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 2f4i_1_D DATA FIRST_RESID 39 DATA SEQUENCE FDPXRYAREL WFXLQDXXNE GLGYDAVEVL NTLDENPELA HQXFAXVVGV DATA SEQUENCE SNYRYYIIQG VGEIVEIXDD GILVXVRENR XVPDLFLSNH IFGNGIVNAT DATA SEQUENCE GIAXXEDFDR IIDFNLTATE LNXIVXEEVV NSFLXQLSXG AGSVGSLVRF DATA SEQUENCE IAVFTLLXDE EIXYPIEAIP LYLEIQ 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 39 F HA 0.000 nan 4.527 nan 0.000 0.279 39 F C 0.000 175.843 175.800 0.071 0.000 0.967 39 F CA 0.000 58.044 58.000 0.073 0.000 1.383 39 F CB 0.000 39.045 39.000 0.074 0.000 1.145 40 D N 7.998 127.990 120.400 -0.680 0.000 2.460 40 D HA 0.442 5.082 4.640 -0.001 0.000 0.232 40 D C -2.577 173.321 176.300 -0.671 0.000 1.079 40 D CA -1.904 51.816 54.000 -0.468 0.000 0.864 40 D CB 1.721 42.379 40.800 -0.237 0.000 1.048 40 D HN 0.188 nan 8.370 nan 0.000 0.523 44 Y N 1.686 121.895 120.300 -0.153 0.000 2.165 44 Y HA -0.014 4.536 4.550 0.000 0.000 0.286 44 Y C 2.178 178.074 175.900 -0.006 0.000 1.155 44 Y CA 2.701 60.772 58.100 -0.049 0.000 1.164 44 Y CB -0.171 38.313 38.460 0.039 0.000 0.978 44 Y HN 0.395 nan 8.280 nan 0.000 0.513 45 A N -0.028 122.898 122.820 0.175 0.000 1.933 45 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 45 A C 2.304 179.864 177.584 -0.041 0.000 1.175 45 A CA 1.404 53.487 52.037 0.076 0.000 0.628 45 A CB -0.463 18.531 19.000 -0.010 0.000 0.814 45 A HN 0.298 nan 8.150 nan 0.000 0.444 46 R N -0.002 120.413 120.500 -0.142 0.000 2.081 46 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 46 R C 1.940 177.896 176.300 -0.573 0.000 1.131 46 R CA 1.700 57.588 56.100 -0.353 0.000 0.960 46 R CB -0.632 29.446 30.300 -0.370 0.000 0.856 46 R HN 0.757 nan 8.270 nan 0.000 0.436 47 E N 0.377 120.384 120.200 -0.322 0.000 2.077 47 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 47 E C 2.140 178.675 176.600 -0.107 0.000 0.989 47 E CA 0.875 57.157 56.400 -0.197 0.000 0.800 47 E CB -0.115 29.457 29.700 -0.212 0.000 0.746 47 E HN 0.231 nan 8.360 nan 0.000 0.452 48 L N 0.362 121.547 121.223 -0.063 0.000 2.083 48 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 48 L C 2.430 179.369 176.870 0.114 0.000 1.083 48 L CA 1.031 55.905 54.840 0.057 0.000 0.752 48 L CB -0.465 41.689 42.059 0.158 0.000 0.899 48 L HN 0.445 nan 8.230 nan 0.000 0.433 49 W N 0.909 122.116 121.300 -0.154 0.000 2.379 49 W HA -0.171 4.489 4.660 -0.000 0.000 0.307 49 W C 1.020 177.546 176.519 0.011 0.000 1.200 49 W CA 0.179 57.450 57.345 -0.122 0.000 1.297 49 W CB -0.009 29.314 29.460 -0.228 0.000 1.140 49 W HN -0.119 nan 8.180 nan 0.000 0.507 53 Q N 0.630 120.211 119.800 -0.365 0.000 2.135 53 Q HA -0.101 4.238 4.340 -0.001 0.000 0.204 53 Q C -0.062 175.811 176.000 -0.213 0.000 0.981 53 Q CA 1.472 57.044 55.803 -0.385 0.000 0.856 53 Q CB -0.115 28.308 28.738 -0.526 0.000 0.902 53 Q HN 0.511 nan 8.270 nan 0.000 0.425 58 E N 1.079 121.212 120.200 -0.113 0.000 2.153 58 E HA 0.150 4.500 4.350 -0.001 0.000 0.194 58 E C 0.399 176.938 176.600 -0.101 0.000 0.988 58 E CA 1.124 57.468 56.400 -0.093 0.000 0.811 58 E CB 0.063 29.716 29.700 -0.080 0.000 0.746 58 E HN 0.415 nan 8.360 nan 0.000 0.466 59 G N 0.775 109.501 108.800 -0.124 0.000 3.435 59 G HA2 0.049 4.009 3.960 -0.001 0.000 0.683 59 G HA3 0.049 4.009 3.960 -0.001 0.000 0.683 59 G C -1.419 173.396 174.900 -0.141 0.000 1.189 59 G CA -0.659 44.361 45.100 -0.134 0.000 1.069 59 G HN 0.073 nan 8.290 nan 0.000 0.508 60 L N 2.095 123.228 121.223 -0.150 0.000 2.493 60 L HA 0.931 5.270 4.340 -0.001 0.000 0.265 60 L C 0.267 177.054 176.870 -0.138 0.000 0.954 60 L CA 1.257 56.014 54.840 -0.139 0.000 0.844 60 L CB 2.242 44.248 42.059 -0.089 0.000 1.302 60 L HN 2.726 nan 8.230 nan 0.000 0.405 61 G N 2.298 110.991 108.800 -0.179 0.000 2.784 61 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.686 61 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.686 61 G C -1.470 173.293 174.900 -0.228 0.000 1.156 61 G CA -0.679 44.352 45.100 -0.116 0.000 0.757 61 G HN 0.601 nan 8.290 nan 0.000 0.642 62 Y N 0.480 120.791 120.300 0.018 0.000 2.316 62 Y HA 0.454 5.004 4.550 -0.001 0.000 0.324 62 Y C 1.144 177.000 175.900 -0.073 0.000 1.267 62 Y CA 0.310 58.392 58.100 -0.031 0.000 1.311 62 Y CB 0.951 39.345 38.460 -0.111 0.000 1.267 62 Y HN 0.749 nan 8.280 nan 0.000 0.516 63 D N 1.042 121.489 120.400 0.078 0.000 2.502 63 D HA 0.094 4.734 4.640 -0.001 0.000 0.249 63 D C 0.821 177.122 176.300 0.002 0.000 1.188 63 D CA 0.645 54.652 54.000 0.013 0.000 0.890 63 D CB 0.884 41.697 40.800 0.022 0.000 1.140 63 D HN 0.675 nan 8.370 nan 0.000 0.505 64 A N 3.357 126.208 122.820 0.053 0.000 1.892 64 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 64 A C 2.246 179.882 177.584 0.086 0.000 1.188 64 A CA 1.603 53.724 52.037 0.141 0.000 0.631 64 A CB -0.706 18.488 19.000 0.323 0.000 0.822 64 A HN 0.547 nan 8.150 nan 0.000 0.447 65 V N 0.028 119.980 119.914 0.064 0.000 2.295 65 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 65 V C 2.629 178.738 176.094 0.025 0.000 1.049 65 V CA 2.163 64.491 62.300 0.047 0.000 1.024 65 V CB -0.736 31.112 31.823 0.041 0.000 0.648 65 V HN 0.536 nan 8.190 nan 0.000 0.447 66 E N 0.091 120.293 120.200 0.004 0.000 2.049 66 E HA -0.199 4.151 4.350 -0.001 0.000 0.198 66 E C 2.303 178.870 176.600 -0.054 0.000 1.007 66 E CA 1.696 58.099 56.400 0.005 0.000 0.809 66 E CB -0.482 29.221 29.700 0.004 0.000 0.749 66 E HN 0.475 nan 8.360 nan 0.000 0.450 67 V N 1.285 121.041 119.914 -0.264 0.000 2.255 67 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 67 V C 2.524 178.615 176.094 -0.005 0.000 1.051 67 V CA 1.452 63.547 62.300 -0.342 0.000 1.018 67 V CB -0.513 31.095 31.823 -0.358 0.000 0.641 67 V HN 0.151 nan 8.190 nan 0.000 0.445 68 L N 0.452 121.697 121.223 0.035 0.000 2.046 68 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 68 L C 2.258 179.184 176.870 0.094 0.000 1.077 68 L CA 1.734 56.626 54.840 0.087 0.000 0.747 68 L CB -1.397 40.728 42.059 0.110 0.000 0.896 68 L HN 0.340 nan 8.230 nan 0.000 0.432 69 N N -0.894 117.848 118.700 0.070 0.000 2.104 69 N HA -0.150 4.590 4.740 -0.001 0.000 0.190 69 N C 1.748 177.312 175.510 0.090 0.000 1.024 69 N CA 1.810 54.901 53.050 0.068 0.000 0.853 69 N CB -0.540 37.981 38.487 0.057 0.000 1.008 69 N HN 0.372 nan 8.380 nan 0.000 0.424 70 T N 1.456 116.089 114.554 0.132 0.000 2.821 70 T HA 0.028 4.378 4.350 -0.001 0.000 0.267 70 T C 2.125 176.890 174.700 0.107 0.000 1.046 70 T CA 0.503 62.700 62.100 0.161 0.000 1.139 70 T CB -0.220 68.848 68.868 0.334 0.000 0.871 70 T HN 0.141 nan 8.240 nan 0.000 0.454 71 L N 0.930 122.208 121.223 0.093 0.000 2.083 71 L HA -0.124 4.216 4.340 -0.001 0.000 0.209 71 L C 2.327 179.219 176.870 0.036 0.000 1.083 71 L CA 1.133 55.988 54.840 0.025 0.000 0.752 71 L CB -0.513 41.536 42.059 -0.016 0.000 0.899 71 L HN 0.168 nan 8.230 nan 0.000 0.433 72 D N -0.797 119.647 120.400 0.074 0.000 2.149 72 D HA -0.136 4.504 4.640 -0.001 0.000 0.201 72 D C 2.288 178.618 176.300 0.050 0.000 0.972 72 D CA 0.852 54.898 54.000 0.078 0.000 0.835 72 D CB 0.077 40.931 40.800 0.090 0.000 0.966 72 D HN 0.140 nan 8.370 nan 0.000 0.476 73 E N -0.209 120.018 120.200 0.046 0.000 2.086 73 E HA 0.012 4.362 4.350 -0.001 0.000 0.190 73 E C 0.708 177.323 176.600 0.025 0.000 0.975 73 E CA 0.406 56.827 56.400 0.035 0.000 0.813 73 E CB 0.084 29.807 29.700 0.038 0.000 0.768 73 E HN 0.135 nan 8.360 nan 0.000 0.457 74 N N -1.150 117.563 118.700 0.020 0.000 2.946 74 N HA 0.176 4.916 4.740 -0.001 0.000 0.213 74 N C -2.784 172.711 175.510 -0.024 0.000 1.440 74 N CA -1.208 51.844 53.050 0.005 0.000 0.745 74 N CB 1.288 39.780 38.487 0.008 0.000 1.471 74 N HN -0.057 nan 8.380 nan 0.000 0.569 75 P HA -0.113 nan 4.420 nan 0.000 0.216 75 P C 1.178 178.296 177.300 -0.303 0.000 1.150 75 P CA 1.045 64.041 63.100 -0.173 0.000 0.843 75 P CB 0.607 32.255 31.700 -0.087 0.000 0.787 76 E N -0.712 119.450 120.200 -0.064 0.000 2.072 76 E HA -0.146 4.204 4.350 -0.001 0.000 0.191 76 E C 1.878 178.485 176.600 0.012 0.000 0.985 76 E CA 0.802 57.234 56.400 0.053 0.000 0.801 76 E CB -0.889 28.855 29.700 0.073 0.000 0.750 76 E HN 0.134 nan 8.360 nan 0.000 0.452 77 L N 0.833 122.040 121.223 -0.027 0.000 2.046 77 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 77 L C 2.168 178.980 176.870 -0.096 0.000 1.077 77 L CA 2.192 56.998 54.840 -0.058 0.000 0.747 77 L CB -0.869 41.160 42.059 -0.050 0.000 0.896 77 L HN 0.022 nan 8.230 nan 0.000 0.432 78 A N -1.059 121.737 122.820 -0.040 0.000 1.883 78 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 78 A C 2.199 179.881 177.584 0.164 0.000 1.186 78 A CA 1.848 53.953 52.037 0.112 0.000 0.624 78 A CB -1.038 18.076 19.000 0.190 0.000 0.822 78 A HN 0.685 nan 8.150 nan 0.000 0.444 79 H N 0.208 119.400 119.070 0.203 0.000 2.319 79 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 79 H C 1.129 176.424 175.328 -0.056 0.000 1.092 79 H CA 1.260 57.361 56.048 0.089 0.000 1.302 79 H CB -0.588 29.219 29.762 0.075 0.000 1.373 79 H HN 0.538 nan 8.280 nan 0.000 0.497 86 V N 3.029 123.056 119.914 0.188 0.000 2.656 86 V HA 0.877 4.997 4.120 -0.001 0.000 0.307 86 V C 1.063 177.215 176.094 0.097 0.000 1.051 86 V CA 0.547 62.922 62.300 0.125 0.000 0.893 86 V CB 1.270 33.160 31.823 0.110 0.000 0.999 86 V HN 1.579 nan 8.190 nan 0.000 0.426 87 G N 4.114 112.942 108.800 0.048 0.000 2.684 87 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.342 87 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.342 87 G C 0.374 175.295 174.900 0.034 0.000 1.316 87 G CA 0.610 45.726 45.100 0.027 0.000 0.994 87 G HN 1.292 nan 8.290 nan 0.000 0.541 88 V N 1.372 121.306 119.914 0.033 0.000 2.699 88 V HA 0.550 4.669 4.120 -0.001 0.000 0.311 88 V C 0.697 176.812 176.094 0.034 0.000 1.160 88 V CA 0.556 62.870 62.300 0.023 0.000 1.313 88 V CB 0.215 32.044 31.823 0.009 0.000 1.553 88 V HN 1.034 nan 8.190 nan 0.000 0.630 89 S N 0.493 116.231 115.700 0.063 0.000 2.713 89 S HA 0.374 4.844 4.470 -0.001 0.000 0.283 89 S C 0.828 175.421 174.600 -0.011 0.000 1.161 89 S CA -0.577 57.673 58.200 0.083 0.000 0.999 89 S CB 1.360 64.699 63.200 0.233 0.000 1.039 89 S HN 0.437 nan 8.310 nan 0.000 0.548 90 N N 0.291 118.917 118.700 -0.124 0.000 2.336 90 N HA 0.121 4.861 4.740 -0.001 0.000 0.189 90 N C -0.824 174.478 175.510 -0.347 0.000 1.113 90 N CA 0.298 53.193 53.050 -0.257 0.000 0.858 90 N CB -0.129 38.152 38.487 -0.344 0.000 0.970 90 N HN 0.579 nan 8.380 nan 0.000 0.471 91 Y N 0.903 121.113 120.300 -0.150 0.000 2.307 91 Y HA 0.349 4.899 4.550 -0.001 0.000 0.324 91 Y C 0.825 176.471 175.900 -0.423 0.000 1.238 91 Y CA -0.438 57.484 58.100 -0.297 0.000 1.280 91 Y CB 0.852 39.070 38.460 -0.403 0.000 1.248 91 Y HN -0.347 nan 8.280 nan 0.000 0.508 92 R N 2.180 122.508 120.500 -0.287 0.000 2.480 92 R HA 0.334 4.674 4.340 -0.001 0.000 0.306 92 R C -1.870 174.220 176.300 -0.350 0.000 0.958 92 R CA -1.233 54.691 56.100 -0.295 0.000 0.861 92 R CB 1.021 31.184 30.300 -0.228 0.000 1.171 92 R HN 0.649 nan 8.270 nan 0.000 0.445 93 Y N 2.351 122.574 120.300 -0.128 0.000 2.331 93 Y HA 0.395 4.945 4.550 -0.001 0.000 0.338 93 Y C -0.246 175.457 175.900 -0.328 0.000 0.992 93 Y CA -0.587 57.443 58.100 -0.118 0.000 1.121 93 Y CB 1.281 39.712 38.460 -0.049 0.000 1.184 93 Y HN 0.389 nan 8.280 nan 0.000 0.469 94 Y N 3.230 123.414 120.300 -0.193 0.000 2.429 94 Y HA 0.642 5.191 4.550 -0.001 0.000 0.342 94 Y C -0.373 175.422 175.900 -0.174 0.000 1.004 94 Y CA -1.148 56.762 58.100 -0.317 0.000 1.075 94 Y CB 1.517 39.385 38.460 -0.987 0.000 1.214 94 Y HN 0.368 nan 8.280 nan 0.000 0.455 95 I N 5.366 126.039 120.570 0.171 0.000 2.436 95 I HA 0.510 4.680 4.170 -0.001 0.000 0.289 95 I C -0.645 175.623 176.117 0.252 0.000 1.010 95 I CA -0.804 60.609 61.300 0.188 0.000 1.098 95 I CB 1.343 39.423 38.000 0.133 0.000 1.266 95 I HN 0.487 nan 8.210 nan 0.000 0.434 96 I N 3.577 124.319 120.570 0.287 0.000 2.785 96 I HA 0.701 4.871 4.170 -0.001 0.000 0.302 96 I C -1.041 175.208 176.117 0.219 0.000 1.069 96 I CA -0.681 60.790 61.300 0.284 0.000 1.045 96 I CB 2.170 40.412 38.000 0.403 0.000 1.236 96 I HN 0.685 nan 8.210 nan 0.000 0.429 97 Q N 3.469 123.293 119.800 0.040 0.000 2.423 97 Q HA 0.936 5.276 4.340 -0.001 0.000 0.278 97 Q C -0.760 174.972 176.000 -0.448 0.000 1.097 97 Q CA -0.913 54.749 55.803 -0.235 0.000 0.809 97 Q CB 2.771 31.398 28.738 -0.186 0.000 1.391 97 Q HN 1.139 nan 8.270 nan 0.000 0.428 98 G N 0.068 108.274 108.800 -0.991 0.000 2.341 98 G HA2 0.426 4.386 3.960 -0.001 0.000 0.299 98 G HA3 0.426 4.386 3.960 -0.001 0.000 0.299 98 G C -1.772 172.690 174.900 -0.729 0.000 1.274 98 G CA -0.375 44.302 45.100 -0.704 0.000 0.853 98 G HN 0.577 nan 8.290 nan 0.000 0.493 99 V N 0.297 120.085 119.914 -0.211 0.000 2.540 99 V HA 0.849 4.968 4.120 -0.001 0.000 0.302 99 V C 0.644 176.885 176.094 0.244 0.000 1.035 99 V CA 0.261 62.577 62.300 0.026 0.000 0.873 99 V CB 1.294 33.134 31.823 0.027 0.000 0.992 99 V HN 1.444 nan 8.190 nan 0.000 0.428 100 G N 2.449 111.470 108.800 0.369 0.000 2.569 100 G HA2 0.672 4.632 3.960 -0.001 0.000 0.300 100 G HA3 0.672 4.632 3.960 -0.001 0.000 0.300 100 G C -1.384 173.618 174.900 0.170 0.000 1.269 100 G CA -0.502 44.764 45.100 0.276 0.000 0.959 100 G HN 0.670 nan 8.290 nan 0.000 0.478 101 E N 0.521 120.789 120.200 0.114 0.000 2.175 101 E HA 0.366 4.715 4.350 -0.001 0.000 0.278 101 E C -0.163 176.485 176.600 0.080 0.000 0.969 101 E CA -0.655 55.799 56.400 0.090 0.000 0.796 101 E CB 1.130 30.869 29.700 0.064 0.000 1.104 101 E HN 0.319 nan 8.360 nan 0.000 0.395 102 I N 5.051 125.675 120.570 0.090 0.000 2.587 102 I HA -0.067 4.103 4.170 -0.001 0.000 0.284 102 I C 0.883 177.035 176.117 0.059 0.000 1.134 102 I CA -0.078 61.273 61.300 0.085 0.000 1.410 102 I CB 0.977 39.040 38.000 0.105 0.000 1.392 102 I HN 0.560 nan 8.210 nan 0.000 0.545 103 V N 5.023 124.966 119.914 0.049 0.000 2.922 103 V HA 0.092 4.212 4.120 -0.001 0.000 0.242 103 V C 0.529 176.639 176.094 0.026 0.000 1.094 103 V CA 0.799 63.117 62.300 0.029 0.000 1.106 103 V CB 0.079 31.912 31.823 0.017 0.000 0.799 103 V HN 0.845 nan 8.190 nan 0.000 0.474 104 E N -0.750 119.473 120.200 0.038 0.000 2.352 104 E HA 0.501 4.851 4.350 -0.001 0.000 0.280 104 E C -1.514 175.125 176.600 0.065 0.000 0.930 104 E CA -0.518 55.902 56.400 0.034 0.000 0.765 104 E CB 2.034 31.738 29.700 0.007 0.000 1.219 104 E HN 0.204 nan 8.360 nan 0.000 0.434 108 D N 0.646 121.131 120.400 0.142 0.000 2.479 108 D HA 0.484 5.124 4.640 -0.001 0.000 0.218 108 D C 1.007 177.369 176.300 0.103 0.000 1.177 108 D CA -0.068 54.012 54.000 0.135 0.000 0.830 108 D CB 1.144 42.050 40.800 0.178 0.000 1.014 108 D HN 0.318 nan 8.370 nan 0.000 0.503 109 G N 0.092 108.986 108.800 0.157 0.000 2.327 109 G HA2 0.415 4.375 3.960 -0.001 0.000 0.291 109 G HA3 0.415 4.375 3.960 -0.001 0.000 0.291 109 G C -1.984 173.059 174.900 0.239 0.000 1.290 109 G CA -0.474 44.677 45.100 0.085 0.000 0.857 109 G HN 0.298 nan 8.290 nan 0.000 0.520 110 I N -1.859 118.833 120.570 0.203 0.000 2.608 110 I HA 0.801 4.971 4.170 -0.001 0.000 0.295 110 I C -0.591 175.694 176.117 0.281 0.000 1.049 110 I CA -1.299 60.139 61.300 0.231 0.000 1.063 110 I CB 1.911 40.028 38.000 0.195 0.000 1.248 110 I HN 0.508 nan 8.210 nan 0.000 0.424 111 L N 5.738 127.095 121.223 0.224 0.000 2.292 111 L HA 0.780 5.120 4.340 -0.001 0.000 0.284 111 L C -0.272 176.644 176.870 0.076 0.000 1.065 111 L CA -0.639 54.293 54.840 0.154 0.000 0.806 111 L CB 1.510 43.602 42.059 0.055 0.000 1.175 111 L HN 0.543 nan 8.230 nan 0.000 0.431 115 R N 0.631 121.132 120.500 0.002 0.000 2.837 115 R HA 0.687 5.026 4.340 -0.001 0.000 0.271 115 R C -0.896 175.387 176.300 -0.028 0.000 0.993 115 R CA -0.802 55.287 56.100 -0.017 0.000 0.931 115 R CB 2.018 32.290 30.300 -0.048 0.000 1.206 115 R HN 0.088 nan 8.270 nan 0.000 0.474 116 E N 1.036 121.222 120.200 -0.022 0.000 2.312 116 E HA 0.048 4.398 4.350 -0.001 0.000 0.259 116 E C 0.184 176.762 176.600 -0.038 0.000 1.122 116 E CA -0.440 55.946 56.400 -0.023 0.000 0.922 116 E CB 0.533 30.226 29.700 -0.012 0.000 1.109 116 E HN 0.615 nan 8.360 nan 0.000 0.442 117 N N 0.205 118.885 118.700 -0.034 0.000 2.714 117 N HA -0.182 4.558 4.740 -0.001 0.000 0.250 117 N C -0.797 174.678 175.510 -0.057 0.000 1.117 117 N CA 0.655 53.682 53.050 -0.038 0.000 0.719 117 N CB -0.251 38.218 38.487 -0.030 0.000 1.081 117 N HN 0.209 nan 8.380 nan 0.000 0.557 121 P HA 0.308 nan 4.420 nan 0.000 0.268 121 P C 0.140 177.436 177.300 -0.008 0.000 1.208 121 P CA 0.074 63.159 63.100 -0.025 0.000 0.777 121 P CB 0.405 32.102 31.700 -0.004 0.000 0.875 122 D N 0.474 120.859 120.400 -0.025 0.000 2.123 122 D HA -0.021 4.618 4.640 -0.001 0.000 0.200 122 D C 0.523 176.879 176.300 0.094 0.000 0.976 122 D CA 1.366 55.376 54.000 0.018 0.000 0.831 122 D CB 0.231 41.016 40.800 -0.024 0.000 0.974 122 D HN 0.245 nan 8.370 nan 0.000 0.469 123 L N 0.099 121.327 121.223 0.008 0.000 2.401 123 L HA 0.324 4.664 4.340 -0.001 0.000 0.266 123 L C -1.074 175.839 176.870 0.070 0.000 0.991 123 L CA -0.968 53.852 54.840 -0.034 0.000 0.818 123 L CB 2.677 44.614 42.059 -0.205 0.000 1.321 123 L HN -0.182 nan 8.230 nan 0.000 0.413 124 F N 4.384 124.278 119.950 -0.093 0.000 2.325 124 F HA 0.483 5.009 4.527 -0.001 0.000 0.369 124 F C -0.772 174.991 175.800 -0.062 0.000 1.095 124 F CA -0.989 56.974 58.000 -0.063 0.000 1.082 124 F CB 0.616 39.594 39.000 -0.038 0.000 1.289 124 F HN 0.190 nan 8.300 nan 0.000 0.462 125 L N 6.432 127.507 121.223 -0.248 0.000 2.295 125 L HA 0.363 4.702 4.340 -0.001 0.000 0.288 125 L C 0.323 176.889 176.870 -0.506 0.000 1.079 125 L CA -0.272 54.372 54.840 -0.327 0.000 0.830 125 L CB 0.229 42.147 42.059 -0.234 0.000 1.200 125 L HN 0.689 nan 8.230 nan 0.000 0.438 126 S N 0.765 116.114 115.700 -0.586 0.000 2.677 126 S HA 0.379 4.849 4.470 -0.001 0.000 0.304 126 S C 0.453 174.911 174.600 -0.236 0.000 1.108 126 S CA -0.850 57.007 58.200 -0.572 0.000 0.944 126 S CB 1.643 64.316 63.200 -0.879 0.000 1.127 126 S HN 0.620 nan 8.310 nan 0.000 0.511 127 N N -0.247 118.369 118.700 -0.139 0.000 2.322 127 N HA -0.009 4.731 4.740 -0.001 0.000 0.194 127 N C -0.048 175.405 175.510 -0.095 0.000 1.126 127 N CA 0.014 53.004 53.050 -0.100 0.000 0.845 127 N CB -0.844 37.605 38.487 -0.062 0.000 0.976 127 N HN 0.843 nan 8.380 nan 0.000 0.475 128 H N 0.908 119.916 119.070 -0.104 0.000 3.092 128 H HA 0.365 4.921 4.556 -0.001 0.000 0.263 128 H C -0.700 174.572 175.328 -0.093 0.000 1.611 128 H CA -0.161 55.898 56.048 0.017 0.000 1.457 128 H CB -0.610 29.248 29.762 0.159 0.000 1.731 128 H HN 0.156 nan 8.280 nan 0.000 0.532 129 I N 5.854 126.032 120.570 -0.654 0.000 2.437 129 I HA 0.255 4.425 4.170 -0.001 0.000 0.279 129 I C -1.129 174.440 176.117 -0.913 0.000 1.028 129 I CA -0.383 60.593 61.300 -0.540 0.000 1.142 129 I CB 0.404 38.185 38.000 -0.366 0.000 1.266 129 I HN 0.319 nan 8.210 nan 0.000 0.461 130 F N 3.068 122.881 119.950 -0.227 0.000 2.613 130 F HA 0.830 5.357 4.527 -0.000 0.000 0.310 130 F C 0.801 176.527 175.800 -0.123 0.000 1.085 130 F CA -0.489 57.399 58.000 -0.188 0.000 0.945 130 F CB 1.965 40.828 39.000 -0.228 0.000 1.298 130 F HN 0.620 nan 8.300 nan 0.000 0.455 131 G N 2.096 110.941 108.800 0.076 0.000 2.527 131 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.227 131 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.227 131 G C -0.207 174.673 174.900 -0.032 0.000 1.291 131 G CA -0.140 44.976 45.100 0.026 0.000 0.904 131 G HN 0.653 nan 8.290 nan 0.000 0.577 132 N N 1.199 119.894 118.700 -0.009 0.000 2.200 132 N HA 0.217 4.957 4.740 -0.001 0.000 0.224 132 N C 1.953 177.423 175.510 -0.068 0.000 1.179 132 N CA 1.210 54.242 53.050 -0.030 0.000 0.877 132 N CB 0.450 38.990 38.487 0.089 0.000 1.072 132 N HN 0.917 nan 8.380 nan 0.000 0.519 133 G N 1.391 110.185 108.800 -0.010 0.000 2.469 133 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.220 133 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.220 133 G C 1.493 176.352 174.900 -0.069 0.000 1.136 133 G CA 0.530 45.645 45.100 0.024 0.000 0.759 133 G HN 0.273 nan 8.290 nan 0.000 0.562 134 I N 0.827 121.367 120.570 -0.049 0.000 2.233 134 I HA -0.141 4.029 4.170 -0.001 0.000 0.243 134 I C 2.949 179.034 176.117 -0.052 0.000 1.093 134 I CA 1.185 62.469 61.300 -0.028 0.000 1.380 134 I CB -0.276 37.715 38.000 -0.015 0.000 1.067 134 I HN 0.181 nan 8.210 nan 0.000 0.413 135 V N -1.019 118.851 119.914 -0.072 0.000 2.427 135 V HA -0.148 3.972 4.120 -0.001 0.000 0.248 135 V C 2.009 178.056 176.094 -0.078 0.000 1.051 135 V CA 1.790 64.072 62.300 -0.030 0.000 1.048 135 V CB -0.975 30.843 31.823 -0.007 0.000 0.666 135 V HN 0.354 nan 8.190 nan 0.000 0.456 136 N N 1.563 120.115 118.700 -0.247 0.000 2.171 136 N HA 0.076 4.815 4.740 -0.001 0.000 0.184 136 N C 1.960 177.152 175.510 -0.530 0.000 1.021 136 N CA 1.870 54.623 53.050 -0.495 0.000 0.854 136 N CB -0.597 37.273 38.487 -1.029 0.000 0.994 136 N HN 0.599 nan 8.380 nan 0.000 0.426 137 A N 0.332 122.877 122.820 -0.457 0.000 1.898 137 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 137 A C 2.296 179.859 177.584 -0.034 0.000 1.181 137 A CA 2.277 54.237 52.037 -0.129 0.000 0.620 137 A CB -0.945 18.066 19.000 0.018 0.000 0.819 137 A HN 0.496 nan 8.150 nan 0.000 0.442 138 T N -4.911 109.624 114.554 -0.031 0.000 3.044 138 T HA 0.378 4.728 4.350 -0.001 0.000 0.255 138 T C 1.526 176.234 174.700 0.014 0.000 1.073 138 T CA 1.177 63.284 62.100 0.011 0.000 1.125 138 T CB -0.076 68.812 68.868 0.032 0.000 0.908 138 T HN 1.717 nan 8.240 nan 0.000 0.480 139 G N 2.145 110.948 108.800 0.004 0.000 2.155 139 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.257 139 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.257 139 G C 0.779 175.716 174.900 0.062 0.000 0.983 139 G CA 0.473 45.590 45.100 0.030 0.000 0.676 139 G HN 0.916 nan 8.290 nan 0.000 0.528 140 I N -2.584 118.029 120.570 0.073 0.000 2.546 140 I HA 0.558 4.728 4.170 -0.001 0.000 0.255 140 I C 1.215 177.428 176.117 0.160 0.000 1.163 140 I CA 1.246 62.605 61.300 0.098 0.000 1.457 140 I CB -0.126 37.932 38.000 0.097 0.000 1.092 140 I HN 0.702 nan 8.210 nan 0.000 0.434 145 D N 0.507 120.896 120.400 -0.019 0.000 2.371 145 D HA 0.038 4.677 4.640 -0.001 0.000 0.221 145 D C -0.159 175.807 176.300 -0.557 0.000 0.986 145 D CA 0.953 54.791 54.000 -0.271 0.000 0.899 145 D CB 0.087 40.665 40.800 -0.370 0.000 0.902 145 D HN 0.049 nan 8.370 nan 0.000 0.530 146 F N 0.276 120.177 119.950 -0.082 0.000 2.522 146 F HA 0.193 4.720 4.527 -0.001 0.000 0.324 146 F C 1.084 176.785 175.800 -0.164 0.000 1.077 146 F CA -1.187 56.699 58.000 -0.190 0.000 0.944 146 F CB 1.542 40.398 39.000 -0.240 0.000 1.175 146 F HN -0.327 nan 8.300 nan 0.000 0.468 147 D N -0.175 120.202 120.400 -0.038 0.000 2.234 147 D HA 0.051 4.691 4.640 -0.001 0.000 0.205 147 D C 0.213 176.486 176.300 -0.046 0.000 0.962 147 D CA 0.799 54.774 54.000 -0.041 0.000 0.855 147 D CB 0.101 40.877 40.800 -0.039 0.000 0.951 147 D HN 0.325 nan 8.370 nan 0.000 0.500 148 R N -0.969 119.484 120.500 -0.078 0.000 2.750 148 R HA 0.652 4.992 4.340 -0.001 0.000 0.281 148 R C 1.168 177.414 176.300 -0.090 0.000 0.972 148 R CA -0.186 55.866 56.100 -0.080 0.000 0.912 148 R CB 1.856 32.102 30.300 -0.089 0.000 1.187 148 R HN -0.024 nan 8.270 nan 0.000 0.464 149 I N 1.580 122.107 120.570 -0.072 0.000 2.361 149 I HA -0.127 4.042 4.170 -0.001 0.000 0.251 149 I C 1.839 177.920 176.117 -0.059 0.000 1.133 149 I CA 1.700 62.960 61.300 -0.067 0.000 1.413 149 I CB -0.801 37.166 38.000 -0.055 0.000 1.073 149 I HN 0.744 nan 8.210 nan 0.000 0.424 150 I N 0.922 121.450 120.570 -0.070 0.000 2.361 150 I HA -0.222 3.947 4.170 -0.001 0.000 0.251 150 I C 2.082 178.129 176.117 -0.118 0.000 1.133 150 I CA 1.771 63.032 61.300 -0.065 0.000 1.413 150 I CB -0.636 37.343 38.000 -0.036 0.000 1.073 150 I HN 0.460 nan 8.210 nan 0.000 0.424 151 D N -0.074 120.192 120.400 -0.222 0.000 2.117 151 D HA -0.243 4.397 4.640 -0.001 0.000 0.197 151 D C 2.014 177.961 176.300 -0.587 0.000 0.987 151 D CA 1.425 55.169 54.000 -0.427 0.000 0.829 151 D CB -0.572 39.687 40.800 -0.901 0.000 0.961 151 D HN 0.407 nan 8.370 nan 0.000 0.460 152 F N 1.991 121.386 119.950 -0.925 0.000 2.069 152 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 152 F C 1.936 177.398 175.800 -0.564 0.000 1.113 152 F CA 1.367 58.667 58.000 -1.167 0.000 1.214 152 F CB -0.234 38.307 39.000 -0.764 0.000 0.978 152 F HN -0.157 nan 8.300 nan 0.000 0.474 153 N N 0.785 119.332 118.700 -0.256 0.000 2.084 153 N HA -0.162 4.578 4.740 -0.001 0.000 0.190 153 N C 2.066 177.444 175.510 -0.221 0.000 1.030 153 N CA 1.741 54.667 53.050 -0.206 0.000 0.849 153 N CB -0.726 37.732 38.487 -0.048 0.000 1.012 153 N HN 0.357 nan 8.380 nan 0.000 0.423 154 L N 0.537 121.668 121.223 -0.153 0.000 2.083 154 L HA -0.131 4.209 4.340 -0.001 0.000 0.209 154 L C 2.125 178.934 176.870 -0.102 0.000 1.083 154 L CA 1.073 55.863 54.840 -0.082 0.000 0.752 154 L CB -0.770 41.294 42.059 0.008 0.000 0.899 154 L HN 0.175 nan 8.230 nan 0.000 0.433 155 T N -0.038 114.425 114.554 -0.152 0.000 2.708 155 T HA -0.171 4.178 4.350 -0.001 0.000 0.266 155 T C 2.057 176.627 174.700 -0.215 0.000 1.037 155 T CA 1.332 63.357 62.100 -0.126 0.000 1.146 155 T CB -0.273 68.516 68.868 -0.131 0.000 0.865 155 T HN 0.444 nan 8.240 nan 0.000 0.435 156 A N 1.424 123.999 122.820 -0.408 0.000 1.883 156 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 156 A C 2.575 180.021 177.584 -0.230 0.000 1.186 156 A CA 2.280 54.092 52.037 -0.374 0.000 0.624 156 A CB -1.431 17.246 19.000 -0.539 0.000 0.822 156 A HN 0.469 nan 8.150 nan 0.000 0.444 157 T N -0.022 114.416 114.554 -0.193 0.000 2.720 157 T HA -0.135 4.215 4.350 -0.001 0.000 0.268 157 T C 1.817 176.431 174.700 -0.143 0.000 1.037 157 T CA 1.590 63.607 62.100 -0.139 0.000 1.144 157 T CB -0.256 68.557 68.868 -0.092 0.000 0.864 157 T HN 0.507 nan 8.240 nan 0.000 0.444 158 E N 0.672 120.795 120.200 -0.128 0.000 2.106 158 E HA -0.029 4.321 4.350 -0.001 0.000 0.192 158 E C 2.207 178.710 176.600 -0.161 0.000 0.984 158 E CA 0.543 56.869 56.400 -0.124 0.000 0.806 158 E CB -0.434 29.215 29.700 -0.085 0.000 0.750 158 E HN 0.306 nan 8.360 nan 0.000 0.458 159 L N 1.588 122.719 121.223 -0.153 0.000 2.056 159 L HA -0.072 4.268 4.340 -0.001 0.000 0.207 159 L C 0.776 177.501 176.870 -0.243 0.000 1.078 159 L CA 1.125 55.857 54.840 -0.179 0.000 0.749 159 L CB -0.500 41.499 42.059 -0.099 0.000 0.901 159 L HN -0.066 nan 8.230 nan 0.000 0.433 166 E N 0.773 120.900 120.200 -0.123 0.000 2.472 166 E HA 0.096 4.446 4.350 -0.001 0.000 0.196 166 E C 1.402 178.001 176.600 -0.002 0.000 1.033 166 E CA 0.373 56.738 56.400 -0.057 0.000 0.886 166 E CB 1.275 30.931 29.700 -0.074 0.000 0.944 166 E HN -0.020 nan 8.360 nan 0.000 0.492 167 V N -0.307 119.580 119.914 -0.045 0.000 2.735 167 V HA -0.059 4.061 4.120 -0.001 0.000 0.234 167 V C 1.923 178.029 176.094 0.021 0.000 1.121 167 V CA 0.437 62.743 62.300 0.010 0.000 1.160 167 V CB 0.197 32.029 31.823 0.015 0.000 0.908 167 V HN 0.029 nan 8.190 nan 0.000 0.495 168 V N 0.908 120.813 119.914 -0.015 0.000 2.256 168 V HA -0.117 4.003 4.120 -0.001 0.000 0.240 168 V C 2.284 178.424 176.094 0.076 0.000 1.036 168 V CA 2.023 64.333 62.300 0.018 0.000 1.008 168 V CB -0.831 30.965 31.823 -0.045 0.000 0.648 168 V HN 0.488 nan 8.190 nan 0.000 0.453 169 N N 1.102 119.814 118.700 0.020 0.000 2.166 169 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 169 N C 2.144 177.675 175.510 0.036 0.000 1.019 169 N CA 1.818 54.881 53.050 0.021 0.000 0.856 169 N CB -0.566 37.914 38.487 -0.012 0.000 0.993 169 N HN 0.640 nan 8.380 nan 0.000 0.426 170 S N 0.217 115.944 115.700 0.044 0.000 2.368 170 S HA -0.142 4.328 4.470 -0.001 0.000 0.225 170 S C 1.976 176.622 174.600 0.077 0.000 1.030 170 S CA 0.652 58.882 58.200 0.050 0.000 0.999 170 S CB -0.827 62.405 63.200 0.053 0.000 0.844 170 S HN 0.331 nan 8.310 nan 0.000 0.459 171 F N 2.458 122.392 119.950 -0.027 0.000 2.146 171 F HA 0.279 4.806 4.527 -0.001 0.000 0.298 171 F C 1.055 176.845 175.800 -0.016 0.000 1.096 171 F CA 0.228 58.213 58.000 -0.026 0.000 1.275 171 F CB -0.370 38.608 39.000 -0.037 0.000 1.008 171 F HN 0.131 nan 8.300 nan 0.000 0.480 175 L N 1.343 122.356 121.223 -0.350 0.000 2.046 175 L HA -0.036 4.304 4.340 -0.001 0.000 0.208 175 L C 1.002 177.782 176.870 -0.150 0.000 1.077 175 L CA 0.970 55.638 54.840 -0.287 0.000 0.747 175 L CB -0.234 41.633 42.059 -0.319 0.000 0.896 175 L HN 0.070 nan 8.230 nan 0.000 0.432 179 A N -0.127 122.643 122.820 -0.082 0.000 1.969 179 A HA 0.597 4.916 4.320 -0.001 0.000 0.218 179 A C 1.460 179.005 177.584 -0.065 0.000 1.169 179 A CA 2.060 54.049 52.037 -0.080 0.000 0.635 179 A CB -0.096 18.828 19.000 -0.127 0.000 0.810 179 A HN 1.681 nan 8.150 nan 0.000 0.445 180 G N -2.843 105.907 108.800 -0.083 0.000 2.495 180 G HA2 0.552 4.511 3.960 -0.001 0.000 0.294 180 G HA3 0.552 4.511 3.960 -0.001 0.000 0.294 180 G C -0.718 174.156 174.900 -0.042 0.000 1.397 180 G CA 0.345 45.420 45.100 -0.042 0.000 0.790 180 G HN 1.168 nan 8.290 nan 0.000 0.486 181 S N -2.241 113.455 115.700 -0.007 0.000 2.757 181 S HA 0.672 5.142 4.470 -0.001 0.000 0.285 181 S C -0.666 173.949 174.600 0.024 0.000 1.196 181 S CA -0.540 57.659 58.200 -0.001 0.000 0.856 181 S CB 0.934 64.132 63.200 -0.004 0.000 1.212 181 S HN 1.344 nan 8.310 nan 0.000 0.516 182 V N 1.825 121.752 119.914 0.023 0.000 2.644 182 V HA 0.427 4.546 4.120 -0.001 0.000 0.305 182 V C 1.775 177.888 176.094 0.030 0.000 1.053 182 V CA 1.904 64.222 62.300 0.030 0.000 1.186 182 V CB -0.211 31.625 31.823 0.021 0.000 0.895 182 V HN 1.963 nan 8.190 nan 0.000 0.490 183 G N 3.670 112.493 108.800 0.038 0.000 2.234 183 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.235 183 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.235 183 G C 0.373 175.301 174.900 0.047 0.000 0.997 183 G CA 0.180 45.303 45.100 0.037 0.000 0.623 183 G HN 1.269 nan 8.290 nan 0.000 0.514 184 S N 0.523 116.257 115.700 0.056 0.000 2.603 184 S HA 0.731 5.201 4.470 -0.001 0.000 0.268 184 S C 0.308 174.964 174.600 0.093 0.000 1.317 184 S CA -0.613 57.628 58.200 0.069 0.000 1.012 184 S CB 1.724 64.964 63.200 0.066 0.000 0.926 184 S HN 0.660 nan 8.310 nan 0.000 0.539 185 L N 1.789 123.070 121.223 0.096 0.000 2.334 185 L HA 0.685 5.025 4.340 -0.001 0.000 0.277 185 L C -0.337 176.620 176.870 0.145 0.000 1.075 185 L CA -0.855 54.052 54.840 0.112 0.000 0.804 185 L CB 1.563 43.676 42.059 0.089 0.000 1.174 185 L HN 0.590 nan 8.230 nan 0.000 0.438 186 V N 4.325 124.342 119.914 0.172 0.000 2.525 186 V HA 0.428 4.547 4.120 -0.001 0.000 0.299 186 V C -0.307 175.911 176.094 0.206 0.000 1.034 186 V CA -0.643 61.767 62.300 0.184 0.000 0.863 186 V CB 1.907 33.842 31.823 0.186 0.000 0.999 186 V HN 0.814 nan 8.190 nan 0.000 0.423 187 R N 5.793 126.381 120.500 0.145 0.000 2.438 187 R HA 0.579 4.919 4.340 -0.001 0.000 0.287 187 R C -0.975 175.443 176.300 0.197 0.000 1.077 187 R CA -0.003 56.168 56.100 0.119 0.000 1.034 187 R CB 0.677 31.082 30.300 0.174 0.000 0.993 187 R HN 0.724 nan 8.270 nan 0.000 0.459 188 F N 2.444 122.477 119.950 0.137 0.000 2.599 188 F HA 0.641 5.167 4.527 -0.001 0.000 0.311 188 F C -1.338 174.562 175.800 0.167 0.000 1.076 188 F CA -1.391 56.690 58.000 0.136 0.000 0.937 188 F CB 1.209 40.223 39.000 0.025 0.000 1.282 188 F HN 0.190 nan 8.300 nan 0.000 0.460 189 I N 2.412 123.199 120.570 0.362 0.000 2.466 189 I HA 0.793 4.963 4.170 -0.001 0.000 0.289 189 I C -0.608 175.721 176.117 0.354 0.000 1.026 189 I CA -0.876 60.582 61.300 0.264 0.000 1.078 189 I CB 1.776 39.857 38.000 0.135 0.000 1.249 189 I HN 1.018 nan 8.210 nan 0.000 0.429 190 A N 5.373 128.422 122.820 0.381 0.000 2.556 190 A HA 0.898 5.217 4.320 -0.001 0.000 0.294 190 A C -1.445 176.315 177.584 0.293 0.000 1.091 190 A CA -0.576 51.642 52.037 0.303 0.000 0.704 190 A CB 1.974 21.136 19.000 0.270 0.000 1.300 190 A HN 0.362 nan 8.150 nan 0.000 0.406 191 V N 1.400 121.464 119.914 0.250 0.000 2.628 191 V HA 0.806 4.925 4.120 -0.001 0.000 0.306 191 V C -0.826 175.470 176.094 0.336 0.000 1.045 191 V CA -0.302 62.139 62.300 0.235 0.000 0.905 191 V CB 1.190 33.113 31.823 0.166 0.000 0.997 191 V HN 1.047 nan 8.190 nan 0.000 0.436 192 F N 0.871 120.965 119.950 0.240 0.000 2.645 192 F HA 0.836 5.362 4.527 -0.001 0.000 0.310 192 F C -0.588 175.390 175.800 0.296 0.000 1.102 192 F CA -0.731 57.396 58.000 0.212 0.000 0.952 192 F CB 1.814 40.891 39.000 0.128 0.000 1.326 192 F HN 0.284 nan 8.300 nan 0.000 0.456 193 T N 3.484 118.264 114.554 0.377 0.000 2.807 193 T HA 0.653 5.003 4.350 -0.001 0.000 0.279 193 T C -0.781 174.112 174.700 0.321 0.000 0.993 193 T CA -0.510 61.708 62.100 0.197 0.000 0.970 193 T CB 1.290 70.206 68.868 0.080 0.000 0.950 193 T HN 0.585 nan 8.240 nan 0.000 0.441 194 L N 2.985 124.387 121.223 0.298 0.000 2.333 194 L HA 0.625 4.964 4.340 -0.001 0.000 0.269 194 L C -0.553 176.421 176.870 0.172 0.000 1.010 194 L CA -1.077 53.943 54.840 0.300 0.000 0.818 194 L CB 1.992 44.306 42.059 0.424 0.000 1.306 194 L HN 0.416 nan 8.230 nan 0.000 0.430 198 E N 0.848 121.072 120.200 0.040 0.000 2.354 198 E HA 0.425 4.775 4.350 -0.001 0.000 0.269 198 E C -0.121 176.499 176.600 0.034 0.000 1.036 198 E CA -0.456 55.961 56.400 0.028 0.000 0.876 198 E CB 0.610 30.327 29.700 0.028 0.000 1.009 198 E HN 0.427 nan 8.360 nan 0.000 0.416 199 E N 3.079 123.287 120.200 0.014 0.000 2.376 199 E HA 0.238 4.587 4.350 -0.001 0.000 0.266 199 E C 0.946 177.528 176.600 -0.030 0.000 1.009 199 E CA -0.376 56.024 56.400 0.001 0.000 0.902 199 E CB -0.018 29.682 29.700 0.001 0.000 0.972 199 E HN 0.600 nan 8.360 nan 0.000 0.439 203 P HA 0.351 nan 4.420 nan 0.000 0.271 203 P C -0.624 176.680 177.300 0.007 0.000 1.216 203 P CA -0.147 63.023 63.100 0.116 0.000 0.776 203 P CB 0.604 32.346 31.700 0.071 0.000 0.881 204 I N 1.542 122.068 120.570 -0.073 0.000 2.471 204 I HA 0.051 4.221 4.170 -0.001 0.000 0.286 204 I C 1.068 177.138 176.117 -0.079 0.000 1.079 204 I CA -0.125 61.037 61.300 -0.230 0.000 1.398 204 I CB 0.213 37.878 38.000 -0.557 0.000 1.403 204 I HN 0.417 nan 8.210 nan 0.000 0.530 205 E N 5.950 126.151 120.200 0.003 0.000 2.223 205 E HA 0.544 4.893 4.350 -0.001 0.000 0.282 205 E C -0.876 175.753 176.600 0.048 0.000 1.046 205 E CA -0.438 56.008 56.400 0.076 0.000 0.857 205 E CB 0.870 30.662 29.700 0.152 0.000 1.055 205 E HN 0.716 nan 8.360 nan 0.000 0.409 206 A N 4.830 127.652 122.820 0.003 0.000 2.413 206 A HA 0.535 4.855 4.320 -0.001 0.000 0.307 206 A C -0.785 176.810 177.584 0.018 0.000 1.087 206 A CA -0.797 51.291 52.037 0.086 0.000 0.750 206 A CB 0.974 20.029 19.000 0.093 0.000 1.296 206 A HN 0.701 nan 8.150 nan 0.000 0.423 207 I N 2.870 123.487 120.570 0.079 0.000 2.312 207 I HA 0.297 4.466 4.170 -0.001 0.000 0.291 207 I C -2.135 174.010 176.117 0.047 0.000 1.031 207 I CA -1.824 59.492 61.300 0.027 0.000 1.293 207 I CB 1.599 39.624 38.000 0.042 0.000 1.403 207 I HN 0.358 nan 8.210 nan 0.000 0.484 208 P HA 0.201 nan 4.420 nan 0.000 0.287 208 P C 0.244 177.593 177.300 0.082 0.000 1.281 208 P CA -0.227 62.898 63.100 0.043 0.000 0.781 208 P CB 1.154 32.827 31.700 -0.044 0.000 0.903 209 L N 1.965 123.291 121.223 0.172 0.000 2.513 209 L HA 0.231 4.571 4.340 -0.001 0.000 0.222 209 L C 0.252 177.327 176.870 0.340 0.000 1.096 209 L CA 0.528 55.523 54.840 0.260 0.000 0.857 209 L CB -0.069 42.145 42.059 0.258 0.000 1.026 209 L HN 0.373 nan 8.230 nan 0.000 0.469 210 Y N 0.409 120.775 120.300 0.110 0.000 2.442 210 Y HA 0.601 5.151 4.550 -0.001 0.000 0.330 210 Y C -1.623 174.275 175.900 -0.002 0.000 1.100 210 Y CA -0.994 57.147 58.100 0.067 0.000 1.034 210 Y CB 1.351 39.837 38.460 0.043 0.000 1.285 210 Y HN -0.229 nan 8.280 nan 0.000 0.440 211 L N 6.701 127.534 121.223 -0.651 0.000 2.528 211 L HA 0.548 4.888 4.340 -0.001 0.000 0.267 211 L C -1.491 174.927 176.870 -0.752 0.000 0.961 211 L CA -0.507 53.907 54.840 -0.709 0.000 0.866 211 L CB 1.932 43.386 42.059 -1.008 0.000 1.248 211 L HN 0.610 nan 8.230 nan 0.000 0.404 212 E N 3.967 123.893 120.200 -0.458 0.000 2.343 212 E HA 0.413 4.763 4.350 -0.001 0.000 0.278 212 E C -0.948 175.719 176.600 0.112 0.000 0.910 212 E CA -0.796 55.545 56.400 -0.098 0.000 0.757 212 E CB 3.235 32.856 29.700 -0.132 0.000 1.218 212 E HN 0.357 nan 8.360 nan 0.000 0.435 213 I N 2.066 122.787 120.570 0.252 0.000 2.618 213 I HA -0.076 4.094 4.170 -0.001 0.000 0.284 213 I C 1.335 177.528 176.117 0.128 0.000 1.146 213 I CA 0.574 61.994 61.300 0.200 0.000 1.425 213 I CB 0.255 38.354 38.000 0.165 0.000 1.383 213 I HN 0.200 nan 8.210 nan 0.000 0.562 214 Q N 0.000 119.868 119.800 0.113 0.000 2.315 214 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 214 Q CA 0.000 55.854 55.803 0.086 0.000 1.022 214 Q CB 0.000 28.784 28.738 0.077 0.000 1.108 214 Q HN 0.000 nan 8.270 nan 0.000 0.481