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 1hh4_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVSLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAVLCPP PVKKRKRKC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.107 63.100 0.011 0.000 0.800 1 P CB 0.000 31.709 31.700 0.014 0.000 0.726 2 Q N 0.365 120.179 119.800 0.023 0.000 2.235 2 Q HA 0.662 5.002 4.340 0.000 0.000 0.250 2 Q C -0.893 175.128 176.000 0.036 0.000 0.909 2 Q CA -0.570 55.250 55.803 0.029 0.000 0.910 2 Q CB 1.265 30.022 28.738 0.032 0.000 1.223 2 Q HN 0.570 nan 8.270 nan 0.000 0.432 3 A N 5.511 128.355 122.820 0.039 0.000 2.249 3 A HA 0.514 4.834 4.320 0.000 0.000 0.314 3 A C -0.750 176.874 177.584 0.067 0.000 1.290 3 A CA -0.594 51.474 52.037 0.051 0.000 0.893 3 A CB 0.183 19.213 19.000 0.050 0.000 1.165 3 A HN 0.786 nan 8.150 nan 0.000 0.530 4 I N 2.775 123.394 120.570 0.082 0.000 2.355 4 I HA 0.276 4.446 4.170 0.000 0.000 0.288 4 I C 0.279 176.475 176.117 0.131 0.000 0.999 4 I CA -0.380 60.978 61.300 0.096 0.000 1.163 4 I CB 1.670 39.727 38.000 0.094 0.000 1.316 4 I HN 0.622 nan 8.210 nan 0.000 0.454 5 K N 6.029 126.513 120.400 0.141 0.000 2.227 5 K HA 0.415 4.735 4.320 0.000 0.000 0.280 5 K C -1.238 175.485 176.600 0.204 0.000 1.041 5 K CA -0.335 56.072 56.287 0.200 0.000 0.905 5 K CB 1.305 33.908 32.500 0.172 0.000 1.068 5 K HN 0.688 nan 8.250 nan 0.000 0.470 6 C N 5.908 125.376 119.300 0.279 0.000 2.369 6 C HA 0.586 5.046 4.460 0.000 0.000 0.322 6 C C -0.668 174.510 174.990 0.313 0.000 1.258 6 C CA -0.580 58.591 59.018 0.255 0.000 1.487 6 C CB 0.068 27.959 27.740 0.253 0.000 2.165 6 C HN 0.620 nan 8.230 nan 0.000 0.483 7 V N 4.936 124.991 119.914 0.235 0.000 2.547 7 V HA 0.825 4.945 4.120 0.000 0.000 0.299 7 V C -0.513 175.693 176.094 0.186 0.000 1.040 7 V CA -0.437 62.001 62.300 0.231 0.000 0.913 7 V CB 1.448 33.366 31.823 0.159 0.000 0.992 7 V HN 0.595 nan 8.190 nan 0.000 0.449 8 V N 5.403 125.417 119.914 0.166 0.000 2.350 8 V HA 0.585 4.705 4.120 0.000 0.000 0.285 8 V C 0.137 176.236 176.094 0.009 0.000 1.014 8 V CA -0.246 62.106 62.300 0.088 0.000 0.831 8 V CB 1.261 33.144 31.823 0.101 0.000 1.000 8 V HN 1.014 nan 8.190 nan 0.000 0.433 9 V N 1.972 121.849 119.914 -0.062 0.000 2.994 9 V HA 1.156 5.276 4.120 0.000 0.000 0.318 9 V C 0.256 175.978 176.094 -0.620 0.000 1.085 9 V CA -0.230 61.888 62.300 -0.303 0.000 0.998 9 V CB 1.527 33.288 31.823 -0.103 0.000 1.063 9 V HN 1.273 nan 8.190 nan 0.000 0.447 10 G N 0.503 108.520 108.800 -1.305 0.000 2.350 10 G HA2 0.305 4.265 3.960 0.000 0.000 0.305 10 G HA3 0.305 4.265 3.960 0.000 0.000 0.305 10 G C -1.615 172.892 174.900 -0.656 0.000 1.479 10 G CA -0.783 43.624 45.100 -1.155 0.000 0.949 10 G HN 0.847 nan 8.290 nan 0.000 0.651 11 D N -0.235 120.122 120.400 -0.071 0.000 2.390 11 D HA 0.428 5.068 4.640 0.000 0.000 0.236 11 D C 1.332 177.710 176.300 0.130 0.000 1.189 11 D CA 1.294 55.447 54.000 0.256 0.000 0.887 11 D CB 0.640 41.626 40.800 0.309 0.000 1.198 11 D HN 0.734 nan 8.370 nan 0.000 0.444 12 G N -0.652 108.252 108.800 0.173 0.000 2.491 12 G HA2 0.388 4.348 3.960 0.000 0.000 0.242 12 G HA3 0.388 4.348 3.960 0.000 0.000 0.242 12 G C 0.629 175.591 174.900 0.103 0.000 1.266 12 G CA 0.192 45.367 45.100 0.124 0.000 0.844 12 G HN 0.872 nan 8.290 nan 0.000 0.571 13 A N -0.232 122.636 122.820 0.080 0.000 3.021 13 A HA -0.211 4.109 4.320 0.000 0.000 0.257 13 A C 1.857 179.480 177.584 0.065 0.000 1.277 13 A CA 2.201 54.281 52.037 0.072 0.000 1.012 13 A CB -2.251 16.795 19.000 0.077 0.000 1.147 13 A HN 2.170 nan 8.150 nan 0.000 0.861 14 V N -4.006 115.942 119.914 0.056 0.000 2.649 14 V HA 0.514 4.634 4.120 0.000 0.000 0.248 14 V C 1.940 178.041 176.094 0.012 0.000 1.054 14 V CA 1.698 64.021 62.300 0.038 0.000 1.073 14 V CB -0.064 31.778 31.823 0.032 0.000 0.699 14 V HN 2.484 nan 8.190 nan 0.000 0.463 15 G N -0.030 108.781 108.800 0.020 0.000 2.155 15 G HA2 -0.161 3.799 3.960 0.000 0.000 0.130 15 G HA3 -0.161 3.799 3.960 0.000 0.000 0.130 15 G C 0.510 175.419 174.900 0.014 0.000 1.027 15 G CA 0.193 45.309 45.100 0.026 0.000 0.705 15 G HN 0.450 nan 8.290 nan 0.000 0.496 16 K N -0.059 120.343 120.400 0.004 0.000 2.097 16 K HA -0.040 4.280 4.320 0.000 0.000 0.206 16 K C 2.479 179.089 176.600 0.016 0.000 1.049 16 K CA 1.815 58.106 56.287 0.006 0.000 0.933 16 K CB -0.152 32.343 32.500 -0.008 0.000 0.717 16 K HN 0.349 nan 8.250 nan 0.000 0.442 17 T N 0.640 115.203 114.554 0.016 0.000 2.770 17 T HA -0.116 4.234 4.350 0.000 0.000 0.258 17 T C 2.096 176.738 174.700 -0.096 0.000 1.039 17 T CA 0.930 63.027 62.100 -0.005 0.000 1.143 17 T CB -0.417 68.475 68.868 0.041 0.000 0.866 17 T HN 0.273 nan 8.240 nan 0.000 0.428 18 C N 1.202 120.484 119.300 -0.030 0.000 2.419 18 C HA 0.110 4.570 4.460 0.000 0.000 0.283 18 C C 2.620 177.624 174.990 0.023 0.000 1.373 18 C CA 0.164 59.181 59.018 -0.001 0.000 1.781 18 C CB -1.490 26.343 27.740 0.155 0.000 1.886 18 C HN 0.527 nan 8.230 nan 0.000 0.520 19 L N -0.102 121.128 121.223 0.012 0.000 2.044 19 L HA -0.034 4.306 4.340 0.000 0.000 0.205 19 L C 2.272 179.151 176.870 0.014 0.000 1.075 19 L CA 1.717 56.588 54.840 0.051 0.000 0.747 19 L CB -0.285 41.812 42.059 0.064 0.000 0.903 19 L HN 0.251 nan 8.230 nan 0.000 0.435 20 L N -0.479 120.671 121.223 -0.123 0.000 2.156 20 L HA -0.139 4.201 4.340 0.000 0.000 0.208 20 L C 2.379 178.885 176.870 -0.606 0.000 1.095 20 L CA 0.980 55.634 54.840 -0.311 0.000 0.770 20 L CB -0.336 41.504 42.059 -0.366 0.000 0.914 20 L HN 0.304 nan 8.230 nan 0.000 0.439 21 I N -1.307 118.874 120.570 -0.648 0.000 2.333 21 I HA -0.200 3.970 4.170 0.000 0.000 0.246 21 I C 2.685 178.645 176.117 -0.261 0.000 1.106 21 I CA 0.923 61.872 61.300 -0.585 0.000 1.411 21 I CB -0.201 37.541 38.000 -0.431 0.000 1.082 21 I HN 0.122 nan 8.210 nan 0.000 0.420 22 S N -0.151 115.483 115.700 -0.110 0.000 2.474 22 S HA -0.204 4.266 4.470 0.000 0.000 0.235 22 S C 1.955 176.559 174.600 0.006 0.000 0.997 22 S CA 1.086 59.293 58.200 0.010 0.000 0.949 22 S CB -0.229 63.054 63.200 0.139 0.000 0.766 22 S HN 0.502 nan 8.310 nan 0.000 0.517 23 Y N 2.018 122.210 120.300 -0.181 0.000 2.301 23 Y HA 0.059 4.609 4.550 0.000 0.000 0.295 23 Y C 2.604 178.361 175.900 -0.237 0.000 1.119 23 Y CA 1.831 59.800 58.100 -0.218 0.000 1.162 23 Y CB -0.750 37.475 38.460 -0.391 0.000 1.046 23 Y HN 0.403 nan 8.280 nan 0.000 0.538 24 T N -3.273 111.059 114.554 -0.370 0.000 2.985 24 T HA -0.080 4.270 4.350 0.000 0.000 0.266 24 T C 1.627 176.136 174.700 -0.318 0.000 1.076 24 T CA 1.402 63.256 62.100 -0.410 0.000 1.135 24 T CB -0.884 67.754 68.868 -0.382 0.000 0.890 24 T HN 0.449 nan 8.240 nan 0.000 0.480 25 T N -1.527 112.878 114.554 -0.249 0.000 3.022 25 T HA 0.200 4.550 4.350 0.000 0.000 0.250 25 T C 1.021 175.641 174.700 -0.135 0.000 1.060 25 T CA 0.084 62.080 62.100 -0.174 0.000 1.013 25 T CB -0.379 68.406 68.868 -0.139 0.000 0.982 25 T HN 0.307 nan 8.240 nan 0.000 0.508 26 N N 1.268 119.882 118.700 -0.142 0.000 2.776 26 N HA -0.136 4.604 4.740 0.000 0.000 0.250 26 N C -0.364 175.122 175.510 -0.039 0.000 1.112 26 N CA 0.900 53.895 53.050 -0.090 0.000 0.733 26 N CB -1.491 36.941 38.487 -0.092 0.000 1.097 26 N HN 0.962 nan 8.380 nan 0.000 0.558 27 A N 0.190 122.994 122.820 -0.028 0.000 2.488 27 A HA 0.542 4.862 4.320 0.000 0.000 0.295 27 A C -0.738 176.879 177.584 0.055 0.000 1.045 27 A CA -0.643 51.403 52.037 0.014 0.000 0.703 27 A CB 0.721 19.711 19.000 -0.016 0.000 1.271 27 A HN 0.177 nan 8.150 nan 0.000 0.400 28 F N 5.572 125.492 119.950 -0.049 0.000 2.472 28 F HA 0.524 5.051 4.527 0.000 0.000 0.364 28 F C -1.601 174.174 175.800 -0.043 0.000 1.090 28 F CA -1.776 56.196 58.000 -0.047 0.000 1.188 28 F CB 0.682 39.661 39.000 -0.035 0.000 1.105 28 F HN 0.416 nan 8.300 nan 0.000 0.536 29 P HA 0.267 nan 4.420 nan 0.000 0.279 29 P C -0.135 176.616 177.300 -0.915 0.000 1.239 29 P CA -0.258 62.498 63.100 -0.574 0.000 0.789 29 P CB 1.739 33.208 31.700 -0.384 0.000 0.933 30 G N 2.196 110.710 108.800 -0.477 0.000 2.726 30 G HA2 -0.073 3.887 3.960 0.000 0.000 0.221 30 G HA3 -0.073 3.887 3.960 0.000 0.000 0.221 30 G C 1.203 175.987 174.900 -0.192 0.000 1.327 30 G CA 0.470 45.365 45.100 -0.341 0.000 0.884 30 G HN 0.576 nan 8.290 nan 0.000 0.581 31 E N -0.302 119.830 120.200 -0.113 0.000 2.011 31 E HA 0.065 4.416 4.350 0.000 0.000 0.191 31 E C 1.379 177.938 176.600 -0.068 0.000 0.980 31 E CA 0.562 56.923 56.400 -0.065 0.000 0.814 31 E CB -0.694 28.982 29.700 -0.039 0.000 0.775 31 E HN 0.334 nan 8.360 nan 0.000 0.454 32 Y N 1.296 121.554 120.300 -0.070 0.000 2.587 32 Y HA 0.492 5.042 4.550 0.000 0.000 0.344 32 Y C 0.113 175.971 175.900 -0.071 0.000 1.061 32 Y CA -0.025 58.042 58.100 -0.056 0.000 1.370 32 Y CB -0.563 37.869 38.460 -0.046 0.000 1.163 32 Y HN 0.175 nan 8.280 nan 0.000 0.527 33 I N 6.915 127.456 120.570 -0.048 0.000 2.534 33 I HA 0.373 4.543 4.170 0.000 0.000 0.286 33 I C -2.546 173.571 176.117 0.000 0.000 1.094 33 I CA -2.207 59.069 61.300 -0.040 0.000 1.055 33 I CB 2.365 40.331 38.000 -0.057 0.000 1.225 33 I HN 0.620 nan 8.210 nan 0.000 0.435 34 P HA 0.301 nan 4.420 nan 0.000 0.274 34 P C 0.718 178.046 177.300 0.047 0.000 1.231 34 P CA -0.353 62.767 63.100 0.034 0.000 0.790 34 P CB 0.738 32.463 31.700 0.041 0.000 0.951 35 T N -0.314 114.264 114.554 0.041 0.000 2.652 35 T HA -0.025 4.325 4.350 0.000 0.000 0.267 35 T C 0.809 175.543 174.700 0.058 0.000 1.039 35 T CA 1.041 63.172 62.100 0.051 0.000 1.153 35 T CB -0.174 68.724 68.868 0.050 0.000 0.863 35 T HN 0.202 nan 8.240 nan 0.000 0.428 36 V N 1.929 121.871 119.914 0.047 0.000 2.409 36 V HA 0.435 4.555 4.120 0.000 0.000 0.291 36 V C -0.659 175.487 176.094 0.087 0.000 1.020 36 V CA -1.254 61.083 62.300 0.062 0.000 0.848 36 V CB 1.296 33.128 31.823 0.015 0.000 0.990 36 V HN 0.360 nan 8.190 nan 0.000 0.430 37 F N 4.318 124.253 119.950 -0.026 0.000 2.495 37 F HA 0.273 4.800 4.527 -0.000 0.000 0.365 37 F C 0.815 176.577 175.800 -0.064 0.000 1.090 37 F CA -0.283 57.688 58.000 -0.048 0.000 1.235 37 F CB 0.363 39.336 39.000 -0.045 0.000 1.119 37 F HN 0.536 nan 8.300 nan 0.000 0.562 38 D N 5.257 125.200 120.400 -0.761 0.000 2.472 38 D HA -0.118 4.522 4.640 0.000 0.000 0.237 38 D C 0.214 176.082 176.300 -0.721 0.000 1.141 38 D CA 0.214 53.836 54.000 -0.630 0.000 0.875 38 D CB 0.311 40.788 40.800 -0.539 0.000 1.192 38 D HN 0.703 nan 8.370 nan 0.000 0.450 39 N N 2.540 120.918 118.700 -0.536 0.000 2.357 39 N HA -0.126 4.614 4.740 0.000 0.000 0.257 39 N C -1.304 173.951 175.510 -0.425 0.000 1.250 39 N CA 0.347 52.971 53.050 -0.710 0.000 0.862 39 N CB 0.349 38.083 38.487 -1.255 0.000 1.066 39 N HN 0.391 nan 8.380 nan 0.000 0.468 40 Y N 1.725 121.764 120.300 -0.434 0.000 2.442 40 Y HA 0.240 4.790 4.550 0.000 0.000 0.330 40 Y C -1.206 174.616 175.900 -0.130 0.000 1.100 40 Y CA -0.659 57.308 58.100 -0.222 0.000 1.034 40 Y CB 1.622 40.044 38.460 -0.063 0.000 1.285 40 Y HN 0.480 nan 8.280 nan 0.000 0.440 41 S N 4.214 119.578 115.700 -0.559 0.000 2.462 41 S HA 0.874 5.344 4.470 0.000 0.000 0.294 41 S C -0.620 173.701 174.600 -0.464 0.000 1.144 41 S CA -0.454 57.544 58.200 -0.337 0.000 1.088 41 S CB 1.168 64.223 63.200 -0.242 0.000 1.009 41 S HN 0.770 nan 8.310 nan 0.000 0.484 42 A N 3.410 126.169 122.820 -0.102 0.000 2.350 42 A HA 0.641 4.961 4.320 0.000 0.000 0.324 42 A C -0.366 177.219 177.584 0.002 0.000 1.118 42 A CA -0.918 51.119 52.037 0.000 0.000 0.783 42 A CB 0.632 19.732 19.000 0.167 0.000 1.236 42 A HN 0.705 nan 8.150 nan 0.000 0.457 43 N N 1.034 119.728 118.700 -0.009 0.000 2.408 43 N HA 0.435 5.175 4.740 0.000 0.000 0.257 43 N C -0.412 175.109 175.510 0.019 0.000 1.064 43 N CA 0.178 53.228 53.050 0.001 0.000 0.952 43 N CB 1.447 39.927 38.487 -0.012 0.000 1.093 43 N HN 0.651 nan 8.380 nan 0.000 0.490 44 V N 0.305 120.244 119.914 0.043 0.000 3.001 44 V HA 0.657 4.777 4.120 0.000 0.000 0.314 44 V C -0.179 175.947 176.094 0.052 0.000 1.099 44 V CA -1.071 61.264 62.300 0.059 0.000 0.989 44 V CB 2.394 34.287 31.823 0.117 0.000 1.040 44 V HN 0.367 nan 8.190 nan 0.000 0.434 45 M N 2.439 122.069 119.600 0.050 0.000 2.065 45 M HA 0.575 5.055 4.480 0.000 0.000 0.308 45 M C -1.163 175.167 176.300 0.050 0.000 0.939 45 M CA -0.433 54.892 55.300 0.042 0.000 0.890 45 M CB 0.580 33.197 32.600 0.028 0.000 1.383 45 M HN 0.407 nan 8.290 nan 0.000 0.381 46 V N 3.484 123.432 119.914 0.058 0.000 2.394 46 V HA 0.291 4.411 4.120 0.000 0.000 0.282 46 V C 0.462 176.583 176.094 0.045 0.000 1.031 46 V CA 0.133 62.468 62.300 0.059 0.000 0.881 46 V CB 1.158 33.025 31.823 0.074 0.000 0.982 46 V HN 0.898 nan 8.190 nan 0.000 0.451 47 D N 4.121 124.544 120.400 0.039 0.000 2.907 47 D HA -0.181 4.459 4.640 0.000 0.000 0.226 47 D C 1.100 177.417 176.300 0.027 0.000 1.141 47 D CA 1.339 55.358 54.000 0.032 0.000 0.779 47 D CB -1.077 39.743 40.800 0.032 0.000 1.095 47 D HN 1.418 nan 8.370 nan 0.000 0.430 48 G N -0.216 108.600 108.800 0.027 0.000 2.149 48 G HA2 -0.301 3.659 3.960 0.000 0.000 0.235 48 G HA3 -0.301 3.659 3.960 0.000 0.000 0.235 48 G C 0.037 174.951 174.900 0.022 0.000 1.018 48 G CA 0.640 45.753 45.100 0.022 0.000 0.728 48 G HN 0.400 nan 8.290 nan 0.000 0.508 49 K N 0.057 120.473 120.400 0.026 0.000 2.542 49 K HA 0.402 4.722 4.320 0.000 0.000 0.259 49 K C -2.966 173.652 176.600 0.030 0.000 0.932 49 K CA -1.652 54.650 56.287 0.025 0.000 0.820 49 K CB 3.570 36.086 32.500 0.026 0.000 1.345 49 K HN 0.060 nan 8.250 nan 0.000 0.432 50 P HA 0.324 nan 4.420 nan 0.000 0.277 50 P C -0.751 176.568 177.300 0.032 0.000 1.240 50 P CA -0.464 62.652 63.100 0.026 0.000 0.798 50 P CB 1.205 32.916 31.700 0.017 0.000 0.979 51 V N 2.146 122.083 119.914 0.038 0.000 2.932 51 V HA 0.291 4.411 4.120 0.000 0.000 0.307 51 V C 0.149 176.267 176.094 0.041 0.000 1.147 51 V CA -0.656 61.671 62.300 0.045 0.000 0.951 51 V CB 2.096 33.957 31.823 0.063 0.000 1.031 51 V HN 0.599 nan 8.190 nan 0.000 0.426 52 N N 3.372 122.093 118.700 0.035 0.000 3.083 52 N HA 0.195 4.935 4.740 0.000 0.000 0.260 52 N C -0.697 174.839 175.510 0.042 0.000 1.163 52 N CA -0.509 52.553 53.050 0.019 0.000 1.060 52 N CB 0.703 39.191 38.487 0.002 0.000 1.345 52 N HN 0.557 nan 8.380 nan 0.000 0.515 53 L N 2.630 123.892 121.223 0.065 0.000 2.530 53 L HA 0.242 4.582 4.340 0.000 0.000 0.273 53 L C 0.620 177.545 176.870 0.090 0.000 1.141 53 L CA 0.057 54.961 54.840 0.107 0.000 0.905 53 L CB 0.243 42.394 42.059 0.153 0.000 1.202 53 L HN 0.330 nan 8.230 nan 0.000 0.473 54 G N 6.911 115.786 108.800 0.125 0.000 2.475 54 G HA2 0.469 4.429 3.960 0.000 0.000 0.322 54 G HA3 0.469 4.429 3.960 0.000 0.000 0.322 54 G C -0.589 174.426 174.900 0.192 0.000 1.044 54 G CA -0.598 44.572 45.100 0.117 0.000 1.047 54 G HN 0.588 nan 8.290 nan 0.000 0.436 55 L N 2.134 123.407 121.223 0.083 0.000 2.265 55 L HA 0.445 4.785 4.340 0.000 0.000 0.288 55 L C -0.647 176.224 176.870 0.002 0.000 1.058 55 L CA -0.685 54.249 54.840 0.157 0.000 0.809 55 L CB 0.986 43.161 42.059 0.192 0.000 1.179 55 L HN 0.451 nan 8.230 nan 0.000 0.429 56 W N 2.291 123.679 121.300 0.146 0.000 2.600 56 W HA 0.362 5.022 4.660 0.000 0.000 0.325 56 W C -0.281 176.298 176.519 0.101 0.000 1.034 56 W CA -0.388 57.017 57.345 0.102 0.000 1.226 56 W CB 1.606 31.090 29.460 0.040 0.000 1.379 56 W HN 0.312 nan 8.180 nan 0.000 0.466 57 D N 1.734 122.315 120.400 0.301 0.000 2.185 57 D HA 0.531 5.171 4.640 0.000 0.000 0.247 57 D C 0.092 176.497 176.300 0.174 0.000 1.027 57 D CA -0.136 53.992 54.000 0.213 0.000 0.861 57 D CB 1.545 42.478 40.800 0.222 0.000 1.202 57 D HN 0.314 nan 8.370 nan 0.000 0.453 58 T N -0.273 114.343 114.554 0.103 0.000 2.804 58 T HA 0.810 5.160 4.350 0.000 0.000 0.272 58 T C -0.431 174.299 174.700 0.050 0.000 0.986 58 T CA -0.975 61.161 62.100 0.060 0.000 0.999 58 T CB 1.168 70.056 68.868 0.033 0.000 1.307 58 T HN 0.389 nan 8.240 nan 0.000 0.586 59 A N -0.032 122.822 122.820 0.057 0.000 2.293 59 A HA 0.688 5.008 4.320 0.000 0.000 0.312 59 A C 1.217 178.939 177.584 0.230 0.000 1.309 59 A CA -0.397 51.703 52.037 0.105 0.000 0.839 59 A CB 0.293 19.300 19.000 0.011 0.000 1.155 59 A HN 1.153 nan 8.150 nan 0.000 0.501 60 G N 1.212 110.151 108.800 0.232 0.000 2.559 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 0.581 175.739 174.900 0.431 0.000 1.126 60 G CA 0.260 45.603 45.100 0.405 0.000 0.778 60 G HN 0.727 nan 8.290 nan 0.000 0.543 61 Q N 0.170 120.166 119.800 0.326 0.000 2.304 61 Q HA 0.091 4.431 4.340 0.000 0.000 0.301 61 Q C 1.222 177.344 176.000 0.203 0.000 1.063 61 Q CA 0.142 56.094 55.803 0.249 0.000 0.947 61 Q CB 0.730 29.610 28.738 0.237 0.000 1.201 61 Q HN 0.492 nan 8.270 nan 0.000 0.389 62 E N 1.970 122.235 120.200 0.109 0.000 2.409 62 E HA -0.211 4.139 4.350 0.000 0.000 0.198 62 E C -0.081 176.515 176.600 -0.006 0.000 1.024 62 E CA 0.743 57.170 56.400 0.045 0.000 0.861 62 E CB 0.311 30.014 29.700 0.006 0.000 0.788 62 E HN 0.666 nan 8.360 nan 0.000 0.521 63 D N -0.828 119.532 120.400 -0.066 0.000 2.269 63 D HA -0.130 4.510 4.640 0.000 0.000 0.208 63 D C 0.256 176.342 176.300 -0.357 0.000 0.963 63 D CA 0.856 54.705 54.000 -0.252 0.000 0.864 63 D CB 0.094 40.646 40.800 -0.414 0.000 0.936 63 D HN 0.286 nan 8.370 nan 0.000 0.505 64 Y N 0.196 120.531 120.300 0.060 0.000 2.658 64 Y HA 0.173 4.723 4.550 -0.000 0.000 0.276 64 Y C 0.959 176.894 175.900 0.059 0.000 1.167 64 Y CA -0.564 57.570 58.100 0.056 0.000 1.230 64 Y CB 0.252 38.751 38.460 0.064 0.000 1.144 64 Y HN -0.194 nan 8.280 nan 0.000 0.529 65 D N 0.606 121.092 120.400 0.143 0.000 2.239 65 D HA -0.228 4.412 4.640 0.000 0.000 0.202 65 D C 2.220 178.584 176.300 0.107 0.000 0.993 65 D CA 1.430 55.495 54.000 0.107 0.000 0.874 65 D CB 0.122 40.947 40.800 0.041 0.000 0.922 65 D HN 0.377 nan 8.370 nan 0.000 0.464 66 R N -0.229 120.332 120.500 0.102 0.000 2.237 66 R HA 0.135 4.475 4.340 0.000 0.000 0.195 66 R C 2.172 178.520 176.300 0.079 0.000 0.956 66 R CA 0.078 56.231 56.100 0.088 0.000 1.029 66 R CB -0.029 30.314 30.300 0.072 0.000 0.972 66 R HN 0.243 nan 8.270 nan 0.000 0.493 67 L N 0.514 121.806 121.223 0.115 0.000 2.095 67 L HA 0.044 4.384 4.340 0.000 0.000 0.204 67 L C 2.614 179.485 176.870 0.001 0.000 1.080 67 L CA 1.004 55.892 54.840 0.080 0.000 0.759 67 L CB -0.352 41.799 42.059 0.153 0.000 0.914 67 L HN 0.122 nan 8.230 nan 0.000 0.439 68 R N 0.426 120.941 120.500 0.025 0.000 2.094 68 R HA -0.179 4.161 4.340 0.000 0.000 0.239 68 R C -0.524 175.618 176.300 -0.264 0.000 1.137 68 R CA 2.245 58.306 56.100 -0.066 0.000 0.943 68 R CB -1.531 28.812 30.300 0.070 0.000 0.850 68 R HN 0.333 nan 8.270 nan 0.000 0.433 69 P HA -0.134 nan 4.420 nan 0.000 0.222 69 P C 0.748 177.888 177.300 -0.268 0.000 1.142 69 P CA 0.967 63.900 63.100 -0.277 0.000 0.788 69 P CB -0.087 31.402 31.700 -0.352 0.000 0.767 70 L N -1.486 119.607 121.223 -0.217 0.000 2.549 70 L HA -0.084 4.256 4.340 0.000 0.000 0.230 70 L C 2.078 178.780 176.870 -0.281 0.000 1.162 70 L CA 1.401 56.138 54.840 -0.173 0.000 0.834 70 L CB -0.862 41.123 42.059 -0.124 0.000 0.947 70 L HN 0.111 nan 8.230 nan 0.000 0.452 71 S N -1.426 114.001 115.700 -0.455 0.000 2.524 71 S HA -0.019 4.451 4.470 0.000 0.000 0.216 71 S C 1.768 176.068 174.600 -0.501 0.000 0.987 71 S CA -0.110 57.728 58.200 -0.603 0.000 0.909 71 S CB 0.041 62.838 63.200 -0.671 0.000 0.781 71 S HN 0.338 nan 8.310 nan 0.000 0.521 72 Y N 1.870 122.055 120.300 -0.192 0.000 2.263 72 Y HA 0.237 4.787 4.550 0.000 0.000 0.292 72 Y C -1.642 174.203 175.900 -0.093 0.000 1.130 72 Y CA -0.613 57.418 58.100 -0.115 0.000 1.179 72 Y CB -1.844 36.581 38.460 -0.059 0.000 0.998 72 Y HN 0.248 nan 8.280 nan 0.000 0.532 73 P HA 0.008 nan 4.420 nan 0.000 0.268 73 P C 0.066 177.349 177.300 -0.027 0.000 1.204 73 P CA 0.783 63.892 63.100 0.015 0.000 0.768 73 P CB 0.516 32.212 31.700 -0.007 0.000 0.842 74 Q N -1.809 117.990 119.800 -0.002 0.000 2.385 74 Q HA -0.128 4.212 4.340 0.000 0.000 0.215 74 Q C -0.244 175.763 176.000 0.011 0.000 0.671 74 Q CA 1.167 56.968 55.803 -0.002 0.000 1.335 74 Q CB -2.907 25.819 28.738 -0.020 0.000 1.425 74 Q HN 0.486 nan 8.270 nan 0.000 0.781 75 T N 1.179 115.748 114.554 0.025 0.000 2.897 75 T HA 0.242 4.592 4.350 0.000 0.000 0.294 75 T C 0.989 175.729 174.700 0.067 0.000 1.004 75 T CA -0.160 61.973 62.100 0.054 0.000 1.106 75 T CB 0.707 69.632 68.868 0.095 0.000 0.949 75 T HN 0.012 nan 8.240 nan 0.000 0.520 76 D N 0.649 121.097 120.400 0.080 0.000 2.423 76 D HA 0.201 4.841 4.640 0.000 0.000 0.212 76 D C 0.164 176.509 176.300 0.075 0.000 1.060 76 D CA 0.361 54.403 54.000 0.071 0.000 0.872 76 D CB 0.866 41.709 40.800 0.072 0.000 1.012 76 D HN 0.283 nan 8.370 nan 0.000 0.503 77 V N 1.017 120.987 119.914 0.092 0.000 2.817 77 V HA 0.404 4.524 4.120 0.000 0.000 0.303 77 V C -1.645 174.511 176.094 0.103 0.000 1.151 77 V CA -0.544 61.807 62.300 0.085 0.000 0.929 77 V CB 2.091 33.956 31.823 0.071 0.000 1.030 77 V HN 0.127 nan 8.190 nan 0.000 0.427 78 S N 7.105 122.863 115.700 0.098 0.000 2.503 78 S HA 0.818 5.288 4.470 0.000 0.000 0.301 78 S C -0.965 173.683 174.600 0.080 0.000 1.087 78 S CA -0.818 57.454 58.200 0.120 0.000 1.042 78 S CB 1.695 64.988 63.200 0.156 0.000 1.043 78 S HN 0.774 nan 8.310 nan 0.000 0.489 79 L N 3.136 124.396 121.223 0.062 0.000 2.294 79 L HA 0.500 4.841 4.340 0.000 0.000 0.283 79 L C -0.683 176.204 176.870 0.028 0.000 1.015 79 L CA -0.641 54.204 54.840 0.009 0.000 0.831 79 L CB 0.943 42.956 42.059 -0.077 0.000 1.217 79 L HN 0.639 nan 8.230 nan 0.000 0.420 80 I N 2.817 123.428 120.570 0.069 0.000 2.308 80 I HA 0.159 4.329 4.170 0.000 0.000 0.293 80 I C 0.013 176.191 176.117 0.103 0.000 1.078 80 I CA -0.119 61.229 61.300 0.080 0.000 1.292 80 I CB 0.727 38.829 38.000 0.170 0.000 1.423 80 I HN 0.615 nan 8.210 nan 0.000 0.493 81 C N 6.899 126.201 119.300 0.003 0.000 2.405 81 C HA 0.696 5.156 4.460 0.000 0.000 0.365 81 C C -0.118 174.965 174.990 0.155 0.000 1.233 81 C CA -0.483 58.551 59.018 0.027 0.000 2.230 81 C CB 0.091 27.788 27.740 -0.071 0.000 2.443 81 C HN 0.688 nan 8.230 nan 0.000 0.556 82 F N 0.196 120.170 119.950 0.040 0.000 2.628 82 F HA 0.600 5.127 4.527 0.000 0.000 0.309 82 F C -0.524 175.330 175.800 0.090 0.000 1.108 82 F CA -0.754 57.307 58.000 0.101 0.000 0.971 82 F CB 0.697 39.831 39.000 0.223 0.000 1.279 82 F HN 0.429 nan 8.300 nan 0.000 0.441 83 S N 2.801 118.541 115.700 0.067 0.000 2.548 83 S HA 0.371 4.841 4.470 0.000 0.000 0.277 83 S C 0.834 175.434 174.600 -0.001 0.000 1.315 83 S CA -0.631 57.540 58.200 -0.048 0.000 1.050 83 S CB 0.624 63.852 63.200 0.047 0.000 0.918 83 S HN 0.815 nan 8.310 nan 0.000 0.497 84 L N 4.254 125.399 121.223 -0.130 0.000 2.291 84 L HA 0.026 4.366 4.340 0.000 0.000 0.214 84 L C 1.411 178.299 176.870 0.031 0.000 1.120 84 L CA 0.512 55.333 54.840 -0.031 0.000 0.799 84 L CB -0.183 41.829 42.059 -0.078 0.000 0.925 84 L HN 0.752 nan 8.230 nan 0.000 0.446 85 V N -4.893 115.037 119.914 0.027 0.000 3.039 85 V HA 0.261 4.381 4.120 0.000 0.000 0.369 85 V C 0.379 176.512 176.094 0.066 0.000 1.344 85 V CA -0.260 62.061 62.300 0.035 0.000 1.270 85 V CB 0.269 32.101 31.823 0.015 0.000 1.284 85 V HN 0.184 nan 8.190 nan 0.000 0.518 86 S N 1.012 116.780 115.700 0.114 0.000 2.383 86 S HA 0.546 5.016 4.470 0.000 0.000 0.196 86 S C -1.902 172.817 174.600 0.197 0.000 1.364 86 S CA -0.759 57.526 58.200 0.143 0.000 1.212 86 S CB 1.735 65.028 63.200 0.155 0.000 1.171 86 S HN 0.278 nan 8.310 nan 0.000 0.456 87 P HA -0.063 nan 4.420 nan 0.000 0.219 87 P C 1.496 178.925 177.300 0.214 0.000 1.146 87 P CA 1.290 64.496 63.100 0.177 0.000 0.808 87 P CB 0.161 31.929 31.700 0.112 0.000 0.779 88 A N 0.340 123.263 122.820 0.171 0.000 1.851 88 A HA -0.222 4.098 4.320 0.000 0.000 0.216 88 A C 2.404 180.103 177.584 0.193 0.000 1.195 88 A CA 2.630 54.759 52.037 0.154 0.000 0.622 88 A CB -1.702 17.374 19.000 0.128 0.000 0.831 88 A HN 0.341 nan 8.150 nan 0.000 0.444 89 S N -1.362 114.484 115.700 0.244 0.000 2.419 89 S HA -0.161 4.309 4.470 0.000 0.000 0.233 89 S C 1.741 176.536 174.600 0.324 0.000 1.016 89 S CA 1.424 59.804 58.200 0.300 0.000 0.974 89 S CB -0.638 62.755 63.200 0.321 0.000 0.786 89 S HN 0.462 nan 8.310 nan 0.000 0.492 90 F N 3.169 123.180 119.950 0.101 0.000 2.060 90 F HA 0.033 4.560 4.527 0.000 0.000 0.295 90 F C 2.503 178.236 175.800 -0.112 0.000 1.120 90 F CA 1.762 59.667 58.000 -0.159 0.000 1.205 90 F CB -0.965 37.931 39.000 -0.173 0.000 0.986 90 F HN 0.261 nan 8.300 nan 0.000 0.470 91 E N 0.601 120.782 120.200 -0.032 0.000 2.171 91 E HA -0.270 4.080 4.350 0.000 0.000 0.197 91 E C 1.716 178.258 176.600 -0.097 0.000 0.997 91 E CA 1.628 57.953 56.400 -0.125 0.000 0.810 91 E CB -0.726 28.974 29.700 -0.000 0.000 0.738 91 E HN 0.272 nan 8.360 nan 0.000 0.467 92 N N -0.704 118.007 118.700 0.018 0.000 2.609 92 N HA -0.053 4.688 4.740 0.000 0.000 0.190 92 N C 1.065 176.659 175.510 0.140 0.000 1.157 92 N CA 0.540 53.636 53.050 0.076 0.000 0.918 92 N CB 0.216 38.822 38.487 0.198 0.000 0.978 92 N HN 0.103 nan 8.380 nan 0.000 0.448 93 V N 0.719 120.661 119.914 0.048 0.000 2.407 93 V HA -0.140 3.981 4.120 0.000 0.000 0.245 93 V C 2.265 178.403 176.094 0.072 0.000 1.041 93 V CA 1.589 63.960 62.300 0.119 0.000 1.040 93 V CB -0.247 31.509 31.823 -0.112 0.000 0.671 93 V HN 0.410 nan 8.190 nan 0.000 0.455 94 R N 1.294 121.755 120.500 -0.065 0.000 2.161 94 R HA 0.167 4.507 4.340 0.000 0.000 0.213 94 R C 2.065 178.380 176.300 0.025 0.000 1.055 94 R CA 1.285 57.394 56.100 0.015 0.000 0.996 94 R CB -0.497 29.748 30.300 -0.093 0.000 0.901 94 R HN 0.337 nan 8.270 nan 0.000 0.456 95 A N 0.849 123.643 122.820 -0.044 0.000 1.970 95 A HA -0.007 4.313 4.320 0.000 0.000 0.216 95 A C 1.957 179.457 177.584 -0.141 0.000 1.170 95 A CA 1.378 53.369 52.037 -0.078 0.000 0.645 95 A CB -0.039 18.915 19.000 -0.078 0.000 0.816 95 A HN 0.350 nan 8.150 nan 0.000 0.447 96 K N -2.226 118.049 120.400 -0.207 0.000 2.418 96 K HA 0.157 4.477 4.320 0.000 0.000 0.208 96 K C 1.471 177.797 176.600 -0.457 0.000 1.261 96 K CA 0.340 56.361 56.287 -0.444 0.000 0.874 96 K CB -0.561 31.486 32.500 -0.755 0.000 1.451 96 K HN 0.387 nan 8.250 nan 0.000 0.466 97 W N 0.204 121.546 121.300 0.069 0.000 2.378 97 W HA -0.081 4.579 4.660 0.000 0.000 0.313 97 W C 2.177 178.755 176.519 0.099 0.000 1.197 97 W CA 1.099 58.502 57.345 0.097 0.000 1.304 97 W CB -0.805 28.729 29.460 0.123 0.000 1.148 97 W HN 0.198 nan 8.180 nan 0.000 0.494 98 Y N 2.690 123.097 120.300 0.179 0.000 2.114 98 Y HA -0.206 4.344 4.550 0.000 0.000 0.282 98 Y C -0.522 175.399 175.900 0.034 0.000 1.165 98 Y CA 1.478 59.627 58.100 0.082 0.000 1.148 98 Y CB -2.099 36.376 38.460 0.024 0.000 0.972 98 Y HN -0.185 nan 8.280 nan 0.000 0.504 99 P HA -0.187 nan 4.420 nan 0.000 0.217 99 P C 1.287 178.456 177.300 -0.218 0.000 1.151 99 P CA 2.137 64.975 63.100 -0.437 0.000 0.828 99 P CB -0.074 31.454 31.700 -0.287 0.000 0.788 100 E N 0.257 120.397 120.200 -0.101 0.000 2.015 100 E HA -0.118 4.232 4.350 0.000 0.000 0.191 100 E C 2.051 178.644 176.600 -0.012 0.000 0.991 100 E CA 1.274 57.687 56.400 0.021 0.000 0.802 100 E CB -0.494 29.248 29.700 0.071 0.000 0.759 100 E HN -0.121 nan 8.360 nan 0.000 0.447 101 V N 1.019 120.909 119.914 -0.041 0.000 2.332 101 V HA -0.266 3.854 4.120 0.000 0.000 0.248 101 V C 2.638 178.641 176.094 -0.152 0.000 1.055 101 V CA 2.270 64.464 62.300 -0.177 0.000 1.038 101 V CB -0.635 31.216 31.823 0.047 0.000 0.651 101 V HN 0.268 nan 8.190 nan 0.000 0.450 102 R N -0.653 119.782 120.500 -0.107 0.000 2.075 102 R HA -0.168 4.172 4.340 0.000 0.000 0.232 102 R C 2.521 178.742 176.300 -0.131 0.000 1.126 102 R CA 1.562 57.598 56.100 -0.108 0.000 0.963 102 R CB -0.565 29.625 30.300 -0.183 0.000 0.858 102 R HN 0.708 nan 8.270 nan 0.000 0.435 103 H N -1.048 117.880 119.070 -0.237 0.000 2.456 103 H HA -0.124 4.432 4.556 0.000 0.000 0.296 103 H C 0.896 176.033 175.328 -0.318 0.000 1.079 103 H CA 1.548 57.436 56.048 -0.268 0.000 1.322 103 H CB 0.205 29.785 29.762 -0.303 0.000 1.388 103 H HN 0.413 nan 8.280 nan 0.000 0.538 104 H N -1.361 117.512 119.070 -0.328 0.000 2.595 104 H HA 0.160 4.716 4.556 0.000 0.000 0.265 104 H C 0.307 175.482 175.328 -0.256 0.000 0.953 104 H CA 0.315 56.160 56.048 -0.338 0.000 1.197 104 H CB 0.494 30.046 29.762 -0.350 0.000 1.438 104 H HN 0.215 nan 8.280 nan 0.000 0.531 105 C N 3.233 122.447 119.300 -0.143 0.000 3.414 105 C HA 0.280 4.740 4.460 0.000 0.000 0.208 105 C C -2.305 172.647 174.990 -0.063 0.000 1.422 105 C CA -1.453 57.520 59.018 -0.075 0.000 1.437 105 C CB 0.317 28.026 27.740 -0.051 0.000 1.850 105 C HN 0.201 nan 8.230 nan 0.000 0.481 106 P HA 0.172 nan 4.420 nan 0.000 0.270 106 P C -0.086 177.202 177.300 -0.020 0.000 1.223 106 P CA 0.465 63.532 63.100 -0.054 0.000 0.785 106 P CB 0.350 32.007 31.700 -0.072 0.000 0.923 107 N N -1.393 117.306 118.700 -0.002 0.000 2.669 107 N HA -0.155 4.586 4.740 0.000 0.000 0.266 107 N C -0.797 174.723 175.510 0.017 0.000 1.024 107 N CA 1.217 54.273 53.050 0.010 0.000 0.766 107 N CB -1.985 36.504 38.487 0.004 0.000 0.898 107 N HN 0.376 nan 8.380 nan 0.000 0.548 108 T N 0.968 115.538 114.554 0.026 0.000 2.991 108 T HA 0.371 4.721 4.350 0.000 0.000 0.303 108 T C -2.484 172.244 174.700 0.047 0.000 1.015 108 T CA -1.047 61.075 62.100 0.036 0.000 1.007 108 T CB 2.562 71.453 68.868 0.038 0.000 1.034 108 T HN -0.009 nan 8.240 nan 0.000 0.446 109 P HA 0.348 nan 4.420 nan 0.000 0.268 109 P C -0.871 176.463 177.300 0.056 0.000 1.205 109 P CA -0.206 62.922 63.100 0.047 0.000 0.771 109 P CB 0.841 32.564 31.700 0.039 0.000 0.858 110 I N 3.086 123.691 120.570 0.058 0.000 2.509 110 I HA 0.421 4.591 4.170 0.000 0.000 0.293 110 I C 0.294 176.443 176.117 0.052 0.000 1.020 110 I CA -0.991 60.351 61.300 0.069 0.000 1.088 110 I CB 1.934 39.992 38.000 0.097 0.000 1.267 110 I HN 0.145 nan 8.210 nan 0.000 0.430 111 I N 6.194 126.790 120.570 0.044 0.000 2.389 111 I HA 0.283 4.453 4.170 0.000 0.000 0.288 111 I C -0.771 175.381 176.117 0.059 0.000 0.999 111 I CA -0.799 60.517 61.300 0.027 0.000 1.129 111 I CB 2.102 40.081 38.000 -0.035 0.000 1.288 111 I HN 0.310 nan 8.210 nan 0.000 0.444 112 L N 8.648 129.946 121.223 0.125 0.000 2.292 112 L HA 0.539 4.880 4.340 0.000 0.000 0.284 112 L C -0.666 176.317 176.870 0.187 0.000 1.065 112 L CA -0.068 54.915 54.840 0.238 0.000 0.806 112 L CB 1.397 43.671 42.059 0.358 0.000 1.175 112 L HN 0.302 nan 8.230 nan 0.000 0.431 113 V N 4.334 124.342 119.914 0.157 0.000 2.525 113 V HA 0.580 4.700 4.120 0.000 0.000 0.299 113 V C 0.398 176.337 176.094 -0.257 0.000 1.034 113 V CA -0.554 61.693 62.300 -0.088 0.000 0.863 113 V CB 1.441 33.164 31.823 -0.167 0.000 0.999 113 V HN 0.894 nan 8.190 nan 0.000 0.423 114 G N 2.638 111.156 108.800 -0.470 0.000 2.393 114 G HA2 0.522 4.482 3.960 0.000 0.000 0.311 114 G HA3 0.522 4.482 3.960 0.000 0.000 0.311 114 G C 0.303 174.875 174.900 -0.546 0.000 1.067 114 G CA 0.037 44.547 45.100 -0.984 0.000 1.000 114 G HN 0.793 nan 8.290 nan 0.000 0.422 115 T N -0.271 113.987 114.554 -0.495 0.000 2.788 115 T HA 0.376 4.726 4.350 0.000 0.000 0.280 115 T C 0.665 175.243 174.700 -0.205 0.000 0.984 115 T CA -0.483 61.457 62.100 -0.266 0.000 0.972 115 T CB 0.747 69.507 68.868 -0.181 0.000 1.039 115 T HN 0.639 nan 8.240 nan 0.000 0.530 116 K N -0.391 119.926 120.400 -0.139 0.000 3.069 116 K HA -0.157 4.163 4.320 0.000 0.000 0.267 116 K C 0.800 177.335 176.600 -0.108 0.000 1.082 116 K CA 0.488 56.707 56.287 -0.113 0.000 0.782 116 K CB -1.724 30.727 32.500 -0.081 0.000 1.230 116 K HN 0.528 nan 8.250 nan 0.000 0.488 117 L N 1.683 122.837 121.223 -0.115 0.000 2.189 117 L HA -0.215 4.125 4.340 0.000 0.000 0.214 117 L C 1.811 178.635 176.870 -0.077 0.000 1.097 117 L CA 2.672 57.458 54.840 -0.090 0.000 0.764 117 L CB -0.281 41.725 42.059 -0.089 0.000 0.900 117 L HN 0.395 nan 8.230 nan 0.000 0.436 118 D N -1.430 118.914 120.400 -0.093 0.000 2.348 118 D HA -0.191 4.449 4.640 0.000 0.000 0.216 118 D C 1.818 178.076 176.300 -0.070 0.000 0.970 118 D CA 0.995 54.943 54.000 -0.088 0.000 0.889 118 D CB -0.502 40.226 40.800 -0.120 0.000 0.912 118 D HN 0.471 nan 8.370 nan 0.000 0.524 119 L N -0.684 120.502 121.223 -0.063 0.000 2.585 119 L HA 0.233 4.573 4.340 0.000 0.000 0.226 119 L C 2.359 179.211 176.870 -0.029 0.000 1.113 119 L CA -0.271 54.543 54.840 -0.043 0.000 0.876 119 L CB -0.040 41.997 42.059 -0.036 0.000 1.072 119 L HN -0.055 nan 8.230 nan 0.000 0.468 120 R N 0.426 120.908 120.500 -0.030 0.000 2.152 120 R HA -0.146 4.195 4.340 0.000 0.000 0.232 120 R C 1.070 177.361 176.300 -0.014 0.000 1.117 120 R CA 1.244 57.333 56.100 -0.018 0.000 0.981 120 R CB 0.038 30.329 30.300 -0.014 0.000 0.870 120 R HN 0.439 nan 8.270 nan 0.000 0.451 121 D N -0.218 120.170 120.400 -0.020 0.000 2.379 121 D HA -0.057 4.583 4.640 0.000 0.000 0.218 121 D C -0.023 176.268 176.300 -0.015 0.000 1.006 121 D CA 0.036 54.026 54.000 -0.017 0.000 0.893 121 D CB -0.030 40.757 40.800 -0.022 0.000 1.019 121 D HN 0.082 nan 8.370 nan 0.000 0.503 122 D N 1.516 121.905 120.400 -0.019 0.000 2.648 122 D HA -0.120 4.520 4.640 0.000 0.000 0.229 122 D C 1.415 177.710 176.300 -0.009 0.000 1.119 122 D CA 0.329 54.319 54.000 -0.015 0.000 0.850 122 D CB 0.884 41.673 40.800 -0.018 0.000 1.169 122 D HN -0.287 nan 8.370 nan 0.000 0.489 123 K N 2.991 123.387 120.400 -0.007 0.000 1.991 123 K HA -0.161 4.159 4.320 0.000 0.000 0.212 123 K C 1.388 177.988 176.600 0.000 0.000 1.049 123 K CA 1.765 58.050 56.287 -0.003 0.000 0.932 123 K CB -0.469 32.029 32.500 -0.003 0.000 0.717 123 K HN 0.580 nan 8.250 nan 0.000 0.441 124 D N -0.209 120.192 120.400 0.001 0.000 2.126 124 D HA -0.165 4.475 4.640 0.000 0.000 0.190 124 D C 1.850 178.154 176.300 0.006 0.000 1.001 124 D CA 2.133 56.135 54.000 0.004 0.000 0.841 124 D CB -0.571 40.232 40.800 0.005 0.000 0.949 124 D HN 0.231 nan 8.370 nan 0.000 0.446 125 T N 0.732 115.288 114.554 0.004 0.000 2.635 125 T HA -0.134 4.216 4.350 0.000 0.000 0.267 125 T C 1.701 176.406 174.700 0.009 0.000 1.040 125 T CA 0.858 62.962 62.100 0.007 0.000 1.156 125 T CB -0.412 68.457 68.868 0.002 0.000 0.863 125 T HN 0.214 nan 8.240 nan 0.000 0.430 126 I N 1.137 121.711 120.570 0.005 0.000 3.551 126 I HA 0.035 4.205 4.170 0.000 0.000 0.307 126 I C 1.715 177.836 176.117 0.008 0.000 1.215 126 I CA 0.716 62.020 61.300 0.007 0.000 1.195 126 I CB -0.468 37.534 38.000 0.003 0.000 0.998 126 I HN 0.372 nan 8.210 nan 0.000 0.510 127 E N 0.975 121.181 120.200 0.009 0.000 2.629 127 E HA 0.041 4.391 4.350 0.000 0.000 0.197 127 E C 2.391 178.998 176.600 0.013 0.000 0.955 127 E CA 0.381 56.787 56.400 0.010 0.000 1.191 127 E CB -0.113 29.592 29.700 0.008 0.000 1.175 127 E HN 0.322 nan 8.360 nan 0.000 0.501 128 K N 1.423 121.832 120.400 0.014 0.000 2.360 128 K HA -0.020 4.300 4.320 0.000 0.000 0.201 128 K C 1.739 178.351 176.600 0.020 0.000 1.046 128 K CA 0.928 57.225 56.287 0.017 0.000 0.945 128 K CB -0.585 31.926 32.500 0.018 0.000 0.750 128 K HN 0.059 nan 8.250 nan 0.000 0.464 129 L N -0.991 120.244 121.223 0.020 0.000 2.221 129 L HA 0.099 4.439 4.340 0.000 0.000 0.202 129 L C 2.670 179.552 176.870 0.020 0.000 1.074 129 L CA 0.693 55.547 54.840 0.023 0.000 0.795 129 L CB 0.146 42.219 42.059 0.023 0.000 0.960 129 L HN 0.313 nan 8.230 nan 0.000 0.458 130 K N 0.460 120.869 120.400 0.016 0.000 2.442 130 K HA -0.172 4.148 4.320 0.000 0.000 0.198 130 K C 1.364 177.972 176.600 0.014 0.000 1.044 130 K CA 1.415 57.710 56.287 0.014 0.000 0.948 130 K CB 0.136 32.642 32.500 0.011 0.000 0.762 130 K HN 0.392 nan 8.250 nan 0.000 0.472 131 E N 0.771 120.980 120.200 0.015 0.000 2.465 131 E HA 0.045 4.395 4.350 0.000 0.000 0.195 131 E C 0.583 177.193 176.600 0.017 0.000 1.028 131 E CA -0.077 56.332 56.400 0.014 0.000 0.899 131 E CB 0.054 29.763 29.700 0.014 0.000 1.032 131 E HN 0.281 nan 8.360 nan 0.000 0.468 132 K N 0.190 120.601 120.400 0.019 0.000 2.506 132 K HA 0.157 4.477 4.320 0.000 0.000 0.204 132 K C -0.077 176.536 176.600 0.022 0.000 1.045 132 K CA -0.269 56.031 56.287 0.022 0.000 1.074 132 K CB 0.684 33.200 32.500 0.026 0.000 0.842 132 K HN 0.029 nan 8.250 nan 0.000 0.514 133 K N 0.620 121.031 120.400 0.019 0.000 3.281 133 K HA -0.171 4.149 4.320 0.000 0.000 0.295 133 K C -0.510 176.103 176.600 0.021 0.000 1.233 133 K CA 0.599 56.897 56.287 0.018 0.000 0.866 133 K CB -0.994 31.517 32.500 0.018 0.000 1.265 133 K HN 0.157 nan 8.250 nan 0.000 0.482 134 L N 1.268 122.505 121.223 0.023 0.000 2.365 134 L HA 0.414 4.754 4.340 0.000 0.000 0.273 134 L C 0.807 177.690 176.870 0.021 0.000 1.000 134 L CA -0.003 54.853 54.840 0.026 0.000 0.819 134 L CB 1.879 43.959 42.059 0.035 0.000 1.284 134 L HN 0.254 nan 8.230 nan 0.000 0.418 135 T N 1.077 115.642 114.554 0.018 0.000 2.950 135 T HA 0.748 5.098 4.350 0.000 0.000 0.288 135 T C -2.582 172.122 174.700 0.006 0.000 1.035 135 T CA -1.985 60.121 62.100 0.011 0.000 1.028 135 T CB 1.679 70.550 68.868 0.006 0.000 1.109 135 T HN 0.258 nan 8.240 nan 0.000 0.514 136 P HA 0.255 nan 4.420 nan 0.000 0.271 136 P C -0.337 176.948 177.300 -0.025 0.000 1.233 136 P CA -0.666 62.433 63.100 -0.001 0.000 0.789 136 P CB 0.277 31.978 31.700 0.002 0.000 0.951 137 I N 0.993 121.539 120.570 -0.040 0.000 2.441 137 I HA 0.089 4.259 4.170 0.000 0.000 0.287 137 I C 1.287 177.377 176.117 -0.046 0.000 1.049 137 I CA 0.112 61.338 61.300 -0.123 0.000 1.381 137 I CB 0.017 37.904 38.000 -0.190 0.000 1.409 137 I HN 0.418 nan 8.210 nan 0.000 0.523 138 T N 3.059 117.578 114.554 -0.057 0.000 2.816 138 T HA 0.143 4.493 4.350 0.000 0.000 0.282 138 T C 1.061 175.818 174.700 0.095 0.000 0.993 138 T CA -0.165 61.953 62.100 0.031 0.000 0.994 138 T CB 1.101 69.980 68.868 0.018 0.000 1.025 138 T HN 0.507 nan 8.240 nan 0.000 0.529 139 Y N 2.639 122.970 120.300 0.052 0.000 2.133 139 Y HA 0.081 4.631 4.550 0.000 0.000 0.287 139 Y C -0.592 175.324 175.900 0.026 0.000 1.134 139 Y CA 1.347 59.530 58.100 0.138 0.000 1.133 139 Y CB -1.341 37.200 38.460 0.136 0.000 0.987 139 Y HN 0.521 nan 8.280 nan 0.000 0.502 140 P HA -0.240 nan 4.420 nan 0.000 0.217 140 P C 1.106 178.316 177.300 -0.150 0.000 1.148 140 P CA 1.981 65.055 63.100 -0.043 0.000 0.828 140 P CB -0.094 31.626 31.700 0.034 0.000 0.783 141 Q N -0.468 119.256 119.800 -0.126 0.000 2.050 141 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 141 Q C 2.567 178.468 176.000 -0.166 0.000 0.980 141 Q CA 1.850 57.581 55.803 -0.121 0.000 0.840 141 Q CB -0.850 27.775 28.738 -0.188 0.000 0.898 141 Q HN 0.294 nan 8.270 nan 0.000 0.424 142 G N 0.626 109.189 108.800 -0.395 0.000 2.408 142 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 142 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 142 G C 1.336 175.499 174.900 -1.228 0.000 1.150 142 G CA 0.379 45.038 45.100 -0.734 0.000 0.776 142 G HN 0.211 nan 8.290 nan 0.000 0.542 143 L N 1.454 121.980 121.223 -1.162 0.000 2.017 143 L HA 0.102 4.442 4.340 0.000 0.000 0.208 143 L C 3.094 179.737 176.870 -0.378 0.000 1.073 143 L CA 2.066 56.468 54.840 -0.730 0.000 0.745 143 L CB -0.805 40.965 42.059 -0.482 0.000 0.894 143 L HN 0.245 nan 8.230 nan 0.000 0.432 144 A N -1.318 121.335 122.820 -0.277 0.000 1.902 144 A HA -0.223 4.097 4.320 0.000 0.000 0.217 144 A C 2.279 179.762 177.584 -0.168 0.000 1.181 144 A CA 1.957 53.897 52.037 -0.162 0.000 0.623 144 A CB -0.555 18.387 19.000 -0.098 0.000 0.818 144 A HN 0.447 nan 8.150 nan 0.000 0.443 145 M N -0.466 119.027 119.600 -0.178 0.000 2.159 145 M HA -0.113 4.367 4.480 0.000 0.000 0.263 145 M C 2.434 178.595 176.300 -0.232 0.000 1.063 145 M CA 1.497 56.660 55.300 -0.227 0.000 1.110 145 M CB -1.186 31.253 32.600 -0.267 0.000 1.374 145 M HN 0.504 nan 8.290 nan 0.000 0.411 146 A N -0.066 122.625 122.820 -0.214 0.000 1.858 146 A HA -0.227 4.093 4.320 0.000 0.000 0.216 146 A C 2.221 179.718 177.584 -0.145 0.000 1.190 146 A CA 2.069 54.023 52.037 -0.139 0.000 0.617 146 A CB -0.743 18.208 19.000 -0.082 0.000 0.827 146 A HN 0.484 nan 8.150 nan 0.000 0.443 147 K N -0.397 119.920 120.400 -0.137 0.000 2.160 147 K HA -0.224 4.096 4.320 0.000 0.000 0.206 147 K C 2.040 178.561 176.600 -0.133 0.000 1.047 147 K CA 1.771 57.992 56.287 -0.110 0.000 0.930 147 K CB -0.112 32.332 32.500 -0.093 0.000 0.720 147 K HN 0.671 nan 8.250 nan 0.000 0.450 148 E N 0.622 120.717 120.200 -0.176 0.000 2.107 148 E HA -0.127 4.223 4.350 0.000 0.000 0.191 148 E C 1.760 178.163 176.600 -0.327 0.000 0.982 148 E CA 1.191 57.467 56.400 -0.206 0.000 0.809 148 E CB 0.005 29.580 29.700 -0.208 0.000 0.756 148 E HN 0.565 nan 8.360 nan 0.000 0.459 149 I N -3.312 116.977 120.570 -0.468 0.000 3.883 149 I HA 0.353 4.523 4.170 0.000 0.000 0.326 149 I C 0.831 176.656 176.117 -0.487 0.000 1.283 149 I CA 0.528 61.270 61.300 -0.930 0.000 1.161 149 I CB 0.168 37.486 38.000 -1.138 0.000 1.012 149 I HN 0.111 nan 8.210 nan 0.000 0.421 150 G N 2.342 110.999 108.800 -0.240 0.000 2.324 150 G HA2 -0.133 3.827 3.960 0.000 0.000 0.292 150 G HA3 -0.133 3.827 3.960 0.000 0.000 0.292 150 G C 0.174 175.042 174.900 -0.053 0.000 1.079 150 G CA 0.152 45.191 45.100 -0.101 0.000 1.026 150 G HN 0.942 nan 8.290 nan 0.000 0.506 151 A N -0.510 122.277 122.820 -0.054 0.000 2.293 151 A HA 0.827 5.147 4.320 0.000 0.000 0.302 151 A C 1.673 179.265 177.584 0.013 0.000 1.119 151 A CA 0.290 52.326 52.037 -0.003 0.000 0.823 151 A CB 1.230 20.239 19.000 0.016 0.000 1.097 151 A HN 1.689 nan 8.150 nan 0.000 0.491 152 V N -1.303 118.627 119.914 0.026 0.000 3.041 152 V HA 0.259 4.379 4.120 0.000 0.000 0.260 152 V C 0.546 176.661 176.094 0.034 0.000 1.105 152 V CA 1.683 63.998 62.300 0.026 0.000 1.125 152 V CB -1.085 30.754 31.823 0.026 0.000 0.730 152 V HN 0.757 nan 8.190 nan 0.000 0.479 153 K N -1.136 119.292 120.400 0.046 0.000 2.587 153 K HA 0.395 4.715 4.320 0.000 0.000 0.276 153 K C -2.242 174.426 176.600 0.114 0.000 0.956 153 K CA -0.751 55.575 56.287 0.066 0.000 0.857 153 K CB 2.457 34.978 32.500 0.036 0.000 1.431 153 K HN 0.146 nan 8.250 nan 0.000 0.420 154 Y N 3.805 124.098 120.300 -0.012 0.000 2.352 154 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 154 Y C -1.625 174.282 175.900 0.012 0.000 0.992 154 Y CA -0.665 57.423 58.100 -0.020 0.000 1.100 154 Y CB 0.920 39.319 38.460 -0.102 0.000 1.192 154 Y HN 0.417 nan 8.280 nan 0.000 0.458 155 L N 5.529 126.395 121.223 -0.595 0.000 2.434 155 L HA 0.546 4.886 4.340 0.000 0.000 0.260 155 L C -1.136 175.374 176.870 -0.601 0.000 0.983 155 L CA -0.891 53.671 54.840 -0.462 0.000 0.820 155 L CB 2.743 44.654 42.059 -0.245 0.000 1.361 155 L HN 0.591 nan 8.230 nan 0.000 0.410 156 E N 1.449 121.433 120.200 -0.360 0.000 2.238 156 E HA 0.678 5.028 4.350 0.000 0.000 0.267 156 E C -1.248 175.247 176.600 -0.175 0.000 0.887 156 E CA -0.700 55.536 56.400 -0.273 0.000 0.769 156 E CB 2.764 32.387 29.700 -0.128 0.000 1.187 156 E HN 0.698 nan 8.360 nan 0.000 0.416 157 C N -0.277 118.921 119.300 -0.171 0.000 3.321 157 C HA 0.841 5.301 4.460 0.000 0.000 0.329 157 C C -0.861 174.058 174.990 -0.118 0.000 1.394 157 C CA -0.901 58.044 59.018 -0.123 0.000 1.291 157 C CB 1.291 28.964 27.740 -0.111 0.000 1.606 157 C HN 0.679 nan 8.230 nan 0.000 0.463 158 S N 0.047 115.691 115.700 -0.094 0.000 2.571 158 S HA 0.704 5.174 4.470 0.000 0.000 0.284 158 S C 0.429 174.971 174.600 -0.095 0.000 1.128 158 S CA 0.284 58.417 58.200 -0.111 0.000 0.970 158 S CB 1.668 64.792 63.200 -0.126 0.000 1.039 158 S HN 2.197 nan 8.310 nan 0.000 0.485 159 A N 5.018 127.777 122.820 -0.101 0.000 1.935 159 A HA 0.151 4.472 4.320 0.000 0.000 0.214 159 A C 1.998 179.477 177.584 -0.175 0.000 1.178 159 A CA 0.565 52.584 52.037 -0.030 0.000 0.640 159 A CB -0.679 18.391 19.000 0.116 0.000 0.825 159 A HN 0.838 nan 8.150 nan 0.000 0.447 160 L N 0.937 121.818 121.223 -0.569 0.000 1.971 160 L HA -0.168 4.172 4.340 0.000 0.000 0.215 160 L C 2.376 179.029 176.870 -0.361 0.000 1.072 160 L CA 3.033 57.317 54.840 -0.926 0.000 0.758 160 L CB -1.347 40.211 42.059 -0.836 0.000 0.889 160 L HN 0.573 nan 8.230 nan 0.000 0.433 161 T N -3.446 110.972 114.554 -0.227 0.000 3.086 161 T HA 0.072 4.422 4.350 0.000 0.000 0.250 161 T C 0.921 175.582 174.700 -0.066 0.000 1.074 161 T CA 0.126 62.155 62.100 -0.119 0.000 0.988 161 T CB -0.114 68.692 68.868 -0.103 0.000 0.988 161 T HN 0.534 nan 8.240 nan 0.000 0.530 162 Q N 0.200 119.968 119.800 -0.054 0.000 2.461 162 Q HA -0.216 4.124 4.340 0.000 0.000 0.273 162 Q C 0.143 176.144 176.000 0.002 0.000 1.163 162 Q CA 0.391 56.195 55.803 0.001 0.000 0.929 162 Q CB -1.382 27.369 28.738 0.023 0.000 1.334 162 Q HN 0.674 nan 8.270 nan 0.000 0.499 163 R N -0.079 120.405 120.500 -0.027 0.000 2.265 163 R HA 0.311 4.651 4.340 0.000 0.000 0.314 163 R C 1.261 177.547 176.300 -0.024 0.000 1.053 163 R CA 1.077 57.161 56.100 -0.027 0.000 0.931 163 R CB 0.358 30.630 30.300 -0.046 0.000 1.024 163 R HN 0.357 nan 8.270 nan 0.000 0.457 164 G N 3.692 112.486 108.800 -0.009 0.000 2.196 164 G HA2 -0.328 3.632 3.960 0.000 0.000 0.268 164 G HA3 -0.328 3.632 3.960 0.000 0.000 0.268 164 G C 0.502 175.403 174.900 0.002 0.000 0.975 164 G CA 0.496 45.587 45.100 -0.015 0.000 0.648 164 G HN 0.597 nan 8.290 nan 0.000 0.538 165 L N 0.399 121.648 121.223 0.043 0.000 2.275 165 L HA 0.187 4.528 4.340 0.000 0.000 0.215 165 L C 2.506 179.501 176.870 0.209 0.000 1.119 165 L CA 2.699 57.604 54.840 0.109 0.000 0.790 165 L CB -0.203 41.952 42.059 0.159 0.000 0.919 165 L HN 0.269 nan 8.230 nan 0.000 0.443 166 K N -0.737 119.776 120.400 0.189 0.000 2.076 166 K HA -0.093 4.227 4.320 0.000 0.000 0.204 166 K C 2.039 178.742 176.600 0.171 0.000 1.051 166 K CA 1.672 58.109 56.287 0.250 0.000 0.949 166 K CB -0.242 32.361 32.500 0.172 0.000 0.726 166 K HN 0.566 nan 8.250 nan 0.000 0.443 167 T N -1.128 113.470 114.554 0.073 0.000 2.867 167 T HA -0.065 4.285 4.350 0.000 0.000 0.268 167 T C 2.131 176.805 174.700 -0.045 0.000 1.057 167 T CA 1.222 63.336 62.100 0.023 0.000 1.136 167 T CB -0.593 68.274 68.868 -0.001 0.000 0.874 167 T HN -0.082 nan 8.240 nan 0.000 0.466 168 V N 0.897 120.732 119.914 -0.132 0.000 2.282 168 V HA -0.145 3.975 4.120 0.000 0.000 0.249 168 V C 2.347 178.156 176.094 -0.476 0.000 1.057 168 V CA 1.963 64.049 62.300 -0.357 0.000 1.032 168 V CB -0.917 30.562 31.823 -0.573 0.000 0.645 168 V HN 0.502 nan 8.190 nan 0.000 0.447 169 F N -0.369 119.467 119.950 -0.190 0.000 2.615 169 F HA 0.035 4.562 4.527 0.000 0.000 0.297 169 F C 2.005 177.777 175.800 -0.047 0.000 1.124 169 F CA 0.796 58.684 58.000 -0.186 0.000 1.451 169 F CB -0.341 38.390 39.000 -0.447 0.000 1.103 169 F HN 0.173 nan 8.300 nan 0.000 0.569 170 D N -0.011 120.458 120.400 0.115 0.000 2.137 170 D HA -0.088 4.552 4.640 0.000 0.000 0.202 170 D C 2.174 178.503 176.300 0.048 0.000 0.970 170 D CA 0.942 55.001 54.000 0.098 0.000 0.837 170 D CB -0.078 40.773 40.800 0.086 0.000 0.981 170 D HN 0.025 nan 8.370 nan 0.000 0.475 171 E N 0.571 120.773 120.200 0.003 0.000 2.106 171 E HA -0.056 4.294 4.350 0.000 0.000 0.192 171 E C 2.004 178.596 176.600 -0.013 0.000 0.984 171 E CA 0.697 57.090 56.400 -0.011 0.000 0.806 171 E CB -0.303 29.374 29.700 -0.038 0.000 0.750 171 E HN 0.206 nan 8.360 nan 0.000 0.458 172 A N 1.157 123.953 122.820 -0.040 0.000 1.877 172 A HA -0.142 4.179 4.320 0.000 0.000 0.216 172 A C 2.334 179.940 177.584 0.037 0.000 1.186 172 A CA 1.159 53.184 52.037 -0.020 0.000 0.620 172 A CB -0.624 18.344 19.000 -0.054 0.000 0.822 172 A HN 0.188 nan 8.150 nan 0.000 0.443 173 I N -1.519 119.090 120.570 0.065 0.000 2.315 173 I HA -0.189 3.981 4.170 0.000 0.000 0.248 173 I C 2.681 178.832 176.117 0.057 0.000 1.117 173 I CA 1.398 62.744 61.300 0.077 0.000 1.404 173 I CB -0.229 37.830 38.000 0.098 0.000 1.071 173 I HN 0.243 nan 8.210 nan 0.000 0.419 174 R N 1.071 121.599 120.500 0.047 0.000 2.148 174 R HA -0.067 4.273 4.340 0.000 0.000 0.227 174 R C 2.253 178.573 176.300 0.033 0.000 1.103 174 R CA 1.341 57.464 56.100 0.038 0.000 0.983 174 R CB -0.265 30.054 30.300 0.033 0.000 0.874 174 R HN 0.359 nan 8.270 nan 0.000 0.451 175 A N -0.659 122.179 122.820 0.031 0.000 2.014 175 A HA -0.037 4.283 4.320 0.000 0.000 0.218 175 A C 1.998 179.603 177.584 0.035 0.000 1.163 175 A CA 1.300 53.355 52.037 0.030 0.000 0.652 175 A CB -0.047 18.968 19.000 0.025 0.000 0.808 175 A HN 0.180 nan 8.150 nan 0.000 0.449 176 V N -0.353 119.586 119.914 0.041 0.000 2.685 176 V HA 0.097 4.217 4.120 0.000 0.000 0.244 176 V C 0.956 177.074 176.094 0.040 0.000 1.054 176 V CA 0.452 62.779 62.300 0.044 0.000 1.076 176 V CB -0.425 31.431 31.823 0.055 0.000 0.725 176 V HN 0.423 nan 8.190 nan 0.000 0.467 177 L N 2.417 123.665 121.223 0.041 0.000 2.312 177 L HA 0.232 4.572 4.340 0.000 0.000 0.287 177 L C 0.666 177.554 176.870 0.031 0.000 1.091 177 L CA 0.190 55.052 54.840 0.037 0.000 0.846 177 L CB 0.161 42.244 42.059 0.040 0.000 1.219 177 L HN 0.737 nan 8.230 nan 0.000 0.439 178 C N 1.542 120.858 119.300 0.028 0.000 4.584 178 C HA -0.099 4.361 4.460 0.000 0.000 0.288 178 C C -1.307 173.697 174.990 0.023 0.000 1.284 178 C CA -1.315 57.717 59.018 0.024 0.000 2.038 178 C CB -3.056 24.698 27.740 0.023 0.000 1.246 178 C HN 0.642 nan 8.230 nan 0.000 0.765 179 P HA 0.457 nan 4.420 nan 0.000 0.275 179 P C -1.603 175.709 177.300 0.020 0.000 1.270 179 P CA -0.277 62.837 63.100 0.023 0.000 0.791 179 P CB -0.105 31.610 31.700 0.025 0.000 1.089 180 P HA 0.196 nan 4.420 nan 0.000 0.269 180 P C -2.433 174.876 177.300 0.015 0.000 1.215 180 P CA -0.883 62.227 63.100 0.016 0.000 0.780 180 P CB -1.182 30.528 31.700 0.016 0.000 0.898 181 P HA 0.081 nan 4.420 nan 0.000 0.271 181 P C 0.010 177.317 177.300 0.011 0.000 1.233 181 P CA -0.133 62.974 63.100 0.012 0.000 0.764 181 P CB 0.166 31.872 31.700 0.011 0.000 0.825 182 V N 4.161 124.082 119.914 0.012 0.000 3.332 182 V HA -0.096 4.024 4.120 0.000 0.000 0.305 182 V C 1.652 177.751 176.094 0.009 0.000 1.114 182 V CA 0.436 62.742 62.300 0.011 0.000 1.194 182 V CB 0.064 31.893 31.823 0.010 0.000 1.027 182 V HN 0.556 nan 8.190 nan 0.000 0.492 183 K N 0.443 120.848 120.400 0.008 0.000 2.505 183 K HA 0.129 4.449 4.320 0.000 0.000 0.192 183 K C 0.303 176.906 176.600 0.005 0.000 1.025 183 K CA 0.020 56.311 56.287 0.006 0.000 1.086 183 K CB -0.147 32.356 32.500 0.006 0.000 0.840 183 K HN 0.551 nan 8.250 nan 0.000 0.514 184 K N -0.115 120.288 120.400 0.005 0.000 3.244 184 K HA -0.226 4.094 4.320 0.000 0.000 0.270 184 K C 0.249 176.850 176.600 0.002 0.000 1.016 184 K CA 0.490 56.780 56.287 0.004 0.000 0.754 184 K CB -1.897 30.605 32.500 0.004 0.000 1.326 184 K HN 0.427 nan 8.250 nan 0.000 0.465 185 R N 1.768 122.269 120.500 0.002 0.000 2.980 185 R HA 0.107 4.447 4.340 0.000 0.000 0.285 185 R C 1.041 177.340 176.300 -0.001 0.000 1.072 185 R CA 1.132 57.232 56.100 0.000 0.000 1.203 185 R CB -0.494 29.806 30.300 -0.000 0.000 1.163 185 R HN 0.449 nan 8.270 nan 0.000 0.545 186 K N -2.592 117.806 120.400 -0.003 0.000 3.104 186 K HA -0.200 4.120 4.320 0.000 0.000 0.285 186 K C 0.633 177.231 176.600 -0.003 0.000 1.136 186 K CA 1.277 57.561 56.287 -0.004 0.000 0.842 186 K CB -2.095 30.401 32.500 -0.006 0.000 1.217 186 K HN 0.934 nan 8.250 nan 0.000 0.467 187 R N 2.436 122.935 120.500 -0.002 0.000 2.605 187 R HA 0.035 4.375 4.340 0.000 0.000 0.271 187 R C 0.254 176.553 176.300 -0.001 0.000 1.418 187 R CA 0.131 56.231 56.100 -0.001 0.000 1.102 187 R CB -0.491 29.809 30.300 0.000 0.000 1.131 187 R HN 0.041 nan 8.270 nan 0.000 0.554 188 K N 0.946 121.345 120.400 -0.002 0.000 2.502 188 K HA -0.105 4.215 4.320 0.000 0.000 0.268 188 K C 1.007 177.606 176.600 -0.002 0.000 1.025 188 K CA 0.581 56.867 56.287 -0.002 0.000 1.139 188 K CB -0.839 31.660 32.500 -0.002 0.000 0.810 188 K HN 0.877 nan 8.250 nan 0.000 0.483 189 C N 0.000 119.299 119.300 -0.002 0.000 2.653 189 C HA 0.000 4.460 4.460 0.000 0.000 0.325 189 C CA 0.000 59.017 59.018 -0.002 0.000 1.963 189 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 189 C HN 0.000 nan 8.230 nan 0.000 0.568