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 3etm_1_B 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 0.000 176.909 176.870 0.065 0.000 1.165 1 L CA 0.000 54.878 54.840 0.063 0.000 0.813 1 L CB 0.000 42.089 42.059 0.051 0.000 0.961 2 Q N 2.880 122.731 119.800 0.085 0.000 2.495 2 Q HA 0.690 5.029 4.340 -0.001 0.000 0.287 2 Q C -1.280 174.766 176.000 0.078 0.000 1.078 2 Q CA -1.098 54.747 55.803 0.071 0.000 0.793 2 Q CB 3.179 31.955 28.738 0.064 0.000 1.459 2 Q HN 0.500 nan 8.270 nan 0.000 0.422 3 R N 0.156 120.692 120.500 0.059 0.000 2.637 3 R HA 0.635 4.974 4.340 -0.001 0.000 0.291 3 R C -0.898 175.434 176.300 0.054 0.000 0.963 3 R CA -0.413 55.721 56.100 0.057 0.000 0.901 3 R CB 2.242 32.564 30.300 0.037 0.000 1.160 3 R HN 0.449 nan 8.270 nan 0.000 0.457 4 T N 2.074 116.663 114.554 0.059 0.000 2.906 4 T HA 0.368 4.717 4.350 -0.001 0.000 0.295 4 T C -1.525 173.240 174.700 0.108 0.000 1.061 4 T CA -0.691 61.449 62.100 0.066 0.000 1.000 4 T CB 1.222 70.096 68.868 0.009 0.000 1.103 4 T HN 0.223 nan 8.240 nan 0.000 0.486 5 L N 5.156 126.469 121.223 0.149 0.000 2.272 5 L HA 0.720 5.059 4.340 -0.001 0.000 0.289 5 L C -1.217 175.779 176.870 0.209 0.000 1.032 5 L CA -0.436 54.522 54.840 0.197 0.000 0.810 5 L CB 0.947 43.178 42.059 0.286 0.000 1.205 5 L HN 0.466 nan 8.230 nan 0.000 0.422 6 V N 6.352 126.370 119.914 0.174 0.000 2.555 6 V HA 0.487 4.606 4.120 -0.001 0.000 0.302 6 V C 0.067 176.189 176.094 0.045 0.000 1.038 6 V CA -0.667 61.734 62.300 0.169 0.000 0.887 6 V CB 2.196 34.182 31.823 0.271 0.000 0.991 6 V HN 0.616 nan 8.190 nan 0.000 0.434 7 L N 5.157 126.392 121.223 0.019 0.000 2.322 7 L HA 0.567 4.906 4.340 -0.001 0.000 0.281 7 L C -0.685 176.184 176.870 -0.001 0.000 1.014 7 L CA -0.744 54.006 54.840 -0.149 0.000 0.815 7 L CB 1.746 43.570 42.059 -0.392 0.000 1.247 7 L HN 0.372 nan 8.230 nan 0.000 0.421 8 I N 3.335 123.921 120.570 0.027 0.000 2.337 8 I HA 0.226 4.396 4.170 -0.001 0.000 0.291 8 I C 0.511 176.699 176.117 0.118 0.000 1.046 8 I CA -0.199 61.150 61.300 0.083 0.000 1.324 8 I CB 0.653 38.708 38.000 0.091 0.000 1.409 8 I HN 0.599 nan 8.210 nan 0.000 0.494 9 K N 7.616 128.079 120.400 0.106 0.000 2.107 9 K HA 0.279 4.599 4.320 -0.001 0.000 0.251 9 K C -1.530 175.149 176.600 0.130 0.000 1.012 9 K CA -1.366 54.957 56.287 0.060 0.000 0.920 9 K CB 0.532 33.112 32.500 0.133 0.000 1.033 9 K HN 0.183 nan 8.250 nan 0.000 0.478 10 P HA -0.188 nan 4.420 nan 0.000 0.220 10 P C 0.410 177.838 177.300 0.213 0.000 1.148 10 P CA 1.255 64.362 63.100 0.010 0.000 0.803 10 P CB 0.088 31.603 31.700 -0.309 0.000 0.782 11 D N -0.287 120.298 120.400 0.308 0.000 2.219 11 D HA -0.123 4.516 4.640 -0.001 0.000 0.205 11 D C 1.742 178.159 176.300 0.195 0.000 0.970 11 D CA 1.315 55.501 54.000 0.311 0.000 0.851 11 D CB -1.070 39.936 40.800 0.343 0.000 0.943 11 D HN 0.104 nan 8.370 nan 0.000 0.488 12 A N 0.176 123.096 122.820 0.167 0.000 1.902 12 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 12 A C 2.043 179.605 177.584 -0.035 0.000 1.181 12 A CA 0.902 52.956 52.037 0.027 0.000 0.623 12 A CB -1.019 17.946 19.000 -0.058 0.000 0.818 12 A HN 0.189 nan 8.150 nan 0.000 0.443 13 F N -0.184 119.806 119.950 0.067 0.000 2.113 13 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 13 F C 2.374 178.211 175.800 0.062 0.000 1.103 13 F CA 1.632 59.675 58.000 0.071 0.000 1.248 13 F CB -0.464 38.586 39.000 0.084 0.000 0.999 13 F HN 0.312 nan 8.300 nan 0.000 0.475 14 E N 0.819 121.168 120.200 0.248 0.000 2.118 14 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 14 E C 1.695 178.359 176.600 0.106 0.000 0.992 14 E CA 1.477 57.973 56.400 0.159 0.000 0.804 14 E CB -0.120 29.669 29.700 0.148 0.000 0.741 14 E HN 0.274 nan 8.360 nan 0.000 0.458 15 R N -0.524 120.028 120.500 0.086 0.000 2.359 15 R HA 0.262 4.601 4.340 -0.001 0.000 0.231 15 R C -0.157 176.157 176.300 0.024 0.000 0.913 15 R CA 0.594 56.723 56.100 0.049 0.000 1.075 15 R CB 0.360 30.685 30.300 0.042 0.000 1.087 15 R HN -0.043 nan 8.270 nan 0.000 0.515 16 S N 0.718 116.430 115.700 0.019 0.000 3.706 16 S HA -0.129 4.340 4.470 -0.001 0.000 0.363 16 S C 0.331 174.905 174.600 -0.044 0.000 0.999 16 S CA 0.451 58.644 58.200 -0.013 0.000 1.143 16 S CB -1.199 62.005 63.200 0.007 0.000 0.902 16 S HN 0.411 nan 8.310 nan 0.000 0.476 17 L N -0.531 120.647 121.223 -0.074 0.000 3.014 17 L HA 0.194 4.533 4.340 -0.001 0.000 0.263 17 L C 1.736 178.537 176.870 -0.114 0.000 1.207 17 L CA -0.099 54.700 54.840 -0.069 0.000 1.017 17 L CB 0.366 42.403 42.059 -0.037 0.000 1.360 17 L HN 0.311 nan 8.230 nan 0.000 0.560 18 V N 0.572 120.363 119.914 -0.204 0.000 2.261 18 V HA -0.287 3.832 4.120 -0.001 0.000 0.246 18 V C 2.684 178.704 176.094 -0.122 0.000 1.047 18 V CA 2.243 64.385 62.300 -0.264 0.000 1.015 18 V CB -0.560 30.976 31.823 -0.478 0.000 0.642 18 V HN 0.559 nan 8.190 nan 0.000 0.446 19 A N -0.074 122.693 122.820 -0.088 0.000 1.969 19 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 19 A C 2.169 179.739 177.584 -0.024 0.000 1.169 19 A CA 1.828 53.842 52.037 -0.039 0.000 0.635 19 A CB -0.487 18.495 19.000 -0.029 0.000 0.810 19 A HN 0.590 nan 8.150 nan 0.000 0.445 20 E N 0.538 120.718 120.200 -0.032 0.000 2.085 20 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 20 E C 1.611 178.201 176.600 -0.017 0.000 0.994 20 E CA 1.829 58.216 56.400 -0.022 0.000 0.801 20 E CB -0.395 29.291 29.700 -0.023 0.000 0.743 20 E HN 0.648 nan 8.360 nan 0.000 0.453 21 I N -0.275 120.281 120.570 -0.023 0.000 2.193 21 I HA -0.212 3.957 4.170 -0.001 0.000 0.240 21 I C 2.565 178.681 176.117 -0.001 0.000 1.084 21 I CA 1.092 62.383 61.300 -0.015 0.000 1.365 21 I CB -0.291 37.700 38.000 -0.015 0.000 1.064 21 I HN 0.153 nan 8.210 nan 0.000 0.410 22 M N 0.480 120.093 119.600 0.023 0.000 2.144 22 M HA -0.170 4.309 4.480 -0.001 0.000 0.260 22 M C 2.331 178.661 176.300 0.050 0.000 1.067 22 M CA 2.050 57.396 55.300 0.076 0.000 1.095 22 M CB -0.918 31.742 32.600 0.100 0.000 1.365 22 M HN 0.423 nan 8.290 nan 0.000 0.406 23 G N 0.075 108.890 108.800 0.023 0.000 2.408 23 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.217 23 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.217 23 G C 1.629 176.533 174.900 0.006 0.000 1.150 23 G CA 0.507 45.617 45.100 0.017 0.000 0.776 23 G HN 0.395 nan 8.290 nan 0.000 0.542 24 R N -0.224 120.272 120.500 -0.006 0.000 2.092 24 R HA 0.105 4.445 4.340 -0.001 0.000 0.231 24 R C 2.487 178.778 176.300 -0.015 0.000 1.119 24 R CA 0.938 57.031 56.100 -0.012 0.000 0.970 24 R CB -0.283 30.006 30.300 -0.019 0.000 0.864 24 R HN 0.390 nan 8.270 nan 0.000 0.440 25 I N 0.215 120.752 120.570 -0.054 0.000 2.353 25 I HA -0.191 3.979 4.170 -0.001 0.000 0.248 25 I C 2.451 178.568 176.117 0.001 0.000 1.119 25 I CA 1.040 62.275 61.300 -0.109 0.000 1.417 25 I CB -0.225 37.504 38.000 -0.452 0.000 1.078 25 I HN 0.234 nan 8.210 nan 0.000 0.421 26 E N 1.671 121.884 120.200 0.022 0.000 2.077 26 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 26 E C 2.021 178.637 176.600 0.026 0.000 0.989 26 E CA 1.304 57.741 56.400 0.062 0.000 0.800 26 E CB 0.130 29.873 29.700 0.070 0.000 0.746 26 E HN 0.361 nan 8.360 nan 0.000 0.452 27 K N 0.089 120.496 120.400 0.012 0.000 2.362 27 K HA -0.124 4.195 4.320 -0.001 0.000 0.200 27 K C 1.825 178.410 176.600 -0.026 0.000 1.046 27 K CA 0.852 57.135 56.287 -0.006 0.000 0.952 27 K CB 0.075 32.572 32.500 -0.004 0.000 0.753 27 K HN -0.127 nan 8.250 nan 0.000 0.466 28 K N 0.995 121.386 120.400 -0.016 0.000 2.444 28 K HA 0.009 4.329 4.320 -0.001 0.000 0.193 28 K C -0.022 176.425 176.600 -0.255 0.000 1.024 28 K CA 0.363 56.612 56.287 -0.064 0.000 1.077 28 K CB -0.191 32.360 32.500 0.085 0.000 0.833 28 K HN 0.162 nan 8.250 nan 0.000 0.517 29 N N -0.868 117.729 118.700 -0.172 0.000 2.882 29 N HA -0.186 4.554 4.740 -0.001 0.000 0.249 29 N C -1.185 174.151 175.510 -0.289 0.000 1.079 29 N CA -0.062 52.862 53.050 -0.209 0.000 0.800 29 N CB -1.140 37.209 38.487 -0.229 0.000 1.124 29 N HN 0.074 nan 8.380 nan 0.000 0.557 30 F N 1.474 121.417 119.950 -0.012 0.000 2.399 30 F HA 0.350 4.876 4.527 -0.001 0.000 0.342 30 F C 0.994 176.878 175.800 0.141 0.000 1.106 30 F CA -0.025 57.995 58.000 0.033 0.000 1.196 30 F CB 0.764 39.725 39.000 -0.065 0.000 1.163 30 F HN -0.241 nan 8.300 nan 0.000 0.547 31 K N 4.266 124.879 120.400 0.356 0.000 2.185 31 K HA 0.432 4.752 4.320 -0.001 0.000 0.269 31 K C -0.414 176.325 176.600 0.231 0.000 0.987 31 K CA -0.482 55.950 56.287 0.241 0.000 0.865 31 K CB 1.836 34.411 32.500 0.125 0.000 1.090 31 K HN 0.557 nan 8.250 nan 0.000 0.450 32 I N 2.802 123.442 120.570 0.116 0.000 2.533 32 I HA -0.088 4.082 4.170 -0.001 0.000 0.284 32 I C 1.547 177.612 176.117 -0.087 0.000 1.109 32 I CA -0.034 61.200 61.300 -0.109 0.000 1.412 32 I CB 0.538 38.464 38.000 -0.124 0.000 1.396 32 I HN 0.420 nan 8.210 nan 0.000 0.543 33 V N 1.035 120.858 119.914 -0.151 0.000 3.572 33 V HA 0.338 4.458 4.120 -0.001 0.000 0.260 33 V C 0.540 176.513 176.094 -0.202 0.000 1.324 33 V CA 0.248 62.471 62.300 -0.128 0.000 1.068 33 V CB 0.417 32.186 31.823 -0.090 0.000 0.837 33 V HN 0.635 nan 8.190 nan 0.000 0.450 34 S N 0.826 116.329 115.700 -0.328 0.000 2.556 34 S HA 0.856 5.325 4.470 -0.001 0.000 0.271 34 S C -0.960 173.451 174.600 -0.314 0.000 1.135 34 S CA -0.398 57.534 58.200 -0.446 0.000 0.858 34 S CB 2.358 64.922 63.200 -1.060 0.000 1.114 34 S HN 0.541 nan 8.310 nan 0.000 0.468 35 M N 2.358 121.962 119.600 0.006 0.000 2.373 35 M HA 0.503 4.982 4.480 -0.001 0.000 0.290 35 M C -2.406 174.088 176.300 0.324 0.000 1.143 35 M CA -0.272 55.160 55.300 0.220 0.000 0.949 35 M CB 1.736 34.371 32.600 0.058 0.000 1.756 35 M HN 0.651 nan 8.290 nan 0.000 0.494 36 K N 3.584 124.176 120.400 0.320 0.000 2.482 36 K HA 0.485 4.804 4.320 -0.001 0.000 0.251 36 K C -2.148 174.441 176.600 -0.018 0.000 0.936 36 K CA -0.581 55.722 56.287 0.027 0.000 0.791 36 K CB 1.854 34.210 32.500 -0.240 0.000 1.213 36 K HN 0.653 nan 8.250 nan 0.000 0.428 37 F N 4.101 123.921 119.950 -0.217 0.000 2.404 37 F HA 0.466 4.992 4.527 -0.001 0.000 0.345 37 F C -1.390 174.228 175.800 -0.302 0.000 1.110 37 F CA -0.351 57.576 58.000 -0.121 0.000 1.130 37 F CB 0.608 39.580 39.000 -0.047 0.000 1.129 37 F HN 0.450 nan 8.300 nan 0.000 0.500 38 W N 5.618 126.386 121.300 -0.886 0.000 2.362 38 W HA 0.325 4.984 4.660 -0.001 0.000 0.316 38 W C 1.067 176.930 176.519 -1.093 0.000 1.024 38 W CA -0.566 56.348 57.345 -0.718 0.000 1.270 38 W CB 1.428 30.668 29.460 -0.368 0.000 1.273 38 W HN 0.639 nan 8.180 nan 0.000 0.424 39 S N 1.295 116.611 115.700 -0.641 0.000 2.399 39 S HA -0.114 4.356 4.470 -0.001 0.000 0.231 39 S C 0.604 175.049 174.600 -0.259 0.000 1.022 39 S CA 0.927 58.883 58.200 -0.408 0.000 0.983 39 S CB 0.130 63.306 63.200 -0.040 0.000 0.803 39 S HN 0.474 nan 8.310 nan 0.000 0.480 40 K N 0.452 120.768 120.400 -0.141 0.000 2.651 40 K HA 0.545 4.865 4.320 -0.001 0.000 0.259 40 K C -1.204 175.385 176.600 -0.019 0.000 1.017 40 K CA -0.348 55.878 56.287 -0.102 0.000 0.897 40 K CB 1.564 34.019 32.500 -0.074 0.000 1.262 40 K HN 0.244 nan 8.250 nan 0.000 0.460 41 A N 4.683 127.452 122.820 -0.084 0.000 2.462 41 A HA 0.382 4.702 4.320 -0.001 0.000 0.243 41 A C -2.320 175.180 177.584 -0.140 0.000 1.076 41 A CA -0.929 51.012 52.037 -0.159 0.000 0.773 41 A CB -0.324 18.481 19.000 -0.325 0.000 1.010 41 A HN 0.457 nan 8.150 nan 0.000 0.493 42 P HA 0.151 nan 4.420 nan 0.000 0.268 42 P C 0.772 177.978 177.300 -0.158 0.000 1.204 42 P CA -0.194 62.832 63.100 -0.123 0.000 0.768 42 P CB 0.591 32.220 31.700 -0.118 0.000 0.842 43 R N 4.549 124.985 120.500 -0.106 0.000 2.119 43 R HA -0.245 4.094 4.340 -0.001 0.000 0.246 43 R C 1.842 178.084 176.300 -0.096 0.000 1.146 43 R CA 2.392 58.436 56.100 -0.093 0.000 0.962 43 R CB -0.707 29.557 30.300 -0.060 0.000 0.863 43 R HN 0.566 nan 8.270 nan 0.000 0.442 44 N N 0.344 118.982 118.700 -0.103 0.000 2.244 44 N HA -0.173 4.567 4.740 -0.001 0.000 0.183 44 N C 1.803 177.212 175.510 -0.168 0.000 1.016 44 N CA 1.545 54.537 53.050 -0.096 0.000 0.866 44 N CB -0.520 37.917 38.487 -0.084 0.000 0.980 44 N HN 0.349 nan 8.380 nan 0.000 0.430 45 L N 0.123 121.168 121.223 -0.297 0.000 2.046 45 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 45 L C 2.300 178.915 176.870 -0.423 0.000 1.077 45 L CA 0.786 55.304 54.840 -0.537 0.000 0.747 45 L CB -0.306 41.196 42.059 -0.928 0.000 0.896 45 L HN 0.087 nan 8.230 nan 0.000 0.432 46 I N 0.041 120.468 120.570 -0.239 0.000 2.202 46 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 46 I C 2.468 178.651 176.117 0.110 0.000 1.091 46 I CA 1.495 62.776 61.300 -0.031 0.000 1.368 46 I CB -1.000 36.988 38.000 -0.020 0.000 1.058 46 I HN 0.343 nan 8.210 nan 0.000 0.410 47 E N 0.178 120.424 120.200 0.077 0.000 2.106 47 E HA -0.282 4.067 4.350 -0.001 0.000 0.192 47 E C 2.075 178.822 176.600 0.244 0.000 0.984 47 E CA 1.125 57.681 56.400 0.260 0.000 0.806 47 E CB -0.113 29.727 29.700 0.234 0.000 0.750 47 E HN 0.498 nan 8.360 nan 0.000 0.458 48 Q N 0.484 120.320 119.800 0.060 0.000 2.079 48 Q HA -0.226 4.113 4.340 -0.001 0.000 0.200 48 Q C 2.005 178.002 176.000 -0.005 0.000 0.974 48 Q CA 1.772 57.572 55.803 -0.004 0.000 0.840 48 Q CB -0.266 28.405 28.738 -0.112 0.000 0.898 48 Q HN 0.345 nan 8.270 nan 0.000 0.430 49 H N -1.064 117.916 119.070 -0.149 0.000 2.353 49 H HA -0.177 4.378 4.556 -0.001 0.000 0.298 49 H C 0.283 175.508 175.328 -0.173 0.000 1.103 49 H CA 2.159 58.079 56.048 -0.212 0.000 1.293 49 H CB -0.037 29.555 29.762 -0.284 0.000 1.372 49 H HN 0.450 nan 8.280 nan 0.000 0.501 50 Y N 0.527 120.974 120.300 0.245 0.000 2.708 50 Y HA 0.107 4.656 4.550 -0.001 0.000 0.287 50 Y C 1.719 177.863 175.900 0.407 0.000 1.145 50 Y CA -0.369 57.956 58.100 0.375 0.000 1.249 50 Y CB 0.297 39.017 38.460 0.434 0.000 1.152 50 Y HN 0.308 nan 8.280 nan 0.000 0.532 51 K N -0.512 120.065 120.400 0.295 0.000 2.211 51 K HA -0.226 4.093 4.320 -0.001 0.000 0.204 51 K C 1.099 177.713 176.600 0.024 0.000 1.047 51 K CA 1.848 58.210 56.287 0.125 0.000 0.935 51 K CB 0.049 32.573 32.500 0.040 0.000 0.728 51 K HN 0.109 nan 8.250 nan 0.000 0.452 52 E N 0.776 121.014 120.200 0.063 0.000 2.265 52 E HA -0.117 4.232 4.350 -0.001 0.000 0.196 52 E C 1.149 177.618 176.600 -0.218 0.000 0.996 52 E CA 0.981 57.321 56.400 -0.101 0.000 0.832 52 E CB -0.091 29.516 29.700 -0.155 0.000 0.756 52 E HN 0.532 nan 8.360 nan 0.000 0.491 53 H N -1.390 117.720 119.070 0.066 0.000 2.549 53 H HA 0.176 4.731 4.556 -0.001 0.000 0.279 53 H C 1.717 176.834 175.328 -0.352 0.000 1.018 53 H CA 0.742 56.809 56.048 0.032 0.000 1.175 53 H CB 0.400 30.378 29.762 0.359 0.000 1.485 53 H HN 0.148 nan 8.280 nan 0.000 0.543 54 S N 0.780 116.102 115.700 -0.630 0.000 2.419 54 S HA -0.122 4.347 4.470 -0.001 0.000 0.233 54 S C 1.341 175.475 174.600 -0.777 0.000 1.016 54 S CA 0.978 58.311 58.200 -1.444 0.000 0.974 54 S CB 0.089 62.748 63.200 -0.903 0.000 0.786 54 S HN 0.264 nan 8.310 nan 0.000 0.492 55 E N 0.847 120.802 120.200 -0.409 0.000 2.476 55 E HA 0.254 4.603 4.350 -0.001 0.000 0.196 55 E C -0.014 176.461 176.600 -0.210 0.000 1.029 55 E CA 0.021 56.273 56.400 -0.247 0.000 0.896 55 E CB -0.020 29.575 29.700 -0.175 0.000 1.012 55 E HN 0.585 nan 8.360 nan 0.000 0.475 56 Q N 0.498 120.130 119.800 -0.281 0.000 2.306 56 Q HA 0.140 4.480 4.340 -0.001 0.000 0.241 56 Q C 1.415 177.204 176.000 -0.352 0.000 0.948 56 Q CA -0.014 55.553 55.803 -0.393 0.000 0.886 56 Q CB 1.441 29.710 28.738 -0.783 0.000 1.227 56 Q HN 0.105 nan 8.270 nan 0.000 0.457 57 S N 0.861 116.405 115.700 -0.261 0.000 2.419 57 S HA -0.204 4.265 4.470 -0.001 0.000 0.233 57 S C 1.461 176.043 174.600 -0.029 0.000 1.016 57 S CA 1.653 59.803 58.200 -0.084 0.000 0.974 57 S CB -0.503 62.703 63.200 0.009 0.000 0.786 57 S HN 0.695 nan 8.310 nan 0.000 0.492 58 Y N -1.097 119.258 120.300 0.091 0.000 2.466 58 Y HA 0.463 5.012 4.550 -0.001 0.000 0.272 58 Y C 1.631 177.577 175.900 0.078 0.000 1.169 58 Y CA -1.423 56.710 58.100 0.056 0.000 1.285 58 Y CB -0.946 37.522 38.460 0.014 0.000 1.078 58 Y HN 0.194 nan 8.280 nan 0.000 0.523 59 F N 2.182 122.044 119.950 -0.147 0.000 2.069 59 F HA -0.260 4.266 4.527 -0.001 0.000 0.298 59 F C 1.757 177.576 175.800 0.030 0.000 1.113 59 F CA 2.019 59.995 58.000 -0.040 0.000 1.214 59 F CB -0.152 38.798 39.000 -0.083 0.000 0.978 59 F HN 0.070 nan 8.300 nan 0.000 0.474 60 N N 0.583 119.291 118.700 0.014 0.000 2.188 60 N HA -0.163 4.576 4.740 -0.001 0.000 0.184 60 N C 1.375 176.841 175.510 -0.073 0.000 1.018 60 N CA 1.542 54.549 53.050 -0.073 0.000 0.858 60 N CB -0.646 37.858 38.487 0.029 0.000 0.989 60 N HN 0.343 nan 8.380 nan 0.000 0.426 61 D N 0.393 120.791 120.400 -0.004 0.000 2.117 61 D HA -0.086 4.554 4.640 -0.001 0.000 0.198 61 D C 2.020 178.334 176.300 0.023 0.000 0.982 61 D CA 0.296 54.306 54.000 0.017 0.000 0.828 61 D CB -0.329 40.494 40.800 0.038 0.000 0.967 61 D HN 0.115 nan 8.370 nan 0.000 0.464 62 L N 0.686 121.908 121.223 -0.002 0.000 2.012 62 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 62 L C 2.153 178.983 176.870 -0.066 0.000 1.073 62 L CA 1.716 56.540 54.840 -0.026 0.000 0.748 62 L CB -0.741 41.248 42.059 -0.117 0.000 0.891 62 L HN 0.053 nan 8.230 nan 0.000 0.431 63 C N -0.157 119.001 119.300 -0.237 0.000 2.446 63 C HA -0.110 4.350 4.460 -0.001 0.000 0.277 63 C C 2.360 177.283 174.990 -0.112 0.000 1.275 63 C CA 0.632 59.514 59.018 -0.227 0.000 1.727 63 C CB -1.138 26.354 27.740 -0.413 0.000 2.010 63 C HN 0.593 nan 8.230 nan 0.000 0.486 64 D N 0.254 120.612 120.400 -0.069 0.000 2.104 64 D HA -0.153 4.486 4.640 -0.001 0.000 0.194 64 D C 1.751 178.069 176.300 0.029 0.000 0.994 64 D CA 1.213 55.202 54.000 -0.018 0.000 0.830 64 D CB -0.633 40.171 40.800 0.008 0.000 0.959 64 D HN 0.584 nan 8.370 nan 0.000 0.452 65 F N 0.788 120.697 119.950 -0.068 0.000 2.126 65 F HA -0.217 4.310 4.527 -0.001 0.000 0.299 65 F C 2.122 177.896 175.800 -0.043 0.000 1.096 65 F CA 1.154 59.124 58.000 -0.049 0.000 1.255 65 F CB -0.022 38.946 39.000 -0.054 0.000 0.997 65 F HN -0.174 nan 8.300 nan 0.000 0.479 66 M N 0.738 120.137 119.600 -0.335 0.000 2.460 66 M HA -0.031 4.448 4.480 -0.001 0.000 0.263 66 M C 1.793 177.907 176.300 -0.311 0.000 1.071 66 M CA 1.088 56.130 55.300 -0.429 0.000 1.096 66 M CB -0.956 31.558 32.600 -0.144 0.000 1.408 66 M HN 0.320 nan 8.290 nan 0.000 0.463 67 V N -2.863 116.923 119.914 -0.214 0.000 3.483 67 V HA 0.167 4.286 4.120 -0.001 0.000 0.301 67 V C 1.667 177.675 176.094 -0.143 0.000 1.389 67 V CA 0.688 62.889 62.300 -0.165 0.000 1.101 67 V CB -0.823 30.931 31.823 -0.114 0.000 0.971 67 V HN 0.405 nan 8.190 nan 0.000 0.434 68 S N -0.126 115.481 115.700 -0.155 0.000 2.603 68 S HA 0.545 5.014 4.470 -0.001 0.000 0.220 68 S C 0.873 175.418 174.600 -0.092 0.000 0.967 68 S CA 0.565 58.715 58.200 -0.084 0.000 0.920 68 S CB -0.126 63.069 63.200 -0.007 0.000 0.773 68 S HN 1.304 nan 8.310 nan 0.000 0.529 69 G N 0.386 109.090 108.800 -0.161 0.000 2.495 69 G HA2 0.539 4.499 3.960 -0.001 0.000 0.294 69 G HA3 0.539 4.499 3.960 -0.001 0.000 0.294 69 G C -3.610 171.112 174.900 -0.296 0.000 1.397 69 G CA -1.170 43.829 45.100 -0.168 0.000 0.790 69 G HN 0.075 nan 8.290 nan 0.000 0.486 70 P HA 0.496 nan 4.420 nan 0.000 0.272 70 P C -0.177 176.718 177.300 -0.675 0.000 1.240 70 P CA -0.275 62.371 63.100 -0.758 0.000 0.791 70 P CB 0.815 31.805 31.700 -1.183 0.000 0.978 71 I N -2.440 117.842 120.570 -0.481 0.000 2.969 71 I HA 0.628 4.798 4.170 -0.001 0.000 0.307 71 I C -1.206 174.944 176.117 0.055 0.000 1.149 71 I CA -1.441 59.782 61.300 -0.128 0.000 1.008 71 I CB 2.266 40.116 38.000 -0.249 0.000 1.232 71 I HN 0.078 nan 8.210 nan 0.000 0.435 72 I N 2.994 123.707 120.570 0.239 0.000 2.406 72 I HA 0.349 4.519 4.170 -0.001 0.000 0.290 72 I C -0.093 176.066 176.117 0.069 0.000 0.999 72 I CA -0.496 60.963 61.300 0.265 0.000 1.124 72 I CB 2.219 40.427 38.000 0.346 0.000 1.289 72 I HN 0.741 nan 8.210 nan 0.000 0.441 73 S N 7.088 122.853 115.700 0.107 0.000 2.462 73 S HA 0.814 5.283 4.470 -0.001 0.000 0.294 73 S C -0.669 174.085 174.600 0.258 0.000 1.144 73 S CA -0.611 57.568 58.200 -0.036 0.000 1.088 73 S CB 1.107 64.167 63.200 -0.233 0.000 1.009 73 S HN 0.459 nan 8.310 nan 0.000 0.484 74 I N 2.259 122.912 120.570 0.138 0.000 2.619 74 I HA 0.390 4.560 4.170 -0.001 0.000 0.292 74 I C -1.057 174.983 176.117 -0.128 0.000 1.100 74 I CA -1.185 60.089 61.300 -0.042 0.000 1.043 74 I CB 2.418 40.242 38.000 -0.293 0.000 1.239 74 I HN 0.397 nan 8.210 nan 0.000 0.420 75 V N 5.954 125.682 119.914 -0.309 0.000 2.370 75 V HA 0.352 4.471 4.120 -0.001 0.000 0.279 75 V C -0.765 175.147 176.094 -0.303 0.000 1.029 75 V CA -0.492 61.659 62.300 -0.249 0.000 0.870 75 V CB 0.792 32.419 31.823 -0.327 0.000 0.984 75 V HN 0.438 nan 8.190 nan 0.000 0.451 76 Y N 2.778 123.058 120.300 -0.033 0.000 2.387 76 Y HA 0.562 5.112 4.550 -0.000 0.000 0.330 76 Y C 0.403 176.312 175.900 0.015 0.000 1.133 76 Y CA -0.390 57.703 58.100 -0.011 0.000 1.152 76 Y CB 1.760 40.176 38.460 -0.073 0.000 1.215 76 Y HN 0.619 nan 8.280 nan 0.000 0.466 77 E N 1.491 121.859 120.200 0.279 0.000 2.248 77 E HA 0.715 5.064 4.350 -0.001 0.000 0.267 77 E C -0.870 175.937 176.600 0.345 0.000 0.877 77 E CA -0.662 55.871 56.400 0.221 0.000 0.759 77 E CB 1.855 31.628 29.700 0.122 0.000 1.182 77 E HN 0.868 nan 8.360 nan 0.000 0.418 78 G N 1.153 110.143 108.800 0.317 0.000 2.328 78 G HA2 0.119 4.079 3.960 -0.001 0.000 0.295 78 G HA3 0.119 4.079 3.960 -0.001 0.000 0.295 78 G C -1.029 174.025 174.900 0.258 0.000 1.413 78 G CA -0.549 44.741 45.100 0.317 0.000 0.817 78 G HN 0.376 nan 8.290 nan 0.000 0.546 79 T N 0.599 115.245 114.554 0.154 0.000 2.817 79 T HA 0.355 4.704 4.350 -0.001 0.000 0.295 79 T C 0.578 175.384 174.700 0.177 0.000 0.958 79 T CA 1.385 63.556 62.100 0.118 0.000 1.157 79 T CB -0.247 68.650 68.868 0.048 0.000 0.898 79 T HN 0.667 nan 8.240 nan 0.000 0.536 80 D N 2.758 123.237 120.400 0.133 0.000 2.751 80 D HA -0.229 4.410 4.640 -0.001 0.000 0.233 80 D C 1.185 177.570 176.300 0.141 0.000 1.149 80 D CA 0.804 54.873 54.000 0.115 0.000 0.682 80 D CB -1.159 39.697 40.800 0.093 0.000 1.068 80 D HN 0.766 nan 8.370 nan 0.000 0.429 81 A N -0.169 122.743 122.820 0.155 0.000 1.948 81 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 81 A C 2.370 179.844 177.584 -0.183 0.000 1.177 81 A CA 1.555 53.554 52.037 -0.063 0.000 0.636 81 A CB -0.299 18.671 19.000 -0.051 0.000 0.815 81 A HN 0.485 nan 8.150 nan 0.000 0.449 82 I N 0.404 120.938 120.570 -0.060 0.000 2.113 82 I HA -0.268 3.902 4.170 -0.001 0.000 0.238 82 I C 2.972 179.052 176.117 -0.062 0.000 1.070 82 I CA 1.788 63.054 61.300 -0.058 0.000 1.332 82 I CB -0.403 37.592 38.000 -0.009 0.000 1.044 82 I HN 0.506 nan 8.210 nan 0.000 0.402 83 S N 0.716 116.402 115.700 -0.023 0.000 2.383 83 S HA -0.159 4.311 4.470 -0.001 0.000 0.227 83 S C 1.964 176.552 174.600 -0.020 0.000 1.026 83 S CA 0.856 59.047 58.200 -0.014 0.000 0.981 83 S CB -0.416 62.790 63.200 0.009 0.000 0.818 83 S HN 0.354 nan 8.310 nan 0.000 0.472 84 K N 0.847 121.243 120.400 -0.008 0.000 2.097 84 K HA 0.147 4.467 4.320 -0.001 0.000 0.205 84 K C 2.015 178.574 176.600 -0.068 0.000 1.050 84 K CA 1.533 57.836 56.287 0.026 0.000 0.938 84 K CB -0.329 32.294 32.500 0.205 0.000 0.718 84 K HN 0.428 nan 8.250 nan 0.000 0.442 85 I N 0.558 120.996 120.570 -0.219 0.000 2.500 85 I HA -0.168 4.002 4.170 -0.001 0.000 0.252 85 I C 2.237 178.265 176.117 -0.149 0.000 1.142 85 I CA 0.488 61.629 61.300 -0.265 0.000 1.451 85 I CB -0.048 37.692 38.000 -0.433 0.000 1.093 85 I HN 0.091 nan 8.210 nan 0.000 0.430 86 R N 0.741 121.173 120.500 -0.113 0.000 2.091 86 R HA -0.196 4.144 4.340 -0.001 0.000 0.238 86 R C 2.285 178.554 176.300 -0.051 0.000 1.136 86 R CA 1.312 57.366 56.100 -0.076 0.000 0.959 86 R CB -0.725 29.542 30.300 -0.055 0.000 0.856 86 R HN 0.251 nan 8.270 nan 0.000 0.437 87 R N 0.697 121.174 120.500 -0.038 0.000 2.081 87 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 87 R C 2.133 178.420 176.300 -0.022 0.000 1.131 87 R CA 1.051 57.139 56.100 -0.020 0.000 0.960 87 R CB -0.620 29.678 30.300 -0.003 0.000 0.856 87 R HN 0.040 nan 8.270 nan 0.000 0.436 88 L N 1.128 122.331 121.223 -0.032 0.000 2.042 88 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 88 L C 2.463 179.311 176.870 -0.037 0.000 1.076 88 L CA 1.979 56.800 54.840 -0.032 0.000 0.749 88 L CB -1.061 40.969 42.059 -0.049 0.000 0.893 88 L HN 0.422 nan 8.230 nan 0.000 0.432 89 Q N -0.458 119.313 119.800 -0.049 0.000 2.061 89 Q HA 0.005 4.344 4.340 -0.001 0.000 0.204 89 Q C 0.813 176.798 176.000 -0.026 0.000 0.984 89 Q CA 1.128 56.906 55.803 -0.042 0.000 0.846 89 Q CB -0.019 28.686 28.738 -0.054 0.000 0.902 89 Q HN 0.507 nan 8.270 nan 0.000 0.421 90 G N 0.916 109.702 108.800 -0.023 0.000 2.699 90 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.686 90 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.686 90 G C -0.971 173.921 174.900 -0.013 0.000 1.301 90 G CA -0.245 44.845 45.100 -0.016 0.000 0.816 90 G HN 0.496 nan 8.290 nan 0.000 0.595 91 N N -0.137 118.557 118.700 -0.010 0.000 2.454 91 N HA 0.138 4.877 4.740 -0.001 0.000 0.254 91 N C 2.027 177.529 175.510 -0.013 0.000 1.228 91 N CA 0.801 53.846 53.050 -0.008 0.000 0.900 91 N CB 0.627 39.109 38.487 -0.007 0.000 1.089 91 N HN 0.639 nan 8.380 nan 0.000 0.449 92 T N 0.956 115.503 114.554 -0.012 0.000 2.759 92 T HA -0.169 4.181 4.350 -0.001 0.000 0.269 92 T C 0.940 175.615 174.700 -0.042 0.000 1.042 92 T CA 0.879 62.963 62.100 -0.027 0.000 1.140 92 T CB -0.222 68.626 68.868 -0.033 0.000 0.864 92 T HN 0.493 nan 8.240 nan 0.000 0.455 93 N N 2.060 120.740 118.700 -0.033 0.000 2.422 93 N HA 0.118 4.857 4.740 -0.001 0.000 0.264 93 N C -2.305 173.188 175.510 -0.029 0.000 1.063 93 N CA -2.070 50.959 53.050 -0.036 0.000 0.959 93 N CB 1.822 40.294 38.487 -0.025 0.000 1.087 93 N HN -0.009 nan 8.380 nan 0.000 0.483 94 P HA 0.010 nan 4.420 nan 0.000 0.234 94 P C 1.146 178.434 177.300 -0.021 0.000 1.167 94 P CA 0.726 63.809 63.100 -0.029 0.000 0.763 94 P CB 0.335 32.015 31.700 -0.035 0.000 0.835 95 L N -1.829 119.382 121.223 -0.020 0.000 2.492 95 L HA 0.115 4.455 4.340 -0.001 0.000 0.223 95 L C 1.930 178.793 176.870 -0.011 0.000 1.132 95 L CA 0.864 55.695 54.840 -0.015 0.000 0.850 95 L CB -0.377 41.674 42.059 -0.013 0.000 0.966 95 L HN -0.005 nan 8.230 nan 0.000 0.454 96 A N -1.173 121.640 122.820 -0.012 0.000 2.340 96 A HA 0.135 4.455 4.320 -0.001 0.000 0.213 96 A C 1.043 178.622 177.584 -0.009 0.000 1.299 96 A CA 0.052 52.084 52.037 -0.009 0.000 0.994 96 A CB 0.214 19.210 19.000 -0.007 0.000 1.132 96 A HN 0.264 nan 8.150 nan 0.000 0.519 97 S N 1.098 116.791 115.700 -0.011 0.000 2.510 97 S HA 0.577 5.047 4.470 -0.001 0.000 0.279 97 S C 0.348 174.942 174.600 -0.009 0.000 1.284 97 S CA 0.015 58.208 58.200 -0.011 0.000 1.059 97 S CB 0.904 64.096 63.200 -0.013 0.000 0.901 97 S HN 1.068 nan 8.310 nan 0.000 0.491 98 A N 4.750 127.566 122.820 -0.008 0.000 2.401 98 A HA 0.578 4.898 4.320 -0.001 0.000 0.259 98 A C -2.302 175.277 177.584 -0.007 0.000 1.103 98 A CA -1.746 50.287 52.037 -0.006 0.000 0.789 98 A CB -0.533 18.464 19.000 -0.005 0.000 1.035 98 A HN 0.672 nan 8.150 nan 0.000 0.491 99 P HA 0.263 nan 4.420 nan 0.000 0.266 99 P C 1.121 178.418 177.300 -0.006 0.000 1.195 99 P CA 1.791 64.887 63.100 -0.006 0.000 0.768 99 P CB 0.730 32.427 31.700 -0.005 0.000 0.838 100 G N 1.073 109.869 108.800 -0.006 0.000 2.284 100 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.230 100 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.230 100 G C 0.388 175.283 174.900 -0.007 0.000 1.021 100 G CA 0.283 45.379 45.100 -0.006 0.000 0.619 100 G HN 0.831 nan 8.290 nan 0.000 0.510 101 T N -0.576 113.973 114.554 -0.008 0.000 2.882 101 T HA 0.682 5.032 4.350 -0.001 0.000 0.287 101 T C 1.769 176.462 174.700 -0.012 0.000 1.014 101 T CA -0.033 62.061 62.100 -0.011 0.000 1.049 101 T CB 1.516 70.377 68.868 -0.012 0.000 1.001 101 T HN 0.280 nan 8.240 nan 0.000 0.525 102 I N 0.718 121.279 120.570 -0.015 0.000 2.118 102 I HA -0.198 3.971 4.170 -0.001 0.000 0.241 102 I C 3.069 179.181 176.117 -0.009 0.000 1.070 102 I CA 1.559 62.851 61.300 -0.013 0.000 1.327 102 I CB -0.317 37.673 38.000 -0.016 0.000 1.034 102 I HN 0.683 nan 8.210 nan 0.000 0.405 103 R N 0.347 120.841 120.500 -0.010 0.000 2.115 103 R HA -0.034 4.305 4.340 -0.001 0.000 0.226 103 R C 2.417 178.711 176.300 -0.011 0.000 1.100 103 R CA 1.149 57.244 56.100 -0.009 0.000 0.980 103 R CB -0.601 29.693 30.300 -0.010 0.000 0.875 103 R HN 0.444 nan 8.270 nan 0.000 0.445 104 G N 0.980 109.774 108.800 -0.011 0.000 2.422 104 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 104 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 104 G C 0.827 175.721 174.900 -0.009 0.000 1.146 104 G CA 0.904 45.998 45.100 -0.010 0.000 0.769 104 G HN 0.201 nan 8.290 nan 0.000 0.547 105 D N -0.295 120.100 120.400 -0.009 0.000 2.240 105 D HA 0.111 4.750 4.640 -0.001 0.000 0.206 105 D C 2.403 178.699 176.300 -0.007 0.000 0.963 105 D CA 0.448 54.443 54.000 -0.008 0.000 0.863 105 D CB 0.326 41.121 40.800 -0.007 0.000 0.973 105 D HN 0.349 nan 8.370 nan 0.000 0.501 106 L N -0.535 120.684 121.223 -0.007 0.000 2.766 106 L HA 0.369 4.708 4.340 -0.001 0.000 0.241 106 L C 0.752 177.619 176.870 -0.005 0.000 1.080 106 L CA -0.092 54.745 54.840 -0.005 0.000 0.909 106 L CB 0.445 42.502 42.059 -0.003 0.000 1.277 106 L HN -0.185 nan 8.230 nan 0.000 0.510 107 A N 0.282 123.097 122.820 -0.008 0.000 2.301 107 A HA 0.484 4.803 4.320 -0.001 0.000 0.312 107 A C -0.072 177.499 177.584 -0.023 0.000 1.182 107 A CA -0.142 51.887 52.037 -0.014 0.000 0.826 107 A CB 0.610 19.602 19.000 -0.013 0.000 1.134 107 A HN 0.160 nan 8.150 nan 0.000 0.501 108 N N 0.401 119.082 118.700 -0.031 0.000 2.365 108 N HA 0.221 4.961 4.740 -0.001 0.000 0.257 108 N C -1.451 174.028 175.510 -0.052 0.000 1.287 108 N CA -0.022 53.007 53.050 -0.035 0.000 0.882 108 N CB 0.400 38.871 38.487 -0.027 0.000 1.250 108 N HN 0.776 nan 8.380 nan 0.000 0.507 109 D N -1.099 119.260 120.400 -0.069 0.000 2.736 109 D HA 0.202 4.842 4.640 -0.001 0.000 0.223 109 D C 0.416 176.648 176.300 -0.113 0.000 1.231 109 D CA -0.591 53.350 54.000 -0.098 0.000 0.818 109 D CB 1.199 41.920 40.800 -0.132 0.000 1.587 109 D HN -0.040 nan 8.370 nan 0.000 0.463 110 I N 2.008 122.505 120.570 -0.122 0.000 2.546 110 I HA 0.107 4.277 4.170 -0.001 0.000 0.255 110 I C 1.505 177.508 176.117 -0.190 0.000 1.163 110 I CA 1.475 62.694 61.300 -0.136 0.000 1.457 110 I CB 0.100 38.021 38.000 -0.131 0.000 1.092 110 I HN 0.533 nan 8.210 nan 0.000 0.434 111 G N -0.209 108.449 108.800 -0.236 0.000 2.471 111 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.211 111 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.211 111 G C 0.495 175.139 174.900 -0.426 0.000 1.194 111 G CA -0.208 44.699 45.100 -0.322 0.000 0.816 111 G HN 0.382 nan 8.290 nan 0.000 0.545 112 E N 1.747 121.635 120.200 -0.521 0.000 1.814 112 E HA 0.141 4.490 4.350 -0.001 0.000 0.264 112 E C -0.302 176.206 176.600 -0.154 0.000 1.179 112 E CA -0.217 55.855 56.400 -0.546 0.000 0.972 112 E CB 0.193 29.576 29.700 -0.528 0.000 1.077 112 E HN 0.564 nan 8.360 nan 0.000 0.417 113 N N 3.637 122.324 118.700 -0.022 0.000 2.299 113 N HA 0.118 4.858 4.740 -0.001 0.000 0.246 113 N C 0.558 176.114 175.510 0.077 0.000 1.254 113 N CA -0.319 52.740 53.050 0.015 0.000 0.879 113 N CB 0.168 38.648 38.487 -0.011 0.000 1.214 113 N HN 0.451 nan 8.380 nan 0.000 0.510 114 L N -1.820 119.489 121.223 0.143 0.000 3.570 114 L HA -0.264 4.076 4.340 -0.001 0.000 0.382 114 L C -0.051 176.887 176.870 0.114 0.000 0.698 114 L CA 1.652 56.567 54.840 0.125 0.000 2.990 114 L CB -1.052 41.045 42.059 0.063 0.000 0.731 114 L HN 0.467 nan 8.230 nan 0.000 0.725 115 I N -1.138 119.498 120.570 0.109 0.000 2.752 115 I HA 0.455 4.625 4.170 -0.001 0.000 0.295 115 I C -0.586 175.615 176.117 0.140 0.000 1.219 115 I CA -0.658 60.701 61.300 0.099 0.000 1.030 115 I CB 1.990 40.018 38.000 0.047 0.000 1.259 115 I HN 0.158 nan 8.210 nan 0.000 0.423 116 H N 6.307 125.417 119.070 0.068 0.000 2.472 116 H HA 0.852 5.407 4.556 -0.001 0.000 0.338 116 H C -1.224 174.150 175.328 0.078 0.000 1.133 116 H CA -0.210 55.902 56.048 0.107 0.000 1.216 116 H CB 1.785 31.626 29.762 0.131 0.000 1.497 116 H HN 0.725 nan 8.280 nan 0.000 0.500 117 A N 3.544 125.962 122.820 -0.671 0.000 2.398 117 A HA 0.440 4.759 4.320 -0.001 0.000 0.301 117 A C -0.532 176.752 177.584 -0.501 0.000 1.041 117 A CA -0.801 50.997 52.037 -0.399 0.000 0.711 117 A CB 1.087 19.970 19.000 -0.196 0.000 1.240 117 A HN 0.781 nan 8.150 nan 0.000 0.420 118 S N 1.425 117.049 115.700 -0.126 0.000 2.573 118 S HA 0.096 4.566 4.470 -0.001 0.000 0.297 118 S C 0.692 175.281 174.600 -0.019 0.000 1.280 118 S CA 0.815 59.041 58.200 0.043 0.000 1.061 118 S CB 0.422 63.696 63.200 0.122 0.000 0.812 118 S HN 0.817 nan 8.310 nan 0.000 0.500 119 D N -0.324 120.088 120.400 0.021 0.000 2.369 119 D HA 0.133 4.772 4.640 -0.001 0.000 0.211 119 D C 0.371 176.684 176.300 0.023 0.000 1.077 119 D CA -0.089 53.918 54.000 0.013 0.000 0.842 119 D CB -0.017 40.805 40.800 0.037 0.000 0.947 119 D HN 0.436 nan 8.370 nan 0.000 0.509 120 S N -1.744 113.975 115.700 0.031 0.000 2.627 120 S HA 0.226 4.696 4.470 -0.001 0.000 0.268 120 S C 0.396 175.018 174.600 0.036 0.000 1.130 120 S CA -0.870 57.348 58.200 0.030 0.000 0.819 120 S CB 1.035 64.254 63.200 0.031 0.000 1.100 120 S HN -0.118 nan 8.310 nan 0.000 0.465 121 E N 0.659 120.879 120.200 0.032 0.000 2.077 121 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 121 E C 0.744 177.369 176.600 0.041 0.000 0.989 121 E CA 1.707 58.128 56.400 0.036 0.000 0.800 121 E CB -0.232 29.486 29.700 0.031 0.000 0.746 121 E HN 0.610 nan 8.360 nan 0.000 0.452 122 D N 0.469 120.890 120.400 0.036 0.000 2.117 122 D HA -0.119 4.520 4.640 -0.001 0.000 0.198 122 D C 2.289 178.615 176.300 0.042 0.000 0.982 122 D CA 1.642 55.662 54.000 0.034 0.000 0.828 122 D CB -0.336 40.480 40.800 0.026 0.000 0.967 122 D HN 0.150 nan 8.370 nan 0.000 0.464 123 S N 0.909 116.637 115.700 0.047 0.000 2.402 123 S HA -0.021 4.449 4.470 -0.001 0.000 0.229 123 S C 2.195 176.846 174.600 0.085 0.000 1.021 123 S CA 1.037 59.271 58.200 0.057 0.000 0.974 123 S CB -0.257 62.980 63.200 0.063 0.000 0.800 123 S HN 0.237 nan 8.310 nan 0.000 0.484 124 A N 1.806 124.678 122.820 0.087 0.000 1.883 124 A HA 0.025 4.344 4.320 -0.001 0.000 0.217 124 A C 2.434 180.085 177.584 0.113 0.000 1.186 124 A CA 1.804 53.905 52.037 0.108 0.000 0.624 124 A CB -1.250 17.799 19.000 0.082 0.000 0.822 124 A HN 0.449 nan 8.150 nan 0.000 0.444 125 V N 0.708 120.672 119.914 0.084 0.000 2.343 125 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 125 V C 2.202 178.349 176.094 0.088 0.000 1.051 125 V CA 2.320 64.668 62.300 0.080 0.000 1.036 125 V CB -0.882 30.975 31.823 0.057 0.000 0.654 125 V HN 0.512 nan 8.190 nan 0.000 0.451 126 D N 0.034 120.477 120.400 0.072 0.000 2.092 126 D HA -0.173 4.467 4.640 -0.001 0.000 0.193 126 D C 2.230 178.583 176.300 0.090 0.000 0.994 126 D CA 1.519 55.553 54.000 0.057 0.000 0.828 126 D CB -0.235 40.582 40.800 0.028 0.000 0.963 126 D HN 0.558 nan 8.370 nan 0.000 0.450 127 E N 0.134 120.418 120.200 0.139 0.000 2.106 127 E HA -0.070 4.280 4.350 -0.001 0.000 0.192 127 E C 2.377 179.215 176.600 0.397 0.000 0.984 127 E CA 0.288 56.846 56.400 0.265 0.000 0.806 127 E CB -0.012 29.877 29.700 0.314 0.000 0.750 127 E HN 0.289 nan 8.360 nan 0.000 0.458 128 I N 1.315 122.076 120.570 0.319 0.000 2.264 128 I HA -0.271 3.899 4.170 -0.001 0.000 0.248 128 I C 2.589 178.912 176.117 0.344 0.000 1.111 128 I CA 1.364 62.887 61.300 0.371 0.000 1.382 128 I CB -0.304 37.833 38.000 0.229 0.000 1.060 128 I HN 0.142 nan 8.210 nan 0.000 0.418 129 S N 0.536 116.357 115.700 0.202 0.000 2.489 129 S HA -0.001 4.469 4.470 -0.001 0.000 0.228 129 S C 1.868 176.510 174.600 0.070 0.000 0.995 129 S CA 0.411 58.694 58.200 0.139 0.000 0.934 129 S CB -0.494 62.755 63.200 0.082 0.000 0.771 129 S HN 0.407 nan 8.310 nan 0.000 0.522 130 I N -0.547 120.033 120.570 0.016 0.000 2.233 130 I HA -0.036 4.133 4.170 -0.001 0.000 0.243 130 I C 2.119 178.027 176.117 -0.347 0.000 1.093 130 I CA 1.251 62.413 61.300 -0.231 0.000 1.380 130 I CB -0.270 37.495 38.000 -0.392 0.000 1.067 130 I HN 0.360 nan 8.210 nan 0.000 0.413 131 W N -0.346 120.947 121.300 -0.011 0.000 2.640 131 W HA 0.080 4.740 4.660 -0.000 0.000 0.268 131 W C 0.429 176.700 176.519 -0.414 0.000 1.263 131 W CA -0.037 57.194 57.345 -0.190 0.000 1.344 131 W CB 0.130 29.462 29.460 -0.213 0.000 1.093 131 W HN -0.125 nan 8.180 nan 0.000 0.603 132 F N 1.478 121.609 119.950 0.302 0.000 2.622 132 F HA 0.333 4.859 4.527 -0.001 0.000 0.338 132 F C -1.911 173.960 175.800 0.119 0.000 1.334 132 F CA -2.221 55.900 58.000 0.202 0.000 1.179 132 F CB -0.213 38.892 39.000 0.175 0.000 1.471 132 F HN -0.356 nan 8.300 nan 0.000 0.576 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.166 63.100 0.111 0.000 0.800 133 P CB 0.000 31.729 31.700 0.048 0.000 0.726