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 1mh1_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVSLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAVLCPP P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.323 177.300 0.038 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.720 31.700 0.034 0.000 0.726 2 Q N 1.638 121.463 119.800 0.041 0.000 2.297 2 Q HA 0.563 4.905 4.340 0.004 0.000 0.267 2 Q C -0.360 175.673 176.000 0.056 0.000 1.006 2 Q CA -0.294 55.536 55.803 0.045 0.000 0.896 2 Q CB 0.655 29.419 28.738 0.043 0.000 1.186 2 Q HN 0.595 nan 8.270 nan 0.000 0.392 3 A N 5.895 128.749 122.820 0.057 0.000 2.354 3 A HA 0.449 4.771 4.320 0.004 0.000 0.281 3 A C -0.546 177.085 177.584 0.079 0.000 1.174 3 A CA -0.265 51.816 52.037 0.073 0.000 0.828 3 A CB 0.151 19.194 19.000 0.073 0.000 1.099 3 A HN 0.806 nan 8.150 nan 0.000 0.516 4 I N 2.438 123.066 120.570 0.097 0.000 2.447 4 I HA 0.295 4.467 4.170 0.004 0.000 0.287 4 I C -0.012 176.184 176.117 0.131 0.000 1.023 4 I CA -0.509 60.849 61.300 0.097 0.000 1.083 4 I CB 2.091 40.148 38.000 0.094 0.000 1.245 4 I HN 0.710 nan 8.210 nan 0.000 0.434 5 K N 5.994 126.456 120.400 0.103 0.000 2.234 5 K HA 0.486 4.808 4.320 0.004 0.000 0.277 5 K C -1.216 175.440 176.600 0.094 0.000 1.038 5 K CA -0.343 56.010 56.287 0.109 0.000 0.888 5 K CB 1.400 33.879 32.500 -0.036 0.000 1.091 5 K HN 0.706 nan 8.250 nan 0.000 0.467 6 C N 5.375 124.787 119.300 0.186 0.000 2.340 6 C HA 0.596 5.058 4.460 0.004 0.000 0.323 6 C C -0.805 174.321 174.990 0.225 0.000 1.260 6 C CA -0.494 58.629 59.018 0.176 0.000 1.464 6 C CB 0.325 28.186 27.740 0.203 0.000 2.156 6 C HN 0.640 nan 8.230 nan 0.000 0.476 7 V N 6.442 126.453 119.914 0.163 0.000 2.547 7 V HA 0.585 4.707 4.120 0.004 0.000 0.299 7 V C -0.194 176.004 176.094 0.173 0.000 1.040 7 V CA -0.411 62.013 62.300 0.207 0.000 0.913 7 V CB 1.822 33.755 31.823 0.184 0.000 0.992 7 V HN 0.714 nan 8.190 nan 0.000 0.449 8 V N 5.187 125.190 119.914 0.147 0.000 2.409 8 V HA 0.680 4.802 4.120 0.004 0.000 0.291 8 V C -0.206 175.867 176.094 -0.034 0.000 1.020 8 V CA -0.455 61.876 62.300 0.050 0.000 0.848 8 V CB 1.570 33.419 31.823 0.043 0.000 0.990 8 V HN 0.778 nan 8.190 nan 0.000 0.430 9 V N 1.854 121.700 119.914 -0.114 0.000 3.102 9 V HA 1.166 5.289 4.120 0.004 0.000 0.312 9 V C -0.059 175.636 176.094 -0.664 0.000 1.135 9 V CA -0.033 62.054 62.300 -0.356 0.000 1.022 9 V CB 1.778 33.519 31.823 -0.136 0.000 1.056 9 V HN 1.565 nan 8.190 nan 0.000 0.436 10 G N 0.723 108.681 108.800 -1.403 0.000 2.353 10 G HA2 0.322 4.284 3.960 0.004 0.000 0.308 10 G HA3 0.322 4.284 3.960 0.004 0.000 0.308 10 G C -1.688 172.748 174.900 -0.774 0.000 1.418 10 G CA -0.558 43.702 45.100 -1.399 0.000 0.966 10 G HN 0.969 nan 8.290 nan 0.000 0.638 11 D N -0.093 120.245 120.400 -0.104 0.000 2.419 11 D HA 0.439 5.081 4.640 0.004 0.000 0.236 11 D C 1.353 177.706 176.300 0.089 0.000 1.165 11 D CA 1.306 55.474 54.000 0.281 0.000 0.882 11 D CB 0.587 41.587 40.800 0.333 0.000 1.201 11 D HN 0.790 nan 8.370 nan 0.000 0.443 12 G N -0.160 108.724 108.800 0.140 0.000 2.414 12 G HA2 0.346 4.308 3.960 0.004 0.000 0.236 12 G HA3 0.346 4.308 3.960 0.004 0.000 0.236 12 G C 0.743 175.672 174.900 0.049 0.000 1.293 12 G CA 0.205 45.341 45.100 0.060 0.000 0.869 12 G HN 0.925 nan 8.290 nan 0.000 0.556 13 A N 0.156 122.980 122.820 0.007 0.000 3.172 13 A HA -0.218 4.104 4.320 0.004 0.000 0.263 13 A C 1.888 179.475 177.584 0.005 0.000 1.215 13 A CA 2.053 54.094 52.037 0.008 0.000 1.065 13 A CB -2.237 16.781 19.000 0.031 0.000 1.148 13 A HN 2.239 nan 8.150 nan 0.000 0.904 14 V N -3.417 116.492 119.914 -0.008 0.000 3.041 14 V HA 0.475 4.597 4.120 0.004 0.000 0.260 14 V C 1.834 177.898 176.094 -0.050 0.000 1.105 14 V CA 1.585 63.877 62.300 -0.015 0.000 1.125 14 V CB -0.297 31.518 31.823 -0.013 0.000 0.730 14 V HN 2.530 nan 8.190 nan 0.000 0.479 15 G N 0.096 108.860 108.800 -0.060 0.000 2.155 15 G HA2 -0.181 3.781 3.960 0.004 0.000 0.135 15 G HA3 -0.181 3.781 3.960 0.004 0.000 0.135 15 G C 0.439 175.289 174.900 -0.085 0.000 1.023 15 G CA 0.235 45.297 45.100 -0.064 0.000 0.688 15 G HN 0.480 nan 8.290 nan 0.000 0.499 16 K N -0.314 120.023 120.400 -0.105 0.000 1.985 16 K HA -0.057 4.266 4.320 0.004 0.000 0.210 16 K C 2.577 179.109 176.600 -0.113 0.000 1.047 16 K CA 1.963 58.182 56.287 -0.113 0.000 0.932 16 K CB -0.317 32.096 32.500 -0.146 0.000 0.716 16 K HN 0.286 nan 8.250 nan 0.000 0.439 17 T N 1.021 115.500 114.554 -0.125 0.000 2.746 17 T HA -0.159 4.194 4.350 0.004 0.000 0.267 17 T C 2.196 176.797 174.700 -0.165 0.000 1.039 17 T CA 1.214 63.230 62.100 -0.140 0.000 1.142 17 T CB -0.466 68.344 68.868 -0.095 0.000 0.866 17 T HN 0.290 nan 8.240 nan 0.000 0.444 18 C N 0.918 120.136 119.300 -0.137 0.000 2.429 18 C HA 0.013 4.475 4.460 0.004 0.000 0.277 18 C C 2.645 177.584 174.990 -0.086 0.000 1.262 18 C CA 0.243 59.172 59.018 -0.148 0.000 1.733 18 C CB -1.390 26.242 27.740 -0.180 0.000 2.010 18 C HN 0.505 nan 8.230 nan 0.000 0.483 19 L N 0.511 121.704 121.223 -0.051 0.000 2.012 19 L HA -0.156 4.186 4.340 0.004 0.000 0.210 19 L C 2.345 179.223 176.870 0.013 0.000 1.073 19 L CA 1.938 56.795 54.840 0.028 0.000 0.748 19 L CB -0.479 41.600 42.059 0.034 0.000 0.891 19 L HN 0.312 nan 8.230 nan 0.000 0.431 20 L N -1.149 119.992 121.223 -0.136 0.000 2.027 20 L HA -0.205 4.137 4.340 0.004 0.000 0.206 20 L C 2.478 179.085 176.870 -0.439 0.000 1.074 20 L CA 1.433 56.058 54.840 -0.358 0.000 0.745 20 L CB -0.490 41.158 42.059 -0.685 0.000 0.898 20 L HN 0.256 nan 8.230 nan 0.000 0.433 21 I N -1.040 119.295 120.570 -0.391 0.000 2.252 21 I HA -0.274 3.898 4.170 0.004 0.000 0.245 21 I C 2.839 178.875 176.117 -0.134 0.000 1.102 21 I CA 1.157 62.315 61.300 -0.237 0.000 1.385 21 I CB -0.252 37.663 38.000 -0.143 0.000 1.064 21 I HN 0.204 nan 8.210 nan 0.000 0.414 22 S N 0.141 115.787 115.700 -0.090 0.000 2.368 22 S HA -0.262 4.211 4.470 0.004 0.000 0.225 22 S C 2.169 176.757 174.600 -0.019 0.000 1.030 22 S CA 1.464 59.647 58.200 -0.027 0.000 0.999 22 S CB -0.383 62.831 63.200 0.023 0.000 0.844 22 S HN 0.497 nan 8.310 nan 0.000 0.459 23 Y N 2.372 122.565 120.300 -0.179 0.000 2.163 23 Y HA -0.085 4.467 4.550 0.003 0.000 0.288 23 Y C 2.725 178.471 175.900 -0.258 0.000 1.136 23 Y CA 2.256 60.199 58.100 -0.262 0.000 1.147 23 Y CB -1.027 37.062 38.460 -0.619 0.000 0.987 23 Y HN 0.468 nan 8.280 nan 0.000 0.509 24 T N -4.029 110.303 114.554 -0.371 0.000 3.043 24 T HA -0.036 4.316 4.350 0.004 0.000 0.263 24 T C 1.490 176.048 174.700 -0.237 0.000 1.094 24 T CA 1.287 63.160 62.100 -0.377 0.000 1.127 24 T CB -0.668 68.100 68.868 -0.167 0.000 0.905 24 T HN 0.478 nan 8.240 nan 0.000 0.490 25 T N -2.132 112.322 114.554 -0.166 0.000 2.975 25 T HA 0.239 4.591 4.350 0.004 0.000 0.261 25 T C 0.857 175.502 174.700 -0.091 0.000 0.984 25 T CA 0.140 62.178 62.100 -0.104 0.000 0.911 25 T CB -0.118 68.717 68.868 -0.054 0.000 1.127 25 T HN 0.243 nan 8.240 nan 0.000 0.514 26 N N 1.030 119.673 118.700 -0.095 0.000 2.909 26 N HA -0.115 4.628 4.740 0.004 0.000 0.242 26 N C -0.089 175.406 175.510 -0.026 0.000 0.975 26 N CA 1.060 54.076 53.050 -0.057 0.000 0.921 26 N CB -1.537 36.915 38.487 -0.058 0.000 1.112 26 N HN 0.940 nan 8.380 nan 0.000 0.581 27 A N -0.153 122.654 122.820 -0.022 0.000 2.374 27 A HA 0.706 5.028 4.320 0.004 0.000 0.317 27 A C -0.675 176.925 177.584 0.026 0.000 1.094 27 A CA -0.572 51.468 52.037 0.006 0.000 0.765 27 A CB 0.984 19.982 19.000 -0.004 0.000 1.268 27 A HN 0.138 nan 8.150 nan 0.000 0.438 28 F N 3.700 123.636 119.950 -0.022 0.000 2.420 28 F HA 0.537 5.066 4.527 0.003 0.000 0.352 28 F C -1.715 174.074 175.800 -0.018 0.000 1.108 28 F CA -1.840 56.147 58.000 -0.021 0.000 1.162 28 F CB 0.870 39.859 39.000 -0.017 0.000 1.118 28 F HN 0.390 nan 8.300 nan 0.000 0.510 29 P HA 0.128 nan 4.420 nan 0.000 0.267 29 P C 0.703 177.979 177.300 -0.040 0.000 1.200 29 P CA 0.116 63.162 63.100 -0.090 0.000 0.772 29 P CB 0.550 32.185 31.700 -0.108 0.000 0.855 30 G N 1.489 110.282 108.800 -0.012 0.000 2.908 30 G HA2 -0.220 3.742 3.960 0.004 0.000 0.218 30 G HA3 -0.220 3.742 3.960 0.004 0.000 0.218 30 G C 0.035 174.949 174.900 0.024 0.000 1.311 30 G CA 1.202 46.308 45.100 0.009 0.000 0.787 30 G HN 0.632 nan 8.290 nan 0.000 0.700 31 E N -2.453 117.752 120.200 0.008 0.000 2.335 31 E HA 0.476 4.828 4.350 0.004 0.000 0.280 31 E C 0.153 176.752 176.600 -0.003 0.000 0.918 31 E CA -0.087 56.320 56.400 0.011 0.000 0.765 31 E CB -0.036 29.673 29.700 0.015 0.000 1.218 31 E HN 0.829 nan 8.360 nan 0.000 0.425 32 Y N 0.383 120.680 120.300 -0.006 0.000 3.351 32 Y HA 0.194 4.747 4.550 0.004 0.000 0.370 32 Y C 0.688 176.584 175.900 -0.007 0.000 1.168 32 Y CA 0.936 59.030 58.100 -0.010 0.000 1.515 32 Y CB -1.055 37.407 38.460 0.003 0.000 1.060 32 Y HN 1.259 nan 8.280 nan 0.000 0.621 33 I N 2.817 123.379 120.570 -0.013 0.000 2.764 33 I HA 0.519 4.691 4.170 0.004 0.000 0.282 33 I C -2.310 173.795 176.117 -0.020 0.000 1.643 33 I CA -1.588 59.708 61.300 -0.006 0.000 1.128 33 I CB 0.334 38.331 38.000 -0.004 0.000 1.572 33 I HN 1.102 nan 8.210 nan 0.000 0.423 34 P HA 0.591 nan 4.420 nan 0.000 0.268 34 P C 0.179 177.436 177.300 -0.070 0.000 1.208 34 P CA 0.390 63.460 63.100 -0.050 0.000 0.777 34 P CB 0.644 32.343 31.700 -0.002 0.000 0.875 35 T N -3.053 111.404 114.554 -0.163 0.000 2.940 35 T HA 0.690 5.042 4.350 0.004 0.000 0.288 35 T C 0.244 174.750 174.700 -0.323 0.000 1.045 35 T CA -0.700 61.299 62.100 -0.169 0.000 1.018 35 T CB 1.466 70.244 68.868 -0.149 0.000 1.151 35 T HN 0.288 nan 8.240 nan 0.000 0.529 36 V N 0.511 120.314 119.914 -0.185 0.000 2.562 36 V HA 0.612 4.734 4.120 0.004 0.000 0.274 36 V C -0.096 176.135 176.094 0.228 0.000 1.075 36 V CA -1.265 61.001 62.300 -0.056 0.000 1.204 36 V CB -1.050 30.946 31.823 0.288 0.000 1.478 36 V HN 0.907 nan 8.190 nan 0.000 0.622 37 F N -0.067 119.851 119.950 -0.052 0.000 2.305 37 F HA -0.130 4.399 4.527 0.003 0.000 0.450 37 F C 0.155 175.910 175.800 -0.075 0.000 1.197 37 F CA 0.611 58.597 58.000 -0.024 0.000 1.457 37 F CB -1.329 37.676 39.000 0.009 0.000 2.232 37 F HN 0.623 nan 8.300 nan 0.000 0.758 38 D N 1.387 121.785 120.400 -0.004 0.000 2.268 38 D HA 0.447 5.090 4.640 0.004 0.000 0.249 38 D C -0.257 175.887 176.300 -0.261 0.000 1.008 38 D CA -0.496 53.403 54.000 -0.167 0.000 0.939 38 D CB 0.805 41.488 40.800 -0.195 0.000 1.170 38 D HN 0.339 nan 8.370 nan 0.000 0.468 39 N N 1.432 119.822 118.700 -0.516 0.000 2.321 39 N HA 0.331 5.073 4.740 0.004 0.000 0.299 39 N C -1.510 173.618 175.510 -0.638 0.000 1.048 39 N CA -0.297 52.431 53.050 -0.537 0.000 0.836 39 N CB 1.158 39.258 38.487 -0.645 0.000 1.269 39 N HN 0.366 nan 8.380 nan 0.000 0.486 40 Y N -0.494 119.708 120.300 -0.164 0.000 2.634 40 Y HA 0.475 5.027 4.550 0.004 0.000 0.340 40 Y C 0.335 176.197 175.900 -0.063 0.000 1.058 40 Y CA -0.639 57.403 58.100 -0.097 0.000 1.081 40 Y CB 1.895 40.316 38.460 -0.064 0.000 1.295 40 Y HN 0.504 nan 8.280 nan 0.000 0.487 41 S N 0.313 116.082 115.700 0.115 0.000 2.588 41 S HA 0.951 5.423 4.470 0.004 0.000 0.269 41 S C -1.703 172.918 174.600 0.035 0.000 1.157 41 S CA -0.552 57.693 58.200 0.075 0.000 0.824 41 S CB 1.808 65.030 63.200 0.037 0.000 1.126 41 S HN 1.323 nan 8.310 nan 0.000 0.464 42 A N 1.315 124.164 122.820 0.048 0.000 2.459 42 A HA 0.768 5.090 4.320 0.004 0.000 0.296 42 A C -1.466 176.137 177.584 0.032 0.000 1.039 42 A CA -0.847 51.190 52.037 -0.001 0.000 0.698 42 A CB 1.062 20.066 19.000 0.008 0.000 1.261 42 A HN 0.766 nan 8.150 nan 0.000 0.405 43 N N 0.629 119.332 118.700 0.004 0.000 2.501 43 N HA 0.565 5.308 4.740 0.004 0.000 0.245 43 N C -0.499 175.020 175.510 0.016 0.000 0.974 43 N CA -0.196 52.865 53.050 0.018 0.000 0.941 43 N CB 1.867 40.358 38.487 0.006 0.000 1.122 43 N HN 0.805 nan 8.380 nan 0.000 0.507 44 V N -0.914 119.024 119.914 0.040 0.000 3.159 44 V HA 0.629 4.751 4.120 0.004 0.000 0.308 44 V C -0.785 175.339 176.094 0.050 0.000 1.190 44 V CA -1.075 61.252 62.300 0.045 0.000 1.037 44 V CB 2.235 34.107 31.823 0.082 0.000 1.060 44 V HN 0.272 nan 8.190 nan 0.000 0.437 45 M N 2.193 121.821 119.600 0.046 0.000 2.300 45 M HA 0.725 5.207 4.480 0.004 0.000 0.348 45 M C -0.894 175.438 176.300 0.053 0.000 1.151 45 M CA -0.540 54.786 55.300 0.043 0.000 1.046 45 M CB 1.353 33.972 32.600 0.032 0.000 1.647 45 M HN 0.630 nan 8.290 nan 0.000 0.451 46 V N 2.913 122.858 119.914 0.052 0.000 2.623 46 V HA 0.291 4.413 4.120 0.004 0.000 0.304 46 V C -0.492 175.626 176.094 0.039 0.000 1.054 46 V CA -0.687 61.643 62.300 0.051 0.000 0.882 46 V CB 1.978 33.838 31.823 0.061 0.000 1.002 46 V HN 0.920 nan 8.190 nan 0.000 0.424 47 D N 3.844 124.264 120.400 0.033 0.000 2.751 47 D HA -0.186 4.456 4.640 0.004 0.000 0.233 47 D C 1.310 177.625 176.300 0.024 0.000 1.149 47 D CA 1.904 55.919 54.000 0.027 0.000 0.682 47 D CB -1.125 39.690 40.800 0.025 0.000 1.068 47 D HN 1.543 nan 8.370 nan 0.000 0.429 48 G N -0.790 108.024 108.800 0.024 0.000 2.148 48 G HA2 -0.369 3.593 3.960 0.004 0.000 0.254 48 G HA3 -0.369 3.593 3.960 0.004 0.000 0.254 48 G C 0.193 175.106 174.900 0.023 0.000 0.981 48 G CA 0.750 45.863 45.100 0.021 0.000 0.670 48 G HN 0.502 nan 8.290 nan 0.000 0.528 49 K N 1.095 121.511 120.400 0.027 0.000 2.345 49 K HA 0.493 4.815 4.320 0.004 0.000 0.255 49 K C -2.643 173.977 176.600 0.034 0.000 0.934 49 K CA -2.079 54.225 56.287 0.029 0.000 0.801 49 K CB 2.984 35.502 32.500 0.030 0.000 1.137 49 K HN 0.024 nan 8.250 nan 0.000 0.424 50 P HA 0.152 nan 4.420 nan 0.000 0.279 50 P C -0.731 176.594 177.300 0.041 0.000 1.239 50 P CA -0.378 62.742 63.100 0.034 0.000 0.789 50 P CB 1.097 32.814 31.700 0.027 0.000 0.933 51 V N 2.939 122.883 119.914 0.050 0.000 2.789 51 V HA 0.332 4.455 4.120 0.004 0.000 0.311 51 V C 0.001 176.133 176.094 0.065 0.000 1.073 51 V CA -0.615 61.722 62.300 0.061 0.000 0.921 51 V CB 2.089 33.957 31.823 0.075 0.000 1.009 51 V HN 0.525 nan 8.190 nan 0.000 0.426 52 N N 3.607 122.348 118.700 0.069 0.000 2.609 52 N HA 0.298 5.040 4.740 0.004 0.000 0.234 52 N C -1.048 174.523 175.510 0.102 0.000 1.001 52 N CA -0.352 52.742 53.050 0.073 0.000 0.926 52 N CB 0.952 39.476 38.487 0.063 0.000 1.130 52 N HN 0.605 nan 8.380 nan 0.000 0.510 53 L N 3.179 124.474 121.223 0.119 0.000 2.283 53 L HA 0.599 4.941 4.340 0.004 0.000 0.287 53 L C 0.511 177.489 176.870 0.179 0.000 1.073 53 L CA -0.299 54.637 54.840 0.160 0.000 0.822 53 L CB 0.500 42.672 42.059 0.188 0.000 1.186 53 L HN 0.531 nan 8.230 nan 0.000 0.436 54 G N 6.392 115.325 108.800 0.222 0.000 2.320 54 G HA2 0.520 4.482 3.960 0.004 0.000 0.300 54 G HA3 0.520 4.482 3.960 0.004 0.000 0.300 54 G C -0.927 174.211 174.900 0.395 0.000 1.126 54 G CA -0.551 44.717 45.100 0.280 0.000 0.896 54 G HN 0.577 nan 8.290 nan 0.000 0.436 55 L N 2.246 123.661 121.223 0.320 0.000 2.280 55 L HA 0.408 4.750 4.340 0.004 0.000 0.287 55 L C -0.985 176.091 176.870 0.342 0.000 1.023 55 L CA -0.769 54.294 54.840 0.372 0.000 0.819 55 L CB 1.583 43.812 42.059 0.283 0.000 1.212 55 L HN 0.496 nan 8.230 nan 0.000 0.420 56 W N 2.697 124.095 121.300 0.163 0.000 2.278 56 W HA 0.298 4.960 4.660 0.003 0.000 0.317 56 W C 0.205 176.802 176.519 0.129 0.000 1.030 56 W CA -0.602 56.831 57.345 0.147 0.000 1.334 56 W CB 0.846 30.375 29.460 0.116 0.000 1.215 56 W HN 0.320 nan 8.180 nan 0.000 0.405 57 D N 1.847 122.407 120.400 0.267 0.000 2.341 57 D HA 0.362 5.005 4.640 0.004 0.000 0.245 57 D C 0.233 176.507 176.300 -0.043 0.000 1.106 57 D CA 0.523 54.585 54.000 0.103 0.000 0.905 57 D CB 1.165 42.036 40.800 0.119 0.000 1.202 57 D HN 0.315 nan 8.370 nan 0.000 0.426 58 T N -0.995 113.401 114.554 -0.264 0.000 2.883 58 T HA 0.744 5.096 4.350 0.004 0.000 0.296 58 T C -0.675 173.546 174.700 -0.798 0.000 1.117 58 T CA -1.037 60.637 62.100 -0.710 0.000 1.006 58 T CB 1.303 70.112 68.868 -0.099 0.000 1.191 58 T HN 0.352 nan 8.240 nan 0.000 0.508 59 A N 0.509 122.613 122.820 -1.193 0.000 2.362 59 A HA 0.649 4.971 4.320 0.004 0.000 0.276 59 A C 1.421 178.840 177.584 -0.276 0.000 1.153 59 A CA -0.169 51.388 52.037 -0.801 0.000 0.813 59 A CB -0.066 18.101 19.000 -1.389 0.000 1.081 59 A HN 1.281 nan 8.150 nan 0.000 0.507 60 G N 1.441 110.142 108.800 -0.164 0.000 2.572 60 G HA2 0.039 4.002 3.960 0.004 0.000 0.216 60 G HA3 0.039 4.002 3.960 0.004 0.000 0.216 60 G C 0.685 175.761 174.900 0.294 0.000 1.133 60 G CA 0.163 45.312 45.100 0.082 0.000 0.791 60 G HN 0.778 nan 8.290 nan 0.000 0.538 61 Q N -0.015 119.922 119.800 0.228 0.000 2.373 61 Q HA 0.176 4.518 4.340 0.004 0.000 0.255 61 Q C 0.865 177.092 176.000 0.379 0.000 0.980 61 Q CA -0.173 55.827 55.803 0.328 0.000 0.882 61 Q CB 1.159 30.122 28.738 0.376 0.000 1.249 61 Q HN 0.347 nan 8.270 nan 0.000 0.438 62 E N 1.291 121.643 120.200 0.253 0.000 2.160 62 E HA -0.225 4.128 4.350 0.004 0.000 0.195 62 E C 0.764 177.463 176.600 0.165 0.000 0.991 62 E CA 0.859 57.368 56.400 0.181 0.000 0.810 62 E CB 0.191 29.953 29.700 0.104 0.000 0.742 62 E HN 0.574 nan 8.360 nan 0.000 0.466 63 D N -0.297 120.186 120.400 0.139 0.000 2.265 63 D HA -0.153 4.489 4.640 0.004 0.000 0.208 63 D C 0.743 177.022 176.300 -0.035 0.000 0.977 63 D CA 1.102 55.098 54.000 -0.006 0.000 0.871 63 D CB 0.015 40.725 40.800 -0.150 0.000 0.925 63 D HN 0.357 nan 8.370 nan 0.000 0.485 64 Y N 0.307 120.697 120.300 0.150 0.000 2.524 64 Y HA 0.094 4.646 4.550 0.004 0.000 0.266 64 Y C 1.498 177.521 175.900 0.205 0.000 1.180 64 Y CA -0.390 57.835 58.100 0.208 0.000 1.244 64 Y CB 0.377 39.021 38.460 0.307 0.000 1.125 64 Y HN -0.216 nan 8.280 nan 0.000 0.524 65 D N 0.604 121.172 120.400 0.280 0.000 2.149 65 D HA -0.145 4.497 4.640 0.004 0.000 0.198 65 D C 1.893 178.285 176.300 0.155 0.000 0.990 65 D CA 1.288 55.415 54.000 0.213 0.000 0.839 65 D CB 0.009 40.888 40.800 0.132 0.000 0.948 65 D HN 0.343 nan 8.370 nan 0.000 0.460 66 R N -0.079 120.487 120.500 0.110 0.000 2.148 66 R HA -0.008 4.334 4.340 0.004 0.000 0.223 66 R C 2.364 178.686 176.300 0.037 0.000 1.088 66 R CA 0.564 56.704 56.100 0.067 0.000 0.985 66 R CB -0.157 30.167 30.300 0.041 0.000 0.880 66 R HN 0.279 nan 8.270 nan 0.000 0.451 67 L N -1.235 120.008 121.223 0.034 0.000 2.354 67 L HA 0.174 4.516 4.340 0.004 0.000 0.212 67 L C 2.308 179.036 176.870 -0.237 0.000 1.091 67 L CA 0.814 55.596 54.840 -0.096 0.000 0.828 67 L CB -0.195 41.804 42.059 -0.099 0.000 0.973 67 L HN -0.156 nan 8.230 nan 0.000 0.461 68 R N 0.696 121.171 120.500 -0.042 0.000 2.103 68 R HA -0.117 4.225 4.340 0.004 0.000 0.242 68 R C -0.440 175.668 176.300 -0.319 0.000 1.142 68 R CA 2.137 58.207 56.100 -0.050 0.000 0.960 68 R CB -1.384 29.073 30.300 0.263 0.000 0.858 68 R HN 0.374 nan 8.270 nan 0.000 0.439 69 P HA -0.149 nan 4.420 nan 0.000 0.220 69 P C 0.758 177.923 177.300 -0.226 0.000 1.144 69 P CA 1.163 64.099 63.100 -0.273 0.000 0.800 69 P CB -0.056 31.551 31.700 -0.155 0.000 0.772 70 L N -1.634 119.457 121.223 -0.219 0.000 2.275 70 L HA -0.106 4.236 4.340 0.004 0.000 0.215 70 L C 1.976 178.752 176.870 -0.158 0.000 1.119 70 L CA 1.178 55.926 54.840 -0.154 0.000 0.790 70 L CB -0.756 41.212 42.059 -0.152 0.000 0.919 70 L HN -0.013 nan 8.230 nan 0.000 0.443 71 S N -1.599 113.936 115.700 -0.275 0.000 2.496 71 S HA -0.021 4.451 4.470 0.004 0.000 0.224 71 S C 1.589 175.975 174.600 -0.356 0.000 0.996 71 S CA 0.266 58.342 58.200 -0.206 0.000 0.927 71 S CB -0.068 63.100 63.200 -0.054 0.000 0.774 71 S HN 0.347 nan 8.310 nan 0.000 0.524 72 Y N 1.381 121.590 120.300 -0.153 0.000 2.337 72 Y HA 0.187 4.740 4.550 0.004 0.000 0.293 72 Y C -1.807 173.993 175.900 -0.167 0.000 1.123 72 Y CA -1.326 56.689 58.100 -0.143 0.000 1.201 72 Y CB -1.951 36.469 38.460 -0.067 0.000 1.011 72 Y HN 0.130 nan 8.280 nan 0.000 0.545 73 P HA -0.015 nan 4.420 nan 0.000 0.264 73 P C -0.180 177.045 177.300 -0.124 0.000 1.183 73 P CA 0.853 63.927 63.100 -0.044 0.000 0.763 73 P CB 0.360 32.035 31.700 -0.041 0.000 0.807 74 Q N -1.284 118.474 119.800 -0.071 0.000 2.489 74 Q HA -0.167 4.175 4.340 0.004 0.000 0.259 74 Q C -0.216 175.727 176.000 -0.095 0.000 0.934 74 Q CA 1.247 57.006 55.803 -0.073 0.000 1.131 74 Q CB -3.017 25.680 28.738 -0.069 0.000 1.472 74 Q HN 0.450 nan 8.270 nan 0.000 0.560 75 T N 0.634 115.135 114.554 -0.089 0.000 2.916 75 T HA 0.056 4.408 4.350 0.004 0.000 0.303 75 T C 0.913 175.601 174.700 -0.021 0.000 1.025 75 T CA 0.157 62.216 62.100 -0.068 0.000 1.142 75 T CB 0.488 69.357 68.868 0.002 0.000 0.947 75 T HN 0.121 nan 8.240 nan 0.000 0.544 76 D N 1.117 121.516 120.400 -0.003 0.000 2.380 76 D HA 0.199 4.841 4.640 0.004 0.000 0.212 76 D C 0.329 176.646 176.300 0.028 0.000 1.021 76 D CA 0.396 54.406 54.000 0.017 0.000 0.884 76 D CB 0.747 41.564 40.800 0.029 0.000 1.001 76 D HN 0.297 nan 8.370 nan 0.000 0.506 77 V N 0.045 119.983 119.914 0.039 0.000 3.048 77 V HA 0.418 4.540 4.120 0.004 0.000 0.303 77 V C -1.640 174.490 176.094 0.060 0.000 1.214 77 V CA -0.433 61.894 62.300 0.044 0.000 0.984 77 V CB 2.374 34.221 31.823 0.039 0.000 1.054 77 V HN -0.096 nan 8.190 nan 0.000 0.430 78 S N 6.025 121.761 115.700 0.060 0.000 2.500 78 S HA 0.707 5.180 4.470 0.004 0.000 0.301 78 S C -0.898 173.733 174.600 0.051 0.000 1.092 78 S CA -0.569 57.681 58.200 0.083 0.000 1.030 78 S CB 1.559 64.825 63.200 0.111 0.000 1.031 78 S HN 0.665 nan 8.310 nan 0.000 0.483 79 L N 3.533 124.774 121.223 0.031 0.000 2.257 79 L HA 0.526 4.869 4.340 0.004 0.000 0.290 79 L C -0.671 176.201 176.870 0.003 0.000 1.044 79 L CA -0.352 54.475 54.840 -0.021 0.000 0.810 79 L CB 0.417 42.417 42.059 -0.098 0.000 1.193 79 L HN 0.499 nan 8.230 nan 0.000 0.425 80 I N 2.756 123.349 120.570 0.038 0.000 2.321 80 I HA 0.271 4.443 4.170 0.004 0.000 0.291 80 I C -0.277 175.875 176.117 0.059 0.000 0.998 80 I CA -0.242 61.091 61.300 0.055 0.000 1.227 80 I CB 1.450 39.548 38.000 0.165 0.000 1.368 80 I HN 0.617 nan 8.210 nan 0.000 0.466 81 C N 6.770 126.050 119.300 -0.033 0.000 2.376 81 C HA 0.733 5.196 4.460 0.004 0.000 0.335 81 C C -0.236 174.811 174.990 0.095 0.000 1.229 81 C CA -0.604 58.393 59.018 -0.035 0.000 1.867 81 C CB 0.517 28.175 27.740 -0.136 0.000 2.319 81 C HN 0.662 nan 8.230 nan 0.000 0.515 82 F N 0.340 120.322 119.950 0.053 0.000 2.613 82 F HA 0.715 5.244 4.527 0.003 0.000 0.310 82 F C -0.349 175.505 175.800 0.091 0.000 1.085 82 F CA -0.850 57.216 58.000 0.111 0.000 0.945 82 F CB 0.956 40.104 39.000 0.246 0.000 1.298 82 F HN 0.418 nan 8.300 nan 0.000 0.455 83 S N 2.548 118.311 115.700 0.103 0.000 2.513 83 S HA 0.359 4.831 4.470 0.004 0.000 0.276 83 S C 0.857 175.508 174.600 0.085 0.000 1.254 83 S CA -0.685 57.507 58.200 -0.014 0.000 1.053 83 S CB 0.514 63.752 63.200 0.064 0.000 0.958 83 S HN 0.826 nan 8.310 nan 0.000 0.491 84 L N 4.409 125.594 121.223 -0.063 0.000 2.349 84 L HA -0.046 4.296 4.340 0.004 0.000 0.220 84 L C 1.581 178.501 176.870 0.083 0.000 1.130 84 L CA 0.787 55.661 54.840 0.057 0.000 0.791 84 L CB -0.380 41.668 42.059 -0.019 0.000 0.918 84 L HN 0.778 nan 8.230 nan 0.000 0.444 85 V N -5.644 114.310 119.914 0.067 0.000 3.121 85 V HA 0.252 4.374 4.120 0.004 0.000 0.344 85 V C 0.471 176.615 176.094 0.083 0.000 1.390 85 V CA -0.278 62.057 62.300 0.059 0.000 1.177 85 V CB 0.446 32.289 31.823 0.034 0.000 1.163 85 V HN 0.172 nan 8.190 nan 0.000 0.484 86 S N 1.217 116.997 115.700 0.134 0.000 2.539 86 S HA 0.567 5.039 4.470 0.004 0.000 0.235 86 S C -1.752 172.967 174.600 0.199 0.000 1.326 86 S CA -0.924 57.367 58.200 0.151 0.000 1.183 86 S CB 1.731 65.023 63.200 0.154 0.000 1.073 86 S HN 0.255 nan 8.310 nan 0.000 0.480 87 P HA -0.085 nan 4.420 nan 0.000 0.217 87 P C 1.430 178.847 177.300 0.195 0.000 1.148 87 P CA 1.323 64.522 63.100 0.165 0.000 0.828 87 P CB 0.158 31.920 31.700 0.103 0.000 0.783 88 A N 0.140 123.052 122.820 0.152 0.000 1.902 88 A HA -0.197 4.126 4.320 0.004 0.000 0.217 88 A C 2.410 180.098 177.584 0.172 0.000 1.181 88 A CA 2.306 54.423 52.037 0.134 0.000 0.623 88 A CB -1.652 17.413 19.000 0.108 0.000 0.818 88 A HN 0.346 nan 8.150 nan 0.000 0.443 89 S N -1.279 114.560 115.700 0.231 0.000 2.399 89 S HA -0.162 4.310 4.470 0.004 0.000 0.231 89 S C 1.794 176.596 174.600 0.336 0.000 1.022 89 S CA 1.405 59.786 58.200 0.303 0.000 0.983 89 S CB -0.637 62.754 63.200 0.319 0.000 0.803 89 S HN 0.496 nan 8.310 nan 0.000 0.480 90 F N 3.011 123.003 119.950 0.070 0.000 2.084 90 F HA 0.072 4.601 4.527 0.003 0.000 0.296 90 F C 2.448 178.143 175.800 -0.174 0.000 1.111 90 F CA 1.786 59.613 58.000 -0.290 0.000 1.224 90 F CB -0.851 37.909 39.000 -0.400 0.000 0.991 90 F HN 0.271 nan 8.300 nan 0.000 0.471 91 E N 0.594 120.735 120.200 -0.098 0.000 2.153 91 E HA -0.207 4.145 4.350 0.004 0.000 0.194 91 E C 1.777 178.304 176.600 -0.121 0.000 0.988 91 E CA 1.473 57.759 56.400 -0.190 0.000 0.811 91 E CB -0.592 29.077 29.700 -0.052 0.000 0.746 91 E HN 0.322 nan 8.360 nan 0.000 0.466 92 N N -0.223 118.483 118.700 0.010 0.000 2.443 92 N HA -0.105 4.637 4.740 0.004 0.000 0.184 92 N C 1.586 177.174 175.510 0.129 0.000 1.037 92 N CA 0.896 53.981 53.050 0.058 0.000 0.896 92 N CB -0.052 38.530 38.487 0.158 0.000 0.959 92 N HN 0.104 nan 8.380 nan 0.000 0.442 93 V N 2.012 121.998 119.914 0.121 0.000 2.287 93 V HA -0.279 3.843 4.120 0.004 0.000 0.248 93 V C 2.414 178.548 176.094 0.066 0.000 1.053 93 V CA 2.182 64.571 62.300 0.147 0.000 1.027 93 V CB -0.386 31.393 31.823 -0.074 0.000 0.646 93 V HN 0.465 nan 8.190 nan 0.000 0.447 94 R N 1.089 121.539 120.500 -0.084 0.000 2.127 94 R HA 0.181 4.523 4.340 0.004 0.000 0.217 94 R C 2.125 178.413 176.300 -0.020 0.000 1.074 94 R CA 1.265 57.349 56.100 -0.027 0.000 0.991 94 R CB -0.646 29.582 30.300 -0.119 0.000 0.895 94 R HN 0.347 nan 8.270 nan 0.000 0.450 95 A N 0.754 123.531 122.820 -0.073 0.000 1.970 95 A HA -0.011 4.311 4.320 0.004 0.000 0.216 95 A C 1.974 179.467 177.584 -0.152 0.000 1.170 95 A CA 1.358 53.337 52.037 -0.098 0.000 0.645 95 A CB -0.091 18.851 19.000 -0.096 0.000 0.816 95 A HN 0.395 nan 8.150 nan 0.000 0.447 96 K N -2.680 117.583 120.400 -0.229 0.000 2.509 96 K HA 0.085 4.407 4.320 0.004 0.000 0.205 96 K C 1.618 177.987 176.600 -0.386 0.000 1.336 96 K CA 0.088 56.112 56.287 -0.437 0.000 0.912 96 K CB -0.235 31.781 32.500 -0.807 0.000 1.568 96 K HN 0.401 nan 8.250 nan 0.000 0.475 97 W N 0.444 121.794 121.300 0.083 0.000 2.379 97 W HA -0.128 4.534 4.660 0.003 0.000 0.307 97 W C 2.136 178.733 176.519 0.130 0.000 1.200 97 W CA 0.858 58.273 57.345 0.117 0.000 1.297 97 W CB -0.456 29.083 29.460 0.131 0.000 1.140 97 W HN 0.244 nan 8.180 nan 0.000 0.507 98 Y N 1.924 122.328 120.300 0.174 0.000 2.145 98 Y HA -0.135 4.417 4.550 0.004 0.000 0.286 98 Y C -0.807 175.118 175.900 0.042 0.000 1.145 98 Y CA 1.172 59.324 58.100 0.086 0.000 1.148 98 Y CB -1.954 36.526 38.460 0.034 0.000 0.981 98 Y HN -0.197 nan 8.280 nan 0.000 0.507 99 P HA -0.183 nan 4.420 nan 0.000 0.216 99 P C 1.386 178.584 177.300 -0.169 0.000 1.150 99 P CA 2.369 65.271 63.100 -0.330 0.000 0.837 99 P CB -0.095 31.471 31.700 -0.223 0.000 0.786 100 E N -0.402 119.772 120.200 -0.044 0.000 2.047 100 E HA -0.132 4.220 4.350 0.004 0.000 0.191 100 E C 1.814 178.443 176.600 0.048 0.000 0.987 100 E CA 1.096 57.550 56.400 0.089 0.000 0.799 100 E CB -0.360 29.449 29.700 0.181 0.000 0.752 100 E HN -0.082 nan 8.360 nan 0.000 0.449 101 V N 1.254 121.173 119.914 0.009 0.000 2.358 101 V HA -0.231 3.891 4.120 0.004 0.000 0.246 101 V C 2.607 178.630 176.094 -0.117 0.000 1.047 101 V CA 2.076 64.305 62.300 -0.117 0.000 1.035 101 V CB -0.614 31.249 31.823 0.066 0.000 0.658 101 V HN 0.297 nan 8.190 nan 0.000 0.452 102 R N -0.749 119.681 120.500 -0.116 0.000 2.081 102 R HA -0.220 4.122 4.340 0.004 0.000 0.235 102 R C 2.480 178.696 176.300 -0.141 0.000 1.131 102 R CA 1.873 57.886 56.100 -0.144 0.000 0.960 102 R CB -0.517 29.583 30.300 -0.334 0.000 0.856 102 R HN 0.704 nan 8.270 nan 0.000 0.436 103 H N -0.474 118.454 119.070 -0.237 0.000 2.321 103 H HA -0.146 4.412 4.556 0.004 0.000 0.300 103 H C 1.343 176.475 175.328 -0.327 0.000 1.087 103 H CA 1.865 57.739 56.048 -0.290 0.000 1.319 103 H CB 0.001 29.551 29.762 -0.353 0.000 1.379 103 H HN 0.430 nan 8.280 nan 0.000 0.501 104 H N -1.374 117.534 119.070 -0.269 0.000 2.544 104 H HA 0.097 4.655 4.556 0.003 0.000 0.269 104 H C 0.602 175.780 175.328 -0.250 0.000 0.970 104 H CA 0.597 56.468 56.048 -0.294 0.000 1.219 104 H CB 0.439 30.022 29.762 -0.297 0.000 1.421 104 H HN 0.244 nan 8.280 nan 0.000 0.555 105 C N 3.465 122.676 119.300 -0.148 0.000 3.290 105 C HA 0.240 4.702 4.460 0.004 0.000 0.206 105 C C -2.213 172.733 174.990 -0.073 0.000 1.639 105 C CA -1.429 57.534 59.018 -0.092 0.000 1.408 105 C CB 0.252 27.942 27.740 -0.082 0.000 2.197 105 C HN 0.215 nan 8.230 nan 0.000 0.508 106 P HA 0.096 nan 4.420 nan 0.000 0.269 106 P C 0.037 177.319 177.300 -0.031 0.000 1.209 106 P CA 0.990 64.050 63.100 -0.066 0.000 0.776 106 P CB 0.266 31.912 31.700 -0.091 0.000 0.876 107 N N -1.743 116.951 118.700 -0.009 0.000 2.725 107 N HA -0.146 4.596 4.740 0.004 0.000 0.249 107 N C -0.405 175.108 175.510 0.005 0.000 1.103 107 N CA 1.171 54.221 53.050 0.001 0.000 0.707 107 N CB -1.738 36.745 38.487 -0.007 0.000 1.043 107 N HN 0.715 nan 8.380 nan 0.000 0.553 108 T N -3.299 111.262 114.554 0.011 0.000 2.907 108 T HA 0.685 5.037 4.350 0.004 0.000 0.292 108 T C -2.851 171.867 174.700 0.029 0.000 1.043 108 T CA -1.820 60.290 62.100 0.017 0.000 1.003 108 T CB 2.674 71.549 68.868 0.011 0.000 1.084 108 T HN -0.225 nan 8.240 nan 0.000 0.483 109 P HA 0.461 nan 4.420 nan 0.000 0.269 109 P C -0.845 176.478 177.300 0.038 0.000 1.215 109 P CA -0.402 62.716 63.100 0.030 0.000 0.780 109 P CB 0.443 32.157 31.700 0.023 0.000 0.898 110 I N 2.367 122.961 120.570 0.040 0.000 2.509 110 I HA 0.348 4.521 4.170 0.004 0.000 0.293 110 I C -0.147 175.988 176.117 0.030 0.000 1.020 110 I CA -0.954 60.375 61.300 0.048 0.000 1.088 110 I CB 1.747 39.790 38.000 0.071 0.000 1.267 110 I HN 0.055 nan 8.210 nan 0.000 0.430 111 I N 6.257 126.839 120.570 0.020 0.000 2.354 111 I HA 0.298 4.471 4.170 0.004 0.000 0.292 111 I C -0.346 175.797 176.117 0.043 0.000 0.989 111 I CA -0.737 60.567 61.300 0.007 0.000 1.188 111 I CB 1.542 39.505 38.000 -0.061 0.000 1.342 111 I HN 0.333 nan 8.210 nan 0.000 0.457 112 L N 8.159 129.447 121.223 0.110 0.000 2.290 112 L HA 0.433 4.775 4.340 0.004 0.000 0.284 112 L C -0.469 176.518 176.870 0.195 0.000 1.078 112 L CA -0.022 54.954 54.840 0.227 0.000 0.815 112 L CB 1.234 43.492 42.059 0.332 0.000 1.162 112 L HN 0.318 nan 8.230 nan 0.000 0.435 113 V N 4.925 124.904 119.914 0.108 0.000 2.407 113 V HA 0.568 4.690 4.120 0.004 0.000 0.291 113 V C 0.582 176.508 176.094 -0.281 0.000 1.018 113 V CA -0.542 61.688 62.300 -0.117 0.000 0.842 113 V CB 1.290 32.998 31.823 -0.193 0.000 0.996 113 V HN 0.899 nan 8.190 nan 0.000 0.426 114 G N 3.034 111.572 108.800 -0.436 0.000 2.338 114 G HA2 0.527 4.490 3.960 0.004 0.000 0.295 114 G HA3 0.527 4.490 3.960 0.004 0.000 0.295 114 G C 0.234 174.838 174.900 -0.493 0.000 1.132 114 G CA -0.000 44.599 45.100 -0.835 0.000 0.922 114 G HN 0.762 nan 8.290 nan 0.000 0.427 115 T N -0.444 113.831 114.554 -0.465 0.000 2.936 115 T HA 0.485 4.837 4.350 0.004 0.000 0.282 115 T C 0.426 175.023 174.700 -0.172 0.000 1.003 115 T CA -0.726 61.227 62.100 -0.246 0.000 1.005 115 T CB 1.176 69.929 68.868 -0.191 0.000 1.097 115 T HN 0.652 nan 8.240 nan 0.000 0.532 116 K N -0.009 120.329 120.400 -0.103 0.000 3.096 116 K HA -0.152 4.170 4.320 0.004 0.000 0.266 116 K C 0.685 177.251 176.600 -0.057 0.000 1.043 116 K CA 0.432 56.681 56.287 -0.063 0.000 0.758 116 K CB -1.720 30.754 32.500 -0.042 0.000 1.260 116 K HN 0.524 nan 8.250 nan 0.000 0.481 117 L N 1.968 123.151 121.223 -0.067 0.000 2.129 117 L HA -0.213 4.129 4.340 0.004 0.000 0.212 117 L C 2.254 179.105 176.870 -0.032 0.000 1.087 117 L CA 2.557 57.368 54.840 -0.049 0.000 0.757 117 L CB -0.325 41.701 42.059 -0.056 0.000 0.896 117 L HN 0.448 nan 8.230 nan 0.000 0.434 118 D N -0.809 119.570 120.400 -0.034 0.000 2.218 118 D HA -0.265 4.377 4.640 0.004 0.000 0.204 118 D C 2.000 178.288 176.300 -0.021 0.000 0.976 118 D CA 1.558 55.541 54.000 -0.028 0.000 0.853 118 D CB -0.465 40.313 40.800 -0.036 0.000 0.939 118 D HN 0.492 nan 8.370 nan 0.000 0.481 119 L N -0.078 121.133 121.223 -0.019 0.000 2.341 119 L HA 0.069 4.411 4.340 0.004 0.000 0.214 119 L C 2.883 179.750 176.870 -0.004 0.000 1.115 119 L CA 0.146 54.980 54.840 -0.010 0.000 0.820 119 L CB -0.332 41.723 42.059 -0.006 0.000 0.944 119 L HN -0.045 nan 8.230 nan 0.000 0.452 120 R N 0.448 120.946 120.500 -0.004 0.000 2.148 120 R HA -0.139 4.203 4.340 0.004 0.000 0.227 120 R C 1.007 177.308 176.300 0.002 0.000 1.103 120 R CA 1.330 57.432 56.100 0.003 0.000 0.983 120 R CB 0.090 30.395 30.300 0.008 0.000 0.874 120 R HN 0.325 nan 8.270 nan 0.000 0.451 121 D N -0.134 120.265 120.400 -0.003 0.000 2.339 121 D HA -0.036 4.607 4.640 0.004 0.000 0.217 121 D C -0.548 175.749 176.300 -0.005 0.000 1.050 121 D CA 0.334 54.331 54.000 -0.004 0.000 0.856 121 D CB 0.135 40.930 40.800 -0.009 0.000 0.922 121 D HN 0.215 nan 8.370 nan 0.000 0.518 122 D N 0.366 120.764 120.400 -0.004 0.000 2.365 122 D HA 0.232 4.874 4.640 0.004 0.000 0.237 122 D C 1.480 177.780 176.300 -0.001 0.000 1.190 122 D CA -0.103 53.894 54.000 -0.004 0.000 0.867 122 D CB 0.859 41.656 40.800 -0.005 0.000 1.050 122 D HN -0.073 nan 8.370 nan 0.000 0.491 123 K N 3.177 123.576 120.400 -0.001 0.000 2.052 123 K HA -0.294 4.029 4.320 0.004 0.000 0.215 123 K C 1.703 178.304 176.600 0.002 0.000 1.053 123 K CA 2.254 58.541 56.287 0.000 0.000 0.934 123 K CB -1.077 31.423 32.500 -0.001 0.000 0.717 123 K HN 0.622 nan 8.250 nan 0.000 0.450 124 D N -0.560 119.841 120.400 0.001 0.000 2.088 124 D HA -0.109 4.534 4.640 0.004 0.000 0.191 124 D C 2.147 178.450 176.300 0.005 0.000 0.992 124 D CA 2.237 56.239 54.000 0.003 0.000 0.831 124 D CB -0.479 40.323 40.800 0.002 0.000 0.973 124 D HN 0.471 nan 8.370 nan 0.000 0.447 125 T N 0.940 115.497 114.554 0.005 0.000 2.699 125 T HA -0.165 4.187 4.350 0.004 0.000 0.268 125 T C 1.927 176.632 174.700 0.009 0.000 1.036 125 T CA 0.893 62.998 62.100 0.008 0.000 1.147 125 T CB -0.145 68.727 68.868 0.007 0.000 0.862 125 T HN 0.136 nan 8.240 nan 0.000 0.446 126 I N 1.657 122.232 120.570 0.008 0.000 2.113 126 I HA -0.150 4.022 4.170 0.004 0.000 0.238 126 I C 3.165 179.287 176.117 0.009 0.000 1.070 126 I CA 2.040 63.345 61.300 0.008 0.000 1.332 126 I CB -1.800 36.204 38.000 0.006 0.000 1.044 126 I HN 0.418 nan 8.210 nan 0.000 0.402 127 E N 1.434 121.638 120.200 0.007 0.000 2.049 127 E HA -0.321 4.031 4.350 0.004 0.000 0.198 127 E C 2.467 179.072 176.600 0.009 0.000 1.007 127 E CA 2.678 59.082 56.400 0.007 0.000 0.809 127 E CB -1.167 28.537 29.700 0.006 0.000 0.749 127 E HN 0.605 nan 8.360 nan 0.000 0.450 128 K N 0.419 120.824 120.400 0.010 0.000 2.103 128 K HA 0.114 4.436 4.320 0.004 0.000 0.207 128 K C 2.412 179.021 176.600 0.014 0.000 1.048 128 K CA 1.456 57.750 56.287 0.012 0.000 0.930 128 K CB -0.863 31.644 32.500 0.012 0.000 0.716 128 K HN 0.467 nan 8.250 nan 0.000 0.444 129 L N -0.236 120.996 121.223 0.015 0.000 2.093 129 L HA -0.130 4.212 4.340 0.004 0.000 0.208 129 L C 2.900 179.780 176.870 0.016 0.000 1.085 129 L CA 1.502 56.353 54.840 0.018 0.000 0.755 129 L CB -0.178 41.892 42.059 0.019 0.000 0.904 129 L HN 0.412 nan 8.230 nan 0.000 0.435 130 K N 0.134 120.542 120.400 0.013 0.000 2.002 130 K HA -0.192 4.130 4.320 0.004 0.000 0.209 130 K C 2.106 178.713 176.600 0.012 0.000 1.048 130 K CA 1.751 58.045 56.287 0.012 0.000 0.930 130 K CB 0.038 32.544 32.500 0.009 0.000 0.714 130 K HN 0.080 nan 8.250 nan 0.000 0.438 131 E N -0.101 120.106 120.200 0.012 0.000 2.273 131 E HA -0.133 4.219 4.350 0.004 0.000 0.198 131 E C 1.517 178.124 176.600 0.013 0.000 1.002 131 E CA 1.298 57.705 56.400 0.011 0.000 0.828 131 E CB -0.115 29.592 29.700 0.011 0.000 0.747 131 E HN 0.277 nan 8.360 nan 0.000 0.491 132 K N -1.376 119.033 120.400 0.015 0.000 2.399 132 K HA 0.353 4.675 4.320 0.004 0.000 0.204 132 K C 0.968 177.579 176.600 0.018 0.000 1.023 132 K CA 0.560 56.858 56.287 0.018 0.000 1.127 132 K CB 0.098 32.611 32.500 0.021 0.000 0.856 132 K HN 0.456 nan 8.250 nan 0.000 0.514 133 K N -0.092 120.317 120.400 0.016 0.000 3.129 133 K HA -0.169 4.154 4.320 0.004 0.000 0.273 133 K C -0.011 176.599 176.600 0.018 0.000 1.123 133 K CA 1.531 57.827 56.287 0.015 0.000 0.800 133 K CB -2.648 29.861 32.500 0.015 0.000 1.238 133 K HN 0.193 nan 8.250 nan 0.000 0.492 134 L N 0.373 121.608 121.223 0.019 0.000 2.322 134 L HA 0.911 5.253 4.340 0.004 0.000 0.269 134 L C 0.883 177.763 176.870 0.017 0.000 1.012 134 L CA 0.204 55.058 54.840 0.023 0.000 0.815 134 L CB 2.019 44.095 42.059 0.029 0.000 1.295 134 L HN 0.746 nan 8.230 nan 0.000 0.438 135 T N -0.313 114.250 114.554 0.014 0.000 2.933 135 T HA 0.747 5.099 4.350 0.004 0.000 0.305 135 T C -2.847 171.854 174.700 0.001 0.000 1.092 135 T CA -1.714 60.391 62.100 0.007 0.000 1.008 135 T CB 1.863 70.732 68.868 0.002 0.000 1.102 135 T HN 0.255 nan 8.240 nan 0.000 0.469 136 P HA 0.305 nan 4.420 nan 0.000 0.270 136 P C -0.162 177.116 177.300 -0.036 0.000 1.223 136 P CA -0.737 62.363 63.100 -0.000 0.000 0.785 136 P CB 0.304 32.010 31.700 0.010 0.000 0.923 137 I N 1.332 121.866 120.570 -0.061 0.000 2.556 137 I HA 0.064 4.236 4.170 0.004 0.000 0.284 137 I C 1.340 177.412 176.117 -0.076 0.000 1.114 137 I CA 0.257 61.443 61.300 -0.190 0.000 1.418 137 I CB -0.266 37.523 38.000 -0.351 0.000 1.394 137 I HN 0.420 nan 8.210 nan 0.000 0.552 138 T N 3.118 117.615 114.554 -0.095 0.000 2.874 138 T HA 0.177 4.530 4.350 0.004 0.000 0.281 138 T C 1.106 175.842 174.700 0.060 0.000 0.994 138 T CA -0.301 61.806 62.100 0.011 0.000 1.015 138 T CB 1.062 69.939 68.868 0.014 0.000 1.028 138 T HN 0.530 nan 8.240 nan 0.000 0.523 139 Y N 2.528 122.875 120.300 0.078 0.000 2.128 139 Y HA 0.045 4.597 4.550 0.003 0.000 0.284 139 Y C -0.975 174.972 175.900 0.078 0.000 1.154 139 Y CA 1.580 59.789 58.100 0.182 0.000 1.149 139 Y CB -1.528 37.029 38.460 0.163 0.000 0.976 139 Y HN 0.518 nan 8.280 nan 0.000 0.505 140 P HA -0.176 nan 4.420 nan 0.000 0.216 140 P C 1.168 178.368 177.300 -0.166 0.000 1.150 140 P CA 2.185 65.263 63.100 -0.036 0.000 0.837 140 P CB -0.086 31.653 31.700 0.065 0.000 0.786 141 Q N -0.883 118.822 119.800 -0.157 0.000 2.050 141 Q HA -0.079 4.263 4.340 0.004 0.000 0.202 141 Q C 2.447 178.306 176.000 -0.236 0.000 0.980 141 Q CA 1.709 57.409 55.803 -0.171 0.000 0.840 141 Q CB -1.121 27.481 28.738 -0.226 0.000 0.898 141 Q HN 0.248 nan 8.270 nan 0.000 0.424 142 G N 1.081 109.588 108.800 -0.489 0.000 2.446 142 G HA2 -0.280 3.682 3.960 0.004 0.000 0.217 142 G HA3 -0.280 3.682 3.960 0.004 0.000 0.217 142 G C 1.374 175.573 174.900 -1.169 0.000 1.168 142 G CA 0.807 45.389 45.100 -0.863 0.000 0.771 142 G HN 0.253 nan 8.290 nan 0.000 0.551 143 L N 1.376 121.945 121.223 -1.090 0.000 2.042 143 L HA 0.079 4.421 4.340 0.004 0.000 0.210 143 L C 3.090 179.770 176.870 -0.316 0.000 1.076 143 L CA 2.170 56.642 54.840 -0.613 0.000 0.749 143 L CB -0.645 41.144 42.059 -0.450 0.000 0.893 143 L HN 0.250 nan 8.230 nan 0.000 0.432 144 A N -0.934 121.736 122.820 -0.251 0.000 1.902 144 A HA -0.277 4.045 4.320 0.004 0.000 0.217 144 A C 2.327 179.817 177.584 -0.157 0.000 1.181 144 A CA 2.212 54.162 52.037 -0.145 0.000 0.623 144 A CB -0.700 18.244 19.000 -0.093 0.000 0.818 144 A HN 0.553 nan 8.150 nan 0.000 0.443 145 M N 0.263 119.762 119.600 -0.170 0.000 2.117 145 M HA -0.015 4.467 4.480 0.004 0.000 0.262 145 M C 2.137 178.300 176.300 -0.229 0.000 1.065 145 M CA 1.750 56.904 55.300 -0.244 0.000 1.114 145 M CB -0.630 31.737 32.600 -0.387 0.000 1.361 145 M HN 0.371 nan 8.290 nan 0.000 0.408 146 A N 0.182 122.884 122.820 -0.197 0.000 1.892 146 A HA -0.250 4.072 4.320 0.004 0.000 0.218 146 A C 2.203 179.706 177.584 -0.134 0.000 1.188 146 A CA 2.304 54.269 52.037 -0.120 0.000 0.631 146 A CB -0.789 18.195 19.000 -0.028 0.000 0.822 146 A HN 0.635 nan 8.150 nan 0.000 0.447 147 K N -0.801 119.523 120.400 -0.127 0.000 2.148 147 K HA -0.133 4.189 4.320 0.004 0.000 0.204 147 K C 2.092 178.612 176.600 -0.135 0.000 1.050 147 K CA 1.252 57.477 56.287 -0.104 0.000 0.942 147 K CB -0.096 32.358 32.500 -0.076 0.000 0.724 147 K HN 0.738 nan 8.250 nan 0.000 0.446 148 E N 1.607 121.707 120.200 -0.166 0.000 2.077 148 E HA -0.189 4.163 4.350 0.004 0.000 0.193 148 E C 1.758 178.194 176.600 -0.273 0.000 0.989 148 E CA 1.235 57.528 56.400 -0.178 0.000 0.800 148 E CB -0.046 29.547 29.700 -0.179 0.000 0.746 148 E HN 0.467 nan 8.360 nan 0.000 0.452 149 I N -3.357 116.960 120.570 -0.423 0.000 3.793 149 I HA 0.371 4.544 4.170 0.004 0.000 0.315 149 I C 1.169 176.925 176.117 -0.601 0.000 1.275 149 I CA 0.531 61.304 61.300 -0.879 0.000 1.214 149 I CB 0.186 37.562 38.000 -1.041 0.000 1.018 149 I HN 0.190 nan 8.210 nan 0.000 0.439 150 G N 1.735 110.372 108.800 -0.272 0.000 2.179 150 G HA2 -0.262 3.700 3.960 0.004 0.000 0.257 150 G HA3 -0.262 3.700 3.960 0.004 0.000 0.257 150 G C 0.439 175.290 174.900 -0.081 0.000 1.010 150 G CA 0.143 45.166 45.100 -0.128 0.000 0.736 150 G HN 0.982 nan 8.290 nan 0.000 0.513 151 A N -0.856 121.907 122.820 -0.096 0.000 2.445 151 A HA 0.624 4.946 4.320 0.004 0.000 0.242 151 A C 1.604 179.186 177.584 -0.002 0.000 1.075 151 A CA 0.550 52.570 52.037 -0.028 0.000 0.777 151 A CB 0.761 19.758 19.000 -0.005 0.000 1.013 151 A HN 0.995 nan 8.150 nan 0.000 0.493 152 V N 1.332 121.253 119.914 0.012 0.000 2.719 152 V HA 0.006 4.128 4.120 0.004 0.000 0.252 152 V C 0.774 176.886 176.094 0.030 0.000 1.065 152 V CA 1.560 63.870 62.300 0.017 0.000 1.086 152 V CB -0.745 31.087 31.823 0.015 0.000 0.700 152 V HN 0.736 nan 8.190 nan 0.000 0.467 153 K N -0.981 119.444 120.400 0.041 0.000 2.532 153 K HA 0.403 4.726 4.320 0.004 0.000 0.265 153 K C -1.790 174.883 176.600 0.122 0.000 0.948 153 K CA -0.647 55.678 56.287 0.064 0.000 0.842 153 K CB 2.581 35.096 32.500 0.025 0.000 1.392 153 K HN 0.012 nan 8.250 nan 0.000 0.436 154 Y N 2.434 122.740 120.300 0.009 0.000 2.341 154 Y HA 0.583 5.134 4.550 0.003 0.000 0.338 154 Y C -1.346 174.581 175.900 0.046 0.000 0.965 154 Y CA -0.887 57.219 58.100 0.011 0.000 1.108 154 Y CB 0.842 39.273 38.460 -0.048 0.000 1.180 154 Y HN 0.480 nan 8.280 nan 0.000 0.458 155 L N 5.674 126.534 121.223 -0.604 0.000 2.422 155 L HA 0.559 4.901 4.340 0.004 0.000 0.264 155 L C -0.970 175.515 176.870 -0.641 0.000 0.984 155 L CA -0.896 53.639 54.840 -0.508 0.000 0.819 155 L CB 2.652 44.549 42.059 -0.270 0.000 1.330 155 L HN 0.558 nan 8.230 nan 0.000 0.410 156 E N 1.570 121.506 120.200 -0.439 0.000 2.195 156 E HA 0.667 5.019 4.350 0.004 0.000 0.271 156 E C -1.141 175.344 176.600 -0.192 0.000 0.923 156 E CA -0.674 55.544 56.400 -0.302 0.000 0.790 156 E CB 2.498 32.100 29.700 -0.165 0.000 1.155 156 E HN 0.698 nan 8.360 nan 0.000 0.402 157 C N -0.161 119.037 119.300 -0.169 0.000 3.321 157 C HA 0.788 5.250 4.460 0.004 0.000 0.329 157 C C -0.791 174.145 174.990 -0.090 0.000 1.394 157 C CA -0.912 58.038 59.018 -0.113 0.000 1.291 157 C CB 1.361 29.033 27.740 -0.113 0.000 1.606 157 C HN 0.620 nan 8.230 nan 0.000 0.463 158 S N 0.124 115.793 115.700 -0.052 0.000 2.659 158 S HA 0.648 5.120 4.470 0.004 0.000 0.312 158 S C 0.737 175.337 174.600 0.000 0.000 1.114 158 S CA 0.300 58.479 58.200 -0.034 0.000 1.063 158 S CB 1.372 64.551 63.200 -0.035 0.000 0.996 158 S HN 2.034 nan 8.310 nan 0.000 0.478 159 A N 4.610 127.447 122.820 0.028 0.000 2.019 159 A HA 0.029 4.352 4.320 0.004 0.000 0.219 159 A C 1.813 179.464 177.584 0.113 0.000 1.164 159 A CA 1.251 53.346 52.037 0.097 0.000 0.644 159 A CB -0.542 18.545 19.000 0.146 0.000 0.805 159 A HN 0.819 nan 8.150 nan 0.000 0.449 160 L N 0.149 121.397 121.223 0.042 0.000 2.023 160 L HA -0.063 4.279 4.340 0.004 0.000 0.205 160 L C 2.656 179.484 176.870 -0.070 0.000 1.073 160 L CA 2.879 57.651 54.840 -0.114 0.000 0.745 160 L CB -0.817 41.117 42.059 -0.210 0.000 0.900 160 L HN 0.502 nan 8.230 nan 0.000 0.435 161 T N -4.445 110.084 114.554 -0.042 0.000 3.067 161 T HA 0.013 4.365 4.350 0.004 0.000 0.257 161 T C 1.015 175.709 174.700 -0.010 0.000 1.105 161 T CA 0.574 62.657 62.100 -0.028 0.000 1.104 161 T CB -0.068 68.783 68.868 -0.028 0.000 0.925 161 T HN 0.541 nan 8.240 nan 0.000 0.498 162 Q N -0.452 119.351 119.800 0.003 0.000 2.429 162 Q HA -0.177 4.165 4.340 0.004 0.000 0.232 162 Q C 0.293 176.303 176.000 0.016 0.000 0.724 162 Q CA 0.448 56.266 55.803 0.025 0.000 1.287 162 Q CB -1.546 27.211 28.738 0.031 0.000 1.429 162 Q HN 0.673 nan 8.270 nan 0.000 0.721 163 R N 0.623 121.121 120.500 -0.003 0.000 2.458 163 R HA 0.185 4.527 4.340 0.004 0.000 0.303 163 R C 1.302 177.591 176.300 -0.020 0.000 1.013 163 R CA 1.549 57.641 56.100 -0.013 0.000 1.026 163 R CB -0.106 30.180 30.300 -0.023 0.000 0.948 163 R HN 0.408 nan 8.270 nan 0.000 0.417 164 G N 3.699 112.489 108.800 -0.018 0.000 2.175 164 G HA2 -0.330 3.632 3.960 0.004 0.000 0.265 164 G HA3 -0.330 3.632 3.960 0.004 0.000 0.265 164 G C 0.443 175.327 174.900 -0.026 0.000 0.979 164 G CA 0.416 45.495 45.100 -0.035 0.000 0.663 164 G HN 0.594 nan 8.290 nan 0.000 0.533 165 L N 0.799 122.037 121.223 0.025 0.000 1.988 165 L HA 0.228 4.570 4.340 0.004 0.000 0.207 165 L C 2.701 179.664 176.870 0.156 0.000 1.071 165 L CA 3.107 58.000 54.840 0.087 0.000 0.744 165 L CB -0.582 41.562 42.059 0.142 0.000 0.893 165 L HN 0.337 nan 8.230 nan 0.000 0.433 166 K N -1.394 119.116 120.400 0.184 0.000 2.063 166 K HA -0.197 4.125 4.320 0.004 0.000 0.208 166 K C 1.856 178.529 176.600 0.122 0.000 1.048 166 K CA 2.013 58.443 56.287 0.238 0.000 0.928 166 K CB -0.240 32.375 32.500 0.193 0.000 0.713 166 K HN 0.417 nan 8.250 nan 0.000 0.442 167 T N 0.725 115.302 114.554 0.039 0.000 2.720 167 T HA -0.134 4.218 4.350 0.004 0.000 0.268 167 T C 1.828 176.467 174.700 -0.102 0.000 1.037 167 T CA 1.438 63.525 62.100 -0.021 0.000 1.144 167 T CB -0.202 68.643 68.868 -0.037 0.000 0.864 167 T HN 0.024 nan 8.240 nan 0.000 0.444 168 V N 0.821 120.614 119.914 -0.203 0.000 2.282 168 V HA -0.188 3.934 4.120 0.004 0.000 0.249 168 V C 2.098 177.863 176.094 -0.548 0.000 1.057 168 V CA 1.860 63.896 62.300 -0.440 0.000 1.032 168 V CB -0.747 30.673 31.823 -0.671 0.000 0.645 168 V HN 0.458 nan 8.190 nan 0.000 0.447 169 F N -0.053 119.722 119.950 -0.292 0.000 2.234 169 F HA -0.058 4.471 4.527 0.003 0.000 0.296 169 F C 2.263 177.986 175.800 -0.129 0.000 1.089 169 F CA 1.269 59.071 58.000 -0.329 0.000 1.343 169 F CB -0.566 37.935 39.000 -0.831 0.000 1.040 169 F HN 0.162 nan 8.300 nan 0.000 0.498 170 D N 0.187 120.624 120.400 0.061 0.000 2.117 170 D HA -0.127 4.515 4.640 0.004 0.000 0.197 170 D C 2.139 178.448 176.300 0.015 0.000 0.987 170 D CA 1.087 55.126 54.000 0.064 0.000 0.829 170 D CB -0.234 40.603 40.800 0.062 0.000 0.961 170 D HN 0.219 nan 8.370 nan 0.000 0.460 171 E N 0.480 120.660 120.200 -0.034 0.000 2.152 171 E HA -0.033 4.319 4.350 0.004 0.000 0.192 171 E C 2.062 178.636 176.600 -0.043 0.000 0.983 171 E CA 0.550 56.926 56.400 -0.040 0.000 0.818 171 E CB -0.145 29.517 29.700 -0.063 0.000 0.758 171 E HN 0.189 nan 8.360 nan 0.000 0.467 172 A N 1.352 124.126 122.820 -0.078 0.000 1.902 172 A HA -0.159 4.163 4.320 0.004 0.000 0.217 172 A C 2.308 179.899 177.584 0.012 0.000 1.181 172 A CA 1.134 53.141 52.037 -0.049 0.000 0.623 172 A CB -0.629 18.317 19.000 -0.089 0.000 0.818 172 A HN 0.159 nan 8.150 nan 0.000 0.443 173 I N -1.235 119.358 120.570 0.039 0.000 2.252 173 I HA -0.219 3.954 4.170 0.004 0.000 0.245 173 I C 2.691 178.832 176.117 0.041 0.000 1.102 173 I CA 1.567 62.903 61.300 0.059 0.000 1.385 173 I CB -0.279 37.772 38.000 0.085 0.000 1.064 173 I HN 0.348 nan 8.210 nan 0.000 0.414 174 R N 1.202 121.720 120.500 0.030 0.000 2.127 174 R HA -0.173 4.169 4.340 0.004 0.000 0.238 174 R C 2.248 178.560 176.300 0.020 0.000 1.134 174 R CA 1.468 57.582 56.100 0.024 0.000 0.975 174 R CB -0.185 30.127 30.300 0.019 0.000 0.865 174 R HN 0.372 nan 8.270 nan 0.000 0.447 175 A N -0.167 122.662 122.820 0.016 0.000 2.015 175 A HA -0.041 4.281 4.320 0.004 0.000 0.219 175 A C 2.040 179.636 177.584 0.021 0.000 1.163 175 A CA 1.224 53.270 52.037 0.015 0.000 0.646 175 A CB -0.006 19.000 19.000 0.009 0.000 0.806 175 A HN 0.224 nan 8.150 nan 0.000 0.448 176 V N -0.047 119.883 119.914 0.026 0.000 2.500 176 V HA 0.062 4.184 4.120 0.004 0.000 0.243 176 V C 1.248 177.359 176.094 0.028 0.000 1.039 176 V CA 0.319 62.637 62.300 0.029 0.000 1.053 176 V CB -0.681 31.165 31.823 0.038 0.000 0.695 176 V HN 0.435 nan 8.190 nan 0.000 0.463 177 L N 0.408 121.649 121.223 0.030 0.000 2.483 177 L HA 0.065 4.407 4.340 0.004 0.000 0.276 177 L C 0.342 177.226 176.870 0.023 0.000 1.213 177 L CA -0.023 54.835 54.840 0.029 0.000 0.843 177 L CB 0.390 42.467 42.059 0.031 0.000 1.107 177 L HN 0.288 nan 8.230 nan 0.000 0.487 178 C N 5.422 124.735 119.300 0.022 0.000 2.373 178 C HA 0.414 4.877 4.460 0.004 0.000 0.354 178 C C -1.478 173.523 174.990 0.018 0.000 1.249 178 C CA -1.580 57.449 59.018 0.018 0.000 1.784 178 C CB -0.222 27.528 27.740 0.017 0.000 2.408 178 C HN 0.519 nan 8.230 nan 0.000 0.542 179 P HA 0.387 nan 4.420 nan 0.000 0.274 179 P C -2.441 174.867 177.300 0.014 0.000 1.256 179 P CA -0.965 62.144 63.100 0.016 0.000 0.795 179 P CB -0.398 31.311 31.700 0.015 0.000 1.038 180 P HA 0.212 nan 4.420 nan 0.000 0.271 180 P C -2.075 175.232 177.300 0.011 0.000 1.233 180 P CA -0.687 62.420 63.100 0.012 0.000 0.789 180 P CB -1.429 30.279 31.700 0.012 0.000 0.951 181 P HA 0.000 nan 4.420 nan 0.000 0.216 181 P CA 0.000 63.105 63.100 0.009 0.000 0.800 181 P CB 0.000 31.705 31.700 0.008 0.000 0.726