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 1jxv_1_C DATA FIRST_RESID 4 DATA SEQUENCE CERTFIAIKP DGVQRGLVGE IIKRFEQKGF RLVGLKFMQA SEDLLKEHYV DATA SEQUENCE DLKDRPFFAG LVKYMHSGPV VAMVWEGLNV VKTGRVMLGE TNPADSKPGT DATA SEQUENCE IRGDFCIQVG RNIIHGSDSV ESAEKEIGLW FHPEELVDYT SCAQNWIYE 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 4 C HA 0.000 nan 4.460 nan 0.000 0.325 4 C C 0.000 174.971 174.990 -0.031 0.000 1.270 4 C CA 0.000 58.979 59.018 -0.065 0.000 1.963 4 C CB 0.000 27.691 27.740 -0.082 0.000 2.134 5 E N 1.222 121.412 120.200 -0.017 0.000 2.436 5 E HA 0.313 4.663 4.350 -0.000 0.000 0.262 5 E C -0.360 176.234 176.600 -0.009 0.000 1.063 5 E CA 0.574 56.969 56.400 -0.007 0.000 0.944 5 E CB 0.562 30.264 29.700 0.003 0.000 0.950 5 E HN 0.457 nan 8.360 nan 0.000 0.444 6 R N 1.511 122.003 120.500 -0.013 0.000 2.725 6 R HA 0.388 4.728 4.340 -0.000 0.000 0.277 6 R C -1.015 175.283 176.300 -0.003 0.000 0.987 6 R CA -0.692 55.397 56.100 -0.018 0.000 0.901 6 R CB 2.372 32.656 30.300 -0.027 0.000 1.207 6 R HN 0.463 nan 8.270 nan 0.000 0.463 7 T N 1.119 115.672 114.554 -0.001 0.000 2.906 7 T HA 0.514 4.864 4.350 -0.000 0.000 0.295 7 T C -1.664 173.086 174.700 0.084 0.000 1.075 7 T CA -0.555 61.567 62.100 0.038 0.000 1.005 7 T CB 0.941 69.803 68.868 -0.008 0.000 1.136 7 T HN 0.356 nan 8.240 nan 0.000 0.498 8 F N 4.148 124.086 119.950 -0.020 0.000 2.404 8 F HA 0.755 5.281 4.527 -0.000 0.000 0.354 8 F C -1.096 174.690 175.800 -0.024 0.000 1.122 8 F CA -1.023 56.965 58.000 -0.022 0.000 1.080 8 F CB 0.448 39.465 39.000 0.029 0.000 1.131 8 F HN 0.408 nan 8.300 nan 0.000 0.471 9 I N 5.656 125.783 120.570 -0.738 0.000 2.436 9 I HA 0.590 4.760 4.170 -0.000 0.000 0.289 9 I C -0.753 174.846 176.117 -0.864 0.000 1.010 9 I CA -0.473 60.441 61.300 -0.644 0.000 1.098 9 I CB 1.870 39.623 38.000 -0.411 0.000 1.266 9 I HN 0.768 nan 8.210 nan 0.000 0.434 10 A N 7.511 129.937 122.820 -0.657 0.000 2.318 10 A HA 0.768 5.088 4.320 -0.000 0.000 0.317 10 A C -0.540 176.948 177.584 -0.160 0.000 1.159 10 A CA -0.503 51.234 52.037 -0.500 0.000 0.799 10 A CB 0.539 19.214 19.000 -0.541 0.000 1.194 10 A HN 0.649 nan 8.150 nan 0.000 0.479 11 I N 3.021 123.537 120.570 -0.089 0.000 2.352 11 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 11 I C 0.512 176.651 176.117 0.037 0.000 1.036 11 I CA -0.119 61.187 61.300 0.009 0.000 1.336 11 I CB 0.974 38.995 38.000 0.034 0.000 1.407 11 I HN 0.664 nan 8.210 nan 0.000 0.497 12 K N 7.206 127.652 120.400 0.076 0.000 2.118 12 K HA 0.215 4.535 4.320 -0.000 0.000 0.240 12 K C -1.586 175.052 176.600 0.064 0.000 1.035 12 K CA -1.285 55.054 56.287 0.087 0.000 0.899 12 K CB 0.230 32.839 32.500 0.182 0.000 1.085 12 K HN 0.207 nan 8.250 nan 0.000 0.498 13 P HA -0.240 nan 4.420 nan 0.000 0.216 13 P C 0.478 177.827 177.300 0.081 0.000 1.150 13 P CA 1.520 64.596 63.100 -0.041 0.000 0.843 13 P CB 0.057 31.593 31.700 -0.273 0.000 0.787 14 D N -1.451 119.063 120.400 0.190 0.000 2.224 14 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 14 D C 2.136 178.502 176.300 0.110 0.000 0.965 14 D CA 1.422 55.531 54.000 0.182 0.000 0.852 14 D CB -1.416 39.520 40.800 0.228 0.000 0.947 14 D HN 0.153 nan 8.370 nan 0.000 0.494 15 G N 0.986 109.846 108.800 0.101 0.000 2.403 15 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 15 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 15 G C 1.855 176.777 174.900 0.038 0.000 1.154 15 G CA 0.826 45.959 45.100 0.056 0.000 0.784 15 G HN 0.280 nan 8.290 nan 0.000 0.538 16 V N 0.318 120.273 119.914 0.069 0.000 2.323 16 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 16 V C 2.929 179.060 176.094 0.061 0.000 1.041 16 V CA 1.610 63.960 62.300 0.083 0.000 1.025 16 V CB -0.416 31.510 31.823 0.171 0.000 0.656 16 V HN 0.246 nan 8.190 nan 0.000 0.451 17 Q N 0.235 120.075 119.800 0.066 0.000 2.152 17 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 17 Q C 2.200 178.221 176.000 0.035 0.000 0.985 17 Q CA 1.462 57.298 55.803 0.055 0.000 0.863 17 Q CB -0.285 28.493 28.738 0.066 0.000 0.904 17 Q HN 0.571 nan 8.270 nan 0.000 0.422 18 R N -0.710 119.806 120.500 0.028 0.000 2.334 18 R HA 0.140 4.479 4.340 -0.000 0.000 0.220 18 R C 0.586 176.869 176.300 -0.028 0.000 0.917 18 R CA 0.533 56.638 56.100 0.008 0.000 1.073 18 R CB 0.380 30.690 30.300 0.017 0.000 1.056 18 R HN 0.300 nan 8.270 nan 0.000 0.506 19 G N 1.709 110.491 108.800 -0.029 0.000 2.256 19 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.272 19 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.272 19 G C 0.286 175.121 174.900 -0.107 0.000 1.076 19 G CA -0.104 44.965 45.100 -0.053 0.000 0.882 19 G HN 0.336 nan 8.290 nan 0.000 0.497 20 L N -0.602 120.545 121.223 -0.127 0.000 2.808 20 L HA 0.189 4.529 4.340 -0.000 0.000 0.246 20 L C 2.375 179.159 176.870 -0.142 0.000 1.153 20 L CA -0.239 54.463 54.840 -0.229 0.000 0.956 20 L CB 0.514 42.385 42.059 -0.313 0.000 1.270 20 L HN 0.212 nan 8.230 nan 0.000 0.528 21 V N 0.574 120.443 119.914 -0.074 0.000 2.261 21 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 21 V C 2.553 178.640 176.094 -0.012 0.000 1.047 21 V CA 2.379 64.661 62.300 -0.030 0.000 1.015 21 V CB -0.897 30.903 31.823 -0.039 0.000 0.642 21 V HN 0.582 nan 8.190 nan 0.000 0.446 22 G N -0.754 108.029 108.800 -0.028 0.000 2.408 22 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.217 22 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.217 22 G C 1.481 176.386 174.900 0.007 0.000 1.150 22 G CA 0.940 46.040 45.100 0.000 0.000 0.776 22 G HN 0.511 nan 8.290 nan 0.000 0.542 23 E N 0.640 120.811 120.200 -0.048 0.000 2.058 23 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 23 E C 2.413 179.023 176.600 0.017 0.000 0.997 23 E CA 0.954 57.322 56.400 -0.052 0.000 0.801 23 E CB -0.333 29.223 29.700 -0.240 0.000 0.746 23 E HN 0.509 nan 8.360 nan 0.000 0.450 24 I N -0.047 120.532 120.570 0.014 0.000 2.202 24 I HA -0.228 3.941 4.170 -0.000 0.000 0.242 24 I C 2.242 178.476 176.117 0.195 0.000 1.091 24 I CA 0.898 62.266 61.300 0.113 0.000 1.368 24 I CB -0.201 37.860 38.000 0.100 0.000 1.058 24 I HN 0.148 nan 8.210 nan 0.000 0.410 25 I N 0.720 121.398 120.570 0.181 0.000 2.361 25 I HA -0.315 3.855 4.170 -0.000 0.000 0.251 25 I C 2.571 178.816 176.117 0.214 0.000 1.133 25 I CA 1.328 62.796 61.300 0.280 0.000 1.413 25 I CB -0.337 37.836 38.000 0.289 0.000 1.073 25 I HN 0.215 nan 8.210 nan 0.000 0.424 26 K N 0.959 121.439 120.400 0.133 0.000 2.148 26 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 26 K C 2.289 178.908 176.600 0.032 0.000 1.050 26 K CA 0.970 57.309 56.287 0.088 0.000 0.942 26 K CB 0.084 32.620 32.500 0.060 0.000 0.724 26 K HN 0.169 nan 8.250 nan 0.000 0.446 27 R N -0.254 120.249 120.500 0.006 0.000 2.081 27 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 27 R C 2.211 178.340 176.300 -0.284 0.000 1.131 27 R CA 1.363 57.386 56.100 -0.129 0.000 0.960 27 R CB -0.594 29.608 30.300 -0.163 0.000 0.856 27 R HN 0.261 nan 8.270 nan 0.000 0.436 28 F N 1.364 121.111 119.950 -0.338 0.000 2.234 28 F HA -0.034 4.492 4.527 -0.000 0.000 0.296 28 F C 2.421 178.010 175.800 -0.351 0.000 1.089 28 F CA 0.982 58.638 58.000 -0.575 0.000 1.343 28 F CB -0.117 37.879 39.000 -1.673 0.000 1.040 28 F HN 0.054 nan 8.300 nan 0.000 0.498 29 E N 0.199 120.409 120.200 0.016 0.000 2.047 29 E HA -0.269 4.081 4.350 -0.000 0.000 0.191 29 E C 2.199 178.829 176.600 0.049 0.000 0.987 29 E CA 1.455 57.961 56.400 0.176 0.000 0.799 29 E CB -0.373 29.465 29.700 0.229 0.000 0.752 29 E HN 0.568 nan 8.360 nan 0.000 0.449 30 Q N 1.086 120.876 119.800 -0.017 0.000 2.291 30 Q HA -0.156 4.184 4.340 -0.000 0.000 0.205 30 Q C 1.864 177.785 176.000 -0.131 0.000 0.970 30 Q CA 1.244 57.013 55.803 -0.057 0.000 0.876 30 Q CB -0.074 28.632 28.738 -0.054 0.000 0.935 30 Q HN -0.066 nan 8.270 nan 0.000 0.455 31 K N 0.707 120.983 120.400 -0.206 0.000 2.148 31 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 31 K C 1.118 177.463 176.600 -0.426 0.000 1.050 31 K CA 1.728 57.804 56.287 -0.351 0.000 0.942 31 K CB -0.203 32.004 32.500 -0.488 0.000 0.724 31 K HN 0.475 nan 8.250 nan 0.000 0.446 32 G N -1.840 106.779 108.800 -0.302 0.000 2.205 32 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.180 32 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.180 32 G C -0.208 174.633 174.900 -0.098 0.000 1.004 32 G CA -0.255 44.708 45.100 -0.229 0.000 0.670 32 G HN 0.100 nan 8.290 nan 0.000 0.496 33 F N 1.094 121.139 119.950 0.158 0.000 2.406 33 F HA 0.674 5.201 4.527 -0.000 0.000 0.327 33 F C 1.134 177.221 175.800 0.479 0.000 1.153 33 F CA -0.879 57.308 58.000 0.311 0.000 1.218 33 F CB 0.791 39.999 39.000 0.347 0.000 1.215 33 F HN 0.003 nan 8.300 nan 0.000 0.570 34 R N 2.302 123.192 120.500 0.651 0.000 2.295 34 R HA 0.430 4.770 4.340 -0.000 0.000 0.324 34 R C -1.271 175.117 176.300 0.147 0.000 0.968 34 R CA -1.097 55.203 56.100 0.334 0.000 0.837 34 R CB 0.982 31.314 30.300 0.053 0.000 1.133 34 R HN 0.578 nan 8.270 nan 0.000 0.450 35 L N 6.124 127.277 121.223 -0.116 0.000 2.433 35 L HA 0.056 4.396 4.340 -0.000 0.000 0.275 35 L C 0.536 177.225 176.870 -0.302 0.000 1.128 35 L CA 0.557 54.955 54.840 -0.736 0.000 0.875 35 L CB 1.506 43.153 42.059 -0.687 0.000 1.171 35 L HN 0.617 nan 8.230 nan 0.000 0.463 36 V N 3.865 123.540 119.914 -0.399 0.000 3.645 36 V HA 0.641 4.761 4.120 -0.000 0.000 0.275 36 V C 0.503 176.437 176.094 -0.267 0.000 1.356 36 V CA 0.744 62.912 62.300 -0.220 0.000 1.051 36 V CB 0.267 31.971 31.823 -0.198 0.000 0.828 36 V HN 0.826 nan 8.190 nan 0.000 0.441 37 G N 0.740 109.282 108.800 -0.430 0.000 2.753 37 G HA2 0.621 4.581 3.960 -0.000 0.000 0.297 37 G HA3 0.621 4.581 3.960 -0.000 0.000 0.297 37 G C -2.297 172.454 174.900 -0.248 0.000 1.430 37 G CA -0.372 44.474 45.100 -0.425 0.000 1.040 37 G HN 0.518 nan 8.290 nan 0.000 0.530 38 L N 0.771 122.055 121.223 0.101 0.000 2.549 38 L HA 0.900 5.240 4.340 -0.000 0.000 0.259 38 L C -1.066 175.956 176.870 0.254 0.000 0.934 38 L CA -0.724 54.202 54.840 0.143 0.000 0.865 38 L CB 2.253 44.311 42.059 -0.002 0.000 1.352 38 L HN 0.669 nan 8.230 nan 0.000 0.410 39 K N 4.139 124.683 120.400 0.239 0.000 2.580 39 K HA 0.408 4.728 4.320 -0.000 0.000 0.258 39 K C -2.350 174.386 176.600 0.225 0.000 0.936 39 K CA -0.512 55.887 56.287 0.187 0.000 0.852 39 K CB 1.319 33.846 32.500 0.045 0.000 1.329 39 K HN 0.462 nan 8.250 nan 0.000 0.430 40 F N 6.580 126.546 119.950 0.026 0.000 2.449 40 F HA 0.580 5.107 4.527 -0.000 0.000 0.342 40 F C -0.747 175.062 175.800 0.014 0.000 1.127 40 F CA -0.465 57.547 58.000 0.020 0.000 0.975 40 F CB 1.046 40.054 39.000 0.013 0.000 1.146 40 F HN 0.541 nan 8.300 nan 0.000 0.444 41 M N 3.809 123.225 119.600 -0.307 0.000 2.683 41 M HA 0.467 4.947 4.480 -0.000 0.000 0.274 41 M C -1.911 174.189 176.300 -0.333 0.000 1.272 41 M CA -1.025 54.119 55.300 -0.260 0.000 0.833 41 M CB 2.353 34.908 32.600 -0.075 0.000 1.708 41 M HN 0.551 nan 8.290 nan 0.000 0.463 42 Q N 1.717 121.367 119.800 -0.250 0.000 2.368 42 Q HA 0.680 5.020 4.340 -0.000 0.000 0.256 42 Q C -0.828 175.100 176.000 -0.120 0.000 0.980 42 Q CA -0.375 55.299 55.803 -0.215 0.000 0.887 42 Q CB 1.651 30.237 28.738 -0.253 0.000 1.221 42 Q HN 0.828 nan 8.270 nan 0.000 0.458 43 A N 3.342 126.125 122.820 -0.062 0.000 2.524 43 A HA 0.267 4.587 4.320 -0.000 0.000 0.250 43 A C 0.248 177.845 177.584 0.021 0.000 1.078 43 A CA 0.088 52.066 52.037 -0.099 0.000 0.761 43 A CB 0.123 19.079 19.000 -0.074 0.000 1.012 43 A HN 0.862 nan 8.150 nan 0.000 0.500 44 S N 2.138 117.790 115.700 -0.080 0.000 2.585 44 S HA 0.125 4.595 4.470 -0.000 0.000 0.273 44 S C 0.708 175.212 174.600 -0.161 0.000 1.339 44 S CA 0.108 58.278 58.200 -0.050 0.000 1.028 44 S CB 0.625 63.754 63.200 -0.118 0.000 0.906 44 S HN 0.711 nan 8.310 nan 0.000 0.528 45 E N 1.309 121.308 120.200 -0.336 0.000 2.160 45 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 45 E C 0.954 177.451 176.600 -0.172 0.000 0.991 45 E CA 1.449 57.664 56.400 -0.308 0.000 0.810 45 E CB -0.198 29.262 29.700 -0.400 0.000 0.742 45 E HN 0.690 nan 8.360 nan 0.000 0.466 46 D N 0.944 121.248 120.400 -0.160 0.000 2.084 46 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 46 D C 2.011 178.225 176.300 -0.144 0.000 0.990 46 D CA 0.612 54.542 54.000 -0.117 0.000 0.826 46 D CB -0.347 40.386 40.800 -0.111 0.000 0.971 46 D HN 0.073 nan 8.370 nan 0.000 0.453 47 L N 0.629 121.715 121.223 -0.228 0.000 2.042 47 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 47 L C 2.084 178.755 176.870 -0.332 0.000 1.076 47 L CA 1.487 56.108 54.840 -0.364 0.000 0.749 47 L CB -0.572 41.153 42.059 -0.555 0.000 0.893 47 L HN 0.034 nan 8.230 nan 0.000 0.432 48 L N -0.817 120.267 121.223 -0.232 0.000 2.093 48 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 48 L C 2.599 179.495 176.870 0.043 0.000 1.085 48 L CA 1.293 56.078 54.840 -0.093 0.000 0.755 48 L CB -0.520 41.529 42.059 -0.018 0.000 0.904 48 L HN 0.258 nan 8.230 nan 0.000 0.435 49 K N -0.508 119.912 120.400 0.033 0.000 2.097 49 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 49 K C 2.115 178.841 176.600 0.209 0.000 1.049 49 K CA 0.924 57.336 56.287 0.208 0.000 0.933 49 K CB -0.003 32.613 32.500 0.193 0.000 0.717 49 K HN 0.129 nan 8.250 nan 0.000 0.442 50 E N 0.247 120.479 120.200 0.055 0.000 2.106 50 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 50 E C 1.878 178.488 176.600 0.018 0.000 0.984 50 E CA 1.219 57.627 56.400 0.014 0.000 0.806 50 E CB -0.087 29.571 29.700 -0.069 0.000 0.750 50 E HN 0.366 nan 8.360 nan 0.000 0.458 51 H N -1.071 117.925 119.070 -0.123 0.000 2.321 51 H HA -0.129 4.427 4.556 0.000 0.000 0.300 51 H C 0.338 175.568 175.328 -0.162 0.000 1.087 51 H CA 1.474 57.410 56.048 -0.187 0.000 1.319 51 H CB -0.024 29.559 29.762 -0.297 0.000 1.379 51 H HN 0.047 nan 8.280 nan 0.000 0.501 52 Y N 0.145 120.573 120.300 0.213 0.000 2.897 52 Y HA 0.183 4.733 4.550 -0.000 0.000 0.372 52 Y C 1.344 177.442 175.900 0.330 0.000 1.034 52 Y CA -0.208 58.039 58.100 0.245 0.000 1.627 52 Y CB 0.213 38.840 38.460 0.278 0.000 1.474 52 Y HN 0.142 nan 8.280 nan 0.000 0.517 53 V N -0.128 119.943 119.914 0.261 0.000 2.719 53 V HA -0.158 3.962 4.120 -0.000 0.000 0.252 53 V C 1.245 177.378 176.094 0.066 0.000 1.065 53 V CA 1.818 64.205 62.300 0.146 0.000 1.086 53 V CB 0.140 31.998 31.823 0.059 0.000 0.700 53 V HN 0.345 nan 8.190 nan 0.000 0.467 54 D N 0.157 120.617 120.400 0.100 0.000 2.371 54 D HA 0.017 4.656 4.640 -0.000 0.000 0.221 54 D C 1.265 177.603 176.300 0.063 0.000 0.986 54 D CA 0.973 55.015 54.000 0.069 0.000 0.899 54 D CB 0.029 40.885 40.800 0.092 0.000 0.902 54 D HN 0.477 nan 8.370 nan 0.000 0.530 55 L N -0.480 120.808 121.223 0.107 0.000 3.014 55 L HA 0.262 4.602 4.340 -0.000 0.000 0.263 55 L C 1.807 178.552 176.870 -0.209 0.000 1.207 55 L CA -0.238 54.625 54.840 0.039 0.000 1.017 55 L CB 0.345 42.530 42.059 0.210 0.000 1.360 55 L HN -0.203 nan 8.230 nan 0.000 0.560 56 K N 0.892 121.024 120.400 -0.448 0.000 2.152 56 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 56 K C 1.034 177.115 176.600 -0.865 0.000 1.048 56 K CA 1.706 57.306 56.287 -1.145 0.000 0.933 56 K CB 0.259 32.392 32.500 -0.612 0.000 0.721 56 K HN 0.282 nan 8.250 nan 0.000 0.447 57 D N -0.087 120.045 120.400 -0.446 0.000 2.379 57 D HA 0.007 4.647 4.640 -0.000 0.000 0.208 57 D C 0.047 176.201 176.300 -0.243 0.000 1.065 57 D CA 0.105 53.929 54.000 -0.293 0.000 0.848 57 D CB 0.311 40.998 40.800 -0.188 0.000 0.949 57 D HN 0.094 nan 8.370 nan 0.000 0.509 58 R N 1.758 122.075 120.500 -0.304 0.000 2.738 58 R HA 0.093 4.433 4.340 -0.000 0.000 0.268 58 R C -1.369 174.711 176.300 -0.367 0.000 1.062 58 R CA -0.817 55.061 56.100 -0.369 0.000 1.158 58 R CB -0.114 29.772 30.300 -0.690 0.000 1.046 58 R HN 0.025 nan 8.270 nan 0.000 0.493 59 P HA -0.091 nan 4.420 nan 0.000 0.217 59 P C 1.237 178.523 177.300 -0.024 0.000 1.154 59 P CA 1.202 64.255 63.100 -0.077 0.000 0.841 59 P CB -0.155 31.562 31.700 0.028 0.000 0.790 60 F N -1.606 118.394 119.950 0.084 0.000 2.494 60 F HA -0.008 4.519 4.527 -0.000 0.000 0.298 60 F C 2.053 177.904 175.800 0.085 0.000 1.106 60 F CA -0.164 57.873 58.000 0.062 0.000 1.452 60 F CB -2.017 36.998 39.000 0.026 0.000 1.085 60 F HN -0.232 nan 8.300 nan 0.000 0.569 61 F N 2.260 121.987 119.950 -0.372 0.000 2.063 61 F HA -0.315 4.212 4.527 0.000 0.000 0.298 61 F C 2.437 178.225 175.800 -0.019 0.000 1.105 61 F CA 1.973 59.850 58.000 -0.205 0.000 1.215 61 F CB -0.878 37.968 39.000 -0.256 0.000 0.972 61 F HN 0.102 nan 8.300 nan 0.000 0.483 62 A N 0.227 123.118 122.820 0.119 0.000 1.892 62 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 62 A C 2.507 180.080 177.584 -0.017 0.000 1.188 62 A CA 2.011 54.069 52.037 0.035 0.000 0.631 62 A CB -1.866 17.193 19.000 0.099 0.000 0.822 62 A HN 0.566 nan 8.150 nan 0.000 0.447 63 G N -0.701 108.129 108.800 0.050 0.000 2.408 63 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 63 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 63 G C 1.586 176.530 174.900 0.073 0.000 1.150 63 G CA 0.868 46.011 45.100 0.071 0.000 0.776 63 G HN 0.421 nan 8.290 nan 0.000 0.542 64 L N 0.361 121.607 121.223 0.037 0.000 1.989 64 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 64 L C 2.994 179.852 176.870 -0.020 0.000 1.071 64 L CA 1.134 55.968 54.840 -0.010 0.000 0.749 64 L CB -0.228 41.741 42.059 -0.151 0.000 0.890 64 L HN 0.146 nan 8.230 nan 0.000 0.431 65 V N -0.444 119.368 119.914 -0.171 0.000 2.427 65 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 65 V C 2.450 178.535 176.094 -0.014 0.000 1.051 65 V CA 1.572 63.797 62.300 -0.124 0.000 1.048 65 V CB -0.486 31.128 31.823 -0.349 0.000 0.666 65 V HN 0.350 nan 8.190 nan 0.000 0.456 66 K N -0.232 120.173 120.400 0.008 0.000 2.057 66 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 66 K C 2.072 178.750 176.600 0.129 0.000 1.049 66 K CA 1.619 57.949 56.287 0.072 0.000 0.931 66 K CB -0.622 31.922 32.500 0.072 0.000 0.714 66 K HN 0.531 nan 8.250 nan 0.000 0.440 67 Y N 0.045 120.372 120.300 0.045 0.000 2.184 67 Y HA -0.070 4.481 4.550 0.000 0.000 0.290 67 Y C 1.670 177.617 175.900 0.078 0.000 1.129 67 Y CA 1.547 59.678 58.100 0.052 0.000 1.144 67 Y CB -0.106 38.376 38.460 0.035 0.000 0.995 67 Y HN -0.038 nan 8.280 nan 0.000 0.513 68 M N -0.404 119.107 119.600 -0.149 0.000 2.632 68 M HA -0.193 4.287 4.480 -0.000 0.000 0.256 68 M C 1.690 177.949 176.300 -0.068 0.000 1.080 68 M CA 1.418 56.636 55.300 -0.137 0.000 1.084 68 M CB -1.130 31.572 32.600 0.170 0.000 1.439 68 M HN 0.533 nan 8.290 nan 0.000 0.509 69 H N -0.740 118.244 119.070 -0.143 0.000 2.648 69 H HA 0.087 4.643 4.556 -0.000 0.000 0.265 69 H C 1.717 176.967 175.328 -0.131 0.000 0.961 69 H CA 0.888 56.866 56.048 -0.116 0.000 1.185 69 H CB 0.693 30.407 29.762 -0.080 0.000 1.449 69 H HN 0.350 nan 8.280 nan 0.000 0.523 70 S N -0.547 115.039 115.700 -0.190 0.000 2.547 70 S HA 0.156 4.626 4.470 -0.000 0.000 0.235 70 S C 1.015 175.492 174.600 -0.205 0.000 0.980 70 S CA 0.501 58.598 58.200 -0.172 0.000 0.941 70 S CB 0.223 63.369 63.200 -0.090 0.000 0.763 70 S HN 0.521 nan 8.310 nan 0.000 0.532 71 G N 0.745 109.391 108.800 -0.256 0.000 2.506 71 G HA2 0.532 4.492 3.960 -0.000 0.000 0.292 71 G HA3 0.532 4.492 3.960 -0.000 0.000 0.292 71 G C -3.567 171.199 174.900 -0.223 0.000 1.425 71 G CA -1.114 43.865 45.100 -0.203 0.000 0.788 71 G HN 0.080 nan 8.290 nan 0.000 0.490 72 P HA 0.467 nan 4.420 nan 0.000 0.278 72 P C -0.049 177.134 177.300 -0.195 0.000 1.238 72 P CA -0.250 62.628 63.100 -0.370 0.000 0.794 72 P CB 1.696 32.956 31.700 -0.734 0.000 0.955 73 V N 0.186 120.002 119.914 -0.162 0.000 2.864 73 V HA 0.556 4.676 4.120 -0.000 0.000 0.314 73 V C -0.420 175.733 176.094 0.097 0.000 1.073 73 V CA -1.040 61.264 62.300 0.006 0.000 0.956 73 V CB 2.004 33.851 31.823 0.040 0.000 1.023 73 V HN 0.217 nan 8.190 nan 0.000 0.435 74 V N 3.320 123.324 119.914 0.149 0.000 2.318 74 V HA 0.712 4.832 4.120 -0.000 0.000 0.271 74 V C 0.784 176.887 176.094 0.015 0.000 1.030 74 V CA 0.136 62.545 62.300 0.181 0.000 0.844 74 V CB 0.775 32.696 31.823 0.163 0.000 1.015 74 V HN 1.283 nan 8.190 nan 0.000 0.460 75 A N 7.498 130.346 122.820 0.045 0.000 2.320 75 A HA 0.869 5.189 4.320 -0.000 0.000 0.287 75 A C -0.242 177.461 177.584 0.199 0.000 1.181 75 A CA -0.298 51.736 52.037 -0.004 0.000 0.831 75 A CB 0.406 19.491 19.000 0.143 0.000 1.102 75 A HN 0.817 nan 8.150 nan 0.000 0.513 76 M N 2.100 121.655 119.600 -0.075 0.000 2.572 76 M HA 0.499 4.979 4.480 -0.000 0.000 0.299 76 M C -1.253 174.864 176.300 -0.304 0.000 1.205 76 M CA -0.732 54.475 55.300 -0.155 0.000 0.876 76 M CB 2.525 35.012 32.600 -0.187 0.000 1.728 76 M HN 0.297 nan 8.290 nan 0.000 0.458 77 V N 1.161 120.752 119.914 -0.539 0.000 2.487 77 V HA 0.485 4.605 4.120 -0.000 0.000 0.298 77 V C -1.551 174.211 176.094 -0.553 0.000 1.028 77 V CA -0.478 61.552 62.300 -0.450 0.000 0.860 77 V CB 1.495 32.996 31.823 -0.536 0.000 0.991 77 V HN 0.799 nan 8.190 nan 0.000 0.427 78 W N 2.127 123.283 121.300 -0.240 0.000 2.706 78 W HA 0.702 5.362 4.660 0.000 0.000 0.346 78 W C 0.030 176.458 176.519 -0.153 0.000 1.071 78 W CA -0.426 56.808 57.345 -0.186 0.000 1.206 78 W CB 1.562 30.861 29.460 -0.268 0.000 1.413 78 W HN 0.504 nan 8.180 nan 0.000 0.542 79 E N 1.364 121.673 120.200 0.183 0.000 2.272 79 E HA 0.702 5.052 4.350 -0.000 0.000 0.269 79 E C -0.333 176.418 176.600 0.251 0.000 0.877 79 E CA -0.613 55.849 56.400 0.104 0.000 0.755 79 E CB 1.921 31.639 29.700 0.031 0.000 1.192 79 E HN 0.661 nan 8.360 nan 0.000 0.422 80 G N 2.509 111.427 108.800 0.197 0.000 2.321 80 G HA2 0.091 4.051 3.960 -0.000 0.000 0.298 80 G HA3 0.091 4.051 3.960 -0.000 0.000 0.298 80 G C -1.379 173.702 174.900 0.302 0.000 1.385 80 G CA -1.027 44.325 45.100 0.421 0.000 0.856 80 G HN 0.558 nan 8.290 nan 0.000 0.584 81 L N 1.761 123.200 121.223 0.361 0.000 2.660 81 L HA 0.028 4.368 4.340 -0.000 0.000 0.272 81 L C 0.829 177.866 176.870 0.278 0.000 1.194 81 L CA 0.588 55.578 54.840 0.249 0.000 0.945 81 L CB -0.249 42.003 42.059 0.322 0.000 1.212 81 L HN 0.807 nan 8.230 nan 0.000 0.490 82 N N 2.507 121.293 118.700 0.144 0.000 2.714 82 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 82 N C 0.976 176.530 175.510 0.074 0.000 1.117 82 N CA 0.996 54.110 53.050 0.107 0.000 0.719 82 N CB -0.797 37.765 38.487 0.125 0.000 1.081 82 N HN 0.557 nan 8.380 nan 0.000 0.557 83 V N -0.292 119.603 119.914 -0.031 0.000 2.594 83 V HA -0.188 3.931 4.120 -0.000 0.000 0.253 83 V C 2.035 178.013 176.094 -0.195 0.000 1.069 83 V CA 2.113 64.191 62.300 -0.371 0.000 1.082 83 V CB 0.061 31.530 31.823 -0.590 0.000 0.680 83 V HN 0.283 nan 8.190 nan 0.000 0.469 84 V N -0.217 119.656 119.914 -0.069 0.000 2.307 84 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 84 V C 2.534 178.627 176.094 -0.003 0.000 1.045 84 V CA 2.274 64.559 62.300 -0.024 0.000 1.024 84 V CB -0.601 31.225 31.823 0.005 0.000 0.651 84 V HN 0.460 nan 8.190 nan 0.000 0.449 85 K N -0.006 120.403 120.400 0.014 0.000 2.076 85 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 85 K C 2.207 178.827 176.600 0.033 0.000 1.051 85 K CA 1.445 57.748 56.287 0.026 0.000 0.949 85 K CB -0.941 31.580 32.500 0.035 0.000 0.726 85 K HN 0.430 nan 8.250 nan 0.000 0.443 86 T N -0.038 114.550 114.554 0.057 0.000 2.746 86 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 86 T C 1.904 176.635 174.700 0.053 0.000 1.039 86 T CA 1.530 63.686 62.100 0.094 0.000 1.142 86 T CB -0.728 68.294 68.868 0.257 0.000 0.866 86 T HN 0.440 nan 8.240 nan 0.000 0.444 87 G N 1.430 110.244 108.800 0.023 0.000 2.469 87 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 87 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 87 G C 1.721 176.650 174.900 0.048 0.000 1.150 87 G CA 0.676 45.819 45.100 0.071 0.000 0.763 87 G HN 0.406 nan 8.290 nan 0.000 0.561 88 R N -0.510 120.003 120.500 0.022 0.000 2.092 88 R HA 0.007 4.347 4.340 -0.000 0.000 0.231 88 R C 2.742 179.045 176.300 0.005 0.000 1.119 88 R CA 1.043 57.151 56.100 0.012 0.000 0.970 88 R CB -0.392 29.914 30.300 0.010 0.000 0.864 88 R HN 0.312 nan 8.270 nan 0.000 0.440 89 V N 1.046 120.960 119.914 0.000 0.000 2.343 89 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 89 V C 2.232 178.303 176.094 -0.038 0.000 1.051 89 V CA 1.779 64.072 62.300 -0.012 0.000 1.036 89 V CB -0.339 31.480 31.823 -0.007 0.000 0.654 89 V HN 0.348 nan 8.190 nan 0.000 0.451 90 M N -0.817 118.742 119.600 -0.068 0.000 2.175 90 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 90 M C 2.065 178.315 176.300 -0.082 0.000 1.063 90 M CA 1.689 56.907 55.300 -0.137 0.000 1.119 90 M CB -0.335 32.067 32.600 -0.329 0.000 1.377 90 M HN 0.260 nan 8.290 nan 0.000 0.415 91 L N -0.263 120.949 121.223 -0.018 0.000 2.141 91 L HA 0.048 4.388 4.340 -0.000 0.000 0.209 91 L C 1.249 178.129 176.870 0.017 0.000 1.094 91 L CA 0.701 55.559 54.840 0.031 0.000 0.763 91 L CB -1.430 40.660 42.059 0.051 0.000 0.908 91 L HN 0.540 nan 8.230 nan 0.000 0.437 92 G N 0.247 109.047 108.800 -0.000 0.000 2.728 92 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.294 92 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.294 92 G C -0.518 174.388 174.900 0.011 0.000 1.342 92 G CA -0.730 44.369 45.100 -0.002 0.000 0.866 92 G HN 0.166 nan 8.290 nan 0.000 0.534 93 E N -0.391 119.813 120.200 0.008 0.000 2.442 93 E HA 0.404 4.754 4.350 -0.000 0.000 0.262 93 E C 1.831 178.445 176.600 0.024 0.000 1.004 93 E CA 0.849 57.257 56.400 0.014 0.000 0.928 93 E CB 0.508 30.212 29.700 0.007 0.000 0.937 93 E HN 0.540 nan 8.360 nan 0.000 0.446 94 T N 1.804 116.378 114.554 0.033 0.000 2.803 94 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 94 T C 0.659 175.378 174.700 0.032 0.000 1.052 94 T CA 1.302 63.430 62.100 0.047 0.000 1.136 94 T CB -0.224 68.680 68.868 0.061 0.000 0.864 94 T HN 0.339 nan 8.240 nan 0.000 0.467 95 N N 1.645 120.354 118.700 0.015 0.000 2.406 95 N HA 0.169 4.909 4.740 -0.000 0.000 0.251 95 N C -2.221 173.291 175.510 0.004 0.000 1.069 95 N CA -2.299 50.752 53.050 0.001 0.000 0.947 95 N CB 1.572 40.054 38.487 -0.008 0.000 1.111 95 N HN -0.096 nan 8.380 nan 0.000 0.497 96 P HA -0.131 nan 4.420 nan 0.000 0.222 96 P C 0.514 177.812 177.300 -0.004 0.000 1.142 96 P CA 1.011 64.116 63.100 0.007 0.000 0.788 96 P CB 0.189 31.898 31.700 0.014 0.000 0.767 97 A N -0.468 122.347 122.820 -0.007 0.000 2.014 97 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 97 A C 1.611 179.188 177.584 -0.011 0.000 1.163 97 A CA 1.460 53.490 52.037 -0.011 0.000 0.652 97 A CB -0.697 18.296 19.000 -0.012 0.000 0.808 97 A HN 0.097 nan 8.150 nan 0.000 0.449 98 D N -0.208 120.187 120.400 -0.008 0.000 2.369 98 D HA 0.121 4.761 4.640 -0.000 0.000 0.211 98 D C -0.055 176.239 176.300 -0.010 0.000 1.077 98 D CA 0.181 54.176 54.000 -0.008 0.000 0.842 98 D CB 0.244 41.041 40.800 -0.004 0.000 0.947 98 D HN 0.181 nan 8.370 nan 0.000 0.509 99 S N 1.671 117.364 115.700 -0.012 0.000 2.528 99 S HA 0.138 4.608 4.470 -0.000 0.000 0.277 99 S C 0.567 175.149 174.600 -0.031 0.000 1.297 99 S CA -0.367 57.823 58.200 -0.017 0.000 1.052 99 S CB 1.403 64.595 63.200 -0.013 0.000 0.917 99 S HN -0.047 nan 8.310 nan 0.000 0.492 100 K N 2.955 123.334 120.400 -0.036 0.000 2.144 100 K HA 0.362 4.682 4.320 -0.000 0.000 0.270 100 K C -2.635 173.926 176.600 -0.065 0.000 1.005 100 K CA -2.548 53.712 56.287 -0.045 0.000 0.932 100 K CB 0.152 32.629 32.500 -0.039 0.000 1.021 100 K HN 0.271 nan 8.250 nan 0.000 0.462 101 P HA -0.030 nan 4.420 nan 0.000 0.265 101 P C 0.710 177.951 177.300 -0.099 0.000 1.187 101 P CA 0.906 63.947 63.100 -0.098 0.000 0.766 101 P CB 0.433 32.083 31.700 -0.083 0.000 0.820 102 G N 1.091 109.813 108.800 -0.130 0.000 2.284 102 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 102 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 102 G C 0.368 175.197 174.900 -0.119 0.000 1.009 102 G CA 0.233 45.263 45.100 -0.117 0.000 0.625 102 G HN 0.824 nan 8.290 nan 0.000 0.501 103 T N -0.823 113.664 114.554 -0.112 0.000 2.881 103 T HA 0.735 5.085 4.350 -0.000 0.000 0.278 103 T C 1.684 176.335 174.700 -0.082 0.000 0.982 103 T CA -0.100 61.950 62.100 -0.085 0.000 0.989 103 T CB 1.738 70.572 68.868 -0.056 0.000 1.058 103 T HN 0.203 nan 8.240 nan 0.000 0.529 104 I N 0.395 120.968 120.570 0.005 0.000 2.142 104 I HA -0.111 4.059 4.170 -0.000 0.000 0.240 104 I C 3.074 179.275 176.117 0.140 0.000 1.078 104 I CA 1.224 62.612 61.300 0.148 0.000 1.343 104 I CB -0.249 37.868 38.000 0.195 0.000 1.046 104 I HN 0.656 nan 8.210 nan 0.000 0.405 105 R N 0.437 120.984 120.500 0.079 0.000 2.115 105 R HA -0.037 4.303 4.340 -0.000 0.000 0.226 105 R C 2.354 178.658 176.300 0.006 0.000 1.100 105 R CA 1.140 57.282 56.100 0.070 0.000 0.980 105 R CB -0.528 29.807 30.300 0.058 0.000 0.875 105 R HN 0.434 nan 8.270 nan 0.000 0.445 106 G N 1.247 110.020 108.800 -0.044 0.000 2.402 106 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 106 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 106 G C 0.888 175.694 174.900 -0.157 0.000 1.162 106 G CA 0.761 45.811 45.100 -0.083 0.000 0.777 106 G HN 0.188 nan 8.290 nan 0.000 0.539 107 D N -0.142 120.077 120.400 -0.303 0.000 2.162 107 D HA 0.023 4.663 4.640 -0.000 0.000 0.203 107 D C 1.528 177.496 176.300 -0.555 0.000 0.967 107 D CA 0.659 54.311 54.000 -0.581 0.000 0.840 107 D CB -0.060 40.087 40.800 -1.089 0.000 0.972 107 D HN 0.367 nan 8.370 nan 0.000 0.482 108 F N -0.305 119.648 119.950 0.005 0.000 2.728 108 F HA 0.194 4.721 4.527 0.000 0.000 0.314 108 F C 0.910 176.720 175.800 0.016 0.000 1.094 108 F CA -0.678 57.329 58.000 0.012 0.000 1.217 108 F CB 0.243 39.254 39.000 0.019 0.000 1.056 108 F HN -0.007 nan 8.300 nan 0.000 0.577 109 C N -2.004 117.380 119.300 0.139 0.000 3.332 109 C HA 0.688 5.148 4.460 -0.000 0.000 0.329 109 C C 0.792 175.809 174.990 0.046 0.000 1.434 109 C CA -0.895 58.181 59.018 0.097 0.000 1.314 109 C CB 1.041 28.845 27.740 0.106 0.000 1.664 109 C HN 0.228 nan 8.230 nan 0.000 0.457 110 I N -0.137 120.453 120.570 0.032 0.000 3.873 110 I HA 0.229 4.399 4.170 -0.000 0.000 0.284 110 I C 0.614 176.730 176.117 -0.001 0.000 1.186 110 I CA 0.333 61.640 61.300 0.011 0.000 1.362 110 I CB 0.134 38.139 38.000 0.009 0.000 1.432 110 I HN 0.785 nan 8.210 nan 0.000 0.454 111 Q N 1.011 120.807 119.800 -0.006 0.000 2.342 111 Q HA 0.259 4.599 4.340 -0.000 0.000 0.267 111 Q C 0.351 176.331 176.000 -0.033 0.000 1.038 111 Q CA -0.194 55.593 55.803 -0.026 0.000 0.832 111 Q CB 3.300 32.014 28.738 -0.040 0.000 1.323 111 Q HN 0.057 nan 8.270 nan 0.000 0.448 112 V N 3.783 123.670 119.914 -0.046 0.000 2.594 112 V HA -0.090 4.030 4.120 -0.000 0.000 0.253 112 V C 1.385 177.436 176.094 -0.072 0.000 1.069 112 V CA 2.682 64.953 62.300 -0.048 0.000 1.082 112 V CB -0.311 31.473 31.823 -0.066 0.000 0.680 112 V HN 0.952 nan 8.190 nan 0.000 0.469 113 G N -0.184 108.550 108.800 -0.110 0.000 2.511 113 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.217 113 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.217 113 G C 1.034 175.807 174.900 -0.212 0.000 1.133 113 G CA -0.060 44.940 45.100 -0.168 0.000 0.792 113 G HN 0.437 nan 8.290 nan 0.000 0.539 114 R N 1.136 121.560 120.500 -0.127 0.000 2.748 114 R HA 0.145 4.485 4.340 -0.000 0.000 0.283 114 R C -0.222 176.094 176.300 0.027 0.000 1.507 114 R CA -0.337 55.718 56.100 -0.075 0.000 1.666 114 R CB 0.219 30.473 30.300 -0.076 0.000 1.237 114 R HN 0.409 nan 8.270 nan 0.000 0.633 115 N N 1.110 119.849 118.700 0.066 0.000 2.273 115 N HA 0.036 4.776 4.740 -0.000 0.000 0.231 115 N C 0.826 176.411 175.510 0.124 0.000 1.134 115 N CA -0.483 52.618 53.050 0.084 0.000 0.856 115 N CB 0.231 38.759 38.487 0.069 0.000 1.068 115 N HN 0.351 nan 8.380 nan 0.000 0.510 116 I N -1.076 119.580 120.570 0.145 0.000 4.054 116 I HA -0.284 3.886 4.170 -0.000 0.000 0.121 116 I C -0.155 176.042 176.117 0.134 0.000 0.419 116 I CA 1.305 62.688 61.300 0.138 0.000 1.233 116 I CB -0.637 37.441 38.000 0.131 0.000 1.090 116 I HN 0.473 nan 8.210 nan 0.000 0.191 117 I N -1.844 118.813 120.570 0.144 0.000 2.984 117 I HA 0.391 4.561 4.170 -0.000 0.000 0.303 117 I C -1.002 175.217 176.117 0.171 0.000 1.381 117 I CA -0.762 60.613 61.300 0.126 0.000 0.988 117 I CB 1.838 39.898 38.000 0.101 0.000 1.307 117 I HN 0.185 nan 8.210 nan 0.000 0.460 118 H N 4.036 123.135 119.070 0.048 0.000 2.637 118 H HA 0.827 5.383 4.556 -0.000 0.000 0.363 118 H C -1.010 174.331 175.328 0.022 0.000 1.131 118 H CA -0.249 55.854 56.048 0.093 0.000 1.183 118 H CB 2.197 32.056 29.762 0.161 0.000 1.637 118 H HN 0.709 nan 8.280 nan 0.000 0.531 119 G N 1.945 110.270 108.800 -0.792 0.000 2.638 119 G HA2 0.394 4.354 3.960 -0.000 0.000 0.302 119 G HA3 0.394 4.354 3.960 -0.000 0.000 0.302 119 G C -1.031 173.520 174.900 -0.581 0.000 1.365 119 G CA -0.854 43.904 45.100 -0.570 0.000 0.987 119 G HN 0.686 nan 8.290 nan 0.000 0.495 120 S N 0.692 116.299 115.700 -0.154 0.000 2.558 120 S HA 0.033 4.503 4.470 -0.000 0.000 0.293 120 S C 1.284 175.903 174.600 0.031 0.000 1.292 120 S CA 0.355 58.604 58.200 0.082 0.000 1.063 120 S CB 0.877 64.174 63.200 0.161 0.000 0.831 120 S HN 0.802 nan 8.310 nan 0.000 0.499 121 D N 0.648 121.094 120.400 0.078 0.000 2.346 121 D HA -0.014 4.626 4.640 -0.000 0.000 0.206 121 D C 0.505 176.838 176.300 0.055 0.000 1.001 121 D CA 0.183 54.220 54.000 0.062 0.000 0.871 121 D CB 0.184 41.037 40.800 0.089 0.000 0.943 121 D HN 0.463 nan 8.370 nan 0.000 0.518 122 S N -1.043 114.693 115.700 0.060 0.000 2.579 122 S HA 0.333 4.803 4.470 -0.000 0.000 0.272 122 S C 0.859 175.488 174.600 0.048 0.000 1.141 122 S CA -0.594 57.635 58.200 0.048 0.000 0.843 122 S CB 1.787 65.015 63.200 0.046 0.000 1.122 122 S HN -0.173 nan 8.310 nan 0.000 0.468 123 V N 1.476 121.412 119.914 0.037 0.000 2.392 123 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 123 V C 2.729 178.845 176.094 0.036 0.000 1.059 123 V CA 2.663 64.983 62.300 0.033 0.000 1.051 123 V CB -1.503 30.334 31.823 0.024 0.000 0.658 123 V HN 1.032 nan 8.190 nan 0.000 0.455 124 E N 1.796 122.017 120.200 0.035 0.000 2.076 124 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 124 E C 2.093 178.716 176.600 0.038 0.000 0.979 124 E CA 1.520 57.939 56.400 0.032 0.000 0.807 124 E CB -0.687 29.029 29.700 0.026 0.000 0.761 124 E HN 0.626 nan 8.360 nan 0.000 0.454 125 S N 0.671 116.401 115.700 0.049 0.000 2.423 125 S HA 0.050 4.520 4.470 -0.000 0.000 0.231 125 S C 2.232 176.881 174.600 0.082 0.000 1.014 125 S CA 0.546 58.781 58.200 0.058 0.000 0.965 125 S CB -0.347 62.897 63.200 0.074 0.000 0.785 125 S HN 0.459 nan 8.310 nan 0.000 0.495 126 A N 2.383 125.258 122.820 0.090 0.000 1.877 126 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 126 A C 2.292 179.928 177.584 0.087 0.000 1.186 126 A CA 1.538 53.644 52.037 0.114 0.000 0.620 126 A CB -0.593 18.459 19.000 0.086 0.000 0.822 126 A HN 0.432 nan 8.150 nan 0.000 0.443 127 E N -0.161 120.072 120.200 0.056 0.000 2.106 127 E HA -0.154 4.195 4.350 -0.000 0.000 0.192 127 E C 1.922 178.543 176.600 0.035 0.000 0.984 127 E CA 1.300 57.724 56.400 0.041 0.000 0.806 127 E CB -0.293 29.424 29.700 0.029 0.000 0.750 127 E HN 0.584 nan 8.360 nan 0.000 0.458 128 K N 1.150 121.568 120.400 0.030 0.000 2.009 128 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 128 K C 2.010 178.619 176.600 0.016 0.000 1.049 128 K CA 1.624 57.921 56.287 0.016 0.000 0.929 128 K CB -0.011 32.493 32.500 0.008 0.000 0.714 128 K HN 0.081 nan 8.250 nan 0.000 0.440 129 E N -0.293 119.913 120.200 0.010 0.000 2.107 129 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 129 E C 2.017 178.540 176.600 -0.128 0.000 0.982 129 E CA 1.033 57.392 56.400 -0.069 0.000 0.809 129 E CB -0.026 29.575 29.700 -0.164 0.000 0.756 129 E HN 0.270 nan 8.360 nan 0.000 0.459 130 I N 0.799 121.367 120.570 -0.004 0.000 2.226 130 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 130 I C 2.464 178.679 176.117 0.162 0.000 1.100 130 I CA 1.265 62.640 61.300 0.124 0.000 1.374 130 I CB -0.406 37.648 38.000 0.089 0.000 1.057 130 I HN 0.174 nan 8.210 nan 0.000 0.413 131 G N 0.626 109.475 108.800 0.082 0.000 2.421 131 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 131 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 131 G C 1.626 176.536 174.900 0.017 0.000 1.143 131 G CA 0.251 45.385 45.100 0.057 0.000 0.784 131 G HN 0.252 nan 8.290 nan 0.000 0.541 132 L N -1.281 119.946 121.223 0.007 0.000 2.156 132 L HA 0.222 4.562 4.340 -0.000 0.000 0.208 132 L C 2.090 178.850 176.870 -0.183 0.000 1.095 132 L CA 1.306 56.087 54.840 -0.098 0.000 0.770 132 L CB -0.250 41.748 42.059 -0.102 0.000 0.914 132 L HN 0.353 nan 8.230 nan 0.000 0.439 133 W N -2.078 119.086 121.300 -0.227 0.000 2.907 133 W HA 0.257 4.916 4.660 -0.001 0.000 0.271 133 W C 0.149 176.435 176.519 -0.389 0.000 1.253 133 W CA -0.310 56.861 57.345 -0.290 0.000 1.501 133 W CB 0.178 29.460 29.460 -0.296 0.000 1.047 133 W HN -0.180 nan 8.180 nan 0.000 0.610 134 F N -0.477 119.502 119.950 0.049 0.000 2.520 134 F HA 0.338 4.864 4.527 -0.001 0.000 0.322 134 F C 0.163 175.912 175.800 -0.085 0.000 1.103 134 F CA -1.413 56.591 58.000 0.007 0.000 0.926 134 F CB 0.890 39.941 39.000 0.084 0.000 1.154 134 F HN -0.327 nan 8.300 nan 0.000 0.453 135 H N 4.057 123.246 119.070 0.198 0.000 2.732 135 H HA 0.114 4.670 4.556 0.000 0.000 0.351 135 H C -1.496 173.925 175.328 0.154 0.000 1.090 135 H CA -1.065 55.062 56.048 0.131 0.000 1.431 135 H CB 0.634 30.444 29.762 0.079 0.000 1.447 135 H HN 0.323 nan 8.280 nan 0.000 0.582 136 P HA -0.175 nan 4.420 nan 0.000 0.222 136 P C 0.696 178.070 177.300 0.124 0.000 1.147 136 P CA 1.122 64.308 63.100 0.143 0.000 0.790 136 P CB 0.403 32.163 31.700 0.100 0.000 0.780 137 E N 0.324 120.606 120.200 0.136 0.000 2.489 137 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 137 E C 1.110 177.784 176.600 0.122 0.000 1.057 137 E CA 0.445 56.904 56.400 0.099 0.000 0.866 137 E CB -0.440 29.298 29.700 0.062 0.000 0.916 137 E HN 0.376 nan 8.360 nan 0.000 0.500 138 E N 0.723 121.039 120.200 0.193 0.000 2.478 138 E HA 0.169 4.519 4.350 -0.000 0.000 0.194 138 E C 0.151 176.855 176.600 0.172 0.000 1.045 138 E CA -0.051 56.490 56.400 0.236 0.000 0.868 138 E CB 0.317 30.260 29.700 0.405 0.000 0.885 138 E HN 0.222 nan 8.360 nan 0.000 0.505 139 L N 2.064 123.343 121.223 0.093 0.000 2.257 139 L HA 0.287 4.627 4.340 -0.000 0.000 0.290 139 L C -0.385 176.497 176.870 0.019 0.000 1.044 139 L CA -0.725 54.109 54.840 -0.011 0.000 0.810 139 L CB 1.366 43.394 42.059 -0.052 0.000 1.193 139 L HN -0.191 nan 8.230 nan 0.000 0.425 140 V N 2.297 122.229 119.914 0.030 0.000 2.439 140 V HA 0.232 4.352 4.120 -0.000 0.000 0.282 140 V C -0.436 175.744 176.094 0.144 0.000 1.039 140 V CA -0.501 61.858 62.300 0.099 0.000 0.913 140 V CB 1.770 33.667 31.823 0.123 0.000 0.983 140 V HN 0.655 nan 8.190 nan 0.000 0.460 141 D N 3.890 124.370 120.400 0.134 0.000 2.256 141 D HA 0.671 5.311 4.640 -0.000 0.000 0.240 141 D C -0.871 175.548 176.300 0.199 0.000 1.062 141 D CA 0.037 54.086 54.000 0.082 0.000 0.832 141 D CB 1.266 42.082 40.800 0.027 0.000 1.135 141 D HN 0.611 nan 8.370 nan 0.000 0.484 142 Y N -1.656 118.649 120.300 0.008 0.000 2.689 142 Y HA 0.639 5.189 4.550 0.001 0.000 0.333 142 Y C -1.159 174.762 175.900 0.034 0.000 1.208 142 Y CA -1.286 56.825 58.100 0.018 0.000 1.055 142 Y CB 0.740 39.210 38.460 0.016 0.000 1.304 142 Y HN 0.064 nan 8.280 nan 0.000 0.455 143 T N 1.762 116.403 114.554 0.145 0.000 2.771 143 T HA 0.408 4.758 4.350 -0.000 0.000 0.281 143 T C -0.295 174.504 174.700 0.165 0.000 0.982 143 T CA -0.648 61.493 62.100 0.068 0.000 0.978 143 T CB 1.179 70.090 68.868 0.072 0.000 0.930 143 T HN 0.786 nan 8.240 nan 0.000 0.447 144 S N 1.169 116.938 115.700 0.114 0.000 2.562 144 S HA 0.009 4.479 4.470 -0.000 0.000 0.281 144 S C 1.976 176.670 174.600 0.157 0.000 1.333 144 S CA -0.676 57.631 58.200 0.179 0.000 1.052 144 S CB -0.193 63.100 63.200 0.155 0.000 0.884 144 S HN 0.973 nan 8.310 nan 0.000 0.506 145 C N 3.457 122.855 119.300 0.162 0.000 2.422 145 C HA 0.249 4.709 4.460 -0.000 0.000 0.286 145 C C 2.029 177.133 174.990 0.189 0.000 1.412 145 C CA 0.351 59.459 59.018 0.150 0.000 1.786 145 C CB -2.028 25.790 27.740 0.131 0.000 1.835 145 C HN 0.855 nan 8.230 nan 0.000 0.533 146 A N 0.040 122.973 122.820 0.188 0.000 2.348 146 A HA 0.180 4.500 4.320 -0.000 0.000 0.224 146 A C 2.154 179.856 177.584 0.197 0.000 1.227 146 A CA 0.673 52.857 52.037 0.245 0.000 0.885 146 A CB -0.526 18.573 19.000 0.166 0.000 0.933 146 A HN 0.690 nan 8.150 nan 0.000 0.506 147 Q N 1.042 120.924 119.800 0.137 0.000 2.112 147 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 147 Q C 1.135 177.171 176.000 0.060 0.000 0.987 147 Q CA 2.282 58.160 55.803 0.125 0.000 0.858 147 Q CB -0.226 28.590 28.738 0.130 0.000 0.905 147 Q HN 0.551 nan 8.270 nan 0.000 0.420 148 N N -0.894 117.756 118.700 -0.083 0.000 2.512 148 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 148 N C 0.219 175.456 175.510 -0.454 0.000 1.073 148 N CA 0.866 53.737 53.050 -0.297 0.000 0.911 148 N CB -0.068 38.134 38.487 -0.476 0.000 0.964 148 N HN 0.479 nan 8.380 nan 0.000 0.447 149 W N -0.180 121.112 121.300 -0.013 0.000 3.177 149 W HA 0.400 5.060 4.660 -0.001 0.000 0.309 149 W C 1.558 178.009 176.519 -0.113 0.000 1.224 149 W CA -0.504 56.813 57.345 -0.046 0.000 1.718 149 W CB 0.170 29.607 29.460 -0.038 0.000 1.078 149 W HN -0.068 nan 8.180 nan 0.000 0.618 150 I N -1.781 118.772 120.570 -0.028 0.000 2.927 150 I HA 0.023 4.193 4.170 -0.000 0.000 0.268 150 I C -0.259 175.517 176.117 -0.569 0.000 1.153 150 I CA 0.572 61.665 61.300 -0.345 0.000 1.459 150 I CB 0.113 37.800 38.000 -0.521 0.000 1.149 150 I HN -0.269 nan 8.210 nan 0.000 0.443 151 Y N 0.884 121.184 120.300 -0.000 0.000 2.499 151 Y HA 0.393 4.943 4.550 -0.000 0.000 0.347 151 Y C 0.225 176.092 175.900 -0.054 0.000 0.987 151 Y CA -1.518 56.572 58.100 -0.017 0.000 1.044 151 Y CB 0.875 39.328 38.460 -0.011 0.000 1.245 151 Y HN -0.061 nan 8.280 nan 0.000 0.461 152 E N 0.000 120.275 120.200 0.126 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.417 56.400 0.029 0.000 0.976 152 E CB 0.000 29.715 29.700 0.026 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440