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_A 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 0.000 175.840 175.800 0.067 0.000 0.967 39 F CA 0.000 58.039 58.000 0.065 0.000 1.383 39 F CB 0.000 39.036 39.000 0.061 0.000 1.145 40 D N 8.224 128.199 120.400 -0.708 0.000 2.454 40 D HA 0.435 5.075 4.640 -0.000 0.000 0.225 40 D C -2.591 173.260 176.300 -0.748 0.000 1.081 40 D CA -1.997 51.696 54.000 -0.511 0.000 0.864 40 D CB 1.644 42.297 40.800 -0.246 0.000 1.040 40 D HN 0.207 nan 8.370 nan 0.000 0.517 44 Y N 1.666 121.900 120.300 -0.110 0.000 2.165 44 Y HA -0.015 4.535 4.550 -0.000 0.000 0.286 44 Y C 2.194 178.119 175.900 0.042 0.000 1.155 44 Y CA 2.702 60.802 58.100 -0.001 0.000 1.164 44 Y CB -0.152 38.360 38.460 0.087 0.000 0.978 44 Y HN 0.390 nan 8.280 nan 0.000 0.513 45 A N -0.026 122.921 122.820 0.212 0.000 1.902 45 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 45 A C 2.196 179.780 177.584 -0.001 0.000 1.181 45 A CA 1.933 54.046 52.037 0.126 0.000 0.623 45 A CB -0.681 18.350 19.000 0.051 0.000 0.818 45 A HN 0.422 nan 8.150 nan 0.000 0.443 46 R N 0.420 120.857 120.500 -0.106 0.000 2.096 46 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 46 R C 1.851 177.805 176.300 -0.576 0.000 1.127 46 R CA 2.137 58.053 56.100 -0.307 0.000 0.968 46 R CB -0.595 29.545 30.300 -0.266 0.000 0.861 46 R HN 0.700 nan 8.270 nan 0.000 0.440 47 E N -0.099 119.909 120.200 -0.320 0.000 2.072 47 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 47 E C 1.994 178.527 176.600 -0.111 0.000 0.985 47 E CA 1.383 57.659 56.400 -0.207 0.000 0.801 47 E CB -0.160 29.424 29.700 -0.194 0.000 0.750 47 E HN 0.304 nan 8.360 nan 0.000 0.452 48 L N 0.441 121.628 121.223 -0.060 0.000 2.083 48 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 48 L C 2.441 179.388 176.870 0.130 0.000 1.083 48 L CA 1.081 55.959 54.840 0.063 0.000 0.752 48 L CB -0.469 41.695 42.059 0.175 0.000 0.899 48 L HN 0.440 nan 8.230 nan 0.000 0.433 49 W N 0.923 122.150 121.300 -0.121 0.000 2.379 49 W HA -0.173 4.486 4.660 -0.000 0.000 0.307 49 W C 1.027 177.575 176.519 0.048 0.000 1.200 49 W CA 0.203 57.502 57.345 -0.077 0.000 1.297 49 W CB -0.025 29.333 29.460 -0.171 0.000 1.140 49 W HN -0.120 nan 8.180 nan 0.000 0.507 53 Q N 0.693 120.253 119.800 -0.401 0.000 2.096 53 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 53 Q C -0.069 175.787 176.000 -0.240 0.000 0.982 53 Q CA 1.638 57.182 55.803 -0.431 0.000 0.850 53 Q CB -0.158 28.248 28.738 -0.553 0.000 0.901 53 Q HN 0.525 nan 8.270 nan 0.000 0.422 58 E N 0.816 120.946 120.200 -0.118 0.000 2.400 58 E HA 0.299 4.649 4.350 -0.000 0.000 0.195 58 E C -0.087 176.456 176.600 -0.094 0.000 1.012 58 E CA 0.574 56.918 56.400 -0.094 0.000 0.875 58 E CB 0.394 30.046 29.700 -0.079 0.000 0.859 58 E HN 0.329 nan 8.360 nan 0.000 0.498 59 G N 1.135 109.868 108.800 -0.112 0.000 3.306 59 G HA2 0.027 3.986 3.960 -0.000 0.000 0.672 59 G HA3 0.027 3.986 3.960 -0.000 0.000 0.672 59 G C -1.545 173.288 174.900 -0.112 0.000 1.212 59 G CA -0.441 44.591 45.100 -0.113 0.000 1.150 59 G HN 0.109 nan 8.290 nan 0.000 0.509 60 L N 1.920 123.074 121.223 -0.116 0.000 2.505 60 L HA 0.944 5.284 4.340 -0.000 0.000 0.266 60 L C 0.237 177.053 176.870 -0.090 0.000 0.954 60 L CA 1.106 55.887 54.840 -0.100 0.000 0.852 60 L CB 2.138 44.157 42.059 -0.066 0.000 1.282 60 L HN 2.626 nan 8.230 nan 0.000 0.403 61 G N 2.440 111.169 108.800 -0.118 0.000 2.697 61 G HA2 -0.023 3.936 3.960 -0.000 0.000 0.684 61 G HA3 -0.023 3.936 3.960 -0.000 0.000 0.684 61 G C -1.585 173.246 174.900 -0.115 0.000 1.274 61 G CA -0.885 44.185 45.100 -0.049 0.000 0.806 61 G HN 0.507 nan 8.290 nan 0.000 0.644 62 Y N 0.490 120.817 120.300 0.045 0.000 2.301 62 Y HA 0.420 4.970 4.550 -0.000 0.000 0.328 62 Y C 1.201 177.078 175.900 -0.038 0.000 1.242 62 Y CA 0.568 58.674 58.100 0.011 0.000 1.323 62 Y CB 0.973 39.421 38.460 -0.019 0.000 1.266 62 Y HN 0.755 nan 8.280 nan 0.000 0.527 63 D N 1.341 121.815 120.400 0.124 0.000 2.502 63 D HA 0.078 4.717 4.640 -0.000 0.000 0.249 63 D C 0.815 177.132 176.300 0.027 0.000 1.188 63 D CA 0.647 54.673 54.000 0.043 0.000 0.890 63 D CB 0.873 41.700 40.800 0.046 0.000 1.140 63 D HN 0.673 nan 8.370 nan 0.000 0.505 64 A N 3.359 126.214 122.820 0.058 0.000 1.892 64 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 64 A C 2.228 179.867 177.584 0.093 0.000 1.188 64 A CA 1.595 53.718 52.037 0.143 0.000 0.631 64 A CB -0.669 18.514 19.000 0.305 0.000 0.822 64 A HN 0.551 nan 8.150 nan 0.000 0.447 65 V N -0.040 119.916 119.914 0.069 0.000 2.295 65 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 65 V C 2.587 178.696 176.094 0.025 0.000 1.049 65 V CA 2.113 64.444 62.300 0.052 0.000 1.024 65 V CB -0.730 31.121 31.823 0.046 0.000 0.648 65 V HN 0.551 nan 8.190 nan 0.000 0.447 66 E N 0.106 120.306 120.200 0.000 0.000 2.058 66 E HA -0.182 4.167 4.350 -0.000 0.000 0.194 66 E C 2.308 178.840 176.600 -0.112 0.000 0.997 66 E CA 1.621 58.012 56.400 -0.015 0.000 0.801 66 E CB -0.271 29.438 29.700 0.014 0.000 0.746 66 E HN 0.471 nan 8.360 nan 0.000 0.450 67 V N 1.888 121.611 119.914 -0.318 0.000 2.255 67 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 67 V C 2.593 178.666 176.094 -0.035 0.000 1.051 67 V CA 1.547 63.596 62.300 -0.417 0.000 1.018 67 V CB -0.595 31.014 31.823 -0.356 0.000 0.641 67 V HN 0.262 nan 8.190 nan 0.000 0.445 68 L N 0.106 121.346 121.223 0.028 0.000 2.046 68 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 68 L C 2.489 179.422 176.870 0.106 0.000 1.077 68 L CA 1.600 56.496 54.840 0.092 0.000 0.747 68 L CB -0.971 41.166 42.059 0.130 0.000 0.896 68 L HN 0.398 nan 8.230 nan 0.000 0.432 69 N N -0.128 118.616 118.700 0.073 0.000 2.104 69 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 69 N C 1.850 177.417 175.510 0.094 0.000 1.024 69 N CA 1.886 54.979 53.050 0.072 0.000 0.853 69 N CB -0.533 37.989 38.487 0.058 0.000 1.008 69 N HN 0.295 nan 8.380 nan 0.000 0.424 70 T N 1.558 116.190 114.554 0.130 0.000 2.821 70 T HA 0.016 4.366 4.350 -0.000 0.000 0.267 70 T C 2.150 176.926 174.700 0.127 0.000 1.046 70 T CA 0.528 62.732 62.100 0.172 0.000 1.139 70 T CB -0.221 68.861 68.868 0.357 0.000 0.871 70 T HN 0.132 nan 8.240 nan 0.000 0.454 71 L N 0.980 122.275 121.223 0.119 0.000 2.046 71 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 71 L C 2.433 179.339 176.870 0.060 0.000 1.077 71 L CA 1.202 56.080 54.840 0.063 0.000 0.747 71 L CB -0.522 41.554 42.059 0.028 0.000 0.896 71 L HN 0.156 nan 8.230 nan 0.000 0.432 72 D N -0.622 119.838 120.400 0.100 0.000 2.178 72 D HA -0.200 4.440 4.640 -0.000 0.000 0.202 72 D C 2.030 178.368 176.300 0.063 0.000 0.974 72 D CA 1.092 55.153 54.000 0.103 0.000 0.841 72 D CB 0.066 40.929 40.800 0.105 0.000 0.953 72 D HN 0.452 nan 8.370 nan 0.000 0.478 73 E N -0.251 119.982 120.200 0.056 0.000 2.086 73 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 73 E C 0.130 176.746 176.600 0.027 0.000 0.975 73 E CA 0.514 56.938 56.400 0.041 0.000 0.813 73 E CB 0.409 30.137 29.700 0.046 0.000 0.768 73 E HN -0.058 nan 8.360 nan 0.000 0.457 74 N N -0.416 118.297 118.700 0.021 0.000 3.151 74 N HA 0.129 4.869 4.740 -0.000 0.000 0.219 74 N C -2.573 172.911 175.510 -0.043 0.000 1.434 74 N CA -1.109 51.938 53.050 -0.004 0.000 0.767 74 N CB 1.488 39.975 38.487 -0.001 0.000 1.564 74 N HN -0.135 nan 8.380 nan 0.000 0.612 75 P HA -0.095 nan 4.420 nan 0.000 0.218 75 P C 1.059 178.069 177.300 -0.484 0.000 1.149 75 P CA 0.984 63.943 63.100 -0.234 0.000 0.817 75 P CB 0.568 32.178 31.700 -0.150 0.000 0.785 76 E N -0.465 119.604 120.200 -0.220 0.000 2.106 76 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 76 E C 1.864 178.416 176.600 -0.081 0.000 0.984 76 E CA 0.633 56.974 56.400 -0.099 0.000 0.806 76 E CB -0.594 29.111 29.700 0.009 0.000 0.750 76 E HN -0.013 nan 8.360 nan 0.000 0.458 77 L N 1.060 122.236 121.223 -0.078 0.000 2.042 77 L HA -0.112 4.227 4.340 -0.000 0.000 0.210 77 L C 2.318 179.124 176.870 -0.107 0.000 1.076 77 L CA 2.213 57.004 54.840 -0.080 0.000 0.749 77 L CB -0.868 41.158 42.059 -0.055 0.000 0.893 77 L HN 0.227 nan 8.230 nan 0.000 0.432 78 A N -1.245 121.549 122.820 -0.043 0.000 1.883 78 A HA -0.265 4.054 4.320 -0.000 0.000 0.217 78 A C 2.168 179.846 177.584 0.157 0.000 1.186 78 A CA 1.880 54.014 52.037 0.161 0.000 0.624 78 A CB -0.990 18.176 19.000 0.277 0.000 0.822 78 A HN 0.666 nan 8.150 nan 0.000 0.444 79 H N -0.075 119.089 119.070 0.155 0.000 2.319 79 H HA -0.083 4.472 4.556 -0.000 0.000 0.299 79 H C 1.370 176.629 175.328 -0.115 0.000 1.092 79 H CA 1.256 57.313 56.048 0.014 0.000 1.302 79 H CB -0.830 28.948 29.762 0.028 0.000 1.373 79 H HN 0.659 nan 8.280 nan 0.000 0.497 86 V N 3.395 123.437 119.914 0.213 0.000 2.487 86 V HA 0.899 5.019 4.120 -0.000 0.000 0.298 86 V C 0.865 177.026 176.094 0.111 0.000 1.028 86 V CA 0.746 63.112 62.300 0.111 0.000 0.860 86 V CB 0.981 32.822 31.823 0.029 0.000 0.991 86 V HN 1.746 nan 8.190 nan 0.000 0.427 87 G N 4.258 113.095 108.800 0.061 0.000 2.566 87 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.280 87 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.280 87 G C 0.638 175.572 174.900 0.057 0.000 1.225 87 G CA 0.689 45.820 45.100 0.051 0.000 0.966 87 G HN 1.862 nan 8.290 nan 0.000 0.560 88 V N -1.398 118.550 119.914 0.056 0.000 3.319 88 V HA 0.639 4.759 4.120 -0.000 0.000 0.317 88 V C 1.263 177.389 176.094 0.054 0.000 1.411 88 V CA 1.027 63.354 62.300 0.045 0.000 1.112 88 V CB -0.256 31.585 31.823 0.029 0.000 1.031 88 V HN 1.983 nan 8.190 nan 0.000 0.448 89 S N 1.111 116.866 115.700 0.093 0.000 2.617 89 S HA 0.235 4.705 4.470 -0.000 0.000 0.259 89 S C 0.699 175.324 174.600 0.043 0.000 1.301 89 S CA 0.132 58.398 58.200 0.110 0.000 0.984 89 S CB 0.464 63.809 63.200 0.241 0.000 0.954 89 S HN 0.479 nan 8.310 nan 0.000 0.572 90 N N -0.236 118.432 118.700 -0.053 0.000 2.270 90 N HA 0.155 4.895 4.740 -0.000 0.000 0.198 90 N C -1.019 174.286 175.510 -0.343 0.000 1.117 90 N CA 0.167 53.093 53.050 -0.206 0.000 0.845 90 N CB -0.229 38.098 38.487 -0.266 0.000 0.980 90 N HN 0.582 nan 8.380 nan 0.000 0.486 91 Y N 1.000 121.225 120.300 -0.125 0.000 2.309 91 Y HA 0.294 4.844 4.550 -0.000 0.000 0.327 91 Y C 0.803 176.457 175.900 -0.411 0.000 1.172 91 Y CA -0.313 57.617 58.100 -0.284 0.000 1.280 91 Y CB 0.840 39.119 38.460 -0.301 0.000 1.234 91 Y HN -0.340 nan 8.280 nan 0.000 0.512 92 R N 3.279 123.560 120.500 -0.365 0.000 2.409 92 R HA 0.293 4.633 4.340 -0.000 0.000 0.313 92 R C -1.857 174.224 176.300 -0.365 0.000 0.953 92 R CA -1.117 54.779 56.100 -0.340 0.000 0.849 92 R CB 0.815 30.886 30.300 -0.382 0.000 1.171 92 R HN 0.654 nan 8.270 nan 0.000 0.458 93 Y N 2.774 123.029 120.300 -0.075 0.000 2.342 93 Y HA 0.353 4.902 4.550 -0.000 0.000 0.338 93 Y C -0.147 175.638 175.900 -0.192 0.000 0.965 93 Y CA -0.590 57.483 58.100 -0.044 0.000 1.159 93 Y CB 1.062 39.524 38.460 0.003 0.000 1.157 93 Y HN 0.392 nan 8.280 nan 0.000 0.486 94 Y N 3.658 123.841 120.300 -0.195 0.000 2.420 94 Y HA 0.582 5.132 4.550 -0.000 0.000 0.334 94 Y C -0.291 175.494 175.900 -0.191 0.000 1.094 94 Y CA -1.224 56.673 58.100 -0.339 0.000 1.126 94 Y CB 1.859 39.647 38.460 -1.120 0.000 1.217 94 Y HN 0.506 nan 8.280 nan 0.000 0.462 95 I N 5.678 126.347 120.570 0.165 0.000 2.478 95 I HA 0.562 4.732 4.170 -0.000 0.000 0.287 95 I C -1.322 174.951 176.117 0.261 0.000 1.042 95 I CA -0.768 60.648 61.300 0.193 0.000 1.067 95 I CB 0.778 38.872 38.000 0.156 0.000 1.233 95 I HN 0.634 nan 8.210 nan 0.000 0.431 96 I N 4.843 125.586 120.570 0.290 0.000 2.740 96 I HA 0.646 4.816 4.170 -0.000 0.000 0.303 96 I C -1.197 175.042 176.117 0.203 0.000 1.044 96 I CA -0.555 60.921 61.300 0.293 0.000 1.064 96 I CB 2.073 40.320 38.000 0.413 0.000 1.249 96 I HN 0.702 nan 8.210 nan 0.000 0.433 97 Q N 3.497 123.312 119.800 0.025 0.000 2.421 97 Q HA 0.919 5.259 4.340 -0.000 0.000 0.280 97 Q C -0.859 174.840 176.000 -0.502 0.000 1.085 97 Q CA -0.907 54.744 55.803 -0.253 0.000 0.807 97 Q CB 2.808 31.452 28.738 -0.158 0.000 1.405 97 Q HN 1.133 nan 8.270 nan 0.000 0.419 98 G N 0.066 108.229 108.800 -1.062 0.000 2.341 98 G HA2 0.427 4.387 3.960 -0.000 0.000 0.299 98 G HA3 0.427 4.387 3.960 -0.000 0.000 0.299 98 G C -1.790 172.689 174.900 -0.701 0.000 1.274 98 G CA -0.323 44.326 45.100 -0.752 0.000 0.853 98 G HN 0.572 nan 8.290 nan 0.000 0.493 99 V N 0.337 120.151 119.914 -0.166 0.000 2.531 99 V HA 0.835 4.955 4.120 -0.000 0.000 0.301 99 V C 0.598 176.859 176.094 0.277 0.000 1.034 99 V CA 0.243 62.589 62.300 0.077 0.000 0.865 99 V CB 1.306 33.156 31.823 0.044 0.000 0.995 99 V HN 1.435 nan 8.190 nan 0.000 0.424 100 G N 2.516 111.540 108.800 0.373 0.000 2.569 100 G HA2 0.676 4.636 3.960 -0.000 0.000 0.300 100 G HA3 0.676 4.636 3.960 -0.000 0.000 0.300 100 G C -1.370 173.622 174.900 0.153 0.000 1.269 100 G CA -0.492 44.763 45.100 0.259 0.000 0.959 100 G HN 0.666 nan 8.290 nan 0.000 0.478 101 E N 0.716 120.977 120.200 0.101 0.000 2.175 101 E HA 0.359 4.709 4.350 -0.000 0.000 0.278 101 E C -0.120 176.519 176.600 0.065 0.000 0.969 101 E CA -0.662 55.785 56.400 0.078 0.000 0.796 101 E CB 1.082 30.817 29.700 0.058 0.000 1.104 101 E HN 0.335 nan 8.360 nan 0.000 0.395 102 I N 5.080 125.694 120.570 0.073 0.000 2.587 102 I HA -0.059 4.111 4.170 -0.000 0.000 0.284 102 I C 0.874 177.019 176.117 0.047 0.000 1.134 102 I CA -0.134 61.207 61.300 0.068 0.000 1.410 102 I CB 0.840 38.891 38.000 0.086 0.000 1.392 102 I HN 0.532 nan 8.210 nan 0.000 0.545 103 V N 4.705 124.643 119.914 0.039 0.000 2.922 103 V HA 0.112 4.232 4.120 -0.000 0.000 0.242 103 V C 0.583 176.690 176.094 0.020 0.000 1.094 103 V CA 0.744 63.058 62.300 0.023 0.000 1.106 103 V CB -0.044 31.788 31.823 0.014 0.000 0.799 103 V HN 0.851 nan 8.190 nan 0.000 0.474 104 E N -0.637 119.582 120.200 0.031 0.000 2.363 104 E HA 0.507 4.857 4.350 -0.000 0.000 0.281 104 E C -1.627 175.004 176.600 0.052 0.000 0.953 104 E CA -0.504 55.912 56.400 0.026 0.000 0.778 104 E CB 2.195 31.897 29.700 0.003 0.000 1.220 104 E HN 0.216 nan 8.360 nan 0.000 0.431 108 D N 0.570 121.021 120.400 0.085 0.000 2.479 108 D HA 0.485 5.124 4.640 -0.000 0.000 0.218 108 D C 1.000 177.278 176.300 -0.036 0.000 1.177 108 D CA -0.006 53.988 54.000 -0.010 0.000 0.830 108 D CB 1.080 41.877 40.800 -0.005 0.000 1.014 108 D HN 0.315 nan 8.370 nan 0.000 0.503 109 G N 0.372 109.235 108.800 0.105 0.000 2.327 109 G HA2 0.374 4.333 3.960 -0.000 0.000 0.291 109 G HA3 0.374 4.333 3.960 -0.000 0.000 0.291 109 G C -1.757 173.286 174.900 0.239 0.000 1.290 109 G CA -0.550 44.584 45.100 0.057 0.000 0.857 109 G HN 0.362 nan 8.290 nan 0.000 0.520 110 I N -1.820 118.866 120.570 0.193 0.000 2.608 110 I HA 0.794 4.964 4.170 -0.000 0.000 0.295 110 I C -0.642 175.641 176.117 0.277 0.000 1.049 110 I CA -1.282 60.145 61.300 0.212 0.000 1.063 110 I CB 2.104 40.194 38.000 0.151 0.000 1.248 110 I HN 0.443 nan 8.210 nan 0.000 0.424 111 L N 6.059 127.407 121.223 0.210 0.000 2.292 111 L HA 0.660 5.000 4.340 -0.000 0.000 0.284 111 L C -0.204 176.705 176.870 0.064 0.000 1.065 111 L CA -0.570 54.354 54.840 0.139 0.000 0.806 111 L CB 1.585 43.675 42.059 0.052 0.000 1.175 111 L HN 0.499 nan 8.230 nan 0.000 0.431 115 R N 0.973 121.481 120.500 0.013 0.000 2.795 115 R HA 0.757 5.097 4.340 -0.000 0.000 0.275 115 R C -0.850 175.437 176.300 -0.022 0.000 0.981 115 R CA -0.733 55.362 56.100 -0.007 0.000 0.917 115 R CB 1.910 32.191 30.300 -0.032 0.000 1.202 115 R HN 0.256 nan 8.270 nan 0.000 0.469 116 E N 1.434 121.624 120.200 -0.017 0.000 2.312 116 E HA 0.135 4.485 4.350 -0.000 0.000 0.259 116 E C 0.044 176.623 176.600 -0.036 0.000 1.122 116 E CA -0.296 56.092 56.400 -0.020 0.000 0.922 116 E CB 0.438 30.133 29.700 -0.009 0.000 1.109 116 E HN 0.523 nan 8.360 nan 0.000 0.442 117 N N 0.272 118.952 118.700 -0.034 0.000 2.741 117 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 117 N C -0.280 175.193 175.510 -0.061 0.000 1.112 117 N CA 0.830 53.857 53.050 -0.039 0.000 0.750 117 N CB -0.584 37.884 38.487 -0.031 0.000 1.119 117 N HN 0.274 nan 8.380 nan 0.000 0.561 121 P HA 0.210 nan 4.420 nan 0.000 0.266 121 P C 0.212 177.521 177.300 0.014 0.000 1.193 121 P CA 0.255 63.348 63.100 -0.012 0.000 0.770 121 P CB 0.372 32.075 31.700 0.005 0.000 0.836 122 D N 0.749 121.149 120.400 0.001 0.000 2.123 122 D HA -0.023 4.617 4.640 -0.000 0.000 0.200 122 D C 0.529 176.896 176.300 0.112 0.000 0.976 122 D CA 1.354 55.392 54.000 0.062 0.000 0.831 122 D CB 0.232 41.041 40.800 0.015 0.000 0.974 122 D HN 0.255 nan 8.370 nan 0.000 0.469 123 L N 0.218 121.451 121.223 0.016 0.000 2.408 123 L HA 0.321 4.660 4.340 -0.000 0.000 0.268 123 L C -1.046 175.863 176.870 0.065 0.000 0.986 123 L CA -0.973 53.843 54.840 -0.039 0.000 0.820 123 L CB 2.627 44.563 42.059 -0.203 0.000 1.303 123 L HN -0.181 nan 8.230 nan 0.000 0.411 124 F N 4.607 124.503 119.950 -0.089 0.000 2.332 124 F HA 0.483 5.010 4.527 -0.000 0.000 0.368 124 F C -0.797 174.966 175.800 -0.061 0.000 1.110 124 F CA -0.998 56.970 58.000 -0.054 0.000 1.087 124 F CB 0.675 39.670 39.000 -0.008 0.000 1.235 124 F HN 0.206 nan 8.300 nan 0.000 0.470 125 L N 6.819 127.881 121.223 -0.267 0.000 2.282 125 L HA 0.350 4.690 4.340 -0.000 0.000 0.287 125 L C 0.216 176.730 176.870 -0.593 0.000 1.075 125 L CA -0.307 54.311 54.840 -0.370 0.000 0.839 125 L CB 0.125 42.029 42.059 -0.258 0.000 1.219 125 L HN 0.714 nan 8.230 nan 0.000 0.434 126 S N 0.586 115.849 115.700 -0.728 0.000 2.677 126 S HA 0.390 4.860 4.470 -0.000 0.000 0.304 126 S C 0.388 174.706 174.600 -0.469 0.000 1.108 126 S CA -0.905 56.822 58.200 -0.788 0.000 0.944 126 S CB 1.693 64.261 63.200 -1.053 0.000 1.127 126 S HN 0.611 nan 8.310 nan 0.000 0.511 127 N N -0.590 117.800 118.700 -0.516 0.000 2.314 127 N HA 0.017 4.757 4.740 -0.000 0.000 0.200 127 N C -0.382 174.852 175.510 -0.459 0.000 1.135 127 N CA -0.207 52.598 53.050 -0.408 0.000 0.835 127 N CB -0.618 37.679 38.487 -0.316 0.000 0.989 127 N HN 0.664 nan 8.380 nan 0.000 0.478 128 H N 1.381 120.302 119.070 -0.247 0.000 3.045 128 H HA 0.244 4.800 4.556 -0.000 0.000 0.254 128 H C -0.116 174.901 175.328 -0.519 0.000 1.747 128 H CA -0.226 55.611 56.048 -0.353 0.000 1.444 128 H CB -0.145 29.609 29.762 -0.014 0.000 1.778 128 H HN 0.230 nan 8.280 nan 0.000 0.544 129 I N 3.438 123.647 120.570 -0.602 0.000 2.328 129 I HA 0.251 4.421 4.170 -0.000 0.000 0.287 129 I C -0.542 175.259 176.117 -0.527 0.000 1.012 129 I CA -0.359 60.698 61.300 -0.406 0.000 1.195 129 I CB 0.364 38.211 38.000 -0.256 0.000 1.350 129 I HN 0.065 nan 8.210 nan 0.000 0.464 130 F N 3.153 123.102 119.950 -0.002 0.000 2.576 130 F HA 0.784 5.310 4.527 -0.000 0.000 0.313 130 F C 0.884 176.660 175.800 -0.040 0.000 1.078 130 F CA -0.500 57.487 58.000 -0.022 0.000 0.921 130 F CB 1.741 40.735 39.000 -0.011 0.000 1.232 130 F HN 0.688 nan 8.300 nan 0.000 0.459 131 G N 2.121 110.990 108.800 0.114 0.000 2.569 131 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.259 131 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.259 131 G C 0.122 174.992 174.900 -0.050 0.000 1.263 131 G CA 0.095 45.201 45.100 0.010 0.000 0.928 131 G HN 0.661 nan 8.290 nan 0.000 0.572 132 N N 1.417 120.083 118.700 -0.057 0.000 2.230 132 N HA 0.220 4.960 4.740 -0.000 0.000 0.202 132 N C 2.073 177.541 175.510 -0.071 0.000 1.119 132 N CA 1.380 54.363 53.050 -0.112 0.000 0.851 132 N CB 0.074 38.483 38.487 -0.130 0.000 0.990 132 N HN 0.874 nan 8.380 nan 0.000 0.497 133 G N 1.064 109.896 108.800 0.053 0.000 2.469 133 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 133 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 133 G C 1.497 176.445 174.900 0.081 0.000 1.150 133 G CA 0.600 45.795 45.100 0.158 0.000 0.763 133 G HN 0.296 nan 8.290 nan 0.000 0.561 134 I N 0.796 121.393 120.570 0.045 0.000 2.233 134 I HA -0.131 4.039 4.170 -0.000 0.000 0.243 134 I C 2.949 179.091 176.117 0.043 0.000 1.093 134 I CA 1.180 62.516 61.300 0.059 0.000 1.380 134 I CB -0.285 37.747 38.000 0.055 0.000 1.067 134 I HN 0.174 nan 8.210 nan 0.000 0.413 135 V N -0.967 118.957 119.914 0.017 0.000 2.515 135 V HA -0.134 3.986 4.120 -0.000 0.000 0.250 135 V C 1.995 178.086 176.094 -0.005 0.000 1.058 135 V CA 1.816 64.153 62.300 0.061 0.000 1.064 135 V CB -0.922 30.982 31.823 0.136 0.000 0.675 135 V HN 0.348 nan 8.190 nan 0.000 0.461 136 N N 1.615 120.210 118.700 -0.174 0.000 2.250 136 N HA 0.107 4.847 4.740 -0.000 0.000 0.181 136 N C 1.930 177.253 175.510 -0.312 0.000 1.017 136 N CA 1.832 54.617 53.050 -0.443 0.000 0.866 136 N CB -0.584 37.186 38.487 -1.194 0.000 0.985 136 N HN 0.609 nan 8.380 nan 0.000 0.429 137 A N 0.248 122.995 122.820 -0.121 0.000 1.930 137 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 137 A C 2.264 179.890 177.584 0.071 0.000 1.175 137 A CA 2.131 54.221 52.037 0.088 0.000 0.627 137 A CB -0.866 18.235 19.000 0.168 0.000 0.815 137 A HN 0.484 nan 8.150 nan 0.000 0.443 138 T N -4.890 109.698 114.554 0.056 0.000 3.051 138 T HA 0.371 4.721 4.350 -0.000 0.000 0.255 138 T C 1.514 176.246 174.700 0.053 0.000 1.085 138 T CA 1.174 63.314 62.100 0.066 0.000 1.109 138 T CB -0.148 68.772 68.868 0.088 0.000 0.921 138 T HN 1.676 nan 8.240 nan 0.000 0.488 139 G N 1.211 110.037 108.800 0.043 0.000 2.168 139 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 139 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 139 G C 0.583 175.527 174.900 0.072 0.000 0.997 139 G CA 0.434 45.561 45.100 0.046 0.000 0.708 139 G HN 0.575 nan 8.290 nan 0.000 0.520 140 I N 0.311 120.941 120.570 0.099 0.000 2.493 140 I HA 0.478 4.648 4.170 -0.000 0.000 0.254 140 I C 1.579 177.801 176.117 0.176 0.000 1.160 140 I CA 2.137 63.510 61.300 0.122 0.000 1.445 140 I CB -0.027 38.057 38.000 0.139 0.000 1.086 140 I HN 0.749 nan 8.210 nan 0.000 0.433 145 D N 0.575 120.871 120.400 -0.174 0.000 2.363 145 D HA 0.114 4.754 4.640 -0.000 0.000 0.220 145 D C -0.269 175.652 176.300 -0.632 0.000 0.994 145 D CA 0.763 54.528 54.000 -0.391 0.000 0.890 145 D CB 0.056 40.532 40.800 -0.539 0.000 0.906 145 D HN 0.128 nan 8.370 nan 0.000 0.530 146 F N -0.456 119.375 119.950 -0.199 0.000 2.538 146 F HA 0.151 4.678 4.527 -0.000 0.000 0.325 146 F C 1.506 177.177 175.800 -0.215 0.000 1.066 146 F CA -0.951 56.893 58.000 -0.260 0.000 0.946 146 F CB 1.668 40.489 39.000 -0.298 0.000 1.199 146 F HN -0.371 nan 8.300 nan 0.000 0.473 147 D N -0.269 120.098 120.400 -0.056 0.000 2.249 147 D HA 0.092 4.732 4.640 -0.000 0.000 0.205 147 D C 0.501 176.769 176.300 -0.054 0.000 0.962 147 D CA 0.874 54.837 54.000 -0.061 0.000 0.860 147 D CB 0.178 40.937 40.800 -0.069 0.000 0.955 147 D HN 0.349 nan 8.370 nan 0.000 0.505 148 R N -0.725 119.728 120.500 -0.078 0.000 2.750 148 R HA 0.556 4.895 4.340 -0.000 0.000 0.281 148 R C 0.821 177.077 176.300 -0.073 0.000 0.972 148 R CA -0.590 55.467 56.100 -0.073 0.000 0.912 148 R CB 1.881 32.127 30.300 -0.090 0.000 1.187 148 R HN 0.065 nan 8.270 nan 0.000 0.464 149 I N 1.166 121.709 120.570 -0.045 0.000 2.286 149 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 149 I C 2.159 178.246 176.117 -0.050 0.000 1.115 149 I CA 1.131 62.419 61.300 -0.019 0.000 1.392 149 I CB -0.089 37.912 38.000 0.002 0.000 1.065 149 I HN 0.569 nan 8.210 nan 0.000 0.418 150 I N 1.297 121.827 120.570 -0.066 0.000 2.286 150 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 150 I C 1.874 177.921 176.117 -0.116 0.000 1.115 150 I CA 1.755 63.011 61.300 -0.072 0.000 1.392 150 I CB -0.672 37.305 38.000 -0.039 0.000 1.065 150 I HN 0.171 nan 8.210 nan 0.000 0.418 151 D N -0.150 120.135 120.400 -0.192 0.000 2.144 151 D HA -0.234 4.406 4.640 -0.000 0.000 0.199 151 D C 2.016 178.000 176.300 -0.526 0.000 0.984 151 D CA 1.247 55.043 54.000 -0.340 0.000 0.834 151 D CB -0.504 39.844 40.800 -0.752 0.000 0.955 151 D HN 0.377 nan 8.370 nan 0.000 0.465 152 F N 2.195 121.594 119.950 -0.919 0.000 2.102 152 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 152 F C 1.893 177.359 175.800 -0.557 0.000 1.105 152 F CA 1.147 58.436 58.000 -1.186 0.000 1.239 152 F CB -0.378 38.126 39.000 -0.827 0.000 0.991 152 F HN -0.143 nan 8.300 nan 0.000 0.474 153 N N 0.846 119.291 118.700 -0.425 0.000 2.084 153 N HA -0.164 4.575 4.740 -0.000 0.000 0.190 153 N C 2.116 177.466 175.510 -0.265 0.000 1.030 153 N CA 1.794 54.619 53.050 -0.374 0.000 0.849 153 N CB -0.791 37.576 38.487 -0.200 0.000 1.012 153 N HN 0.342 nan 8.380 nan 0.000 0.423 154 L N 0.761 121.889 121.223 -0.158 0.000 2.083 154 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 154 L C 2.241 179.074 176.870 -0.061 0.000 1.083 154 L CA 1.070 55.869 54.840 -0.069 0.000 0.752 154 L CB -0.839 41.231 42.059 0.018 0.000 0.899 154 L HN 0.154 nan 8.230 nan 0.000 0.433 155 T N -0.048 114.464 114.554 -0.069 0.000 2.746 155 T HA -0.157 4.192 4.350 -0.000 0.000 0.267 155 T C 2.077 176.735 174.700 -0.069 0.000 1.039 155 T CA 1.293 63.397 62.100 0.007 0.000 1.142 155 T CB -0.260 68.671 68.868 0.106 0.000 0.866 155 T HN 0.446 nan 8.240 nan 0.000 0.444 156 A N 1.435 124.110 122.820 -0.242 0.000 1.908 156 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 156 A C 2.557 180.047 177.584 -0.156 0.000 1.181 156 A CA 2.201 54.090 52.037 -0.247 0.000 0.627 156 A CB -1.354 17.364 19.000 -0.469 0.000 0.818 156 A HN 0.478 nan 8.150 nan 0.000 0.445 157 T N -0.095 114.374 114.554 -0.142 0.000 2.684 157 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 157 T C 1.852 176.498 174.700 -0.090 0.000 1.036 157 T CA 1.539 63.580 62.100 -0.099 0.000 1.148 157 T CB -0.247 68.573 68.868 -0.080 0.000 0.863 157 T HN 0.466 nan 8.240 nan 0.000 0.436 158 E N 0.817 120.973 120.200 -0.073 0.000 2.077 158 E HA -0.041 4.308 4.350 -0.000 0.000 0.193 158 E C 2.197 178.737 176.600 -0.100 0.000 0.989 158 E CA 0.615 56.972 56.400 -0.072 0.000 0.800 158 E CB -0.541 29.135 29.700 -0.039 0.000 0.746 158 E HN 0.316 nan 8.360 nan 0.000 0.452 159 L N 1.396 122.571 121.223 -0.080 0.000 2.093 159 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 159 L C 0.707 177.475 176.870 -0.170 0.000 1.085 159 L CA 1.013 55.790 54.840 -0.104 0.000 0.755 159 L CB -0.363 41.690 42.059 -0.010 0.000 0.904 159 L HN -0.069 nan 8.230 nan 0.000 0.435 166 E N 0.748 120.879 120.200 -0.115 0.000 2.472 166 E HA 0.092 4.442 4.350 -0.000 0.000 0.196 166 E C 1.366 177.974 176.600 0.014 0.000 1.033 166 E CA 0.421 56.794 56.400 -0.044 0.000 0.886 166 E CB 1.287 30.955 29.700 -0.053 0.000 0.944 166 E HN -0.011 nan 8.360 nan 0.000 0.492 167 V N -0.306 119.586 119.914 -0.037 0.000 2.870 167 V HA -0.059 4.061 4.120 -0.000 0.000 0.232 167 V C 1.963 178.067 176.094 0.016 0.000 1.161 167 V CA 0.381 62.694 62.300 0.020 0.000 1.204 167 V CB 0.042 31.877 31.823 0.021 0.000 1.003 167 V HN 0.020 nan 8.190 nan 0.000 0.499 168 V N 0.992 120.884 119.914 -0.037 0.000 2.273 168 V HA -0.130 3.990 4.120 -0.000 0.000 0.242 168 V C 2.288 178.396 176.094 0.023 0.000 1.035 168 V CA 2.098 64.382 62.300 -0.027 0.000 1.013 168 V CB -0.873 30.884 31.823 -0.109 0.000 0.652 168 V HN 0.489 nan 8.190 nan 0.000 0.452 169 N N 0.227 118.912 118.700 -0.025 0.000 2.166 169 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 169 N C 2.127 177.644 175.510 0.011 0.000 1.019 169 N CA 1.681 54.720 53.050 -0.019 0.000 0.856 169 N CB -0.548 37.911 38.487 -0.047 0.000 0.993 169 N HN 0.442 nan 8.380 nan 0.000 0.426 170 S N 0.123 115.840 115.700 0.028 0.000 2.359 170 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 170 S C 1.793 176.440 174.600 0.078 0.000 1.035 170 S CA 0.874 59.102 58.200 0.048 0.000 1.018 170 S CB -0.431 62.808 63.200 0.064 0.000 0.876 170 S HN 0.335 nan 8.310 nan 0.000 0.448 171 F N 2.067 121.996 119.950 -0.034 0.000 2.186 171 F HA 0.235 4.762 4.527 -0.000 0.000 0.299 171 F C 0.972 176.754 175.800 -0.030 0.000 1.090 171 F CA 0.614 58.593 58.000 -0.035 0.000 1.307 171 F CB -0.268 38.704 39.000 -0.046 0.000 1.019 171 F HN 0.159 nan 8.300 nan 0.000 0.489 175 L N 2.148 123.170 121.223 -0.335 0.000 2.042 175 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 175 L C 1.147 177.929 176.870 -0.147 0.000 1.076 175 L CA 1.387 56.062 54.840 -0.275 0.000 0.749 175 L CB -0.381 41.503 42.059 -0.292 0.000 0.893 175 L HN 0.142 nan 8.230 nan 0.000 0.432 179 A N -0.088 122.676 122.820 -0.093 0.000 2.015 179 A HA 0.593 4.912 4.320 -0.000 0.000 0.219 179 A C 1.448 178.980 177.584 -0.086 0.000 1.163 179 A CA 2.055 54.034 52.037 -0.097 0.000 0.646 179 A CB -0.115 18.792 19.000 -0.154 0.000 0.806 179 A HN 1.694 nan 8.150 nan 0.000 0.448 180 G N -2.895 105.844 108.800 -0.102 0.000 2.495 180 G HA2 0.542 4.502 3.960 -0.000 0.000 0.294 180 G HA3 0.542 4.502 3.960 -0.000 0.000 0.294 180 G C -0.759 174.108 174.900 -0.054 0.000 1.397 180 G CA 0.299 45.365 45.100 -0.058 0.000 0.790 180 G HN 1.054 nan 8.290 nan 0.000 0.486 181 S N -2.101 113.588 115.700 -0.018 0.000 2.757 181 S HA 0.693 5.163 4.470 -0.000 0.000 0.285 181 S C -0.588 174.020 174.600 0.014 0.000 1.196 181 S CA -0.661 57.533 58.200 -0.010 0.000 0.856 181 S CB 0.984 64.177 63.200 -0.011 0.000 1.212 181 S HN 1.293 nan 8.310 nan 0.000 0.516 182 V N 1.821 121.744 119.914 0.015 0.000 2.644 182 V HA 0.394 4.513 4.120 -0.000 0.000 0.305 182 V C 1.710 177.817 176.094 0.023 0.000 1.053 182 V CA 2.038 64.351 62.300 0.022 0.000 1.186 182 V CB -0.207 31.625 31.823 0.015 0.000 0.895 182 V HN 1.872 nan 8.190 nan 0.000 0.490 183 G N 3.802 112.621 108.800 0.031 0.000 2.234 183 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.235 183 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.235 183 G C 0.433 175.357 174.900 0.040 0.000 0.997 183 G CA 0.139 45.257 45.100 0.031 0.000 0.623 183 G HN 0.760 nan 8.290 nan 0.000 0.514 184 S N 0.662 116.390 115.700 0.047 0.000 2.585 184 S HA 0.610 5.080 4.470 -0.000 0.000 0.273 184 S C 0.548 175.198 174.600 0.083 0.000 1.339 184 S CA -0.195 58.041 58.200 0.060 0.000 1.028 184 S CB 0.956 64.193 63.200 0.061 0.000 0.906 184 S HN 0.427 nan 8.310 nan 0.000 0.528 185 L N 2.464 123.739 121.223 0.088 0.000 2.307 185 L HA 0.560 4.900 4.340 -0.000 0.000 0.282 185 L C -0.844 176.106 176.870 0.134 0.000 1.051 185 L CA -0.689 54.213 54.840 0.104 0.000 0.804 185 L CB 1.246 43.356 42.059 0.084 0.000 1.197 185 L HN 0.299 nan 8.230 nan 0.000 0.431 186 V N 3.438 123.448 119.914 0.158 0.000 2.483 186 V HA 0.376 4.496 4.120 -0.000 0.000 0.297 186 V C 0.022 176.228 176.094 0.186 0.000 1.027 186 V CA -0.737 61.661 62.300 0.162 0.000 0.855 186 V CB 1.817 33.726 31.823 0.144 0.000 0.995 186 V HN 0.682 nan 8.190 nan 0.000 0.424 187 R N 3.916 124.485 120.500 0.114 0.000 2.389 187 R HA 0.554 4.894 4.340 -0.000 0.000 0.295 187 R C -0.940 175.443 176.300 0.138 0.000 1.075 187 R CA -0.106 56.054 56.100 0.101 0.000 1.005 187 R CB 0.555 30.941 30.300 0.142 0.000 0.987 187 R HN 0.695 nan 8.270 nan 0.000 0.452 188 F N 2.409 122.409 119.950 0.084 0.000 2.613 188 F HA 0.653 5.179 4.527 -0.000 0.000 0.314 188 F C -1.168 174.737 175.800 0.175 0.000 1.075 188 F CA -1.349 56.698 58.000 0.080 0.000 0.945 188 F CB 1.163 40.159 39.000 -0.007 0.000 1.310 188 F HN 0.165 nan 8.300 nan 0.000 0.467 189 I N 2.294 123.085 120.570 0.367 0.000 2.498 189 I HA 0.788 4.958 4.170 -0.000 0.000 0.290 189 I C -0.645 175.687 176.117 0.359 0.000 1.032 189 I CA -0.957 60.510 61.300 0.278 0.000 1.073 189 I CB 1.798 39.903 38.000 0.175 0.000 1.251 189 I HN 1.016 nan 8.210 nan 0.000 0.426 190 A N 5.362 128.413 122.820 0.386 0.000 2.556 190 A HA 0.883 5.203 4.320 -0.000 0.000 0.294 190 A C -1.085 176.684 177.584 0.309 0.000 1.091 190 A CA -0.643 51.583 52.037 0.316 0.000 0.704 190 A CB 2.082 21.248 19.000 0.277 0.000 1.300 190 A HN 0.576 nan 8.150 nan 0.000 0.406 191 V N -0.639 119.434 119.914 0.265 0.000 2.769 191 V HA 1.003 5.123 4.120 -0.000 0.000 0.312 191 V C -0.680 175.617 176.094 0.338 0.000 1.061 191 V CA -0.830 61.615 62.300 0.242 0.000 0.931 191 V CB 0.893 32.829 31.823 0.189 0.000 1.010 191 V HN 1.611 nan 8.190 nan 0.000 0.433 192 F N 0.112 120.200 119.950 0.229 0.000 2.668 192 F HA 0.912 5.439 4.527 -0.000 0.000 0.309 192 F C -0.673 175.271 175.800 0.241 0.000 1.117 192 F CA -0.724 57.383 58.000 0.179 0.000 0.951 192 F CB 1.564 40.616 39.000 0.087 0.000 1.323 192 F HN 0.494 nan 8.300 nan 0.000 0.451 193 T N 3.564 118.323 114.554 0.341 0.000 2.812 193 T HA 0.684 5.034 4.350 -0.000 0.000 0.282 193 T C -0.694 174.148 174.700 0.236 0.000 0.990 193 T CA -0.534 61.652 62.100 0.144 0.000 0.960 193 T CB 1.340 70.228 68.868 0.034 0.000 0.948 193 T HN 0.601 nan 8.240 nan 0.000 0.438 194 L N 2.841 124.185 121.223 0.201 0.000 2.333 194 L HA 0.648 4.988 4.340 -0.000 0.000 0.269 194 L C -0.471 176.416 176.870 0.028 0.000 1.010 194 L CA -1.199 53.752 54.840 0.185 0.000 0.818 194 L CB 1.641 43.885 42.059 0.308 0.000 1.306 194 L HN 0.378 nan 8.230 nan 0.000 0.430 198 E N 1.596 121.812 120.200 0.027 0.000 2.331 198 E HA 0.230 4.580 4.350 -0.000 0.000 0.272 198 E C -0.286 176.328 176.600 0.024 0.000 1.036 198 E CA 0.021 56.429 56.400 0.013 0.000 0.864 198 E CB 1.273 30.974 29.700 0.002 0.000 1.035 198 E HN -0.148 nan 8.360 nan 0.000 0.408 199 E N 2.406 122.610 120.200 0.006 0.000 2.384 199 E HA 0.013 4.363 4.350 -0.000 0.000 0.266 199 E C 0.244 176.826 176.600 -0.031 0.000 1.012 199 E CA -0.248 56.150 56.400 -0.002 0.000 0.901 199 E CB 0.468 30.167 29.700 -0.002 0.000 0.967 199 E HN 0.310 nan 8.360 nan 0.000 0.435 203 P HA 0.317 nan 4.420 nan 0.000 0.268 203 P C -0.601 176.701 177.300 0.003 0.000 1.205 203 P CA -0.034 63.139 63.100 0.120 0.000 0.771 203 P CB 0.572 32.325 31.700 0.087 0.000 0.858 204 I N 1.612 122.124 120.570 -0.097 0.000 2.452 204 I HA 0.052 4.222 4.170 -0.000 0.000 0.287 204 I C 1.119 177.170 176.117 -0.111 0.000 1.079 204 I CA -0.193 60.952 61.300 -0.259 0.000 1.387 204 I CB 0.197 37.840 38.000 -0.594 0.000 1.404 204 I HN 0.429 nan 8.210 nan 0.000 0.522 205 E N 6.015 126.206 120.200 -0.015 0.000 2.290 205 E HA 0.537 4.887 4.350 -0.000 0.000 0.277 205 E C -0.892 175.722 176.600 0.023 0.000 1.035 205 E CA -0.421 56.024 56.400 0.075 0.000 0.873 205 E CB 0.852 30.658 29.700 0.177 0.000 1.029 205 E HN 0.718 nan 8.360 nan 0.000 0.419 206 A N 5.013 127.823 122.820 -0.017 0.000 2.475 206 A HA 0.499 4.819 4.320 -0.000 0.000 0.301 206 A C -1.269 176.315 177.584 -0.001 0.000 1.059 206 A CA -0.813 51.269 52.037 0.075 0.000 0.710 206 A CB 1.105 20.153 19.000 0.081 0.000 1.288 206 A HN 0.553 nan 8.150 nan 0.000 0.408 207 I N 2.959 123.570 120.570 0.068 0.000 2.304 207 I HA 0.331 4.500 4.170 -0.000 0.000 0.291 207 I C -2.308 173.832 176.117 0.039 0.000 1.018 207 I CA -2.691 58.613 61.300 0.007 0.000 1.260 207 I CB 0.793 38.805 38.000 0.020 0.000 1.390 207 I HN 0.293 nan 8.210 nan 0.000 0.475 208 P HA 0.261 nan 4.420 nan 0.000 0.282 208 P C 0.481 177.827 177.300 0.076 0.000 1.262 208 P CA -0.204 62.916 63.100 0.033 0.000 0.773 208 P CB 1.277 32.939 31.700 -0.063 0.000 0.879 209 L N 1.988 123.316 121.223 0.176 0.000 2.556 209 L HA 0.248 4.588 4.340 -0.000 0.000 0.226 209 L C 0.278 177.369 176.870 0.368 0.000 1.089 209 L CA 0.436 55.441 54.840 0.274 0.000 0.864 209 L CB -0.042 42.191 42.059 0.291 0.000 1.067 209 L HN 0.364 nan 8.230 nan 0.000 0.477 210 Y N 0.487 120.862 120.300 0.126 0.000 2.442 210 Y HA 0.622 5.172 4.550 -0.000 0.000 0.330 210 Y C -1.679 174.220 175.900 -0.001 0.000 1.100 210 Y CA -1.060 57.088 58.100 0.080 0.000 1.034 210 Y CB 1.379 39.875 38.460 0.060 0.000 1.285 210 Y HN -0.229 nan 8.280 nan 0.000 0.440 211 L N 5.596 126.409 121.223 -0.683 0.000 2.516 211 L HA 0.579 4.919 4.340 -0.000 0.000 0.267 211 L C -1.602 174.764 176.870 -0.840 0.000 0.957 211 L CA -0.595 53.767 54.840 -0.797 0.000 0.860 211 L CB 2.156 43.558 42.059 -1.095 0.000 1.265 211 L HN 0.685 nan 8.230 nan 0.000 0.403 212 E N 3.306 123.163 120.200 -0.571 0.000 2.352 212 E HA 0.508 4.858 4.350 -0.000 0.000 0.280 212 E C -1.081 175.569 176.600 0.082 0.000 0.930 212 E CA -0.807 55.503 56.400 -0.150 0.000 0.765 212 E CB 2.292 31.867 29.700 -0.209 0.000 1.219 212 E HN 0.415 nan 8.360 nan 0.000 0.434 213 I N 2.622 123.344 120.570 0.253 0.000 2.618 213 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 213 I C 0.782 176.970 176.117 0.118 0.000 1.146 213 I CA 0.658 62.077 61.300 0.198 0.000 1.425 213 I CB 1.040 39.134 38.000 0.155 0.000 1.383 213 I HN 0.708 nan 8.210 nan 0.000 0.562 214 Q N 0.000 119.863 119.800 0.104 0.000 2.315 214 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 214 Q CA 0.000 55.852 55.803 0.081 0.000 1.022 214 Q CB 0.000 28.786 28.738 0.080 0.000 1.108 214 Q HN 0.000 nan 8.270 nan 0.000 0.481