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 3bji_1_C 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 Q N -1.547 118.269 119.800 0.027 0.000 2.461 2 Q HA 0.477 4.817 4.340 -0.000 0.000 0.298 2 Q C 1.052 177.075 176.000 0.040 0.000 1.399 2 Q CA 1.534 57.356 55.803 0.031 0.000 0.778 2 Q CB -3.082 25.674 28.738 0.031 0.000 1.130 2 Q HN 2.974 nan 8.270 nan 0.000 0.407 3 A N 0.330 123.175 122.820 0.042 0.000 2.583 3 A HA 0.457 4.777 4.320 -0.000 0.000 0.249 3 A C 0.534 178.154 177.584 0.059 0.000 1.035 3 A CA 1.041 53.111 52.037 0.056 0.000 0.777 3 A CB 0.057 19.092 19.000 0.058 0.000 0.942 3 A HN 1.343 nan 8.150 nan 0.000 0.516 4 I N 3.281 123.898 120.570 0.077 0.000 2.382 4 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 4 I C 0.358 176.536 176.117 0.103 0.000 1.002 4 I CA -0.352 60.991 61.300 0.072 0.000 1.135 4 I CB 1.546 39.591 38.000 0.074 0.000 1.288 4 I HN 0.684 nan 8.210 nan 0.000 0.448 5 K N 6.016 126.452 120.400 0.060 0.000 2.227 5 K HA 0.465 4.785 4.320 -0.000 0.000 0.280 5 K C -1.216 175.381 176.600 -0.005 0.000 1.041 5 K CA -0.324 56.005 56.287 0.070 0.000 0.905 5 K CB 1.488 33.948 32.500 -0.066 0.000 1.068 5 K HN 0.714 nan 8.250 nan 0.000 0.470 6 C N 4.873 124.238 119.300 0.109 0.000 2.397 6 C HA 0.591 5.051 4.460 -0.000 0.000 0.325 6 C C -1.128 173.933 174.990 0.118 0.000 1.201 6 C CA -0.521 58.518 59.018 0.035 0.000 1.377 6 C CB 0.472 28.286 27.740 0.124 0.000 2.038 6 C HN 0.563 nan 8.230 nan 0.000 0.457 7 V N 6.423 126.303 119.914 -0.056 0.000 2.513 7 V HA 0.572 4.692 4.120 -0.000 0.000 0.299 7 V C -0.159 176.028 176.094 0.155 0.000 1.035 7 V CA -0.451 61.913 62.300 0.107 0.000 0.889 7 V CB 1.805 33.657 31.823 0.048 0.000 0.988 7 V HN 0.746 nan 8.190 nan 0.000 0.440 8 V N 5.543 125.563 119.914 0.177 0.000 2.398 8 V HA 0.690 4.810 4.120 -0.000 0.000 0.286 8 V C -0.054 176.064 176.094 0.041 0.000 1.026 8 V CA -0.380 61.968 62.300 0.080 0.000 0.868 8 V CB 1.595 33.434 31.823 0.027 0.000 0.982 8 V HN 0.786 nan 8.190 nan 0.000 0.443 9 V N 1.852 121.724 119.914 -0.070 0.000 3.141 9 V HA 1.163 5.283 4.120 -0.000 0.000 0.312 9 V C -0.059 175.677 176.094 -0.597 0.000 1.157 9 V CA -0.001 62.107 62.300 -0.319 0.000 1.041 9 V CB 1.663 33.326 31.823 -0.268 0.000 1.071 9 V HN 1.670 nan 8.190 nan 0.000 0.441 10 G N 0.852 108.890 108.800 -1.270 0.000 2.351 10 G HA2 0.252 4.212 3.960 -0.000 0.000 0.353 10 G HA3 0.252 4.212 3.960 -0.000 0.000 0.353 10 G C -1.487 173.063 174.900 -0.584 0.000 1.358 10 G CA -0.359 44.073 45.100 -1.114 0.000 0.995 10 G HN 1.019 nan 8.290 nan 0.000 0.611 11 D N -0.339 120.071 120.400 0.017 0.000 2.352 11 D HA 0.473 5.112 4.640 -0.000 0.000 0.238 11 D C 1.302 177.658 176.300 0.094 0.000 1.286 11 D CA 1.098 55.241 54.000 0.238 0.000 0.923 11 D CB 0.290 41.264 40.800 0.290 0.000 1.146 11 D HN 0.774 nan 8.370 nan 0.000 0.471 12 G N -1.716 107.154 108.800 0.116 0.000 2.539 12 G HA2 0.430 4.390 3.960 -0.000 0.000 0.258 12 G HA3 0.430 4.390 3.960 -0.000 0.000 0.258 12 G C 0.398 175.336 174.900 0.063 0.000 1.202 12 G CA 0.128 45.273 45.100 0.074 0.000 0.851 12 G HN 0.853 nan 8.290 nan 0.000 0.556 13 A N -0.181 122.663 122.820 0.040 0.000 2.952 13 A HA -0.160 4.160 4.320 -0.000 0.000 0.252 13 A C 1.374 178.973 177.584 0.025 0.000 1.323 13 A CA 1.095 53.151 52.037 0.032 0.000 0.957 13 A CB -1.735 17.291 19.000 0.044 0.000 1.130 13 A HN 1.353 nan 8.150 nan 0.000 0.799 14 V N -1.353 118.570 119.914 0.015 0.000 3.661 14 V HA 0.478 4.598 4.120 -0.000 0.000 0.271 14 V C 1.907 177.978 176.094 -0.040 0.000 1.315 14 V CA 1.590 63.890 62.300 -0.000 0.000 1.072 14 V CB 0.445 32.277 31.823 0.016 0.000 0.830 14 V HN 2.324 nan 8.190 nan 0.000 0.443 15 G N 0.620 109.396 108.800 -0.040 0.000 2.131 15 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.201 15 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.201 15 G C 0.731 175.589 174.900 -0.071 0.000 1.000 15 G CA 0.493 45.560 45.100 -0.055 0.000 0.680 15 G HN 0.436 nan 8.290 nan 0.000 0.514 16 K N -0.318 120.040 120.400 -0.071 0.000 2.057 16 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 16 K C 2.594 179.127 176.600 -0.113 0.000 1.049 16 K CA 1.919 58.153 56.287 -0.088 0.000 0.931 16 K CB -0.237 32.219 32.500 -0.072 0.000 0.714 16 K HN 0.391 nan 8.250 nan 0.000 0.440 17 T N 0.603 115.108 114.554 -0.082 0.000 2.770 17 T HA -0.174 4.176 4.350 -0.000 0.000 0.263 17 T C 2.089 176.723 174.700 -0.111 0.000 1.039 17 T CA 1.199 63.245 62.100 -0.091 0.000 1.142 17 T CB -0.564 68.302 68.868 -0.004 0.000 0.868 17 T HN 0.393 nan 8.240 nan 0.000 0.435 18 C N 1.220 120.474 119.300 -0.077 0.000 2.413 18 C HA 0.032 4.491 4.460 -0.000 0.000 0.276 18 C C 2.557 177.510 174.990 -0.062 0.000 1.248 18 C CA 0.430 59.409 59.018 -0.065 0.000 1.742 18 C CB -1.568 26.137 27.740 -0.058 0.000 2.017 18 C HN 0.584 nan 8.230 nan 0.000 0.481 19 L N 0.191 121.372 121.223 -0.071 0.000 1.971 19 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 19 L C 2.585 179.439 176.870 -0.026 0.000 1.072 19 L CA 2.128 56.947 54.840 -0.036 0.000 0.758 19 L CB -0.429 41.595 42.059 -0.059 0.000 0.889 19 L HN 0.396 nan 8.230 nan 0.000 0.433 20 L N -0.687 120.423 121.223 -0.189 0.000 2.046 20 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 20 L C 2.343 179.024 176.870 -0.315 0.000 1.077 20 L CA 1.465 56.031 54.840 -0.456 0.000 0.747 20 L CB -0.341 40.940 42.059 -1.296 0.000 0.896 20 L HN 0.269 nan 8.230 nan 0.000 0.432 21 I N -1.408 119.066 120.570 -0.161 0.000 2.193 21 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 21 I C 2.612 178.744 176.117 0.025 0.000 1.084 21 I CA 0.971 62.304 61.300 0.056 0.000 1.365 21 I CB -0.230 37.823 38.000 0.088 0.000 1.064 21 I HN 0.118 nan 8.210 nan 0.000 0.410 22 S N 0.047 115.753 115.700 0.010 0.000 2.372 22 S HA -0.299 4.171 4.470 -0.000 0.000 0.227 22 S C 1.985 176.604 174.600 0.032 0.000 1.044 22 S CA 1.959 60.172 58.200 0.023 0.000 1.050 22 S CB -0.526 62.693 63.200 0.032 0.000 0.901 22 S HN 0.472 nan 8.310 nan 0.000 0.447 23 Y N 2.361 122.597 120.300 -0.107 0.000 2.200 23 Y HA -0.136 4.414 4.550 -0.000 0.000 0.290 23 Y C 2.691 178.452 175.900 -0.232 0.000 1.137 23 Y CA 1.821 59.817 58.100 -0.173 0.000 1.163 23 Y CB -0.751 37.535 38.460 -0.290 0.000 0.988 23 Y HN 0.386 nan 8.280 nan 0.000 0.518 24 T N -4.807 109.538 114.554 -0.347 0.000 3.065 24 T HA 0.041 4.391 4.350 -0.000 0.000 0.252 24 T C 1.389 175.988 174.700 -0.168 0.000 1.099 24 T CA 1.043 62.890 62.100 -0.421 0.000 1.063 24 T CB -0.341 68.311 68.868 -0.359 0.000 0.948 24 T HN 0.226 nan 8.240 nan 0.000 0.506 25 T N 2.075 116.573 114.554 -0.093 0.000 3.069 25 T HA 0.195 4.545 4.350 -0.000 0.000 0.252 25 T C 0.272 174.936 174.700 -0.059 0.000 1.053 25 T CA -0.140 61.935 62.100 -0.041 0.000 0.964 25 T CB -0.347 68.524 68.868 0.005 0.000 1.005 25 T HN 0.467 nan 8.240 nan 0.000 0.532 26 N N 1.112 119.749 118.700 -0.105 0.000 2.708 26 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 26 N C -0.427 175.062 175.510 -0.035 0.000 1.097 26 N CA 0.870 53.870 53.050 -0.084 0.000 0.710 26 N CB -1.183 37.253 38.487 -0.085 0.000 1.032 26 N HN 0.652 nan 8.380 nan 0.000 0.551 27 A N -2.150 120.659 122.820 -0.019 0.000 2.590 27 A HA 0.761 5.081 4.320 -0.000 0.000 0.294 27 A C -1.283 176.302 177.584 0.003 0.000 1.046 27 A CA -0.178 51.856 52.037 -0.004 0.000 0.684 27 A CB 0.362 19.360 19.000 -0.003 0.000 1.279 27 A HN 0.973 nan 8.150 nan 0.000 0.415 28 F N 1.080 121.033 119.950 0.005 0.000 2.706 28 F HA 0.615 5.142 4.527 -0.000 0.000 0.365 28 F C -2.229 173.574 175.800 0.005 0.000 1.469 28 F CA -0.288 57.714 58.000 0.003 0.000 1.110 28 F CB 0.232 39.231 39.000 -0.001 0.000 1.893 28 F HN 0.510 nan 8.300 nan 0.000 0.573 29 P HA 0.260 nan 4.420 nan 0.000 0.275 29 P C 0.917 178.232 177.300 0.025 0.000 1.310 29 P CA 0.492 63.600 63.100 0.015 0.000 0.904 29 P CB 0.578 32.288 31.700 0.017 0.000 1.381 30 G N 1.121 109.940 108.800 0.032 0.000 2.255 30 G HA2 0.227 4.187 3.960 -0.000 0.000 0.267 30 G HA3 0.227 4.187 3.960 -0.000 0.000 0.267 30 G C 1.035 175.960 174.900 0.041 0.000 1.177 30 G CA 0.295 45.428 45.100 0.055 0.000 1.027 30 G HN 0.307 nan 8.290 nan 0.000 0.437 31 E N 2.201 122.438 120.200 0.061 0.000 2.516 31 E HA -0.008 4.342 4.350 -0.000 0.000 0.199 31 E C 0.273 176.941 176.600 0.112 0.000 1.069 31 E CA 0.135 56.572 56.400 0.061 0.000 0.876 31 E CB -0.126 29.609 29.700 0.058 0.000 0.843 31 E HN 0.661 nan 8.360 nan 0.000 0.530 32 Y N -0.436 119.872 120.300 0.014 0.000 2.402 32 Y HA 0.496 5.046 4.550 -0.000 0.000 0.332 32 Y C 0.023 175.935 175.900 0.020 0.000 0.960 32 Y CA -1.694 56.416 58.100 0.017 0.000 1.228 32 Y CB 0.768 39.237 38.460 0.016 0.000 1.120 32 Y HN 0.234 nan 8.280 nan 0.000 0.491 33 I N 6.848 127.014 120.570 -0.673 0.000 2.331 33 I HA 0.604 4.774 4.170 -0.000 0.000 0.292 33 I C -2.475 173.145 176.117 -0.828 0.000 0.998 33 I CA -2.557 58.427 61.300 -0.527 0.000 1.267 33 I CB 0.214 38.055 38.000 -0.264 0.000 1.386 33 I HN 0.536 nan 8.210 nan 0.000 0.476 34 P HA 0.342 nan 4.420 nan 0.000 0.271 34 P C 0.932 178.180 177.300 -0.086 0.000 1.216 34 P CA -0.063 62.924 63.100 -0.189 0.000 0.771 34 P CB 0.793 32.518 31.700 0.041 0.000 0.864 35 T N 0.609 115.160 114.554 -0.005 0.000 2.857 35 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 35 T C 0.793 175.539 174.700 0.077 0.000 1.048 35 T CA 0.948 63.069 62.100 0.036 0.000 1.139 35 T CB 0.023 68.933 68.868 0.070 0.000 0.874 35 T HN 0.149 nan 8.240 nan 0.000 0.455 36 V N 2.313 122.285 119.914 0.096 0.000 2.370 36 V HA 0.454 4.574 4.120 -0.000 0.000 0.279 36 V C -0.882 175.308 176.094 0.159 0.000 1.029 36 V CA -0.948 61.418 62.300 0.111 0.000 0.870 36 V CB 0.915 32.781 31.823 0.072 0.000 0.984 36 V HN 0.365 nan 8.190 nan 0.000 0.451 37 F N 4.884 124.844 119.950 0.017 0.000 2.382 37 F HA 0.494 5.021 4.527 -0.000 0.000 0.361 37 F C 0.365 176.164 175.800 -0.002 0.000 1.109 37 F CA -0.777 57.231 58.000 0.013 0.000 1.031 37 F CB 0.647 39.659 39.000 0.020 0.000 1.234 37 F HN 0.513 nan 8.300 nan 0.000 0.445 38 D N 4.292 124.432 120.400 -0.433 0.000 2.378 38 D HA -0.043 4.597 4.640 -0.000 0.000 0.238 38 D C -0.230 175.635 176.300 -0.726 0.000 1.180 38 D CA 0.243 53.981 54.000 -0.436 0.000 0.895 38 D CB 0.612 41.216 40.800 -0.327 0.000 1.192 38 D HN 0.620 nan 8.370 nan 0.000 0.438 39 N N 0.744 119.140 118.700 -0.507 0.000 2.434 39 N HA -0.054 4.686 4.740 -0.000 0.000 0.268 39 N C -0.629 174.615 175.510 -0.444 0.000 1.256 39 N CA 0.167 52.882 53.050 -0.558 0.000 0.914 39 N CB 0.324 38.330 38.487 -0.802 0.000 1.088 39 N HN 0.364 nan 8.380 nan 0.000 0.478 40 Y N 2.531 122.576 120.300 -0.425 0.000 2.308 40 Y HA 0.266 4.816 4.550 -0.000 0.000 0.329 40 Y C -0.175 175.661 175.900 -0.107 0.000 1.111 40 Y CA -0.482 57.476 58.100 -0.237 0.000 1.179 40 Y CB 0.929 39.374 38.460 -0.026 0.000 1.201 40 Y HN 0.388 nan 8.280 nan 0.000 0.483 41 S N 5.248 120.618 115.700 -0.550 0.000 2.750 41 S HA 0.885 5.355 4.470 -0.000 0.000 0.276 41 S C -1.440 172.851 174.600 -0.515 0.000 1.165 41 S CA -0.092 57.925 58.200 -0.306 0.000 1.047 41 S CB 0.571 63.697 63.200 -0.124 0.000 1.056 41 S HN 1.140 nan 8.310 nan 0.000 0.481 42 A N 3.227 125.853 122.820 -0.324 0.000 2.564 42 A HA 0.830 5.150 4.320 -0.000 0.000 0.288 42 A C -1.097 176.514 177.584 0.044 0.000 1.164 42 A CA -1.003 50.934 52.037 -0.166 0.000 0.712 42 A CB 1.025 19.926 19.000 -0.165 0.000 1.303 42 A HN 0.693 nan 8.150 nan 0.000 0.418 43 N N -0.137 118.582 118.700 0.031 0.000 2.472 43 N HA 0.548 5.288 4.740 -0.000 0.000 0.277 43 N C -0.922 174.627 175.510 0.066 0.000 1.081 43 N CA 0.105 53.184 53.050 0.049 0.000 0.973 43 N CB 1.460 39.960 38.487 0.022 0.000 1.105 43 N HN 0.386 nan 8.380 nan 0.000 0.470 44 V N 2.730 122.690 119.914 0.078 0.000 3.001 44 V HA 0.488 4.608 4.120 -0.000 0.000 0.314 44 V C -0.184 175.948 176.094 0.064 0.000 1.099 44 V CA -0.795 61.550 62.300 0.076 0.000 0.989 44 V CB 2.350 34.242 31.823 0.116 0.000 1.040 44 V HN 0.508 nan 8.190 nan 0.000 0.434 45 M N 2.981 122.616 119.600 0.057 0.000 2.227 45 M HA 0.626 5.106 4.480 -0.000 0.000 0.335 45 M C -1.172 175.164 176.300 0.060 0.000 1.053 45 M CA -0.448 54.882 55.300 0.050 0.000 0.973 45 M CB 1.554 34.175 32.600 0.036 0.000 1.623 45 M HN 0.384 nan 8.290 nan 0.000 0.434 46 V N 2.293 122.241 119.914 0.057 0.000 2.789 46 V HA 0.343 4.462 4.120 -0.000 0.000 0.311 46 V C -0.279 175.840 176.094 0.043 0.000 1.073 46 V CA -0.797 61.537 62.300 0.057 0.000 0.921 46 V CB 2.072 33.935 31.823 0.066 0.000 1.009 46 V HN 0.905 nan 8.190 nan 0.000 0.426 47 D N 3.257 123.679 120.400 0.038 0.000 2.733 47 D HA -0.215 4.425 4.640 -0.000 0.000 0.232 47 D C 1.404 177.719 176.300 0.026 0.000 1.161 47 D CA 2.028 56.045 54.000 0.029 0.000 0.653 47 D CB -1.129 39.688 40.800 0.028 0.000 1.052 47 D HN 1.499 nan 8.370 nan 0.000 0.424 48 G N -1.400 107.416 108.800 0.027 0.000 2.609 48 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.235 48 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.235 48 G C 0.712 175.627 174.900 0.025 0.000 1.177 48 G CA 1.427 46.541 45.100 0.023 0.000 0.707 48 G HN 1.111 nan 8.290 nan 0.000 0.513 49 K N 2.834 123.251 120.400 0.028 0.000 2.382 49 K HA 0.621 4.941 4.320 -0.000 0.000 0.275 49 K C -1.790 174.830 176.600 0.034 0.000 1.009 49 K CA -0.493 55.811 56.287 0.029 0.000 0.970 49 K CB -0.108 32.409 32.500 0.029 0.000 0.934 49 K HN 0.540 nan 8.250 nan 0.000 0.479 50 P HA 0.481 nan 4.420 nan 0.000 0.290 50 P C -0.852 176.473 177.300 0.041 0.000 1.276 50 P CA -0.494 62.627 63.100 0.035 0.000 0.808 50 P CB 1.266 32.982 31.700 0.027 0.000 0.966 51 V N 0.425 120.370 119.914 0.052 0.000 2.760 51 V HA 0.555 4.675 4.120 -0.000 0.000 0.309 51 V C -0.739 175.397 176.094 0.069 0.000 1.077 51 V CA -0.933 61.403 62.300 0.060 0.000 0.910 51 V CB 2.081 33.948 31.823 0.072 0.000 1.008 51 V HN 0.415 nan 8.190 nan 0.000 0.424 52 N N 3.317 122.055 118.700 0.064 0.000 2.408 52 N HA 0.418 5.158 4.740 -0.000 0.000 0.257 52 N C -1.169 174.402 175.510 0.102 0.000 1.064 52 N CA -0.189 52.903 53.050 0.070 0.000 0.952 52 N CB 1.467 39.983 38.487 0.049 0.000 1.093 52 N HN 0.815 nan 8.380 nan 0.000 0.490 53 L N 3.272 124.579 121.223 0.141 0.000 2.294 53 L HA 0.559 4.898 4.340 -0.000 0.000 0.283 53 L C 0.090 177.106 176.870 0.243 0.000 1.015 53 L CA -0.599 54.356 54.840 0.193 0.000 0.831 53 L CB 1.190 43.382 42.059 0.222 0.000 1.217 53 L HN 0.462 nan 8.230 nan 0.000 0.420 54 G N 6.278 115.226 108.800 0.247 0.000 2.319 54 G HA2 0.562 4.522 3.960 -0.000 0.000 0.308 54 G HA3 0.562 4.522 3.960 -0.000 0.000 0.308 54 G C -1.084 174.072 174.900 0.427 0.000 1.117 54 G CA -0.451 44.834 45.100 0.308 0.000 0.903 54 G HN 0.564 nan 8.290 nan 0.000 0.436 55 L N 2.161 123.625 121.223 0.401 0.000 2.325 55 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 55 L C -1.101 176.022 176.870 0.421 0.000 1.004 55 L CA -0.812 54.303 54.840 0.457 0.000 0.823 55 L CB 1.945 44.262 42.059 0.430 0.000 1.236 55 L HN 0.492 nan 8.230 nan 0.000 0.415 56 W N 2.386 123.848 121.300 0.269 0.000 2.411 56 W HA 0.334 4.994 4.660 -0.000 0.000 0.317 56 W C 0.026 176.684 176.519 0.232 0.000 1.030 56 W CA -0.433 57.064 57.345 0.254 0.000 1.239 56 W CB 1.344 30.903 29.460 0.164 0.000 1.304 56 W HN 0.302 nan 8.180 nan 0.000 0.437 57 D N 0.819 121.489 120.400 0.451 0.000 2.312 57 D HA 0.341 4.981 4.640 -0.000 0.000 0.248 57 D C 0.782 177.261 176.300 0.297 0.000 1.086 57 D CA -0.004 54.175 54.000 0.298 0.000 0.948 57 D CB 1.484 42.469 40.800 0.308 0.000 1.162 57 D HN 0.377 nan 8.370 nan 0.000 0.446 58 T N -0.739 113.940 114.554 0.208 0.000 3.337 58 T HA 0.550 4.900 4.350 -0.000 0.000 0.299 58 T C 0.390 175.177 174.700 0.144 0.000 0.998 58 T CA -0.383 61.835 62.100 0.197 0.000 0.948 58 T CB -0.063 68.923 68.868 0.197 0.000 1.170 58 T HN 0.419 nan 8.240 nan 0.000 0.508 59 A N 0.481 123.378 122.820 0.129 0.000 2.498 59 A HA 0.580 4.900 4.320 -0.000 0.000 0.239 59 A C 1.740 179.404 177.584 0.133 0.000 1.068 59 A CA 0.513 52.614 52.037 0.107 0.000 0.766 59 A CB -0.916 18.139 19.000 0.091 0.000 1.003 59 A HN 1.663 nan 8.150 nan 0.000 0.497 60 G N 0.751 109.636 108.800 0.141 0.000 2.205 60 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.261 60 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.261 60 G C 0.657 175.715 174.900 0.263 0.000 0.980 60 G CA 0.855 46.062 45.100 0.178 0.000 0.632 60 G HN 1.568 nan 8.290 nan 0.000 0.533 61 Q N 0.241 120.189 119.800 0.248 0.000 2.198 61 Q HA 0.297 4.637 4.340 -0.000 0.000 0.209 61 Q C 1.452 177.635 176.000 0.305 0.000 0.848 61 Q CA 0.552 56.550 55.803 0.324 0.000 0.974 61 Q CB 0.140 29.013 28.738 0.226 0.000 1.115 61 Q HN 0.526 nan 8.270 nan 0.000 0.494 62 E N 0.219 120.555 120.200 0.226 0.000 2.474 62 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 62 E C 0.115 176.744 176.600 0.048 0.000 1.041 62 E CA 0.198 56.761 56.400 0.272 0.000 0.874 62 E CB 0.192 30.128 29.700 0.395 0.000 0.914 62 E HN 0.282 nan 8.360 nan 0.000 0.498 63 D N 0.231 120.443 120.400 -0.313 0.000 2.340 63 D HA 0.014 4.654 4.640 -0.000 0.000 0.220 63 D C -0.582 175.268 176.300 -0.750 0.000 1.039 63 D CA 0.355 53.972 54.000 -0.638 0.000 0.866 63 D CB 0.003 40.216 40.800 -0.979 0.000 0.913 63 D HN 0.212 nan 8.370 nan 0.000 0.523 64 Y N 1.225 121.566 120.300 0.068 0.000 2.805 64 Y HA 0.144 4.694 4.550 -0.000 0.000 0.339 64 Y C 1.177 177.097 175.900 0.032 0.000 1.012 64 Y CA -1.452 56.673 58.100 0.042 0.000 1.262 64 Y CB 0.487 38.972 38.460 0.042 0.000 1.100 64 Y HN -0.157 nan 8.280 nan 0.000 0.559 65 D N 0.456 120.913 120.400 0.095 0.000 2.264 65 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 65 D C 1.385 177.718 176.300 0.055 0.000 0.966 65 D CA 0.932 54.962 54.000 0.051 0.000 0.864 65 D CB 0.387 41.190 40.800 0.004 0.000 0.933 65 D HN 0.317 nan 8.370 nan 0.000 0.499 66 R N -0.037 120.506 120.500 0.072 0.000 2.210 66 R HA 0.222 4.562 4.340 -0.000 0.000 0.203 66 R C 2.487 178.801 176.300 0.022 0.000 1.010 66 R CA 0.031 56.157 56.100 0.044 0.000 1.008 66 R CB -0.122 30.205 30.300 0.045 0.000 0.923 66 R HN 0.329 nan 8.270 nan 0.000 0.469 67 L N -0.356 120.900 121.223 0.055 0.000 2.102 67 L HA 0.030 4.370 4.340 -0.000 0.000 0.202 67 L C 2.437 179.290 176.870 -0.029 0.000 1.076 67 L CA 0.672 55.529 54.840 0.028 0.000 0.761 67 L CB -0.382 41.716 42.059 0.064 0.000 0.921 67 L HN -0.016 nan 8.230 nan 0.000 0.444 68 R N 0.423 120.920 120.500 -0.006 0.000 2.196 68 R HA -0.233 4.107 4.340 -0.000 0.000 0.244 68 R C -0.689 175.308 176.300 -0.504 0.000 1.121 68 R CA 2.595 58.626 56.100 -0.115 0.000 0.930 68 R CB -1.682 28.618 30.300 0.001 0.000 0.890 68 R HN 0.286 nan 8.270 nan 0.000 0.435 69 P HA -0.065 nan 4.420 nan 0.000 0.234 69 P C 0.617 177.533 177.300 -0.641 0.000 1.167 69 P CA 0.915 63.371 63.100 -1.073 0.000 0.763 69 P CB -0.010 31.207 31.700 -0.806 0.000 0.835 70 L N -0.924 120.089 121.223 -0.350 0.000 2.081 70 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 70 L C 2.084 178.848 176.870 -0.177 0.000 1.080 70 L CA 1.559 56.291 54.840 -0.181 0.000 0.754 70 L CB -1.093 40.919 42.059 -0.079 0.000 0.893 70 L HN 0.004 nan 8.230 nan 0.000 0.433 71 S N -1.547 114.019 115.700 -0.223 0.000 2.515 71 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 71 S C 1.548 176.106 174.600 -0.070 0.000 0.987 71 S CA 0.542 58.659 58.200 -0.138 0.000 0.936 71 S CB -0.183 63.049 63.200 0.053 0.000 0.766 71 S HN 0.353 nan 8.310 nan 0.000 0.528 72 Y N 1.075 121.334 120.300 -0.068 0.000 2.448 72 Y HA 0.247 4.797 4.550 -0.000 0.000 0.289 72 Y C -1.899 173.990 175.900 -0.018 0.000 1.114 72 Y CA -2.069 56.059 58.100 0.047 0.000 1.235 72 Y CB -2.114 36.426 38.460 0.134 0.000 1.045 72 Y HN 0.155 nan 8.280 nan 0.000 0.554 73 P HA 0.015 nan 4.420 nan 0.000 0.269 73 P C -0.084 177.184 177.300 -0.054 0.000 1.209 73 P CA 0.576 63.695 63.100 0.032 0.000 0.776 73 P CB 0.327 32.031 31.700 0.007 0.000 0.876 74 Q N -2.193 117.589 119.800 -0.029 0.000 2.468 74 Q HA -0.182 4.158 4.340 -0.000 0.000 0.256 74 Q C -0.396 175.530 176.000 -0.124 0.000 0.984 74 Q CA 0.864 56.631 55.803 -0.059 0.000 1.110 74 Q CB -2.645 26.058 28.738 -0.057 0.000 1.527 74 Q HN 0.501 nan 8.270 nan 0.000 0.535 75 T N 0.725 115.178 114.554 -0.169 0.000 2.901 75 T HA 0.052 4.402 4.350 -0.000 0.000 0.301 75 T C 0.945 175.504 174.700 -0.235 0.000 1.012 75 T CA -0.170 61.735 62.100 -0.327 0.000 1.135 75 T CB 0.685 69.145 68.868 -0.680 0.000 0.936 75 T HN 0.112 nan 8.240 nan 0.000 0.539 76 D N 1.125 121.400 120.400 -0.208 0.000 2.301 76 D HA 0.151 4.791 4.640 -0.000 0.000 0.206 76 D C 0.438 176.659 176.300 -0.130 0.000 0.979 76 D CA 0.564 54.496 54.000 -0.114 0.000 0.874 76 D CB 0.712 41.480 40.800 -0.053 0.000 0.968 76 D HN 0.284 nan 8.370 nan 0.000 0.510 77 V N 0.441 120.211 119.914 -0.239 0.000 3.000 77 V HA 0.350 4.470 4.120 -0.000 0.000 0.300 77 V C -1.956 173.947 176.094 -0.318 0.000 1.251 77 V CA -0.783 61.415 62.300 -0.170 0.000 0.972 77 V CB 1.993 33.781 31.823 -0.057 0.000 1.065 77 V HN -0.199 nan 8.190 nan 0.000 0.431 78 F N 5.694 125.629 119.950 -0.025 0.000 2.450 78 F HA 0.712 5.239 4.527 -0.000 0.000 0.332 78 F C -0.151 175.618 175.800 -0.052 0.000 1.093 78 F CA -0.696 57.279 58.000 -0.042 0.000 1.003 78 F CB 1.890 40.852 39.000 -0.063 0.000 1.151 78 F HN 0.270 nan 8.300 nan 0.000 0.474 79 L N 4.876 126.168 121.223 0.116 0.000 2.297 79 L HA 0.395 4.734 4.340 -0.000 0.000 0.277 79 L C -0.327 176.557 176.870 0.023 0.000 1.040 79 L CA 0.039 54.883 54.840 0.006 0.000 0.867 79 L CB 0.390 42.382 42.059 -0.113 0.000 1.244 79 L HN 0.425 nan 8.230 nan 0.000 0.433 80 I N 2.518 123.113 120.570 0.042 0.000 2.352 80 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 80 I C -0.300 175.841 176.117 0.040 0.000 1.036 80 I CA -0.153 61.152 61.300 0.009 0.000 1.336 80 I CB 0.766 38.804 38.000 0.063 0.000 1.407 80 I HN 0.546 nan 8.210 nan 0.000 0.497 81 C N 6.649 125.933 119.300 -0.027 0.000 2.529 81 C HA 0.804 5.264 4.460 -0.000 0.000 0.329 81 C C -0.237 174.851 174.990 0.164 0.000 1.194 81 C CA -0.630 58.401 59.018 0.021 0.000 1.779 81 C CB 1.146 28.833 27.740 -0.089 0.000 2.322 81 C HN 0.719 nan 8.230 nan 0.000 0.500 82 F N -0.415 119.564 119.950 0.048 0.000 2.686 82 F HA 0.717 5.244 4.527 -0.000 0.000 0.311 82 F C -0.608 175.248 175.800 0.095 0.000 1.128 82 F CA -0.772 57.291 58.000 0.105 0.000 0.946 82 F CB 1.090 40.216 39.000 0.210 0.000 1.336 82 F HN 0.451 nan 8.300 nan 0.000 0.457 83 S N 2.405 118.158 115.700 0.089 0.000 2.429 83 S HA 0.421 4.891 4.470 -0.000 0.000 0.302 83 S C 0.699 175.342 174.600 0.073 0.000 1.115 83 S CA -0.762 57.417 58.200 -0.035 0.000 1.095 83 S CB 0.542 63.766 63.200 0.040 0.000 0.987 83 S HN 0.825 nan 8.310 nan 0.000 0.474 84 L N 4.435 125.610 121.223 -0.079 0.000 2.450 84 L HA -0.037 4.303 4.340 -0.000 0.000 0.225 84 L C 1.320 178.228 176.870 0.065 0.000 1.145 84 L CA 0.649 55.520 54.840 0.051 0.000 0.801 84 L CB -0.386 41.667 42.059 -0.011 0.000 0.924 84 L HN 0.570 nan 8.230 nan 0.000 0.447 85 V N -1.875 118.071 119.914 0.052 0.000 3.376 85 V HA 0.093 4.212 4.120 -0.000 0.000 0.313 85 V C 0.621 176.753 176.094 0.064 0.000 1.393 85 V CA 0.281 62.606 62.300 0.042 0.000 1.125 85 V CB 0.531 32.366 31.823 0.022 0.000 1.037 85 V HN 0.336 nan 8.190 nan 0.000 0.440 86 S N 0.555 116.321 115.700 0.111 0.000 2.496 86 S HA 0.412 4.882 4.470 -0.000 0.000 0.221 86 S C -2.170 172.539 174.600 0.182 0.000 1.260 86 S CA -0.928 57.348 58.200 0.127 0.000 1.181 86 S CB 1.764 65.042 63.200 0.129 0.000 1.136 86 S HN 0.106 nan 8.310 nan 0.000 0.467 87 P HA 0.033 nan 4.420 nan 0.000 0.220 87 P C 1.622 179.032 177.300 0.182 0.000 1.148 87 P CA 1.172 64.367 63.100 0.159 0.000 0.803 87 P CB 0.085 31.834 31.700 0.083 0.000 0.782 88 A N 0.752 123.650 122.820 0.131 0.000 1.884 88 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 88 A C 2.473 180.145 177.584 0.148 0.000 1.197 88 A CA 3.013 55.117 52.037 0.111 0.000 0.637 88 A CB -1.794 17.260 19.000 0.089 0.000 0.827 88 A HN 0.371 nan 8.150 nan 0.000 0.450 89 S N -1.531 114.292 115.700 0.205 0.000 2.399 89 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 89 S C 1.834 176.600 174.600 0.276 0.000 1.022 89 S CA 1.522 59.883 58.200 0.269 0.000 0.983 89 S CB -0.692 62.692 63.200 0.307 0.000 0.803 89 S HN 0.531 nan 8.310 nan 0.000 0.480 90 F N 3.143 123.122 119.950 0.048 0.000 2.075 90 F HA -0.003 4.523 4.527 -0.000 0.000 0.297 90 F C 2.501 178.196 175.800 -0.174 0.000 1.113 90 F CA 1.972 59.822 58.000 -0.249 0.000 1.218 90 F CB -0.781 38.040 39.000 -0.299 0.000 0.984 90 F HN 0.309 nan 8.300 nan 0.000 0.472 91 E N 0.561 120.723 120.200 -0.064 0.000 2.118 91 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 91 E C 1.859 178.377 176.600 -0.136 0.000 0.992 91 E CA 1.704 58.019 56.400 -0.143 0.000 0.804 91 E CB -0.674 29.009 29.700 -0.027 0.000 0.741 91 E HN 0.317 nan 8.360 nan 0.000 0.458 92 N N -0.218 118.458 118.700 -0.040 0.000 2.309 92 N HA -0.101 4.639 4.740 -0.000 0.000 0.182 92 N C 1.686 177.197 175.510 0.001 0.000 1.018 92 N CA 1.101 54.130 53.050 -0.036 0.000 0.876 92 N CB -0.073 38.461 38.487 0.080 0.000 0.972 92 N HN 0.112 nan 8.380 nan 0.000 0.434 93 V N 1.133 121.092 119.914 0.074 0.000 2.255 93 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 93 V C 2.546 178.635 176.094 -0.008 0.000 1.051 93 V CA 1.770 64.138 62.300 0.113 0.000 1.018 93 V CB -0.392 31.362 31.823 -0.114 0.000 0.641 93 V HN 0.309 nan 8.190 nan 0.000 0.445 94 R N -0.133 120.266 120.500 -0.167 0.000 2.075 94 R HA -0.034 4.306 4.340 -0.000 0.000 0.226 94 R C 2.249 178.511 176.300 -0.063 0.000 1.114 94 R CA 1.363 57.393 56.100 -0.116 0.000 0.972 94 R CB -0.381 29.785 30.300 -0.223 0.000 0.869 94 R HN 0.469 nan 8.270 nan 0.000 0.437 95 A N 0.492 123.239 122.820 -0.121 0.000 1.968 95 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 95 A C 1.935 179.402 177.584 -0.193 0.000 1.169 95 A CA 1.458 53.413 52.037 -0.136 0.000 0.638 95 A CB -0.102 18.814 19.000 -0.140 0.000 0.812 95 A HN 0.364 nan 8.150 nan 0.000 0.446 96 K N -2.657 117.574 120.400 -0.282 0.000 2.509 96 K HA 0.071 4.391 4.320 -0.000 0.000 0.205 96 K C 1.685 178.034 176.600 -0.418 0.000 1.336 96 K CA 0.103 56.104 56.287 -0.475 0.000 0.912 96 K CB -0.180 31.824 32.500 -0.828 0.000 1.568 96 K HN 0.447 nan 8.250 nan 0.000 0.475 97 W N 0.379 121.665 121.300 -0.023 0.000 2.418 97 W HA -0.121 4.539 4.660 -0.000 0.000 0.292 97 W C 2.107 178.587 176.519 -0.066 0.000 1.213 97 W CA 0.631 57.955 57.345 -0.036 0.000 1.283 97 W CB -0.288 29.164 29.460 -0.012 0.000 1.119 97 W HN 0.252 nan 8.180 nan 0.000 0.542 98 Y N 1.859 122.189 120.300 0.049 0.000 2.133 98 Y HA -0.051 4.499 4.550 -0.000 0.000 0.287 98 Y C -0.814 175.045 175.900 -0.069 0.000 1.134 98 Y CA 0.833 58.909 58.100 -0.040 0.000 1.133 98 Y CB -1.926 36.498 38.460 -0.061 0.000 0.987 98 Y HN -0.223 nan 8.280 nan 0.000 0.502 99 P HA -0.184 nan 4.420 nan 0.000 0.215 99 P C 1.395 178.531 177.300 -0.274 0.000 1.157 99 P CA 2.448 65.263 63.100 -0.476 0.000 0.868 99 P CB -0.108 31.421 31.700 -0.285 0.000 0.788 100 E N -0.263 119.847 120.200 -0.151 0.000 2.031 100 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 100 E C 1.858 178.493 176.600 0.059 0.000 0.994 100 E CA 1.367 57.778 56.400 0.018 0.000 0.800 100 E CB -0.602 29.154 29.700 0.094 0.000 0.752 100 E HN -0.124 nan 8.360 nan 0.000 0.447 101 V N 1.083 120.885 119.914 -0.188 0.000 2.332 101 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 101 V C 2.620 178.525 176.094 -0.315 0.000 1.055 101 V CA 2.150 64.119 62.300 -0.552 0.000 1.038 101 V CB -0.641 30.628 31.823 -0.923 0.000 0.651 101 V HN 0.244 nan 8.190 nan 0.000 0.450 102 R N -0.433 119.911 120.500 -0.260 0.000 2.092 102 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 102 R C 2.362 178.596 176.300 -0.111 0.000 1.119 102 R CA 1.664 57.651 56.100 -0.189 0.000 0.970 102 R CB -0.897 29.195 30.300 -0.346 0.000 0.864 102 R HN 0.694 nan 8.270 nan 0.000 0.440 103 H N -0.958 117.992 119.070 -0.201 0.000 2.428 103 H HA -0.073 4.483 4.556 -0.000 0.000 0.296 103 H C 1.089 176.307 175.328 -0.184 0.000 1.062 103 H CA 1.585 57.511 56.048 -0.204 0.000 1.350 103 H CB 0.171 29.771 29.762 -0.268 0.000 1.403 103 H HN 0.383 nan 8.280 nan 0.000 0.533 104 H N -0.987 118.131 119.070 0.080 0.000 2.448 104 H HA 0.083 4.639 4.556 -0.000 0.000 0.292 104 H C 0.446 175.808 175.328 0.057 0.000 1.035 104 H CA 0.780 56.893 56.048 0.107 0.000 1.349 104 H CB 0.360 30.283 29.762 0.268 0.000 1.425 104 H HN 0.222 nan 8.280 nan 0.000 0.539 105 C N 2.020 121.400 119.300 0.133 0.000 3.164 105 C HA 0.220 4.680 4.460 -0.000 0.000 0.250 105 C C -1.487 173.539 174.990 0.061 0.000 1.151 105 C CA -1.230 57.864 59.018 0.128 0.000 1.449 105 C CB 1.344 29.251 27.740 0.277 0.000 1.825 105 C HN 0.207 nan 8.230 nan 0.000 0.478 106 P HA -0.075 nan 4.420 nan 0.000 0.220 106 P C 1.029 178.344 177.300 0.025 0.000 1.148 106 P CA 1.479 64.573 63.100 -0.010 0.000 0.803 106 P CB 0.174 31.847 31.700 -0.045 0.000 0.782 107 N N -1.965 116.759 118.700 0.040 0.000 2.236 107 N HA 0.042 4.782 4.740 -0.000 0.000 0.196 107 N C 0.002 175.553 175.510 0.069 0.000 1.114 107 N CA 0.440 53.517 53.050 0.045 0.000 0.859 107 N CB -0.112 38.394 38.487 0.031 0.000 0.982 107 N HN 0.084 nan 8.380 nan 0.000 0.493 108 T N 4.014 118.634 114.554 0.111 0.000 2.794 108 T HA 0.220 4.570 4.350 -0.000 0.000 0.296 108 T C -2.299 172.499 174.700 0.162 0.000 0.949 108 T CA -1.021 61.169 62.100 0.149 0.000 1.101 108 T CB 1.552 70.586 68.868 0.278 0.000 0.905 108 T HN 0.083 nan 8.240 nan 0.000 0.516 109 P HA 0.276 nan 4.420 nan 0.000 0.269 109 P C -0.696 176.693 177.300 0.147 0.000 1.209 109 P CA -0.173 62.987 63.100 0.100 0.000 0.776 109 P CB 0.619 32.352 31.700 0.056 0.000 0.876 110 I N 2.898 123.543 120.570 0.126 0.000 2.406 110 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 110 I C 0.204 176.366 176.117 0.074 0.000 0.999 110 I CA -0.952 60.428 61.300 0.134 0.000 1.124 110 I CB 1.512 39.580 38.000 0.113 0.000 1.289 110 I HN 0.143 nan 8.210 nan 0.000 0.441 111 I N 6.561 127.167 120.570 0.059 0.000 2.385 111 I HA 0.276 4.446 4.170 -0.000 0.000 0.294 111 I C -0.518 175.631 176.117 0.053 0.000 0.988 111 I CA -0.407 60.910 61.300 0.027 0.000 1.265 111 I CB 1.567 39.543 38.000 -0.039 0.000 1.388 111 I HN 0.337 nan 8.210 nan 0.000 0.480 112 L N 8.162 129.449 121.223 0.107 0.000 2.282 112 L HA 0.632 4.972 4.340 -0.000 0.000 0.288 112 L C -0.936 176.064 176.870 0.217 0.000 1.033 112 L CA -0.184 54.782 54.840 0.210 0.000 0.807 112 L CB 1.248 43.474 42.059 0.277 0.000 1.209 112 L HN 0.323 nan 8.230 nan 0.000 0.423 113 V N 4.894 124.890 119.914 0.136 0.000 2.407 113 V HA 0.609 4.729 4.120 -0.000 0.000 0.291 113 V C 0.550 176.505 176.094 -0.231 0.000 1.018 113 V CA -0.488 61.763 62.300 -0.082 0.000 0.842 113 V CB 1.368 33.088 31.823 -0.172 0.000 0.996 113 V HN 0.907 nan 8.190 nan 0.000 0.426 114 G N 2.932 111.520 108.800 -0.354 0.000 2.327 114 G HA2 0.550 4.510 3.960 -0.000 0.000 0.302 114 G HA3 0.550 4.510 3.960 -0.000 0.000 0.302 114 G C 0.169 174.792 174.900 -0.462 0.000 1.113 114 G CA 0.056 44.711 45.100 -0.742 0.000 0.921 114 G HN 0.765 nan 8.290 nan 0.000 0.425 115 T N -0.578 113.700 114.554 -0.459 0.000 2.937 115 T HA 0.511 4.861 4.350 -0.000 0.000 0.283 115 T C 0.406 174.999 174.700 -0.178 0.000 1.012 115 T CA -0.708 61.239 62.100 -0.254 0.000 0.997 115 T CB 1.232 69.980 68.868 -0.200 0.000 1.136 115 T HN 0.655 nan 8.240 nan 0.000 0.551 116 K N 0.113 120.444 120.400 -0.115 0.000 3.071 116 K HA -0.151 4.169 4.320 -0.000 0.000 0.265 116 K C 0.741 177.303 176.600 -0.064 0.000 1.060 116 K CA 0.424 56.667 56.287 -0.073 0.000 0.767 116 K CB -1.718 30.750 32.500 -0.054 0.000 1.241 116 K HN 0.494 nan 8.250 nan 0.000 0.486 117 L N 2.273 123.452 121.223 -0.073 0.000 2.089 117 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 117 L C 2.296 179.147 176.870 -0.032 0.000 1.079 117 L CA 2.706 57.516 54.840 -0.051 0.000 0.758 117 L CB -0.406 41.620 42.059 -0.056 0.000 0.891 117 L HN 0.485 nan 8.230 nan 0.000 0.433 118 D N -1.095 119.285 120.400 -0.032 0.000 2.218 118 D HA -0.250 4.390 4.640 -0.000 0.000 0.204 118 D C 2.064 178.354 176.300 -0.016 0.000 0.976 118 D CA 1.459 55.446 54.000 -0.022 0.000 0.853 118 D CB -0.545 40.243 40.800 -0.021 0.000 0.939 118 D HN 0.490 nan 8.370 nan 0.000 0.481 119 L N -0.203 121.010 121.223 -0.017 0.000 2.341 119 L HA 0.122 4.462 4.340 -0.000 0.000 0.214 119 L C 2.764 179.630 176.870 -0.005 0.000 1.115 119 L CA 0.083 54.917 54.840 -0.010 0.000 0.820 119 L CB -0.226 41.828 42.059 -0.009 0.000 0.944 119 L HN -0.040 nan 8.230 nan 0.000 0.452 120 R N -0.055 120.442 120.500 -0.006 0.000 2.237 120 R HA -0.125 4.215 4.340 -0.000 0.000 0.219 120 R C 0.882 177.183 176.300 0.002 0.000 1.080 120 R CA 1.319 57.419 56.100 0.001 0.000 0.995 120 R CB 0.167 30.471 30.300 0.006 0.000 0.875 120 R HN 0.276 nan 8.270 nan 0.000 0.462 121 D N -0.422 119.976 120.400 -0.002 0.000 2.486 121 D HA -0.033 4.607 4.640 -0.000 0.000 0.243 121 D C -0.447 175.851 176.300 -0.003 0.000 1.146 121 D CA -0.119 53.880 54.000 -0.003 0.000 0.821 121 D CB 0.106 40.903 40.800 -0.006 0.000 1.201 121 D HN 0.263 nan 8.370 nan 0.000 0.525 122 D N 1.189 121.587 120.400 -0.004 0.000 2.364 122 D HA -0.024 4.615 4.640 -0.000 0.000 0.236 122 D C 1.033 177.333 176.300 -0.001 0.000 1.221 122 D CA 0.623 54.622 54.000 -0.002 0.000 0.891 122 D CB 1.374 42.173 40.800 -0.002 0.000 1.190 122 D HN 0.044 nan 8.370 nan 0.000 0.449 123 K N 0.866 121.266 120.400 0.000 0.000 2.240 123 K HA 0.082 4.402 4.320 -0.000 0.000 0.202 123 K C 1.970 178.572 176.600 0.002 0.000 1.053 123 K CA 1.358 57.646 56.287 0.001 0.000 0.973 123 K CB -1.387 31.113 32.500 0.001 0.000 0.924 123 K HN 0.692 nan 8.250 nan 0.000 0.477 124 D N 0.546 120.948 120.400 0.003 0.000 2.390 124 D HA 0.017 4.657 4.640 -0.000 0.000 0.235 124 D C 1.750 178.053 176.300 0.005 0.000 1.040 124 D CA 1.581 55.584 54.000 0.004 0.000 0.923 124 D CB -0.555 40.248 40.800 0.004 0.000 0.886 124 D HN 0.502 nan 8.370 nan 0.000 0.532 125 T N -0.698 113.858 114.554 0.004 0.000 3.111 125 T HA 0.114 4.464 4.350 -0.000 0.000 0.236 125 T C 1.958 176.661 174.700 0.006 0.000 0.984 125 T CA 0.198 62.301 62.100 0.005 0.000 1.195 125 T CB -0.026 68.844 68.868 0.004 0.000 0.929 125 T HN 0.238 nan 8.240 nan 0.000 0.431 126 I N 2.790 123.362 120.570 0.004 0.000 2.091 126 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 126 I C 3.001 179.120 176.117 0.004 0.000 1.046 126 I CA 2.214 63.517 61.300 0.004 0.000 1.306 126 I CB -1.166 36.835 38.000 0.002 0.000 1.018 126 I HN 0.464 nan 8.210 nan 0.000 0.404 127 E N 0.445 120.648 120.200 0.004 0.000 2.085 127 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 127 E C 2.430 179.034 176.600 0.006 0.000 0.994 127 E CA 2.441 58.844 56.400 0.005 0.000 0.801 127 E CB -1.154 28.548 29.700 0.004 0.000 0.743 127 E HN 0.619 nan 8.360 nan 0.000 0.453 128 K N 0.206 120.610 120.400 0.007 0.000 2.167 128 K HA 0.337 4.657 4.320 -0.000 0.000 0.203 128 K C 2.306 178.911 176.600 0.010 0.000 1.052 128 K CA 0.962 57.255 56.287 0.008 0.000 0.956 128 K CB -0.677 31.828 32.500 0.009 0.000 0.735 128 K HN 0.409 nan 8.250 nan 0.000 0.451 129 L N 0.461 121.690 121.223 0.010 0.000 2.187 129 L HA -0.139 4.201 4.340 -0.000 0.000 0.213 129 L C 2.490 179.366 176.870 0.010 0.000 1.100 129 L CA 1.773 56.620 54.840 0.011 0.000 0.765 129 L CB 0.132 42.197 42.059 0.011 0.000 0.904 129 L HN 0.566 nan 8.230 nan 0.000 0.437 130 K N -0.982 119.422 120.400 0.008 0.000 2.414 130 K HA 0.133 4.453 4.320 -0.000 0.000 0.204 130 K C 1.324 177.928 176.600 0.007 0.000 1.026 130 K CA 0.749 57.040 56.287 0.007 0.000 1.108 130 K CB 0.459 32.962 32.500 0.005 0.000 0.855 130 K HN 0.131 nan 8.250 nan 0.000 0.517 131 E N 1.482 121.687 120.200 0.008 0.000 2.122 131 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 131 E C 1.992 178.597 176.600 0.009 0.000 0.977 131 E CA 1.378 57.782 56.400 0.008 0.000 0.820 131 E CB -0.565 29.141 29.700 0.009 0.000 0.770 131 E HN 0.553 nan 8.360 nan 0.000 0.462 132 K N -0.716 119.690 120.400 0.011 0.000 2.459 132 K HA 0.476 4.796 4.320 -0.000 0.000 0.193 132 K C 1.599 178.206 176.600 0.012 0.000 1.030 132 K CA 1.805 58.100 56.287 0.013 0.000 1.026 132 K CB -0.928 31.581 32.500 0.016 0.000 0.809 132 K HN 1.457 nan 8.250 nan 0.000 0.504 133 K N -1.086 119.320 120.400 0.010 0.000 3.261 133 K HA 0.013 4.333 4.320 -0.000 0.000 0.272 133 K C -0.175 176.431 176.600 0.009 0.000 1.212 133 K CA 1.036 57.328 56.287 0.008 0.000 0.808 133 K CB -2.839 29.666 32.500 0.008 0.000 1.344 133 K HN 0.420 nan 8.250 nan 0.000 0.517 134 L N -0.032 121.197 121.223 0.009 0.000 2.333 134 L HA 0.908 5.248 4.340 -0.000 0.000 0.263 134 L C 0.337 177.210 176.870 0.006 0.000 1.014 134 L CA -0.541 54.306 54.840 0.011 0.000 0.820 134 L CB 2.426 44.495 42.059 0.017 0.000 1.352 134 L HN 0.412 nan 8.230 nan 0.000 0.421 135 T N 2.069 116.624 114.554 0.001 0.000 2.928 135 T HA 0.569 4.919 4.350 -0.000 0.000 0.296 135 T C -2.618 172.072 174.700 -0.017 0.000 1.000 135 T CA -1.028 61.068 62.100 -0.007 0.000 0.989 135 T CB 1.860 70.720 68.868 -0.013 0.000 1.005 135 T HN 0.269 nan 8.240 nan 0.000 0.442 136 P HA 0.277 nan 4.420 nan 0.000 0.272 136 P C -0.297 176.966 177.300 -0.061 0.000 1.230 136 P CA -0.783 62.306 63.100 -0.018 0.000 0.788 136 P CB 0.354 32.053 31.700 -0.002 0.000 0.949 137 I N 0.976 121.490 120.570 -0.094 0.000 2.556 137 I HA 0.088 4.258 4.170 -0.000 0.000 0.284 137 I C 1.328 177.402 176.117 -0.072 0.000 1.114 137 I CA 0.145 61.317 61.300 -0.212 0.000 1.418 137 I CB -0.667 37.141 38.000 -0.320 0.000 1.394 137 I HN 0.419 nan 8.210 nan 0.000 0.552 138 T N 2.786 117.296 114.554 -0.075 0.000 2.936 138 T HA 0.274 4.624 4.350 -0.000 0.000 0.282 138 T C 1.036 175.787 174.700 0.086 0.000 1.003 138 T CA -0.400 61.717 62.100 0.028 0.000 1.005 138 T CB 1.076 69.956 68.868 0.021 0.000 1.097 138 T HN 0.534 nan 8.240 nan 0.000 0.532 139 Y N 2.128 122.469 120.300 0.070 0.000 2.181 139 Y HA 0.069 4.619 4.550 -0.000 0.000 0.288 139 Y C -0.976 174.979 175.900 0.092 0.000 1.146 139 Y CA 1.508 59.707 58.100 0.164 0.000 1.164 139 Y CB -1.371 37.178 38.460 0.148 0.000 0.982 139 Y HN 0.508 nan 8.280 nan 0.000 0.515 140 P HA -0.152 nan 4.420 nan 0.000 0.220 140 P C 0.933 178.163 177.300 -0.116 0.000 1.148 140 P CA 1.852 64.952 63.100 0.000 0.000 0.803 140 P CB -0.080 31.656 31.700 0.061 0.000 0.782 141 Q N -0.817 118.907 119.800 -0.127 0.000 2.083 141 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 141 Q C 2.456 178.331 176.000 -0.207 0.000 0.969 141 Q CA 1.463 57.173 55.803 -0.155 0.000 0.838 141 Q CB -1.004 27.601 28.738 -0.222 0.000 0.900 141 Q HN 0.251 nan 8.270 nan 0.000 0.436 142 G N 1.171 109.744 108.800 -0.378 0.000 2.422 142 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 142 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 142 G C 1.355 175.561 174.900 -1.157 0.000 1.146 142 G CA 0.400 45.076 45.100 -0.707 0.000 0.769 142 G HN 0.158 nan 8.290 nan 0.000 0.547 143 L N 1.230 121.882 121.223 -0.951 0.000 2.109 143 L HA 0.261 4.601 4.340 -0.000 0.000 0.207 143 L C 3.047 179.726 176.870 -0.319 0.000 1.086 143 L CA 1.741 56.223 54.840 -0.596 0.000 0.760 143 L CB -0.964 40.857 42.059 -0.396 0.000 0.910 143 L HN 0.255 nan 8.230 nan 0.000 0.437 144 A N -1.059 121.619 122.820 -0.237 0.000 1.898 144 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 144 A C 2.298 179.786 177.584 -0.160 0.000 1.181 144 A CA 1.933 53.884 52.037 -0.144 0.000 0.620 144 A CB -0.571 18.376 19.000 -0.088 0.000 0.819 144 A HN 0.470 nan 8.150 nan 0.000 0.442 145 M N 0.549 120.046 119.600 -0.172 0.000 2.080 145 M HA -0.076 4.404 4.480 -0.000 0.000 0.260 145 M C 2.149 178.284 176.300 -0.276 0.000 1.068 145 M CA 1.997 57.144 55.300 -0.256 0.000 1.109 145 M CB -0.702 31.688 32.600 -0.350 0.000 1.342 145 M HN 0.366 nan 8.290 nan 0.000 0.405 146 A N -0.096 122.566 122.820 -0.263 0.000 1.903 146 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 146 A C 2.297 179.786 177.584 -0.159 0.000 1.191 146 A CA 2.456 54.386 52.037 -0.178 0.000 0.638 146 A CB -0.960 17.963 19.000 -0.128 0.000 0.823 146 A HN 0.651 nan 8.150 nan 0.000 0.451 147 K N -0.804 119.506 120.400 -0.150 0.000 2.025 147 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 147 K C 2.111 178.620 176.600 -0.151 0.000 1.049 147 K CA 1.436 57.651 56.287 -0.120 0.000 0.933 147 K CB -0.193 32.252 32.500 -0.091 0.000 0.714 147 K HN 0.624 nan 8.250 nan 0.000 0.438 148 E N 0.547 120.641 120.200 -0.177 0.000 2.048 148 E HA -0.225 4.125 4.350 -0.000 0.000 0.202 148 E C 1.621 178.043 176.600 -0.297 0.000 1.021 148 E CA 1.976 58.257 56.400 -0.199 0.000 0.825 148 E CB -0.196 29.378 29.700 -0.209 0.000 0.756 148 E HN 0.526 nan 8.360 nan 0.000 0.454 149 I N -2.944 117.355 120.570 -0.452 0.000 3.749 149 I HA 0.313 4.483 4.170 -0.000 0.000 0.314 149 I C 0.879 176.613 176.117 -0.640 0.000 1.278 149 I CA 0.450 61.202 61.300 -0.913 0.000 1.158 149 I CB -0.159 37.160 38.000 -1.136 0.000 1.018 149 I HN 0.191 nan 8.210 nan 0.000 0.435 150 G N 1.692 110.315 108.800 -0.294 0.000 2.249 150 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.273 150 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.273 150 G C 0.398 175.246 174.900 -0.086 0.000 1.036 150 G CA 0.171 45.192 45.100 -0.132 0.000 0.824 150 G HN 0.997 nan 8.290 nan 0.000 0.504 151 A N -0.920 121.838 122.820 -0.104 0.000 2.425 151 A HA 0.652 4.972 4.320 -0.000 0.000 0.249 151 A C 1.497 179.080 177.584 -0.002 0.000 1.084 151 A CA 0.447 52.461 52.037 -0.037 0.000 0.781 151 A CB 1.049 20.033 19.000 -0.026 0.000 1.019 151 A HN 0.978 nan 8.150 nan 0.000 0.490 152 V N 1.616 121.542 119.914 0.020 0.000 2.871 152 V HA 0.020 4.140 4.120 -0.000 0.000 0.256 152 V C 0.958 177.070 176.094 0.029 0.000 1.082 152 V CA 1.934 64.248 62.300 0.023 0.000 1.105 152 V CB -0.605 31.233 31.823 0.026 0.000 0.713 152 V HN 0.768 nan 8.190 nan 0.000 0.473 153 K N -2.022 118.404 120.400 0.043 0.000 2.625 153 K HA 0.440 4.760 4.320 -0.000 0.000 0.284 153 K C -2.106 174.565 176.600 0.117 0.000 0.984 153 K CA -0.795 55.529 56.287 0.060 0.000 0.865 153 K CB 2.195 34.710 32.500 0.024 0.000 1.468 153 K HN 0.072 nan 8.250 nan 0.000 0.407 154 Y N 1.535 121.828 120.300 -0.012 0.000 2.338 154 Y HA 0.749 5.299 4.550 -0.000 0.000 0.333 154 Y C -1.412 174.496 175.900 0.013 0.000 0.968 154 Y CA -1.063 57.028 58.100 -0.016 0.000 1.123 154 Y CB 0.859 39.276 38.460 -0.071 0.000 1.165 154 Y HN 0.567 nan 8.280 nan 0.000 0.452 155 L N 5.380 126.209 121.223 -0.658 0.000 2.354 155 L HA 0.647 4.987 4.340 -0.000 0.000 0.264 155 L C -0.807 175.669 176.870 -0.657 0.000 1.008 155 L CA -0.946 53.583 54.840 -0.519 0.000 0.819 155 L CB 2.652 44.548 42.059 -0.273 0.000 1.339 155 L HN 0.579 nan 8.230 nan 0.000 0.420 156 E N 0.617 120.578 120.200 -0.399 0.000 2.320 156 E HA 0.763 5.113 4.350 -0.000 0.000 0.264 156 E C -1.226 175.263 176.600 -0.186 0.000 0.923 156 E CA -0.680 55.552 56.400 -0.279 0.000 0.796 156 E CB 2.763 32.387 29.700 -0.126 0.000 1.262 156 E HN 0.756 nan 8.360 nan 0.000 0.428 157 C N -1.221 117.984 119.300 -0.159 0.000 3.167 157 C HA 0.719 5.179 4.460 -0.000 0.000 0.348 157 C C -1.103 173.827 174.990 -0.100 0.000 1.394 157 C CA -0.843 58.104 59.018 -0.118 0.000 1.204 157 C CB 1.034 28.701 27.740 -0.123 0.000 1.467 157 C HN 0.634 nan 8.230 nan 0.000 0.446 158 S N -1.035 114.622 115.700 -0.071 0.000 2.548 158 S HA 0.778 5.248 4.470 -0.000 0.000 0.286 158 S C 0.535 175.113 174.600 -0.038 0.000 1.098 158 S CA 0.307 58.475 58.200 -0.053 0.000 0.930 158 S CB 1.773 64.950 63.200 -0.039 0.000 1.070 158 S HN 2.051 nan 8.310 nan 0.000 0.480 159 A N 2.347 125.148 122.820 -0.032 0.000 2.147 159 A HA 0.405 4.725 4.320 -0.000 0.000 0.211 159 A C 1.305 178.884 177.584 -0.007 0.000 1.160 159 A CA 0.800 52.829 52.037 -0.014 0.000 0.781 159 A CB -0.724 18.264 19.000 -0.020 0.000 0.842 159 A HN 1.355 nan 8.150 nan 0.000 0.475 160 L N 0.634 121.849 121.223 -0.013 0.000 2.511 160 L HA 0.618 4.958 4.340 -0.000 0.000 0.239 160 L C 0.635 177.501 176.870 -0.007 0.000 1.400 160 L CA 1.087 55.922 54.840 -0.009 0.000 1.226 160 L CB -2.048 40.004 42.059 -0.011 0.000 1.475 160 L HN 0.876 nan 8.230 nan 0.000 0.428 161 T N -0.355 114.198 114.554 -0.000 0.000 2.661 161 T HA 0.588 4.938 4.350 -0.000 0.000 0.305 161 T C -0.437 174.271 174.700 0.014 0.000 1.535 161 T CA 0.176 62.277 62.100 0.002 0.000 1.000 161 T CB 0.456 69.321 68.868 -0.007 0.000 1.811 161 T HN 0.698 nan 8.240 nan 0.000 0.471 162 Q N 0.434 120.246 119.800 0.020 0.000 2.644 162 Q HA 0.616 4.956 4.340 -0.000 0.000 0.245 162 Q C 1.064 177.072 176.000 0.013 0.000 1.064 162 Q CA -0.123 55.697 55.803 0.030 0.000 0.860 162 Q CB 0.290 29.070 28.738 0.070 0.000 1.145 162 Q HN 0.926 nan 8.270 nan 0.000 0.515 163 R N 2.038 122.532 120.500 -0.009 0.000 2.165 163 R HA -0.127 4.213 4.340 -0.000 0.000 0.254 163 R C 1.426 177.704 176.300 -0.037 0.000 1.153 163 R CA 2.124 58.207 56.100 -0.029 0.000 0.971 163 R CB -1.220 29.054 30.300 -0.043 0.000 0.878 163 R HN 0.825 nan 8.270 nan 0.000 0.449 164 G N -2.105 106.671 108.800 -0.041 0.000 4.385 164 G HA2 0.340 4.300 3.960 -0.000 0.000 0.283 164 G HA3 0.340 4.300 3.960 -0.000 0.000 0.283 164 G C 0.834 175.725 174.900 -0.016 0.000 1.020 164 G CA 0.109 45.183 45.100 -0.044 0.000 0.790 164 G HN 0.215 nan 8.290 nan 0.000 0.420 165 L N 0.554 121.797 121.223 0.034 0.000 2.129 165 L HA 0.079 4.419 4.340 -0.000 0.000 0.212 165 L C 2.483 179.472 176.870 0.199 0.000 1.087 165 L CA 1.770 56.674 54.840 0.107 0.000 0.757 165 L CB -0.071 42.094 42.059 0.176 0.000 0.896 165 L HN 0.237 nan 8.230 nan 0.000 0.434 166 K N -2.321 118.194 120.400 0.191 0.000 2.323 166 K HA 0.025 4.345 4.320 -0.000 0.000 0.197 166 K C 1.756 178.436 176.600 0.135 0.000 1.043 166 K CA 0.849 57.288 56.287 0.253 0.000 0.997 166 K CB 0.202 32.824 32.500 0.204 0.000 0.807 166 K HN 0.182 nan 8.250 nan 0.000 0.497 167 T N -0.278 114.305 114.554 0.048 0.000 3.035 167 T HA -0.002 4.348 4.350 -0.000 0.000 0.259 167 T C 1.598 176.257 174.700 -0.067 0.000 1.078 167 T CA 0.757 62.857 62.100 -0.000 0.000 1.132 167 T CB 0.082 68.939 68.868 -0.018 0.000 0.900 167 T HN -0.093 nan 8.240 nan 0.000 0.480 168 V N 1.090 120.918 119.914 -0.143 0.000 2.255 168 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 168 V C 1.988 177.835 176.094 -0.412 0.000 1.051 168 V CA 1.857 63.953 62.300 -0.340 0.000 1.018 168 V CB -0.672 30.846 31.823 -0.509 0.000 0.641 168 V HN 0.455 nan 8.190 nan 0.000 0.445 169 F N 0.684 120.490 119.950 -0.240 0.000 2.416 169 F HA 0.058 4.585 4.527 -0.000 0.000 0.296 169 F C 2.468 178.214 175.800 -0.089 0.000 1.099 169 F CA 1.079 58.939 58.000 -0.234 0.000 1.427 169 F CB -1.127 37.584 39.000 -0.482 0.000 1.079 169 F HN 0.288 nan 8.300 nan 0.000 0.536 170 D N 0.015 120.481 120.400 0.109 0.000 2.144 170 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 170 D C 1.965 178.286 176.300 0.036 0.000 0.984 170 D CA 1.503 55.552 54.000 0.082 0.000 0.834 170 D CB -0.447 40.396 40.800 0.071 0.000 0.955 170 D HN 0.240 nan 8.370 nan 0.000 0.465 171 E N -0.100 120.095 120.200 -0.008 0.000 2.106 171 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 171 E C 2.748 179.331 176.600 -0.029 0.000 0.984 171 E CA 1.009 57.393 56.400 -0.026 0.000 0.806 171 E CB -0.337 29.330 29.700 -0.056 0.000 0.750 171 E HN 0.534 nan 8.360 nan 0.000 0.458 172 A N 1.114 123.900 122.820 -0.056 0.000 1.933 172 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 172 A C 2.275 179.867 177.584 0.012 0.000 1.175 172 A CA 1.108 53.122 52.037 -0.039 0.000 0.628 172 A CB -0.579 18.378 19.000 -0.072 0.000 0.814 172 A HN 0.155 nan 8.150 nan 0.000 0.444 173 I N -1.124 119.472 120.570 0.042 0.000 2.202 173 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 173 I C 2.693 178.832 176.117 0.037 0.000 1.091 173 I CA 1.234 62.566 61.300 0.054 0.000 1.368 173 I CB -0.289 37.758 38.000 0.079 0.000 1.058 173 I HN 0.225 nan 8.210 nan 0.000 0.410 174 R N 0.708 121.226 120.500 0.030 0.000 2.105 174 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 174 R C 2.398 178.709 176.300 0.019 0.000 1.135 174 R CA 1.558 57.672 56.100 0.024 0.000 0.967 174 R CB -0.525 29.786 30.300 0.019 0.000 0.861 174 R HN 0.396 nan 8.270 nan 0.000 0.442 175 A N 0.308 123.137 122.820 0.014 0.000 1.972 175 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 175 A C 2.253 179.847 177.584 0.017 0.000 1.169 175 A CA 1.365 53.411 52.037 0.014 0.000 0.635 175 A CB -0.263 18.743 19.000 0.010 0.000 0.810 175 A HN 0.135 nan 8.150 nan 0.000 0.446 176 V N -1.405 118.520 119.914 0.018 0.000 2.407 176 V HA 0.340 4.460 4.120 -0.000 0.000 0.245 176 V C 1.105 177.211 176.094 0.020 0.000 1.041 176 V CA 1.832 64.142 62.300 0.017 0.000 1.040 176 V CB -1.001 30.833 31.823 0.019 0.000 0.671 176 V HN 1.318 nan 8.190 nan 0.000 0.455 177 L N 0.000 121.237 121.223 0.023 0.000 2.949 177 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 177 L CA 0.000 54.854 54.840 0.023 0.000 0.813 177 L CB 0.000 42.072 42.059 0.021 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502