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 2eo0_1_A DATA FIRST_RESID 12 DATA SEQUENCE SSVERYIVSR LRDKGFAVIR AXXXXXKRKD HVPDIIALKS GVIILIEVKS DATA SEQUENCE RKNGXKIYIE KEQAEGIREF AKRSGGELFL GVKLPKMLRF IKFDMLRQTE DATA SEQUENCE GGNYAIDLET VEKGMELEDL VRYVESKISR TLDSFL 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.625 174.600 0.042 0.000 1.055 12 S CA 0.000 58.218 58.200 0.030 0.000 1.107 12 S CB 0.000 63.213 63.200 0.022 0.000 0.593 13 S N 1.878 117.602 115.700 0.040 0.000 2.383 13 S HA -0.010 4.471 4.470 0.019 0.000 0.227 13 S C 1.722 176.379 174.600 0.094 0.000 1.026 13 S CA 1.584 59.818 58.200 0.056 0.000 0.981 13 S CB -0.753 62.468 63.200 0.034 0.000 0.818 13 S HN 0.468 nan 8.310 nan 0.000 0.472 14 V N 1.995 121.954 119.914 0.076 0.000 2.358 14 V HA -0.135 3.997 4.120 0.019 0.000 0.246 14 V C 2.764 178.944 176.094 0.144 0.000 1.047 14 V CA 2.170 64.535 62.300 0.108 0.000 1.035 14 V CB -0.935 30.919 31.823 0.052 0.000 0.658 14 V HN 0.494 nan 8.190 nan 0.000 0.452 15 E N -0.220 120.035 120.200 0.092 0.000 2.051 15 E HA -0.184 4.178 4.350 0.019 0.000 0.192 15 E C 2.525 179.160 176.600 0.059 0.000 0.991 15 E CA 1.154 57.598 56.400 0.073 0.000 0.799 15 E CB -0.164 29.563 29.700 0.046 0.000 0.748 15 E HN 0.447 nan 8.360 nan 0.000 0.449 16 R N -0.459 120.080 120.500 0.065 0.000 2.081 16 R HA -0.182 4.169 4.340 0.019 0.000 0.235 16 R C 2.351 178.680 176.300 0.047 0.000 1.131 16 R CA 1.527 57.656 56.100 0.048 0.000 0.960 16 R CB -0.432 29.903 30.300 0.058 0.000 0.856 16 R HN 0.293 nan 8.270 nan 0.000 0.436 17 Y N 1.433 121.738 120.300 0.009 0.000 2.181 17 Y HA -0.149 4.413 4.550 0.020 0.000 0.288 17 Y C 1.977 177.881 175.900 0.007 0.000 1.146 17 Y CA 1.343 59.449 58.100 0.010 0.000 1.164 17 Y CB -0.210 38.259 38.460 0.015 0.000 0.982 17 Y HN -0.059 nan 8.280 nan 0.000 0.515 18 I N -1.117 119.441 120.570 -0.018 0.000 2.286 18 I HA -0.303 3.878 4.170 0.019 0.000 0.248 18 I C 2.236 178.236 176.117 -0.195 0.000 1.115 18 I CA 1.123 62.368 61.300 -0.092 0.000 1.392 18 I CB -0.546 37.492 38.000 0.063 0.000 1.065 18 I HN 0.097 nan 8.210 nan 0.000 0.418 19 V N 0.169 120.006 119.914 -0.128 0.000 2.255 19 V HA -0.310 3.822 4.120 0.019 0.000 0.247 19 V C 2.568 178.571 176.094 -0.152 0.000 1.051 19 V CA 2.262 64.490 62.300 -0.119 0.000 1.018 19 V CB -0.662 31.126 31.823 -0.059 0.000 0.641 19 V HN 0.379 nan 8.190 nan 0.000 0.445 20 S N -0.455 115.138 115.700 -0.178 0.000 2.372 20 S HA -0.242 4.239 4.470 0.019 0.000 0.227 20 S C 2.122 176.589 174.600 -0.222 0.000 1.044 20 S CA 1.530 59.619 58.200 -0.185 0.000 1.050 20 S CB -0.356 62.714 63.200 -0.218 0.000 0.901 20 S HN 0.433 nan 8.310 nan 0.000 0.447 21 R N 0.898 121.185 120.500 -0.355 0.000 2.092 21 R HA 0.102 4.454 4.340 0.019 0.000 0.231 21 R C 2.230 178.413 176.300 -0.195 0.000 1.119 21 R CA 0.793 56.719 56.100 -0.291 0.000 0.970 21 R CB -1.112 28.965 30.300 -0.372 0.000 0.864 21 R HN 0.432 nan 8.270 nan 0.000 0.440 22 L N -0.025 121.051 121.223 -0.246 0.000 2.093 22 L HA -0.080 4.271 4.340 0.019 0.000 0.208 22 L C 2.660 179.539 176.870 0.016 0.000 1.085 22 L CA 1.178 55.844 54.840 -0.290 0.000 0.755 22 L CB -0.318 41.433 42.059 -0.512 0.000 0.904 22 L HN 0.110 nan 8.230 nan 0.000 0.435 23 R N 0.007 120.499 120.500 -0.013 0.000 2.073 23 R HA -0.151 4.201 4.340 0.019 0.000 0.234 23 R C 1.915 178.241 176.300 0.044 0.000 1.134 23 R CA 1.538 57.663 56.100 0.042 0.000 0.952 23 R CB -0.271 30.029 30.300 0.001 0.000 0.850 23 R HN 0.337 nan 8.270 nan 0.000 0.433 24 D N 0.497 120.897 120.400 0.001 0.000 2.182 24 D HA -0.129 4.523 4.640 0.019 0.000 0.201 24 D C 1.027 177.349 176.300 0.037 0.000 0.986 24 D CA 1.123 55.125 54.000 0.004 0.000 0.847 24 D CB 0.033 40.819 40.800 -0.024 0.000 0.942 24 D HN -0.006 nan 8.370 nan 0.000 0.467 25 K N -0.124 120.328 120.400 0.087 0.000 2.520 25 K HA 0.218 4.550 4.320 0.019 0.000 0.205 25 K C 1.018 177.708 176.600 0.149 0.000 1.035 25 K CA 0.108 56.477 56.287 0.136 0.000 1.188 25 K CB 0.451 33.065 32.500 0.190 0.000 0.894 25 K HN 0.170 nan 8.250 nan 0.000 0.497 26 G N 1.008 109.870 108.800 0.103 0.000 2.143 26 G HA2 -0.266 3.706 3.960 0.019 0.000 0.249 26 G HA3 -0.266 3.706 3.960 0.019 0.000 0.249 26 G C -0.059 174.826 174.900 -0.025 0.000 0.981 26 G CA -0.305 44.800 45.100 0.008 0.000 0.665 26 G HN 0.213 nan 8.290 nan 0.000 0.528 27 F N 0.954 120.877 119.950 -0.044 0.000 2.370 27 F HA 0.671 5.209 4.527 0.019 0.000 0.324 27 F C 0.879 176.661 175.800 -0.031 0.000 1.116 27 F CA -0.147 57.829 58.000 -0.040 0.000 1.123 27 F CB 1.345 40.314 39.000 -0.052 0.000 1.238 27 F HN 0.283 nan 8.300 nan 0.000 0.536 28 A N 2.039 124.959 122.820 0.166 0.000 2.249 28 A HA 0.698 5.030 4.320 0.019 0.000 0.314 28 A C -1.171 176.486 177.584 0.122 0.000 1.290 28 A CA -0.479 51.614 52.037 0.094 0.000 0.893 28 A CB 0.148 19.179 19.000 0.052 0.000 1.165 28 A HN 0.507 nan 8.150 nan 0.000 0.530 29 V N 4.782 124.745 119.914 0.082 0.000 2.789 29 V HA 0.664 4.796 4.120 0.019 0.000 0.311 29 V C -0.284 175.829 176.094 0.031 0.000 1.073 29 V CA -0.580 61.752 62.300 0.054 0.000 0.921 29 V CB 1.686 33.520 31.823 0.018 0.000 1.009 29 V HN 0.903 nan 8.190 nan 0.000 0.426 30 I N 1.209 121.795 120.570 0.027 0.000 3.074 30 I HA 0.729 4.911 4.170 0.019 0.000 0.310 30 I C -0.752 175.371 176.117 0.010 0.000 1.153 30 I CA -0.919 60.394 61.300 0.021 0.000 0.993 30 I CB 2.504 40.522 38.000 0.031 0.000 1.237 30 I HN 0.612 nan 8.210 nan 0.000 0.443 31 R N 2.139 122.643 120.500 0.007 0.000 3.139 31 R HA 0.887 5.238 4.340 0.019 0.000 0.218 31 R C 0.007 176.305 176.300 -0.004 0.000 1.637 31 R CA 0.020 56.120 56.100 -0.001 0.000 0.971 31 R CB 0.614 30.915 30.300 0.001 0.000 2.211 31 R HN 1.132 nan 8.270 nan 0.000 0.535 39 R N 1.630 122.105 120.500 -0.041 0.000 2.468 39 R HA 0.374 4.726 4.340 0.019 0.000 0.280 39 R C 1.460 177.726 176.300 -0.057 0.000 0.963 39 R CA -0.014 56.044 56.100 -0.071 0.000 1.083 39 R CB 0.391 30.679 30.300 -0.020 0.000 1.200 39 R HN 0.212 nan 8.270 nan 0.000 0.541 40 K N 1.764 122.140 120.400 -0.039 0.000 2.071 40 K HA -0.240 4.092 4.320 0.019 0.000 0.217 40 K C 0.803 177.397 176.600 -0.009 0.000 1.054 40 K CA 2.418 58.690 56.287 -0.024 0.000 0.937 40 K CB -0.146 32.343 32.500 -0.018 0.000 0.719 40 K HN 0.166 nan 8.250 nan 0.000 0.454 41 D N -0.388 120.011 120.400 -0.002 0.000 2.309 41 D HA -0.128 4.523 4.640 0.019 0.000 0.212 41 D C 0.761 177.216 176.300 0.258 0.000 0.968 41 D CA 1.115 55.170 54.000 0.093 0.000 0.882 41 D CB -0.095 40.768 40.800 0.105 0.000 0.918 41 D HN 0.584 nan 8.370 nan 0.000 0.503 42 H N -0.776 118.273 119.070 -0.035 0.000 2.542 42 H HA 0.212 4.780 4.556 0.020 0.000 0.283 42 H C 0.149 175.392 175.328 -0.142 0.000 1.059 42 H CA -0.432 55.587 56.048 -0.049 0.000 1.162 42 H CB 0.976 30.745 29.762 0.010 0.000 1.539 42 H HN -0.073 nan 8.280 nan 0.000 0.543 43 V N -0.965 118.890 119.914 -0.099 0.000 2.417 43 V HA 0.440 4.572 4.120 0.019 0.000 0.291 43 V C -2.830 173.039 176.094 -0.373 0.000 1.024 43 V CA -3.031 59.034 62.300 -0.392 0.000 0.861 43 V CB 1.922 33.599 31.823 -0.244 0.000 0.985 43 V HN -0.085 nan 8.190 nan 0.000 0.436 44 P HA 0.093 nan 4.420 nan 0.000 0.265 44 P C 0.108 177.301 177.300 -0.179 0.000 1.187 44 P CA 0.273 63.190 63.100 -0.304 0.000 0.766 44 P CB 0.537 32.050 31.700 -0.311 0.000 0.820 45 D N 1.624 121.974 120.400 -0.083 0.000 2.178 45 D HA -0.032 4.620 4.640 0.019 0.000 0.202 45 D C 0.785 177.066 176.300 -0.031 0.000 0.974 45 D CA 1.543 55.519 54.000 -0.040 0.000 0.841 45 D CB 0.062 40.863 40.800 0.002 0.000 0.953 45 D HN 0.351 nan 8.370 nan 0.000 0.478 46 I N 0.644 121.198 120.570 -0.026 0.000 2.533 46 I HA 0.314 4.496 4.170 0.019 0.000 0.290 46 I C -0.701 175.408 176.117 -0.014 0.000 1.056 46 I CA -0.603 60.687 61.300 -0.017 0.000 1.057 46 I CB 2.858 40.852 38.000 -0.010 0.000 1.240 46 I HN -0.334 nan 8.210 nan 0.000 0.423 47 I N 5.226 125.798 120.570 0.003 0.000 2.410 47 I HA 0.594 4.776 4.170 0.019 0.000 0.286 47 I C -0.284 175.864 176.117 0.052 0.000 1.009 47 I CA -0.450 60.876 61.300 0.044 0.000 1.111 47 I CB 1.876 39.920 38.000 0.073 0.000 1.262 47 I HN 0.611 nan 8.210 nan 0.000 0.443 48 A N 8.148 131.009 122.820 0.069 0.000 2.330 48 A HA 0.891 5.222 4.320 0.019 0.000 0.313 48 A C -0.938 176.795 177.584 0.248 0.000 1.124 48 A CA -0.436 51.672 52.037 0.119 0.000 0.774 48 A CB 0.955 19.920 19.000 -0.058 0.000 1.198 48 A HN 0.671 nan 8.150 nan 0.000 0.465 49 L N 1.480 122.858 121.223 0.258 0.000 2.346 49 L HA 0.787 5.139 4.340 0.019 0.000 0.274 49 L C -0.134 176.769 176.870 0.056 0.000 1.007 49 L CA -0.685 54.252 54.840 0.162 0.000 0.818 49 L CB 2.071 44.181 42.059 0.084 0.000 1.284 49 L HN 0.757 nan 8.230 nan 0.000 0.424 50 K N 1.115 121.455 120.400 -0.101 0.000 2.587 50 K HA 0.292 4.624 4.320 0.019 0.000 0.256 50 K C -0.602 175.866 176.600 -0.221 0.000 0.974 50 K CA -0.350 55.737 56.287 -0.332 0.000 0.855 50 K CB 1.563 33.466 32.500 -0.996 0.000 1.292 50 K HN 0.623 nan 8.250 nan 0.000 0.444 51 S N 2.216 117.816 115.700 -0.166 0.000 3.581 51 S HA -0.210 4.271 4.470 0.019 0.000 0.354 51 S C 0.888 175.443 174.600 -0.074 0.000 1.059 51 S CA 1.353 59.484 58.200 -0.115 0.000 1.060 51 S CB -1.681 61.438 63.200 -0.135 0.000 0.908 51 S HN 1.349 nan 8.310 nan 0.000 0.475 52 G N -2.011 106.758 108.800 -0.051 0.000 2.199 52 G HA2 -0.279 3.692 3.960 0.019 0.000 0.254 52 G HA3 -0.279 3.692 3.960 0.019 0.000 0.254 52 G C 0.122 175.016 174.900 -0.009 0.000 0.982 52 G CA -0.002 45.082 45.100 -0.025 0.000 0.632 52 G HN 1.230 nan 8.290 nan 0.000 0.529 53 V N 1.785 121.691 119.914 -0.013 0.000 2.481 53 V HA 0.624 4.755 4.120 0.019 0.000 0.286 53 V C 0.603 176.742 176.094 0.075 0.000 1.042 53 V CA -0.568 61.748 62.300 0.027 0.000 0.928 53 V CB 1.695 33.528 31.823 0.017 0.000 0.986 53 V HN 0.301 nan 8.190 nan 0.000 0.462 54 I N 6.275 126.906 120.570 0.102 0.000 2.339 54 I HA 0.507 4.689 4.170 0.019 0.000 0.290 54 I C -0.285 175.942 176.117 0.183 0.000 0.994 54 I CA -0.357 61.022 61.300 0.132 0.000 1.191 54 I CB 1.247 39.312 38.000 0.108 0.000 1.343 54 I HN 0.557 nan 8.210 nan 0.000 0.458 55 I N 5.264 125.953 120.570 0.198 0.000 2.436 55 I HA 0.573 4.755 4.170 0.019 0.000 0.289 55 I C -1.245 174.977 176.117 0.174 0.000 1.010 55 I CA -0.744 60.693 61.300 0.228 0.000 1.098 55 I CB 1.679 39.783 38.000 0.173 0.000 1.266 55 I HN 0.403 nan 8.210 nan 0.000 0.434 56 L N 6.950 128.304 121.223 0.218 0.000 2.317 56 L HA 0.648 4.999 4.340 0.019 0.000 0.281 56 L C -0.542 176.429 176.870 0.168 0.000 1.024 56 L CA -0.645 54.276 54.840 0.136 0.000 0.810 56 L CB 1.927 44.043 42.059 0.095 0.000 1.240 56 L HN 0.588 nan 8.230 nan 0.000 0.427 57 I N 2.075 122.702 120.570 0.094 0.000 2.499 57 I HA 0.300 4.481 4.170 0.019 0.000 0.288 57 I C -0.698 175.479 176.117 0.099 0.000 1.048 57 I CA -0.572 60.818 61.300 0.150 0.000 1.062 57 I CB 2.390 40.473 38.000 0.138 0.000 1.238 57 I HN 0.479 nan 8.210 nan 0.000 0.426 58 E N 5.679 125.964 120.200 0.141 0.000 2.156 58 E HA 0.517 4.879 4.350 0.019 0.000 0.279 58 E C -1.454 175.231 176.600 0.141 0.000 0.965 58 E CA -0.498 55.967 56.400 0.109 0.000 0.789 58 E CB 1.631 31.410 29.700 0.132 0.000 1.098 58 E HN 0.321 nan 8.360 nan 0.000 0.397 59 V N 4.851 124.821 119.914 0.093 0.000 2.398 59 V HA 0.507 4.639 4.120 0.019 0.000 0.286 59 V C -0.182 175.937 176.094 0.042 0.000 1.026 59 V CA -0.793 61.547 62.300 0.067 0.000 0.868 59 V CB 1.463 33.325 31.823 0.066 0.000 0.982 59 V HN 0.567 nan 8.190 nan 0.000 0.443 60 K N 1.932 122.342 120.400 0.017 0.000 2.375 60 K HA 0.664 4.995 4.320 0.019 0.000 0.249 60 K C -0.593 175.998 176.600 -0.014 0.000 0.942 60 K CA -0.275 56.019 56.287 0.012 0.000 0.806 60 K CB 2.093 34.605 32.500 0.021 0.000 1.227 60 K HN 0.665 nan 8.250 nan 0.000 0.430 61 S N 2.510 118.206 115.700 -0.006 0.000 2.474 61 S HA 0.535 5.017 4.470 0.019 0.000 0.321 61 S C -1.103 173.490 174.600 -0.011 0.000 1.080 61 S CA -0.827 57.363 58.200 -0.016 0.000 1.106 61 S CB 0.263 63.457 63.200 -0.009 0.000 0.984 61 S HN 0.400 nan 8.310 nan 0.000 0.464 62 R N 3.710 124.198 120.500 -0.021 0.000 2.561 62 R HA 0.435 4.787 4.340 0.019 0.000 0.297 62 R C -0.761 175.528 176.300 -0.019 0.000 0.969 62 R CA -0.768 55.324 56.100 -0.013 0.000 0.879 62 R CB 1.500 31.791 30.300 -0.015 0.000 1.178 62 R HN 0.511 nan 8.270 nan 0.000 0.445 63 K N 2.726 123.120 120.400 -0.011 0.000 3.045 63 K HA 0.342 4.673 4.320 0.019 0.000 0.211 63 K C -0.129 176.465 176.600 -0.010 0.000 1.141 63 K CA -0.272 56.007 56.287 -0.014 0.000 1.036 63 K CB 0.403 32.895 32.500 -0.013 0.000 0.851 63 K HN 0.592 nan 8.250 nan 0.000 0.462 64 N N -0.967 117.728 118.700 -0.008 0.000 3.701 64 N HA 0.290 5.041 4.740 0.019 0.000 0.328 64 N C 0.070 175.577 175.510 -0.007 0.000 1.359 64 N CA -0.666 52.382 53.050 -0.004 0.000 0.622 64 N CB 0.238 38.728 38.487 0.005 0.000 3.393 64 N HN 0.104 nan 8.380 nan 0.000 0.505 68 I N 3.307 123.715 120.570 -0.270 0.000 2.331 68 I HA 0.314 4.496 4.170 0.019 0.000 0.292 68 I C -0.732 175.221 176.117 -0.274 0.000 0.998 68 I CA -0.708 60.491 61.300 -0.167 0.000 1.267 68 I CB 0.488 38.416 38.000 -0.120 0.000 1.386 68 I HN 0.401 nan 8.210 nan 0.000 0.476 69 Y N 6.406 126.697 120.300 -0.014 0.000 2.360 69 Y HA 0.581 5.143 4.550 0.020 0.000 0.337 69 Y C -0.081 175.831 175.900 0.019 0.000 1.039 69 Y CA -0.612 57.487 58.100 -0.001 0.000 1.109 69 Y CB 1.928 40.387 38.460 -0.002 0.000 1.201 69 Y HN 0.412 nan 8.280 nan 0.000 0.458 70 I N 3.241 123.933 120.570 0.204 0.000 2.466 70 I HA 0.280 4.462 4.170 0.019 0.000 0.289 70 I C -0.411 175.844 176.117 0.230 0.000 1.026 70 I CA -0.826 60.581 61.300 0.177 0.000 1.078 70 I CB 1.063 39.137 38.000 0.123 0.000 1.249 70 I HN 0.562 nan 8.210 nan 0.000 0.429 71 E N 7.406 127.717 120.200 0.184 0.000 2.465 71 E HA -0.098 4.264 4.350 0.019 0.000 0.260 71 E C 0.612 177.345 176.600 0.222 0.000 0.980 71 E CA 0.413 56.913 56.400 0.168 0.000 0.927 71 E CB 1.064 30.838 29.700 0.124 0.000 0.934 71 E HN 0.756 nan 8.360 nan 0.000 0.459 72 K N 4.318 124.850 120.400 0.220 0.000 2.015 72 K HA -0.272 4.060 4.320 0.019 0.000 0.220 72 K C 1.511 178.241 176.600 0.218 0.000 1.055 72 K CA 2.263 58.723 56.287 0.288 0.000 0.951 72 K CB -0.030 32.560 32.500 0.150 0.000 0.725 72 K HN 0.556 nan 8.250 nan 0.000 0.449 73 E N -0.015 120.269 120.200 0.140 0.000 2.110 73 E HA -0.242 4.120 4.350 0.019 0.000 0.193 73 E C 2.239 178.815 176.600 -0.040 0.000 0.988 73 E CA 1.403 57.861 56.400 0.096 0.000 0.804 73 E CB 0.017 29.814 29.700 0.161 0.000 0.745 73 E HN 0.453 nan 8.360 nan 0.000 0.458 74 Q N 0.343 120.171 119.800 0.046 0.000 2.123 74 Q HA -0.122 4.230 4.340 0.019 0.000 0.199 74 Q C 2.043 177.977 176.000 -0.111 0.000 0.966 74 Q CA 1.303 57.089 55.803 -0.028 0.000 0.845 74 Q CB -0.063 28.750 28.738 0.125 0.000 0.907 74 Q HN 0.213 nan 8.270 nan 0.000 0.439 75 A N 0.906 123.736 122.820 0.017 0.000 1.898 75 A HA -0.173 4.159 4.320 0.019 0.000 0.216 75 A C 1.768 179.273 177.584 -0.133 0.000 1.181 75 A CA 1.475 53.528 52.037 0.026 0.000 0.620 75 A CB -0.420 18.582 19.000 0.004 0.000 0.819 75 A HN 0.547 nan 8.150 nan 0.000 0.442 76 E N -0.517 119.609 120.200 -0.123 0.000 2.152 76 E HA -0.058 4.304 4.350 0.019 0.000 0.192 76 E C 2.085 178.576 176.600 -0.183 0.000 0.983 76 E CA 0.584 56.912 56.400 -0.119 0.000 0.818 76 E CB -0.275 29.419 29.700 -0.011 0.000 0.758 76 E HN 0.603 nan 8.360 nan 0.000 0.467 77 G N 2.382 110.956 108.800 -0.377 0.000 2.434 77 G HA2 -0.242 3.729 3.960 0.019 0.000 0.214 77 G HA3 -0.242 3.729 3.960 0.019 0.000 0.214 77 G C 1.719 176.491 174.900 -0.215 0.000 1.202 77 G CA 0.926 45.737 45.100 -0.480 0.000 0.788 77 G HN 0.328 nan 8.290 nan 0.000 0.539 78 I N -0.981 119.434 120.570 -0.258 0.000 2.567 78 I HA 0.000 4.182 4.170 0.019 0.000 0.257 78 I C 2.564 178.555 176.117 -0.211 0.000 1.184 78 I CA 1.522 62.689 61.300 -0.221 0.000 1.451 78 I CB -0.351 37.447 38.000 -0.338 0.000 1.089 78 I HN 0.112 nan 8.210 nan 0.000 0.441 79 R N 1.323 121.676 120.500 -0.246 0.000 2.090 79 R HA -0.185 4.166 4.340 0.019 0.000 0.228 79 R C 2.281 178.541 176.300 -0.067 0.000 1.110 79 R CA 1.530 57.513 56.100 -0.194 0.000 0.973 79 R CB -0.086 30.114 30.300 -0.166 0.000 0.869 79 R HN 0.322 nan 8.270 nan 0.000 0.440 80 E N -0.142 120.039 120.200 -0.031 0.000 2.152 80 E HA -0.166 4.195 4.350 0.019 0.000 0.192 80 E C 1.421 178.049 176.600 0.047 0.000 0.983 80 E CA 0.984 57.388 56.400 0.007 0.000 0.818 80 E CB -0.317 29.393 29.700 0.016 0.000 0.758 80 E HN 0.352 nan 8.360 nan 0.000 0.467 81 F N 0.406 120.313 119.950 -0.071 0.000 2.186 81 F HA 0.007 4.546 4.527 0.021 0.000 0.299 81 F C 1.958 177.722 175.800 -0.058 0.000 1.090 81 F CA 1.404 59.374 58.000 -0.049 0.000 1.307 81 F CB -0.516 38.456 39.000 -0.046 0.000 1.019 81 F HN 0.095 nan 8.300 nan 0.000 0.489 82 A N 0.257 123.202 122.820 0.208 0.000 1.898 82 A HA -0.199 4.133 4.320 0.019 0.000 0.216 82 A C 2.317 179.910 177.584 0.014 0.000 1.181 82 A CA 1.742 53.841 52.037 0.104 0.000 0.620 82 A CB -0.780 18.213 19.000 -0.012 0.000 0.819 82 A HN 0.457 nan 8.150 nan 0.000 0.442 83 K N -1.107 119.285 120.400 -0.012 0.000 2.057 83 K HA -0.159 4.173 4.320 0.019 0.000 0.206 83 K C 2.182 178.751 176.600 -0.052 0.000 1.050 83 K CA 0.955 57.226 56.287 -0.027 0.000 0.935 83 K CB -0.114 32.372 32.500 -0.023 0.000 0.715 83 K HN 0.165 nan 8.250 nan 0.000 0.439 84 R N 0.919 121.364 120.500 -0.092 0.000 2.070 84 R HA -0.089 4.263 4.340 0.019 0.000 0.233 84 R C 2.601 178.809 176.300 -0.153 0.000 1.137 84 R CA 1.904 57.920 56.100 -0.139 0.000 0.945 84 R CB -1.277 28.892 30.300 -0.218 0.000 0.845 84 R HN 0.471 nan 8.270 nan 0.000 0.430 85 S N -0.824 114.752 115.700 -0.206 0.000 2.423 85 S HA -0.025 4.456 4.470 0.019 0.000 0.231 85 S C 1.481 176.051 174.600 -0.049 0.000 1.014 85 S CA 1.203 59.313 58.200 -0.151 0.000 0.965 85 S CB -0.242 62.879 63.200 -0.131 0.000 0.785 85 S HN 0.571 nan 8.310 nan 0.000 0.495 86 G N 0.485 109.268 108.800 -0.028 0.000 2.143 86 G HA2 -0.083 3.889 3.960 0.019 0.000 0.248 86 G HA3 -0.083 3.889 3.960 0.019 0.000 0.248 86 G C 0.306 175.225 174.900 0.032 0.000 0.991 86 G CA 0.065 45.165 45.100 -0.000 0.000 0.689 86 G HN 1.139 nan 8.290 nan 0.000 0.522 87 G N -0.791 108.042 108.800 0.055 0.000 2.451 87 G HA2 0.564 4.535 3.960 0.019 0.000 0.303 87 G HA3 0.564 4.535 3.960 0.019 0.000 0.303 87 G C -0.163 174.798 174.900 0.101 0.000 1.166 87 G CA -0.529 44.629 45.100 0.097 0.000 0.884 87 G HN 0.284 nan 8.290 nan 0.000 0.514 88 E N -0.037 120.256 120.200 0.156 0.000 2.257 88 E HA 0.113 4.474 4.350 0.019 0.000 0.278 88 E C -0.732 175.956 176.600 0.147 0.000 1.049 88 E CA -0.359 56.123 56.400 0.137 0.000 0.876 88 E CB 1.648 31.528 29.700 0.300 0.000 1.035 88 E HN 0.204 nan 8.360 nan 0.000 0.419 89 L N 5.003 126.198 121.223 -0.047 0.000 2.289 89 L HA 0.425 4.777 4.340 0.019 0.000 0.285 89 L C -1.362 175.435 176.870 -0.121 0.000 1.049 89 L CA -0.012 54.812 54.840 -0.027 0.000 0.804 89 L CB 0.320 42.278 42.059 -0.168 0.000 1.195 89 L HN 0.287 nan 8.230 nan 0.000 0.428 90 F N 4.613 124.642 119.950 0.132 0.000 2.577 90 F HA 0.553 5.091 4.527 0.018 0.000 0.318 90 F C -0.587 175.409 175.800 0.326 0.000 1.065 90 F CA -0.822 57.309 58.000 0.219 0.000 0.929 90 F CB 1.788 40.888 39.000 0.168 0.000 1.237 90 F HN 0.293 nan 8.300 nan 0.000 0.468 91 L N 2.080 123.597 121.223 0.491 0.000 2.280 91 L HA 0.796 5.147 4.340 0.019 0.000 0.287 91 L C -0.212 176.795 176.870 0.228 0.000 1.023 91 L CA -0.105 54.938 54.840 0.339 0.000 0.819 91 L CB 0.776 42.893 42.059 0.096 0.000 1.212 91 L HN 0.624 nan 8.230 nan 0.000 0.420 92 G N 5.131 114.032 108.800 0.167 0.000 2.335 92 G HA2 0.575 4.546 3.960 0.019 0.000 0.314 92 G HA3 0.575 4.546 3.960 0.019 0.000 0.314 92 G C -1.260 173.497 174.900 -0.239 0.000 1.129 92 G CA -0.408 44.581 45.100 -0.186 0.000 0.912 92 G HN 0.507 nan 8.290 nan 0.000 0.443 93 V N 2.228 121.937 119.914 -0.342 0.000 2.459 93 V HA 0.445 4.577 4.120 0.019 0.000 0.295 93 V C -0.121 175.840 176.094 -0.221 0.000 1.029 93 V CA -1.159 61.017 62.300 -0.207 0.000 0.874 93 V CB 1.753 33.490 31.823 -0.143 0.000 0.985 93 V HN 0.661 nan 8.190 nan 0.000 0.438 94 K N 5.090 125.406 120.400 -0.139 0.000 2.299 94 K HA 0.561 4.892 4.320 0.019 0.000 0.268 94 K C -0.803 175.748 176.600 -0.081 0.000 1.075 94 K CA -0.118 56.101 56.287 -0.113 0.000 0.936 94 K CB 0.144 32.597 32.500 -0.077 0.000 1.228 94 K HN 0.643 nan 8.250 nan 0.000 0.454 95 L N 5.818 126.992 121.223 -0.082 0.000 2.468 95 L HA 0.367 4.718 4.340 0.019 0.000 0.254 95 L C -1.326 175.514 176.870 -0.051 0.000 1.171 95 L CA -2.339 52.465 54.840 -0.060 0.000 0.809 95 L CB 0.512 42.536 42.059 -0.058 0.000 1.155 95 L HN 0.499 nan 8.230 nan 0.000 0.473 96 P HA -0.200 nan 4.420 nan 0.000 0.217 96 P C 0.397 177.673 177.300 -0.040 0.000 1.162 96 P CA 1.802 64.881 63.100 -0.036 0.000 0.901 96 P CB 0.168 31.851 31.700 -0.028 0.000 0.793 97 K N -1.707 118.670 120.400 -0.039 0.000 2.414 97 K HA 0.310 4.641 4.320 0.019 0.000 0.204 97 K C 0.594 177.169 176.600 -0.042 0.000 1.026 97 K CA 0.006 56.270 56.287 -0.039 0.000 1.108 97 K CB 0.201 32.683 32.500 -0.030 0.000 0.855 97 K HN 0.276 nan 8.250 nan 0.000 0.517 98 M N -1.221 118.349 119.600 -0.050 0.000 2.603 98 M HA 0.429 4.921 4.480 0.019 0.000 0.275 98 M C -2.129 174.124 176.300 -0.078 0.000 1.226 98 M CA -1.255 54.014 55.300 -0.052 0.000 0.870 98 M CB 1.714 34.290 32.600 -0.040 0.000 1.716 98 M HN -0.129 nan 8.290 nan 0.000 0.482 99 L N 2.193 123.367 121.223 -0.081 0.000 2.333 99 L HA 0.776 5.128 4.340 0.019 0.000 0.280 99 L C -1.282 175.457 176.870 -0.217 0.000 1.004 99 L CA -0.003 54.743 54.840 -0.158 0.000 0.820 99 L CB 1.380 43.390 42.059 -0.082 0.000 1.247 99 L HN 0.770 nan 8.230 nan 0.000 0.416 100 R N 4.203 124.460 120.500 -0.405 0.000 2.837 100 R HA 0.628 4.980 4.340 0.019 0.000 0.271 100 R C -1.706 174.173 176.300 -0.702 0.000 0.993 100 R CA -0.610 55.279 56.100 -0.352 0.000 0.931 100 R CB 1.927 32.136 30.300 -0.150 0.000 1.206 100 R HN 0.537 nan 8.270 nan 0.000 0.474 101 F N 1.577 121.541 119.950 0.023 0.000 2.561 101 F HA 0.558 5.097 4.527 0.020 0.000 0.313 101 F C 0.324 176.183 175.800 0.098 0.000 1.126 101 F CA -0.898 57.139 58.000 0.063 0.000 0.918 101 F CB 1.615 40.624 39.000 0.016 0.000 1.199 101 F HN 0.366 nan 8.300 nan 0.000 0.444 102 I N -1.242 119.499 120.570 0.284 0.000 3.042 102 I HA 0.603 4.785 4.170 0.019 0.000 0.310 102 I C -0.956 175.271 176.117 0.184 0.000 1.117 102 I CA -1.416 59.992 61.300 0.180 0.000 1.003 102 I CB 2.095 40.117 38.000 0.037 0.000 1.228 102 I HN 0.357 nan 8.210 nan 0.000 0.443 103 K N 1.443 121.833 120.400 -0.016 0.000 2.412 103 K HA 0.131 4.463 4.320 0.019 0.000 0.281 103 K C 0.191 176.726 176.600 -0.109 0.000 1.027 103 K CA -0.049 56.075 56.287 -0.271 0.000 0.989 103 K CB 0.657 32.983 32.500 -0.290 0.000 0.935 103 K HN 0.546 nan 8.250 nan 0.000 0.475 104 F N 2.461 122.270 119.950 -0.234 0.000 2.307 104 F HA -0.225 4.313 4.527 0.019 0.000 0.301 104 F C 1.287 177.009 175.800 -0.130 0.000 1.076 104 F CA 1.620 59.537 58.000 -0.138 0.000 1.383 104 F CB 0.188 39.108 39.000 -0.133 0.000 1.055 104 F HN 0.644 nan 8.300 nan 0.000 0.526 105 D N -0.467 119.927 120.400 -0.009 0.000 2.350 105 D HA -0.133 4.519 4.640 0.019 0.000 0.216 105 D C 2.115 178.373 176.300 -0.071 0.000 0.968 105 D CA 0.698 54.678 54.000 -0.033 0.000 0.894 105 D CB -0.106 40.670 40.800 -0.041 0.000 0.909 105 D HN 0.309 nan 8.370 nan 0.000 0.520 106 M N -0.038 119.495 119.600 -0.111 0.000 2.492 106 M HA 0.045 4.537 4.480 0.019 0.000 0.262 106 M C 0.650 176.876 176.300 -0.122 0.000 1.090 106 M CA 0.277 55.516 55.300 -0.102 0.000 1.110 106 M CB -0.285 32.257 32.600 -0.097 0.000 1.407 106 M HN -0.070 nan 8.290 nan 0.000 0.470 107 L N 1.623 122.730 121.223 -0.193 0.000 2.418 107 L HA 0.086 4.438 4.340 0.019 0.000 0.274 107 L C 0.175 177.051 176.870 0.009 0.000 1.135 107 L CA -0.095 54.647 54.840 -0.163 0.000 0.870 107 L CB 0.075 41.929 42.059 -0.342 0.000 1.154 107 L HN 0.000 nan 8.230 nan 0.000 0.462 108 R N 2.188 122.702 120.500 0.023 0.000 2.407 108 R HA 0.266 4.617 4.340 0.019 0.000 0.303 108 R C -0.391 175.938 176.300 0.048 0.000 0.981 108 R CA -0.579 55.556 56.100 0.058 0.000 0.905 108 R CB 1.035 31.332 30.300 -0.006 0.000 1.099 108 R HN 0.465 nan 8.270 nan 0.000 0.459 109 Q N 1.547 121.348 119.800 0.001 0.000 2.311 109 Q HA 0.073 4.424 4.340 0.019 0.000 0.272 109 Q C -0.251 175.621 176.000 -0.213 0.000 1.012 109 Q CA -0.055 55.522 55.803 -0.377 0.000 0.891 109 Q CB 0.731 29.230 28.738 -0.399 0.000 1.201 109 Q HN 0.776 nan 8.270 nan 0.000 0.391 110 T N 0.853 115.281 114.554 -0.210 0.000 2.788 110 T HA 0.104 4.465 4.350 0.019 0.000 0.287 110 T C 0.737 175.390 174.700 -0.079 0.000 1.007 110 T CA -0.266 61.791 62.100 -0.072 0.000 1.005 110 T CB 0.843 69.742 68.868 0.052 0.000 1.012 110 T HN 0.688 nan 8.240 nan 0.000 0.530 111 E N 1.433 121.611 120.200 -0.036 0.000 2.070 111 E HA -0.007 4.355 4.350 0.019 0.000 0.197 111 E C 2.334 178.907 176.600 -0.046 0.000 1.004 111 E CA 1.728 58.107 56.400 -0.036 0.000 0.805 111 E CB -1.006 28.683 29.700 -0.018 0.000 0.744 111 E HN 0.866 nan 8.360 nan 0.000 0.451 112 G N -1.123 107.651 108.800 -0.044 0.000 2.470 112 G HA2 0.031 4.003 3.960 0.019 0.000 0.220 112 G HA3 0.031 4.003 3.960 0.019 0.000 0.220 112 G C 1.174 176.034 174.900 -0.067 0.000 1.121 112 G CA 0.848 45.917 45.100 -0.052 0.000 0.766 112 G HN 0.541 nan 8.290 nan 0.000 0.553 113 G N -1.013 107.722 108.800 -0.108 0.000 2.296 113 G HA2 -0.203 3.769 3.960 0.019 0.000 0.188 113 G HA3 -0.203 3.769 3.960 0.019 0.000 0.188 113 G C 0.286 175.028 174.900 -0.263 0.000 1.000 113 G CA 0.097 45.105 45.100 -0.154 0.000 0.672 113 G HN 0.604 nan 8.290 nan 0.000 0.483 114 N N -0.666 117.920 118.700 -0.192 0.000 2.431 114 N HA 0.678 5.430 4.740 0.019 0.000 0.289 114 N C -0.665 174.603 175.510 -0.402 0.000 1.277 114 N CA -0.101 52.863 53.050 -0.143 0.000 0.972 114 N CB 0.401 38.928 38.487 0.067 0.000 1.143 114 N HN 0.239 nan 8.380 nan 0.000 0.578 115 Y N -0.927 119.421 120.300 0.080 0.000 2.499 115 Y HA 0.735 5.297 4.550 0.021 0.000 0.347 115 Y C -0.208 175.658 175.900 -0.057 0.000 0.987 115 Y CA -0.888 57.210 58.100 -0.003 0.000 1.044 115 Y CB 1.949 40.380 38.460 -0.049 0.000 1.245 115 Y HN 0.529 nan 8.280 nan 0.000 0.461 116 A N 2.028 124.824 122.820 -0.041 0.000 2.609 116 A HA 0.844 5.176 4.320 0.019 0.000 0.291 116 A C -2.268 175.182 177.584 -0.224 0.000 1.096 116 A CA -0.631 51.250 52.037 -0.260 0.000 0.684 116 A CB 1.800 20.411 19.000 -0.648 0.000 1.282 116 A HN 0.650 nan 8.150 nan 0.000 0.412 117 I N 0.756 121.168 120.570 -0.264 0.000 2.752 117 I HA 0.388 4.569 4.170 0.019 0.000 0.295 117 I C -1.229 174.770 176.117 -0.197 0.000 1.219 117 I CA -0.390 60.794 61.300 -0.192 0.000 1.030 117 I CB 2.099 39.998 38.000 -0.167 0.000 1.259 117 I HN 0.810 nan 8.210 nan 0.000 0.423 118 D N 6.777 127.088 120.400 -0.147 0.000 2.382 118 D HA 0.039 4.691 4.640 0.019 0.000 0.245 118 D C 1.241 177.483 176.300 -0.097 0.000 1.120 118 D CA -0.405 53.523 54.000 -0.121 0.000 0.890 118 D CB 1.412 42.160 40.800 -0.087 0.000 1.201 118 D HN 0.612 nan 8.370 nan 0.000 0.433 119 L N 0.307 121.479 121.223 -0.084 0.000 2.349 119 L HA -0.144 4.208 4.340 0.019 0.000 0.220 119 L C 1.546 178.383 176.870 -0.054 0.000 1.130 119 L CA 1.402 56.202 54.840 -0.068 0.000 0.791 119 L CB -1.189 40.838 42.059 -0.053 0.000 0.918 119 L HN 0.205 nan 8.230 nan 0.000 0.444 120 E N 0.760 120.930 120.200 -0.050 0.000 2.038 120 E HA -0.145 4.217 4.350 0.019 0.000 0.195 120 E C 2.174 178.751 176.600 -0.038 0.000 1.000 120 E CA 2.080 58.457 56.400 -0.038 0.000 0.803 120 E CB -1.221 28.458 29.700 -0.035 0.000 0.750 120 E HN 0.622 nan 8.360 nan 0.000 0.448 121 T N 0.577 115.103 114.554 -0.046 0.000 2.746 121 T HA -0.125 4.237 4.350 0.019 0.000 0.267 121 T C 2.065 176.742 174.700 -0.039 0.000 1.039 121 T CA 1.359 63.434 62.100 -0.042 0.000 1.142 121 T CB -0.460 68.376 68.868 -0.053 0.000 0.866 121 T HN -0.036 nan 8.240 nan 0.000 0.444 122 V N 1.813 121.696 119.914 -0.052 0.000 2.343 122 V HA -0.191 3.941 4.120 0.019 0.000 0.247 122 V C 2.530 178.598 176.094 -0.044 0.000 1.051 122 V CA 1.679 63.946 62.300 -0.054 0.000 1.036 122 V CB -0.661 31.117 31.823 -0.075 0.000 0.654 122 V HN 0.575 nan 8.190 nan 0.000 0.451 123 E N 0.057 120.233 120.200 -0.040 0.000 2.110 123 E HA -0.254 4.108 4.350 0.019 0.000 0.193 123 E C 2.103 178.693 176.600 -0.016 0.000 0.988 123 E CA 1.120 57.502 56.400 -0.031 0.000 0.804 123 E CB -0.142 29.541 29.700 -0.028 0.000 0.745 123 E HN 0.493 nan 8.360 nan 0.000 0.458 124 K N 1.324 121.716 120.400 -0.013 0.000 2.458 124 K HA 0.033 4.365 4.320 0.019 0.000 0.194 124 K C 0.755 177.360 176.600 0.009 0.000 1.024 124 K CA -0.012 56.274 56.287 -0.002 0.000 1.108 124 K CB 0.212 32.709 32.500 -0.005 0.000 0.846 124 K HN 0.028 nan 8.250 nan 0.000 0.518 125 G N 1.403 110.208 108.800 0.009 0.000 2.529 125 G HA2 0.087 4.059 3.960 0.019 0.000 0.277 125 G HA3 0.087 4.059 3.960 0.019 0.000 0.277 125 G C 0.235 175.173 174.900 0.062 0.000 1.383 125 G CA -0.558 44.562 45.100 0.034 0.000 1.050 125 G HN 0.325 nan 8.290 nan 0.000 0.526 126 M N -1.167 118.501 119.600 0.112 0.000 2.444 126 M HA 0.591 5.083 4.480 0.019 0.000 0.319 126 M C -0.574 175.858 176.300 0.219 0.000 1.183 126 M CA -0.458 54.921 55.300 0.132 0.000 1.032 126 M CB 1.656 34.322 32.600 0.109 0.000 1.569 126 M HN 0.452 nan 8.290 nan 0.000 0.468 127 E N 0.772 121.078 120.200 0.177 0.000 2.292 127 E HA 0.192 4.554 4.350 0.019 0.000 0.258 127 E C 0.527 177.254 176.600 0.211 0.000 1.115 127 E CA -0.826 55.712 56.400 0.230 0.000 0.929 127 E CB 1.189 30.969 29.700 0.133 0.000 1.161 127 E HN 0.655 nan 8.360 nan 0.000 0.453 128 L N 1.465 122.824 121.223 0.227 0.000 1.990 128 L HA -0.240 4.111 4.340 0.019 0.000 0.213 128 L C 2.023 178.839 176.870 -0.090 0.000 1.072 128 L CA 2.013 56.831 54.840 -0.037 0.000 0.755 128 L CB -0.744 41.349 42.059 0.056 0.000 0.889 128 L HN 0.575 nan 8.230 nan 0.000 0.432 129 E N -0.300 119.900 120.200 0.000 0.000 2.160 129 E HA -0.195 4.167 4.350 0.019 0.000 0.195 129 E C 1.862 178.466 176.600 0.006 0.000 0.991 129 E CA 1.388 57.790 56.400 0.003 0.000 0.810 129 E CB -0.173 29.545 29.700 0.030 0.000 0.742 129 E HN 0.592 nan 8.360 nan 0.000 0.466 130 D N -0.599 119.813 120.400 0.019 0.000 2.162 130 D HA -0.115 4.537 4.640 0.019 0.000 0.203 130 D C 1.954 178.266 176.300 0.020 0.000 0.967 130 D CA 0.403 54.426 54.000 0.040 0.000 0.840 130 D CB -0.149 40.687 40.800 0.060 0.000 0.972 130 D HN 0.170 nan 8.370 nan 0.000 0.482 131 L N 1.361 122.528 121.223 -0.093 0.000 2.012 131 L HA -0.157 4.194 4.340 0.019 0.000 0.210 131 L C 2.289 179.094 176.870 -0.109 0.000 1.073 131 L CA 1.385 56.085 54.840 -0.233 0.000 0.748 131 L CB -0.576 41.102 42.059 -0.635 0.000 0.891 131 L HN -0.168 nan 8.230 nan 0.000 0.431 132 V N -0.115 119.734 119.914 -0.107 0.000 2.261 132 V HA -0.307 3.825 4.120 0.019 0.000 0.246 132 V C 2.732 178.865 176.094 0.064 0.000 1.047 132 V CA 2.162 64.461 62.300 -0.002 0.000 1.015 132 V CB -0.653 31.168 31.823 -0.002 0.000 0.642 132 V HN 0.455 nan 8.190 nan 0.000 0.446 133 R N -1.241 119.294 120.500 0.058 0.000 2.091 133 R HA -0.232 4.120 4.340 0.019 0.000 0.238 133 R C 2.325 178.673 176.300 0.081 0.000 1.136 133 R CA 2.240 58.378 56.100 0.063 0.000 0.959 133 R CB -0.576 29.763 30.300 0.066 0.000 0.856 133 R HN 0.664 nan 8.270 nan 0.000 0.437 134 Y N 1.161 121.467 120.300 0.011 0.000 2.145 134 Y HA -0.238 4.323 4.550 0.019 0.000 0.286 134 Y C 2.079 178.009 175.900 0.050 0.000 1.145 134 Y CA 1.433 59.556 58.100 0.038 0.000 1.148 134 Y CB -0.335 38.156 38.460 0.052 0.000 0.981 134 Y HN -0.232 nan 8.280 nan 0.000 0.507 135 V N 0.760 120.693 119.914 0.031 0.000 2.332 135 V HA -0.277 3.854 4.120 0.019 0.000 0.248 135 V C 2.382 178.426 176.094 -0.084 0.000 1.055 135 V CA 2.193 64.485 62.300 -0.013 0.000 1.038 135 V CB -0.642 31.302 31.823 0.203 0.000 0.651 135 V HN 0.377 nan 8.190 nan 0.000 0.450 136 E N 0.768 120.944 120.200 -0.040 0.000 2.118 136 E HA -0.183 4.179 4.350 0.019 0.000 0.195 136 E C 2.532 179.075 176.600 -0.095 0.000 0.992 136 E CA 1.755 58.117 56.400 -0.062 0.000 0.804 136 E CB -0.508 29.176 29.700 -0.027 0.000 0.741 136 E HN 0.772 nan 8.360 nan 0.000 0.458 137 S N 0.338 115.961 115.700 -0.128 0.000 2.447 137 S HA -0.044 4.437 4.470 0.019 0.000 0.233 137 S C 1.748 176.248 174.600 -0.166 0.000 1.006 137 S CA 0.698 58.821 58.200 -0.129 0.000 0.957 137 S CB -0.009 63.121 63.200 -0.116 0.000 0.773 137 S HN 0.121 nan 8.310 nan 0.000 0.507 138 K N 0.502 120.756 120.400 -0.244 0.000 2.243 138 K HA 0.254 4.586 4.320 0.019 0.000 0.201 138 K C 1.879 178.414 176.600 -0.107 0.000 1.051 138 K CA 0.837 57.006 56.287 -0.197 0.000 0.970 138 K CB -0.211 32.141 32.500 -0.247 0.000 0.755 138 K HN 0.438 nan 8.250 nan 0.000 0.465 139 I N 0.655 121.164 120.570 -0.103 0.000 2.202 139 I HA -0.250 3.931 4.170 0.019 0.000 0.242 139 I C 2.114 178.193 176.117 -0.063 0.000 1.091 139 I CA 1.050 62.301 61.300 -0.081 0.000 1.368 139 I CB -0.171 37.770 38.000 -0.098 0.000 1.058 139 I HN 0.027 nan 8.210 nan 0.000 0.410 140 S N 0.434 116.096 115.700 -0.063 0.000 2.370 140 S HA -0.244 4.238 4.470 0.019 0.000 0.226 140 S C 2.050 176.631 174.600 -0.031 0.000 1.033 140 S CA 1.420 59.594 58.200 -0.043 0.000 1.011 140 S CB -0.426 62.750 63.200 -0.040 0.000 0.852 140 S HN 0.364 nan 8.310 nan 0.000 0.457 141 R N 0.894 121.370 120.500 -0.039 0.000 2.096 141 R HA -0.141 4.211 4.340 0.019 0.000 0.240 141 R C 2.074 178.368 176.300 -0.009 0.000 1.139 141 R CA 1.950 58.037 56.100 -0.022 0.000 0.952 141 R CB -0.774 29.505 30.300 -0.035 0.000 0.854 141 R HN 0.314 nan 8.270 nan 0.000 0.436 142 T N 1.286 115.828 114.554 -0.020 0.000 2.759 142 T HA -0.105 4.257 4.350 0.019 0.000 0.269 142 T C 1.589 176.285 174.700 -0.007 0.000 1.042 142 T CA 1.484 63.576 62.100 -0.012 0.000 1.140 142 T CB -0.043 68.812 68.868 -0.022 0.000 0.864 142 T HN 0.245 nan 8.240 nan 0.000 0.455 143 L N 0.115 121.330 121.223 -0.013 0.000 2.529 143 L HA 0.228 4.580 4.340 0.019 0.000 0.223 143 L C 0.909 177.778 176.870 -0.001 0.000 1.113 143 L CA -0.129 54.704 54.840 -0.012 0.000 0.861 143 L CB -0.188 41.858 42.059 -0.021 0.000 1.012 143 L HN 0.080 nan 8.230 nan 0.000 0.461 144 D N 0.739 121.145 120.400 0.010 0.000 2.357 144 D HA 0.265 4.917 4.640 0.019 0.000 0.242 144 D C 0.012 176.342 176.300 0.050 0.000 1.153 144 D CA 0.308 54.325 54.000 0.028 0.000 0.918 144 D CB 1.119 41.940 40.800 0.035 0.000 1.181 144 D HN 0.108 nan 8.370 nan 0.000 0.435 145 S N 0.366 116.104 115.700 0.062 0.000 2.579 145 S HA 0.642 5.123 4.470 0.019 0.000 0.272 145 S C -0.325 174.355 174.600 0.133 0.000 1.141 145 S CA -0.884 57.355 58.200 0.065 0.000 0.843 145 S CB 0.994 64.171 63.200 -0.038 0.000 1.122 145 S HN 0.356 nan 8.310 nan 0.000 0.468 146 F N 1.241 121.188 119.950 -0.006 0.000 2.537 146 F HA 0.880 5.406 4.527 -0.002 0.000 0.232 146 F C 0.468 176.266 175.800 -0.004 0.000 1.007 146 F CA -1.365 56.633 58.000 -0.004 0.000 1.042 146 F CB -1.139 37.859 39.000 -0.003 0.000 2.119 146 F HN 0.747 nan 8.300 nan 0.000 0.625 147 L N 0.000 121.392 121.223 0.281 0.000 2.949 147 L HA 0.000 4.352 4.340 0.019 0.000 0.249 147 L CA 0.000 54.898 54.840 0.097 0.000 0.813 147 L CB 0.000 41.989 42.059 -0.116 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502