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 3ddi_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI GENLIHASDS EDSAVDEISI WFP 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.906 176.870 0.060 0.000 1.165 1 L CA 0.000 54.876 54.840 0.060 0.000 0.813 1 L CB 0.000 42.088 42.059 0.049 0.000 0.961 2 Q N 3.128 122.973 119.800 0.076 0.000 2.416 2 Q HA 0.733 5.072 4.340 -0.001 0.000 0.279 2 Q C -1.050 174.990 176.000 0.066 0.000 1.101 2 Q CA -1.081 54.759 55.803 0.062 0.000 0.830 2 Q CB 2.974 31.745 28.738 0.054 0.000 1.402 2 Q HN 0.456 nan 8.270 nan 0.000 0.445 3 R N 0.191 120.722 120.500 0.051 0.000 2.599 3 R HA 0.593 4.932 4.340 -0.001 0.000 0.295 3 R C -0.881 175.446 176.300 0.046 0.000 0.963 3 R CA -0.459 55.670 56.100 0.048 0.000 0.883 3 R CB 2.249 32.570 30.300 0.034 0.000 1.171 3 R HN 0.461 nan 8.270 nan 0.000 0.450 4 T N 1.991 116.573 114.554 0.047 0.000 2.916 4 T HA 0.395 4.744 4.350 -0.001 0.000 0.292 4 T C -1.471 173.286 174.700 0.095 0.000 1.055 4 T CA -0.703 61.429 62.100 0.053 0.000 1.009 4 T CB 1.268 70.132 68.868 -0.008 0.000 1.118 4 T HN 0.234 nan 8.240 nan 0.000 0.497 5 L N 4.830 126.134 121.223 0.134 0.000 2.287 5 L HA 0.724 5.063 4.340 -0.001 0.000 0.287 5 L C -1.269 175.708 176.870 0.178 0.000 1.022 5 L CA -0.502 54.443 54.840 0.174 0.000 0.814 5 L CB 1.050 43.258 42.059 0.248 0.000 1.217 5 L HN 0.469 nan 8.230 nan 0.000 0.420 6 V N 6.381 126.380 119.914 0.142 0.000 2.555 6 V HA 0.482 4.601 4.120 -0.001 0.000 0.302 6 V C 0.053 176.147 176.094 -0.000 0.000 1.038 6 V CA -0.638 61.743 62.300 0.135 0.000 0.887 6 V CB 2.153 34.128 31.823 0.254 0.000 0.991 6 V HN 0.615 nan 8.190 nan 0.000 0.434 7 L N 5.314 126.518 121.223 -0.032 0.000 2.313 7 L HA 0.563 4.902 4.340 -0.001 0.000 0.283 7 L C -0.673 176.180 176.870 -0.027 0.000 1.013 7 L CA -0.700 54.022 54.840 -0.197 0.000 0.816 7 L CB 1.751 43.544 42.059 -0.442 0.000 1.236 7 L HN 0.380 nan 8.230 nan 0.000 0.419 8 I N 3.345 123.922 120.570 0.012 0.000 2.337 8 I HA 0.243 4.412 4.170 -0.001 0.000 0.291 8 I C 0.442 176.641 176.117 0.135 0.000 1.046 8 I CA -0.233 61.111 61.300 0.074 0.000 1.324 8 I CB 0.767 38.807 38.000 0.067 0.000 1.409 8 I HN 0.602 nan 8.210 nan 0.000 0.494 9 K N 7.539 128.010 120.400 0.119 0.000 2.090 9 K HA 0.304 4.623 4.320 -0.001 0.000 0.250 9 K C -1.514 175.191 176.600 0.175 0.000 1.004 9 K CA -1.364 54.974 56.287 0.085 0.000 0.919 9 K CB 0.546 33.132 32.500 0.143 0.000 1.045 9 K HN 0.178 nan 8.250 nan 0.000 0.471 10 P HA -0.218 nan 4.420 nan 0.000 0.218 10 P C 0.431 177.872 177.300 0.234 0.000 1.148 10 P CA 1.360 64.478 63.100 0.029 0.000 0.822 10 P CB 0.071 31.573 31.700 -0.330 0.000 0.784 11 D N -0.325 120.270 120.400 0.325 0.000 2.178 11 D HA -0.119 4.520 4.640 -0.001 0.000 0.202 11 D C 1.770 178.189 176.300 0.199 0.000 0.974 11 D CA 1.358 55.554 54.000 0.327 0.000 0.841 11 D CB -1.079 39.940 40.800 0.366 0.000 0.953 11 D HN 0.109 nan 8.370 nan 0.000 0.478 12 A N 0.274 123.190 122.820 0.160 0.000 1.902 12 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 12 A C 2.082 179.632 177.584 -0.057 0.000 1.181 12 A CA 1.052 53.094 52.037 0.007 0.000 0.623 12 A CB -1.076 17.867 19.000 -0.095 0.000 0.818 12 A HN 0.202 nan 8.150 nan 0.000 0.443 13 F N -0.204 119.788 119.950 0.070 0.000 2.113 13 F HA -0.102 4.424 4.527 -0.001 0.000 0.297 13 F C 2.390 178.230 175.800 0.066 0.000 1.103 13 F CA 1.634 59.679 58.000 0.074 0.000 1.248 13 F CB -0.495 38.555 39.000 0.083 0.000 0.999 13 F HN 0.308 nan 8.300 nan 0.000 0.475 14 E N 0.798 121.150 120.200 0.253 0.000 2.118 14 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 14 E C 1.767 178.432 176.600 0.109 0.000 0.992 14 E CA 1.503 58.000 56.400 0.162 0.000 0.804 14 E CB -0.151 29.640 29.700 0.152 0.000 0.741 14 E HN 0.270 nan 8.360 nan 0.000 0.458 15 R N -0.626 119.928 120.500 0.090 0.000 2.362 15 R HA 0.243 4.582 4.340 -0.001 0.000 0.227 15 R C -0.179 176.138 176.300 0.029 0.000 0.905 15 R CA 0.628 56.760 56.100 0.053 0.000 1.067 15 R CB 0.376 30.704 30.300 0.047 0.000 1.078 15 R HN -0.028 nan 8.270 nan 0.000 0.516 16 S N 0.751 116.466 115.700 0.025 0.000 3.706 16 S HA -0.130 4.339 4.470 -0.001 0.000 0.363 16 S C 0.386 174.964 174.600 -0.037 0.000 0.999 16 S CA 0.408 58.605 58.200 -0.005 0.000 1.143 16 S CB -1.311 61.897 63.200 0.013 0.000 0.902 16 S HN 0.397 nan 8.310 nan 0.000 0.476 17 L N -0.605 120.578 121.223 -0.067 0.000 2.808 17 L HA 0.163 4.502 4.340 -0.001 0.000 0.246 17 L C 1.891 178.694 176.870 -0.112 0.000 1.153 17 L CA -0.085 54.716 54.840 -0.066 0.000 0.956 17 L CB 0.200 42.237 42.059 -0.037 0.000 1.270 17 L HN 0.336 nan 8.230 nan 0.000 0.528 18 V N 0.795 120.587 119.914 -0.203 0.000 2.233 18 V HA -0.351 3.769 4.120 -0.001 0.000 0.247 18 V C 2.770 178.795 176.094 -0.115 0.000 1.050 18 V CA 2.321 64.465 62.300 -0.260 0.000 1.010 18 V CB -0.765 30.793 31.823 -0.441 0.000 0.637 18 V HN 0.560 nan 8.190 nan 0.000 0.444 19 A N -0.101 122.672 122.820 -0.078 0.000 1.933 19 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 19 A C 2.191 179.764 177.584 -0.018 0.000 1.175 19 A CA 2.053 54.071 52.037 -0.031 0.000 0.628 19 A CB -0.563 18.424 19.000 -0.021 0.000 0.814 19 A HN 0.611 nan 8.150 nan 0.000 0.444 20 E N 0.393 120.576 120.200 -0.027 0.000 2.085 20 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 20 E C 1.627 178.219 176.600 -0.013 0.000 0.994 20 E CA 1.826 58.215 56.400 -0.017 0.000 0.801 20 E CB -0.407 29.281 29.700 -0.019 0.000 0.743 20 E HN 0.648 nan 8.360 nan 0.000 0.453 21 I N -0.296 120.263 120.570 -0.019 0.000 2.233 21 I HA -0.224 3.945 4.170 -0.001 0.000 0.243 21 I C 2.555 178.676 176.117 0.007 0.000 1.093 21 I CA 1.146 62.439 61.300 -0.011 0.000 1.380 21 I CB -0.257 37.734 38.000 -0.014 0.000 1.067 21 I HN 0.167 nan 8.210 nan 0.000 0.413 22 M N 0.309 119.926 119.600 0.028 0.000 2.159 22 M HA -0.136 4.343 4.480 -0.001 0.000 0.263 22 M C 2.340 178.676 176.300 0.061 0.000 1.063 22 M CA 1.965 57.315 55.300 0.083 0.000 1.110 22 M CB -0.838 31.824 32.600 0.103 0.000 1.374 22 M HN 0.400 nan 8.290 nan 0.000 0.411 23 G N 0.112 108.931 108.800 0.032 0.000 2.422 23 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.218 23 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.218 23 G C 1.630 176.539 174.900 0.014 0.000 1.146 23 G CA 0.534 45.648 45.100 0.025 0.000 0.769 23 G HN 0.387 nan 8.290 nan 0.000 0.547 24 R N -0.226 120.276 120.500 0.003 0.000 2.096 24 R HA 0.068 4.407 4.340 -0.001 0.000 0.235 24 R C 2.505 178.802 176.300 -0.005 0.000 1.127 24 R CA 1.079 57.176 56.100 -0.004 0.000 0.968 24 R CB -0.296 29.997 30.300 -0.011 0.000 0.861 24 R HN 0.402 nan 8.270 nan 0.000 0.440 25 I N 0.134 120.683 120.570 -0.035 0.000 2.333 25 I HA -0.187 3.982 4.170 -0.001 0.000 0.246 25 I C 2.476 178.607 176.117 0.022 0.000 1.106 25 I CA 1.001 62.254 61.300 -0.077 0.000 1.411 25 I CB -0.282 37.471 38.000 -0.411 0.000 1.082 25 I HN 0.231 nan 8.210 nan 0.000 0.420 26 E N 1.768 121.993 120.200 0.041 0.000 2.085 26 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 26 E C 2.018 178.636 176.600 0.029 0.000 0.994 26 E CA 1.370 57.815 56.400 0.075 0.000 0.801 26 E CB 0.110 29.860 29.700 0.082 0.000 0.743 26 E HN 0.380 nan 8.360 nan 0.000 0.453 27 K N 0.066 120.474 120.400 0.013 0.000 2.362 27 K HA -0.132 4.188 4.320 -0.001 0.000 0.200 27 K C 1.912 178.491 176.600 -0.036 0.000 1.046 27 K CA 0.867 57.149 56.287 -0.009 0.000 0.952 27 K CB 0.055 32.552 32.500 -0.005 0.000 0.753 27 K HN -0.115 nan 8.250 nan 0.000 0.466 28 K N 0.800 121.180 120.400 -0.034 0.000 2.426 28 K HA -0.039 4.280 4.320 -0.001 0.000 0.193 28 K C 0.053 176.470 176.600 -0.304 0.000 1.028 28 K CA 0.468 56.692 56.287 -0.105 0.000 1.047 28 K CB 0.147 32.666 32.500 0.031 0.000 0.821 28 K HN -0.002 nan 8.250 nan 0.000 0.513 29 N N -1.361 117.217 118.700 -0.203 0.000 2.937 29 N HA -0.175 4.564 4.740 -0.001 0.000 0.248 29 N C -1.337 174.005 175.510 -0.281 0.000 1.069 29 N CA 0.429 53.350 53.050 -0.215 0.000 0.822 29 N CB -1.895 36.455 38.487 -0.228 0.000 1.122 29 N HN 0.162 nan 8.380 nan 0.000 0.554 30 F N 0.988 120.927 119.950 -0.018 0.000 2.399 30 F HA 0.398 4.925 4.527 -0.000 0.000 0.342 30 F C 1.247 177.126 175.800 0.132 0.000 1.106 30 F CA -0.099 57.915 58.000 0.023 0.000 1.196 30 F CB 0.731 39.678 39.000 -0.087 0.000 1.163 30 F HN -0.295 nan 8.300 nan 0.000 0.547 31 K N 3.713 124.327 120.400 0.356 0.000 2.182 31 K HA 0.455 4.774 4.320 -0.001 0.000 0.262 31 K C -0.492 176.253 176.600 0.241 0.000 0.957 31 K CA -0.561 55.873 56.287 0.244 0.000 0.842 31 K CB 1.939 34.517 32.500 0.130 0.000 1.099 31 K HN 0.537 nan 8.250 nan 0.000 0.438 32 I N 2.376 123.015 120.570 0.115 0.000 2.533 32 I HA -0.064 4.105 4.170 -0.001 0.000 0.284 32 I C 1.350 177.418 176.117 -0.081 0.000 1.109 32 I CA -0.059 61.182 61.300 -0.098 0.000 1.412 32 I CB 0.663 38.583 38.000 -0.133 0.000 1.396 32 I HN 0.276 nan 8.210 nan 0.000 0.543 33 V N 4.107 123.934 119.914 -0.144 0.000 2.788 33 V HA 0.105 4.224 4.120 -0.001 0.000 0.241 33 V C 0.556 176.531 176.094 -0.198 0.000 1.083 33 V CA 0.909 63.132 62.300 -0.129 0.000 1.103 33 V CB 0.557 32.313 31.823 -0.111 0.000 0.800 33 V HN 0.766 nan 8.190 nan 0.000 0.476 34 S N -0.057 115.445 115.700 -0.330 0.000 2.564 34 S HA 0.782 5.251 4.470 -0.001 0.000 0.274 34 S C -0.815 173.591 174.600 -0.322 0.000 1.124 34 S CA -0.366 57.581 58.200 -0.422 0.000 0.869 34 S CB 2.677 65.321 63.200 -0.927 0.000 1.105 34 S HN 0.271 nan 8.310 nan 0.000 0.472 35 M N 2.335 121.916 119.600 -0.031 0.000 2.365 35 M HA 0.513 4.993 4.480 -0.001 0.000 0.287 35 M C -2.238 174.262 176.300 0.333 0.000 1.154 35 M CA -0.339 55.064 55.300 0.173 0.000 0.941 35 M CB 1.669 34.297 32.600 0.047 0.000 1.704 35 M HN 0.457 nan 8.290 nan 0.000 0.479 36 K N 3.972 124.604 120.400 0.387 0.000 2.507 36 K HA 0.406 4.725 4.320 -0.001 0.000 0.251 36 K C -2.134 174.512 176.600 0.078 0.000 0.943 36 K CA -0.362 56.002 56.287 0.130 0.000 0.794 36 K CB 1.898 34.377 32.500 -0.034 0.000 1.188 36 K HN 0.733 nan 8.250 nan 0.000 0.428 37 F N 3.567 123.418 119.950 -0.164 0.000 2.404 37 F HA 0.455 4.981 4.527 -0.002 0.000 0.339 37 F C -1.217 174.413 175.800 -0.282 0.000 1.105 37 F CA -0.374 57.579 58.000 -0.078 0.000 1.087 37 F CB 0.683 39.669 39.000 -0.023 0.000 1.143 37 F HN 0.398 nan 8.300 nan 0.000 0.491 38 W N 5.489 126.202 121.300 -0.978 0.000 2.499 38 W HA 0.326 4.985 4.660 -0.002 0.000 0.320 38 W C 0.995 176.871 176.519 -1.072 0.000 1.010 38 W CA -0.551 56.362 57.345 -0.719 0.000 1.267 38 W CB 1.435 30.687 29.460 -0.347 0.000 1.316 38 W HN 0.636 nan 8.180 nan 0.000 0.431 39 S N 1.611 116.992 115.700 -0.532 0.000 2.370 39 S HA -0.077 4.393 4.470 -0.001 0.000 0.226 39 S C 0.490 174.957 174.600 -0.222 0.000 1.033 39 S CA 0.986 59.013 58.200 -0.290 0.000 1.011 39 S CB 0.024 63.228 63.200 0.007 0.000 0.852 39 S HN 0.481 nan 8.310 nan 0.000 0.457 40 K N 0.569 120.901 120.400 -0.114 0.000 2.588 40 K HA 0.598 4.917 4.320 -0.001 0.000 0.250 40 K C -1.299 175.291 176.600 -0.017 0.000 0.972 40 K CA -0.228 56.002 56.287 -0.095 0.000 0.821 40 K CB 2.181 34.637 32.500 -0.072 0.000 1.249 40 K HN 0.304 nan 8.250 nan 0.000 0.442 41 A N 3.907 126.672 122.820 -0.092 0.000 2.425 41 A HA 0.393 4.712 4.320 -0.001 0.000 0.249 41 A C -2.294 175.188 177.584 -0.170 0.000 1.084 41 A CA -1.000 50.927 52.037 -0.183 0.000 0.781 41 A CB -0.379 18.403 19.000 -0.363 0.000 1.019 41 A HN 0.331 nan 8.150 nan 0.000 0.490 42 P HA 0.103 nan 4.420 nan 0.000 0.267 42 P C 0.809 177.997 177.300 -0.187 0.000 1.205 42 P CA -0.193 62.820 63.100 -0.145 0.000 0.765 42 P CB 0.501 32.121 31.700 -0.133 0.000 0.828 43 R N 3.934 124.357 120.500 -0.129 0.000 2.139 43 R HA -0.238 4.101 4.340 -0.001 0.000 0.243 43 R C 1.812 178.040 176.300 -0.120 0.000 1.145 43 R CA 1.545 57.573 56.100 -0.119 0.000 0.976 43 R CB -0.352 29.899 30.300 -0.082 0.000 0.866 43 R HN 0.495 nan 8.270 nan 0.000 0.449 44 N N 0.492 119.121 118.700 -0.118 0.000 2.244 44 N HA -0.173 4.566 4.740 -0.001 0.000 0.183 44 N C 1.740 177.147 175.510 -0.172 0.000 1.016 44 N CA 0.860 53.847 53.050 -0.104 0.000 0.866 44 N CB 0.043 38.477 38.487 -0.087 0.000 0.980 44 N HN 0.200 nan 8.380 nan 0.000 0.430 45 L N 1.358 122.401 121.223 -0.301 0.000 2.056 45 L HA -0.061 4.278 4.340 -0.001 0.000 0.207 45 L C 2.223 178.826 176.870 -0.445 0.000 1.078 45 L CA 0.908 55.438 54.840 -0.517 0.000 0.749 45 L CB -0.492 41.044 42.059 -0.872 0.000 0.901 45 L HN 0.124 nan 8.230 nan 0.000 0.433 46 I N -0.317 120.068 120.570 -0.308 0.000 2.163 46 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 46 I C 2.420 178.569 176.117 0.053 0.000 1.085 46 I CA 1.447 62.685 61.300 -0.103 0.000 1.347 46 I CB -1.264 36.696 38.000 -0.066 0.000 1.044 46 I HN 0.417 nan 8.210 nan 0.000 0.408 47 E N 0.078 120.303 120.200 0.042 0.000 2.150 47 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 47 E C 2.171 178.903 176.600 0.221 0.000 0.985 47 E CA 0.745 57.284 56.400 0.232 0.000 0.814 47 E CB -0.008 29.827 29.700 0.226 0.000 0.752 47 E HN 0.486 nan 8.360 nan 0.000 0.466 48 Q N -0.116 119.712 119.800 0.046 0.000 2.049 48 Q HA -0.166 4.173 4.340 -0.001 0.000 0.198 48 Q C 2.029 178.032 176.000 0.006 0.000 0.971 48 Q CA 1.465 57.268 55.803 -0.000 0.000 0.833 48 Q CB -0.624 28.054 28.738 -0.101 0.000 0.896 48 Q HN 0.454 nan 8.270 nan 0.000 0.434 49 H N -0.548 118.431 119.070 -0.152 0.000 2.352 49 H HA -0.146 4.409 4.556 -0.002 0.000 0.299 49 H C 0.495 175.719 175.328 -0.174 0.000 1.097 49 H CA 1.654 57.575 56.048 -0.212 0.000 1.311 49 H CB -0.071 29.506 29.762 -0.307 0.000 1.377 49 H HN 0.251 nan 8.280 nan 0.000 0.504 50 Y N 0.783 121.200 120.300 0.195 0.000 2.683 50 Y HA 0.095 4.644 4.550 -0.001 0.000 0.297 50 Y C 1.722 177.852 175.900 0.384 0.000 1.147 50 Y CA -0.409 57.866 58.100 0.292 0.000 1.274 50 Y CB 0.277 38.932 38.460 0.324 0.000 1.143 50 Y HN 0.324 nan 8.280 nan 0.000 0.527 51 K N 0.009 120.593 120.400 0.306 0.000 2.160 51 K HA -0.243 4.076 4.320 -0.001 0.000 0.206 51 K C 0.880 177.521 176.600 0.068 0.000 1.047 51 K CA 2.059 58.434 56.287 0.148 0.000 0.930 51 K CB -0.227 32.309 32.500 0.060 0.000 0.720 51 K HN 0.418 nan 8.250 nan 0.000 0.450 52 E N 0.383 120.663 120.200 0.134 0.000 2.338 52 E HA -0.113 4.236 4.350 -0.001 0.000 0.197 52 E C 1.116 177.629 176.600 -0.146 0.000 1.007 52 E CA 0.730 57.118 56.400 -0.019 0.000 0.849 52 E CB -0.037 29.637 29.700 -0.043 0.000 0.774 52 E HN 0.556 nan 8.360 nan 0.000 0.506 53 H N -0.767 118.332 119.070 0.048 0.000 2.594 53 H HA 0.141 4.696 4.556 -0.002 0.000 0.279 53 H C 1.867 176.991 175.328 -0.340 0.000 1.042 53 H CA 0.562 56.611 56.048 0.002 0.000 1.177 53 H CB 0.617 30.543 29.762 0.273 0.000 1.524 53 H HN 0.146 nan 8.280 nan 0.000 0.537 54 S N 0.844 116.204 115.700 -0.566 0.000 2.419 54 S HA -0.144 4.325 4.470 -0.001 0.000 0.235 54 S C 1.447 175.600 174.600 -0.745 0.000 1.019 54 S CA 1.074 58.495 58.200 -1.298 0.000 0.982 54 S CB 0.067 62.778 63.200 -0.815 0.000 0.789 54 S HN 0.299 nan 8.310 nan 0.000 0.490 55 E N 0.803 120.765 120.200 -0.397 0.000 2.474 55 E HA 0.210 4.559 4.350 -0.001 0.000 0.195 55 E C 0.090 176.562 176.600 -0.215 0.000 1.039 55 E CA 0.070 56.321 56.400 -0.248 0.000 0.881 55 E CB -0.141 29.453 29.700 -0.176 0.000 0.970 55 E HN 0.574 nan 8.360 nan 0.000 0.486 56 Q N 0.691 120.317 119.800 -0.290 0.000 2.373 56 Q HA 0.061 4.400 4.340 -0.001 0.000 0.255 56 Q C 1.386 177.190 176.000 -0.327 0.000 0.980 56 Q CA 0.110 55.667 55.803 -0.410 0.000 0.882 56 Q CB 1.118 29.284 28.738 -0.954 0.000 1.249 56 Q HN 0.134 nan 8.270 nan 0.000 0.438 57 S N 1.300 116.868 115.700 -0.219 0.000 2.447 57 S HA -0.174 4.295 4.470 -0.001 0.000 0.233 57 S C 1.370 175.971 174.600 0.001 0.000 1.006 57 S CA 1.269 59.432 58.200 -0.062 0.000 0.957 57 S CB -0.357 62.849 63.200 0.009 0.000 0.773 57 S HN 0.665 nan 8.310 nan 0.000 0.507 58 Y N -1.091 119.264 120.300 0.091 0.000 2.466 58 Y HA 0.423 4.972 4.550 -0.001 0.000 0.272 58 Y C 1.596 177.547 175.900 0.084 0.000 1.169 58 Y CA -1.273 56.862 58.100 0.059 0.000 1.285 58 Y CB -1.010 37.462 38.460 0.021 0.000 1.078 58 Y HN 0.220 nan 8.280 nan 0.000 0.523 59 F N 1.995 121.859 119.950 -0.142 0.000 2.091 59 F HA -0.291 4.235 4.527 -0.002 0.000 0.299 59 F C 2.404 178.227 175.800 0.039 0.000 1.103 59 F CA 2.238 60.213 58.000 -0.043 0.000 1.228 59 F CB -0.267 38.680 39.000 -0.089 0.000 0.984 59 F HN 0.231 nan 8.300 nan 0.000 0.477 60 N N 0.015 118.727 118.700 0.019 0.000 2.216 60 N HA -0.182 4.558 4.740 -0.001 0.000 0.183 60 N C 1.318 176.789 175.510 -0.064 0.000 1.017 60 N CA 1.463 54.462 53.050 -0.085 0.000 0.861 60 N CB -0.215 38.285 38.487 0.022 0.000 0.986 60 N HN 0.294 nan 8.380 nan 0.000 0.428 61 D N 1.109 121.516 120.400 0.013 0.000 2.144 61 D HA -0.144 4.495 4.640 -0.001 0.000 0.199 61 D C 1.973 178.297 176.300 0.039 0.000 0.984 61 D CA 0.410 54.430 54.000 0.032 0.000 0.834 61 D CB -0.309 40.522 40.800 0.052 0.000 0.955 61 D HN 0.232 nan 8.370 nan 0.000 0.465 62 L N 0.499 121.735 121.223 0.022 0.000 2.017 62 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 62 L C 2.159 179.013 176.870 -0.027 0.000 1.073 62 L CA 1.696 56.535 54.840 -0.002 0.000 0.745 62 L CB -0.688 41.325 42.059 -0.078 0.000 0.894 62 L HN 0.054 nan 8.230 nan 0.000 0.432 63 C N -0.088 119.099 119.300 -0.188 0.000 2.446 63 C HA -0.116 4.343 4.460 -0.001 0.000 0.277 63 C C 2.352 177.287 174.990 -0.091 0.000 1.275 63 C CA 0.645 59.551 59.018 -0.187 0.000 1.727 63 C CB -1.161 26.356 27.740 -0.372 0.000 2.010 63 C HN 0.593 nan 8.230 nan 0.000 0.486 64 D N 0.278 120.645 120.400 -0.055 0.000 2.116 64 D HA -0.172 4.467 4.640 -0.001 0.000 0.193 64 D C 1.728 178.049 176.300 0.035 0.000 0.998 64 D CA 1.306 55.300 54.000 -0.009 0.000 0.836 64 D CB -0.604 40.206 40.800 0.017 0.000 0.951 64 D HN 0.597 nan 8.370 nan 0.000 0.449 65 F N 0.623 120.541 119.950 -0.054 0.000 2.134 65 F HA -0.172 4.354 4.527 -0.002 0.000 0.299 65 F C 2.104 177.888 175.800 -0.027 0.000 1.097 65 F CA 1.052 59.031 58.000 -0.035 0.000 1.264 65 F CB -0.012 38.965 39.000 -0.037 0.000 1.001 65 F HN -0.181 nan 8.300 nan 0.000 0.479 66 M N 0.745 120.160 119.600 -0.309 0.000 2.476 66 M HA -0.016 4.463 4.480 -0.001 0.000 0.262 66 M C 1.872 177.992 176.300 -0.301 0.000 1.079 66 M CA 1.058 56.122 55.300 -0.392 0.000 1.104 66 M CB -1.008 31.532 32.600 -0.101 0.000 1.409 66 M HN 0.312 nan 8.290 nan 0.000 0.467 67 V N -2.526 117.260 119.914 -0.212 0.000 3.542 67 V HA 0.143 4.263 4.120 -0.001 0.000 0.296 67 V C 1.804 177.808 176.094 -0.150 0.000 1.364 67 V CA 0.775 62.974 62.300 -0.168 0.000 1.118 67 V CB -0.837 30.916 31.823 -0.118 0.000 0.972 67 V HN 0.410 nan 8.190 nan 0.000 0.430 68 S N -0.078 115.518 115.700 -0.173 0.000 2.522 68 S HA 0.492 4.961 4.470 -0.001 0.000 0.227 68 S C 0.952 175.491 174.600 -0.102 0.000 0.986 68 S CA 0.675 58.817 58.200 -0.096 0.000 0.929 68 S CB -0.096 63.091 63.200 -0.021 0.000 0.769 68 S HN 1.286 nan 8.310 nan 0.000 0.529 69 G N 0.239 108.935 108.800 -0.173 0.000 2.554 69 G HA2 0.556 4.515 3.960 -0.001 0.000 0.306 69 G HA3 0.556 4.515 3.960 -0.001 0.000 0.306 69 G C -3.599 171.118 174.900 -0.304 0.000 1.320 69 G CA -1.172 43.823 45.100 -0.175 0.000 0.800 69 G HN 0.093 nan 8.290 nan 0.000 0.481 70 P HA 0.587 nan 4.420 nan 0.000 0.274 70 P C -0.561 176.289 177.300 -0.750 0.000 1.246 70 P CA -0.293 62.330 63.100 -0.795 0.000 0.795 70 P CB 1.030 32.000 31.700 -1.217 0.000 1.006 71 I N 0.722 120.958 120.570 -0.558 0.000 2.686 71 I HA 0.392 4.561 4.170 -0.001 0.000 0.295 71 I C -0.461 175.669 176.117 0.022 0.000 1.114 71 I CA -0.794 60.404 61.300 -0.170 0.000 1.038 71 I CB 1.991 39.832 38.000 -0.265 0.000 1.238 71 I HN 0.097 nan 8.210 nan 0.000 0.420 72 I N 4.211 124.935 120.570 0.257 0.000 2.378 72 I HA 0.282 4.451 4.170 -0.001 0.000 0.291 72 I C -0.058 176.107 176.117 0.079 0.000 0.992 72 I CA -0.342 61.126 61.300 0.281 0.000 1.154 72 I CB 1.866 40.088 38.000 0.370 0.000 1.315 72 I HN 0.528 nan 8.210 nan 0.000 0.448 73 S N 7.182 122.949 115.700 0.111 0.000 2.489 73 S HA 0.818 5.287 4.470 -0.001 0.000 0.291 73 S C -0.622 174.135 174.600 0.263 0.000 1.151 73 S CA -0.666 57.511 58.200 -0.039 0.000 1.082 73 S CB 1.478 64.517 63.200 -0.269 0.000 1.019 73 S HN 0.464 nan 8.310 nan 0.000 0.492 74 I N 1.936 122.588 120.570 0.136 0.000 2.569 74 I HA 0.357 4.526 4.170 -0.001 0.000 0.290 74 I C -1.129 174.905 176.117 -0.138 0.000 1.088 74 I CA -1.154 60.108 61.300 -0.063 0.000 1.047 74 I CB 2.388 40.183 38.000 -0.342 0.000 1.237 74 I HN 0.387 nan 8.210 nan 0.000 0.421 75 V N 6.191 125.913 119.914 -0.320 0.000 2.350 75 V HA 0.338 4.457 4.120 -0.001 0.000 0.276 75 V C -0.740 175.197 176.094 -0.261 0.000 1.028 75 V CA -0.382 61.770 62.300 -0.245 0.000 0.860 75 V CB 0.733 32.347 31.823 -0.347 0.000 0.990 75 V HN 0.435 nan 8.190 nan 0.000 0.453 76 Y N 2.923 123.191 120.300 -0.053 0.000 2.387 76 Y HA 0.556 5.105 4.550 -0.002 0.000 0.330 76 Y C 0.415 176.308 175.900 -0.012 0.000 1.133 76 Y CA -0.416 57.662 58.100 -0.035 0.000 1.152 76 Y CB 1.737 40.135 38.460 -0.103 0.000 1.215 76 Y HN 0.591 nan 8.280 nan 0.000 0.466 77 E N 1.318 121.667 120.200 0.250 0.000 2.266 77 E HA 0.722 5.071 4.350 -0.001 0.000 0.268 77 E C -0.893 175.896 176.600 0.316 0.000 0.879 77 E CA -0.701 55.816 56.400 0.195 0.000 0.762 77 E CB 1.915 31.684 29.700 0.116 0.000 1.199 77 E HN 0.870 nan 8.360 nan 0.000 0.422 78 G N 1.079 110.049 108.800 0.284 0.000 2.325 78 G HA2 0.163 4.122 3.960 -0.001 0.000 0.297 78 G HA3 0.163 4.122 3.960 -0.001 0.000 0.297 78 G C -0.764 174.279 174.900 0.238 0.000 1.448 78 G CA -0.378 44.910 45.100 0.312 0.000 0.838 78 G HN 0.516 nan 8.290 nan 0.000 0.579 79 T N -0.524 114.121 114.554 0.152 0.000 2.867 79 T HA 0.358 4.707 4.350 -0.001 0.000 0.297 79 T C 0.353 175.146 174.700 0.155 0.000 0.989 79 T CA 0.849 63.015 62.100 0.111 0.000 1.159 79 T CB 0.794 69.695 68.868 0.053 0.000 0.928 79 T HN 0.860 nan 8.240 nan 0.000 0.538 80 D N 1.318 121.786 120.400 0.114 0.000 2.751 80 D HA -0.249 4.390 4.640 -0.001 0.000 0.233 80 D C 1.238 177.611 176.300 0.121 0.000 1.149 80 D CA 0.912 54.971 54.000 0.099 0.000 0.682 80 D CB -1.234 39.615 40.800 0.082 0.000 1.068 80 D HN 0.885 nan 8.370 nan 0.000 0.429 81 A N -0.263 122.637 122.820 0.132 0.000 1.978 81 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 81 A C 2.381 179.867 177.584 -0.164 0.000 1.170 81 A CA 1.288 53.311 52.037 -0.024 0.000 0.636 81 A CB -0.240 18.728 19.000 -0.054 0.000 0.810 81 A HN 0.479 nan 8.150 nan 0.000 0.448 82 I N 0.384 120.918 120.570 -0.059 0.000 2.113 82 I HA -0.258 3.911 4.170 -0.001 0.000 0.238 82 I C 2.969 179.049 176.117 -0.062 0.000 1.070 82 I CA 1.739 63.003 61.300 -0.060 0.000 1.332 82 I CB -0.417 37.575 38.000 -0.012 0.000 1.044 82 I HN 0.508 nan 8.210 nan 0.000 0.402 83 S N 0.840 116.527 115.700 -0.022 0.000 2.383 83 S HA -0.162 4.308 4.470 -0.001 0.000 0.227 83 S C 1.960 176.551 174.600 -0.015 0.000 1.026 83 S CA 0.875 59.067 58.200 -0.012 0.000 0.981 83 S CB -0.382 62.824 63.200 0.010 0.000 0.818 83 S HN 0.364 nan 8.310 nan 0.000 0.472 84 K N 0.919 121.321 120.400 0.003 0.000 2.057 84 K HA 0.151 4.470 4.320 -0.001 0.000 0.206 84 K C 2.069 178.644 176.600 -0.042 0.000 1.050 84 K CA 1.561 57.876 56.287 0.048 0.000 0.935 84 K CB -0.375 32.271 32.500 0.243 0.000 0.715 84 K HN 0.422 nan 8.250 nan 0.000 0.439 85 I N 0.813 121.260 120.570 -0.205 0.000 2.439 85 I HA -0.206 3.963 4.170 -0.001 0.000 0.251 85 I C 2.296 178.325 176.117 -0.146 0.000 1.139 85 I CA 0.697 61.838 61.300 -0.265 0.000 1.438 85 I CB -0.148 37.578 38.000 -0.457 0.000 1.085 85 I HN 0.113 nan 8.210 nan 0.000 0.427 86 R N 1.033 121.467 120.500 -0.110 0.000 2.091 86 R HA -0.121 4.218 4.340 -0.001 0.000 0.238 86 R C 2.304 178.575 176.300 -0.048 0.000 1.136 86 R CA 1.319 57.374 56.100 -0.075 0.000 0.959 86 R CB -0.566 29.700 30.300 -0.055 0.000 0.856 86 R HN 0.429 nan 8.270 nan 0.000 0.437 87 R N 0.298 120.778 120.500 -0.033 0.000 2.092 87 R HA 0.019 4.358 4.340 -0.001 0.000 0.231 87 R C 2.456 178.747 176.300 -0.016 0.000 1.119 87 R CA 0.823 56.914 56.100 -0.015 0.000 0.970 87 R CB -0.285 30.016 30.300 0.001 0.000 0.864 87 R HN 0.177 nan 8.270 nan 0.000 0.440 88 L N 0.676 121.885 121.223 -0.023 0.000 2.093 88 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 88 L C 2.818 179.670 176.870 -0.031 0.000 1.085 88 L CA 1.289 56.115 54.840 -0.022 0.000 0.755 88 L CB -0.503 41.538 42.059 -0.029 0.000 0.904 88 L HN 0.314 nan 8.230 nan 0.000 0.435 89 Q N 0.458 120.231 119.800 -0.045 0.000 2.030 89 Q HA -0.065 4.274 4.340 -0.001 0.000 0.204 89 Q C 0.805 176.792 176.000 -0.023 0.000 0.986 89 Q CA 1.220 57.000 55.803 -0.038 0.000 0.843 89 Q CB 0.062 28.769 28.738 -0.052 0.000 0.904 89 Q HN 0.464 nan 8.270 nan 0.000 0.420 90 G N 0.941 109.729 108.800 -0.020 0.000 2.690 90 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.686 90 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.686 90 G C -0.933 173.960 174.900 -0.011 0.000 1.277 90 G CA -0.203 44.889 45.100 -0.013 0.000 0.799 90 G HN 0.535 nan 8.290 nan 0.000 0.613 91 N N -0.264 118.431 118.700 -0.008 0.000 2.416 91 N HA 0.115 4.854 4.740 -0.001 0.000 0.246 91 N C 1.950 177.455 175.510 -0.008 0.000 1.260 91 N CA 0.702 53.748 53.050 -0.005 0.000 0.897 91 N CB 0.463 38.947 38.487 -0.004 0.000 1.110 91 N HN 0.622 nan 8.380 nan 0.000 0.439 92 T N 0.796 115.347 114.554 -0.006 0.000 2.759 92 T HA -0.153 4.196 4.350 -0.001 0.000 0.269 92 T C 0.944 175.624 174.700 -0.034 0.000 1.042 92 T CA 0.812 62.901 62.100 -0.018 0.000 1.140 92 T CB -0.238 68.619 68.868 -0.018 0.000 0.864 92 T HN 0.501 nan 8.240 nan 0.000 0.455 93 N N 2.062 120.747 118.700 -0.026 0.000 2.430 93 N HA 0.115 4.854 4.740 -0.001 0.000 0.265 93 N C -2.261 173.233 175.510 -0.026 0.000 1.100 93 N CA -2.039 50.993 53.050 -0.030 0.000 0.961 93 N CB 1.762 40.237 38.487 -0.020 0.000 1.075 93 N HN -0.034 nan 8.380 nan 0.000 0.478 94 P HA -0.050 nan 4.420 nan 0.000 0.223 94 P C 1.147 178.435 177.300 -0.020 0.000 1.144 94 P CA 0.909 63.993 63.100 -0.028 0.000 0.783 94 P CB 0.331 32.010 31.700 -0.035 0.000 0.771 95 L N -2.240 118.972 121.223 -0.019 0.000 2.492 95 L HA 0.089 4.428 4.340 -0.001 0.000 0.223 95 L C 1.941 178.805 176.870 -0.010 0.000 1.132 95 L CA 0.816 55.648 54.840 -0.013 0.000 0.850 95 L CB -0.353 41.699 42.059 -0.012 0.000 0.966 95 L HN -0.009 nan 8.230 nan 0.000 0.454 96 A N -1.277 121.536 122.820 -0.011 0.000 2.242 96 A HA 0.134 4.453 4.320 -0.001 0.000 0.205 96 A C 1.078 178.657 177.584 -0.007 0.000 1.353 96 A CA 0.115 52.147 52.037 -0.007 0.000 1.005 96 A CB 0.150 19.147 19.000 -0.005 0.000 1.127 96 A HN 0.265 nan 8.150 nan 0.000 0.498 97 S N 1.067 116.761 115.700 -0.010 0.000 2.525 97 S HA 0.518 4.987 4.470 -0.001 0.000 0.285 97 S C 0.323 174.918 174.600 -0.008 0.000 1.283 97 S CA 0.019 58.213 58.200 -0.009 0.000 1.072 97 S CB 0.754 63.947 63.200 -0.012 0.000 0.867 97 S HN 1.125 nan 8.310 nan 0.000 0.492 98 A N 4.613 127.429 122.820 -0.007 0.000 2.363 98 A HA 0.628 4.947 4.320 -0.001 0.000 0.270 98 A C -2.355 175.225 177.584 -0.006 0.000 1.121 98 A CA -2.015 50.018 52.037 -0.006 0.000 0.800 98 A CB -0.356 18.641 19.000 -0.004 0.000 1.052 98 A HN 0.667 nan 8.150 nan 0.000 0.493 99 P HA 0.255 nan 4.420 nan 0.000 0.265 99 P C 1.111 178.408 177.300 -0.005 0.000 1.187 99 P CA 1.865 64.962 63.100 -0.005 0.000 0.766 99 P CB 0.720 32.417 31.700 -0.005 0.000 0.820 100 G N 1.140 109.937 108.800 -0.005 0.000 2.254 100 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.225 100 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.225 100 G C 0.392 175.289 174.900 -0.005 0.000 1.003 100 G CA 0.270 45.368 45.100 -0.004 0.000 0.622 100 G HN 0.825 nan 8.290 nan 0.000 0.507 101 T N -0.752 113.798 114.554 -0.006 0.000 2.874 101 T HA 0.717 5.066 4.350 -0.001 0.000 0.281 101 T C 1.745 176.439 174.700 -0.009 0.000 0.994 101 T CA -0.081 62.014 62.100 -0.008 0.000 1.015 101 T CB 1.592 70.454 68.868 -0.009 0.000 1.028 101 T HN 0.235 nan 8.240 nan 0.000 0.523 102 I N 0.509 121.072 120.570 -0.012 0.000 2.142 102 I HA -0.146 4.023 4.170 -0.001 0.000 0.240 102 I C 3.116 179.229 176.117 -0.007 0.000 1.078 102 I CA 1.389 62.683 61.300 -0.010 0.000 1.343 102 I CB -0.328 37.665 38.000 -0.012 0.000 1.046 102 I HN 0.665 nan 8.210 nan 0.000 0.405 103 R N 0.549 121.045 120.500 -0.007 0.000 2.092 103 R HA -0.085 4.254 4.340 -0.001 0.000 0.231 103 R C 2.412 178.706 176.300 -0.009 0.000 1.119 103 R CA 1.339 57.434 56.100 -0.007 0.000 0.970 103 R CB -0.700 29.595 30.300 -0.008 0.000 0.864 103 R HN 0.468 nan 8.270 nan 0.000 0.440 104 G N 0.879 109.674 108.800 -0.009 0.000 2.422 104 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 104 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 104 G C 0.817 175.712 174.900 -0.008 0.000 1.146 104 G CA 0.981 46.076 45.100 -0.009 0.000 0.769 104 G HN 0.215 nan 8.290 nan 0.000 0.547 105 D N -0.252 120.144 120.400 -0.007 0.000 2.249 105 D HA 0.096 4.735 4.640 -0.001 0.000 0.205 105 D C 2.349 178.646 176.300 -0.006 0.000 0.962 105 D CA 0.523 54.519 54.000 -0.006 0.000 0.860 105 D CB 0.307 41.104 40.800 -0.006 0.000 0.955 105 D HN 0.368 nan 8.370 nan 0.000 0.505 106 L N -0.765 120.454 121.223 -0.006 0.000 2.766 106 L HA 0.376 4.715 4.340 -0.001 0.000 0.241 106 L C 0.720 177.587 176.870 -0.004 0.000 1.080 106 L CA -0.120 54.718 54.840 -0.004 0.000 0.909 106 L CB 0.515 42.572 42.059 -0.002 0.000 1.277 106 L HN -0.191 nan 8.230 nan 0.000 0.510 107 A N 0.193 123.008 122.820 -0.008 0.000 2.312 107 A HA 0.537 4.856 4.320 -0.001 0.000 0.328 107 A C 0.040 177.610 177.584 -0.023 0.000 1.158 107 A CA -0.140 51.888 52.037 -0.014 0.000 0.821 107 A CB 0.795 19.787 19.000 -0.014 0.000 1.170 107 A HN 0.147 nan 8.150 nan 0.000 0.490 108 N N -0.107 118.574 118.700 -0.033 0.000 2.232 108 N HA 0.167 4.906 4.740 -0.001 0.000 0.240 108 N C -1.366 174.113 175.510 -0.052 0.000 1.307 108 N CA 0.000 53.029 53.050 -0.035 0.000 0.859 108 N CB 0.481 38.952 38.487 -0.027 0.000 1.260 108 N HN 0.767 nan 8.380 nan 0.000 0.501 109 D N -0.971 119.387 120.400 -0.071 0.000 2.732 109 D HA 0.264 4.903 4.640 -0.001 0.000 0.229 109 D C 0.562 176.794 176.300 -0.113 0.000 1.152 109 D CA -0.601 53.339 54.000 -0.100 0.000 0.854 109 D CB 1.596 42.314 40.800 -0.138 0.000 1.590 109 D HN -0.034 nan 8.370 nan 0.000 0.468 110 I N 1.844 122.340 120.570 -0.123 0.000 2.546 110 I HA 0.154 4.324 4.170 -0.001 0.000 0.255 110 I C 1.501 177.502 176.117 -0.193 0.000 1.163 110 I CA 1.329 62.547 61.300 -0.137 0.000 1.457 110 I CB 0.153 38.074 38.000 -0.132 0.000 1.092 110 I HN 0.532 nan 8.210 nan 0.000 0.434 111 G N -0.407 108.248 108.800 -0.241 0.000 2.570 111 G HA2 0.004 3.963 3.960 -0.001 0.000 0.209 111 G HA3 0.004 3.963 3.960 -0.001 0.000 0.209 111 G C 0.471 175.121 174.900 -0.417 0.000 1.168 111 G CA -0.240 44.667 45.100 -0.321 0.000 0.831 111 G HN 0.379 nan 8.290 nan 0.000 0.564 112 E N 1.753 121.652 120.200 -0.503 0.000 1.814 112 E HA 0.141 4.490 4.350 -0.001 0.000 0.264 112 E C -0.289 176.215 176.600 -0.159 0.000 1.179 112 E CA -0.240 55.842 56.400 -0.530 0.000 0.972 112 E CB 0.204 29.596 29.700 -0.513 0.000 1.077 112 E HN 0.558 nan 8.360 nan 0.000 0.417 113 N N 3.425 122.103 118.700 -0.037 0.000 2.299 113 N HA 0.111 4.850 4.740 -0.001 0.000 0.246 113 N C 0.568 176.120 175.510 0.071 0.000 1.254 113 N CA -0.314 52.741 53.050 0.008 0.000 0.879 113 N CB 0.126 38.606 38.487 -0.011 0.000 1.214 113 N HN 0.436 nan 8.380 nan 0.000 0.510 114 L N -1.856 119.446 121.223 0.131 0.000 4.081 114 L HA -0.280 4.059 4.340 -0.001 0.000 0.374 114 L C 0.022 176.960 176.870 0.113 0.000 0.713 114 L CA 1.731 56.643 54.840 0.120 0.000 2.809 114 L CB -1.098 40.997 42.059 0.059 0.000 0.820 114 L HN 0.477 nan 8.230 nan 0.000 0.697 115 I N -1.327 119.310 120.570 0.110 0.000 2.722 115 I HA 0.433 4.602 4.170 -0.001 0.000 0.292 115 I C -0.696 175.504 176.117 0.139 0.000 1.267 115 I CA -0.664 60.695 61.300 0.097 0.000 1.036 115 I CB 1.952 39.980 38.000 0.047 0.000 1.281 115 I HN 0.157 nan 8.210 nan 0.000 0.423 116 H N 6.376 125.478 119.070 0.054 0.000 2.472 116 H HA 0.873 5.429 4.556 -0.001 0.000 0.338 116 H C -1.257 174.105 175.328 0.057 0.000 1.133 116 H CA -0.185 55.917 56.048 0.089 0.000 1.216 116 H CB 1.850 31.680 29.762 0.114 0.000 1.497 116 H HN 0.728 nan 8.280 nan 0.000 0.500 117 A N 3.223 125.671 122.820 -0.621 0.000 2.422 117 A HA 0.463 4.782 4.320 -0.001 0.000 0.302 117 A C -0.645 176.632 177.584 -0.512 0.000 1.041 117 A CA -0.801 51.003 52.037 -0.389 0.000 0.708 117 A CB 1.229 20.114 19.000 -0.191 0.000 1.257 117 A HN 0.768 nan 8.150 nan 0.000 0.414 118 S N 1.241 116.846 115.700 -0.158 0.000 2.558 118 S HA 0.139 4.608 4.470 -0.001 0.000 0.288 118 S C 0.717 175.294 174.600 -0.038 0.000 1.318 118 S CA 0.627 58.830 58.200 0.006 0.000 1.056 118 S CB 0.559 63.824 63.200 0.108 0.000 0.853 118 S HN 0.817 nan 8.310 nan 0.000 0.505 119 D N -0.140 120.265 120.400 0.007 0.000 2.360 119 D HA 0.079 4.718 4.640 -0.001 0.000 0.210 119 D C 0.518 176.829 176.300 0.019 0.000 1.047 119 D CA 0.065 54.068 54.000 0.006 0.000 0.854 119 D CB 0.012 40.831 40.800 0.032 0.000 0.936 119 D HN 0.438 nan 8.370 nan 0.000 0.514 120 S N -1.794 113.924 115.700 0.030 0.000 2.615 120 S HA 0.290 4.759 4.470 -0.001 0.000 0.269 120 S C 0.469 175.091 174.600 0.036 0.000 1.161 120 S CA -0.857 57.361 58.200 0.030 0.000 0.817 120 S CB 1.503 64.722 63.200 0.032 0.000 1.131 120 S HN -0.131 nan 8.310 nan 0.000 0.467 121 E N 0.505 120.724 120.200 0.032 0.000 2.085 121 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 121 E C 0.727 177.352 176.600 0.042 0.000 0.994 121 E CA 1.779 58.200 56.400 0.036 0.000 0.801 121 E CB -0.234 29.485 29.700 0.031 0.000 0.743 121 E HN 0.628 nan 8.360 nan 0.000 0.453 122 D N 0.040 120.463 120.400 0.038 0.000 2.097 122 D HA -0.135 4.504 4.640 -0.001 0.000 0.195 122 D C 2.211 178.540 176.300 0.049 0.000 0.989 122 D CA 1.730 55.754 54.000 0.039 0.000 0.827 122 D CB -0.327 40.492 40.800 0.031 0.000 0.966 122 D HN 0.137 nan 8.370 nan 0.000 0.456 123 S N 0.196 115.929 115.700 0.055 0.000 2.436 123 S HA 0.076 4.545 4.470 -0.001 0.000 0.228 123 S C 2.120 176.778 174.600 0.098 0.000 1.014 123 S CA 0.793 59.036 58.200 0.071 0.000 0.950 123 S CB -0.211 63.036 63.200 0.078 0.000 0.784 123 S HN 0.237 nan 8.310 nan 0.000 0.504 124 A N 2.196 125.072 122.820 0.093 0.000 1.865 124 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 124 A C 2.422 180.076 177.584 0.117 0.000 1.191 124 A CA 1.986 54.089 52.037 0.110 0.000 0.623 124 A CB -1.395 17.652 19.000 0.079 0.000 0.826 124 A HN 0.451 nan 8.150 nan 0.000 0.444 125 V N 0.406 120.374 119.914 0.090 0.000 2.324 125 V HA -0.302 3.817 4.120 -0.001 0.000 0.250 125 V C 2.307 178.461 176.094 0.100 0.000 1.060 125 V CA 2.561 64.914 62.300 0.087 0.000 1.042 125 V CB -1.008 30.853 31.823 0.064 0.000 0.650 125 V HN 0.605 nan 8.190 nan 0.000 0.450 126 D N -0.005 120.448 120.400 0.089 0.000 2.087 126 D HA -0.179 4.460 4.640 -0.001 0.000 0.192 126 D C 2.284 178.657 176.300 0.121 0.000 0.993 126 D CA 1.719 55.768 54.000 0.082 0.000 0.828 126 D CB -0.122 40.713 40.800 0.058 0.000 0.968 126 D HN 0.575 nan 8.370 nan 0.000 0.448 127 E N -0.357 119.946 120.200 0.171 0.000 2.150 127 E HA -0.098 4.252 4.350 -0.001 0.000 0.193 127 E C 2.352 179.198 176.600 0.410 0.000 0.985 127 E CA 0.395 56.976 56.400 0.302 0.000 0.814 127 E CB 0.009 29.913 29.700 0.341 0.000 0.752 127 E HN 0.392 nan 8.360 nan 0.000 0.466 128 I N 1.415 122.178 120.570 0.321 0.000 2.286 128 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 128 I C 2.595 178.928 176.117 0.360 0.000 1.115 128 I CA 1.322 62.848 61.300 0.377 0.000 1.392 128 I CB -0.302 37.840 38.000 0.237 0.000 1.065 128 I HN 0.137 nan 8.210 nan 0.000 0.418 129 S N 0.582 116.416 115.700 0.223 0.000 2.461 129 S HA -0.009 4.460 4.470 -0.001 0.000 0.228 129 S C 1.920 176.576 174.600 0.093 0.000 1.005 129 S CA 0.457 58.749 58.200 0.154 0.000 0.942 129 S CB -0.528 62.729 63.200 0.096 0.000 0.776 129 S HN 0.397 nan 8.310 nan 0.000 0.514 130 I N -0.503 120.102 120.570 0.057 0.000 2.233 130 I HA -0.052 4.117 4.170 -0.001 0.000 0.243 130 I C 2.132 178.067 176.117 -0.303 0.000 1.093 130 I CA 1.307 62.509 61.300 -0.163 0.000 1.380 130 I CB -0.204 37.636 38.000 -0.267 0.000 1.067 130 I HN 0.353 nan 8.210 nan 0.000 0.413 131 W N -0.520 120.744 121.300 -0.061 0.000 2.704 131 W HA 0.092 4.751 4.660 -0.001 0.000 0.266 131 W C 0.438 176.676 176.519 -0.467 0.000 1.266 131 W CA -0.036 57.149 57.345 -0.267 0.000 1.377 131 W CB 0.155 29.417 29.460 -0.330 0.000 1.082 131 W HN -0.136 nan 8.180 nan 0.000 0.608 132 F N 1.402 121.534 119.950 0.302 0.000 2.531 132 F HA 0.344 4.870 4.527 -0.001 0.000 0.333 132 F C -1.935 173.940 175.800 0.124 0.000 1.292 132 F CA -2.365 55.758 58.000 0.204 0.000 1.184 132 F CB -0.435 38.669 39.000 0.174 0.000 1.426 132 F HN -0.369 nan 8.300 nan 0.000 0.559 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.169 63.100 0.116 0.000 0.800 133 P CB 0.000 31.733 31.700 0.055 0.000 0.726