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 2fju_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 Q N 2.193 122.008 119.800 0.024 0.000 2.271 2 Q HA 0.640 4.980 4.340 0.000 0.000 0.273 2 Q C -0.503 175.517 176.000 0.033 0.000 1.051 2 Q CA 0.403 56.221 55.803 0.026 0.000 0.901 2 Q CB 0.809 29.562 28.738 0.024 0.000 1.174 2 Q HN 0.755 nan 8.270 nan 0.000 0.385 3 A N 5.347 128.188 122.820 0.035 0.000 2.306 3 A HA 0.670 4.990 4.320 0.000 0.000 0.314 3 A C -0.702 176.907 177.584 0.043 0.000 1.164 3 A CA -0.593 51.473 52.037 0.047 0.000 0.822 3 A CB 0.716 19.749 19.000 0.054 0.000 1.130 3 A HN 0.826 nan 8.150 nan 0.000 0.496 4 I N 1.336 121.940 120.570 0.056 0.000 2.533 4 I HA 0.318 4.488 4.170 0.000 0.000 0.290 4 I C -0.173 175.969 176.117 0.042 0.000 1.056 4 I CA -0.494 60.827 61.300 0.034 0.000 1.057 4 I CB 2.299 40.322 38.000 0.038 0.000 1.240 4 I HN 0.713 nan 8.210 nan 0.000 0.423 5 K N 5.958 126.328 120.400 -0.050 0.000 2.281 5 K HA 0.417 4.737 4.320 0.000 0.000 0.272 5 K C -1.193 175.246 176.600 -0.269 0.000 1.048 5 K CA -0.328 55.857 56.287 -0.170 0.000 0.898 5 K CB 1.161 33.423 32.500 -0.396 0.000 1.128 5 K HN 0.705 nan 8.250 nan 0.000 0.460 6 C N 5.743 124.967 119.300 -0.127 0.000 2.271 6 C HA 0.511 4.971 4.460 0.000 0.000 0.323 6 C C -0.571 174.370 174.990 -0.082 0.000 1.245 6 C CA -0.519 58.434 59.018 -0.108 0.000 1.548 6 C CB -0.022 27.762 27.740 0.074 0.000 2.214 6 C HN 0.611 nan 8.230 nan 0.000 0.477 7 V N 7.197 126.939 119.914 -0.285 0.000 2.427 7 V HA 0.438 4.558 4.120 0.000 0.000 0.286 7 V C 0.006 176.160 176.094 0.101 0.000 1.034 7 V CA -0.311 61.934 62.300 -0.091 0.000 0.893 7 V CB 1.639 33.291 31.823 -0.284 0.000 0.982 7 V HN 0.709 nan 8.190 nan 0.000 0.452 8 V N 6.250 126.280 119.914 0.193 0.000 2.370 8 V HA 0.619 4.739 4.120 0.000 0.000 0.283 8 V C -0.021 176.133 176.094 0.100 0.000 1.023 8 V CA -0.407 61.981 62.300 0.146 0.000 0.857 8 V CB 1.456 33.366 31.823 0.145 0.000 0.985 8 V HN 0.756 nan 8.190 nan 0.000 0.443 9 V N 1.908 121.816 119.914 -0.010 0.000 3.126 9 V HA 1.168 5.288 4.120 0.000 0.000 0.314 9 V C 0.023 175.719 176.094 -0.664 0.000 1.138 9 V CA -0.123 62.011 62.300 -0.276 0.000 1.034 9 V CB 1.724 33.450 31.823 -0.161 0.000 1.075 9 V HN 1.452 nan 8.190 nan 0.000 0.442 10 G N 0.495 108.445 108.800 -1.417 0.000 2.350 10 G HA2 0.329 4.289 3.960 0.000 0.000 0.304 10 G HA3 0.329 4.289 3.960 0.000 0.000 0.304 10 G C -1.672 172.811 174.900 -0.695 0.000 1.421 10 G CA -0.622 43.642 45.100 -1.394 0.000 0.934 10 G HN 0.943 nan 8.290 nan 0.000 0.632 11 D N -0.156 120.260 120.400 0.027 0.000 2.406 11 D HA 0.425 5.065 4.640 0.000 0.000 0.234 11 D C 1.334 177.745 176.300 0.186 0.000 1.196 11 D CA 1.339 55.556 54.000 0.363 0.000 0.881 11 D CB 0.531 41.557 40.800 0.376 0.000 1.205 11 D HN 0.778 nan 8.370 nan 0.000 0.453 12 G N -0.353 108.588 108.800 0.234 0.000 2.432 12 G HA2 0.369 4.329 3.960 0.000 0.000 0.239 12 G HA3 0.369 4.329 3.960 0.000 0.000 0.239 12 G C 0.751 175.737 174.900 0.143 0.000 1.291 12 G CA 0.180 45.397 45.100 0.195 0.000 0.863 12 G HN 0.906 nan 8.290 nan 0.000 0.560 13 A N 0.139 123.019 122.820 0.100 0.000 3.383 13 A HA -0.227 4.093 4.320 0.000 0.000 0.264 13 A C 1.907 179.449 177.584 -0.069 0.000 1.154 13 A CA 2.074 54.058 52.037 -0.088 0.000 1.179 13 A CB -2.255 16.683 19.000 -0.104 0.000 1.133 13 A HN 2.195 nan 8.150 nan 0.000 0.933 14 V N -3.301 116.611 119.914 -0.004 0.000 2.970 14 V HA 0.456 4.576 4.120 0.000 0.000 0.260 14 V C 1.960 178.029 176.094 -0.041 0.000 1.100 14 V CA 1.652 63.948 62.300 -0.008 0.000 1.122 14 V CB -0.452 31.381 31.823 0.017 0.000 0.721 14 V HN 2.525 nan 8.190 nan 0.000 0.483 15 G N 0.007 108.781 108.800 -0.045 0.000 2.143 15 G HA2 -0.205 3.755 3.960 0.000 0.000 0.175 15 G HA3 -0.205 3.755 3.960 0.000 0.000 0.175 15 G C 0.559 175.443 174.900 -0.028 0.000 1.004 15 G CA 0.279 45.357 45.100 -0.037 0.000 0.671 15 G HN 0.475 nan 8.290 nan 0.000 0.512 16 K N -0.226 120.163 120.400 -0.019 0.000 2.009 16 K HA -0.084 4.236 4.320 0.000 0.000 0.210 16 K C 2.557 179.161 176.600 0.007 0.000 1.049 16 K CA 1.957 58.243 56.287 -0.002 0.000 0.929 16 K CB -0.342 32.159 32.500 0.002 0.000 0.714 16 K HN 0.314 nan 8.250 nan 0.000 0.440 17 T N 1.018 115.575 114.554 0.004 0.000 2.746 17 T HA -0.158 4.192 4.350 0.000 0.000 0.267 17 T C 2.165 176.781 174.700 -0.140 0.000 1.039 17 T CA 1.252 63.334 62.100 -0.031 0.000 1.142 17 T CB -0.433 68.448 68.868 0.022 0.000 0.866 17 T HN 0.304 nan 8.240 nan 0.000 0.444 18 C N 0.893 120.096 119.300 -0.163 0.000 2.422 18 C HA 0.038 4.498 4.460 0.000 0.000 0.279 18 C C 2.582 177.488 174.990 -0.140 0.000 1.305 18 C CA 0.018 58.856 59.018 -0.299 0.000 1.757 18 C CB -1.398 26.088 27.740 -0.423 0.000 1.962 18 C HN 0.419 nan 8.230 nan 0.000 0.499 19 L N 0.561 121.762 121.223 -0.037 0.000 1.989 19 L HA -0.124 4.216 4.340 0.000 0.000 0.211 19 L C 2.381 179.303 176.870 0.088 0.000 1.071 19 L CA 1.905 56.788 54.840 0.072 0.000 0.749 19 L CB -0.644 41.467 42.059 0.087 0.000 0.890 19 L HN 0.306 nan 8.230 nan 0.000 0.431 20 L N -1.553 119.643 121.223 -0.045 0.000 2.056 20 L HA -0.201 4.139 4.340 0.000 0.000 0.207 20 L C 2.463 179.088 176.870 -0.408 0.000 1.078 20 L CA 1.207 55.910 54.840 -0.229 0.000 0.749 20 L CB -0.505 41.331 42.059 -0.372 0.000 0.901 20 L HN 0.243 nan 8.230 nan 0.000 0.433 21 I N -0.722 119.578 120.570 -0.449 0.000 2.202 21 I HA -0.278 3.892 4.170 0.000 0.000 0.242 21 I C 2.883 178.888 176.117 -0.186 0.000 1.091 21 I CA 1.344 62.415 61.300 -0.381 0.000 1.368 21 I CB -0.291 37.519 38.000 -0.317 0.000 1.058 21 I HN 0.215 nan 8.210 nan 0.000 0.410 22 S N 0.154 115.794 115.700 -0.101 0.000 2.383 22 S HA -0.270 4.200 4.470 0.000 0.000 0.229 22 S C 2.179 176.812 174.600 0.055 0.000 1.030 22 S CA 1.485 59.701 58.200 0.026 0.000 1.002 22 S CB -0.412 62.871 63.200 0.138 0.000 0.829 22 S HN 0.491 nan 8.310 nan 0.000 0.467 23 Y N 2.399 122.641 120.300 -0.096 0.000 2.184 23 Y HA -0.049 4.501 4.550 0.000 0.000 0.290 23 Y C 2.750 178.541 175.900 -0.181 0.000 1.129 23 Y CA 2.192 60.212 58.100 -0.133 0.000 1.144 23 Y CB -1.027 37.254 38.460 -0.299 0.000 0.995 23 Y HN 0.479 nan 8.280 nan 0.000 0.513 24 T N -3.918 110.442 114.554 -0.324 0.000 3.043 24 T HA -0.049 4.301 4.350 0.000 0.000 0.263 24 T C 1.461 176.027 174.700 -0.223 0.000 1.094 24 T CA 1.299 63.184 62.100 -0.357 0.000 1.127 24 T CB -0.726 68.013 68.868 -0.216 0.000 0.905 24 T HN 0.451 nan 8.240 nan 0.000 0.490 25 T N -1.500 112.960 114.554 -0.157 0.000 3.043 25 T HA 0.227 4.577 4.350 0.000 0.000 0.272 25 T C 0.623 175.284 174.700 -0.065 0.000 0.990 25 T CA -0.235 61.807 62.100 -0.096 0.000 0.897 25 T CB -0.323 68.505 68.868 -0.066 0.000 1.111 25 T HN 0.262 nan 8.240 nan 0.000 0.529 26 N N 1.572 120.237 118.700 -0.060 0.000 2.708 26 N HA -0.141 4.599 4.740 0.000 0.000 0.249 26 N C -0.109 175.414 175.510 0.021 0.000 1.097 26 N CA 1.041 54.085 53.050 -0.011 0.000 0.710 26 N CB -1.504 36.969 38.487 -0.023 0.000 1.032 26 N HN 0.934 nan 8.380 nan 0.000 0.551 27 A N -0.229 122.606 122.820 0.024 0.000 2.414 27 A HA 0.724 5.044 4.320 0.000 0.000 0.306 27 A C -0.919 176.721 177.584 0.092 0.000 1.054 27 A CA -0.643 51.427 52.037 0.056 0.000 0.724 27 A CB 1.264 20.276 19.000 0.021 0.000 1.267 27 A HN 0.138 nan 8.150 nan 0.000 0.418 28 F N 2.862 122.805 119.950 -0.012 0.000 2.404 28 F HA 0.588 5.115 4.527 0.000 0.000 0.354 28 F C -1.934 173.865 175.800 -0.001 0.000 1.122 28 F CA -1.879 56.117 58.000 -0.008 0.000 1.080 28 F CB 1.028 40.025 39.000 -0.005 0.000 1.131 28 F HN 0.410 nan 8.300 nan 0.000 0.471 29 P HA 0.069 nan 4.420 nan 0.000 0.263 29 P C 0.427 177.717 177.300 -0.017 0.000 1.168 29 P CA 0.446 63.413 63.100 -0.221 0.000 0.759 29 P CB 0.681 32.175 31.700 -0.342 0.000 0.782 30 G N 1.356 110.179 108.800 0.038 0.000 2.986 30 G HA2 0.037 3.997 3.960 0.000 0.000 0.213 30 G HA3 0.037 3.997 3.960 0.000 0.000 0.213 30 G C 0.103 175.052 174.900 0.082 0.000 1.156 30 G CA 0.073 45.228 45.100 0.090 0.000 0.763 30 G HN 0.595 nan 8.290 nan 0.000 0.547 31 E N -0.421 119.816 120.200 0.061 0.000 2.287 31 E HA 0.273 4.623 4.350 0.000 0.000 0.274 31 E C -1.705 174.959 176.600 0.106 0.000 0.896 31 E CA -0.999 55.447 56.400 0.078 0.000 0.788 31 E CB 1.583 31.307 29.700 0.040 0.000 1.244 31 E HN -0.010 nan 8.360 nan 0.000 0.408 32 Y N 6.225 126.527 120.300 0.004 0.000 2.537 32 Y HA 0.349 4.899 4.550 0.000 0.000 0.339 32 Y C -1.017 174.882 175.900 -0.001 0.000 1.066 32 Y CA -0.220 57.878 58.100 -0.003 0.000 1.357 32 Y CB 0.194 38.665 38.460 0.018 0.000 1.175 32 Y HN 0.423 nan 8.280 nan 0.000 0.525 33 I N 9.673 130.085 120.570 -0.263 0.000 2.439 33 I HA 0.294 4.465 4.170 0.000 0.000 0.283 33 I C -2.193 173.699 176.117 -0.376 0.000 1.023 33 I CA -2.116 58.968 61.300 -0.361 0.000 1.100 33 I CB 1.571 39.480 38.000 -0.153 0.000 1.238 33 I HN 0.529 nan 8.210 nan 0.000 0.445 34 P HA -0.008 nan 4.420 nan 0.000 0.264 34 P C -0.398 176.826 177.300 -0.126 0.000 1.179 34 P CA 0.356 63.312 63.100 -0.240 0.000 0.763 34 P CB 0.370 31.965 31.700 -0.174 0.000 0.806 35 T N 1.649 116.159 114.554 -0.074 0.000 2.882 35 T HA 0.225 4.575 4.350 0.000 0.000 0.287 35 T C 1.302 175.864 174.700 -0.230 0.000 0.992 35 T CA -0.559 61.480 62.100 -0.101 0.000 1.076 35 T CB 1.200 70.055 68.868 -0.022 0.000 0.961 35 T HN -0.002 nan 8.240 nan 0.000 0.490 36 V N 1.632 121.404 119.914 -0.236 0.000 2.602 36 V HA 0.416 4.536 4.120 0.000 0.000 0.235 36 V C -0.180 175.865 176.094 -0.081 0.000 1.087 36 V CA 0.661 62.777 62.300 -0.307 0.000 1.117 36 V CB -0.170 31.549 31.823 -0.173 0.000 0.820 36 V HN 0.928 nan 8.190 nan 0.000 0.490 37 F N -1.419 118.466 119.950 -0.108 0.000 2.725 37 F HA 0.763 5.290 4.527 0.000 0.000 0.311 37 F C -1.914 173.832 175.800 -0.091 0.000 1.121 37 F CA -1.265 56.697 58.000 -0.063 0.000 0.978 37 F CB 0.915 39.896 39.000 -0.030 0.000 1.274 37 F HN -0.038 nan 8.300 nan 0.000 0.440 38 D N 1.358 121.876 120.400 0.196 0.000 2.639 38 D HA 0.401 5.041 4.640 0.000 0.000 0.271 38 D C -1.741 174.458 176.300 -0.168 0.000 1.254 38 D CA -0.632 53.324 54.000 -0.073 0.000 0.810 38 D CB 2.619 43.310 40.800 -0.181 0.000 1.351 38 D HN 0.667 nan 8.370 nan 0.000 0.427 39 N N 0.486 118.892 118.700 -0.491 0.000 2.287 39 N HA 0.393 5.133 4.740 0.000 0.000 0.289 39 N C -1.483 173.619 175.510 -0.680 0.000 1.066 39 N CA -0.327 52.419 53.050 -0.507 0.000 0.841 39 N CB 2.222 40.378 38.487 -0.552 0.000 1.599 39 N HN 0.292 nan 8.380 nan 0.000 0.476 40 Y N -0.271 119.973 120.300 -0.093 0.000 2.576 40 Y HA 0.517 5.067 4.550 0.000 0.000 0.346 40 Y C 0.241 176.112 175.900 -0.048 0.000 1.018 40 Y CA -0.558 57.502 58.100 -0.066 0.000 1.050 40 Y CB 2.114 40.545 38.460 -0.049 0.000 1.280 40 Y HN 0.290 nan 8.280 nan 0.000 0.474 41 S N 0.420 116.181 115.700 0.102 0.000 2.667 41 S HA 0.948 5.418 4.470 0.000 0.000 0.292 41 S C -1.428 173.180 174.600 0.013 0.000 1.126 41 S CA -0.709 57.523 58.200 0.053 0.000 0.881 41 S CB 2.073 65.283 63.200 0.017 0.000 1.132 41 S HN 0.840 nan 8.310 nan 0.000 0.492 42 A N 1.848 124.671 122.820 0.004 0.000 2.547 42 A HA 0.588 4.908 4.320 0.000 0.000 0.300 42 A C -1.384 176.194 177.584 -0.009 0.000 1.061 42 A CA -0.748 51.260 52.037 -0.048 0.000 0.808 42 A CB 0.674 19.598 19.000 -0.128 0.000 1.304 42 A HN 0.666 nan 8.150 nan 0.000 0.393 43 N N 1.037 119.723 118.700 -0.023 0.000 2.419 43 N HA 0.591 5.331 4.740 0.000 0.000 0.264 43 N C -0.420 175.090 175.510 -0.001 0.000 1.031 43 N CA 0.248 53.298 53.050 -0.001 0.000 0.951 43 N CB 1.317 39.800 38.487 -0.006 0.000 1.101 43 N HN 1.243 nan 8.380 nan 0.000 0.488 44 V N 0.783 120.715 119.914 0.031 0.000 3.007 44 V HA 0.627 4.747 4.120 0.000 0.000 0.311 44 V C -0.590 175.533 176.094 0.048 0.000 1.120 44 V CA -1.039 61.288 62.300 0.045 0.000 0.980 44 V CB 2.111 33.995 31.823 0.101 0.000 1.033 44 V HN 0.426 nan 8.190 nan 0.000 0.429 45 M N 3.164 122.791 119.600 0.046 0.000 2.088 45 M HA 0.611 5.091 4.480 0.000 0.000 0.346 45 M C -0.915 175.415 176.300 0.050 0.000 1.111 45 M CA -0.406 54.918 55.300 0.040 0.000 1.017 45 M CB 1.024 33.641 32.600 0.029 0.000 1.568 45 M HN 0.627 nan 8.290 nan 0.000 0.445 46 V N 3.993 123.935 119.914 0.047 0.000 2.443 46 V HA 0.307 4.427 4.120 0.000 0.000 0.293 46 V C -0.344 175.771 176.094 0.035 0.000 1.021 46 V CA -0.692 61.636 62.300 0.047 0.000 0.848 46 V CB 1.651 33.508 31.823 0.056 0.000 0.998 46 V HN 0.892 nan 8.190 nan 0.000 0.424 47 D N 3.881 124.300 120.400 0.031 0.000 2.746 47 D HA -0.164 4.476 4.640 0.000 0.000 0.236 47 D C 1.215 177.528 176.300 0.022 0.000 1.129 47 D CA 1.642 55.657 54.000 0.024 0.000 0.691 47 D CB -1.128 39.685 40.800 0.023 0.000 1.077 47 D HN 1.519 nan 8.370 nan 0.000 0.432 48 G N -0.170 108.643 108.800 0.022 0.000 2.221 48 G HA2 -0.346 3.614 3.960 0.000 0.000 0.265 48 G HA3 -0.346 3.614 3.960 0.000 0.000 0.265 48 G C 0.071 174.982 174.900 0.019 0.000 1.041 48 G CA 0.842 45.953 45.100 0.019 0.000 0.807 48 G HN 0.511 nan 8.290 nan 0.000 0.502 49 K N 0.358 120.771 120.400 0.023 0.000 2.501 49 K HA 0.455 4.775 4.320 0.000 0.000 0.252 49 K C -2.793 173.823 176.600 0.026 0.000 0.934 49 K CA -2.032 54.268 56.287 0.022 0.000 0.797 49 K CB 3.376 35.889 32.500 0.023 0.000 1.270 49 K HN 0.017 nan 8.250 nan 0.000 0.431 50 P HA 0.150 nan 4.420 nan 0.000 0.281 50 P C -0.740 176.578 177.300 0.030 0.000 1.252 50 P CA -0.356 62.758 63.100 0.024 0.000 0.778 50 P CB 1.090 32.801 31.700 0.018 0.000 0.895 51 V N 4.036 123.972 119.914 0.037 0.000 2.656 51 V HA 0.327 4.447 4.120 0.000 0.000 0.307 51 V C 0.393 176.516 176.094 0.048 0.000 1.051 51 V CA -0.755 61.572 62.300 0.044 0.000 0.893 51 V CB 1.950 33.806 31.823 0.056 0.000 0.999 51 V HN 0.585 nan 8.190 nan 0.000 0.426 52 N N 3.649 122.378 118.700 0.048 0.000 2.558 52 N HA 0.324 5.064 4.740 0.000 0.000 0.233 52 N C -0.987 174.567 175.510 0.073 0.000 1.038 52 N CA -0.647 52.434 53.050 0.051 0.000 0.934 52 N CB 0.779 39.293 38.487 0.045 0.000 1.175 52 N HN 0.532 nan 8.380 nan 0.000 0.512 53 L N 4.185 125.459 121.223 0.085 0.000 2.283 53 L HA 0.458 4.798 4.340 0.000 0.000 0.287 53 L C 0.277 177.230 176.870 0.139 0.000 1.073 53 L CA -0.218 54.692 54.840 0.117 0.000 0.822 53 L CB 0.627 42.770 42.059 0.141 0.000 1.186 53 L HN 0.471 nan 8.230 nan 0.000 0.436 54 G N 6.563 115.477 108.800 0.190 0.000 2.329 54 G HA2 0.509 4.469 3.960 0.000 0.000 0.309 54 G HA3 0.509 4.469 3.960 0.000 0.000 0.309 54 G C -0.842 174.298 174.900 0.400 0.000 1.110 54 G CA -0.545 44.724 45.100 0.281 0.000 0.923 54 G HN 0.582 nan 8.290 nan 0.000 0.430 55 L N 2.644 124.071 121.223 0.340 0.000 2.276 55 L HA 0.362 4.702 4.340 0.000 0.000 0.286 55 L C -0.863 176.275 176.870 0.446 0.000 1.024 55 L CA -0.852 54.222 54.840 0.390 0.000 0.826 55 L CB 1.195 43.412 42.059 0.263 0.000 1.211 55 L HN 0.464 nan 8.230 nan 0.000 0.422 56 W N 2.459 123.832 121.300 0.122 0.000 2.308 56 W HA 0.291 4.951 4.660 0.000 0.000 0.311 56 W C 0.295 176.911 176.519 0.160 0.000 1.088 56 W CA -0.710 56.708 57.345 0.120 0.000 1.309 56 W CB 0.481 29.985 29.460 0.073 0.000 1.229 56 W HN 0.316 nan 8.180 nan 0.000 0.427 57 D N 1.991 122.601 120.400 0.349 0.000 2.255 57 D HA 0.381 5.021 4.640 0.000 0.000 0.249 57 D C 0.186 176.637 176.300 0.252 0.000 1.078 57 D CA 0.208 54.380 54.000 0.286 0.000 0.896 57 D CB 1.221 42.208 40.800 0.311 0.000 1.194 57 D HN 0.326 nan 8.370 nan 0.000 0.429 58 T N -0.555 114.116 114.554 0.195 0.000 2.907 58 T HA 0.778 5.128 4.350 0.000 0.000 0.290 58 T C -0.365 174.375 174.700 0.066 0.000 1.066 58 T CA -1.038 61.162 62.100 0.166 0.000 1.012 58 T CB 1.302 70.308 68.868 0.230 0.000 1.184 58 T HN 0.340 nan 8.240 nan 0.000 0.522 59 A N 0.121 122.942 122.820 0.000 0.000 2.362 59 A HA 0.641 4.961 4.320 0.000 0.000 0.276 59 A C 1.370 179.010 177.584 0.092 0.000 1.153 59 A CA -0.189 51.782 52.037 -0.111 0.000 0.813 59 A CB -0.026 18.613 19.000 -0.602 0.000 1.081 59 A HN 1.198 nan 8.150 nan 0.000 0.507 60 G N 1.230 110.101 108.800 0.119 0.000 2.494 60 G HA2 0.060 4.020 3.960 0.000 0.000 0.216 60 G HA3 0.060 4.020 3.960 0.000 0.000 0.216 60 G C 0.615 175.723 174.900 0.346 0.000 1.140 60 G CA -0.006 45.238 45.100 0.239 0.000 0.801 60 G HN 0.802 nan 8.290 nan 0.000 0.536 61 Q N 0.665 120.635 119.800 0.283 0.000 2.315 61 Q HA 0.110 4.450 4.340 0.000 0.000 0.289 61 Q C 1.161 177.379 176.000 0.364 0.000 1.044 61 Q CA 0.320 56.317 55.803 0.323 0.000 0.920 61 Q CB 0.725 29.685 28.738 0.369 0.000 1.214 61 Q HN 0.704 nan 8.270 nan 0.000 0.392 62 E N 2.141 122.491 120.200 0.251 0.000 2.478 62 E HA -0.197 4.153 4.350 0.000 0.000 0.198 62 E C -0.054 176.625 176.600 0.131 0.000 1.046 62 E CA 0.675 57.179 56.400 0.173 0.000 0.870 62 E CB 0.165 29.918 29.700 0.089 0.000 0.818 62 E HN 0.545 nan 8.360 nan 0.000 0.527 63 D N 0.445 120.922 120.400 0.130 0.000 2.350 63 D HA -0.122 4.518 4.640 0.000 0.000 0.216 63 D C 0.446 176.646 176.300 -0.167 0.000 0.968 63 D CA 0.875 54.846 54.000 -0.048 0.000 0.894 63 D CB 0.010 40.728 40.800 -0.137 0.000 0.909 63 D HN 0.444 nan 8.370 nan 0.000 0.520 64 Y N 0.549 120.895 120.300 0.078 0.000 2.524 64 Y HA 0.070 4.620 4.550 0.000 0.000 0.266 64 Y C 1.389 177.328 175.900 0.066 0.000 1.180 64 Y CA -0.399 57.749 58.100 0.079 0.000 1.244 64 Y CB 0.411 38.939 38.460 0.113 0.000 1.125 64 Y HN -0.235 nan 8.280 nan 0.000 0.524 65 D N 0.536 121.026 120.400 0.149 0.000 2.172 65 D HA -0.185 4.455 4.640 0.000 0.000 0.196 65 D C 1.924 178.255 176.300 0.053 0.000 0.999 65 D CA 1.559 55.611 54.000 0.087 0.000 0.856 65 D CB 0.072 40.887 40.800 0.025 0.000 0.934 65 D HN 0.309 nan 8.370 nan 0.000 0.453 66 R N -0.797 119.724 120.500 0.034 0.000 2.173 66 R HA 0.073 4.413 4.340 0.000 0.000 0.208 66 R C 1.521 177.830 176.300 0.014 0.000 1.035 66 R CA 0.215 56.327 56.100 0.020 0.000 1.004 66 R CB 0.125 30.430 30.300 0.008 0.000 0.917 66 R HN 0.145 nan 8.270 nan 0.000 0.462 67 L N 0.544 121.795 121.223 0.046 0.000 2.162 67 L HA 0.051 4.391 4.340 0.000 0.000 0.205 67 L C 2.394 179.275 176.870 0.018 0.000 1.086 67 L CA 1.310 56.186 54.840 0.060 0.000 0.778 67 L CB -0.908 41.239 42.059 0.147 0.000 0.928 67 L HN 0.056 nan 8.230 nan 0.000 0.446 68 R N 0.461 120.994 120.500 0.055 0.000 2.112 68 R HA -0.209 4.131 4.340 0.000 0.000 0.242 68 R C -0.584 175.456 176.300 -0.434 0.000 1.137 68 R CA 2.214 58.291 56.100 -0.039 0.000 0.944 68 R CB -1.357 29.006 30.300 0.104 0.000 0.857 68 R HN 0.215 nan 8.270 nan 0.000 0.435 69 P HA -0.128 nan 4.420 nan 0.000 0.224 69 P C 0.740 177.602 177.300 -0.730 0.000 1.142 69 P CA 1.083 63.388 63.100 -1.325 0.000 0.778 69 P CB -0.092 31.002 31.700 -1.010 0.000 0.764 70 L N -1.719 119.289 121.223 -0.358 0.000 2.362 70 L HA -0.100 4.240 4.340 0.000 0.000 0.219 70 L C 1.765 178.575 176.870 -0.100 0.000 1.134 70 L CA 1.146 55.890 54.840 -0.160 0.000 0.807 70 L CB -0.610 41.393 42.059 -0.094 0.000 0.927 70 L HN -0.002 nan 8.230 nan 0.000 0.447 71 S N -1.772 113.852 115.700 -0.126 0.000 2.548 71 S HA 0.023 4.493 4.470 0.000 0.000 0.215 71 S C 1.539 176.212 174.600 0.121 0.000 0.976 71 S CA -0.107 58.158 58.200 0.109 0.000 0.908 71 S CB -0.010 63.356 63.200 0.277 0.000 0.781 71 S HN 0.325 nan 8.310 nan 0.000 0.519 72 Y N 1.470 121.767 120.300 -0.006 0.000 2.314 72 Y HA 0.157 4.707 4.550 0.000 0.000 0.293 72 Y C -1.765 174.103 175.900 -0.053 0.000 1.129 72 Y CA -1.684 56.428 58.100 0.019 0.000 1.201 72 Y CB -2.416 36.143 38.460 0.164 0.000 0.999 72 Y HN 0.134 nan 8.280 nan 0.000 0.541 73 P HA -0.046 nan 4.420 nan 0.000 0.261 73 P C 0.037 177.299 177.300 -0.063 0.000 1.173 73 P CA 1.016 64.143 63.100 0.045 0.000 0.760 73 P CB 0.194 31.918 31.700 0.041 0.000 0.783 74 Q N -0.924 118.847 119.800 -0.047 0.000 2.494 74 Q HA -0.171 4.169 4.340 0.000 0.000 0.266 74 Q C -0.201 175.678 176.000 -0.203 0.000 1.053 74 Q CA 1.270 57.015 55.803 -0.096 0.000 1.029 74 Q CB -2.932 25.758 28.738 -0.079 0.000 1.423 74 Q HN 0.447 nan 8.270 nan 0.000 0.516 75 T N 0.362 114.757 114.554 -0.264 0.000 2.901 75 T HA 0.070 4.420 4.350 0.000 0.000 0.301 75 T C 0.999 175.508 174.700 -0.320 0.000 1.012 75 T CA -0.090 61.729 62.100 -0.469 0.000 1.135 75 T CB 0.605 68.978 68.868 -0.825 0.000 0.936 75 T HN 0.104 nan 8.240 nan 0.000 0.539 76 D N 1.028 121.247 120.400 -0.302 0.000 2.277 76 D HA 0.145 4.785 4.640 0.000 0.000 0.209 76 D C 0.451 176.664 176.300 -0.146 0.000 0.970 76 D CA 0.628 54.529 54.000 -0.165 0.000 0.874 76 D CB 0.599 41.333 40.800 -0.111 0.000 0.982 76 D HN 0.290 nan 8.370 nan 0.000 0.504 77 V N 0.237 120.008 119.914 -0.239 0.000 3.000 77 V HA 0.372 4.492 4.120 0.000 0.000 0.300 77 V C -1.943 173.997 176.094 -0.257 0.000 1.251 77 V CA -0.783 61.432 62.300 -0.142 0.000 0.972 77 V CB 1.996 33.786 31.823 -0.055 0.000 1.065 77 V HN -0.197 nan 8.190 nan 0.000 0.431 78 F N 5.449 125.366 119.950 -0.055 0.000 2.480 78 F HA 0.694 5.221 4.527 0.000 0.000 0.329 78 F C 0.015 175.791 175.800 -0.040 0.000 1.091 78 F CA -0.688 57.275 58.000 -0.062 0.000 0.972 78 F CB 2.017 40.967 39.000 -0.084 0.000 1.150 78 F HN 0.273 nan 8.300 nan 0.000 0.467 79 L N 4.990 126.314 121.223 0.169 0.000 2.294 79 L HA 0.486 4.826 4.340 0.000 0.000 0.283 79 L C -0.699 176.212 176.870 0.068 0.000 1.015 79 L CA -0.419 54.459 54.840 0.062 0.000 0.831 79 L CB 1.278 43.329 42.059 -0.013 0.000 1.217 79 L HN 0.503 nan 8.230 nan 0.000 0.420 80 I N 2.819 123.431 120.570 0.070 0.000 2.304 80 I HA 0.273 4.443 4.170 0.000 0.000 0.291 80 I C -0.224 175.930 176.117 0.062 0.000 1.018 80 I CA -0.243 61.084 61.300 0.046 0.000 1.260 80 I CB 1.247 39.318 38.000 0.119 0.000 1.390 80 I HN 0.609 nan 8.210 nan 0.000 0.475 81 C N 6.581 125.864 119.300 -0.029 0.000 2.454 81 C HA 0.787 5.247 4.460 0.000 0.000 0.336 81 C C -0.304 174.763 174.990 0.128 0.000 1.189 81 C CA -0.709 58.311 59.018 0.004 0.000 1.877 81 C CB 0.802 28.489 27.740 -0.088 0.000 2.348 81 C HN 0.694 nan 8.230 nan 0.000 0.508 82 F N -0.287 119.687 119.950 0.040 0.000 2.641 82 F HA 0.656 5.183 4.527 0.000 0.000 0.308 82 F C -0.503 175.350 175.800 0.089 0.000 1.105 82 F CA -0.730 57.332 58.000 0.103 0.000 0.964 82 F CB 0.903 40.039 39.000 0.226 0.000 1.294 82 F HN 0.456 nan 8.300 nan 0.000 0.442 83 S N 2.993 118.738 115.700 0.075 0.000 2.499 83 S HA 0.345 4.815 4.470 0.000 0.000 0.275 83 S C 0.891 175.494 174.600 0.007 0.000 1.257 83 S CA -0.671 57.500 58.200 -0.048 0.000 1.050 83 S CB 0.477 63.699 63.200 0.037 0.000 0.937 83 S HN 0.822 nan 8.310 nan 0.000 0.490 84 L N 4.458 125.593 121.223 -0.148 0.000 2.353 84 L HA -0.031 4.309 4.340 0.000 0.000 0.220 84 L C 1.434 178.329 176.870 0.042 0.000 1.133 84 L CA 0.674 55.497 54.840 -0.028 0.000 0.798 84 L CB -0.338 41.674 42.059 -0.078 0.000 0.922 84 L HN 0.770 nan 8.230 nan 0.000 0.445 85 V N -5.267 114.668 119.914 0.036 0.000 3.043 85 V HA 0.274 4.394 4.120 0.000 0.000 0.357 85 V C 0.376 176.512 176.094 0.070 0.000 1.372 85 V CA -0.270 62.054 62.300 0.040 0.000 1.214 85 V CB 0.398 32.231 31.823 0.016 0.000 1.224 85 V HN 0.172 nan 8.190 nan 0.000 0.507 86 S N 1.028 116.803 115.700 0.125 0.000 2.383 86 S HA 0.535 5.005 4.470 0.000 0.000 0.196 86 S C -1.959 172.769 174.600 0.213 0.000 1.364 86 S CA -0.666 57.624 58.200 0.151 0.000 1.212 86 S CB 1.759 65.051 63.200 0.154 0.000 1.171 86 S HN 0.269 nan 8.310 nan 0.000 0.456 87 P HA -0.074 nan 4.420 nan 0.000 0.217 87 P C 1.433 178.861 177.300 0.214 0.000 1.148 87 P CA 1.277 64.492 63.100 0.191 0.000 0.828 87 P CB 0.192 31.964 31.700 0.121 0.000 0.783 88 A N 0.082 123.002 122.820 0.167 0.000 1.877 88 A HA -0.191 4.129 4.320 0.000 0.000 0.216 88 A C 2.400 180.094 177.584 0.183 0.000 1.186 88 A CA 2.322 54.446 52.037 0.144 0.000 0.620 88 A CB -1.612 17.460 19.000 0.121 0.000 0.822 88 A HN 0.339 nan 8.150 nan 0.000 0.443 89 S N -1.316 114.531 115.700 0.245 0.000 2.402 89 S HA -0.145 4.325 4.470 0.000 0.000 0.229 89 S C 1.803 176.604 174.600 0.335 0.000 1.021 89 S CA 1.359 59.748 58.200 0.315 0.000 0.974 89 S CB -0.645 62.756 63.200 0.336 0.000 0.800 89 S HN 0.495 nan 8.310 nan 0.000 0.484 90 F N 3.136 123.144 119.950 0.096 0.000 2.113 90 F HA 0.059 4.586 4.527 0.000 0.000 0.297 90 F C 2.408 178.101 175.800 -0.179 0.000 1.103 90 F CA 1.724 59.564 58.000 -0.266 0.000 1.248 90 F CB -0.740 38.069 39.000 -0.319 0.000 0.999 90 F HN 0.274 nan 8.300 nan 0.000 0.475 91 E N 0.593 120.735 120.200 -0.097 0.000 2.110 91 E HA -0.215 4.136 4.350 0.000 0.000 0.193 91 E C 1.801 178.320 176.600 -0.134 0.000 0.988 91 E CA 1.612 57.902 56.400 -0.182 0.000 0.804 91 E CB -0.664 29.013 29.700 -0.039 0.000 0.745 91 E HN 0.322 nan 8.360 nan 0.000 0.458 92 N N -0.195 118.503 118.700 -0.002 0.000 2.453 92 N HA -0.087 4.653 4.740 0.000 0.000 0.183 92 N C 1.584 177.157 175.510 0.106 0.000 1.041 92 N CA 0.792 53.864 53.050 0.037 0.000 0.900 92 N CB 0.060 38.641 38.487 0.157 0.000 0.961 92 N HN 0.100 nan 8.380 nan 0.000 0.443 93 V N 1.245 121.215 119.914 0.094 0.000 2.287 93 V HA -0.212 3.908 4.120 0.000 0.000 0.248 93 V C 2.583 178.705 176.094 0.046 0.000 1.053 93 V CA 1.688 64.067 62.300 0.131 0.000 1.027 93 V CB -0.355 31.383 31.823 -0.142 0.000 0.646 93 V HN 0.345 nan 8.190 nan 0.000 0.447 94 R N -0.088 120.347 120.500 -0.109 0.000 2.100 94 R HA 0.016 4.356 4.340 0.000 0.000 0.220 94 R C 2.161 178.453 176.300 -0.013 0.000 1.091 94 R CA 1.313 57.382 56.100 -0.051 0.000 0.986 94 R CB -0.257 29.946 30.300 -0.162 0.000 0.888 94 R HN 0.451 nan 8.270 nan 0.000 0.444 95 A N 0.726 123.500 122.820 -0.076 0.000 2.016 95 A HA -0.065 4.255 4.320 0.000 0.000 0.217 95 A C 1.892 179.384 177.584 -0.153 0.000 1.162 95 A CA 1.159 53.138 52.037 -0.096 0.000 0.662 95 A CB -0.021 18.920 19.000 -0.098 0.000 0.812 95 A HN 0.356 nan 8.150 nan 0.000 0.450 96 K N -2.328 117.933 120.400 -0.231 0.000 2.448 96 K HA 0.074 4.394 4.320 0.000 0.000 0.220 96 K C 1.684 178.037 176.600 -0.412 0.000 1.259 96 K CA 0.120 56.143 56.287 -0.441 0.000 0.810 96 K CB -0.312 31.721 32.500 -0.777 0.000 1.540 96 K HN 0.389 nan 8.250 nan 0.000 0.434 97 W N 0.712 122.035 121.300 0.039 0.000 2.333 97 W HA -0.247 4.413 4.660 0.000 0.000 0.316 97 W C 2.238 178.772 176.519 0.024 0.000 1.215 97 W CA 1.270 58.638 57.345 0.038 0.000 1.278 97 W CB -0.718 28.777 29.460 0.058 0.000 1.154 97 W HN 0.297 nan 8.180 nan 0.000 0.486 98 Y N 1.679 122.039 120.300 0.100 0.000 2.097 98 Y HA -0.167 4.383 4.550 0.000 0.000 0.282 98 Y C -0.706 175.177 175.900 -0.028 0.000 1.152 98 Y CA 1.274 59.377 58.100 0.006 0.000 1.136 98 Y CB -2.062 36.385 38.460 -0.023 0.000 0.975 98 Y HN -0.185 nan 8.280 nan 0.000 0.498 99 P HA -0.171 nan 4.420 nan 0.000 0.216 99 P C 1.458 178.665 177.300 -0.155 0.000 1.153 99 P CA 2.404 65.315 63.100 -0.315 0.000 0.848 99 P CB -0.115 31.466 31.700 -0.199 0.000 0.787 100 E N -0.337 119.822 120.200 -0.069 0.000 2.051 100 E HA -0.142 4.208 4.350 0.000 0.000 0.192 100 E C 1.834 178.516 176.600 0.137 0.000 0.991 100 E CA 1.153 57.599 56.400 0.077 0.000 0.799 100 E CB -0.397 29.365 29.700 0.104 0.000 0.748 100 E HN -0.086 nan 8.360 nan 0.000 0.449 101 V N 1.386 121.250 119.914 -0.084 0.000 2.295 101 V HA -0.236 3.884 4.120 0.000 0.000 0.246 101 V C 2.553 178.500 176.094 -0.245 0.000 1.049 101 V CA 1.730 63.776 62.300 -0.424 0.000 1.024 101 V CB -0.522 30.884 31.823 -0.694 0.000 0.648 101 V HN 0.255 nan 8.190 nan 0.000 0.447 102 R N -0.774 119.605 120.500 -0.202 0.000 2.120 102 R HA -0.134 4.206 4.340 0.000 0.000 0.234 102 R C 2.240 178.477 176.300 -0.106 0.000 1.123 102 R CA 1.335 57.330 56.100 -0.175 0.000 0.975 102 R CB -1.031 29.068 30.300 -0.334 0.000 0.866 102 R HN 0.696 nan 8.270 nan 0.000 0.446 103 H N 0.115 119.093 119.070 -0.153 0.000 2.321 103 H HA -0.119 4.437 4.556 0.000 0.000 0.300 103 H C 1.165 176.383 175.328 -0.185 0.000 1.087 103 H CA 1.901 57.841 56.048 -0.180 0.000 1.319 103 H CB 0.197 29.825 29.762 -0.223 0.000 1.379 103 H HN 0.305 nan 8.280 nan 0.000 0.501 104 H N -1.515 117.616 119.070 0.103 0.000 2.465 104 H HA 0.168 4.724 4.556 0.000 0.000 0.289 104 H C 0.581 175.947 175.328 0.063 0.000 1.022 104 H CA 0.904 57.029 56.048 0.128 0.000 1.340 104 H CB 0.480 30.471 29.762 0.382 0.000 1.437 104 H HN 0.141 nan 8.280 nan 0.000 0.539 105 C N 2.585 121.960 119.300 0.126 0.000 3.328 105 C HA 0.175 4.635 4.460 0.000 0.000 0.230 105 C C -1.391 173.620 174.990 0.035 0.000 1.232 105 C CA -1.339 57.746 59.018 0.112 0.000 1.431 105 C CB 1.264 29.167 27.740 0.270 0.000 1.818 105 C HN 0.376 nan 8.230 nan 0.000 0.484 106 P HA -0.131 nan 4.420 nan 0.000 0.219 106 P C 0.471 177.778 177.300 0.012 0.000 1.146 106 P CA 1.716 64.801 63.100 -0.024 0.000 0.808 106 P CB 0.378 32.048 31.700 -0.051 0.000 0.779 107 N N -1.930 116.789 118.700 0.031 0.000 2.184 107 N HA 0.049 4.789 4.740 0.000 0.000 0.206 107 N C -0.202 175.345 175.510 0.061 0.000 1.151 107 N CA 0.184 53.258 53.050 0.040 0.000 0.878 107 N CB -0.055 38.448 38.487 0.026 0.000 1.014 107 N HN -0.018 nan 8.380 nan 0.000 0.512 108 T N 2.650 117.262 114.554 0.096 0.000 2.851 108 T HA 0.224 4.575 4.350 0.000 0.000 0.298 108 T C -2.436 172.351 174.700 0.146 0.000 0.977 108 T CA -0.959 61.220 62.100 0.131 0.000 1.126 108 T CB 1.038 70.049 68.868 0.238 0.000 0.916 108 T HN -0.044 nan 8.240 nan 0.000 0.529 109 P HA 0.207 nan 4.420 nan 0.000 0.266 109 P C -0.600 176.780 177.300 0.133 0.000 1.195 109 P CA 0.058 63.212 63.100 0.090 0.000 0.768 109 P CB 0.382 32.113 31.700 0.052 0.000 0.838 110 I N 3.302 123.939 120.570 0.112 0.000 2.509 110 I HA 0.425 4.595 4.170 0.000 0.000 0.293 110 I C -0.061 176.103 176.117 0.077 0.000 1.020 110 I CA -0.709 60.666 61.300 0.124 0.000 1.088 110 I CB 1.730 39.799 38.000 0.115 0.000 1.267 110 I HN 0.114 nan 8.210 nan 0.000 0.430 111 I N 6.116 126.727 120.570 0.069 0.000 2.418 111 I HA 0.276 4.447 4.170 0.000 0.000 0.287 111 I C -0.877 175.271 176.117 0.053 0.000 1.008 111 I CA -0.825 60.495 61.300 0.033 0.000 1.104 111 I CB 2.129 40.113 38.000 -0.026 0.000 1.264 111 I HN 0.299 nan 8.210 nan 0.000 0.438 112 L N 8.702 129.987 121.223 0.102 0.000 2.290 112 L HA 0.463 4.804 4.340 0.000 0.000 0.284 112 L C -0.647 176.309 176.870 0.144 0.000 1.078 112 L CA -0.010 54.952 54.840 0.204 0.000 0.815 112 L CB 1.255 43.514 42.059 0.334 0.000 1.162 112 L HN 0.285 nan 8.230 nan 0.000 0.435 113 V N 4.779 124.748 119.914 0.091 0.000 2.444 113 V HA 0.619 4.739 4.120 0.000 0.000 0.294 113 V C 0.545 176.478 176.094 -0.269 0.000 1.022 113 V CA -0.526 61.697 62.300 -0.128 0.000 0.850 113 V CB 1.371 33.082 31.823 -0.187 0.000 0.992 113 V HN 0.898 nan 8.190 nan 0.000 0.426 114 G N 2.768 111.302 108.800 -0.443 0.000 2.329 114 G HA2 0.553 4.513 3.960 0.000 0.000 0.309 114 G HA3 0.553 4.513 3.960 0.000 0.000 0.309 114 G C 0.166 174.763 174.900 -0.504 0.000 1.110 114 G CA -0.061 44.557 45.100 -0.803 0.000 0.923 114 G HN 0.775 nan 8.290 nan 0.000 0.430 115 T N -0.511 113.752 114.554 -0.485 0.000 2.897 115 T HA 0.477 4.827 4.350 0.000 0.000 0.278 115 T C 0.468 175.062 174.700 -0.178 0.000 0.981 115 T CA -0.684 61.263 62.100 -0.255 0.000 0.973 115 T CB 1.121 69.880 68.868 -0.182 0.000 1.092 115 T HN 0.642 nan 8.240 nan 0.000 0.543 116 K N -0.051 120.291 120.400 -0.097 0.000 3.096 116 K HA -0.154 4.166 4.320 0.000 0.000 0.266 116 K C 0.737 177.297 176.600 -0.066 0.000 1.043 116 K CA 0.440 56.690 56.287 -0.061 0.000 0.758 116 K CB -1.658 30.813 32.500 -0.048 0.000 1.260 116 K HN 0.537 nan 8.250 nan 0.000 0.481 117 L N 2.038 123.217 121.223 -0.074 0.000 2.081 117 L HA -0.229 4.111 4.340 0.000 0.000 0.212 117 L C 2.265 179.110 176.870 -0.042 0.000 1.080 117 L CA 2.626 57.432 54.840 -0.058 0.000 0.754 117 L CB -0.336 41.689 42.059 -0.057 0.000 0.893 117 L HN 0.460 nan 8.230 nan 0.000 0.433 118 D N -0.840 119.532 120.400 -0.047 0.000 2.265 118 D HA -0.259 4.381 4.640 0.000 0.000 0.208 118 D C 1.939 178.214 176.300 -0.043 0.000 0.977 118 D CA 1.551 55.522 54.000 -0.048 0.000 0.871 118 D CB -0.408 40.352 40.800 -0.066 0.000 0.925 118 D HN 0.507 nan 8.370 nan 0.000 0.485 119 L N -0.269 120.930 121.223 -0.040 0.000 2.446 119 L HA 0.135 4.475 4.340 0.000 0.000 0.219 119 L C 2.831 179.689 176.870 -0.020 0.000 1.116 119 L CA -0.108 54.714 54.840 -0.031 0.000 0.844 119 L CB -0.279 41.763 42.059 -0.028 0.000 0.970 119 L HN -0.063 nan 8.230 nan 0.000 0.457 120 R N 1.425 121.914 120.500 -0.018 0.000 2.103 120 R HA -0.215 4.125 4.340 0.000 0.000 0.242 120 R C 1.473 177.770 176.300 -0.006 0.000 1.142 120 R CA 2.261 58.356 56.100 -0.008 0.000 0.960 120 R CB -0.086 30.213 30.300 -0.002 0.000 0.858 120 R HN 0.462 nan 8.270 nan 0.000 0.439 121 D N -0.911 119.483 120.400 -0.010 0.000 2.339 121 D HA -0.038 4.602 4.640 0.000 0.000 0.217 121 D C -0.384 175.909 176.300 -0.012 0.000 1.050 121 D CA -0.165 53.829 54.000 -0.010 0.000 0.856 121 D CB -0.345 40.448 40.800 -0.011 0.000 0.922 121 D HN 0.172 nan 8.370 nan 0.000 0.518 122 D N 1.027 121.417 120.400 -0.015 0.000 2.383 122 D HA 0.019 4.659 4.640 0.000 0.000 0.252 122 D C 1.311 177.604 176.300 -0.011 0.000 1.166 122 D CA -0.168 53.822 54.000 -0.017 0.000 0.879 122 D CB 1.237 42.025 40.800 -0.022 0.000 1.164 122 D HN -0.086 nan 8.370 nan 0.000 0.462 123 K N 2.825 123.219 120.400 -0.010 0.000 2.009 123 K HA -0.218 4.102 4.320 0.000 0.000 0.210 123 K C 0.789 177.386 176.600 -0.005 0.000 1.049 123 K CA 1.912 58.195 56.287 -0.007 0.000 0.929 123 K CB 0.034 32.530 32.500 -0.007 0.000 0.714 123 K HN 0.508 nan 8.250 nan 0.000 0.440 124 D N -0.260 120.136 120.400 -0.006 0.000 2.104 124 D HA -0.151 4.489 4.640 0.000 0.000 0.194 124 D C 1.781 178.080 176.300 -0.001 0.000 0.994 124 D CA 1.969 55.967 54.000 -0.004 0.000 0.830 124 D CB -0.398 40.398 40.800 -0.006 0.000 0.959 124 D HN 0.274 nan 8.370 nan 0.000 0.452 125 T N 0.451 115.002 114.554 -0.004 0.000 2.746 125 T HA -0.093 4.257 4.350 0.000 0.000 0.267 125 T C 2.100 176.802 174.700 0.004 0.000 1.039 125 T CA 0.688 62.788 62.100 -0.001 0.000 1.142 125 T CB -0.298 68.567 68.868 -0.005 0.000 0.866 125 T HN 0.158 nan 8.240 nan 0.000 0.444 126 I N 0.910 121.481 120.570 0.002 0.000 2.179 126 I HA -0.174 3.997 4.170 0.000 0.000 0.242 126 I C 2.787 178.907 176.117 0.006 0.000 1.088 126 I CA 1.463 62.766 61.300 0.004 0.000 1.357 126 I CB -0.412 37.589 38.000 0.002 0.000 1.051 126 I HN 0.333 nan 8.210 nan 0.000 0.409 127 E N 1.624 121.827 120.200 0.005 0.000 2.058 127 E HA -0.314 4.036 4.350 0.000 0.000 0.194 127 E C 2.254 178.859 176.600 0.009 0.000 0.997 127 E CA 1.582 57.986 56.400 0.006 0.000 0.801 127 E CB -0.030 29.673 29.700 0.005 0.000 0.746 127 E HN 0.310 nan 8.360 nan 0.000 0.450 128 K N 0.326 120.732 120.400 0.009 0.000 2.063 128 K HA -0.171 4.149 4.320 0.000 0.000 0.208 128 K C 2.271 178.880 176.600 0.016 0.000 1.048 128 K CA 1.358 57.653 56.287 0.012 0.000 0.928 128 K CB -0.106 32.401 32.500 0.012 0.000 0.713 128 K HN 0.201 nan 8.250 nan 0.000 0.442 129 L N 0.722 121.954 121.223 0.015 0.000 2.056 129 L HA -0.150 4.190 4.340 0.000 0.000 0.207 129 L C 2.683 179.564 176.870 0.018 0.000 1.078 129 L CA 1.276 56.127 54.840 0.019 0.000 0.749 129 L CB -0.381 41.689 42.059 0.019 0.000 0.901 129 L HN 0.235 nan 8.230 nan 0.000 0.433 130 K N 0.606 121.014 120.400 0.014 0.000 2.097 130 K HA -0.210 4.110 4.320 0.000 0.000 0.206 130 K C 1.837 178.445 176.600 0.014 0.000 1.049 130 K CA 1.549 57.844 56.287 0.013 0.000 0.933 130 K CB 0.051 32.557 32.500 0.010 0.000 0.717 130 K HN 0.356 nan 8.250 nan 0.000 0.442 131 E N 0.005 120.213 120.200 0.014 0.000 2.204 131 E HA -0.107 4.243 4.350 0.000 0.000 0.194 131 E C 1.299 177.909 176.600 0.017 0.000 0.989 131 E CA 0.612 57.020 56.400 0.015 0.000 0.824 131 E CB 0.210 29.919 29.700 0.014 0.000 0.756 131 E HN 0.088 nan 8.360 nan 0.000 0.477 132 K N 0.719 121.131 120.400 0.020 0.000 2.437 132 K HA 0.053 4.373 4.320 0.000 0.000 0.198 132 K C 0.129 176.744 176.600 0.024 0.000 1.024 132 K CA -0.011 56.291 56.287 0.024 0.000 1.148 132 K CB 0.456 32.973 32.500 0.028 0.000 0.860 132 K HN -0.100 nan 8.250 nan 0.000 0.515 133 K N 0.254 120.666 120.400 0.021 0.000 3.129 133 K HA -0.148 4.172 4.320 0.000 0.000 0.273 133 K C -0.678 175.936 176.600 0.024 0.000 1.123 133 K CA 0.447 56.746 56.287 0.020 0.000 0.800 133 K CB -1.500 31.013 32.500 0.021 0.000 1.238 133 K HN 0.155 nan 8.250 nan 0.000 0.492 134 L N -2.091 119.147 121.223 0.025 0.000 2.183 134 L HA 0.750 5.090 4.340 0.000 0.000 0.253 134 L C 0.218 177.101 176.870 0.022 0.000 1.048 134 L CA -0.794 54.063 54.840 0.028 0.000 0.890 134 L CB 2.308 44.389 42.059 0.036 0.000 1.476 134 L HN 0.082 nan 8.230 nan 0.000 0.455 135 T N -0.531 114.037 114.554 0.023 0.000 2.886 135 T HA 0.455 4.805 4.350 0.000 0.000 0.330 135 T C -2.831 171.876 174.700 0.011 0.000 1.488 135 T CA -0.944 61.164 62.100 0.014 0.000 1.054 135 T CB 2.031 70.904 68.868 0.009 0.000 1.348 135 T HN 0.181 nan 8.240 nan 0.000 0.489 136 P HA 0.312 nan 4.420 nan 0.000 0.270 136 P C -0.514 176.768 177.300 -0.030 0.000 1.227 136 P CA -0.567 62.533 63.100 0.001 0.000 0.788 136 P CB 0.313 32.014 31.700 0.003 0.000 0.926 137 I N 1.006 121.546 120.570 -0.051 0.000 2.365 137 I HA 0.157 4.328 4.170 0.000 0.000 0.291 137 I C 1.067 177.127 176.117 -0.094 0.000 1.004 137 I CA -0.088 61.105 61.300 -0.178 0.000 1.311 137 I CB 0.664 38.460 38.000 -0.339 0.000 1.401 137 I HN 0.392 nan 8.210 nan 0.000 0.491 138 T N 2.759 117.251 114.554 -0.103 0.000 2.899 138 T HA 0.181 4.531 4.350 0.000 0.000 0.284 138 T C 1.136 175.861 174.700 0.041 0.000 1.004 138 T CA -0.317 61.784 62.100 0.002 0.000 1.043 138 T CB 1.154 70.031 68.868 0.015 0.000 1.013 138 T HN 0.509 nan 8.240 nan 0.000 0.518 139 Y N 2.845 123.173 120.300 0.047 0.000 2.114 139 Y HA 0.013 4.563 4.550 0.000 0.000 0.282 139 Y C -1.000 174.916 175.900 0.027 0.000 1.165 139 Y CA 1.556 59.737 58.100 0.134 0.000 1.148 139 Y CB -1.563 36.978 38.460 0.136 0.000 0.972 139 Y HN 0.543 nan 8.280 nan 0.000 0.504 140 P HA -0.184 nan 4.420 nan 0.000 0.216 140 P C 1.267 178.516 177.300 -0.085 0.000 1.150 140 P CA 2.200 65.346 63.100 0.077 0.000 0.837 140 P CB -0.082 31.670 31.700 0.086 0.000 0.786 141 Q N -1.028 118.701 119.800 -0.118 0.000 2.046 141 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 141 Q C 2.425 178.298 176.000 -0.212 0.000 0.975 141 Q CA 1.644 57.363 55.803 -0.140 0.000 0.836 141 Q CB -1.069 27.517 28.738 -0.252 0.000 0.896 141 Q HN 0.249 nan 8.270 nan 0.000 0.428 142 G N 1.208 109.732 108.800 -0.460 0.000 2.446 142 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 142 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 142 G C 1.378 175.493 174.900 -1.307 0.000 1.168 142 G CA 0.774 45.343 45.100 -0.885 0.000 0.771 142 G HN 0.231 nan 8.290 nan 0.000 0.551 143 L N 1.352 121.882 121.223 -1.156 0.000 2.042 143 L HA 0.077 4.417 4.340 0.000 0.000 0.210 143 L C 3.105 179.785 176.870 -0.316 0.000 1.076 143 L CA 2.184 56.647 54.840 -0.628 0.000 0.749 143 L CB -0.663 41.224 42.059 -0.287 0.000 0.893 143 L HN 0.255 nan 8.230 nan 0.000 0.432 144 A N -1.243 121.438 122.820 -0.232 0.000 1.930 144 A HA -0.244 4.076 4.320 0.000 0.000 0.217 144 A C 2.292 179.785 177.584 -0.151 0.000 1.175 144 A CA 2.002 53.960 52.037 -0.132 0.000 0.627 144 A CB -0.642 18.313 19.000 -0.074 0.000 0.815 144 A HN 0.514 nan 8.150 nan 0.000 0.443 145 M N 0.352 119.851 119.600 -0.168 0.000 2.117 145 M HA -0.003 4.477 4.480 0.000 0.000 0.262 145 M C 2.128 178.290 176.300 -0.230 0.000 1.065 145 M CA 1.668 56.833 55.300 -0.224 0.000 1.114 145 M CB -0.696 31.741 32.600 -0.273 0.000 1.361 145 M HN 0.363 nan 8.290 nan 0.000 0.408 146 A N -0.150 122.545 122.820 -0.208 0.000 1.908 146 A HA -0.241 4.079 4.320 0.000 0.000 0.218 146 A C 2.283 179.790 177.584 -0.130 0.000 1.181 146 A CA 2.169 54.133 52.037 -0.122 0.000 0.627 146 A CB -0.874 18.108 19.000 -0.030 0.000 0.818 146 A HN 0.629 nan 8.150 nan 0.000 0.445 147 K N -0.336 119.990 120.400 -0.124 0.000 2.057 147 K HA -0.189 4.131 4.320 0.000 0.000 0.206 147 K C 2.055 178.576 176.600 -0.132 0.000 1.050 147 K CA 1.617 57.846 56.287 -0.098 0.000 0.935 147 K CB -0.177 32.279 32.500 -0.074 0.000 0.715 147 K HN 0.620 nan 8.250 nan 0.000 0.439 148 E N 0.784 120.882 120.200 -0.170 0.000 2.110 148 E HA -0.169 4.181 4.350 0.000 0.000 0.193 148 E C 1.790 178.194 176.600 -0.328 0.000 0.988 148 E CA 1.465 57.746 56.400 -0.198 0.000 0.804 148 E CB -0.115 29.466 29.700 -0.198 0.000 0.745 148 E HN 0.600 nan 8.360 nan 0.000 0.458 149 I N -3.795 116.484 120.570 -0.486 0.000 3.793 149 I HA 0.361 4.531 4.170 0.000 0.000 0.315 149 I C 1.088 176.883 176.117 -0.537 0.000 1.275 149 I CA 0.491 61.194 61.300 -0.994 0.000 1.214 149 I CB 0.264 37.597 38.000 -1.112 0.000 1.018 149 I HN 0.140 nan 8.210 nan 0.000 0.439 150 G N 1.937 110.591 108.800 -0.245 0.000 2.198 150 G HA2 -0.213 3.747 3.960 0.000 0.000 0.257 150 G HA3 -0.213 3.747 3.960 0.000 0.000 0.257 150 G C 0.361 175.232 174.900 -0.049 0.000 1.042 150 G CA 0.086 45.130 45.100 -0.093 0.000 0.791 150 G HN 0.945 nan 8.290 nan 0.000 0.502 151 A N -0.576 122.207 122.820 -0.063 0.000 2.445 151 A HA 0.667 4.987 4.320 0.000 0.000 0.242 151 A C 1.817 179.412 177.584 0.017 0.000 1.075 151 A CA 0.545 52.580 52.037 -0.004 0.000 0.777 151 A CB 0.725 19.735 19.000 0.017 0.000 1.013 151 A HN 1.637 nan 8.150 nan 0.000 0.493 152 V N -1.292 118.640 119.914 0.030 0.000 2.871 152 V HA 0.213 4.333 4.120 0.000 0.000 0.256 152 V C 0.619 176.733 176.094 0.034 0.000 1.082 152 V CA 1.681 63.998 62.300 0.028 0.000 1.105 152 V CB -1.043 30.796 31.823 0.027 0.000 0.713 152 V HN 0.713 nan 8.190 nan 0.000 0.473 153 K N -0.965 119.461 120.400 0.043 0.000 2.551 153 K HA 0.544 4.864 4.320 0.000 0.000 0.269 153 K C -1.847 174.811 176.600 0.097 0.000 0.949 153 K CA -0.566 55.753 56.287 0.053 0.000 0.849 153 K CB 2.311 34.818 32.500 0.011 0.000 1.411 153 K HN 0.194 nan 8.250 nan 0.000 0.432 154 Y N 3.590 123.878 120.300 -0.021 0.000 2.341 154 Y HA 0.717 5.267 4.550 0.000 0.000 0.338 154 Y C -1.747 174.131 175.900 -0.038 0.000 0.965 154 Y CA -0.906 57.169 58.100 -0.041 0.000 1.108 154 Y CB 0.841 39.241 38.460 -0.099 0.000 1.180 154 Y HN 0.445 nan 8.280 nan 0.000 0.458 155 L N 5.866 126.654 121.223 -0.724 0.000 2.455 155 L HA 0.539 4.879 4.340 0.000 0.000 0.264 155 L C -0.993 175.474 176.870 -0.671 0.000 0.968 155 L CA -0.872 53.620 54.840 -0.580 0.000 0.827 155 L CB 2.633 44.509 42.059 -0.306 0.000 1.317 155 L HN 0.581 nan 8.230 nan 0.000 0.407 156 E N 1.654 121.574 120.200 -0.467 0.000 2.207 156 E HA 0.706 5.056 4.350 0.000 0.000 0.270 156 E C -1.012 175.468 176.600 -0.201 0.000 0.927 156 E CA -0.697 55.508 56.400 -0.325 0.000 0.799 156 E CB 2.645 32.244 29.700 -0.168 0.000 1.172 156 E HN 0.713 nan 8.360 nan 0.000 0.404 157 C N -0.546 118.648 119.300 -0.178 0.000 3.295 157 C HA 0.789 5.249 4.460 0.000 0.000 0.341 157 C C -0.912 174.026 174.990 -0.087 0.000 1.418 157 C CA -0.886 58.061 59.018 -0.119 0.000 1.240 157 C CB 1.330 28.990 27.740 -0.134 0.000 1.562 157 C HN 0.630 nan 8.230 nan 0.000 0.457 158 S N -0.253 115.421 115.700 -0.043 0.000 2.647 158 S HA 0.676 5.146 4.470 0.000 0.000 0.300 158 S C 0.566 175.190 174.600 0.040 0.000 1.129 158 S CA 0.317 58.508 58.200 -0.016 0.000 1.029 158 S CB 1.496 64.678 63.200 -0.031 0.000 1.007 158 S HN 2.057 nan 8.310 nan 0.000 0.484 159 A N 5.079 127.963 122.820 0.106 0.000 1.970 159 A HA 0.142 4.462 4.320 0.000 0.000 0.216 159 A C 1.873 179.623 177.584 0.277 0.000 1.170 159 A CA 0.636 52.803 52.037 0.216 0.000 0.645 159 A CB -0.561 18.602 19.000 0.273 0.000 0.816 159 A HN 0.829 nan 8.150 nan 0.000 0.447 160 L N 0.075 121.357 121.223 0.099 0.000 1.994 160 L HA -0.151 4.189 4.340 0.000 0.000 0.208 160 L C 2.788 179.581 176.870 -0.129 0.000 1.071 160 L CA 2.325 56.996 54.840 -0.282 0.000 0.745 160 L CB -0.390 41.383 42.059 -0.477 0.000 0.892 160 L HN 0.624 nan 8.230 nan 0.000 0.431 161 T N -4.585 109.927 114.554 -0.070 0.000 3.057 161 T HA 0.012 4.362 4.350 0.000 0.000 0.254 161 T C 1.050 175.752 174.700 0.004 0.000 1.094 161 T CA 0.295 62.370 62.100 -0.042 0.000 1.088 161 T CB 0.324 69.165 68.868 -0.046 0.000 0.934 161 T HN 0.519 nan 8.240 nan 0.000 0.497 162 Q N -0.507 119.314 119.800 0.034 0.000 2.342 162 Q HA -0.185 4.155 4.340 0.000 0.000 0.196 162 Q C 0.331 176.355 176.000 0.041 0.000 0.629 162 Q CA 0.616 56.458 55.803 0.065 0.000 1.365 162 Q CB -1.417 27.367 28.738 0.077 0.000 1.406 162 Q HN 0.664 nan 8.270 nan 0.000 0.840 163 R N 0.502 121.009 120.500 0.011 0.000 2.404 163 R HA 0.209 4.549 4.340 0.000 0.000 0.315 163 R C 1.282 177.572 176.300 -0.016 0.000 1.032 163 R CA 1.523 57.621 56.100 -0.003 0.000 0.992 163 R CB -0.083 30.207 30.300 -0.016 0.000 0.959 163 R HN 0.398 nan 8.270 nan 0.000 0.428 164 G N 3.591 112.382 108.800 -0.016 0.000 2.205 164 G HA2 -0.327 3.633 3.960 0.000 0.000 0.261 164 G HA3 -0.327 3.633 3.960 0.000 0.000 0.261 164 G C 0.487 175.352 174.900 -0.060 0.000 0.980 164 G CA 0.296 45.369 45.100 -0.045 0.000 0.632 164 G HN 0.582 nan 8.290 nan 0.000 0.533 165 L N 0.904 122.123 121.223 -0.006 0.000 1.994 165 L HA 0.168 4.508 4.340 0.000 0.000 0.208 165 L C 2.721 179.618 176.870 0.045 0.000 1.071 165 L CA 3.122 57.979 54.840 0.027 0.000 0.745 165 L CB -0.590 41.555 42.059 0.143 0.000 0.892 165 L HN 0.396 nan 8.230 nan 0.000 0.431 166 K N -1.459 119.026 120.400 0.142 0.000 2.147 166 K HA -0.125 4.195 4.320 0.000 0.000 0.205 166 K C 1.855 178.488 176.600 0.055 0.000 1.049 166 K CA 1.705 58.115 56.287 0.205 0.000 0.936 166 K CB -0.454 32.196 32.500 0.250 0.000 0.722 166 K HN 0.398 nan 8.250 nan 0.000 0.446 167 T N 1.342 115.889 114.554 -0.012 0.000 2.720 167 T HA -0.124 4.226 4.350 0.000 0.000 0.268 167 T C 2.050 176.660 174.700 -0.150 0.000 1.037 167 T CA 1.216 63.283 62.100 -0.055 0.000 1.144 167 T CB -0.265 68.569 68.868 -0.058 0.000 0.864 167 T HN -0.043 nan 8.240 nan 0.000 0.444 168 V N 0.851 120.591 119.914 -0.290 0.000 2.282 168 V HA -0.181 3.939 4.120 0.000 0.000 0.249 168 V C 2.106 177.843 176.094 -0.595 0.000 1.057 168 V CA 1.799 63.795 62.300 -0.507 0.000 1.032 168 V CB -0.746 30.608 31.823 -0.781 0.000 0.645 168 V HN 0.440 nan 8.190 nan 0.000 0.447 169 F N -0.099 119.682 119.950 -0.282 0.000 2.367 169 F HA -0.028 4.500 4.527 0.000 0.000 0.298 169 F C 2.253 177.988 175.800 -0.108 0.000 1.094 169 F CA 0.961 58.796 58.000 -0.274 0.000 1.409 169 F CB -0.580 38.037 39.000 -0.639 0.000 1.064 169 F HN 0.187 nan 8.300 nan 0.000 0.528 170 D N 0.253 120.683 120.400 0.051 0.000 2.117 170 D HA -0.123 4.517 4.640 0.000 0.000 0.198 170 D C 2.089 178.399 176.300 0.017 0.000 0.982 170 D CA 1.057 55.093 54.000 0.059 0.000 0.828 170 D CB -0.158 40.672 40.800 0.051 0.000 0.967 170 D HN 0.230 nan 8.370 nan 0.000 0.464 171 E N 0.871 121.052 120.200 -0.032 0.000 2.107 171 E HA -0.056 4.294 4.350 0.000 0.000 0.191 171 E C 2.118 178.700 176.600 -0.030 0.000 0.982 171 E CA 0.546 56.925 56.400 -0.035 0.000 0.809 171 E CB -0.261 29.401 29.700 -0.064 0.000 0.756 171 E HN 0.177 nan 8.360 nan 0.000 0.459 172 A N 1.290 124.079 122.820 -0.052 0.000 1.908 172 A HA -0.172 4.148 4.320 0.000 0.000 0.218 172 A C 2.336 179.929 177.584 0.015 0.000 1.181 172 A CA 1.244 53.265 52.037 -0.026 0.000 0.627 172 A CB -0.666 18.319 19.000 -0.025 0.000 0.818 172 A HN 0.182 nan 8.150 nan 0.000 0.445 173 I N -1.258 119.337 120.570 0.040 0.000 2.202 173 I HA -0.223 3.947 4.170 0.000 0.000 0.242 173 I C 2.715 178.850 176.117 0.030 0.000 1.091 173 I CA 1.246 62.575 61.300 0.049 0.000 1.368 173 I CB -0.294 37.750 38.000 0.072 0.000 1.058 173 I HN 0.264 nan 8.210 nan 0.000 0.410 174 R N 0.589 121.104 120.500 0.025 0.000 2.189 174 R HA -0.058 4.282 4.340 0.000 0.000 0.223 174 R C 2.254 178.563 176.300 0.014 0.000 1.092 174 R CA 1.060 57.172 56.100 0.019 0.000 0.989 174 R CB -0.255 30.055 30.300 0.017 0.000 0.876 174 R HN 0.343 nan 8.270 nan 0.000 0.457 175 A N 0.208 123.035 122.820 0.011 0.000 2.121 175 A HA -0.044 4.276 4.320 0.000 0.000 0.218 175 A C 1.954 179.545 177.584 0.011 0.000 1.154 175 A CA 0.982 53.025 52.037 0.011 0.000 0.679 175 A CB 0.164 19.170 19.000 0.010 0.000 0.795 175 A HN 0.114 nan 8.150 nan 0.000 0.458 176 V N -1.817 118.103 119.914 0.010 0.000 3.048 176 V HA 0.364 4.484 4.120 0.000 0.000 0.241 176 V C 0.682 176.782 176.094 0.010 0.000 1.129 176 V CA 0.854 63.158 62.300 0.006 0.000 1.128 176 V CB -0.367 31.456 31.823 -0.000 0.000 0.849 176 V HN 0.501 nan 8.190 nan 0.000 0.475 177 L N 0.000 121.232 121.223 0.015 0.000 2.949 177 L HA 0.000 4.340 4.340 0.000 0.000 0.249 177 L CA 0.000 54.850 54.840 0.017 0.000 0.813 177 L CB 0.000 42.067 42.059 0.014 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502