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 2ov2_1_E DATA FIRST_RESID 2 DATA SEQUENCE QAIKCVVVGD GAVGKTCLLI SYTTNAFPGE YIPTVFDNYS ANVMVDGKPV DATA SEQUENCE NLGLWDTAGQ EDYDRLRPLS YPQTDVFLIC FSLVSPASFE NVRAKWYPEV DATA SEQUENCE RHHCPHTPIL LVGTKLDLRD DKDTIERLRD KKLAPITYPQ GLAMAREIGS DATA SEQUENCE VKYLECSALT QRGLKTVFDE AIRAVLG 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.026 176.000 0.044 0.000 1.003 2 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 2 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 3 A N 1.809 124.658 122.820 0.048 0.000 2.356 3 A HA 1.013 5.341 4.320 0.013 0.000 0.323 3 A C -0.508 177.114 177.584 0.063 0.000 1.119 3 A CA -0.743 51.331 52.037 0.063 0.000 0.790 3 A CB 1.168 20.210 19.000 0.070 0.000 1.273 3 A HN 1.059 nan 8.150 nan 0.000 0.452 4 I N 1.235 121.854 120.570 0.081 0.000 2.466 4 I HA 0.318 4.496 4.170 0.013 0.000 0.289 4 I C -0.144 176.031 176.117 0.096 0.000 1.026 4 I CA -0.452 60.892 61.300 0.073 0.000 1.078 4 I CB 2.122 40.169 38.000 0.079 0.000 1.249 4 I HN 0.706 nan 8.210 nan 0.000 0.429 5 K N 6.199 126.622 120.400 0.039 0.000 2.268 5 K HA 0.380 4.708 4.320 0.013 0.000 0.276 5 K C -1.096 175.447 176.600 -0.095 0.000 1.080 5 K CA -0.317 55.969 56.287 -0.002 0.000 0.910 5 K CB 1.006 33.408 32.500 -0.164 0.000 1.163 5 K HN 0.690 nan 8.250 nan 0.000 0.465 6 C N 5.519 124.837 119.300 0.031 0.000 2.298 6 C HA 0.554 5.022 4.460 0.013 0.000 0.323 6 C C -0.656 174.355 174.990 0.035 0.000 1.284 6 C CA -0.508 58.509 59.018 -0.001 0.000 1.577 6 C CB 0.108 27.921 27.740 0.121 0.000 2.249 6 C HN 0.607 nan 8.230 nan 0.000 0.497 7 V N 7.126 126.939 119.914 -0.169 0.000 2.435 7 V HA 0.502 4.630 4.120 0.013 0.000 0.290 7 V C -0.120 176.042 176.094 0.114 0.000 1.030 7 V CA -0.365 61.918 62.300 -0.029 0.000 0.881 7 V CB 1.699 33.377 31.823 -0.241 0.000 0.983 7 V HN 0.724 nan 8.190 nan 0.000 0.445 8 V N 5.973 126.007 119.914 0.200 0.000 2.417 8 V HA 0.701 4.829 4.120 0.013 0.000 0.291 8 V C -0.120 176.051 176.094 0.128 0.000 1.024 8 V CA -0.462 61.932 62.300 0.156 0.000 0.861 8 V CB 1.628 33.537 31.823 0.143 0.000 0.985 8 V HN 0.771 nan 8.190 nan 0.000 0.436 9 V N 1.777 121.707 119.914 0.027 0.000 3.078 9 V HA 1.160 5.288 4.120 0.013 0.000 0.311 9 V C -0.134 175.606 176.094 -0.591 0.000 1.138 9 V CA -0.020 62.150 62.300 -0.216 0.000 1.007 9 V CB 1.780 33.551 31.823 -0.088 0.000 1.045 9 V HN 1.532 nan 8.190 nan 0.000 0.432 10 G N 0.936 108.965 108.800 -1.284 0.000 2.350 10 G HA2 0.356 4.324 3.960 0.013 0.000 0.305 10 G HA3 0.356 4.324 3.960 0.013 0.000 0.305 10 G C -1.648 172.920 174.900 -0.553 0.000 1.479 10 G CA -0.609 43.774 45.100 -1.195 0.000 0.949 10 G HN 0.967 nan 8.290 nan 0.000 0.651 11 D N -0.142 120.334 120.400 0.126 0.000 2.406 11 D HA 0.429 5.077 4.640 0.013 0.000 0.234 11 D C 1.437 177.882 176.300 0.242 0.000 1.196 11 D CA 1.365 55.624 54.000 0.430 0.000 0.881 11 D CB 0.512 41.559 40.800 0.412 0.000 1.205 11 D HN 0.759 nan 8.370 nan 0.000 0.453 12 G N -0.349 108.615 108.800 0.273 0.000 2.559 12 G HA2 0.332 4.300 3.960 0.013 0.000 0.235 12 G HA3 0.332 4.300 3.960 0.013 0.000 0.235 12 G C 0.760 175.772 174.900 0.187 0.000 1.266 12 G CA 0.250 45.490 45.100 0.234 0.000 0.847 12 G HN 0.960 nan 8.290 nan 0.000 0.583 13 A N -0.506 122.411 122.820 0.162 0.000 3.153 13 A HA -0.228 4.100 4.320 0.013 0.000 0.265 13 A C 1.943 179.512 177.584 -0.025 0.000 1.212 13 A CA 2.477 54.513 52.037 -0.002 0.000 1.018 13 A CB -2.243 16.781 19.000 0.040 0.000 1.130 13 A HN 2.219 nan 8.150 nan 0.000 0.873 14 V N -3.763 116.170 119.914 0.032 0.000 2.951 14 V HA 0.507 4.635 4.120 0.013 0.000 0.255 14 V C 1.926 178.017 176.094 -0.006 0.000 1.088 14 V CA 1.537 63.853 62.300 0.027 0.000 1.109 14 V CB -0.227 31.630 31.823 0.056 0.000 0.724 14 V HN 2.511 nan 8.190 nan 0.000 0.471 15 G N 0.278 109.071 108.800 -0.012 0.000 2.151 15 G HA2 -0.195 3.773 3.960 0.013 0.000 0.156 15 G HA3 -0.195 3.773 3.960 0.013 0.000 0.156 15 G C 0.494 175.404 174.900 0.017 0.000 1.017 15 G CA 0.296 45.394 45.100 -0.005 0.000 0.686 15 G HN 0.480 nan 8.290 nan 0.000 0.503 16 K N -0.358 120.057 120.400 0.024 0.000 2.002 16 K HA -0.072 4.256 4.320 0.013 0.000 0.209 16 K C 2.543 179.188 176.600 0.076 0.000 1.048 16 K CA 1.938 58.254 56.287 0.049 0.000 0.930 16 K CB -0.290 32.235 32.500 0.042 0.000 0.714 16 K HN 0.313 nan 8.250 nan 0.000 0.438 17 T N 0.912 115.501 114.554 0.058 0.000 2.777 17 T HA -0.137 4.221 4.350 0.013 0.000 0.266 17 T C 2.171 176.853 174.700 -0.031 0.000 1.040 17 T CA 1.054 63.184 62.100 0.050 0.000 1.141 17 T CB -0.393 68.504 68.868 0.048 0.000 0.868 17 T HN 0.287 nan 8.240 nan 0.000 0.444 18 C N 0.991 120.244 119.300 -0.079 0.000 2.425 18 C HA 0.052 4.520 4.460 0.013 0.000 0.277 18 C C 2.661 177.641 174.990 -0.017 0.000 1.280 18 C CA 0.293 59.206 59.018 -0.175 0.000 1.744 18 C CB -1.353 26.219 27.740 -0.281 0.000 1.989 18 C HN 0.565 nan 8.230 nan 0.000 0.491 19 L N 0.098 121.362 121.223 0.068 0.000 2.017 19 L HA -0.146 4.202 4.340 0.013 0.000 0.208 19 L C 2.389 179.373 176.870 0.191 0.000 1.073 19 L CA 1.774 56.710 54.840 0.159 0.000 0.745 19 L CB -0.339 41.816 42.059 0.159 0.000 0.894 19 L HN 0.318 nan 8.230 nan 0.000 0.432 20 L N -0.646 120.665 121.223 0.146 0.000 2.056 20 L HA -0.202 4.146 4.340 0.013 0.000 0.207 20 L C 2.461 179.271 176.870 -0.100 0.000 1.078 20 L CA 0.720 55.613 54.840 0.088 0.000 0.749 20 L CB -0.391 41.767 42.059 0.165 0.000 0.901 20 L HN 0.308 nan 8.230 nan 0.000 0.433 21 I N -1.056 119.416 120.570 -0.163 0.000 2.333 21 I HA -0.187 3.991 4.170 0.013 0.000 0.246 21 I C 2.760 178.789 176.117 -0.147 0.000 1.106 21 I CA 1.129 62.278 61.300 -0.252 0.000 1.411 21 I CB -1.134 36.697 38.000 -0.282 0.000 1.082 21 I HN 0.168 nan 8.210 nan 0.000 0.420 22 S N 0.380 116.050 115.700 -0.049 0.000 2.370 22 S HA -0.272 4.206 4.470 0.013 0.000 0.226 22 S C 2.237 176.847 174.600 0.017 0.000 1.033 22 S CA 1.571 59.790 58.200 0.031 0.000 1.011 22 S CB -0.478 62.810 63.200 0.147 0.000 0.852 22 S HN 0.460 nan 8.310 nan 0.000 0.457 23 Y N 2.404 122.630 120.300 -0.122 0.000 2.133 23 Y HA -0.120 4.437 4.550 0.012 0.000 0.287 23 Y C 2.791 178.544 175.900 -0.246 0.000 1.134 23 Y CA 2.456 60.426 58.100 -0.217 0.000 1.133 23 Y CB -1.185 36.968 38.460 -0.513 0.000 0.987 23 Y HN 0.467 nan 8.280 nan 0.000 0.502 24 T N -3.690 110.597 114.554 -0.445 0.000 2.985 24 T HA -0.076 4.282 4.350 0.013 0.000 0.266 24 T C 1.500 175.997 174.700 -0.339 0.000 1.076 24 T CA 1.476 63.278 62.100 -0.496 0.000 1.135 24 T CB -0.837 67.826 68.868 -0.342 0.000 0.890 24 T HN 0.507 nan 8.240 nan 0.000 0.480 25 T N -1.776 112.626 114.554 -0.252 0.000 3.003 25 T HA 0.234 4.592 4.350 0.013 0.000 0.261 25 T C 0.629 175.251 174.700 -0.131 0.000 1.003 25 T CA -0.237 61.753 62.100 -0.183 0.000 0.917 25 T CB -0.287 68.480 68.868 -0.169 0.000 1.084 25 T HN 0.282 nan 8.240 nan 0.000 0.522 26 N N 1.660 120.291 118.700 -0.116 0.000 2.721 26 N HA -0.129 4.619 4.740 0.013 0.000 0.249 26 N C -0.216 175.280 175.510 -0.023 0.000 1.072 26 N CA 0.950 53.967 53.050 -0.056 0.000 0.710 26 N CB -1.470 36.982 38.487 -0.058 0.000 0.993 26 N HN 0.913 nan 8.380 nan 0.000 0.547 27 A N 0.042 122.849 122.820 -0.022 0.000 2.386 27 A HA 0.694 5.022 4.320 0.013 0.000 0.311 27 A C -0.738 176.880 177.584 0.056 0.000 1.068 27 A CA -0.628 51.416 52.037 0.012 0.000 0.743 27 A CB 1.137 20.119 19.000 -0.030 0.000 1.258 27 A HN 0.168 nan 8.150 nan 0.000 0.429 28 F N 3.577 123.507 119.950 -0.034 0.000 2.391 28 F HA 0.564 5.099 4.527 0.015 0.000 0.359 28 F C -1.962 173.826 175.800 -0.020 0.000 1.122 28 F CA -2.044 55.941 58.000 -0.024 0.000 1.120 28 F CB 0.882 39.873 39.000 -0.015 0.000 1.142 28 F HN 0.368 nan 8.300 nan 0.000 0.483 29 P HA 0.118 nan 4.420 nan 0.000 0.264 29 P C 0.638 177.845 177.300 -0.156 0.000 1.183 29 P CA 0.270 63.202 63.100 -0.280 0.000 0.763 29 P CB 0.865 32.371 31.700 -0.323 0.000 0.807 30 G N 2.057 110.843 108.800 -0.023 0.000 2.572 30 G HA2 -0.064 3.904 3.960 0.013 0.000 0.216 30 G HA3 -0.064 3.904 3.960 0.013 0.000 0.216 30 G C 0.353 175.284 174.900 0.052 0.000 1.133 30 G CA 0.269 45.399 45.100 0.051 0.000 0.791 30 G HN 0.521 nan 8.290 nan 0.000 0.538 31 E N -1.264 118.949 120.200 0.022 0.000 2.277 31 E HA 0.373 4.731 4.350 0.013 0.000 0.266 31 E C -1.741 174.919 176.600 0.100 0.000 0.901 31 E CA -1.046 55.389 56.400 0.057 0.000 0.782 31 E CB 2.118 31.835 29.700 0.029 0.000 1.228 31 E HN 0.023 nan 8.360 nan 0.000 0.424 32 Y N 3.419 123.712 120.300 -0.012 0.000 2.385 32 Y HA 0.446 5.004 4.550 0.013 0.000 0.341 32 Y C -1.170 174.730 175.900 0.000 0.000 0.965 32 Y CA -1.147 56.947 58.100 -0.010 0.000 1.180 32 Y CB 0.113 38.585 38.460 0.020 0.000 1.139 32 Y HN 0.352 nan 8.280 nan 0.000 0.502 33 I N 9.422 130.030 120.570 0.064 0.000 2.476 33 I HA 0.311 4.489 4.170 0.013 0.000 0.281 33 I C -2.246 173.864 176.117 -0.012 0.000 1.040 33 I CA -1.943 59.307 61.300 -0.083 0.000 1.094 33 I CB 1.561 39.543 38.000 -0.031 0.000 1.219 33 I HN 0.497 nan 8.210 nan 0.000 0.450 34 P HA 0.099 nan 4.420 nan 0.000 0.267 34 P C -0.298 177.033 177.300 0.052 0.000 1.201 34 P CA 0.073 63.210 63.100 0.063 0.000 0.775 34 P CB 0.446 32.173 31.700 0.045 0.000 0.854 35 T N 0.824 115.422 114.554 0.073 0.000 2.875 35 T HA 0.243 4.601 4.350 0.013 0.000 0.284 35 T C 1.311 175.983 174.700 -0.046 0.000 0.995 35 T CA -0.587 61.520 62.100 0.012 0.000 1.060 35 T CB 1.265 70.147 68.868 0.023 0.000 0.967 35 T HN -0.003 nan 8.240 nan 0.000 0.476 36 V N 1.264 121.079 119.914 -0.165 0.000 2.484 36 V HA 0.411 4.539 4.120 0.013 0.000 0.236 36 V C -0.060 175.968 176.094 -0.110 0.000 1.062 36 V CA 0.609 62.661 62.300 -0.412 0.000 1.081 36 V CB -0.127 31.405 31.823 -0.484 0.000 0.751 36 V HN 0.829 nan 8.190 nan 0.000 0.484 37 F N -0.261 119.567 119.950 -0.204 0.000 2.690 37 F HA 0.558 5.099 4.527 0.022 0.000 0.311 37 F C -2.157 173.536 175.800 -0.179 0.000 1.111 37 F CA -0.814 57.096 58.000 -0.150 0.000 1.003 37 F CB 1.599 40.522 39.000 -0.128 0.000 1.283 37 F HN 0.037 nan 8.300 nan 0.000 0.442 38 D N 3.737 123.287 120.400 -1.417 0.000 2.753 38 D HA 0.219 4.867 4.640 0.013 0.000 0.224 38 D C -1.786 173.461 176.300 -1.755 0.000 1.213 38 D CA -0.575 52.664 54.000 -1.269 0.000 0.833 38 D CB 2.650 43.013 40.800 -0.729 0.000 1.607 38 D HN 0.591 nan 8.370 nan 0.000 0.463 39 N N 2.100 120.003 118.700 -1.330 0.000 2.399 39 N HA 0.266 5.014 4.740 0.013 0.000 0.284 39 N C -1.488 173.523 175.510 -0.832 0.000 1.025 39 N CA -0.228 52.157 53.050 -1.110 0.000 0.885 39 N CB 1.489 39.458 38.487 -0.863 0.000 1.339 39 N HN 0.318 nan 8.380 nan 0.000 0.487 40 Y N 0.479 120.606 120.300 -0.288 0.000 2.509 40 Y HA 0.486 5.047 4.550 0.019 0.000 0.341 40 Y C 0.426 176.252 175.900 -0.123 0.000 1.038 40 Y CA -0.917 57.077 58.100 -0.177 0.000 1.089 40 Y CB 1.934 40.314 38.460 -0.134 0.000 1.241 40 Y HN 0.248 nan 8.280 nan 0.000 0.468 41 S N 0.759 116.502 115.700 0.072 0.000 2.542 41 S HA 0.902 5.380 4.470 0.013 0.000 0.293 41 S C -1.170 173.443 174.600 0.022 0.000 1.089 41 S CA -0.732 57.492 58.200 0.040 0.000 0.961 41 S CB 1.757 64.963 63.200 0.010 0.000 1.062 41 S HN 0.803 nan 8.310 nan 0.000 0.483 42 A N 2.433 125.266 122.820 0.021 0.000 2.574 42 A HA 0.684 5.012 4.320 0.013 0.000 0.297 42 A C -1.291 176.293 177.584 0.001 0.000 1.062 42 A CA -0.978 51.046 52.037 -0.021 0.000 0.686 42 A CB 0.954 19.908 19.000 -0.077 0.000 1.285 42 A HN 0.802 nan 8.150 nan 0.000 0.403 43 N N -0.196 118.493 118.700 -0.018 0.000 2.479 43 N HA 0.566 5.314 4.740 0.013 0.000 0.285 43 N C -0.987 174.520 175.510 -0.004 0.000 1.075 43 N CA -0.299 52.750 53.050 -0.002 0.000 0.967 43 N CB 1.925 40.406 38.487 -0.008 0.000 1.137 43 N HN 0.367 nan 8.380 nan 0.000 0.472 44 V N 2.814 122.743 119.914 0.025 0.000 2.760 44 V HA 0.351 4.479 4.120 0.013 0.000 0.309 44 V C -0.615 175.501 176.094 0.037 0.000 1.077 44 V CA -0.786 61.536 62.300 0.037 0.000 0.910 44 V CB 1.972 33.847 31.823 0.087 0.000 1.008 44 V HN 0.642 nan 8.190 nan 0.000 0.424 45 M N 4.469 124.086 119.600 0.030 0.000 2.108 45 M HA 0.462 4.950 4.480 0.013 0.000 0.354 45 M C -0.731 175.592 176.300 0.037 0.000 1.229 45 M CA -0.326 54.990 55.300 0.028 0.000 1.081 45 M CB 1.140 33.751 32.600 0.018 0.000 1.606 45 M HN 0.333 nan 8.290 nan 0.000 0.467 46 V N 4.314 124.250 119.914 0.037 0.000 2.326 46 V HA 0.228 4.356 4.120 0.013 0.000 0.281 46 V C -0.311 175.801 176.094 0.031 0.000 1.015 46 V CA -0.712 61.611 62.300 0.040 0.000 0.823 46 V CB 1.181 33.031 31.823 0.045 0.000 1.009 46 V HN 0.887 nan 8.190 nan 0.000 0.436 47 D N 4.419 124.836 120.400 0.028 0.000 2.686 47 D HA -0.199 4.449 4.640 0.013 0.000 0.235 47 D C 1.390 177.702 176.300 0.019 0.000 1.160 47 D CA 1.737 55.750 54.000 0.022 0.000 0.645 47 D CB -1.114 39.699 40.800 0.021 0.000 1.039 47 D HN 1.370 nan 8.370 nan 0.000 0.423 48 G N -1.074 107.737 108.800 0.019 0.000 2.184 48 G HA2 -0.393 3.575 3.960 0.013 0.000 0.264 48 G HA3 -0.393 3.575 3.960 0.013 0.000 0.264 48 G C 0.287 175.196 174.900 0.016 0.000 0.975 48 G CA 0.803 45.912 45.100 0.015 0.000 0.642 48 G HN 0.500 nan 8.290 nan 0.000 0.536 49 K N 1.531 121.943 120.400 0.019 0.000 2.206 49 K HA 0.563 4.891 4.320 0.013 0.000 0.264 49 K C -2.374 174.239 176.600 0.023 0.000 0.967 49 K CA -2.105 54.194 56.287 0.019 0.000 0.844 49 K CB 2.403 34.916 32.500 0.021 0.000 1.099 49 K HN 0.039 nan 8.250 nan 0.000 0.441 50 P HA 0.096 nan 4.420 nan 0.000 0.276 50 P C -0.813 176.504 177.300 0.028 0.000 1.230 50 P CA -0.345 62.768 63.100 0.022 0.000 0.776 50 P CB 0.992 32.702 31.700 0.016 0.000 0.888 51 V N 3.881 123.817 119.914 0.036 0.000 2.656 51 V HA 0.337 4.465 4.120 0.013 0.000 0.307 51 V C 0.352 176.476 176.094 0.050 0.000 1.051 51 V CA -0.787 61.540 62.300 0.045 0.000 0.893 51 V CB 1.991 33.847 31.823 0.055 0.000 0.999 51 V HN 0.592 nan 8.190 nan 0.000 0.426 52 N N 3.464 122.195 118.700 0.053 0.000 2.422 52 N HA 0.320 5.068 4.740 0.013 0.000 0.266 52 N C -1.305 174.255 175.510 0.084 0.000 1.007 52 N CA -0.593 52.492 53.050 0.059 0.000 0.941 52 N CB 1.418 39.936 38.487 0.052 0.000 1.115 52 N HN 0.488 nan 8.380 nan 0.000 0.492 53 L N 3.975 125.255 121.223 0.095 0.000 2.257 53 L HA 0.490 4.838 4.340 0.013 0.000 0.290 53 L C 0.206 177.164 176.870 0.147 0.000 1.044 53 L CA -0.374 54.547 54.840 0.134 0.000 0.810 53 L CB 0.723 42.878 42.059 0.161 0.000 1.193 53 L HN 0.546 nan 8.230 nan 0.000 0.425 54 G N 6.381 115.296 108.800 0.192 0.000 2.335 54 G HA2 0.570 4.538 3.960 0.013 0.000 0.316 54 G HA3 0.570 4.538 3.960 0.013 0.000 0.316 54 G C -1.109 173.993 174.900 0.336 0.000 1.129 54 G CA -0.500 44.743 45.100 0.237 0.000 0.899 54 G HN 0.564 nan 8.290 nan 0.000 0.448 55 L N 1.988 123.345 121.223 0.223 0.000 2.325 55 L HA 0.439 4.787 4.340 0.013 0.000 0.281 55 L C -1.102 175.828 176.870 0.101 0.000 1.004 55 L CA -0.831 54.178 54.840 0.282 0.000 0.823 55 L CB 1.920 44.150 42.059 0.285 0.000 1.236 55 L HN 0.481 nan 8.230 nan 0.000 0.415 56 W N 2.296 123.594 121.300 -0.004 0.000 2.278 56 W HA 0.302 4.956 4.660 -0.010 0.000 0.317 56 W C -0.040 176.460 176.519 -0.031 0.000 1.030 56 W CA -0.766 56.575 57.345 -0.006 0.000 1.334 56 W CB 0.725 30.303 29.460 0.197 0.000 1.215 56 W HN 0.305 nan 8.180 nan 0.000 0.405 57 D N 2.851 123.158 120.400 -0.155 0.000 2.396 57 D HA 0.212 4.860 4.640 0.013 0.000 0.225 57 D C 0.357 176.630 176.300 -0.044 0.000 1.121 57 D CA 0.073 54.025 54.000 -0.080 0.000 0.853 57 D CB 0.766 41.475 40.800 -0.153 0.000 1.043 57 D HN 0.261 nan 8.370 nan 0.000 0.500 58 T N 0.300 114.944 114.554 0.149 0.000 2.912 58 T HA 0.731 5.089 4.350 0.013 0.000 0.280 58 T C 0.231 175.026 174.700 0.158 0.000 0.989 58 T CA -1.019 61.222 62.100 0.235 0.000 0.995 58 T CB 1.444 70.483 68.868 0.285 0.000 1.077 58 T HN 0.306 nan 8.240 nan 0.000 0.531 59 A N 0.326 123.263 122.820 0.195 0.000 2.320 59 A HA 0.611 4.939 4.320 0.013 0.000 0.287 59 A C 1.448 179.191 177.584 0.265 0.000 1.181 59 A CA -0.281 51.883 52.037 0.210 0.000 0.831 59 A CB -0.060 19.085 19.000 0.242 0.000 1.102 59 A HN 1.141 nan 8.150 nan 0.000 0.513 60 G N 1.350 110.293 108.800 0.238 0.000 2.511 60 G HA2 -0.002 3.966 3.960 0.013 0.000 0.217 60 G HA3 -0.002 3.966 3.960 0.013 0.000 0.217 60 G C 0.670 175.795 174.900 0.374 0.000 1.133 60 G CA 0.100 45.379 45.100 0.299 0.000 0.792 60 G HN 0.794 nan 8.290 nan 0.000 0.539 61 Q N 0.579 120.572 119.800 0.322 0.000 2.263 61 Q HA 0.116 4.464 4.340 0.013 0.000 0.289 61 Q C 1.341 177.482 176.000 0.234 0.000 1.061 61 Q CA 0.175 56.134 55.803 0.260 0.000 0.927 61 Q CB 0.711 29.604 28.738 0.258 0.000 1.154 61 Q HN 0.726 nan 8.270 nan 0.000 0.378 62 E N 1.810 122.103 120.200 0.154 0.000 2.409 62 E HA -0.229 4.129 4.350 0.013 0.000 0.198 62 E C 0.118 176.723 176.600 0.009 0.000 1.024 62 E CA 0.934 57.388 56.400 0.091 0.000 0.861 62 E CB 0.172 29.893 29.700 0.035 0.000 0.788 62 E HN 0.545 nan 8.360 nan 0.000 0.521 63 D N 0.457 120.810 120.400 -0.080 0.000 2.263 63 D HA -0.132 4.516 4.640 0.013 0.000 0.208 63 D C 0.323 176.390 176.300 -0.388 0.000 0.971 63 D CA 0.929 54.767 54.000 -0.270 0.000 0.867 63 D CB -0.092 40.459 40.800 -0.416 0.000 0.929 63 D HN 0.450 nan 8.370 nan 0.000 0.492 64 Y N 0.139 120.486 120.300 0.079 0.000 2.683 64 Y HA 0.108 4.667 4.550 0.014 0.000 0.297 64 Y C 1.271 177.217 175.900 0.078 0.000 1.147 64 Y CA -0.623 57.522 58.100 0.075 0.000 1.274 64 Y CB 0.498 39.014 38.460 0.094 0.000 1.143 64 Y HN -0.224 nan 8.280 nan 0.000 0.527 65 D N 0.902 121.386 120.400 0.140 0.000 2.182 65 D HA -0.191 4.457 4.640 0.013 0.000 0.201 65 D C 2.179 178.527 176.300 0.081 0.000 0.986 65 D CA 1.270 55.337 54.000 0.111 0.000 0.847 65 D CB 0.043 40.872 40.800 0.049 0.000 0.942 65 D HN 0.506 nan 8.370 nan 0.000 0.467 66 R N 0.018 120.560 120.500 0.071 0.000 2.153 66 R HA -0.002 4.346 4.340 0.013 0.000 0.218 66 R C 2.016 178.331 176.300 0.024 0.000 1.072 66 R CA 0.550 56.676 56.100 0.044 0.000 0.990 66 R CB -0.509 29.814 30.300 0.039 0.000 0.889 66 R HN 0.162 nan 8.270 nan 0.000 0.452 67 L N 1.292 122.551 121.223 0.060 0.000 2.162 67 L HA 0.119 4.467 4.340 0.013 0.000 0.205 67 L C 2.682 179.497 176.870 -0.092 0.000 1.086 67 L CA 1.222 56.063 54.840 0.002 0.000 0.778 67 L CB -0.396 41.702 42.059 0.065 0.000 0.928 67 L HN 0.079 nan 8.230 nan 0.000 0.446 68 R N -0.044 120.428 120.500 -0.047 0.000 2.094 68 R HA -0.156 4.192 4.340 0.013 0.000 0.239 68 R C -0.684 175.274 176.300 -0.571 0.000 1.137 68 R CA 2.198 58.219 56.100 -0.132 0.000 0.943 68 R CB -1.312 29.028 30.300 0.066 0.000 0.850 68 R HN 0.319 nan 8.270 nan 0.000 0.433 69 P HA -0.072 nan 4.420 nan 0.000 0.230 69 P C 0.659 177.563 177.300 -0.660 0.000 1.158 69 P CA 0.923 63.346 63.100 -1.128 0.000 0.769 69 P CB -0.034 31.255 31.700 -0.684 0.000 0.807 70 L N -0.530 120.458 121.223 -0.392 0.000 2.353 70 L HA -0.115 4.233 4.340 0.013 0.000 0.220 70 L C 2.263 178.995 176.870 -0.231 0.000 1.133 70 L CA 1.718 56.412 54.840 -0.243 0.000 0.798 70 L CB -1.046 40.897 42.059 -0.194 0.000 0.922 70 L HN 0.171 nan 8.230 nan 0.000 0.445 71 S N -1.495 114.022 115.700 -0.304 0.000 2.496 71 S HA -0.097 4.381 4.470 0.013 0.000 0.224 71 S C 1.861 176.366 174.600 -0.158 0.000 0.996 71 S CA 0.163 58.270 58.200 -0.154 0.000 0.927 71 S CB -0.271 62.986 63.200 0.096 0.000 0.774 71 S HN 0.321 nan 8.310 nan 0.000 0.524 72 Y N 2.305 122.523 120.300 -0.137 0.000 2.263 72 Y HA 0.303 4.862 4.550 0.015 0.000 0.292 72 Y C -1.706 174.135 175.900 -0.098 0.000 1.130 72 Y CA -1.723 56.347 58.100 -0.050 0.000 1.179 72 Y CB -2.253 36.219 38.460 0.020 0.000 0.998 72 Y HN 0.236 nan 8.280 nan 0.000 0.532 73 P HA 0.011 nan 4.420 nan 0.000 0.262 73 P C 0.299 177.544 177.300 -0.092 0.000 1.182 73 P CA 1.143 64.243 63.100 -0.000 0.000 0.761 73 P CB 0.488 32.181 31.700 -0.012 0.000 0.795 74 Q N -0.720 119.046 119.800 -0.057 0.000 2.494 74 Q HA -0.156 4.192 4.340 0.013 0.000 0.266 74 Q C 0.356 176.259 176.000 -0.160 0.000 1.053 74 Q CA 1.537 57.291 55.803 -0.083 0.000 1.029 74 Q CB -3.180 25.515 28.738 -0.071 0.000 1.423 74 Q HN 0.713 nan 8.270 nan 0.000 0.516 75 T N 1.104 115.535 114.554 -0.205 0.000 2.916 75 T HA 0.117 4.475 4.350 0.013 0.000 0.303 75 T C 1.092 175.662 174.700 -0.216 0.000 1.025 75 T CA 0.061 61.946 62.100 -0.357 0.000 1.142 75 T CB 0.615 69.083 68.868 -0.665 0.000 0.947 75 T HN 0.284 nan 8.240 nan 0.000 0.544 76 D N 1.135 121.413 120.400 -0.203 0.000 2.201 76 D HA 0.101 4.749 4.640 0.013 0.000 0.209 76 D C 0.533 176.782 176.300 -0.084 0.000 0.961 76 D CA 0.764 54.706 54.000 -0.096 0.000 0.861 76 D CB 0.485 41.253 40.800 -0.054 0.000 0.997 76 D HN 0.290 nan 8.370 nan 0.000 0.486 77 V N 0.291 120.107 119.914 -0.164 0.000 2.891 77 V HA 0.364 4.492 4.120 0.013 0.000 0.304 77 V C -1.833 174.136 176.094 -0.208 0.000 1.171 77 V CA -0.773 61.473 62.300 -0.090 0.000 0.943 77 V CB 1.947 33.756 31.823 -0.024 0.000 1.037 77 V HN -0.175 nan 8.190 nan 0.000 0.427 78 F N 5.746 125.686 119.950 -0.017 0.000 2.443 78 F HA 0.650 5.184 4.527 0.013 0.000 0.335 78 F C 0.108 175.897 175.800 -0.019 0.000 1.104 78 F CA -0.645 57.344 58.000 -0.017 0.000 1.013 78 F CB 1.829 40.809 39.000 -0.035 0.000 1.136 78 F HN 0.253 nan 8.300 nan 0.000 0.470 79 L N 5.172 126.488 121.223 0.154 0.000 2.276 79 L HA 0.468 4.816 4.340 0.013 0.000 0.286 79 L C -0.517 176.407 176.870 0.092 0.000 1.024 79 L CA -0.411 54.468 54.840 0.065 0.000 0.826 79 L CB 0.967 43.002 42.059 -0.040 0.000 1.211 79 L HN 0.513 nan 8.230 nan 0.000 0.422 80 I N 2.835 123.462 120.570 0.094 0.000 2.312 80 I HA 0.228 4.406 4.170 0.013 0.000 0.291 80 I C -0.211 175.954 176.117 0.080 0.000 1.031 80 I CA -0.188 61.150 61.300 0.063 0.000 1.293 80 I CB 1.069 39.145 38.000 0.128 0.000 1.403 80 I HN 0.625 nan 8.210 nan 0.000 0.484 81 C N 6.813 126.111 119.300 -0.002 0.000 2.391 81 C HA 0.749 5.217 4.460 0.013 0.000 0.339 81 C C -0.176 174.896 174.990 0.136 0.000 1.205 81 C CA -0.655 58.372 59.018 0.014 0.000 1.937 81 C CB 0.548 28.252 27.740 -0.059 0.000 2.341 81 C HN 0.685 nan 8.230 nan 0.000 0.516 82 F N -0.016 119.992 119.950 0.098 0.000 2.626 82 F HA 0.718 5.253 4.527 0.013 0.000 0.311 82 F C -0.391 175.490 175.800 0.135 0.000 1.088 82 F CA -0.814 57.277 58.000 0.152 0.000 0.949 82 F CB 1.003 40.166 39.000 0.270 0.000 1.322 82 F HN 0.429 nan 8.300 nan 0.000 0.461 83 S N 2.242 118.040 115.700 0.162 0.000 2.513 83 S HA 0.368 4.846 4.470 0.013 0.000 0.276 83 S C 0.841 175.518 174.600 0.130 0.000 1.254 83 S CA -0.695 57.526 58.200 0.035 0.000 1.053 83 S CB 0.514 63.767 63.200 0.087 0.000 0.958 83 S HN 0.817 nan 8.310 nan 0.000 0.491 84 L N 4.463 125.672 121.223 -0.023 0.000 2.353 84 L HA -0.046 4.302 4.340 0.013 0.000 0.220 84 L C 1.610 178.533 176.870 0.088 0.000 1.133 84 L CA 0.804 55.692 54.840 0.080 0.000 0.798 84 L CB -0.354 41.712 42.059 0.011 0.000 0.922 84 L HN 0.775 nan 8.230 nan 0.000 0.445 85 V N -5.621 114.336 119.914 0.073 0.000 3.271 85 V HA 0.230 4.358 4.120 0.013 0.000 0.327 85 V C 0.548 176.693 176.094 0.084 0.000 1.389 85 V CA -0.222 62.114 62.300 0.060 0.000 1.156 85 V CB 0.409 32.253 31.823 0.035 0.000 1.103 85 V HN 0.187 nan 8.190 nan 0.000 0.453 86 S N 1.125 116.906 115.700 0.136 0.000 2.395 86 S HA 0.542 5.020 4.470 0.013 0.000 0.207 86 S C -1.674 173.045 174.600 0.199 0.000 1.454 86 S CA -0.918 57.374 58.200 0.154 0.000 1.211 86 S CB 1.581 64.881 63.200 0.166 0.000 1.093 86 S HN 0.236 nan 8.310 nan 0.000 0.472 87 P HA -0.145 nan 4.420 nan 0.000 0.217 87 P C 1.455 178.876 177.300 0.202 0.000 1.151 87 P CA 1.602 64.797 63.100 0.158 0.000 0.849 87 P CB 0.149 31.908 31.700 0.098 0.000 0.787 88 A N -0.108 122.808 122.820 0.160 0.000 1.933 88 A HA -0.189 4.139 4.320 0.013 0.000 0.218 88 A C 2.394 180.087 177.584 0.183 0.000 1.175 88 A CA 2.254 54.376 52.037 0.142 0.000 0.628 88 A CB -1.573 17.496 19.000 0.116 0.000 0.814 88 A HN 0.357 nan 8.150 nan 0.000 0.444 89 S N -1.303 114.545 115.700 0.246 0.000 2.402 89 S HA -0.141 4.337 4.470 0.013 0.000 0.229 89 S C 1.806 176.617 174.600 0.351 0.000 1.021 89 S CA 1.296 59.691 58.200 0.324 0.000 0.974 89 S CB -0.655 62.755 63.200 0.350 0.000 0.800 89 S HN 0.477 nan 8.310 nan 0.000 0.484 90 F N 3.035 123.035 119.950 0.083 0.000 2.075 90 F HA -0.032 4.503 4.527 0.013 0.000 0.297 90 F C 2.618 178.321 175.800 -0.163 0.000 1.113 90 F CA 1.853 59.697 58.000 -0.260 0.000 1.218 90 F CB -0.936 37.853 39.000 -0.351 0.000 0.984 90 F HN 0.209 nan 8.300 nan 0.000 0.472 91 E N -0.031 120.137 120.200 -0.053 0.000 2.153 91 E HA -0.186 4.172 4.350 0.013 0.000 0.194 91 E C 1.874 178.411 176.600 -0.105 0.000 0.988 91 E CA 1.062 57.371 56.400 -0.152 0.000 0.811 91 E CB -0.718 28.963 29.700 -0.032 0.000 0.746 91 E HN 0.462 nan 8.360 nan 0.000 0.466 92 N N 0.181 118.892 118.700 0.018 0.000 2.453 92 N HA -0.059 4.689 4.740 0.013 0.000 0.183 92 N C 1.737 177.325 175.510 0.130 0.000 1.041 92 N CA 0.592 53.669 53.050 0.046 0.000 0.900 92 N CB -0.134 38.442 38.487 0.149 0.000 0.961 92 N HN 0.191 nan 8.380 nan 0.000 0.443 93 V N 1.254 121.261 119.914 0.155 0.000 2.287 93 V HA -0.221 3.907 4.120 0.013 0.000 0.248 93 V C 2.593 178.727 176.094 0.067 0.000 1.053 93 V CA 1.694 64.104 62.300 0.184 0.000 1.027 93 V CB -0.403 31.394 31.823 -0.044 0.000 0.646 93 V HN 0.340 nan 8.190 nan 0.000 0.447 94 R N 0.227 120.668 120.500 -0.098 0.000 2.062 94 R HA -0.073 4.275 4.340 0.013 0.000 0.229 94 R C 2.198 178.487 176.300 -0.019 0.000 1.128 94 R CA 1.598 57.651 56.100 -0.078 0.000 0.960 94 R CB -0.370 29.816 30.300 -0.189 0.000 0.855 94 R HN 0.453 nan 8.270 nan 0.000 0.432 95 A N 0.418 123.194 122.820 -0.073 0.000 1.970 95 A HA -0.071 4.257 4.320 0.013 0.000 0.216 95 A C 1.931 179.425 177.584 -0.150 0.000 1.170 95 A CA 1.308 53.288 52.037 -0.095 0.000 0.645 95 A CB -0.059 18.881 19.000 -0.100 0.000 0.816 95 A HN 0.392 nan 8.150 nan 0.000 0.447 96 K N -2.515 117.744 120.400 -0.236 0.000 2.418 96 K HA 0.088 4.416 4.320 0.013 0.000 0.208 96 K C 1.640 178.032 176.600 -0.348 0.000 1.261 96 K CA 0.120 56.139 56.287 -0.446 0.000 0.874 96 K CB -0.183 31.788 32.500 -0.881 0.000 1.451 96 K HN 0.439 nan 8.250 nan 0.000 0.466 97 W N 0.228 121.552 121.300 0.040 0.000 2.443 97 W HA -0.067 4.599 4.660 0.011 0.000 0.296 97 W C 2.116 178.633 176.519 -0.003 0.000 1.202 97 W CA 0.626 57.995 57.345 0.039 0.000 1.312 97 W CB -0.371 29.133 29.460 0.074 0.000 1.120 97 W HN 0.215 nan 8.180 nan 0.000 0.536 98 Y N 2.103 122.466 120.300 0.105 0.000 2.114 98 Y HA -0.122 4.436 4.550 0.015 0.000 0.284 98 Y C -0.781 175.090 175.900 -0.048 0.000 1.143 98 Y CA 1.342 59.437 58.100 -0.009 0.000 1.135 98 Y CB -1.950 36.490 38.460 -0.034 0.000 0.980 98 Y HN -0.223 nan 8.280 nan 0.000 0.499 99 P HA -0.199 nan 4.420 nan 0.000 0.215 99 P C 1.343 178.516 177.300 -0.211 0.000 1.153 99 P CA 2.429 65.321 63.100 -0.347 0.000 0.853 99 P CB -0.102 31.485 31.700 -0.189 0.000 0.788 100 E N -0.447 119.699 120.200 -0.091 0.000 2.047 100 E HA -0.123 4.235 4.350 0.013 0.000 0.191 100 E C 1.864 178.509 176.600 0.075 0.000 0.987 100 E CA 1.040 57.478 56.400 0.064 0.000 0.799 100 E CB -0.316 29.479 29.700 0.159 0.000 0.752 100 E HN -0.087 nan 8.360 nan 0.000 0.449 101 V N 1.467 121.283 119.914 -0.164 0.000 2.295 101 V HA -0.235 3.893 4.120 0.013 0.000 0.246 101 V C 2.470 178.324 176.094 -0.401 0.000 1.049 101 V CA 1.680 63.651 62.300 -0.548 0.000 1.024 101 V CB -0.506 30.822 31.823 -0.825 0.000 0.648 101 V HN 0.237 nan 8.190 nan 0.000 0.447 102 R N -0.634 119.650 120.500 -0.360 0.000 2.189 102 R HA -0.110 4.238 4.340 0.013 0.000 0.218 102 R C 2.174 178.327 176.300 -0.245 0.000 1.074 102 R CA 1.212 57.102 56.100 -0.350 0.000 0.991 102 R CB -0.806 29.177 30.300 -0.530 0.000 0.883 102 R HN 0.708 nan 8.270 nan 0.000 0.457 103 H N -0.229 118.675 119.070 -0.277 0.000 2.423 103 H HA -0.076 4.488 4.556 0.013 0.000 0.297 103 H C 1.245 176.362 175.328 -0.352 0.000 1.075 103 H CA 1.942 57.807 56.048 -0.304 0.000 1.342 103 H CB 0.130 29.694 29.762 -0.329 0.000 1.395 103 H HN 0.303 nan 8.280 nan 0.000 0.530 104 H N -2.290 116.694 119.070 -0.143 0.000 2.516 104 H HA 0.304 4.869 4.556 0.013 0.000 0.284 104 H C 0.216 175.477 175.328 -0.111 0.000 0.999 104 H CA 0.875 56.861 56.048 -0.104 0.000 1.303 104 H CB 0.668 30.511 29.762 0.135 0.000 1.452 104 H HN 0.176 nan 8.280 nan 0.000 0.530 105 C N 1.766 121.033 119.300 -0.055 0.000 2.978 105 C HA 0.219 4.687 4.460 0.013 0.000 0.274 105 C C -1.659 173.242 174.990 -0.148 0.000 1.087 105 C CA -1.321 57.669 59.018 -0.046 0.000 1.453 105 C CB 1.352 29.133 27.740 0.068 0.000 1.838 105 C HN 0.321 nan 8.230 nan 0.000 0.470 106 P HA -0.115 nan 4.420 nan 0.000 0.221 106 P C 0.845 177.784 177.300 -0.602 0.000 1.145 106 P CA 1.628 64.472 63.100 -0.426 0.000 0.795 106 P CB 0.072 31.482 31.700 -0.484 0.000 0.775 107 H N -4.477 114.595 119.070 0.003 0.000 3.540 107 H HA 0.188 4.752 4.556 0.013 0.000 0.259 107 H C 0.096 175.455 175.328 0.051 0.000 1.197 107 H CA 0.059 56.123 56.048 0.027 0.000 1.136 107 H CB -0.174 29.601 29.762 0.022 0.000 1.605 107 H HN -0.030 nan 8.280 nan 0.000 0.657 108 T N 5.278 119.927 114.554 0.158 0.000 2.905 108 T HA 0.030 4.388 4.350 0.013 0.000 0.299 108 T C -2.290 172.526 174.700 0.193 0.000 1.024 108 T CA -0.656 61.553 62.100 0.182 0.000 1.151 108 T CB 0.583 69.620 68.868 0.281 0.000 0.987 108 T HN 0.073 nan 8.240 nan 0.000 0.535 109 P HA 0.099 nan 4.420 nan 0.000 0.260 109 P C -0.487 176.921 177.300 0.180 0.000 1.172 109 P CA 0.387 63.567 63.100 0.133 0.000 0.760 109 P CB 0.141 31.894 31.700 0.088 0.000 0.773 110 I N 3.986 124.644 120.570 0.147 0.000 2.433 110 I HA 0.251 4.429 4.170 0.013 0.000 0.292 110 I C -0.240 175.941 176.117 0.106 0.000 1.001 110 I CA -0.943 60.447 61.300 0.151 0.000 1.119 110 I CB 1.389 39.460 38.000 0.119 0.000 1.289 110 I HN 0.038 nan 8.210 nan 0.000 0.438 111 L N 6.735 128.013 121.223 0.091 0.000 2.307 111 L HA 0.426 4.774 4.340 0.013 0.000 0.284 111 L C -0.522 176.402 176.870 0.089 0.000 1.023 111 L CA -0.420 54.456 54.840 0.059 0.000 0.810 111 L CB 1.411 43.463 42.059 -0.012 0.000 1.231 111 L HN 0.388 nan 8.230 nan 0.000 0.423 112 L N 4.793 126.105 121.223 0.148 0.000 2.260 112 L HA 0.569 4.917 4.340 0.013 0.000 0.289 112 L C -0.713 176.301 176.870 0.240 0.000 1.057 112 L CA 0.012 55.003 54.840 0.251 0.000 0.811 112 L CB 1.124 43.390 42.059 0.345 0.000 1.184 112 L HN 0.327 nan 8.230 nan 0.000 0.429 113 V N 4.916 124.908 119.914 0.131 0.000 2.384 113 V HA 0.621 4.749 4.120 0.013 0.000 0.287 113 V C 0.656 176.610 176.094 -0.234 0.000 1.020 113 V CA -0.494 61.765 62.300 -0.068 0.000 0.850 113 V CB 1.275 33.019 31.823 -0.132 0.000 0.987 113 V HN 0.884 nan 8.190 nan 0.000 0.436 114 G N 2.974 111.561 108.800 -0.355 0.000 2.329 114 G HA2 0.565 4.533 3.960 0.013 0.000 0.309 114 G HA3 0.565 4.533 3.960 0.013 0.000 0.309 114 G C 0.128 174.793 174.900 -0.391 0.000 1.110 114 G CA -0.074 44.616 45.100 -0.684 0.000 0.923 114 G HN 0.770 nan 8.290 nan 0.000 0.430 115 T N -0.635 113.694 114.554 -0.376 0.000 2.937 115 T HA 0.513 4.871 4.350 0.013 0.000 0.283 115 T C 0.370 175.001 174.700 -0.114 0.000 1.012 115 T CA -0.753 61.240 62.100 -0.178 0.000 0.997 115 T CB 1.270 70.065 68.868 -0.122 0.000 1.136 115 T HN 0.650 nan 8.240 nan 0.000 0.551 116 K N -0.002 120.368 120.400 -0.051 0.000 3.096 116 K HA -0.151 4.177 4.320 0.013 0.000 0.266 116 K C 0.668 177.246 176.600 -0.037 0.000 1.043 116 K CA 0.409 56.678 56.287 -0.030 0.000 0.758 116 K CB -1.694 30.796 32.500 -0.016 0.000 1.260 116 K HN 0.505 nan 8.250 nan 0.000 0.481 117 L N 2.034 123.231 121.223 -0.044 0.000 2.127 117 L HA -0.201 4.147 4.340 0.013 0.000 0.211 117 L C 2.224 179.076 176.870 -0.030 0.000 1.089 117 L CA 2.549 57.368 54.840 -0.034 0.000 0.757 117 L CB -0.335 41.701 42.059 -0.038 0.000 0.899 117 L HN 0.448 nan 8.230 nan 0.000 0.434 118 D N -0.944 119.432 120.400 -0.041 0.000 2.263 118 D HA -0.245 4.403 4.640 0.013 0.000 0.208 118 D C 1.866 178.143 176.300 -0.038 0.000 0.971 118 D CA 1.280 55.251 54.000 -0.047 0.000 0.867 118 D CB -0.335 40.420 40.800 -0.075 0.000 0.929 118 D HN 0.488 nan 8.370 nan 0.000 0.492 119 L N -0.212 120.993 121.223 -0.030 0.000 2.567 119 L HA 0.176 4.524 4.340 0.013 0.000 0.225 119 L C 2.723 179.589 176.870 -0.007 0.000 1.119 119 L CA -0.178 54.651 54.840 -0.019 0.000 0.871 119 L CB -0.158 41.894 42.059 -0.013 0.000 1.036 119 L HN -0.079 nan 8.230 nan 0.000 0.459 120 R N 1.244 121.741 120.500 -0.005 0.000 2.092 120 R HA -0.139 4.209 4.340 0.013 0.000 0.231 120 R C 1.421 177.723 176.300 0.003 0.000 1.119 120 R CA 1.727 57.830 56.100 0.005 0.000 0.970 120 R CB -0.130 30.178 30.300 0.014 0.000 0.864 120 R HN 0.398 nan 8.270 nan 0.000 0.440 121 D N 0.069 120.468 120.400 -0.003 0.000 2.427 121 D HA 0.020 4.668 4.640 0.013 0.000 0.224 121 D C -0.629 175.666 176.300 -0.008 0.000 1.157 121 D CA -0.144 53.853 54.000 -0.004 0.000 0.828 121 D CB -0.037 40.759 40.800 -0.007 0.000 0.974 121 D HN 0.346 nan 8.370 nan 0.000 0.498 122 D N 0.101 120.496 120.400 -0.008 0.000 2.339 122 D HA 0.105 4.753 4.640 0.013 0.000 0.241 122 D C 1.616 177.913 176.300 -0.004 0.000 1.183 122 D CA -0.288 53.706 54.000 -0.009 0.000 0.859 122 D CB 1.287 42.080 40.800 -0.012 0.000 1.067 122 D HN 0.107 nan 8.370 nan 0.000 0.484 123 K N 3.070 123.468 120.400 -0.004 0.000 2.044 123 K HA -0.230 4.098 4.320 0.013 0.000 0.210 123 K C 0.581 177.182 176.600 0.002 0.000 1.049 123 K CA 1.679 57.966 56.287 -0.001 0.000 0.927 123 K CB 0.079 32.578 32.500 -0.002 0.000 0.713 123 K HN 0.516 nan 8.250 nan 0.000 0.443 124 D N -0.274 120.127 120.400 0.001 0.000 2.117 124 D HA -0.107 4.541 4.640 0.013 0.000 0.197 124 D C 1.806 178.110 176.300 0.007 0.000 0.987 124 D CA 1.482 55.485 54.000 0.004 0.000 0.829 124 D CB -0.442 40.361 40.800 0.004 0.000 0.961 124 D HN 0.287 nan 8.370 nan 0.000 0.460 125 T N 0.626 115.184 114.554 0.006 0.000 2.821 125 T HA -0.041 4.317 4.350 0.013 0.000 0.267 125 T C 2.167 176.874 174.700 0.012 0.000 1.046 125 T CA 0.460 62.566 62.100 0.010 0.000 1.139 125 T CB -0.120 68.753 68.868 0.008 0.000 0.871 125 T HN 0.163 nan 8.240 nan 0.000 0.454 126 I N 1.443 122.018 120.570 0.009 0.000 2.179 126 I HA -0.149 4.029 4.170 0.013 0.000 0.242 126 I C 3.240 179.363 176.117 0.010 0.000 1.088 126 I CA 1.733 63.038 61.300 0.009 0.000 1.357 126 I CB -0.624 37.380 38.000 0.006 0.000 1.051 126 I HN 0.353 nan 8.210 nan 0.000 0.409 127 E N 1.413 121.619 120.200 0.009 0.000 2.047 127 E HA -0.232 4.126 4.350 0.013 0.000 0.191 127 E C 2.218 178.825 176.600 0.013 0.000 0.987 127 E CA 1.370 57.776 56.400 0.010 0.000 0.799 127 E CB -0.717 28.988 29.700 0.009 0.000 0.752 127 E HN 0.497 nan 8.360 nan 0.000 0.449 128 R N -0.435 120.074 120.500 0.014 0.000 2.096 128 R HA 0.051 4.399 4.340 0.013 0.000 0.235 128 R C 2.640 178.952 176.300 0.021 0.000 1.127 128 R CA 1.362 57.473 56.100 0.018 0.000 0.968 128 R CB -0.435 29.877 30.300 0.020 0.000 0.861 128 R HN 0.380 nan 8.270 nan 0.000 0.440 129 L N 0.015 121.251 121.223 0.021 0.000 2.093 129 L HA -0.116 4.232 4.340 0.013 0.000 0.208 129 L C 2.761 179.643 176.870 0.019 0.000 1.085 129 L CA 1.090 55.943 54.840 0.023 0.000 0.755 129 L CB -0.334 41.739 42.059 0.023 0.000 0.904 129 L HN 0.148 nan 8.230 nan 0.000 0.435 130 R N 0.199 120.709 120.500 0.016 0.000 2.096 130 R HA -0.185 4.163 4.340 0.013 0.000 0.235 130 R C 1.737 178.045 176.300 0.014 0.000 1.127 130 R CA 1.728 57.836 56.100 0.013 0.000 0.968 130 R CB -0.139 30.168 30.300 0.011 0.000 0.861 130 R HN 0.346 nan 8.270 nan 0.000 0.440 131 D N 0.058 120.467 120.400 0.015 0.000 2.144 131 D HA -0.112 4.536 4.640 0.013 0.000 0.199 131 D C 1.469 177.779 176.300 0.017 0.000 0.984 131 D CA 1.159 55.168 54.000 0.015 0.000 0.834 131 D CB -0.011 40.799 40.800 0.016 0.000 0.955 131 D HN 0.035 nan 8.370 nan 0.000 0.465 132 K N -0.276 120.136 120.400 0.020 0.000 2.458 132 K HA 0.198 4.526 4.320 0.013 0.000 0.194 132 K C 1.086 177.698 176.600 0.021 0.000 1.024 132 K CA 0.710 57.010 56.287 0.022 0.000 1.108 132 K CB -0.597 31.919 32.500 0.027 0.000 0.846 132 K HN 0.456 nan 8.250 nan 0.000 0.518 133 K N -0.312 120.099 120.400 0.018 0.000 3.339 133 K HA -0.174 4.154 4.320 0.013 0.000 0.299 133 K C 0.124 176.734 176.600 0.018 0.000 1.270 133 K CA 1.636 57.933 56.287 0.016 0.000 0.875 133 K CB -2.843 29.666 32.500 0.015 0.000 1.298 133 K HN 0.439 nan 8.250 nan 0.000 0.485 134 L N -1.680 119.556 121.223 0.020 0.000 2.286 134 L HA 0.968 5.316 4.340 0.013 0.000 0.265 134 L C 0.634 177.514 176.870 0.016 0.000 1.012 134 L CA -0.879 53.974 54.840 0.022 0.000 0.818 134 L CB 2.345 44.423 42.059 0.031 0.000 1.337 134 L HN 0.604 nan 8.230 nan 0.000 0.438 135 A N 0.416 123.243 122.820 0.012 0.000 2.556 135 A HA 0.858 5.186 4.320 0.013 0.000 0.294 135 A C -2.796 174.788 177.584 -0.001 0.000 1.091 135 A CA -1.437 50.603 52.037 0.005 0.000 0.704 135 A CB 1.392 20.392 19.000 0.000 0.000 1.300 135 A HN 0.391 nan 8.150 nan 0.000 0.406 136 P HA 0.220 nan 4.420 nan 0.000 0.269 136 P C -0.422 176.852 177.300 -0.043 0.000 1.217 136 P CA -0.199 62.899 63.100 -0.003 0.000 0.783 136 P CB 0.231 31.936 31.700 0.009 0.000 0.898 137 I N 1.196 121.720 120.570 -0.075 0.000 2.556 137 I HA 0.073 4.251 4.170 0.013 0.000 0.284 137 I C 1.305 177.376 176.117 -0.078 0.000 1.114 137 I CA 0.213 61.389 61.300 -0.207 0.000 1.418 137 I CB -0.405 37.349 38.000 -0.409 0.000 1.394 137 I HN 0.400 nan 8.210 nan 0.000 0.552 138 T N 3.086 117.588 114.554 -0.087 0.000 2.902 138 T HA 0.213 4.571 4.350 0.013 0.000 0.280 138 T C 1.097 175.843 174.700 0.077 0.000 0.992 138 T CA -0.342 61.772 62.100 0.023 0.000 1.015 138 T CB 1.066 69.946 68.868 0.020 0.000 1.044 138 T HN 0.537 nan 8.240 nan 0.000 0.520 139 Y N 2.455 122.799 120.300 0.072 0.000 2.128 139 Y HA 0.047 4.605 4.550 0.013 0.000 0.284 139 Y C -0.959 174.985 175.900 0.075 0.000 1.154 139 Y CA 1.552 59.754 58.100 0.170 0.000 1.149 139 Y CB -1.449 37.107 38.460 0.159 0.000 0.976 139 Y HN 0.518 nan 8.280 nan 0.000 0.505 140 P HA -0.189 nan 4.420 nan 0.000 0.216 140 P C 1.127 178.332 177.300 -0.158 0.000 1.150 140 P CA 2.149 65.217 63.100 -0.054 0.000 0.837 140 P CB -0.092 31.632 31.700 0.040 0.000 0.786 141 Q N -1.038 118.675 119.800 -0.144 0.000 2.079 141 Q HA -0.056 4.292 4.340 0.013 0.000 0.200 141 Q C 2.427 178.332 176.000 -0.158 0.000 0.974 141 Q CA 1.529 57.255 55.803 -0.128 0.000 0.840 141 Q CB -0.985 27.646 28.738 -0.178 0.000 0.898 141 Q HN 0.259 nan 8.270 nan 0.000 0.430 142 G N 1.112 109.665 108.800 -0.411 0.000 2.440 142 G HA2 -0.266 3.702 3.960 0.013 0.000 0.218 142 G HA3 -0.266 3.702 3.960 0.013 0.000 0.218 142 G C 1.363 175.612 174.900 -1.085 0.000 1.154 142 G CA 0.643 45.269 45.100 -0.790 0.000 0.767 142 G HN 0.216 nan 8.290 nan 0.000 0.552 143 L N 1.337 121.987 121.223 -0.955 0.000 2.027 143 L HA 0.173 4.521 4.340 0.013 0.000 0.206 143 L C 3.143 179.840 176.870 -0.288 0.000 1.074 143 L CA 2.057 56.566 54.840 -0.551 0.000 0.745 143 L CB -0.806 41.002 42.059 -0.419 0.000 0.898 143 L HN 0.248 nan 8.230 nan 0.000 0.433 144 A N -0.889 121.798 122.820 -0.223 0.000 1.917 144 A HA -0.309 4.019 4.320 0.013 0.000 0.219 144 A C 2.341 179.828 177.584 -0.161 0.000 1.182 144 A CA 2.423 54.375 52.037 -0.141 0.000 0.633 144 A CB -0.738 18.206 19.000 -0.093 0.000 0.819 144 A HN 0.544 nan 8.150 nan 0.000 0.448 145 M N 0.169 119.662 119.600 -0.177 0.000 2.117 145 M HA -0.000 4.488 4.480 0.013 0.000 0.262 145 M C 2.137 178.305 176.300 -0.220 0.000 1.065 145 M CA 1.730 56.880 55.300 -0.249 0.000 1.114 145 M CB -0.651 31.729 32.600 -0.366 0.000 1.361 145 M HN 0.374 nan 8.290 nan 0.000 0.408 146 A N 0.196 122.906 122.820 -0.183 0.000 1.917 146 A HA -0.227 4.101 4.320 0.013 0.000 0.219 146 A C 2.280 179.807 177.584 -0.095 0.000 1.182 146 A CA 2.164 54.151 52.037 -0.083 0.000 0.633 146 A CB -0.695 18.301 19.000 -0.007 0.000 0.819 146 A HN 0.619 nan 8.150 nan 0.000 0.448 147 R N -0.964 119.470 120.500 -0.110 0.000 2.075 147 R HA -0.094 4.254 4.340 0.013 0.000 0.232 147 R C 2.305 178.524 176.300 -0.136 0.000 1.126 147 R CA 1.296 57.339 56.100 -0.095 0.000 0.963 147 R CB -0.302 29.951 30.300 -0.079 0.000 0.858 147 R HN 0.756 nan 8.270 nan 0.000 0.435 148 E N 1.158 121.249 120.200 -0.182 0.000 2.118 148 E HA -0.197 4.161 4.350 0.013 0.000 0.195 148 E C 1.622 177.991 176.600 -0.386 0.000 0.992 148 E CA 1.403 57.660 56.400 -0.239 0.000 0.804 148 E CB 0.016 29.564 29.700 -0.253 0.000 0.741 148 E HN 0.486 nan 8.360 nan 0.000 0.458 149 I N -4.058 116.252 120.570 -0.432 0.000 3.883 149 I HA 0.385 4.563 4.170 0.013 0.000 0.326 149 I C 0.983 176.916 176.117 -0.307 0.000 1.283 149 I CA 0.398 61.274 61.300 -0.707 0.000 1.161 149 I CB 0.558 38.204 38.000 -0.590 0.000 1.012 149 I HN 0.090 nan 8.210 nan 0.000 0.421 150 G N 2.041 110.750 108.800 -0.152 0.000 2.256 150 G HA2 -0.289 3.679 3.960 0.013 0.000 0.272 150 G HA3 -0.289 3.679 3.960 0.013 0.000 0.272 150 G C 0.181 175.094 174.900 0.021 0.000 1.076 150 G CA 0.486 45.571 45.100 -0.025 0.000 0.882 150 G HN 0.623 nan 8.290 nan 0.000 0.497 151 S N -1.561 114.143 115.700 0.008 0.000 2.580 151 S HA 0.453 4.931 4.470 0.013 0.000 0.274 151 S C 1.862 176.493 174.600 0.052 0.000 1.329 151 S CA 0.028 58.256 58.200 0.047 0.000 1.036 151 S CB 1.386 64.620 63.200 0.056 0.000 0.919 151 S HN 0.782 nan 8.310 nan 0.000 0.515 152 V N 3.300 123.251 119.914 0.061 0.000 2.427 152 V HA 0.087 4.215 4.120 0.013 0.000 0.248 152 V C 0.811 176.938 176.094 0.056 0.000 1.051 152 V CA 1.499 63.830 62.300 0.052 0.000 1.048 152 V CB -0.740 31.111 31.823 0.046 0.000 0.666 152 V HN 0.773 nan 8.190 nan 0.000 0.456 153 K N -1.788 118.655 120.400 0.071 0.000 2.578 153 K HA 0.400 4.728 4.320 0.013 0.000 0.269 153 K C -1.697 174.987 176.600 0.139 0.000 0.941 153 K CA -0.579 55.759 56.287 0.084 0.000 0.847 153 K CB 1.892 34.416 32.500 0.040 0.000 1.397 153 K HN 0.010 nan 8.250 nan 0.000 0.422 154 Y N 4.159 124.476 120.300 0.027 0.000 2.331 154 Y HA 0.692 5.250 4.550 0.013 0.000 0.338 154 Y C -1.603 174.334 175.900 0.062 0.000 0.992 154 Y CA -0.820 57.300 58.100 0.033 0.000 1.121 154 Y CB 0.691 39.137 38.460 -0.023 0.000 1.184 154 Y HN 0.456 nan 8.280 nan 0.000 0.469 155 L N 5.997 126.885 121.223 -0.558 0.000 2.401 155 L HA 0.536 4.884 4.340 0.013 0.000 0.266 155 L C -0.904 175.614 176.870 -0.587 0.000 0.991 155 L CA -0.831 53.726 54.840 -0.471 0.000 0.818 155 L CB 2.520 44.438 42.059 -0.234 0.000 1.321 155 L HN 0.573 nan 8.230 nan 0.000 0.413 156 E N 1.809 121.764 120.200 -0.408 0.000 2.195 156 E HA 0.659 5.017 4.350 0.013 0.000 0.271 156 E C -1.146 175.362 176.600 -0.155 0.000 0.923 156 E CA -0.666 55.575 56.400 -0.264 0.000 0.790 156 E CB 2.570 32.189 29.700 -0.136 0.000 1.155 156 E HN 0.697 nan 8.360 nan 0.000 0.402 157 C N -0.168 119.057 119.300 -0.126 0.000 3.321 157 C HA 0.782 5.250 4.460 0.013 0.000 0.329 157 C C -0.765 174.196 174.990 -0.047 0.000 1.394 157 C CA -0.900 58.075 59.018 -0.071 0.000 1.291 157 C CB 1.350 29.055 27.740 -0.058 0.000 1.606 157 C HN 0.627 nan 8.230 nan 0.000 0.463 158 S N 0.113 115.803 115.700 -0.017 0.000 2.561 158 S HA 0.663 5.141 4.470 0.013 0.000 0.303 158 S C 0.733 175.360 174.600 0.045 0.000 1.110 158 S CA 0.283 58.481 58.200 -0.004 0.000 1.034 158 S CB 1.505 64.685 63.200 -0.034 0.000 1.010 158 S HN 2.029 nan 8.310 nan 0.000 0.482 159 A N 4.632 127.518 122.820 0.109 0.000 1.969 159 A HA 0.054 4.382 4.320 0.013 0.000 0.218 159 A C 1.841 179.550 177.584 0.208 0.000 1.169 159 A CA 1.205 53.372 52.037 0.217 0.000 0.635 159 A CB -0.667 18.530 19.000 0.328 0.000 0.810 159 A HN 0.827 nan 8.150 nan 0.000 0.445 160 L N 0.238 121.445 121.223 -0.026 0.000 1.988 160 L HA -0.116 4.232 4.340 0.013 0.000 0.207 160 L C 2.760 179.523 176.870 -0.179 0.000 1.071 160 L CA 2.926 57.523 54.840 -0.404 0.000 0.744 160 L CB -0.742 40.946 42.059 -0.619 0.000 0.893 160 L HN 0.528 nan 8.230 nan 0.000 0.433 161 T N -4.488 110.001 114.554 -0.108 0.000 3.067 161 T HA 0.000 4.358 4.350 0.013 0.000 0.257 161 T C 1.055 175.745 174.700 -0.017 0.000 1.105 161 T CA 0.586 62.648 62.100 -0.064 0.000 1.104 161 T CB -0.045 68.787 68.868 -0.060 0.000 0.925 161 T HN 0.570 nan 8.240 nan 0.000 0.498 162 Q N -0.568 119.240 119.800 0.013 0.000 2.374 162 Q HA -0.195 4.153 4.340 0.013 0.000 0.218 162 Q C 0.344 176.364 176.000 0.033 0.000 0.691 162 Q CA 0.638 56.468 55.803 0.046 0.000 1.340 162 Q CB -1.607 27.163 28.738 0.053 0.000 1.498 162 Q HN 0.669 nan 8.270 nan 0.000 0.739 163 R N 0.564 121.069 120.500 0.007 0.000 2.458 163 R HA 0.176 4.524 4.340 0.013 0.000 0.303 163 R C 1.335 177.633 176.300 -0.003 0.000 1.013 163 R CA 1.613 57.711 56.100 -0.003 0.000 1.026 163 R CB -0.104 30.184 30.300 -0.019 0.000 0.948 163 R HN 0.412 nan 8.270 nan 0.000 0.417 164 G N 3.492 112.291 108.800 -0.002 0.000 2.179 164 G HA2 -0.325 3.643 3.960 0.013 0.000 0.260 164 G HA3 -0.325 3.643 3.960 0.013 0.000 0.260 164 G C 0.443 175.343 174.900 0.001 0.000 0.977 164 G CA 0.325 45.415 45.100 -0.017 0.000 0.641 164 G HN 0.573 nan 8.290 nan 0.000 0.533 165 L N 1.010 122.265 121.223 0.053 0.000 2.023 165 L HA 0.299 4.647 4.340 0.013 0.000 0.205 165 L C 2.614 179.593 176.870 0.180 0.000 1.073 165 L CA 3.110 58.023 54.840 0.122 0.000 0.745 165 L CB -0.632 41.532 42.059 0.174 0.000 0.900 165 L HN 0.340 nan 8.230 nan 0.000 0.435 166 K N -1.440 119.074 120.400 0.191 0.000 2.097 166 K HA -0.164 4.164 4.320 0.013 0.000 0.206 166 K C 1.800 178.472 176.600 0.119 0.000 1.049 166 K CA 1.806 58.233 56.287 0.232 0.000 0.933 166 K CB -0.122 32.498 32.500 0.200 0.000 0.717 166 K HN 0.399 nan 8.250 nan 0.000 0.442 167 T N 0.584 115.167 114.554 0.048 0.000 2.833 167 T HA -0.103 4.255 4.350 0.013 0.000 0.269 167 T C 1.786 176.439 174.700 -0.077 0.000 1.054 167 T CA 1.232 63.329 62.100 -0.005 0.000 1.135 167 T CB -0.087 68.769 68.868 -0.019 0.000 0.869 167 T HN 0.002 nan 8.240 nan 0.000 0.466 168 V N 0.756 120.579 119.914 -0.152 0.000 2.287 168 V HA -0.149 3.979 4.120 0.013 0.000 0.248 168 V C 2.049 177.836 176.094 -0.512 0.000 1.053 168 V CA 1.759 63.839 62.300 -0.366 0.000 1.027 168 V CB -0.707 30.799 31.823 -0.528 0.000 0.646 168 V HN 0.442 nan 8.190 nan 0.000 0.447 169 F N 0.157 119.933 119.950 -0.289 0.000 2.293 169 F HA -0.026 4.508 4.527 0.012 0.000 0.297 169 F C 2.203 177.924 175.800 -0.133 0.000 1.089 169 F CA 1.069 58.870 58.000 -0.332 0.000 1.377 169 F CB -0.566 37.893 39.000 -0.902 0.000 1.051 169 F HN 0.175 nan 8.300 nan 0.000 0.511 170 D N 0.295 120.733 120.400 0.062 0.000 2.123 170 D HA -0.146 4.502 4.640 0.013 0.000 0.196 170 D C 2.120 178.432 176.300 0.019 0.000 0.992 170 D CA 1.197 55.235 54.000 0.062 0.000 0.833 170 D CB -0.292 40.545 40.800 0.062 0.000 0.954 170 D HN 0.219 nan 8.370 nan 0.000 0.455 171 E N 0.618 120.802 120.200 -0.027 0.000 2.072 171 E HA -0.064 4.294 4.350 0.013 0.000 0.191 171 E C 2.142 178.721 176.600 -0.035 0.000 0.985 171 E CA 0.761 57.142 56.400 -0.032 0.000 0.801 171 E CB -0.307 29.361 29.700 -0.053 0.000 0.750 171 E HN 0.211 nan 8.360 nan 0.000 0.452 172 A N 1.560 124.335 122.820 -0.076 0.000 1.873 172 A HA -0.205 4.123 4.320 0.013 0.000 0.218 172 A C 2.363 179.951 177.584 0.007 0.000 1.193 172 A CA 1.538 53.541 52.037 -0.056 0.000 0.629 172 A CB -0.827 18.108 19.000 -0.108 0.000 0.826 172 A HN 0.180 nan 8.150 nan 0.000 0.447 173 I N -0.777 119.815 120.570 0.037 0.000 2.179 173 I HA -0.277 3.901 4.170 0.013 0.000 0.242 173 I C 2.687 178.828 176.117 0.040 0.000 1.088 173 I CA 1.403 62.738 61.300 0.058 0.000 1.357 173 I CB -0.338 37.714 38.000 0.086 0.000 1.051 173 I HN 0.260 nan 8.210 nan 0.000 0.409 174 R N 0.849 121.368 120.500 0.032 0.000 2.152 174 R HA -0.073 4.275 4.340 0.013 0.000 0.232 174 R C 2.315 178.628 176.300 0.023 0.000 1.117 174 R CA 1.326 57.442 56.100 0.027 0.000 0.981 174 R CB -0.608 29.705 30.300 0.023 0.000 0.870 174 R HN 0.389 nan 8.270 nan 0.000 0.451 175 A N 0.771 123.602 122.820 0.019 0.000 1.972 175 A HA -0.082 4.246 4.320 0.013 0.000 0.219 175 A C 2.325 179.924 177.584 0.024 0.000 1.169 175 A CA 1.308 53.358 52.037 0.021 0.000 0.635 175 A CB -0.170 18.841 19.000 0.019 0.000 0.810 175 A HN 0.108 nan 8.150 nan 0.000 0.446 176 V N -0.778 119.151 119.914 0.024 0.000 2.575 176 V HA -0.010 4.118 4.120 0.013 0.000 0.242 176 V C 2.142 178.251 176.094 0.025 0.000 1.045 176 V CA 1.307 63.622 62.300 0.024 0.000 1.065 176 V CB -0.446 31.391 31.823 0.023 0.000 0.717 176 V HN 0.513 nan 8.190 nan 0.000 0.467 177 L N -0.066 121.174 121.223 0.028 0.000 2.585 177 L HA 0.502 4.850 4.340 0.013 0.000 0.226 177 L C 1.180 178.065 176.870 0.024 0.000 1.113 177 L CA 0.649 55.505 54.840 0.027 0.000 0.876 177 L CB -0.424 41.654 42.059 0.032 0.000 1.072 177 L HN 0.531 nan 8.230 nan 0.000 0.468 178 G N 0.000 108.814 108.800 0.023 0.000 5.446 178 G HA2 0.000 3.968 3.960 0.013 0.000 0.244 178 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 178 G CA 0.000 45.112 45.100 0.020 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925