 122 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.404 122 G C -2.983 171.848 174.900 -0.116 0.000 1.292 122 G CA -0.685 44.385 45.100 -0.049 0.000 0.935 122 G HN 0.165 nan 8.290 nan 0.000 0.512 123 P HA 0.467 nan 4.420 nan 0.000 0.279 123 P C -0.493 176.425 177.300 -0.637 0.000 1.239 123 P CA 0.492 63.176 63.100 -0.693 0.000 0.789 123 P CB 1.019 31.928 31.700 -1.319 0.000 0.933 124 H N -0.459 118.297 119.070 -0.523 0.000 2.933 124 H HA 0.592 5.147 4.556 -0.001 0.000 0.310 124 H C -1.564 173.610 175.328 -0.256 0.000 1.351 124 H CA -0.929 54.994 56.048 -0.208 0.000 1.137 124 H CB 0.400 30.180 29.762 0.030 0.000 1.853 124 H HN 0.174 nan 8.280 nan 0.000 0.539 125 Y N -0.151 120.313 120.300 0.273 0.000 2.341 125 Y HA 0.682 5.232 4.550 -0.001 0.000 0.337 125 Y C 0.694 176.647 175.900 0.087 0.000 1.014 125 Y CA 0.292 58.478 58.100 0.144 0.000 1.111 125 Y CB 2.128 40.732 38.460 0.240 0.000 1.194 125 Y HN 1.086 nan 8.280 nan 0.000 0.462 126 G N 0.457 109.184 108.800 -0.122 0.000 2.550 126 G HA2 0.778 4.738 3.960 -0.001 0.000 0.293 126 G HA3 0.778 4.738 3.960 -0.001 0.000 0.293 126 G C -2.082 172.296 174.900 -0.870 0.000 1.402 126 G CA -0.453 44.214 45.100 -0.721 0.000 0.784 126 G HN 0.821 nan 8.290 nan 0.000 0.482 127 A N -0.107 121.953 122.820 -1.267 0.000 2.589 127 A HA 0.726 5.046 4.320 -0.001 0.000 0.296 127 A C -1.134 175.996 177.584 -0.756 0.000 1.062 127 A CA -0.794 50.802 52.037 -0.736 0.000 0.686 127 A CB 1.503 20.216 19.000 -0.478 0.000 1.282 127 A HN 0.563 nan 8.150 nan 0.000 0.404 128 N N -0.021 118.512 118.700 -0.277 0.000 2.530 128 N HA 0.560 5.300 4.740 -0.001 0.000 0.273 128 N C -0.568 174.802 175.510 -0.235 0.000 1.173 128 N CA 0.197 53.155 53.050 -0.153 0.000 0.967 128 N CB 1.303 39.778 38.487 -0.020 0.000 1.109 128 N HN 0.494 nan 8.380 nan 0.000 0.453 129 V N 1.361 121.110 119.914 -0.275 0.000 3.049 129 V HA 0.432 4.551 4.120 -0.001 0.000 0.309 129 V C -0.248 175.627 176.094 -0.366 0.000 1.148 129 V CA -0.976 61.114 62.300 -0.351 0.000 0.990 129 V CB 2.538 34.039 31.823 -0.538 0.000 1.039 129 V HN 0.450 nan 8.190 nan 0.000 0.430 130 K N 1.724 121.916 120.400 -0.346 0.000 2.221 130 K HA 0.597 4.917 4.320 -0.001 0.000 0.258 130 K C -1.528 174.809 176.600 -0.437 0.000 0.944 130 K CA -0.465 55.669 56.287 -0.256 0.000 0.823 130 K CB 1.910 34.357 32.500 -0.088 0.000 1.113 130 K HN 0.483 nan 8.250 nan 0.000 0.431 131 F N 2.492 122.232 119.950 -0.349 0.000 2.377 131 F HA 0.109 4.636 4.527 -0.001 0.000 0.360 131 F C 1.420 177.210 175.800 -0.017 0.000 1.147 131 F CA -0.094 57.671 58.000 -0.391 0.000 1.170 131 F CB 0.595 39.075 39.000 -0.867 0.000 1.339 131 F HN 0.636 nan 8.300 nan 0.000 0.552 132 E N 1.529 121.817 120.200 0.146 0.000 2.209 132 E HA -0.191 4.159 4.350 -0.001 0.000 0.196 132 E C 0.854 177.598 176.600 0.240 0.000 0.993 132 E CA 1.128 57.630 56.400 0.170 0.000 0.819 132 E CB 0.068 29.833 29.700 0.108 0.000 0.745 132 E HN 0.682 nan 8.360 nan 0.000 0.477 133 E N 0.115 120.537 120.200 0.370 0.000 2.437 133 E HA 0.183 4.533 4.350 -0.001 0.000 0.195 133 E C 0.464 177.271 176.600 0.346 0.000 1.029 133 E CA -0.024 56.557 56.400 0.301 0.000 0.948 133 E CB 0.754 30.583 29.700 0.215 0.000 1.082 133 E HN 0.249 nan 8.360 nan 0.000 0.456 134 G N 1.465 110.529 108.800 0.439 0.000 2.645 134 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.239 134 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.239 134 G C -0.117 175.114 174.900 0.552 0.000 1.331 134 G CA -0.711 44.650 45.100 0.436 0.000 0.890 134 G HN 0.193 nan 8.290 nan 0.000 0.572 135 L N 1.301 122.675 121.223 0.253 0.000 2.485 135 L HA 0.493 4.832 4.340 -0.001 0.000 0.275 135 L C 1.393 178.314 176.870 0.084 0.000 1.207 135 L CA 1.153 56.002 54.840 0.014 0.000 0.855 135 L CB 0.024 41.955 42.059 -0.214 0.000 1.114 135 L HN 1.966 nan 8.230 nan 0.000 0.485 136 G N 1.444 110.278 108.800 0.056 0.000 2.352 136 G HA2 0.097 4.056 3.960 -0.001 0.000 0.283 136 G HA3 0.097 4.056 3.960 -0.001 0.000 0.283 136 G C -1.200 173.673 174.900 -0.045 0.000 1.308 136 G CA -0.836 44.242 45.100 -0.036 0.000 0.892 136 G HN 0.405 nan 8.290 nan 0.000 0.504 137 T N 0.778 115.198 114.554 -0.223 0.000 2.799 137 T HA 0.645 4.995 4.350 -0.001 0.000 0.286 137 T C -1.137 173.310 174.700 -0.420 0.000 0.973 137 T CA 0.251 62.138 62.100 -0.354 0.000 1.035 137 T CB 0.903 69.385 68.868 -0.643 0.000 0.932 137 T HN 0.392 nan 8.240 nan 0.000 0.469 138 Y N 1.156 121.386 120.300 -0.116 0.000 2.524 138 Y HA 0.491 5.041 4.550 -0.001 0.000 0.344 138 Y C 0.352 176.412 175.900 0.266 0.000 1.012 138 Y CA -1.287 56.907 58.100 0.158 0.000 1.068 138 Y CB 1.764 40.425 38.460 0.335 0.000 1.249 138 Y HN 0.465 nan 8.280 nan 0.000 0.468 139 K N 1.740 122.430 120.400 0.484 0.000 2.234 139 K HA 0.653 4.972 4.320 -0.001 0.000 0.282 139 K C -1.697 175.135 176.600 0.388 0.000 1.039 139 K CA -0.353 56.173 56.287 0.399 0.000 0.928 139 K CB 0.673 33.341 32.500 0.280 0.000 1.039 139 K HN 0.508 nan 8.250 nan 0.000 0.470 140 V N 5.356 125.477 119.914 0.346 0.000 2.444 140 V HA 0.411 4.531 4.120 -0.001 0.000 0.294 140 V C -0.561 175.653 176.094 0.200 0.000 1.022 140 V CA -0.807 61.661 62.300 0.281 0.000 0.850 140 V CB 1.356 33.294 31.823 0.191 0.000 0.992 140 V HN 0.802 nan 8.190 nan 0.000 0.426 141 R N 4.242 124.855 120.500 0.189 0.000 2.480 141 R HA 0.629 4.968 4.340 -0.001 0.000 0.306 141 R C -1.866 174.603 176.300 0.281 0.000 0.958 141 R CA -0.527 55.642 56.100 0.116 0.000 0.861 141 R CB 1.269 31.661 30.300 0.153 0.000 1.171 141 R HN 0.450 nan 8.270 nan 0.000 0.445 142 F N 2.392 122.356 119.950 0.024 0.000 2.427 142 F HA 0.397 4.923 4.527 -0.001 0.000 0.346 142 F C 0.165 175.935 175.800 -0.049 0.000 1.120 142 F CA -1.044 56.920 58.000 -0.059 0.000 1.033 142 F CB 1.837 40.818 39.000 -0.031 0.000 1.126 142 F HN 0.420 nan 8.300 nan 0.000 0.462 143 E N 4.316 124.613 120.200 0.162 0.000 2.158 143 E HA 0.512 4.861 4.350 -0.001 0.000 0.271 143 E C -0.922 175.695 176.600 0.029 0.000 0.911 143 E CA -0.468 56.002 56.400 0.117 0.000 0.767 143 E CB 2.332 32.166 29.700 0.223 0.000 1.120 143 E HN 0.432 nan 8.360 nan 0.000 0.405 144 I N 2.639 123.229 120.570 0.034 0.000 2.382 144 I HA 0.363 4.532 4.170 -0.001 0.000 0.285 144 I C -0.128 176.149 176.117 0.267 0.000 1.007 144 I CA -0.564 60.758 61.300 0.036 0.000 1.142 144 I CB 1.573 39.551 38.000 -0.035 0.000 1.289 144 I HN 0.454 nan 8.210 nan 0.000 0.453 145 A N 4.754 127.693 122.820 0.199 0.000 2.304 145 A HA 0.870 5.190 4.320 -0.001 0.000 0.301 145 A C 0.386 178.019 177.584 0.081 0.000 1.132 145 A CA -0.388 51.779 52.037 0.217 0.000 0.819 145 A CB 0.916 19.942 19.000 0.042 0.000 1.094 145 A HN 0.780 nan 8.150 nan 0.000 0.492 146 A N 2.272 124.878 122.820 -0.356 0.000 2.346 146 A HA 0.589 4.909 4.320 -0.001 0.000 0.255 146 A C -2.346 174.897 177.584 -0.569 0.000 1.113 146 A CA -1.074 50.433 52.037 -0.883 0.000 0.798 146 A CB -0.797 17.362 19.000 -1.402 0.000 1.073 146 A HN 0.610 nan 8.150 nan 0.000 0.502 147 P HA 0.139 nan 4.420 nan 0.000 0.269 147 P C -0.238 176.875 177.300 -0.311 0.000 1.215 147 P CA 0.020 62.870 63.100 -0.417 0.000 0.780 147 P CB 0.433 31.846 31.700 -0.478 0.000 0.898 148 S N 1.201 116.818 115.700 -0.137 0.000 2.566 148 S HA -0.085 4.385 4.470 -0.001 0.000 0.280 148 S C 1.416 175.985 174.600 -0.051 0.000 1.343 148 S CA -0.143 58.019 58.200 -0.064 0.000 1.036 148 S CB -0.172 63.025 63.200 -0.005 0.000 0.866 148 S HN 0.574 nan 8.310 nan 0.000 0.526 149 H N 1.853 120.866 119.070 -0.094 0.000 2.292 149 H HA -0.171 4.384 4.556 -0.001 0.000 0.292 149 H C 0.539 175.833 175.328 -0.056 0.000 1.100 149 H CA 2.156 58.160 56.048 -0.074 0.000 1.238 149 H CB 0.005 29.736 29.762 -0.051 0.000 1.355 149 H HN 0.573 nan 8.280 nan 0.000 0.484 150 D N 0.267 120.714 120.400 0.078 0.000 2.328 150 D HA -0.019 4.620 4.640 -0.001 0.000 0.226 150 D C 1.226 177.512 176.300 -0.023 0.000 1.066 150 D CA 0.225 54.239 54.000 0.024 0.000 0.861 150 D CB 0.152 40.995 40.800 0.072 0.000 0.912 150 D HN 0.477 nan 8.370 nan 0.000 0.521 151 E N -0.610 119.569 120.200 -0.036 0.000 2.489 151 E HA 0.078 4.428 4.350 -0.001 0.000 0.204 151 E C -0.284 176.262 176.600 -0.089 0.000 1.006 151 E CA -0.120 56.267 56.400 -0.023 0.000 0.936 151 E CB 1.076 30.812 29.700 0.060 0.000 1.002 151 E HN 0.261 nan 8.360 nan 0.000 0.488 152 Y N -0.770 119.358 120.300 -0.286 0.000 2.604 152 Y HA 0.312 4.862 4.550 -0.001 0.000 0.331 152 Y C -0.936 174.856 175.900 -0.179 0.000 1.158 152 Y CA -0.697 57.217 58.100 -0.309 0.000 1.056 152 Y CB 1.686 39.922 38.460 -0.374 0.000 1.330 152 Y HN -0.298 nan 8.280 nan 0.000 0.457 153 S N 3.125 118.621 115.700 -0.340 0.000 2.661 153 S HA 0.774 5.243 4.470 -0.001 0.000 0.285 153 S C -1.711 172.865 174.600 -0.040 0.000 1.138 153 S CA -0.883 57.243 58.200 -0.124 0.000 0.855 153 S CB 1.864 64.960 63.200 -0.173 0.000 1.136 153 S HN 0.515 nan 8.310 nan 0.000 0.484 154 L N 1.413 122.662 121.223 0.043 0.000 2.362 154 L HA 0.501 4.840 4.340 -0.001 0.000 0.271 154 L C -0.375 176.548 176.870 0.088 0.000 1.002 154 L CA -0.767 54.104 54.840 0.052 0.000 0.818 154 L CB 1.503 43.571 42.059 0.016 0.000 1.298 154 L HN 0.665 nan 8.230 nan 0.000 0.420 155 H N 3.518 122.537 119.070 -0.085 0.000 2.722 155 H HA 0.182 4.737 4.556 -0.001 0.000 0.328 155 H C 0.519 175.813 175.328 -0.057 0.000 1.067 155 H CA -0.052 55.954 56.048 -0.070 0.000 1.447 155 H CB 1.889 31.612 29.762 -0.065 0.000 1.469 155 H HN 0.598 nan 8.280 nan 0.000 0.544 156 I N -0.731 119.868 120.570 0.048 0.000 4.240 156 I HA 0.116 4.286 4.170 -0.001 0.000 0.331 156 I C 0.160 176.282 176.117 0.009 0.000 1.381 156 I CA -0.583 60.728 61.300 0.018 0.000 1.136 156 I CB 0.446 38.446 38.000 0.001 0.000 1.137 156 I HN 0.349 nan 8.210 nan 0.000 0.411 157 D N 2.081 122.486 120.400 0.008 0.000 2.382 157 D HA -0.107 4.533 4.640 -0.001 0.000 0.240 157 D C 0.902 177.210 176.300 0.013 0.000 1.146 157 D CA 0.049 54.050 54.000 0.001 0.000 0.897 157 D CB 1.812 42.606 40.800 -0.010 0.000 1.197 157 D HN 0.334 nan 8.370 nan 0.000 0.432 158 E N 0.966 121.170 120.200 0.007 0.000 2.085 158 E HA -0.328 4.021 4.350 -0.001 0.000 0.194 158 E C 1.914 178.521 176.600 0.011 0.000 0.994 158 E CA 1.773 58.177 56.400 0.007 0.000 0.801 158 E CB -0.094 29.608 29.700 0.004 0.000 0.743 158 E HN 0.536 nan 8.360 nan 0.000 0.453 159 Q N -0.424 119.384 119.800 0.014 0.000 2.046 159 Q HA -0.092 4.247 4.340 -0.001 0.000 0.200 159 Q C 2.031 178.047 176.000 0.027 0.000 0.975 159 Q CA 2.627 58.441 55.803 0.017 0.000 0.836 159 Q CB -0.257 28.490 28.738 0.015 0.000 0.896 159 Q HN 0.485 nan 8.270 nan 0.000 0.428 160 T N -3.946 110.640 114.554 0.053 0.000 2.985 160 T HA 0.384 4.733 4.350 -0.001 0.000 0.254 160 T C 0.837 175.580 174.700 0.072 0.000 1.021 160 T CA 0.053 62.201 62.100 0.080 0.000 0.957 160 T CB 0.317 69.297 68.868 0.187 0.000 1.047 160 T HN 0.239 nan 8.240 nan 0.000 0.511 161 G N 1.694 110.537 108.800 0.072 0.000 2.588 161 G HA2 0.528 4.488 3.960 -0.001 0.000 0.278 161 G HA3 0.528 4.488 3.960 -0.001 0.000 0.278 161 G C -0.193 174.706 174.900 -0.002 0.000 1.307 161 G CA -0.052 45.082 45.100 0.057 0.000 1.016 161 G HN 0.879 nan 8.290 nan 0.000 0.503 162 V N -2.631 117.274 119.914 -0.015 0.000 2.919 162 V HA 0.723 4.843 4.120 -0.001 0.000 0.316 162 V C 0.857 176.934 176.094 -0.028 0.000 1.077 162 V CA 0.219 62.495 62.300 -0.040 0.000 0.977 162 V CB 1.709 33.483 31.823 -0.082 0.000 1.039 162 V HN 1.037 nan 8.190 nan 0.000 0.441 163 S N 1.100 116.785 115.700 -0.025 0.000 2.524 163 S HA 0.394 4.864 4.470 -0.001 0.000 0.215 163 S C 0.907 175.497 174.600 -0.016 0.000 0.986 163 S CA 0.237 58.428 58.200 -0.014 0.000 0.911 163 S CB -0.175 63.022 63.200 -0.005 0.000 0.805 163 S HN 1.560 nan 8.310 nan 0.000 0.501 164 G N 1.505 110.285 108.800 -0.034 0.000 2.537 164 G HA2 0.684 4.644 3.960 -0.001 0.000 0.297 164 G HA3 0.684 4.644 3.960 -0.001 0.000 0.297 164 G C -0.559 174.301 174.900 -0.067 0.000 1.310 164 G CA -1.226 43.853 45.100 -0.035 0.000 1.027 164 G HN 0.698 nan 8.290 nan 0.000 0.505 165 R N -2.085 118.375 120.500 -0.066 0.000 2.734 165 R HA 0.501 4.841 4.340 -0.001 0.000 0.271 165 R C -1.527 174.717 176.300 -0.093 0.000 1.021 165 R CA -0.930 55.116 56.100 -0.090 0.000 0.893 165 R CB 0.755 31.061 30.300 0.010 0.000 1.244 165 R HN 0.286 nan 8.270 nan 0.000 0.464 166 F N 1.219 121.165 119.950 -0.006 0.000 2.450 166 F HA 0.247 4.773 4.527 -0.001 0.000 0.339 166 F C 0.513 176.277 175.800 -0.060 0.000 1.146 166 F CA -0.042 57.861 58.000 -0.160 0.000 1.267 166 F CB 0.464 39.221 39.000 -0.404 0.000 1.178 166 F HN 0.537 nan 8.300 nan 0.000 0.585 167 W N 1.573 123.026 121.300 0.254 0.000 2.202 167 W HA 0.481 5.141 4.660 -0.001 0.000 0.332 167 W C 0.879 177.469 176.519 0.118 0.000 1.263 167 W CA -0.360 57.067 57.345 0.136 0.000 1.223 167 W CB 0.183 29.702 29.460 0.098 0.000 1.128 167 W HN 0.456 nan 8.180 nan 0.000 0.573 168 S N 0.864 116.691 115.700 0.211 0.000 2.398 168 S HA -0.041 4.429 4.470 -0.001 0.000 0.220 168 S C 0.415 175.106 174.600 0.153 0.000 1.046 168 S CA 0.436 58.698 58.200 0.103 0.000 0.953 168 S CB -0.650 62.601 63.200 0.085 0.000 0.856 168 S HN 0.625 nan 8.310 nan 0.000 0.506 169 E N 2.471 122.789 120.200 0.197 0.000 2.338 169 E HA 0.373 4.723 4.350 -0.001 0.000 0.272 169 E C -2.676 174.102 176.600 0.296 0.000 1.029 169 E CA -2.129 54.375 56.400 0.173 0.000 0.872 169 E CB 0.026 29.790 29.700 0.107 0.000 1.015 169 E HN 0.186 nan 8.360 nan 0.000 0.417 170 P HA -0.071 nan 4.420 nan 0.000 0.265 170 P C -0.691 176.666 177.300 0.096 0.000 1.187 170 P CA 0.264 63.518 63.100 0.256 0.000 0.766 170 P CB 0.420 32.209 31.700 0.149 0.000 0.820 171 L N 2.347 123.539 121.223 -0.052 0.000 2.395 171 L HA 0.367 4.706 4.340 -0.001 0.000 0.269 171 L C 0.024 176.819 176.870 -0.125 0.000 1.133 171 L CA -0.596 54.105 54.840 -0.230 0.000 0.812 171 L CB 0.818 42.551 42.059 -0.544 0.000 1.125 171 L HN 0.083 nan 8.230 nan 0.000 0.452 172 V N 1.881 121.714 119.914 -0.136 0.000 2.540 172 V HA 0.696 4.816 4.120 -0.001 0.000 0.302 172 V C -0.137 175.837 176.094 -0.201 0.000 1.035 172 V CA -0.564 61.663 62.300 -0.121 0.000 0.873 172 V CB 1.689 33.444 31.823 -0.113 0.000 0.992 172 V HN 0.848 nan 8.190 nan 0.000 0.428 173 A N 4.721 127.394 122.820 -0.246 0.000 2.330 173 A HA 0.910 5.229 4.320 -0.001 0.000 0.313 173 A C -0.475 176.607 177.584 -0.837 0.000 1.124 173 A CA -0.531 51.192 52.037 -0.523 0.000 0.774 173 A CB 1.061 19.809 19.000 -0.421 0.000 1.198 173 A HN 0.970 nan 8.150 nan 0.000 0.465 174 E N 1.747 121.324 120.200 -1.037 0.000 2.413 174 E HA 0.609 4.958 4.350 -0.001 0.000 0.277 174 E C -1.779 174.227 176.600 -0.990 0.000 0.958 174 E CA -0.896 54.976 56.400 -0.881 0.000 0.779 174 E CB 1.564 31.061 29.700 -0.338 0.000 1.278 174 E HN 0.611 nan 8.360 nan 0.000 0.456 175 W N 1.683 122.943 121.300 -0.065 0.000 2.715 175 W HA 0.237 4.897 4.660 -0.001 0.000 0.331 175 W C -0.583 175.991 176.519 0.091 0.000 1.031 175 W CA -0.559 56.796 57.345 0.016 0.000 1.237 175 W CB 1.830 31.302 29.460 0.020 0.000 1.378 175 W HN 0.690 nan 8.180 nan 0.000 0.454 176 D N 0.372 120.933 120.400 0.268 0.000 2.323 176 D HA -0.039 4.600 4.640 -0.001 0.000 0.209 176 D C 0.222 176.753 176.300 0.384 0.000 0.973 176 D CA 1.331 55.495 54.000 0.273 0.000 0.874 176 D CB 0.536 41.438 40.800 0.170 0.000 0.930 176 D HN 0.326 nan 8.370 nan 0.000 0.521 177 D N 0.278 120.872 120.400 0.322 0.000 2.938 177 D HA 0.026 4.665 4.640 -0.001 0.000 0.369 177 D C -0.582 175.816 176.300 0.162 0.000 1.301 177 D CA -0.451 53.671 54.000 0.203 0.000 0.805 177 D CB 0.294 41.195 40.800 0.167 0.000 1.161 177 D HN 0.007 nan 8.370 nan 0.000 0.474 178 F N 2.086 122.098 119.950 0.103 0.000 2.456 178 F HA 0.235 4.761 4.527 -0.001 0.000 0.358 178 F C 0.478 176.283 175.800 0.009 0.000 1.095 178 F CA -0.446 57.585 58.000 0.053 0.000 1.216 178 F CB 0.977 40.013 39.000 0.059 0.000 1.125 178 F HN -0.191 nan 8.300 nan 0.000 0.549 179 E N 7.646 127.266 120.200 -0.966 0.000 2.081 179 E HA 0.080 4.430 4.350 -0.001 0.000 0.281 179 E C -1.332 174.624 176.600 -1.072 0.000 0.986 179 E CA -0.303 55.638 56.400 -0.765 0.000 0.796 179 E CB 0.249 29.692 29.700 -0.427 0.000 1.085 179 E HN 0.683 nan 8.360 nan 0.000 0.398 180 W N 8.324 129.067 121.300 -0.928 0.000 2.367 180 W HA 0.185 4.844 4.660 -0.001 0.000 0.329 180 W C -0.070 176.169 176.519 -0.467 0.000 1.066 180 W CA -0.633 56.215 57.345 -0.829 0.000 1.435 180 W CB 0.628 29.470 29.460 -1.030 0.000 1.296 180 W HN 0.549 nan 8.180 nan 0.000 0.401 181 K N 5.364 125.338 120.400 -0.709 0.000 2.440 181 K HA 0.403 4.723 4.320 -0.001 0.000 0.206 181 K C 0.466 176.486 176.600 -0.966 0.000 1.025 181 K CA 0.360 56.221 56.287 -0.710 0.000 1.135 181 K CB 0.343 32.585 32.500 -0.430 0.000 0.856 181 K HN 0.580 nan 8.250 nan 0.000 0.502 182 G N 2.470 110.194 108.800 -1.794 0.000 2.655 182 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.680 182 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.680 182 G C -3.021 171.186 174.900 -1.155 0.000 1.302 182 G CA -0.932 43.170 45.100 -1.663 0.000 0.872 182 G HN 0.101 nan 8.290 nan 0.000 0.540 183 P HA 0.215 nan 4.420 nan 0.000 0.268 183 P C -0.305 176.233 177.300 -1.271 0.000 1.205 183 P CA 0.284 62.571 63.100 -1.355 0.000 0.771 183 P CB 0.783 31.808 31.700 -1.125 0.000 0.858 184 Q N 1.460 120.292 119.800 -1.613 0.000 2.206 184 Q HA 0.197 4.537 4.340 -0.001 0.000 0.265 184 Q C -0.358 175.537 176.000 -0.176 0.000 0.866 184 Q CA 0.134 55.490 55.803 -0.746 0.000 1.073 184 Q CB -0.117 28.014 28.738 -1.012 0.000 1.165 184 Q HN 0.621 nan 8.270 nan 0.000 0.465 185 W N 0.000 121.311 121.300 0.018 0.000 2.388 185 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 185 W CA 0.000 57.400 57.345 0.092 0.000 1.226 185 W CB 0.000 29.558 29.460 0.163 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535