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 3em1_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI RENLIHASDS 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 0.061 0.000 0.813 1 L CB 0.000 42.089 42.059 0.049 0.000 0.961 2 Q N 3.362 123.207 119.800 0.076 0.000 2.456 2 Q HA 0.689 5.028 4.340 -0.001 0.000 0.283 2 Q C -1.296 174.741 176.000 0.062 0.000 1.084 2 Q CA -1.107 54.732 55.803 0.060 0.000 0.801 2 Q CB 3.199 31.968 28.738 0.051 0.000 1.434 2 Q HN 0.503 nan 8.270 nan 0.000 0.419 3 R N 0.236 120.763 120.500 0.045 0.000 2.637 3 R HA 0.658 4.998 4.340 -0.001 0.000 0.291 3 R C -0.821 175.501 176.300 0.036 0.000 0.963 3 R CA -0.543 55.581 56.100 0.040 0.000 0.901 3 R CB 2.270 32.585 30.300 0.026 0.000 1.160 3 R HN 0.462 nan 8.270 nan 0.000 0.457 4 T N 1.788 116.364 114.554 0.038 0.000 2.906 4 T HA 0.368 4.717 4.350 -0.001 0.000 0.295 4 T C -1.568 173.186 174.700 0.090 0.000 1.075 4 T CA -0.689 61.440 62.100 0.048 0.000 1.005 4 T CB 1.323 70.185 68.868 -0.010 0.000 1.136 4 T HN 0.230 nan 8.240 nan 0.000 0.498 5 L N 4.939 126.242 121.223 0.133 0.000 2.287 5 L HA 0.716 5.055 4.340 -0.001 0.000 0.287 5 L C -1.192 175.795 176.870 0.194 0.000 1.022 5 L CA -0.469 54.479 54.840 0.179 0.000 0.814 5 L CB 0.979 43.197 42.059 0.264 0.000 1.217 5 L HN 0.468 nan 8.230 nan 0.000 0.420 6 V N 6.347 126.352 119.914 0.152 0.000 2.513 6 V HA 0.489 4.608 4.120 -0.001 0.000 0.299 6 V C 0.081 176.193 176.094 0.030 0.000 1.035 6 V CA -0.648 61.742 62.300 0.151 0.000 0.889 6 V CB 2.212 34.188 31.823 0.256 0.000 0.988 6 V HN 0.610 nan 8.190 nan 0.000 0.440 7 L N 5.228 126.462 121.223 0.019 0.000 2.322 7 L HA 0.565 4.904 4.340 -0.001 0.000 0.281 7 L C -0.726 176.143 176.870 -0.000 0.000 1.014 7 L CA -0.712 54.038 54.840 -0.150 0.000 0.815 7 L CB 1.796 43.628 42.059 -0.378 0.000 1.247 7 L HN 0.372 nan 8.230 nan 0.000 0.421 8 I N 3.338 123.923 120.570 0.025 0.000 2.312 8 I HA 0.256 4.426 4.170 -0.001 0.000 0.291 8 I C 0.449 176.640 176.117 0.124 0.000 1.031 8 I CA -0.254 61.096 61.300 0.083 0.000 1.293 8 I CB 0.848 38.901 38.000 0.087 0.000 1.403 8 I HN 0.601 nan 8.210 nan 0.000 0.484 9 K N 7.460 127.931 120.400 0.119 0.000 2.098 9 K HA 0.309 4.628 4.320 -0.001 0.000 0.244 9 K C -1.537 175.152 176.600 0.148 0.000 1.014 9 K CA -1.364 54.973 56.287 0.083 0.000 0.917 9 K CB 0.524 33.123 32.500 0.165 0.000 1.072 9 K HN 0.173 nan 8.250 nan 0.000 0.477 10 P HA -0.195 nan 4.420 nan 0.000 0.219 10 P C 0.389 177.819 177.300 0.217 0.000 1.146 10 P CA 1.293 64.394 63.100 0.002 0.000 0.808 10 P CB 0.085 31.573 31.700 -0.353 0.000 0.779 11 D N -0.333 120.263 120.400 0.327 0.000 2.219 11 D HA -0.120 4.519 4.640 -0.001 0.000 0.205 11 D C 1.734 178.155 176.300 0.201 0.000 0.970 11 D CA 1.330 55.522 54.000 0.321 0.000 0.851 11 D CB -1.053 39.954 40.800 0.346 0.000 0.943 11 D HN 0.109 nan 8.370 nan 0.000 0.488 12 A N 0.088 123.012 122.820 0.174 0.000 1.930 12 A HA -0.021 4.298 4.320 -0.001 0.000 0.217 12 A C 2.035 179.605 177.584 -0.025 0.000 1.175 12 A CA 0.742 52.801 52.037 0.037 0.000 0.627 12 A CB -0.981 17.994 19.000 -0.042 0.000 0.815 12 A HN 0.178 nan 8.150 nan 0.000 0.443 13 F N -0.161 119.832 119.950 0.071 0.000 2.113 13 F HA -0.102 4.424 4.527 -0.001 0.000 0.297 13 F C 2.384 178.223 175.800 0.065 0.000 1.103 13 F CA 1.645 59.690 58.000 0.074 0.000 1.248 13 F CB -0.423 38.627 39.000 0.083 0.000 0.999 13 F HN 0.269 nan 8.300 nan 0.000 0.475 14 E N 0.833 121.183 120.200 0.251 0.000 2.097 14 E HA -0.204 4.145 4.350 -0.001 0.000 0.196 14 E C 1.708 178.373 176.600 0.109 0.000 1.000 14 E CA 1.552 58.048 56.400 0.161 0.000 0.804 14 E CB -0.130 29.660 29.700 0.151 0.000 0.740 14 E HN 0.272 nan 8.360 nan 0.000 0.454 15 R N -0.624 119.930 120.500 0.090 0.000 2.359 15 R HA 0.254 4.594 4.340 -0.001 0.000 0.231 15 R C -0.100 176.217 176.300 0.027 0.000 0.913 15 R CA 0.606 56.738 56.100 0.053 0.000 1.075 15 R CB 0.332 30.660 30.300 0.045 0.000 1.087 15 R HN -0.049 nan 8.270 nan 0.000 0.515 16 S N 0.726 116.440 115.700 0.022 0.000 3.631 16 S HA -0.134 4.336 4.470 -0.001 0.000 0.366 16 S C 0.412 174.989 174.600 -0.039 0.000 0.993 16 S CA 0.469 58.663 58.200 -0.010 0.000 1.167 16 S CB -1.256 61.950 63.200 0.009 0.000 0.909 16 S HN 0.418 nan 8.310 nan 0.000 0.478 17 L N -0.588 120.596 121.223 -0.065 0.000 2.857 17 L HA 0.170 4.509 4.340 -0.001 0.000 0.249 17 L C 1.829 178.635 176.870 -0.108 0.000 1.172 17 L CA -0.080 54.723 54.840 -0.062 0.000 0.980 17 L CB 0.241 42.282 42.059 -0.030 0.000 1.299 17 L HN 0.321 nan 8.230 nan 0.000 0.535 18 V N 0.651 120.444 119.914 -0.200 0.000 2.261 18 V HA -0.306 3.813 4.120 -0.001 0.000 0.246 18 V C 2.723 178.745 176.094 -0.120 0.000 1.047 18 V CA 2.236 64.380 62.300 -0.260 0.000 1.015 18 V CB -0.662 30.862 31.823 -0.498 0.000 0.642 18 V HN 0.552 nan 8.190 nan 0.000 0.446 19 A N -0.095 122.674 122.820 -0.086 0.000 1.969 19 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 19 A C 2.174 179.746 177.584 -0.021 0.000 1.169 19 A CA 1.829 53.845 52.037 -0.036 0.000 0.635 19 A CB -0.485 18.499 19.000 -0.026 0.000 0.810 19 A HN 0.590 nan 8.150 nan 0.000 0.445 20 E N 0.564 120.747 120.200 -0.028 0.000 2.058 20 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 20 E C 1.626 178.219 176.600 -0.011 0.000 0.997 20 E CA 1.795 58.185 56.400 -0.017 0.000 0.801 20 E CB -0.401 29.288 29.700 -0.019 0.000 0.746 20 E HN 0.646 nan 8.360 nan 0.000 0.450 21 I N -0.234 120.326 120.570 -0.016 0.000 2.193 21 I HA -0.234 3.936 4.170 -0.001 0.000 0.240 21 I C 2.565 178.689 176.117 0.013 0.000 1.084 21 I CA 1.174 62.471 61.300 -0.005 0.000 1.365 21 I CB -0.291 37.706 38.000 -0.005 0.000 1.064 21 I HN 0.167 nan 8.210 nan 0.000 0.410 22 M N 0.418 120.039 119.600 0.034 0.000 2.149 22 M HA -0.156 4.323 4.480 -0.001 0.000 0.261 22 M C 2.320 178.655 176.300 0.059 0.000 1.064 22 M CA 2.024 57.377 55.300 0.089 0.000 1.102 22 M CB -0.874 31.791 32.600 0.109 0.000 1.369 22 M HN 0.405 nan 8.290 nan 0.000 0.408 23 G N 0.005 108.823 108.800 0.030 0.000 2.422 23 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.218 23 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.218 23 G C 1.631 176.536 174.900 0.009 0.000 1.140 23 G CA 0.440 45.552 45.100 0.021 0.000 0.775 23 G HN 0.389 nan 8.290 nan 0.000 0.545 24 R N -0.259 120.240 120.500 -0.001 0.000 2.096 24 R HA 0.090 4.429 4.340 -0.001 0.000 0.235 24 R C 2.461 178.754 176.300 -0.011 0.000 1.127 24 R CA 0.953 57.049 56.100 -0.007 0.000 0.968 24 R CB -0.273 30.020 30.300 -0.011 0.000 0.861 24 R HN 0.391 nan 8.270 nan 0.000 0.440 25 I N 0.135 120.680 120.570 -0.042 0.000 2.406 25 I HA -0.189 3.980 4.170 -0.001 0.000 0.249 25 I C 2.455 178.570 176.117 -0.004 0.000 1.122 25 I CA 1.018 62.264 61.300 -0.090 0.000 1.431 25 I CB -0.220 37.534 38.000 -0.411 0.000 1.087 25 I HN 0.228 nan 8.210 nan 0.000 0.424 26 E N 1.646 121.856 120.200 0.018 0.000 2.110 26 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 26 E C 1.979 178.585 176.600 0.010 0.000 0.988 26 E CA 1.286 57.718 56.400 0.053 0.000 0.804 26 E CB 0.137 29.878 29.700 0.068 0.000 0.745 26 E HN 0.369 nan 8.360 nan 0.000 0.458 27 K N 0.056 120.454 120.400 -0.002 0.000 2.365 27 K HA -0.107 4.213 4.320 -0.001 0.000 0.199 27 K C 1.806 178.375 176.600 -0.052 0.000 1.045 27 K CA 0.763 57.037 56.287 -0.021 0.000 0.962 27 K CB 0.103 32.594 32.500 -0.014 0.000 0.759 27 K HN -0.131 nan 8.250 nan 0.000 0.469 28 K N 1.005 121.371 120.400 -0.058 0.000 2.444 28 K HA 0.015 4.334 4.320 -0.001 0.000 0.193 28 K C 0.021 176.410 176.600 -0.352 0.000 1.024 28 K CA 0.379 56.582 56.287 -0.140 0.000 1.077 28 K CB -0.172 32.323 32.500 -0.008 0.000 0.833 28 K HN 0.155 nan 8.250 nan 0.000 0.517 29 N N -0.934 117.621 118.700 -0.242 0.000 2.901 29 N HA -0.186 4.553 4.740 -0.001 0.000 0.248 29 N C -1.133 174.179 175.510 -0.329 0.000 1.044 29 N CA -0.023 52.875 53.050 -0.253 0.000 0.847 29 N CB -1.136 37.199 38.487 -0.253 0.000 1.127 29 N HN 0.080 nan 8.380 nan 0.000 0.562 30 F N 1.418 121.350 119.950 -0.029 0.000 2.429 30 F HA 0.340 4.867 4.527 -0.001 0.000 0.348 30 F C 1.061 176.932 175.800 0.118 0.000 1.109 30 F CA 0.044 58.049 58.000 0.009 0.000 1.232 30 F CB 0.696 39.630 39.000 -0.110 0.000 1.157 30 F HN -0.245 nan 8.300 nan 0.000 0.564 31 K N 3.692 124.320 120.400 0.380 0.000 2.221 31 K HA 0.457 4.777 4.320 -0.001 0.000 0.258 31 K C -0.499 176.260 176.600 0.265 0.000 0.944 31 K CA -0.565 55.880 56.287 0.263 0.000 0.823 31 K CB 2.104 34.689 32.500 0.142 0.000 1.113 31 K HN 0.547 nan 8.250 nan 0.000 0.431 32 I N 2.526 123.180 120.570 0.140 0.000 2.533 32 I HA -0.056 4.113 4.170 -0.001 0.000 0.284 32 I C 1.302 177.377 176.117 -0.069 0.000 1.109 32 I CA -0.055 61.197 61.300 -0.079 0.000 1.412 32 I CB 0.676 38.619 38.000 -0.096 0.000 1.396 32 I HN 0.268 nan 8.210 nan 0.000 0.543 33 V N 4.401 124.235 119.914 -0.133 0.000 3.212 33 V HA 0.111 4.231 4.120 -0.001 0.000 0.244 33 V C 0.512 176.492 176.094 -0.190 0.000 1.151 33 V CA 0.895 63.123 62.300 -0.121 0.000 1.119 33 V CB 0.636 32.398 31.823 -0.101 0.000 0.838 33 V HN 0.788 nan 8.190 nan 0.000 0.470 34 S N -0.108 115.406 115.700 -0.309 0.000 2.556 34 S HA 0.777 5.247 4.470 -0.001 0.000 0.271 34 S C -0.864 173.569 174.600 -0.278 0.000 1.135 34 S CA -0.404 57.562 58.200 -0.390 0.000 0.858 34 S CB 2.710 65.349 63.200 -0.934 0.000 1.114 34 S HN 0.247 nan 8.310 nan 0.000 0.468 35 M N 2.243 121.860 119.600 0.028 0.000 2.373 35 M HA 0.493 4.973 4.480 -0.001 0.000 0.290 35 M C -2.359 174.136 176.300 0.324 0.000 1.143 35 M CA -0.303 55.130 55.300 0.221 0.000 0.949 35 M CB 1.813 34.450 32.600 0.061 0.000 1.756 35 M HN 0.684 nan 8.290 nan 0.000 0.494 36 K N 3.181 123.781 120.400 0.334 0.000 2.422 36 K HA 0.565 4.885 4.320 -0.001 0.000 0.251 36 K C -2.153 174.473 176.600 0.045 0.000 0.933 36 K CA -0.594 55.730 56.287 0.062 0.000 0.798 36 K CB 2.032 34.412 32.500 -0.201 0.000 1.238 36 K HN 0.617 nan 8.250 nan 0.000 0.428 37 F N 3.671 123.496 119.950 -0.208 0.000 2.420 37 F HA 0.514 5.041 4.527 -0.001 0.000 0.342 37 F C -1.569 174.048 175.800 -0.305 0.000 1.113 37 F CA -0.492 57.445 58.000 -0.106 0.000 1.059 37 F CB 0.715 39.687 39.000 -0.047 0.000 1.128 37 F HN 0.458 nan 8.300 nan 0.000 0.475 38 W N 5.443 126.213 121.300 -0.882 0.000 2.362 38 W HA 0.335 4.995 4.660 -0.001 0.000 0.316 38 W C 1.090 176.949 176.519 -1.101 0.000 1.024 38 W CA -0.542 56.378 57.345 -0.709 0.000 1.270 38 W CB 1.571 30.819 29.460 -0.353 0.000 1.273 38 W HN 0.650 nan 8.180 nan 0.000 0.424 39 S N 1.499 116.825 115.700 -0.623 0.000 2.382 39 S HA -0.130 4.339 4.470 -0.001 0.000 0.228 39 S C 0.603 175.044 174.600 -0.264 0.000 1.027 39 S CA 0.993 58.953 58.200 -0.401 0.000 0.991 39 S CB 0.089 63.260 63.200 -0.050 0.000 0.823 39 S HN 0.473 nan 8.310 nan 0.000 0.469 40 K N 0.412 120.728 120.400 -0.141 0.000 2.616 40 K HA 0.571 4.890 4.320 -0.001 0.000 0.255 40 K C -1.159 175.429 176.600 -0.020 0.000 0.995 40 K CA -0.404 55.821 56.287 -0.103 0.000 0.860 40 K CB 1.605 34.059 32.500 -0.077 0.000 1.264 40 K HN 0.251 nan 8.250 nan 0.000 0.451 41 A N 4.715 127.486 122.820 -0.083 0.000 2.445 41 A HA 0.402 4.721 4.320 -0.001 0.000 0.242 41 A C -2.324 175.176 177.584 -0.141 0.000 1.075 41 A CA -1.012 50.934 52.037 -0.151 0.000 0.777 41 A CB -0.319 18.500 19.000 -0.301 0.000 1.013 41 A HN 0.499 nan 8.150 nan 0.000 0.493 42 P HA 0.138 nan 4.420 nan 0.000 0.268 42 P C 0.729 177.926 177.300 -0.172 0.000 1.204 42 P CA -0.207 62.812 63.100 -0.135 0.000 0.768 42 P CB 0.581 32.199 31.700 -0.136 0.000 0.842 43 R N 4.477 124.908 120.500 -0.115 0.000 2.103 43 R HA -0.220 4.120 4.340 -0.001 0.000 0.242 43 R C 1.764 178.002 176.300 -0.103 0.000 1.142 43 R CA 2.361 58.401 56.100 -0.101 0.000 0.960 43 R CB -1.107 29.152 30.300 -0.067 0.000 0.858 43 R HN 0.563 nan 8.270 nan 0.000 0.439 44 N N 0.462 119.097 118.700 -0.108 0.000 2.166 44 N HA -0.185 4.555 4.740 -0.001 0.000 0.186 44 N C 1.784 177.190 175.510 -0.173 0.000 1.019 44 N CA 1.842 54.830 53.050 -0.103 0.000 0.856 44 N CB -0.682 37.752 38.487 -0.089 0.000 0.993 44 N HN 0.367 nan 8.380 nan 0.000 0.426 45 L N -0.108 120.929 121.223 -0.310 0.000 2.093 45 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 45 L C 2.260 178.878 176.870 -0.420 0.000 1.085 45 L CA 0.645 55.159 54.840 -0.544 0.000 0.755 45 L CB -0.340 41.135 42.059 -0.974 0.000 0.904 45 L HN 0.083 nan 8.230 nan 0.000 0.435 46 I N 0.195 120.613 120.570 -0.252 0.000 2.179 46 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 46 I C 2.438 178.615 176.117 0.100 0.000 1.088 46 I CA 1.591 62.864 61.300 -0.046 0.000 1.357 46 I CB -0.988 36.993 38.000 -0.032 0.000 1.051 46 I HN 0.364 nan 8.210 nan 0.000 0.409 47 E N 0.199 120.444 120.200 0.075 0.000 2.106 47 E HA -0.275 4.074 4.350 -0.001 0.000 0.192 47 E C 2.109 178.856 176.600 0.244 0.000 0.984 47 E CA 1.053 57.613 56.400 0.267 0.000 0.806 47 E CB -0.099 29.748 29.700 0.246 0.000 0.750 47 E HN 0.506 nan 8.360 nan 0.000 0.458 48 Q N 0.271 120.110 119.800 0.065 0.000 2.083 48 Q HA -0.215 4.125 4.340 -0.001 0.000 0.198 48 Q C 2.017 178.031 176.000 0.025 0.000 0.969 48 Q CA 1.618 57.429 55.803 0.014 0.000 0.838 48 Q CB -0.170 28.515 28.738 -0.089 0.000 0.900 48 Q HN 0.340 nan 8.270 nan 0.000 0.436 49 H N -1.022 117.982 119.070 -0.111 0.000 2.352 49 H HA -0.165 4.390 4.556 -0.001 0.000 0.299 49 H C 0.290 175.562 175.328 -0.093 0.000 1.097 49 H CA 2.069 58.022 56.048 -0.158 0.000 1.311 49 H CB -0.023 29.601 29.762 -0.230 0.000 1.377 49 H HN 0.423 nan 8.280 nan 0.000 0.504 50 Y N 0.929 121.385 120.300 0.259 0.000 2.683 50 Y HA 0.088 4.637 4.550 -0.001 0.000 0.297 50 Y C 1.771 177.908 175.900 0.395 0.000 1.147 50 Y CA -0.429 57.900 58.100 0.381 0.000 1.274 50 Y CB 0.257 38.996 38.460 0.466 0.000 1.143 50 Y HN 0.330 nan 8.280 nan 0.000 0.527 51 K N -0.433 120.145 120.400 0.296 0.000 2.160 51 K HA -0.253 4.067 4.320 -0.001 0.000 0.206 51 K C 1.147 177.750 176.600 0.005 0.000 1.047 51 K CA 1.968 58.324 56.287 0.114 0.000 0.930 51 K CB -0.017 32.505 32.500 0.037 0.000 0.720 51 K HN 0.151 nan 8.250 nan 0.000 0.450 52 E N 0.699 120.914 120.200 0.024 0.000 2.209 52 E HA -0.126 4.224 4.350 -0.001 0.000 0.196 52 E C 1.203 177.648 176.600 -0.258 0.000 0.993 52 E CA 1.016 57.330 56.400 -0.143 0.000 0.819 52 E CB -0.082 29.494 29.700 -0.207 0.000 0.745 52 E HN 0.517 nan 8.360 nan 0.000 0.477 53 H N -1.413 117.678 119.070 0.035 0.000 2.529 53 H HA 0.178 4.733 4.556 -0.001 0.000 0.277 53 H C 1.703 176.786 175.328 -0.409 0.000 1.004 53 H CA 0.754 56.792 56.048 -0.017 0.000 1.167 53 H CB 0.348 30.286 29.762 0.292 0.000 1.445 53 H HN 0.153 nan 8.280 nan 0.000 0.554 54 S N 0.688 115.988 115.700 -0.667 0.000 2.442 54 S HA -0.118 4.351 4.470 -0.001 0.000 0.236 54 S C 1.339 175.465 174.600 -0.790 0.000 1.007 54 S CA 0.960 58.287 58.200 -1.455 0.000 0.965 54 S CB 0.114 62.771 63.200 -0.904 0.000 0.773 54 S HN 0.247 nan 8.310 nan 0.000 0.504 55 E N 0.824 120.772 120.200 -0.421 0.000 2.476 55 E HA 0.255 4.605 4.350 -0.001 0.000 0.196 55 E C 0.000 176.472 176.600 -0.213 0.000 1.029 55 E CA 0.027 56.276 56.400 -0.251 0.000 0.896 55 E CB -0.022 29.571 29.700 -0.179 0.000 1.012 55 E HN 0.585 nan 8.360 nan 0.000 0.475 56 Q N 0.496 120.120 119.800 -0.293 0.000 2.306 56 Q HA 0.136 4.476 4.340 -0.001 0.000 0.241 56 Q C 1.423 177.214 176.000 -0.347 0.000 0.948 56 Q CA 0.003 55.568 55.803 -0.398 0.000 0.886 56 Q CB 1.388 29.625 28.738 -0.835 0.000 1.227 56 Q HN 0.102 nan 8.270 nan 0.000 0.457 57 S N 0.907 116.460 115.700 -0.244 0.000 2.400 57 S HA -0.213 4.257 4.470 -0.001 0.000 0.232 57 S C 1.489 176.076 174.600 -0.021 0.000 1.025 57 S CA 1.725 59.880 58.200 -0.076 0.000 0.993 57 S CB -0.537 62.673 63.200 0.016 0.000 0.808 57 S HN 0.702 nan 8.310 nan 0.000 0.478 58 Y N -0.963 119.386 120.300 0.082 0.000 2.466 58 Y HA 0.457 5.007 4.550 -0.001 0.000 0.272 58 Y C 1.650 177.597 175.900 0.078 0.000 1.169 58 Y CA -1.343 56.787 58.100 0.050 0.000 1.285 58 Y CB -0.918 37.545 38.460 0.005 0.000 1.078 58 Y HN 0.198 nan 8.280 nan 0.000 0.523 59 F N 2.194 122.038 119.950 -0.177 0.000 2.095 59 F HA -0.251 4.275 4.527 -0.001 0.000 0.298 59 F C 1.769 177.584 175.800 0.026 0.000 1.104 59 F CA 1.985 59.949 58.000 -0.060 0.000 1.232 59 F CB -0.150 38.789 39.000 -0.101 0.000 0.987 59 F HN 0.060 nan 8.300 nan 0.000 0.475 60 N N 0.618 119.329 118.700 0.019 0.000 2.188 60 N HA -0.169 4.570 4.740 -0.001 0.000 0.184 60 N C 1.384 176.852 175.510 -0.070 0.000 1.018 60 N CA 1.551 54.554 53.050 -0.078 0.000 0.858 60 N CB -0.690 37.809 38.487 0.021 0.000 0.989 60 N HN 0.360 nan 8.380 nan 0.000 0.426 61 D N 0.598 121.000 120.400 0.004 0.000 2.144 61 D HA -0.099 4.540 4.640 -0.001 0.000 0.200 61 D C 2.045 178.365 176.300 0.034 0.000 0.978 61 D CA 0.330 54.346 54.000 0.026 0.000 0.833 61 D CB -0.236 40.591 40.800 0.045 0.000 0.961 61 D HN 0.148 nan 8.370 nan 0.000 0.470 62 L N 0.558 121.786 121.223 0.009 0.000 2.017 62 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 62 L C 2.159 179.014 176.870 -0.025 0.000 1.073 62 L CA 1.659 56.496 54.840 -0.005 0.000 0.745 62 L CB -0.630 41.377 42.059 -0.087 0.000 0.894 62 L HN 0.020 nan 8.230 nan 0.000 0.432 63 C N -0.065 119.118 119.300 -0.194 0.000 2.446 63 C HA -0.091 4.369 4.460 -0.001 0.000 0.277 63 C C 2.341 177.277 174.990 -0.091 0.000 1.275 63 C CA 0.594 59.497 59.018 -0.192 0.000 1.727 63 C CB -1.085 26.417 27.740 -0.396 0.000 2.010 63 C HN 0.587 nan 8.230 nan 0.000 0.486 64 D N 0.299 120.665 120.400 -0.056 0.000 2.123 64 D HA -0.152 4.487 4.640 -0.001 0.000 0.196 64 D C 1.737 178.059 176.300 0.037 0.000 0.992 64 D CA 1.180 55.174 54.000 -0.011 0.000 0.833 64 D CB -0.601 40.207 40.800 0.013 0.000 0.954 64 D HN 0.586 nan 8.370 nan 0.000 0.455 65 F N 0.829 120.747 119.950 -0.053 0.000 2.134 65 F HA -0.205 4.322 4.527 -0.001 0.000 0.299 65 F C 2.126 177.910 175.800 -0.025 0.000 1.097 65 F CA 1.105 59.085 58.000 -0.033 0.000 1.264 65 F CB -0.025 38.954 39.000 -0.034 0.000 1.001 65 F HN -0.187 nan 8.300 nan 0.000 0.479 66 M N 0.783 120.211 119.600 -0.287 0.000 2.460 66 M HA -0.044 4.435 4.480 -0.001 0.000 0.263 66 M C 1.803 177.920 176.300 -0.306 0.000 1.071 66 M CA 1.125 56.192 55.300 -0.389 0.000 1.096 66 M CB -1.152 31.391 32.600 -0.095 0.000 1.408 66 M HN 0.316 nan 8.290 nan 0.000 0.463 67 V N -2.400 117.387 119.914 -0.213 0.000 3.376 67 V HA 0.176 4.296 4.120 -0.001 0.000 0.313 67 V C 1.605 177.610 176.094 -0.149 0.000 1.393 67 V CA 0.666 62.866 62.300 -0.167 0.000 1.125 67 V CB -0.841 30.913 31.823 -0.115 0.000 1.037 67 V HN 0.400 nan 8.190 nan 0.000 0.440 68 S N -0.403 115.191 115.700 -0.178 0.000 2.558 68 S HA 0.574 5.043 4.470 -0.001 0.000 0.217 68 S C 0.903 175.441 174.600 -0.103 0.000 0.975 68 S CA 0.537 58.676 58.200 -0.101 0.000 0.912 68 S CB 0.112 63.296 63.200 -0.026 0.000 0.776 68 S HN 1.267 nan 8.310 nan 0.000 0.526 69 G N 0.465 109.162 108.800 -0.171 0.000 2.554 69 G HA2 0.557 4.516 3.960 -0.001 0.000 0.306 69 G HA3 0.557 4.516 3.960 -0.001 0.000 0.306 69 G C -3.590 171.137 174.900 -0.288 0.000 1.320 69 G CA -1.192 43.805 45.100 -0.170 0.000 0.800 69 G HN 0.076 nan 8.290 nan 0.000 0.481 70 P HA 0.489 nan 4.420 nan 0.000 0.272 70 P C -0.338 176.589 177.300 -0.622 0.000 1.230 70 P CA -0.209 62.450 63.100 -0.735 0.000 0.788 70 P CB 0.793 31.746 31.700 -1.245 0.000 0.949 71 I N -2.227 118.070 120.570 -0.455 0.000 2.828 71 I HA 0.615 4.785 4.170 -0.001 0.000 0.302 71 I C -1.045 175.111 176.117 0.065 0.000 1.101 71 I CA -1.267 59.960 61.300 -0.121 0.000 1.031 71 I CB 2.217 40.069 38.000 -0.247 0.000 1.231 71 I HN 0.080 nan 8.210 nan 0.000 0.427 72 I N 3.544 124.272 120.570 0.264 0.000 2.378 72 I HA 0.363 4.533 4.170 -0.001 0.000 0.291 72 I C -0.047 176.116 176.117 0.075 0.000 0.992 72 I CA -0.463 61.003 61.300 0.276 0.000 1.154 72 I CB 2.157 40.371 38.000 0.356 0.000 1.315 72 I HN 0.783 nan 8.210 nan 0.000 0.448 73 S N 7.262 123.028 115.700 0.110 0.000 2.462 73 S HA 0.793 5.262 4.470 -0.001 0.000 0.294 73 S C -0.679 174.065 174.600 0.241 0.000 1.144 73 S CA -0.638 57.543 58.200 -0.032 0.000 1.088 73 S CB 1.186 64.247 63.200 -0.231 0.000 1.009 73 S HN 0.460 nan 8.310 nan 0.000 0.484 74 I N 2.342 122.980 120.570 0.114 0.000 2.582 74 I HA 0.398 4.567 4.170 -0.001 0.000 0.292 74 I C -1.037 174.989 176.117 -0.152 0.000 1.066 74 I CA -1.220 60.040 61.300 -0.067 0.000 1.053 74 I CB 2.407 40.203 38.000 -0.339 0.000 1.241 74 I HN 0.392 nan 8.210 nan 0.000 0.421 75 V N 6.000 125.721 119.914 -0.321 0.000 2.370 75 V HA 0.348 4.467 4.120 -0.001 0.000 0.279 75 V C -0.783 175.132 176.094 -0.300 0.000 1.029 75 V CA -0.460 61.684 62.300 -0.259 0.000 0.870 75 V CB 0.888 32.507 31.823 -0.341 0.000 0.984 75 V HN 0.437 nan 8.190 nan 0.000 0.451 76 Y N 2.792 123.062 120.300 -0.050 0.000 2.387 76 Y HA 0.547 5.097 4.550 -0.001 0.000 0.336 76 Y C 0.394 176.284 175.900 -0.015 0.000 1.067 76 Y CA -0.426 57.655 58.100 -0.032 0.000 1.114 76 Y CB 1.775 40.177 38.460 -0.098 0.000 1.208 76 Y HN 0.612 nan 8.280 nan 0.000 0.458 77 E N 1.530 121.880 120.200 0.249 0.000 2.222 77 E HA 0.722 5.071 4.350 -0.001 0.000 0.267 77 E C -0.817 175.983 176.600 0.332 0.000 0.884 77 E CA -0.659 55.860 56.400 0.198 0.000 0.764 77 E CB 1.759 31.531 29.700 0.119 0.000 1.169 77 E HN 0.868 nan 8.360 nan 0.000 0.413 78 G N 1.184 110.171 108.800 0.313 0.000 2.356 78 G HA2 0.126 4.085 3.960 -0.001 0.000 0.294 78 G HA3 0.126 4.085 3.960 -0.001 0.000 0.294 78 G C -0.981 174.078 174.900 0.266 0.000 1.423 78 G CA -0.602 44.706 45.100 0.346 0.000 0.806 78 G HN 0.382 nan 8.290 nan 0.000 0.527 79 T N 0.675 115.333 114.554 0.174 0.000 2.829 79 T HA 0.329 4.678 4.350 -0.001 0.000 0.293 79 T C 0.553 175.361 174.700 0.181 0.000 0.970 79 T CA 1.519 63.695 62.100 0.128 0.000 1.168 79 T CB -0.275 68.630 68.868 0.062 0.000 0.911 79 T HN 0.665 nan 8.240 nan 0.000 0.535 80 D N 2.637 123.113 120.400 0.127 0.000 2.751 80 D HA -0.222 4.417 4.640 -0.001 0.000 0.233 80 D C 1.150 177.520 176.300 0.117 0.000 1.149 80 D CA 0.856 54.919 54.000 0.104 0.000 0.682 80 D CB -1.211 39.641 40.800 0.086 0.000 1.068 80 D HN 0.752 nan 8.370 nan 0.000 0.429 81 A N -0.240 122.644 122.820 0.108 0.000 1.940 81 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 81 A C 2.386 179.847 177.584 -0.206 0.000 1.176 81 A CA 1.455 53.413 52.037 -0.132 0.000 0.631 81 A CB -0.280 18.619 19.000 -0.167 0.000 0.814 81 A HN 0.488 nan 8.150 nan 0.000 0.446 82 I N 0.466 120.989 120.570 -0.077 0.000 2.113 82 I HA -0.282 3.888 4.170 -0.001 0.000 0.238 82 I C 2.988 179.068 176.117 -0.063 0.000 1.070 82 I CA 1.815 63.076 61.300 -0.066 0.000 1.332 82 I CB -0.442 37.548 38.000 -0.016 0.000 1.044 82 I HN 0.513 nan 8.210 nan 0.000 0.402 83 S N 0.843 116.529 115.700 -0.024 0.000 2.382 83 S HA -0.182 4.288 4.470 -0.001 0.000 0.228 83 S C 1.957 176.549 174.600 -0.014 0.000 1.027 83 S CA 0.967 59.160 58.200 -0.011 0.000 0.991 83 S CB -0.436 62.770 63.200 0.010 0.000 0.823 83 S HN 0.368 nan 8.310 nan 0.000 0.469 84 K N 0.932 121.333 120.400 0.002 0.000 2.057 84 K HA 0.151 4.470 4.320 -0.001 0.000 0.206 84 K C 2.067 178.648 176.600 -0.033 0.000 1.050 84 K CA 1.563 57.880 56.287 0.050 0.000 0.935 84 K CB -0.370 32.277 32.500 0.246 0.000 0.715 84 K HN 0.413 nan 8.250 nan 0.000 0.439 85 I N 0.741 121.198 120.570 -0.188 0.000 2.439 85 I HA -0.188 3.982 4.170 -0.001 0.000 0.251 85 I C 2.270 178.311 176.117 -0.127 0.000 1.139 85 I CA 0.592 61.756 61.300 -0.227 0.000 1.438 85 I CB -0.087 37.669 38.000 -0.406 0.000 1.085 85 I HN 0.101 nan 8.210 nan 0.000 0.427 86 R N 0.710 121.151 120.500 -0.099 0.000 2.091 86 R HA -0.199 4.140 4.340 -0.001 0.000 0.238 86 R C 2.307 178.582 176.300 -0.041 0.000 1.136 86 R CA 1.351 57.412 56.100 -0.066 0.000 0.959 86 R CB -0.710 29.561 30.300 -0.049 0.000 0.856 86 R HN 0.260 nan 8.270 nan 0.000 0.437 87 R N 0.629 121.113 120.500 -0.027 0.000 2.092 87 R HA -0.061 4.278 4.340 -0.001 0.000 0.231 87 R C 2.085 178.378 176.300 -0.011 0.000 1.119 87 R CA 0.946 57.040 56.100 -0.010 0.000 0.970 87 R CB -0.530 29.773 30.300 0.005 0.000 0.864 87 R HN 0.033 nan 8.270 nan 0.000 0.440 88 L N 1.132 122.346 121.223 -0.016 0.000 2.083 88 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 88 L C 2.445 179.300 176.870 -0.024 0.000 1.083 88 L CA 1.914 56.745 54.840 -0.016 0.000 0.752 88 L CB -1.093 40.953 42.059 -0.022 0.000 0.899 88 L HN 0.420 nan 8.230 nan 0.000 0.433 89 Q N -0.371 119.407 119.800 -0.037 0.000 2.050 89 Q HA 0.027 4.366 4.340 -0.001 0.000 0.202 89 Q C 0.767 176.755 176.000 -0.019 0.000 0.980 89 Q CA 1.098 56.882 55.803 -0.032 0.000 0.840 89 Q CB 0.034 28.745 28.738 -0.046 0.000 0.898 89 Q HN 0.483 nan 8.270 nan 0.000 0.424 90 G N 1.055 109.845 108.800 -0.018 0.000 2.699 90 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.686 90 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.686 90 G C -0.982 173.911 174.900 -0.011 0.000 1.301 90 G CA -0.230 44.862 45.100 -0.012 0.000 0.816 90 G HN 0.495 nan 8.290 nan 0.000 0.595 91 N N -0.138 118.556 118.700 -0.010 0.000 2.454 91 N HA 0.113 4.852 4.740 -0.001 0.000 0.254 91 N C 2.005 177.507 175.510 -0.015 0.000 1.228 91 N CA 0.822 53.867 53.050 -0.009 0.000 0.900 91 N CB 0.578 39.059 38.487 -0.009 0.000 1.089 91 N HN 0.636 nan 8.380 nan 0.000 0.449 92 T N 0.957 115.501 114.554 -0.016 0.000 2.759 92 T HA -0.161 4.189 4.350 -0.001 0.000 0.269 92 T C 0.966 175.637 174.700 -0.048 0.000 1.042 92 T CA 0.816 62.896 62.100 -0.033 0.000 1.140 92 T CB -0.215 68.627 68.868 -0.043 0.000 0.864 92 T HN 0.499 nan 8.240 nan 0.000 0.455 93 N N 2.174 120.851 118.700 -0.039 0.000 2.430 93 N HA 0.100 4.839 4.740 -0.001 0.000 0.265 93 N C -2.182 173.307 175.510 -0.034 0.000 1.100 93 N CA -2.058 50.968 53.050 -0.042 0.000 0.961 93 N CB 1.779 40.248 38.487 -0.031 0.000 1.075 93 N HN -0.008 nan 8.380 nan 0.000 0.478 94 P HA -0.025 nan 4.420 nan 0.000 0.230 94 P C 1.193 178.479 177.300 -0.024 0.000 1.158 94 P CA 0.803 63.884 63.100 -0.032 0.000 0.769 94 P CB 0.326 32.003 31.700 -0.037 0.000 0.807 95 L N -1.779 119.430 121.223 -0.023 0.000 2.478 95 L HA 0.088 4.428 4.340 -0.001 0.000 0.223 95 L C 2.088 178.950 176.870 -0.013 0.000 1.140 95 L CA 0.880 55.710 54.840 -0.017 0.000 0.842 95 L CB -0.473 41.577 42.059 -0.015 0.000 0.953 95 L HN -0.017 nan 8.230 nan 0.000 0.452 96 A N -1.049 121.762 122.820 -0.014 0.000 2.138 96 A HA 0.128 4.447 4.320 -0.001 0.000 0.203 96 A C 1.177 178.755 177.584 -0.010 0.000 1.286 96 A CA 0.150 52.181 52.037 -0.010 0.000 0.929 96 A CB 0.096 19.090 19.000 -0.009 0.000 0.975 96 A HN 0.293 nan 8.150 nan 0.000 0.480 97 S N 0.868 116.560 115.700 -0.013 0.000 2.537 97 S HA 0.545 5.014 4.470 -0.001 0.000 0.286 97 S C 0.282 174.876 174.600 -0.009 0.000 1.299 97 S CA -0.035 58.159 58.200 -0.011 0.000 1.067 97 S CB 0.855 64.047 63.200 -0.014 0.000 0.864 97 S HN 1.058 nan 8.310 nan 0.000 0.494 98 A N 4.272 127.087 122.820 -0.007 0.000 2.327 98 A HA 0.647 4.966 4.320 -0.001 0.000 0.283 98 A C -2.400 175.180 177.584 -0.006 0.000 1.127 98 A CA -2.042 49.992 52.037 -0.006 0.000 0.810 98 A CB -0.370 18.627 19.000 -0.004 0.000 1.066 98 A HN 0.671 nan 8.150 nan 0.000 0.492 99 P HA 0.262 nan 4.420 nan 0.000 0.265 99 P C 1.116 178.413 177.300 -0.005 0.000 1.187 99 P CA 1.893 64.990 63.100 -0.005 0.000 0.766 99 P CB 0.740 32.437 31.700 -0.005 0.000 0.820 100 G N 1.126 109.924 108.800 -0.005 0.000 2.279 100 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.223 100 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.223 100 G C 0.412 175.310 174.900 -0.005 0.000 1.015 100 G CA 0.257 45.355 45.100 -0.004 0.000 0.621 100 G HN 0.822 nan 8.290 nan 0.000 0.506 101 T N -0.562 113.989 114.554 -0.005 0.000 2.849 101 T HA 0.692 5.041 4.350 -0.001 0.000 0.284 101 T C 1.748 176.444 174.700 -0.007 0.000 1.004 101 T CA -0.002 62.094 62.100 -0.007 0.000 1.021 101 T CB 1.516 70.379 68.868 -0.008 0.000 1.013 101 T HN 0.268 nan 8.240 nan 0.000 0.527 102 I N 0.527 121.092 120.570 -0.009 0.000 2.142 102 I HA -0.146 4.024 4.170 -0.001 0.000 0.240 102 I C 3.112 179.226 176.117 -0.005 0.000 1.078 102 I CA 1.433 62.729 61.300 -0.007 0.000 1.343 102 I CB -0.298 37.697 38.000 -0.008 0.000 1.046 102 I HN 0.665 nan 8.210 nan 0.000 0.405 103 R N 0.378 120.875 120.500 -0.005 0.000 2.090 103 R HA -0.045 4.295 4.340 -0.001 0.000 0.228 103 R C 2.408 178.702 176.300 -0.009 0.000 1.110 103 R CA 1.194 57.290 56.100 -0.006 0.000 0.973 103 R CB -0.630 29.665 30.300 -0.008 0.000 0.869 103 R HN 0.444 nan 8.270 nan 0.000 0.440 104 G N 0.952 109.746 108.800 -0.009 0.000 2.422 104 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.218 104 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.218 104 G C 0.829 175.724 174.900 -0.008 0.000 1.146 104 G CA 0.962 46.057 45.100 -0.009 0.000 0.769 104 G HN 0.210 nan 8.290 nan 0.000 0.547 105 D N -0.198 120.198 120.400 -0.007 0.000 2.240 105 D HA 0.093 4.732 4.640 -0.001 0.000 0.206 105 D C 2.343 178.640 176.300 -0.005 0.000 0.963 105 D CA 0.532 54.528 54.000 -0.006 0.000 0.863 105 D CB 0.272 41.069 40.800 -0.005 0.000 0.973 105 D HN 0.366 nan 8.370 nan 0.000 0.501 106 L N -0.733 120.487 121.223 -0.005 0.000 2.840 106 L HA 0.394 4.734 4.340 -0.001 0.000 0.249 106 L C 0.647 177.516 176.870 -0.003 0.000 1.119 106 L CA -0.158 54.680 54.840 -0.003 0.000 0.930 106 L CB 0.634 42.693 42.059 -0.000 0.000 1.295 106 L HN -0.190 nan 8.230 nan 0.000 0.534 107 A N 0.234 123.050 122.820 -0.007 0.000 2.324 107 A HA 0.594 4.913 4.320 -0.001 0.000 0.330 107 A C -0.148 177.423 177.584 -0.023 0.000 1.165 107 A CA -0.186 51.843 52.037 -0.013 0.000 0.813 107 A CB 0.839 19.831 19.000 -0.013 0.000 1.197 107 A HN 0.113 nan 8.150 nan 0.000 0.484 108 N N 0.249 118.929 118.700 -0.033 0.000 2.466 108 N HA 0.234 4.973 4.740 -0.001 0.000 0.272 108 N C -1.527 173.951 175.510 -0.054 0.000 1.455 108 N CA -0.018 53.010 53.050 -0.036 0.000 0.875 108 N CB 0.428 38.898 38.487 -0.028 0.000 1.372 108 N HN 0.783 nan 8.380 nan 0.000 0.492 109 D N -1.129 119.227 120.400 -0.072 0.000 2.717 109 D HA 0.202 4.842 4.640 -0.001 0.000 0.223 109 D C 0.329 176.557 176.300 -0.119 0.000 1.240 109 D CA -0.579 53.360 54.000 -0.102 0.000 0.801 109 D CB 1.191 41.910 40.800 -0.135 0.000 1.556 109 D HN -0.039 nan 8.370 nan 0.000 0.462 110 I N 2.296 122.788 120.570 -0.131 0.000 2.546 110 I HA 0.023 4.193 4.170 -0.001 0.000 0.255 110 I C 1.860 177.858 176.117 -0.198 0.000 1.163 110 I CA 0.902 62.114 61.300 -0.147 0.000 1.457 110 I CB 0.071 37.983 38.000 -0.147 0.000 1.092 110 I HN 0.394 nan 8.210 nan 0.000 0.434 111 R N 0.698 121.050 120.500 -0.246 0.000 2.121 111 R HA 0.092 4.431 4.340 -0.001 0.000 0.206 111 R C 0.392 176.417 176.300 -0.459 0.000 1.094 111 R CA 0.152 56.056 56.100 -0.327 0.000 1.055 111 R CB 0.099 30.192 30.300 -0.344 0.000 0.964 111 R HN 0.277 nan 8.270 nan 0.000 0.473 112 E N 2.338 122.220 120.200 -0.530 0.000 1.802 112 E HA 0.003 4.353 4.350 -0.001 0.000 0.265 112 E C -0.704 175.800 176.600 -0.160 0.000 1.168 112 E CA -0.148 55.931 56.400 -0.535 0.000 1.033 112 E CB 0.312 29.735 29.700 -0.462 0.000 1.095 112 E HN 0.424 nan 8.360 nan 0.000 0.436 113 N N 2.930 121.606 118.700 -0.041 0.000 2.238 113 N HA 0.101 4.840 4.740 -0.001 0.000 0.235 113 N C 0.627 176.180 175.510 0.071 0.000 1.209 113 N CA -0.303 52.751 53.050 0.006 0.000 0.879 113 N CB 0.168 38.644 38.487 -0.018 0.000 1.136 113 N HN 0.402 nan 8.380 nan 0.000 0.517 114 L N -1.803 119.500 121.223 0.134 0.000 4.081 114 L HA -0.274 4.066 4.340 -0.001 0.000 0.374 114 L C -0.004 176.939 176.870 0.121 0.000 0.713 114 L CA 1.721 56.637 54.840 0.128 0.000 2.809 114 L CB -1.057 41.042 42.059 0.066 0.000 0.820 114 L HN 0.467 nan 8.230 nan 0.000 0.697 115 I N -1.175 119.464 120.570 0.115 0.000 2.692 115 I HA 0.441 4.611 4.170 -0.001 0.000 0.293 115 I C -0.518 175.684 176.117 0.143 0.000 1.200 115 I CA -0.676 60.686 61.300 0.104 0.000 1.036 115 I CB 1.875 39.907 38.000 0.053 0.000 1.258 115 I HN 0.146 nan 8.210 nan 0.000 0.421 116 H N 6.412 125.527 119.070 0.075 0.000 2.463 116 H HA 0.858 5.413 4.556 -0.001 0.000 0.332 116 H C -1.184 174.191 175.328 0.079 0.000 1.127 116 H CA -0.140 55.975 56.048 0.112 0.000 1.238 116 H CB 1.767 31.601 29.762 0.120 0.000 1.478 116 H HN 0.725 nan 8.280 nan 0.000 0.499 117 A N 3.306 125.707 122.820 -0.699 0.000 2.422 117 A HA 0.467 4.787 4.320 -0.001 0.000 0.302 117 A C -0.574 176.701 177.584 -0.515 0.000 1.041 117 A CA -0.789 50.999 52.037 -0.415 0.000 0.708 117 A CB 1.180 20.065 19.000 -0.192 0.000 1.257 117 A HN 0.778 nan 8.150 nan 0.000 0.414 118 S N 1.198 116.821 115.700 -0.130 0.000 2.558 118 S HA 0.122 4.592 4.470 -0.001 0.000 0.291 118 S C 0.712 175.300 174.600 -0.019 0.000 1.306 118 S CA 0.719 58.940 58.200 0.035 0.000 1.056 118 S CB 0.484 63.750 63.200 0.109 0.000 0.836 118 S HN 0.824 nan 8.310 nan 0.000 0.504 119 D N -0.458 119.958 120.400 0.027 0.000 2.349 119 D HA 0.109 4.748 4.640 -0.001 0.000 0.214 119 D C 0.393 176.707 176.300 0.024 0.000 1.063 119 D CA -0.016 53.994 54.000 0.018 0.000 0.847 119 D CB -0.011 40.814 40.800 0.042 0.000 0.933 119 D HN 0.436 nan 8.370 nan 0.000 0.513 120 S N -1.737 113.982 115.700 0.031 0.000 2.615 120 S HA 0.240 4.709 4.470 -0.001 0.000 0.268 120 S C 0.414 175.034 174.600 0.034 0.000 1.146 120 S CA -0.850 57.367 58.200 0.029 0.000 0.818 120 S CB 1.137 64.355 63.200 0.030 0.000 1.111 120 S HN -0.120 nan 8.310 nan 0.000 0.465 121 E N 0.633 120.851 120.200 0.030 0.000 2.085 121 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 121 E C 0.716 177.340 176.600 0.039 0.000 0.994 121 E CA 1.733 58.153 56.400 0.033 0.000 0.801 121 E CB -0.214 29.503 29.700 0.029 0.000 0.743 121 E HN 0.616 nan 8.360 nan 0.000 0.453 122 D N 0.260 120.681 120.400 0.035 0.000 2.149 122 D HA -0.103 4.537 4.640 -0.001 0.000 0.201 122 D C 2.244 178.570 176.300 0.044 0.000 0.972 122 D CA 1.459 55.480 54.000 0.035 0.000 0.835 122 D CB -0.222 40.594 40.800 0.026 0.000 0.966 122 D HN 0.146 nan 8.370 nan 0.000 0.476 123 S N 0.723 116.452 115.700 0.049 0.000 2.406 123 S HA 0.026 4.496 4.470 -0.001 0.000 0.228 123 S C 2.168 176.822 174.600 0.090 0.000 1.020 123 S CA 0.870 59.107 58.200 0.061 0.000 0.965 123 S CB -0.112 63.128 63.200 0.066 0.000 0.798 123 S HN 0.210 nan 8.310 nan 0.000 0.488 124 A N 1.828 124.701 122.820 0.088 0.000 1.877 124 A HA 0.049 4.369 4.320 -0.001 0.000 0.216 124 A C 2.415 180.066 177.584 0.113 0.000 1.186 124 A CA 1.723 53.824 52.037 0.107 0.000 0.620 124 A CB -1.225 17.822 19.000 0.078 0.000 0.822 124 A HN 0.438 nan 8.150 nan 0.000 0.443 125 V N 0.694 120.659 119.914 0.085 0.000 2.343 125 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 125 V C 2.222 178.372 176.094 0.093 0.000 1.051 125 V CA 2.365 64.714 62.300 0.082 0.000 1.036 125 V CB -0.877 30.980 31.823 0.058 0.000 0.654 125 V HN 0.502 nan 8.190 nan 0.000 0.451 126 D N -0.054 120.393 120.400 0.079 0.000 2.104 126 D HA -0.171 4.468 4.640 -0.001 0.000 0.194 126 D C 2.256 178.620 176.300 0.107 0.000 0.994 126 D CA 1.504 55.545 54.000 0.069 0.000 0.830 126 D CB -0.194 40.631 40.800 0.041 0.000 0.959 126 D HN 0.563 nan 8.370 nan 0.000 0.452 127 E N -0.031 120.265 120.200 0.159 0.000 2.107 127 E HA -0.048 4.301 4.350 -0.001 0.000 0.191 127 E C 2.350 179.197 176.600 0.412 0.000 0.982 127 E CA 0.234 56.810 56.400 0.294 0.000 0.809 127 E CB 0.037 29.933 29.700 0.327 0.000 0.756 127 E HN 0.291 nan 8.360 nan 0.000 0.459 128 I N 1.314 122.077 120.570 0.321 0.000 2.226 128 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 128 I C 2.652 178.976 176.117 0.346 0.000 1.100 128 I CA 1.305 62.829 61.300 0.373 0.000 1.374 128 I CB -0.329 37.808 38.000 0.229 0.000 1.057 128 I HN 0.140 nan 8.210 nan 0.000 0.413 129 S N 0.921 116.745 115.700 0.207 0.000 2.423 129 S HA -0.104 4.366 4.470 -0.001 0.000 0.231 129 S C 1.955 176.600 174.600 0.074 0.000 1.014 129 S CA 0.767 59.050 58.200 0.137 0.000 0.965 129 S CB -0.643 62.606 63.200 0.081 0.000 0.785 129 S HN 0.406 nan 8.310 nan 0.000 0.495 130 I N -0.486 120.098 120.570 0.022 0.000 2.202 130 I HA -0.071 4.098 4.170 -0.001 0.000 0.242 130 I C 2.201 178.107 176.117 -0.352 0.000 1.091 130 I CA 1.419 62.586 61.300 -0.220 0.000 1.368 130 I CB -0.268 37.510 38.000 -0.369 0.000 1.058 130 I HN 0.354 nan 8.210 nan 0.000 0.410 131 W N -0.630 120.649 121.300 -0.035 0.000 2.737 131 W HA 0.088 4.748 4.660 -0.001 0.000 0.262 131 W C 0.491 176.732 176.519 -0.462 0.000 1.282 131 W CA -0.057 57.153 57.345 -0.224 0.000 1.386 131 W CB 0.130 29.438 29.460 -0.254 0.000 1.099 131 W HN -0.121 nan 8.180 nan 0.000 0.621 132 F N 1.273 121.397 119.950 0.290 0.000 2.584 132 F HA 0.337 4.864 4.527 -0.001 0.000 0.328 132 F C -1.851 174.019 175.800 0.115 0.000 1.407 132 F CA -2.366 55.752 58.000 0.196 0.000 1.145 132 F CB -0.593 38.510 39.000 0.172 0.000 1.440 132 F HN -0.369 nan 8.300 nan 0.000 0.580 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.163 63.100 0.105 0.000 0.800 133 P CB 0.000 31.728 31.700 0.046 0.000 0.726