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_H DATA FIRST_RESID 0 DATA SEQUENCE SMQAIKCVVV GDGAVGKTCL LISYTTNAFP GEYIPTVFDN YSANVMVDGK DATA SEQUENCE PVNLGLWDTA GQEDYDRLRP LSYPQTDVFL ICFSLVSPAS FENVRAKWYP DATA SEQUENCE EVRHHCPHTP ILLVGTKLDL RDDXDTIERL RDKKLAPITY PQGLAMAREI DATA SEQUENCE GSVKYLECSA LTQRGLKTVF DEAIRAVLG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.611 174.600 0.019 0.000 1.055 0 S CA 0.000 58.210 58.200 0.017 0.000 1.107 0 S CB 0.000 63.212 63.200 0.019 0.000 0.593 1 M N 1.624 121.237 119.600 0.021 0.000 2.233 1 M HA 0.388 4.871 4.480 0.005 0.000 0.350 1 M C 0.334 176.650 176.300 0.026 0.000 1.176 1 M CA -0.014 55.299 55.300 0.022 0.000 1.150 1 M CB 0.248 32.861 32.600 0.022 0.000 1.530 1 M HN 0.956 nan 8.290 nan 0.000 0.459 2 Q N 1.866 121.682 119.800 0.027 0.000 2.274 2 Q HA 0.468 4.811 4.340 0.005 0.000 0.280 2 Q C -1.264 174.760 176.000 0.039 0.000 1.047 2 Q CA 0.255 56.077 55.803 0.031 0.000 0.907 2 Q CB 0.493 29.250 28.738 0.030 0.000 1.171 2 Q HN 0.732 nan 8.270 nan 0.000 0.381 3 A N 5.137 127.983 122.820 0.044 0.000 2.422 3 A HA 0.703 5.025 4.320 0.005 0.000 0.302 3 A C -1.234 176.384 177.584 0.057 0.000 1.041 3 A CA -0.713 51.359 52.037 0.058 0.000 0.708 3 A CB 1.100 20.138 19.000 0.064 0.000 1.257 3 A HN 0.735 nan 8.150 nan 0.000 0.414 4 I N 1.790 122.404 120.570 0.074 0.000 2.406 4 I HA 0.348 4.521 4.170 0.005 0.000 0.290 4 I C 0.052 176.224 176.117 0.092 0.000 0.999 4 I CA -0.533 60.806 61.300 0.065 0.000 1.124 4 I CB 2.027 40.071 38.000 0.074 0.000 1.289 4 I HN 0.720 nan 8.210 nan 0.000 0.441 5 K N 6.419 126.838 120.400 0.032 0.000 2.268 5 K HA 0.356 4.679 4.320 0.005 0.000 0.276 5 K C -1.057 175.489 176.600 -0.090 0.000 1.080 5 K CA -0.361 55.926 56.287 0.000 0.000 0.910 5 K CB 1.041 33.437 32.500 -0.173 0.000 1.163 5 K HN 0.709 nan 8.250 nan 0.000 0.465 6 C N 5.404 124.736 119.300 0.053 0.000 2.281 6 C HA 0.577 5.040 4.460 0.005 0.000 0.325 6 C C -0.612 174.421 174.990 0.071 0.000 1.282 6 C CA -0.479 58.549 59.018 0.017 0.000 1.640 6 C CB 0.084 27.905 27.740 0.135 0.000 2.288 6 C HN 0.618 nan 8.230 nan 0.000 0.507 7 V N 7.072 126.923 119.914 -0.106 0.000 2.459 7 V HA 0.488 4.611 4.120 0.005 0.000 0.295 7 V C -0.142 176.068 176.094 0.195 0.000 1.029 7 V CA -0.405 61.940 62.300 0.076 0.000 0.874 7 V CB 1.686 33.487 31.823 -0.037 0.000 0.985 7 V HN 0.723 nan 8.190 nan 0.000 0.438 8 V N 6.034 126.098 119.914 0.251 0.000 2.370 8 V HA 0.626 4.749 4.120 0.005 0.000 0.283 8 V C -0.056 176.118 176.094 0.133 0.000 1.023 8 V CA -0.413 61.990 62.300 0.172 0.000 0.857 8 V CB 1.615 33.528 31.823 0.151 0.000 0.985 8 V HN 0.764 nan 8.190 nan 0.000 0.443 9 V N 2.157 122.083 119.914 0.020 0.000 3.074 9 V HA 1.168 5.291 4.120 0.005 0.000 0.314 9 V C 0.019 175.754 176.094 -0.599 0.000 1.117 9 V CA -0.031 62.130 62.300 -0.231 0.000 1.014 9 V CB 1.701 33.455 31.823 -0.115 0.000 1.057 9 V HN 1.464 nan 8.190 nan 0.000 0.438 10 G N 0.810 108.817 108.800 -1.322 0.000 2.361 10 G HA2 0.298 4.261 3.960 0.005 0.000 0.305 10 G HA3 0.298 4.261 3.960 0.005 0.000 0.305 10 G C -1.607 172.887 174.900 -0.677 0.000 1.367 10 G CA -0.554 43.696 45.100 -1.417 0.000 0.951 10 G HN 0.971 nan 8.290 nan 0.000 0.615 11 D N -0.111 120.322 120.400 0.055 0.000 2.406 11 D HA 0.440 5.082 4.640 0.005 0.000 0.234 11 D C 1.398 177.832 176.300 0.222 0.000 1.196 11 D CA 1.375 55.617 54.000 0.403 0.000 0.881 11 D CB 0.499 41.540 40.800 0.401 0.000 1.205 11 D HN 0.789 nan 8.370 nan 0.000 0.453 12 G N -0.252 108.707 108.800 0.265 0.000 2.559 12 G HA2 0.340 4.303 3.960 0.005 0.000 0.235 12 G HA3 0.340 4.303 3.960 0.005 0.000 0.235 12 G C 0.728 175.739 174.900 0.185 0.000 1.266 12 G CA 0.185 45.419 45.100 0.223 0.000 0.847 12 G HN 0.955 nan 8.290 nan 0.000 0.583 13 A N -0.290 122.635 122.820 0.176 0.000 3.153 13 A HA -0.223 4.100 4.320 0.005 0.000 0.265 13 A C 1.945 179.520 177.584 -0.016 0.000 1.212 13 A CA 2.364 54.422 52.037 0.035 0.000 1.018 13 A CB -2.210 16.829 19.000 0.064 0.000 1.130 13 A HN 2.261 nan 8.150 nan 0.000 0.873 14 V N -3.678 116.255 119.914 0.032 0.000 2.951 14 V HA 0.498 4.621 4.120 0.005 0.000 0.255 14 V C 1.836 177.917 176.094 -0.021 0.000 1.088 14 V CA 1.728 64.039 62.300 0.018 0.000 1.109 14 V CB -0.089 31.760 31.823 0.043 0.000 0.724 14 V HN 2.525 nan 8.190 nan 0.000 0.471 15 G N 0.180 108.965 108.800 -0.026 0.000 2.155 15 G HA2 -0.186 3.777 3.960 0.005 0.000 0.135 15 G HA3 -0.186 3.777 3.960 0.005 0.000 0.135 15 G C 0.470 175.366 174.900 -0.006 0.000 1.023 15 G CA 0.274 45.358 45.100 -0.025 0.000 0.688 15 G HN 0.484 nan 8.290 nan 0.000 0.499 16 K N -0.363 120.041 120.400 0.006 0.000 2.026 16 K HA -0.055 4.268 4.320 0.005 0.000 0.208 16 K C 2.532 179.165 176.600 0.054 0.000 1.048 16 K CA 1.865 58.169 56.287 0.029 0.000 0.929 16 K CB -0.219 32.299 32.500 0.029 0.000 0.713 16 K HN 0.318 nan 8.250 nan 0.000 0.439 17 T N 0.909 115.486 114.554 0.039 0.000 2.770 17 T HA -0.129 4.224 4.350 0.005 0.000 0.263 17 T C 2.185 176.855 174.700 -0.050 0.000 1.039 17 T CA 1.059 63.178 62.100 0.033 0.000 1.142 17 T CB -0.386 68.505 68.868 0.039 0.000 0.868 17 T HN 0.279 nan 8.240 nan 0.000 0.435 18 C N 1.231 120.466 119.300 -0.110 0.000 2.413 18 C HA -0.034 4.429 4.460 0.005 0.000 0.276 18 C C 2.685 177.644 174.990 -0.052 0.000 1.248 18 C CA 0.555 59.443 59.018 -0.217 0.000 1.742 18 C CB -1.439 26.093 27.740 -0.346 0.000 2.017 18 C HN 0.593 nan 8.230 nan 0.000 0.481 19 L N 0.337 121.582 121.223 0.037 0.000 2.013 19 L HA -0.200 4.143 4.340 0.005 0.000 0.212 19 L C 2.374 179.350 176.870 0.177 0.000 1.073 19 L CA 1.928 56.844 54.840 0.127 0.000 0.753 19 L CB -0.379 41.749 42.059 0.115 0.000 0.890 19 L HN 0.337 nan 8.230 nan 0.000 0.432 20 L N -0.628 120.669 121.223 0.123 0.000 2.056 20 L HA -0.196 4.147 4.340 0.005 0.000 0.207 20 L C 2.495 179.278 176.870 -0.144 0.000 1.078 20 L CA 0.718 55.592 54.840 0.056 0.000 0.749 20 L CB -0.475 41.632 42.059 0.080 0.000 0.901 20 L HN 0.304 nan 8.230 nan 0.000 0.433 21 I N -0.963 119.486 120.570 -0.201 0.000 2.353 21 I HA -0.201 3.972 4.170 0.005 0.000 0.248 21 I C 2.747 178.780 176.117 -0.139 0.000 1.119 21 I CA 1.161 62.308 61.300 -0.256 0.000 1.417 21 I CB -1.134 36.710 38.000 -0.260 0.000 1.078 21 I HN 0.185 nan 8.210 nan 0.000 0.421 22 S N 0.234 115.911 115.700 -0.039 0.000 2.368 22 S HA -0.242 4.231 4.470 0.005 0.000 0.225 22 S C 2.191 176.809 174.600 0.030 0.000 1.030 22 S CA 1.258 59.484 58.200 0.044 0.000 0.999 22 S CB -0.399 62.890 63.200 0.149 0.000 0.844 22 S HN 0.451 nan 8.310 nan 0.000 0.459 23 Y N 2.464 122.692 120.300 -0.120 0.000 2.133 23 Y HA -0.096 4.457 4.550 0.004 0.000 0.287 23 Y C 2.751 178.498 175.900 -0.255 0.000 1.134 23 Y CA 2.261 60.233 58.100 -0.214 0.000 1.133 23 Y CB -1.079 37.091 38.460 -0.485 0.000 0.987 23 Y HN 0.457 nan 8.280 nan 0.000 0.502 24 T N -4.124 110.166 114.554 -0.439 0.000 3.067 24 T HA 0.001 4.354 4.350 0.005 0.000 0.257 24 T C 1.359 175.860 174.700 -0.331 0.000 1.105 24 T CA 1.161 62.960 62.100 -0.502 0.000 1.104 24 T CB -0.603 68.038 68.868 -0.379 0.000 0.925 24 T HN 0.471 nan 8.240 nan 0.000 0.498 25 T N -2.066 112.342 114.554 -0.243 0.000 3.016 25 T HA 0.231 4.584 4.350 0.005 0.000 0.271 25 T C 0.721 175.352 174.700 -0.116 0.000 0.968 25 T CA -0.020 61.978 62.100 -0.169 0.000 0.891 25 T CB -0.146 68.631 68.868 -0.152 0.000 1.149 25 T HN 0.206 nan 8.240 nan 0.000 0.524 26 N N 1.154 119.794 118.700 -0.100 0.000 2.778 26 N HA -0.128 4.615 4.740 0.005 0.000 0.249 26 N C 0.005 175.511 175.510 -0.006 0.000 1.069 26 N CA 1.074 54.098 53.050 -0.043 0.000 0.831 26 N CB -1.544 36.914 38.487 -0.049 0.000 1.142 26 N HN 0.953 nan 8.380 nan 0.000 0.573 27 A N -0.222 122.592 122.820 -0.010 0.000 2.340 27 A HA 0.706 5.029 4.320 0.005 0.000 0.331 27 A C -0.581 177.049 177.584 0.076 0.000 1.140 27 A CA -0.538 51.516 52.037 0.028 0.000 0.801 27 A CB 0.847 19.841 19.000 -0.010 0.000 1.234 27 A HN 0.142 nan 8.150 nan 0.000 0.469 28 F N 3.043 122.975 119.950 -0.031 0.000 2.405 28 F HA 0.546 5.076 4.527 0.004 0.000 0.355 28 F C -1.920 173.871 175.800 -0.016 0.000 1.121 28 F CA -2.099 55.888 58.000 -0.022 0.000 1.112 28 F CB 0.942 39.934 39.000 -0.015 0.000 1.126 28 F HN 0.374 nan 8.300 nan 0.000 0.481 29 P HA 0.084 nan 4.420 nan 0.000 0.263 29 P C 0.588 177.827 177.300 -0.102 0.000 1.175 29 P CA 0.396 63.350 63.100 -0.244 0.000 0.761 29 P CB 0.777 32.283 31.700 -0.323 0.000 0.794 30 G N 0.873 109.675 108.800 0.004 0.000 2.551 30 G HA2 0.207 4.170 3.960 0.005 0.000 0.216 30 G HA3 0.207 4.170 3.960 0.005 0.000 0.216 30 G C 0.510 175.453 174.900 0.072 0.000 1.137 30 G CA 0.590 45.733 45.100 0.071 0.000 0.798 30 G HN 0.753 nan 8.290 nan 0.000 0.536 31 E N -0.919 119.307 120.200 0.044 0.000 2.320 31 E HA 0.594 4.947 4.350 0.005 0.000 0.264 31 E C -1.577 175.097 176.600 0.123 0.000 0.923 31 E CA -1.244 55.202 56.400 0.077 0.000 0.796 31 E CB 1.535 31.262 29.700 0.046 0.000 1.262 31 E HN 0.156 nan 8.360 nan 0.000 0.428 32 Y N 1.347 121.648 120.300 0.001 0.000 2.417 32 Y HA 0.622 5.175 4.550 0.004 0.000 0.336 32 Y C -0.879 175.025 175.900 0.007 0.000 0.961 32 Y CA -2.027 56.073 58.100 0.000 0.000 1.215 32 Y CB -0.024 38.452 38.460 0.027 0.000 1.120 32 Y HN 0.469 nan 8.280 nan 0.000 0.499 33 I N 9.241 129.856 120.570 0.076 0.000 2.476 33 I HA 0.309 4.482 4.170 0.005 0.000 0.281 33 I C -2.237 173.876 176.117 -0.008 0.000 1.040 33 I CA -1.938 59.317 61.300 -0.074 0.000 1.094 33 I CB 1.575 39.562 38.000 -0.022 0.000 1.219 33 I HN 0.485 nan 8.210 nan 0.000 0.450 34 P HA 0.073 nan 4.420 nan 0.000 0.266 34 P C -0.301 177.031 177.300 0.055 0.000 1.193 34 P CA 0.147 63.281 63.100 0.058 0.000 0.770 34 P CB 0.416 32.137 31.700 0.036 0.000 0.836 35 T N 1.147 115.747 114.554 0.077 0.000 2.882 35 T HA 0.221 4.574 4.350 0.005 0.000 0.287 35 T C 1.345 176.038 174.700 -0.011 0.000 0.992 35 T CA -0.595 61.518 62.100 0.022 0.000 1.076 35 T CB 1.225 70.111 68.868 0.029 0.000 0.961 35 T HN 0.001 nan 8.240 nan 0.000 0.490 36 V N 1.203 121.049 119.914 -0.114 0.000 2.484 36 V HA 0.398 4.521 4.120 0.005 0.000 0.236 36 V C -0.063 175.987 176.094 -0.074 0.000 1.062 36 V CA 0.613 62.727 62.300 -0.309 0.000 1.081 36 V CB -0.115 31.447 31.823 -0.436 0.000 0.751 36 V HN 0.825 nan 8.190 nan 0.000 0.484 37 F N -0.120 119.720 119.950 -0.183 0.000 2.672 37 F HA 0.567 5.097 4.527 0.005 0.000 0.311 37 F C -2.051 173.645 175.800 -0.173 0.000 1.113 37 F CA -0.899 57.022 58.000 -0.133 0.000 0.996 37 F CB 1.641 40.572 39.000 -0.114 0.000 1.286 37 F HN 0.047 nan 8.300 nan 0.000 0.441 38 D N 3.624 123.191 120.400 -1.388 0.000 2.756 38 D HA 0.215 4.858 4.640 0.005 0.000 0.226 38 D C -1.760 173.483 176.300 -1.761 0.000 1.186 38 D CA -0.556 52.665 54.000 -1.300 0.000 0.845 38 D CB 2.574 42.892 40.800 -0.804 0.000 1.610 38 D HN 0.530 nan 8.370 nan 0.000 0.465 39 N N 1.892 119.780 118.700 -1.354 0.000 2.354 39 N HA 0.273 5.016 4.740 0.005 0.000 0.287 39 N C -1.651 173.319 175.510 -0.900 0.000 1.016 39 N CA -0.187 52.206 53.050 -1.094 0.000 0.871 39 N CB 1.443 39.423 38.487 -0.845 0.000 1.299 39 N HN 0.329 nan 8.380 nan 0.000 0.482 40 Y N 0.178 120.303 120.300 -0.291 0.000 2.524 40 Y HA 0.459 5.012 4.550 0.005 0.000 0.344 40 Y C 0.475 176.301 175.900 -0.122 0.000 1.012 40 Y CA -0.975 57.018 58.100 -0.178 0.000 1.068 40 Y CB 1.863 40.244 38.460 -0.131 0.000 1.249 40 Y HN 0.432 nan 8.280 nan 0.000 0.468 41 S N 0.730 116.474 115.700 0.073 0.000 2.542 41 S HA 0.985 5.457 4.470 0.005 0.000 0.293 41 S C -0.927 173.687 174.600 0.023 0.000 1.089 41 S CA -0.687 57.540 58.200 0.046 0.000 0.961 41 S CB 2.050 65.260 63.200 0.016 0.000 1.062 41 S HN 1.087 nan 8.310 nan 0.000 0.483 42 A N 1.812 124.643 122.820 0.019 0.000 2.587 42 A HA 0.786 5.109 4.320 0.005 0.000 0.293 42 A C -1.250 176.332 177.584 -0.003 0.000 1.087 42 A CA -0.956 51.066 52.037 -0.025 0.000 0.692 42 A CB 1.234 20.186 19.000 -0.081 0.000 1.291 42 A HN 0.744 nan 8.150 nan 0.000 0.407 43 N N -0.164 118.523 118.700 -0.022 0.000 2.443 43 N HA 0.664 5.407 4.740 0.005 0.000 0.295 43 N C -1.154 174.349 175.510 -0.012 0.000 1.076 43 N CA -0.093 52.954 53.050 -0.006 0.000 0.919 43 N CB 1.908 40.390 38.487 -0.009 0.000 1.176 43 N HN 0.403 nan 8.380 nan 0.000 0.487 44 V N 1.927 121.850 119.914 0.015 0.000 2.876 44 V HA 0.419 4.542 4.120 0.005 0.000 0.312 44 V C -0.427 175.682 176.094 0.026 0.000 1.085 44 V CA -0.760 61.554 62.300 0.023 0.000 0.945 44 V CB 2.248 34.109 31.823 0.064 0.000 1.017 44 V HN 0.542 nan 8.190 nan 0.000 0.428 45 M N 3.685 123.298 119.600 0.022 0.000 2.180 45 M HA 0.608 5.091 4.480 0.005 0.000 0.350 45 M C -1.005 175.314 176.300 0.030 0.000 1.125 45 M CA -0.160 55.153 55.300 0.021 0.000 1.031 45 M CB 1.332 33.939 32.600 0.012 0.000 1.623 45 M HN 0.405 nan 8.290 nan 0.000 0.451 46 V N 4.841 124.774 119.914 0.031 0.000 2.407 46 V HA 0.317 4.440 4.120 0.005 0.000 0.291 46 V C -0.473 175.637 176.094 0.027 0.000 1.018 46 V CA -0.851 61.470 62.300 0.035 0.000 0.842 46 V CB 1.578 33.426 31.823 0.041 0.000 0.996 46 V HN 0.912 nan 8.190 nan 0.000 0.426 47 D N 4.514 124.929 120.400 0.025 0.000 2.702 47 D HA -0.219 4.424 4.640 0.005 0.000 0.233 47 D C 1.327 177.637 176.300 0.017 0.000 1.164 47 D CA 1.871 55.883 54.000 0.020 0.000 0.638 47 D CB -1.024 39.787 40.800 0.020 0.000 1.041 47 D HN 1.361 nan 8.370 nan 0.000 0.422 48 G N -1.168 107.642 108.800 0.016 0.000 2.345 48 G HA2 -0.320 3.643 3.960 0.005 0.000 0.218 48 G HA3 -0.320 3.643 3.960 0.005 0.000 0.218 48 G C 0.365 175.273 174.900 0.014 0.000 1.058 48 G CA 0.267 45.375 45.100 0.013 0.000 0.632 48 G HN 0.479 nan 8.290 nan 0.000 0.508 49 K N 2.394 122.804 120.400 0.016 0.000 2.118 49 K HA 0.538 4.861 4.320 0.005 0.000 0.267 49 K C -2.445 174.167 176.600 0.019 0.000 0.991 49 K CA -1.727 54.570 56.287 0.017 0.000 0.916 49 K CB 1.915 34.426 32.500 0.018 0.000 1.041 49 K HN 0.138 nan 8.250 nan 0.000 0.455 50 P HA 0.121 nan 4.420 nan 0.000 0.280 50 P C -0.921 176.394 177.300 0.026 0.000 1.244 50 P CA -0.356 62.756 63.100 0.020 0.000 0.784 50 P CB 1.039 32.748 31.700 0.015 0.000 0.913 51 V N 3.673 123.607 119.914 0.033 0.000 2.588 51 V HA 0.336 4.459 4.120 0.005 0.000 0.304 51 V C 0.356 176.478 176.094 0.047 0.000 1.042 51 V CA -0.788 61.538 62.300 0.042 0.000 0.877 51 V CB 1.842 33.696 31.823 0.052 0.000 0.996 51 V HN 0.607 nan 8.190 nan 0.000 0.425 52 N N 3.644 122.375 118.700 0.051 0.000 2.419 52 N HA 0.373 5.115 4.740 0.005 0.000 0.264 52 N C -1.327 174.233 175.510 0.082 0.000 1.031 52 N CA -0.559 52.525 53.050 0.057 0.000 0.951 52 N CB 1.454 39.973 38.487 0.054 0.000 1.101 52 N HN 0.523 nan 8.380 nan 0.000 0.488 53 L N 3.819 125.097 121.223 0.092 0.000 2.287 53 L HA 0.561 4.904 4.340 0.005 0.000 0.287 53 L C -0.050 176.910 176.870 0.150 0.000 1.022 53 L CA -0.384 54.534 54.840 0.131 0.000 0.814 53 L CB 1.061 43.206 42.059 0.143 0.000 1.217 53 L HN 0.559 nan 8.230 nan 0.000 0.420 54 G N 6.184 115.109 108.800 0.209 0.000 2.368 54 G HA2 0.601 4.564 3.960 0.005 0.000 0.320 54 G HA3 0.601 4.564 3.960 0.005 0.000 0.320 54 G C -1.301 173.833 174.900 0.391 0.000 1.158 54 G CA -0.516 44.748 45.100 0.273 0.000 0.912 54 G HN 0.571 nan 8.290 nan 0.000 0.456 55 L N 1.936 123.334 121.223 0.291 0.000 2.343 55 L HA 0.419 4.762 4.340 0.005 0.000 0.278 55 L C -1.181 175.816 176.870 0.211 0.000 0.996 55 L CA -0.757 54.301 54.840 0.362 0.000 0.831 55 L CB 1.835 44.109 42.059 0.358 0.000 1.232 55 L HN 0.472 nan 8.230 nan 0.000 0.413 56 W N 2.410 123.772 121.300 0.103 0.000 2.283 56 W HA 0.311 4.974 4.660 0.005 0.000 0.317 56 W C 0.006 176.586 176.519 0.102 0.000 1.042 56 W CA -0.608 56.812 57.345 0.125 0.000 1.348 56 W CB 0.876 30.504 29.460 0.280 0.000 1.216 56 W HN 0.294 nan 8.180 nan 0.000 0.404 57 D N 2.841 123.225 120.400 -0.027 0.000 2.359 57 D HA 0.251 4.894 4.640 0.005 0.000 0.230 57 D C 0.166 176.499 176.300 0.054 0.000 1.118 57 D CA 0.032 54.038 54.000 0.011 0.000 0.844 57 D CB 0.854 41.621 40.800 -0.055 0.000 1.059 57 D HN 0.267 nan 8.370 nan 0.000 0.493 58 T N 0.214 114.895 114.554 0.213 0.000 2.936 58 T HA 0.749 5.102 4.350 0.005 0.000 0.282 58 T C 0.195 175.004 174.700 0.182 0.000 1.003 58 T CA -1.040 61.228 62.100 0.279 0.000 1.005 58 T CB 1.506 70.568 68.868 0.324 0.000 1.097 58 T HN 0.315 nan 8.240 nan 0.000 0.532 59 A N 0.559 123.505 122.820 0.209 0.000 2.404 59 A HA 0.580 4.903 4.320 0.005 0.000 0.273 59 A C 1.497 179.239 177.584 0.264 0.000 1.144 59 A CA -0.216 51.954 52.037 0.222 0.000 0.806 59 A CB -0.308 18.853 19.000 0.268 0.000 1.080 59 A HN 1.165 nan 8.150 nan 0.000 0.509 60 G N 1.461 110.400 108.800 0.231 0.000 2.484 60 G HA2 -0.017 3.946 3.960 0.005 0.000 0.218 60 G HA3 -0.017 3.946 3.960 0.005 0.000 0.218 60 G C 0.671 175.786 174.900 0.359 0.000 1.130 60 G CA 0.086 45.357 45.100 0.286 0.000 0.784 60 G HN 0.803 nan 8.290 nan 0.000 0.543 61 Q N 0.404 120.390 119.800 0.310 0.000 2.244 61 Q HA 0.092 4.435 4.340 0.005 0.000 0.278 61 Q C 1.171 177.304 176.000 0.221 0.000 1.093 61 Q CA -0.129 55.824 55.803 0.251 0.000 0.916 61 Q CB 1.048 29.936 28.738 0.250 0.000 1.159 61 Q HN 0.553 nan 8.270 nan 0.000 0.384 62 E N 2.899 123.189 120.200 0.149 0.000 2.130 62 E HA -0.294 4.058 4.350 0.005 0.000 0.196 62 E C 0.457 177.061 176.600 0.006 0.000 0.998 62 E CA 1.517 57.964 56.400 0.078 0.000 0.806 62 E CB 0.278 29.998 29.700 0.034 0.000 0.738 62 E HN 0.633 nan 8.360 nan 0.000 0.459 63 D N -0.687 119.662 120.400 -0.086 0.000 2.265 63 D HA -0.163 4.480 4.640 0.005 0.000 0.208 63 D C 0.478 176.574 176.300 -0.340 0.000 0.977 63 D CA 1.001 54.850 54.000 -0.252 0.000 0.871 63 D CB -0.102 40.452 40.800 -0.409 0.000 0.925 63 D HN 0.440 nan 8.370 nan 0.000 0.485 64 Y N 0.121 120.464 120.300 0.071 0.000 2.625 64 Y HA 0.082 4.635 4.550 0.004 0.000 0.285 64 Y C 1.370 177.311 175.900 0.068 0.000 1.168 64 Y CA -0.669 57.472 58.100 0.068 0.000 1.250 64 Y CB 0.486 38.998 38.460 0.087 0.000 1.130 64 Y HN -0.216 nan 8.280 nan 0.000 0.526 65 D N 1.079 121.567 120.400 0.148 0.000 2.172 65 D HA -0.236 4.406 4.640 0.005 0.000 0.196 65 D C 2.158 178.503 176.300 0.075 0.000 0.999 65 D CA 1.508 55.573 54.000 0.108 0.000 0.856 65 D CB -0.054 40.773 40.800 0.044 0.000 0.934 65 D HN 0.514 nan 8.370 nan 0.000 0.453 66 R N 0.141 120.682 120.500 0.069 0.000 2.189 66 R HA -0.029 4.314 4.340 0.005 0.000 0.218 66 R C 2.078 178.387 176.300 0.015 0.000 1.074 66 R CA 0.682 56.805 56.100 0.038 0.000 0.991 66 R CB -0.474 29.850 30.300 0.040 0.000 0.883 66 R HN 0.190 nan 8.270 nan 0.000 0.457 67 L N 0.958 122.209 121.223 0.046 0.000 2.307 67 L HA 0.156 4.498 4.340 0.005 0.000 0.211 67 L C 2.569 179.374 176.870 -0.108 0.000 1.099 67 L CA 1.072 55.900 54.840 -0.019 0.000 0.816 67 L CB -0.285 41.787 42.059 0.022 0.000 0.952 67 L HN 0.069 nan 8.230 nan 0.000 0.455 68 R N 0.050 120.507 120.500 -0.072 0.000 2.080 68 R HA -0.119 4.224 4.340 0.005 0.000 0.236 68 R C -0.673 175.264 176.300 -0.604 0.000 1.137 68 R CA 1.974 57.981 56.100 -0.154 0.000 0.943 68 R CB -1.241 29.085 30.300 0.044 0.000 0.846 68 R HN 0.305 nan 8.270 nan 0.000 0.431 69 P HA -0.086 nan 4.420 nan 0.000 0.231 69 P C 0.621 177.480 177.300 -0.734 0.000 1.158 69 P CA 0.961 63.295 63.100 -1.276 0.000 0.763 69 P CB -0.016 31.162 31.700 -0.870 0.000 0.805 70 L N -0.651 120.314 121.223 -0.430 0.000 2.275 70 L HA -0.113 4.230 4.340 0.005 0.000 0.215 70 L C 2.148 178.882 176.870 -0.227 0.000 1.119 70 L CA 1.633 56.319 54.840 -0.256 0.000 0.790 70 L CB -0.944 40.995 42.059 -0.199 0.000 0.919 70 L HN 0.145 nan 8.230 nan 0.000 0.443 71 S N -1.849 113.688 115.700 -0.271 0.000 2.527 71 S HA -0.079 4.394 4.470 0.005 0.000 0.222 71 S C 1.763 176.307 174.600 -0.092 0.000 0.985 71 S CA 0.140 58.270 58.200 -0.117 0.000 0.921 71 S CB -0.313 62.985 63.200 0.164 0.000 0.772 71 S HN 0.305 nan 8.310 nan 0.000 0.529 72 Y N 2.259 122.483 120.300 -0.127 0.000 2.263 72 Y HA 0.279 4.832 4.550 0.005 0.000 0.292 72 Y C -1.751 174.099 175.900 -0.084 0.000 1.130 72 Y CA -1.805 56.278 58.100 -0.030 0.000 1.179 72 Y CB -2.260 36.216 38.460 0.027 0.000 0.998 72 Y HN 0.229 nan 8.280 nan 0.000 0.532 73 P HA 0.045 nan 4.420 nan 0.000 0.264 73 P C 0.289 177.526 177.300 -0.105 0.000 1.193 73 P CA 1.171 64.269 63.100 -0.004 0.000 0.763 73 P CB 0.637 32.331 31.700 -0.011 0.000 0.810 74 Q N -0.824 118.932 119.800 -0.074 0.000 2.493 74 Q HA -0.145 4.198 4.340 0.005 0.000 0.260 74 Q C 0.376 176.266 176.000 -0.184 0.000 0.905 74 Q CA 1.504 57.245 55.803 -0.102 0.000 1.140 74 Q CB -3.247 25.438 28.738 -0.088 0.000 1.435 74 Q HN 0.716 nan 8.270 nan 0.000 0.581 75 T N 1.313 115.724 114.554 -0.239 0.000 2.916 75 T HA 0.154 4.507 4.350 0.005 0.000 0.303 75 T C 1.016 175.544 174.700 -0.288 0.000 1.025 75 T CA 0.144 62.001 62.100 -0.405 0.000 1.142 75 T CB 0.591 69.018 68.868 -0.735 0.000 0.947 75 T HN 0.277 nan 8.240 nan 0.000 0.544 76 D N 1.052 121.295 120.400 -0.261 0.000 2.262 76 D HA 0.134 4.777 4.640 0.005 0.000 0.212 76 D C 0.474 176.687 176.300 -0.146 0.000 0.964 76 D CA 0.618 54.532 54.000 -0.145 0.000 0.875 76 D CB 0.576 41.328 40.800 -0.081 0.000 0.996 76 D HN 0.302 nan 8.370 nan 0.000 0.497 77 V N 0.376 120.143 119.914 -0.244 0.000 2.891 77 V HA 0.372 4.495 4.120 0.005 0.000 0.304 77 V C -1.878 174.024 176.094 -0.319 0.000 1.171 77 V CA -0.790 61.407 62.300 -0.171 0.000 0.943 77 V CB 1.911 33.700 31.823 -0.056 0.000 1.037 77 V HN -0.176 nan 8.190 nan 0.000 0.427 78 F N 5.892 125.824 119.950 -0.030 0.000 2.420 78 F HA 0.614 5.144 4.527 0.005 0.000 0.342 78 F C 0.221 176.001 175.800 -0.033 0.000 1.113 78 F CA -0.673 57.306 58.000 -0.034 0.000 1.059 78 F CB 1.736 40.703 39.000 -0.054 0.000 1.128 78 F HN 0.255 nan 8.300 nan 0.000 0.475 79 L N 5.414 126.721 121.223 0.140 0.000 2.255 79 L HA 0.436 4.778 4.340 0.005 0.000 0.289 79 L C -0.413 176.503 176.870 0.077 0.000 1.046 79 L CA -0.358 54.513 54.840 0.053 0.000 0.816 79 L CB 0.653 42.679 42.059 -0.055 0.000 1.197 79 L HN 0.536 nan 8.230 nan 0.000 0.427 80 I N 2.870 123.489 120.570 0.081 0.000 2.325 80 I HA 0.231 4.404 4.170 0.005 0.000 0.291 80 I C -0.171 175.986 176.117 0.066 0.000 1.019 80 I CA -0.169 61.159 61.300 0.046 0.000 1.302 80 I CB 1.193 39.262 38.000 0.115 0.000 1.401 80 I HN 0.619 nan 8.210 nan 0.000 0.485 81 C N 6.752 126.038 119.300 -0.024 0.000 2.411 81 C HA 0.737 5.200 4.460 0.005 0.000 0.330 81 C C -0.231 174.840 174.990 0.134 0.000 1.224 81 C CA -0.670 58.351 59.018 0.005 0.000 1.770 81 C CB 0.571 28.267 27.740 -0.073 0.000 2.297 81 C HN 0.670 nan 8.230 nan 0.000 0.507 82 F N 0.204 120.203 119.950 0.081 0.000 2.613 82 F HA 0.713 5.242 4.527 0.005 0.000 0.310 82 F C -0.327 175.540 175.800 0.112 0.000 1.085 82 F CA -0.809 57.274 58.000 0.139 0.000 0.945 82 F CB 0.982 40.146 39.000 0.273 0.000 1.298 82 F HN 0.438 nan 8.300 nan 0.000 0.455 83 S N 2.910 118.673 115.700 0.105 0.000 2.523 83 S HA 0.338 4.811 4.470 0.005 0.000 0.275 83 S C 0.918 175.566 174.600 0.081 0.000 1.281 83 S CA -0.704 57.491 58.200 -0.008 0.000 1.050 83 S CB 0.449 63.682 63.200 0.055 0.000 0.937 83 S HN 0.829 nan 8.310 nan 0.000 0.492 84 L N 4.456 125.638 121.223 -0.069 0.000 2.353 84 L HA -0.054 4.289 4.340 0.005 0.000 0.220 84 L C 1.725 178.638 176.870 0.073 0.000 1.133 84 L CA 0.878 55.746 54.840 0.046 0.000 0.798 84 L CB -0.473 41.577 42.059 -0.015 0.000 0.922 84 L HN 0.789 nan 8.230 nan 0.000 0.445 85 V N -5.660 114.289 119.914 0.059 0.000 3.376 85 V HA 0.198 4.321 4.120 0.005 0.000 0.313 85 V C 0.667 176.808 176.094 0.079 0.000 1.393 85 V CA -0.186 62.146 62.300 0.054 0.000 1.125 85 V CB 0.443 32.284 31.823 0.030 0.000 1.037 85 V HN 0.199 nan 8.190 nan 0.000 0.440 86 S N 1.316 117.093 115.700 0.128 0.000 2.542 86 S HA 0.549 5.022 4.470 0.005 0.000 0.245 86 S C -1.653 173.067 174.600 0.200 0.000 1.325 86 S CA -1.014 57.276 58.200 0.150 0.000 1.176 86 S CB 1.531 64.826 63.200 0.159 0.000 1.045 86 S HN 0.250 nan 8.310 nan 0.000 0.481 87 P HA -0.092 nan 4.420 nan 0.000 0.217 87 P C 1.399 178.822 177.300 0.204 0.000 1.148 87 P CA 1.265 64.468 63.100 0.171 0.000 0.828 87 P CB 0.140 31.905 31.700 0.108 0.000 0.783 88 A N 0.114 123.031 122.820 0.162 0.000 1.898 88 A HA -0.184 4.139 4.320 0.005 0.000 0.216 88 A C 2.411 180.107 177.584 0.186 0.000 1.181 88 A CA 2.215 54.337 52.037 0.143 0.000 0.620 88 A CB -1.589 17.481 19.000 0.116 0.000 0.819 88 A HN 0.349 nan 8.150 nan 0.000 0.442 89 S N -1.163 114.686 115.700 0.249 0.000 2.382 89 S HA -0.173 4.300 4.470 0.005 0.000 0.228 89 S C 1.819 176.637 174.600 0.363 0.000 1.027 89 S CA 1.440 59.838 58.200 0.330 0.000 0.991 89 S CB -0.670 62.741 63.200 0.352 0.000 0.823 89 S HN 0.490 nan 8.310 nan 0.000 0.469 90 F N 2.953 122.963 119.950 0.100 0.000 2.084 90 F HA -0.020 4.510 4.527 0.005 0.000 0.296 90 F C 2.638 178.358 175.800 -0.133 0.000 1.111 90 F CA 1.820 59.692 58.000 -0.214 0.000 1.224 90 F CB -1.031 37.773 39.000 -0.327 0.000 0.991 90 F HN 0.202 nan 8.300 nan 0.000 0.471 91 E N 0.144 120.312 120.200 -0.053 0.000 2.130 91 E HA -0.240 4.113 4.350 0.005 0.000 0.196 91 E C 1.891 178.426 176.600 -0.108 0.000 0.998 91 E CA 1.327 57.639 56.400 -0.145 0.000 0.806 91 E CB -0.797 28.884 29.700 -0.031 0.000 0.738 91 E HN 0.470 nan 8.360 nan 0.000 0.459 92 N N -0.002 118.707 118.700 0.015 0.000 2.453 92 N HA -0.048 4.695 4.740 0.005 0.000 0.183 92 N C 1.731 177.302 175.510 0.101 0.000 1.041 92 N CA 0.577 53.642 53.050 0.025 0.000 0.900 92 N CB -0.176 38.383 38.487 0.120 0.000 0.961 92 N HN 0.180 nan 8.380 nan 0.000 0.443 93 V N 1.301 121.317 119.914 0.170 0.000 2.287 93 V HA -0.229 3.894 4.120 0.005 0.000 0.248 93 V C 2.586 178.706 176.094 0.044 0.000 1.053 93 V CA 1.764 64.179 62.300 0.192 0.000 1.027 93 V CB -0.371 31.429 31.823 -0.038 0.000 0.646 93 V HN 0.361 nan 8.190 nan 0.000 0.447 94 R N 0.037 120.464 120.500 -0.121 0.000 2.080 94 R HA -0.009 4.334 4.340 0.005 0.000 0.222 94 R C 2.252 178.521 176.300 -0.052 0.000 1.107 94 R CA 1.391 57.420 56.100 -0.118 0.000 0.980 94 R CB -0.361 29.803 30.300 -0.227 0.000 0.879 94 R HN 0.428 nan 8.270 nan 0.000 0.439 95 A N 0.967 123.729 122.820 -0.098 0.000 1.929 95 A HA -0.127 4.196 4.320 0.005 0.000 0.216 95 A C 1.990 179.476 177.584 -0.164 0.000 1.176 95 A CA 1.565 53.535 52.037 -0.112 0.000 0.628 95 A CB -0.151 18.780 19.000 -0.116 0.000 0.816 95 A HN 0.413 nan 8.150 nan 0.000 0.444 96 K N -2.595 117.644 120.400 -0.269 0.000 2.354 96 K HA 0.072 4.395 4.320 0.005 0.000 0.210 96 K C 1.749 178.111 176.600 -0.397 0.000 1.184 96 K CA 0.140 56.141 56.287 -0.477 0.000 0.880 96 K CB -0.226 31.742 32.500 -0.887 0.000 1.328 96 K HN 0.451 nan 8.250 nan 0.000 0.466 97 W N 0.344 121.668 121.300 0.039 0.000 2.407 97 W HA -0.091 4.572 4.660 0.004 0.000 0.305 97 W C 2.174 178.688 176.519 -0.008 0.000 1.196 97 W CA 0.803 58.167 57.345 0.031 0.000 1.311 97 W CB -0.535 28.960 29.460 0.059 0.000 1.135 97 W HN 0.210 nan 8.180 nan 0.000 0.514 98 Y N 2.221 122.579 120.300 0.096 0.000 2.097 98 Y HA -0.187 4.366 4.550 0.005 0.000 0.282 98 Y C -0.738 175.130 175.900 -0.053 0.000 1.152 98 Y CA 1.682 59.774 58.100 -0.013 0.000 1.136 98 Y CB -1.906 36.532 38.460 -0.036 0.000 0.975 98 Y HN -0.207 nan 8.280 nan 0.000 0.498 99 P HA -0.154 nan 4.420 nan 0.000 0.217 99 P C 1.289 178.477 177.300 -0.187 0.000 1.150 99 P CA 2.150 65.067 63.100 -0.306 0.000 0.832 99 P CB -0.112 31.500 31.700 -0.146 0.000 0.787 100 E N -0.145 120.005 120.200 -0.083 0.000 2.051 100 E HA -0.129 4.224 4.350 0.005 0.000 0.192 100 E C 1.856 178.518 176.600 0.103 0.000 0.991 100 E CA 1.151 57.593 56.400 0.070 0.000 0.799 100 E CB -0.354 29.433 29.700 0.146 0.000 0.748 100 E HN -0.096 nan 8.360 nan 0.000 0.449 101 V N 1.410 121.233 119.914 -0.152 0.000 2.295 101 V HA -0.236 3.887 4.120 0.005 0.000 0.246 101 V C 2.495 178.356 176.094 -0.390 0.000 1.049 101 V CA 1.731 63.702 62.300 -0.549 0.000 1.024 101 V CB -0.512 30.775 31.823 -0.892 0.000 0.648 101 V HN 0.245 nan 8.190 nan 0.000 0.447 102 R N -0.726 119.552 120.500 -0.370 0.000 2.189 102 R HA -0.107 4.236 4.340 0.005 0.000 0.218 102 R C 2.163 178.319 176.300 -0.240 0.000 1.074 102 R CA 1.223 57.104 56.100 -0.365 0.000 0.991 102 R CB -0.797 29.150 30.300 -0.588 0.000 0.883 102 R HN 0.715 nan 8.270 nan 0.000 0.457 103 H N -0.230 118.687 119.070 -0.256 0.000 2.389 103 H HA -0.084 4.475 4.556 0.005 0.000 0.299 103 H C 1.345 176.495 175.328 -0.297 0.000 1.081 103 H CA 2.036 57.921 56.048 -0.271 0.000 1.345 103 H CB 0.118 29.704 29.762 -0.294 0.000 1.393 103 H HN 0.292 nan 8.280 nan 0.000 0.520 104 H N -2.178 116.857 119.070 -0.057 0.000 2.486 104 H HA 0.277 4.835 4.556 0.005 0.000 0.287 104 H C 0.235 175.533 175.328 -0.051 0.000 1.010 104 H CA 0.918 56.954 56.048 -0.020 0.000 1.324 104 H CB 0.591 30.497 29.762 0.240 0.000 1.446 104 H HN 0.181 nan 8.280 nan 0.000 0.537 105 C N 1.756 121.059 119.300 0.006 0.000 2.814 105 C HA 0.220 4.683 4.460 0.005 0.000 0.269 105 C C -1.591 173.338 174.990 -0.102 0.000 1.090 105 C CA -1.377 57.646 59.018 0.008 0.000 1.492 105 C CB 1.360 29.191 27.740 0.151 0.000 1.825 105 C HN 0.319 nan 8.230 nan 0.000 0.442 106 P HA -0.125 nan 4.420 nan 0.000 0.219 106 P C 0.837 177.805 177.300 -0.554 0.000 1.146 106 P CA 1.636 64.508 63.100 -0.381 0.000 0.808 106 P CB 0.060 31.525 31.700 -0.392 0.000 0.779 107 H N -4.380 114.698 119.070 0.013 0.000 3.540 107 H HA 0.195 4.754 4.556 0.005 0.000 0.259 107 H C 0.063 175.429 175.328 0.063 0.000 1.197 107 H CA 0.045 56.113 56.048 0.034 0.000 1.136 107 H CB 0.036 29.813 29.762 0.025 0.000 1.605 107 H HN -0.020 nan 8.280 nan 0.000 0.657 108 T N 4.696 119.358 114.554 0.180 0.000 2.908 108 T HA 0.058 4.411 4.350 0.005 0.000 0.301 108 T C -2.266 172.560 174.700 0.209 0.000 1.019 108 T CA -0.712 61.504 62.100 0.193 0.000 1.152 108 T CB 0.769 69.809 68.868 0.287 0.000 0.966 108 T HN 0.055 nan 8.240 nan 0.000 0.540 109 P HA 0.091 nan 4.420 nan 0.000 0.261 109 P C -0.559 176.856 177.300 0.191 0.000 1.165 109 P CA 0.421 63.600 63.100 0.132 0.000 0.759 109 P CB 0.182 31.927 31.700 0.074 0.000 0.772 110 I N 4.038 124.707 120.570 0.165 0.000 2.406 110 I HA 0.250 4.423 4.170 0.005 0.000 0.290 110 I C -0.411 175.775 176.117 0.115 0.000 0.999 110 I CA -0.893 60.510 61.300 0.172 0.000 1.124 110 I CB 1.434 39.523 38.000 0.149 0.000 1.289 110 I HN 0.041 nan 8.210 nan 0.000 0.441 111 L N 6.863 128.141 121.223 0.091 0.000 2.296 111 L HA 0.409 4.752 4.340 0.005 0.000 0.286 111 L C -0.489 176.431 176.870 0.083 0.000 1.023 111 L CA -0.427 54.446 54.840 0.056 0.000 0.812 111 L CB 1.416 43.463 42.059 -0.019 0.000 1.223 111 L HN 0.392 nan 8.230 nan 0.000 0.421 112 L N 4.960 126.269 121.223 0.142 0.000 2.278 112 L HA 0.502 4.845 4.340 0.005 0.000 0.287 112 L C -0.624 176.367 176.870 0.202 0.000 1.072 112 L CA 0.145 55.135 54.840 0.249 0.000 0.819 112 L CB 0.995 43.280 42.059 0.377 0.000 1.176 112 L HN 0.329 nan 8.230 nan 0.000 0.435 113 V N 5.096 125.075 119.914 0.109 0.000 2.357 113 V HA 0.578 4.701 4.120 0.005 0.000 0.284 113 V C 0.678 176.611 176.094 -0.267 0.000 1.018 113 V CA -0.548 61.688 62.300 -0.107 0.000 0.841 113 V CB 1.264 32.994 31.823 -0.155 0.000 0.991 113 V HN 0.883 nan 8.190 nan 0.000 0.437 114 G N 3.107 111.641 108.800 -0.443 0.000 2.333 114 G HA2 0.534 4.497 3.960 0.005 0.000 0.290 114 G HA3 0.534 4.497 3.960 0.005 0.000 0.290 114 G C 0.207 174.814 174.900 -0.488 0.000 1.150 114 G CA -0.024 44.564 45.100 -0.854 0.000 0.895 114 G HN 0.763 nan 8.290 nan 0.000 0.444 115 T N -0.541 113.741 114.554 -0.453 0.000 2.936 115 T HA 0.499 4.851 4.350 0.005 0.000 0.282 115 T C 0.357 174.970 174.700 -0.145 0.000 1.003 115 T CA -0.742 61.227 62.100 -0.219 0.000 1.005 115 T CB 1.282 70.060 68.868 -0.150 0.000 1.097 115 T HN 0.680 nan 8.240 nan 0.000 0.532 116 K N -0.108 120.249 120.400 -0.072 0.000 3.117 116 K HA -0.149 4.174 4.320 0.005 0.000 0.269 116 K C 0.687 177.259 176.600 -0.046 0.000 1.098 116 K CA 0.469 56.732 56.287 -0.041 0.000 0.785 116 K CB -1.889 30.594 32.500 -0.029 0.000 1.242 116 K HN 0.523 nan 8.250 nan 0.000 0.491 117 L N 2.200 123.392 121.223 -0.053 0.000 2.129 117 L HA -0.208 4.135 4.340 0.005 0.000 0.212 117 L C 2.281 179.133 176.870 -0.029 0.000 1.087 117 L CA 2.607 57.423 54.840 -0.039 0.000 0.757 117 L CB -0.349 41.686 42.059 -0.039 0.000 0.896 117 L HN 0.440 nan 8.230 nan 0.000 0.434 118 D N -0.826 119.552 120.400 -0.036 0.000 2.218 118 D HA -0.259 4.383 4.640 0.005 0.000 0.204 118 D C 1.956 178.236 176.300 -0.033 0.000 0.976 118 D CA 1.493 55.469 54.000 -0.040 0.000 0.853 118 D CB -0.457 40.306 40.800 -0.061 0.000 0.939 118 D HN 0.495 nan 8.370 nan 0.000 0.481 119 L N -0.159 121.047 121.223 -0.028 0.000 2.418 119 L HA 0.099 4.441 4.340 0.005 0.000 0.218 119 L C 2.821 179.686 176.870 -0.008 0.000 1.125 119 L CA 0.049 54.878 54.840 -0.018 0.000 0.835 119 L CB -0.297 41.754 42.059 -0.013 0.000 0.953 119 L HN -0.056 nan 8.230 nan 0.000 0.454 120 R N 1.372 121.868 120.500 -0.007 0.000 2.189 120 R HA -0.140 4.203 4.340 0.005 0.000 0.218 120 R C 0.390 176.691 176.300 0.001 0.000 1.074 120 R CA 1.495 57.596 56.100 0.003 0.000 0.991 120 R CB 0.064 30.371 30.300 0.010 0.000 0.883 120 R HN 0.525 nan 8.270 nan 0.000 0.457 121 D N -1.208 119.189 120.400 -0.005 0.000 2.755 121 D HA 0.106 4.749 4.640 0.005 0.000 0.257 121 D C -0.566 175.729 176.300 -0.010 0.000 1.291 121 D CA -0.577 53.419 54.000 -0.006 0.000 0.836 121 D CB 0.576 41.370 40.800 -0.009 0.000 1.059 121 D HN 0.046 nan 8.370 nan 0.000 0.486 125 T N 0.428 114.986 114.554 0.006 0.000 2.867 125 T HA 0.093 4.446 4.350 0.005 0.000 0.268 125 T C 2.165 176.873 174.700 0.012 0.000 1.057 125 T CA 1.383 63.489 62.100 0.010 0.000 1.136 125 T CB -0.314 68.558 68.868 0.007 0.000 0.874 125 T HN 0.513 nan 8.240 nan 0.000 0.466 126 I N 1.380 121.956 120.570 0.009 0.000 2.179 126 I HA -0.153 4.020 4.170 0.005 0.000 0.242 126 I C 3.202 179.326 176.117 0.011 0.000 1.088 126 I CA 1.778 63.084 61.300 0.010 0.000 1.357 126 I CB -0.682 37.323 38.000 0.007 0.000 1.051 126 I HN 0.332 nan 8.210 nan 0.000 0.409 127 E N 1.400 121.606 120.200 0.010 0.000 2.085 127 E HA -0.259 4.094 4.350 0.005 0.000 0.194 127 E C 2.223 178.831 176.600 0.013 0.000 0.994 127 E CA 1.566 57.973 56.400 0.010 0.000 0.801 127 E CB -0.798 28.907 29.700 0.009 0.000 0.743 127 E HN 0.497 nan 8.360 nan 0.000 0.453 128 R N -0.702 119.807 120.500 0.015 0.000 2.148 128 R HA 0.104 4.446 4.340 0.005 0.000 0.227 128 R C 2.558 178.870 176.300 0.021 0.000 1.103 128 R CA 1.183 57.294 56.100 0.018 0.000 0.983 128 R CB -0.284 30.027 30.300 0.019 0.000 0.874 128 R HN 0.401 nan 8.270 nan 0.000 0.451 129 L N -0.356 120.880 121.223 0.021 0.000 2.162 129 L HA -0.085 4.258 4.340 0.005 0.000 0.205 129 L C 3.187 180.069 176.870 0.021 0.000 1.086 129 L CA 1.046 55.900 54.840 0.024 0.000 0.778 129 L CB -0.550 41.524 42.059 0.025 0.000 0.928 129 L HN 0.173 nan 8.230 nan 0.000 0.446 130 R N 0.343 120.853 120.500 0.017 0.000 2.096 130 R HA -0.246 4.097 4.340 0.005 0.000 0.240 130 R C 1.767 178.076 176.300 0.015 0.000 1.139 130 R CA 2.262 58.371 56.100 0.015 0.000 0.952 130 R CB -1.747 28.560 30.300 0.012 0.000 0.854 130 R HN 0.350 nan 8.270 nan 0.000 0.436 131 D N 0.229 120.638 120.400 0.016 0.000 2.172 131 D HA -0.103 4.540 4.640 0.005 0.000 0.196 131 D C 1.569 177.879 176.300 0.017 0.000 0.999 131 D CA 1.934 55.944 54.000 0.016 0.000 0.856 131 D CB -0.178 40.632 40.800 0.016 0.000 0.934 131 D HN 0.455 nan 8.370 nan 0.000 0.453 132 K N -0.365 120.047 120.400 0.020 0.000 2.476 132 K HA 0.248 4.571 4.320 0.005 0.000 0.196 132 K C 1.030 177.643 176.600 0.022 0.000 1.025 132 K CA 0.637 56.937 56.287 0.023 0.000 1.138 132 K CB -0.808 31.708 32.500 0.028 0.000 0.860 132 K HN 0.458 nan 8.250 nan 0.000 0.515 133 K N 0.065 120.476 120.400 0.019 0.000 3.117 133 K HA -0.183 4.140 4.320 0.005 0.000 0.269 133 K C 0.028 176.640 176.600 0.020 0.000 1.098 133 K CA 1.650 57.948 56.287 0.017 0.000 0.785 133 K CB -2.849 29.660 32.500 0.016 0.000 1.242 133 K HN 0.480 nan 8.250 nan 0.000 0.491 134 L N -2.019 119.217 121.223 0.022 0.000 2.283 134 L HA 0.972 5.314 4.340 0.005 0.000 0.259 134 L C 0.463 177.345 176.870 0.020 0.000 1.027 134 L CA -0.902 53.953 54.840 0.025 0.000 0.828 134 L CB 2.482 44.561 42.059 0.033 0.000 1.380 134 L HN 0.651 nan 8.230 nan 0.000 0.425 135 A N 0.552 123.383 122.820 0.018 0.000 2.587 135 A HA 0.889 5.212 4.320 0.005 0.000 0.293 135 A C -2.817 174.771 177.584 0.007 0.000 1.087 135 A CA -1.298 50.746 52.037 0.011 0.000 0.692 135 A CB 1.546 20.549 19.000 0.006 0.000 1.291 135 A HN 0.362 nan 8.150 nan 0.000 0.407 136 P HA 0.246 nan 4.420 nan 0.000 0.269 136 P C -0.424 176.855 177.300 -0.034 0.000 1.215 136 P CA -0.096 63.005 63.100 0.002 0.000 0.780 136 P CB 0.272 31.978 31.700 0.011 0.000 0.898 137 I N 1.590 122.122 120.570 -0.064 0.000 2.533 137 I HA 0.055 4.228 4.170 0.005 0.000 0.284 137 I C 1.546 177.619 176.117 -0.072 0.000 1.109 137 I CA 0.258 61.442 61.300 -0.193 0.000 1.412 137 I CB -0.271 37.499 38.000 -0.383 0.000 1.396 137 I HN 0.417 nan 8.210 nan 0.000 0.543 138 T N 3.171 117.678 114.554 -0.078 0.000 2.874 138 T HA 0.150 4.503 4.350 0.005 0.000 0.281 138 T C 1.092 175.838 174.700 0.076 0.000 0.994 138 T CA -0.273 61.843 62.100 0.027 0.000 1.015 138 T CB 1.006 69.890 68.868 0.026 0.000 1.028 138 T HN 0.528 nan 8.240 nan 0.000 0.523 139 Y N 2.657 123.000 120.300 0.071 0.000 2.181 139 Y HA 0.070 4.623 4.550 0.004 0.000 0.288 139 Y C -1.022 174.906 175.900 0.047 0.000 1.146 139 Y CA 1.335 59.537 58.100 0.171 0.000 1.164 139 Y CB -1.498 37.065 38.460 0.173 0.000 0.982 139 Y HN 0.528 nan 8.280 nan 0.000 0.515 140 P HA -0.184 nan 4.420 nan 0.000 0.216 140 P C 1.199 178.435 177.300 -0.108 0.000 1.150 140 P CA 2.207 65.328 63.100 0.033 0.000 0.837 140 P CB -0.077 31.669 31.700 0.078 0.000 0.786 141 Q N -0.897 118.834 119.800 -0.114 0.000 2.084 141 Q HA -0.080 4.263 4.340 0.005 0.000 0.202 141 Q C 2.435 178.330 176.000 -0.176 0.000 0.978 141 Q CA 1.690 57.424 55.803 -0.115 0.000 0.844 141 Q CB -1.101 27.528 28.738 -0.182 0.000 0.898 141 Q HN 0.252 nan 8.270 nan 0.000 0.426 142 G N 1.088 109.602 108.800 -0.477 0.000 2.446 142 G HA2 -0.282 3.681 3.960 0.005 0.000 0.217 142 G HA3 -0.282 3.681 3.960 0.005 0.000 0.217 142 G C 1.375 175.533 174.900 -1.237 0.000 1.168 142 G CA 0.838 45.327 45.100 -1.018 0.000 0.771 142 G HN 0.260 nan 8.290 nan 0.000 0.551 143 L N 1.351 121.950 121.223 -1.040 0.000 2.012 143 L HA 0.075 4.418 4.340 0.005 0.000 0.210 143 L C 3.129 179.835 176.870 -0.275 0.000 1.073 143 L CA 2.275 56.794 54.840 -0.535 0.000 0.748 143 L CB -0.677 41.190 42.059 -0.320 0.000 0.891 143 L HN 0.253 nan 8.230 nan 0.000 0.431 144 A N -0.863 121.830 122.820 -0.212 0.000 1.883 144 A HA -0.300 4.023 4.320 0.005 0.000 0.217 144 A C 2.343 179.834 177.584 -0.155 0.000 1.186 144 A CA 2.386 54.345 52.037 -0.130 0.000 0.624 144 A CB -0.772 18.179 19.000 -0.081 0.000 0.822 144 A HN 0.554 nan 8.150 nan 0.000 0.444 145 M N 0.212 119.707 119.600 -0.175 0.000 2.159 145 M HA -0.040 4.442 4.480 0.005 0.000 0.263 145 M C 2.127 178.301 176.300 -0.211 0.000 1.063 145 M CA 1.690 56.839 55.300 -0.251 0.000 1.110 145 M CB -0.668 31.717 32.600 -0.360 0.000 1.374 145 M HN 0.391 nan 8.290 nan 0.000 0.411 146 A N 0.026 122.749 122.820 -0.161 0.000 1.883 146 A HA -0.204 4.119 4.320 0.005 0.000 0.217 146 A C 2.286 179.824 177.584 -0.077 0.000 1.186 146 A CA 2.058 54.057 52.037 -0.063 0.000 0.624 146 A CB -0.656 18.354 19.000 0.016 0.000 0.822 146 A HN 0.599 nan 8.150 nan 0.000 0.444 147 R N -0.877 119.568 120.500 -0.092 0.000 2.092 147 R HA -0.090 4.253 4.340 0.005 0.000 0.231 147 R C 2.271 178.503 176.300 -0.115 0.000 1.119 147 R CA 1.271 57.327 56.100 -0.075 0.000 0.970 147 R CB -0.250 30.014 30.300 -0.060 0.000 0.864 147 R HN 0.773 nan 8.270 nan 0.000 0.440 148 E N 1.284 121.384 120.200 -0.168 0.000 2.110 148 E HA -0.183 4.170 4.350 0.005 0.000 0.193 148 E C 1.584 177.967 176.600 -0.362 0.000 0.988 148 E CA 1.273 57.535 56.400 -0.230 0.000 0.804 148 E CB 0.026 29.573 29.700 -0.256 0.000 0.745 148 E HN 0.477 nan 8.360 nan 0.000 0.458 149 I N -3.449 116.883 120.570 -0.397 0.000 3.861 149 I HA 0.375 4.548 4.170 0.005 0.000 0.329 149 I C 0.907 176.910 176.117 -0.191 0.000 1.321 149 I CA 0.387 61.316 61.300 -0.620 0.000 1.126 149 I CB 0.219 37.896 38.000 -0.539 0.000 1.018 149 I HN 0.113 nan 8.210 nan 0.000 0.407 150 G N 2.081 110.825 108.800 -0.094 0.000 2.295 150 G HA2 -0.298 3.665 3.960 0.005 0.000 0.287 150 G HA3 -0.298 3.665 3.960 0.005 0.000 0.287 150 G C 0.188 175.121 174.900 0.054 0.000 1.055 150 G CA 0.572 45.682 45.100 0.017 0.000 0.922 150 G HN 0.614 nan 8.290 nan 0.000 0.503 151 S N -1.710 114.011 115.700 0.034 0.000 2.576 151 S HA 0.407 4.880 4.470 0.005 0.000 0.276 151 S C 1.819 176.458 174.600 0.066 0.000 1.339 151 S CA 0.002 58.241 58.200 0.065 0.000 1.039 151 S CB 1.340 64.582 63.200 0.071 0.000 0.902 151 S HN 0.707 nan 8.310 nan 0.000 0.516 152 V N 3.398 123.355 119.914 0.072 0.000 2.453 152 V HA 0.132 4.255 4.120 0.005 0.000 0.247 152 V C 0.857 176.986 176.094 0.059 0.000 1.048 152 V CA 1.483 63.819 62.300 0.060 0.000 1.049 152 V CB -0.555 31.300 31.823 0.053 0.000 0.672 152 V HN 0.810 nan 8.190 nan 0.000 0.457 153 K N -1.830 118.612 120.400 0.070 0.000 2.578 153 K HA 0.351 4.674 4.320 0.005 0.000 0.269 153 K C -1.747 174.927 176.600 0.125 0.000 0.941 153 K CA -0.642 55.693 56.287 0.080 0.000 0.847 153 K CB 1.711 34.237 32.500 0.043 0.000 1.397 153 K HN -0.018 nan 8.250 nan 0.000 0.422 154 Y N 4.194 124.495 120.300 0.002 0.000 2.328 154 Y HA 0.671 5.223 4.550 0.005 0.000 0.337 154 Y C -1.529 174.371 175.900 0.000 0.000 1.008 154 Y CA -0.594 57.499 58.100 -0.013 0.000 1.129 154 Y CB 0.681 39.086 38.460 -0.092 0.000 1.185 154 Y HN 0.451 nan 8.280 nan 0.000 0.476 155 L N 5.706 126.555 121.223 -0.623 0.000 2.409 155 L HA 0.530 4.873 4.340 0.005 0.000 0.262 155 L C -0.978 175.507 176.870 -0.642 0.000 0.992 155 L CA -0.891 53.641 54.840 -0.514 0.000 0.817 155 L CB 2.588 44.497 42.059 -0.250 0.000 1.350 155 L HN 0.563 nan 8.230 nan 0.000 0.411 156 E N 1.480 121.436 120.200 -0.407 0.000 2.183 156 E HA 0.627 4.980 4.350 0.005 0.000 0.271 156 E C -1.198 175.306 176.600 -0.160 0.000 0.919 156 E CA -0.690 55.544 56.400 -0.277 0.000 0.781 156 E CB 2.500 32.118 29.700 -0.137 0.000 1.140 156 E HN 0.679 nan 8.360 nan 0.000 0.402 157 C N -0.107 119.108 119.300 -0.142 0.000 3.241 157 C HA 0.785 5.248 4.460 0.005 0.000 0.312 157 C C -0.500 174.455 174.990 -0.058 0.000 1.350 157 C CA -0.936 58.033 59.018 -0.081 0.000 1.415 157 C CB 1.370 29.068 27.740 -0.070 0.000 1.770 157 C HN 0.623 nan 8.230 nan 0.000 0.466 158 S N 0.242 115.927 115.700 -0.024 0.000 2.498 158 S HA 0.633 5.106 4.470 0.005 0.000 0.317 158 S C 0.819 175.444 174.600 0.042 0.000 1.090 158 S CA 0.253 58.450 58.200 -0.005 0.000 1.089 158 S CB 1.366 64.551 63.200 -0.025 0.000 0.997 158 S HN 1.907 nan 8.310 nan 0.000 0.470 159 A N 4.638 127.519 122.820 0.101 0.000 2.015 159 A HA 0.034 4.357 4.320 0.005 0.000 0.219 159 A C 1.802 179.517 177.584 0.218 0.000 1.163 159 A CA 1.207 53.362 52.037 0.197 0.000 0.646 159 A CB -0.553 18.607 19.000 0.266 0.000 0.806 159 A HN 0.839 nan 8.150 nan 0.000 0.448 160 L N -0.019 121.226 121.223 0.037 0.000 2.068 160 L HA -0.062 4.281 4.340 0.005 0.000 0.204 160 L C 2.690 179.466 176.870 -0.156 0.000 1.076 160 L CA 2.708 57.370 54.840 -0.298 0.000 0.753 160 L CB -0.561 41.193 42.059 -0.509 0.000 0.910 160 L HN 0.494 nan 8.230 nan 0.000 0.439 161 T N -4.550 109.951 114.554 -0.088 0.000 3.054 161 T HA 0.012 4.365 4.350 0.005 0.000 0.259 161 T C 1.030 175.723 174.700 -0.011 0.000 1.092 161 T CA 0.591 62.659 62.100 -0.054 0.000 1.121 161 T CB -0.009 68.828 68.868 -0.052 0.000 0.912 161 T HN 0.557 nan 8.240 nan 0.000 0.489 162 Q N -0.600 119.210 119.800 0.018 0.000 2.385 162 Q HA -0.181 4.162 4.340 0.005 0.000 0.215 162 Q C 0.339 176.361 176.000 0.036 0.000 0.671 162 Q CA 0.599 56.431 55.803 0.049 0.000 1.335 162 Q CB -1.591 27.180 28.738 0.055 0.000 1.425 162 Q HN 0.687 nan 8.270 nan 0.000 0.781 163 R N 0.653 121.160 120.500 0.011 0.000 2.484 163 R HA 0.203 4.546 4.340 0.005 0.000 0.293 163 R C 1.340 177.639 176.300 -0.000 0.000 1.023 163 R CA 1.626 57.727 56.100 0.002 0.000 1.037 163 R CB -0.052 30.241 30.300 -0.012 0.000 0.951 163 R HN 0.396 nan 8.270 nan 0.000 0.418 164 G N 3.529 112.329 108.800 0.001 0.000 2.212 164 G HA2 -0.329 3.634 3.960 0.005 0.000 0.266 164 G HA3 -0.329 3.634 3.960 0.005 0.000 0.266 164 G C 0.460 175.357 174.900 -0.005 0.000 0.978 164 G CA 0.355 45.446 45.100 -0.015 0.000 0.632 164 G HN 0.574 nan 8.290 nan 0.000 0.537 165 L N 0.946 122.194 121.223 0.041 0.000 2.027 165 L HA 0.272 4.615 4.340 0.005 0.000 0.206 165 L C 2.656 179.609 176.870 0.138 0.000 1.074 165 L CA 3.083 57.982 54.840 0.097 0.000 0.745 165 L CB -0.591 41.563 42.059 0.158 0.000 0.898 165 L HN 0.370 nan 8.230 nan 0.000 0.433 166 K N -1.376 119.117 120.400 0.155 0.000 2.063 166 K HA -0.181 4.142 4.320 0.005 0.000 0.208 166 K C 1.850 178.509 176.600 0.098 0.000 1.048 166 K CA 1.972 58.372 56.287 0.189 0.000 0.928 166 K CB -0.193 32.405 32.500 0.164 0.000 0.713 166 K HN 0.384 nan 8.250 nan 0.000 0.442 167 T N 0.794 115.372 114.554 0.040 0.000 2.759 167 T HA -0.137 4.216 4.350 0.005 0.000 0.269 167 T C 1.850 176.510 174.700 -0.067 0.000 1.042 167 T CA 1.433 63.531 62.100 -0.003 0.000 1.140 167 T CB -0.207 68.651 68.868 -0.016 0.000 0.864 167 T HN 0.010 nan 8.240 nan 0.000 0.455 168 V N 0.622 120.454 119.914 -0.136 0.000 2.287 168 V HA -0.151 3.972 4.120 0.005 0.000 0.248 168 V C 2.090 177.928 176.094 -0.426 0.000 1.053 168 V CA 1.760 63.873 62.300 -0.312 0.000 1.027 168 V CB -0.700 30.857 31.823 -0.444 0.000 0.646 168 V HN 0.432 nan 8.190 nan 0.000 0.447 169 F N 0.152 119.932 119.950 -0.283 0.000 2.293 169 F HA -0.048 4.482 4.527 0.004 0.000 0.297 169 F C 2.185 177.913 175.800 -0.120 0.000 1.089 169 F CA 1.244 59.052 58.000 -0.320 0.000 1.377 169 F CB -0.541 37.952 39.000 -0.845 0.000 1.051 169 F HN 0.183 nan 8.300 nan 0.000 0.511 170 D N 0.198 120.644 120.400 0.077 0.000 2.104 170 D HA -0.150 4.493 4.640 0.005 0.000 0.194 170 D C 2.146 178.462 176.300 0.026 0.000 0.994 170 D CA 1.227 55.269 54.000 0.070 0.000 0.830 170 D CB -0.271 40.566 40.800 0.062 0.000 0.959 170 D HN 0.168 nan 8.370 nan 0.000 0.452 171 E N 0.259 120.449 120.200 -0.017 0.000 2.152 171 E HA -0.036 4.316 4.350 0.005 0.000 0.192 171 E C 2.051 178.634 176.600 -0.029 0.000 0.983 171 E CA 0.684 57.070 56.400 -0.024 0.000 0.818 171 E CB -0.194 29.480 29.700 -0.043 0.000 0.758 171 E HN 0.227 nan 8.360 nan 0.000 0.467 172 A N 1.125 123.907 122.820 -0.063 0.000 1.898 172 A HA -0.125 4.198 4.320 0.005 0.000 0.216 172 A C 2.306 179.894 177.584 0.007 0.000 1.181 172 A CA 0.940 52.948 52.037 -0.048 0.000 0.620 172 A CB -0.572 18.364 19.000 -0.106 0.000 0.819 172 A HN 0.157 nan 8.150 nan 0.000 0.442 173 I N -0.731 119.862 120.570 0.038 0.000 2.179 173 I HA -0.259 3.914 4.170 0.005 0.000 0.242 173 I C 2.889 179.029 176.117 0.039 0.000 1.088 173 I CA 1.376 62.710 61.300 0.057 0.000 1.357 173 I CB -0.247 37.804 38.000 0.084 0.000 1.051 173 I HN 0.197 nan 8.210 nan 0.000 0.409 174 R N 0.335 120.854 120.500 0.031 0.000 2.148 174 R HA 0.073 4.416 4.340 0.005 0.000 0.223 174 R C 2.331 178.644 176.300 0.022 0.000 1.088 174 R CA 0.846 56.962 56.100 0.027 0.000 0.985 174 R CB -1.303 29.012 30.300 0.025 0.000 0.880 174 R HN 0.585 nan 8.270 nan 0.000 0.451 175 A N 0.299 123.130 122.820 0.018 0.000 1.978 175 A HA -0.098 4.225 4.320 0.005 0.000 0.220 175 A C 2.288 179.884 177.584 0.019 0.000 1.170 175 A CA 1.917 53.965 52.037 0.018 0.000 0.636 175 A CB -0.336 18.672 19.000 0.014 0.000 0.810 175 A HN 0.318 nan 8.150 nan 0.000 0.448 176 V N -0.860 119.064 119.914 0.018 0.000 2.436 176 V HA -0.002 4.121 4.120 0.005 0.000 0.240 176 V C 2.248 178.354 176.094 0.019 0.000 1.040 176 V CA 1.258 63.567 62.300 0.016 0.000 1.052 176 V CB -0.496 31.335 31.823 0.015 0.000 0.707 176 V HN 0.503 nan 8.190 nan 0.000 0.469 177 L N -0.018 121.219 121.223 0.024 0.000 2.446 177 L HA 0.446 4.789 4.340 0.005 0.000 0.219 177 L C 1.223 178.106 176.870 0.021 0.000 1.116 177 L CA 0.781 55.635 54.840 0.024 0.000 0.844 177 L CB -0.571 41.505 42.059 0.029 0.000 0.970 177 L HN 0.568 nan 8.230 nan 0.000 0.457 178 G N 0.000 108.813 108.800 0.021 0.000 5.446 178 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 178 G HA3 0.000 3.963 3.960 0.005 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