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 1ixn_1_D DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.567 177.584 -0.028 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 E N 0.814 120.994 120.200 -0.033 0.000 2.415 3 E HA 0.212 4.562 4.350 -0.000 0.000 0.263 3 E C -0.628 175.926 176.600 -0.077 0.000 0.995 3 E CA -0.123 56.252 56.400 -0.041 0.000 0.915 3 E CB 0.332 30.014 29.700 -0.030 0.000 0.951 3 E HN 0.522 nan 8.360 nan 0.000 0.449 4 L N 5.438 126.624 121.223 -0.062 0.000 2.456 4 L HA 0.165 4.504 4.340 -0.000 0.000 0.272 4 L C -0.386 176.436 176.870 -0.080 0.000 1.189 4 L CA -0.136 54.658 54.840 -0.076 0.000 0.846 4 L CB 0.378 42.413 42.059 -0.041 0.000 1.111 4 L HN 0.517 nan 8.230 nan 0.000 0.475 5 L N 4.634 125.794 121.223 -0.104 0.000 2.322 5 L HA 0.488 4.827 4.340 -0.000 0.000 0.269 5 L C -0.809 176.041 176.870 -0.034 0.000 1.012 5 L CA -0.879 53.920 54.840 -0.069 0.000 0.815 5 L CB 1.876 43.880 42.059 -0.091 0.000 1.295 5 L HN 0.448 nan 8.230 nan 0.000 0.438 6 L N 0.994 122.205 121.223 -0.019 0.000 2.325 6 L HA 0.721 5.061 4.340 -0.000 0.000 0.281 6 L C -0.136 176.729 176.870 -0.010 0.000 1.004 6 L CA 0.071 54.902 54.840 -0.015 0.000 0.823 6 L CB 1.590 43.641 42.059 -0.014 0.000 1.236 6 L HN 0.541 nan 8.230 nan 0.000 0.415 7 G N 4.942 113.732 108.800 -0.017 0.000 2.384 7 G HA2 0.544 4.504 3.960 -0.000 0.000 0.316 7 G HA3 0.544 4.504 3.960 -0.000 0.000 0.316 7 G C -1.145 173.745 174.900 -0.017 0.000 1.160 7 G CA -0.408 44.680 45.100 -0.019 0.000 0.936 7 G HN 0.474 nan 8.290 nan 0.000 0.455 8 V N 3.831 123.738 119.914 -0.011 0.000 2.406 8 V HA 0.210 4.329 4.120 -0.000 0.000 0.272 8 V C 0.136 176.220 176.094 -0.016 0.000 1.043 8 V CA -1.159 61.136 62.300 -0.008 0.000 0.915 8 V CB 1.294 33.117 31.823 0.000 0.000 0.988 8 V HN 0.733 nan 8.190 nan 0.000 0.466 9 N N 5.280 123.970 118.700 -0.016 0.000 2.414 9 N HA 0.255 4.995 4.740 -0.000 0.000 0.256 9 N C 0.472 175.956 175.510 -0.045 0.000 1.029 9 N CA -0.419 52.608 53.050 -0.039 0.000 0.948 9 N CB 1.349 39.814 38.487 -0.037 0.000 1.102 9 N HN 0.761 nan 8.380 nan 0.000 0.496 10 I N -0.205 120.323 120.570 -0.071 0.000 3.891 10 I HA 0.212 4.381 4.170 -0.000 0.000 0.331 10 I C 0.328 176.352 176.117 -0.155 0.000 1.406 10 I CA -0.379 60.879 61.300 -0.069 0.000 1.139 10 I CB 0.145 38.121 38.000 -0.041 0.000 1.056 10 I HN 0.121 nan 8.210 nan 0.000 0.399 11 D N 2.026 122.241 120.400 -0.310 0.000 2.126 11 D HA -0.237 4.402 4.640 -0.000 0.000 0.190 11 D C 1.800 177.745 176.300 -0.592 0.000 1.001 11 D CA 1.760 55.357 54.000 -0.672 0.000 0.841 11 D CB -0.401 39.689 40.800 -1.184 0.000 0.949 11 D HN 0.518 nan 8.370 nan 0.000 0.446 12 H N -0.161 118.811 119.070 -0.163 0.000 2.567 12 H HA -0.009 4.547 4.556 -0.000 0.000 0.276 12 H C 1.921 177.247 175.328 -0.004 0.000 1.016 12 H CA 0.177 56.205 56.048 -0.034 0.000 1.186 12 H CB 0.243 30.044 29.762 0.066 0.000 1.351 12 H HN 0.199 nan 8.280 nan 0.000 0.605 13 I N 0.211 120.803 120.570 0.036 0.000 2.333 13 I HA -0.104 4.066 4.170 -0.000 0.000 0.246 13 I C 2.568 178.711 176.117 0.044 0.000 1.106 13 I CA 0.831 62.160 61.300 0.049 0.000 1.411 13 I CB -1.112 36.905 38.000 0.029 0.000 1.082 13 I HN 0.102 nan 8.210 nan 0.000 0.420 14 A N 0.335 123.161 122.820 0.010 0.000 1.969 14 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 14 A C 2.377 180.010 177.584 0.082 0.000 1.169 14 A CA 1.993 54.052 52.037 0.036 0.000 0.635 14 A CB -0.957 18.066 19.000 0.038 0.000 0.810 14 A HN 0.385 nan 8.150 nan 0.000 0.445 15 T N 0.136 114.760 114.554 0.117 0.000 2.684 15 T HA -0.163 4.186 4.350 -0.000 0.000 0.267 15 T C 1.811 176.584 174.700 0.121 0.000 1.036 15 T CA 1.674 63.882 62.100 0.181 0.000 1.148 15 T CB -0.330 68.736 68.868 0.329 0.000 0.863 15 T HN 0.316 nan 8.240 nan 0.000 0.436 16 L N 1.137 122.424 121.223 0.108 0.000 2.056 16 L HA 0.075 4.415 4.340 -0.000 0.000 0.207 16 L C 2.534 179.428 176.870 0.040 0.000 1.078 16 L CA 1.675 56.562 54.840 0.078 0.000 0.749 16 L CB -0.561 41.549 42.059 0.085 0.000 0.901 16 L HN 0.086 nan 8.230 nan 0.000 0.433 17 R N -0.549 119.966 120.500 0.025 0.000 2.070 17 R HA -0.195 4.145 4.340 -0.000 0.000 0.233 17 R C 1.948 178.219 176.300 -0.049 0.000 1.137 17 R CA 1.990 58.067 56.100 -0.038 0.000 0.945 17 R CB -0.346 29.936 30.300 -0.029 0.000 0.845 17 R HN 0.394 nan 8.270 nan 0.000 0.430 18 N N 0.662 119.357 118.700 -0.007 0.000 2.364 18 N HA -0.120 4.619 4.740 -0.000 0.000 0.183 18 N C 1.414 176.918 175.510 -0.009 0.000 1.022 18 N CA 1.271 54.315 53.050 -0.009 0.000 0.883 18 N CB -0.307 38.188 38.487 0.013 0.000 0.965 18 N HN 0.374 nan 8.380 nan 0.000 0.438 19 A N 0.147 122.971 122.820 0.006 0.000 2.070 19 A HA -0.076 4.243 4.320 -0.000 0.000 0.220 19 A C 2.216 179.795 177.584 -0.008 0.000 1.159 19 A CA 1.537 53.579 52.037 0.009 0.000 0.656 19 A CB -0.185 18.831 19.000 0.027 0.000 0.800 19 A HN 0.210 nan 8.150 nan 0.000 0.453 20 R N -2.447 118.033 120.500 -0.033 0.000 2.394 20 R HA 0.281 4.621 4.340 -0.000 0.000 0.220 20 R C 1.096 177.354 176.300 -0.071 0.000 0.887 20 R CA 1.158 57.229 56.100 -0.048 0.000 1.034 20 R CB 0.057 30.321 30.300 -0.059 0.000 1.179 20 R HN 0.756 nan 8.270 nan 0.000 0.561 21 G N 0.708 109.459 108.800 -0.082 0.000 2.148 21 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.254 21 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.254 21 G C 0.267 175.093 174.900 -0.125 0.000 0.981 21 G CA 0.781 45.833 45.100 -0.081 0.000 0.670 21 G HN 0.617 nan 8.290 nan 0.000 0.528 22 T N -3.085 111.333 114.554 -0.226 0.000 2.814 22 T HA 0.762 5.112 4.350 -0.000 0.000 0.284 22 T C 1.632 176.134 174.700 -0.330 0.000 0.998 22 T CA 0.420 62.302 62.100 -0.363 0.000 0.935 22 T CB 1.654 70.022 68.868 -0.833 0.000 1.167 22 T HN 1.221 nan 8.240 nan 0.000 0.545 23 A N -0.357 122.272 122.820 -0.319 0.000 2.081 23 A HA 0.312 4.631 4.320 -0.000 0.000 0.214 23 A C 0.555 178.090 177.584 -0.081 0.000 1.158 23 A CA 0.045 52.011 52.037 -0.119 0.000 0.724 23 A CB -0.744 18.265 19.000 0.015 0.000 0.826 23 A HN 0.853 nan 8.150 nan 0.000 0.463 24 Y N -1.021 119.292 120.300 0.023 0.000 2.419 24 Y HA 0.725 5.275 4.550 -0.000 0.000 0.328 24 Y C -2.917 172.999 175.900 0.027 0.000 1.162 24 Y CA -4.344 53.771 58.100 0.025 0.000 1.174 24 Y CB 0.375 38.849 38.460 0.022 0.000 1.228 24 Y HN -0.102 nan 8.280 nan 0.000 0.473 25 P HA 0.047 nan 4.420 nan 0.000 0.278 25 P C -0.965 176.404 177.300 0.114 0.000 1.238 25 P CA -0.133 63.085 63.100 0.196 0.000 0.794 25 P CB 1.414 33.201 31.700 0.144 0.000 0.955 26 D N 3.174 123.643 120.400 0.115 0.000 2.280 26 D HA 0.161 4.801 4.640 -0.000 0.000 0.243 26 D C -1.540 174.800 176.300 0.067 0.000 1.129 26 D CA -2.173 51.876 54.000 0.081 0.000 0.848 26 D CB 1.119 41.975 40.800 0.092 0.000 1.107 26 D HN 0.077 nan 8.370 nan 0.000 0.471 27 P HA -0.160 nan 4.420 nan 0.000 0.217 27 P C 1.552 178.867 177.300 0.026 0.000 1.148 27 P CA 0.571 63.685 63.100 0.024 0.000 0.828 27 P CB 0.411 32.113 31.700 0.003 0.000 0.783 28 V N -0.186 119.754 119.914 0.043 0.000 2.490 28 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 28 V C 2.640 178.822 176.094 0.146 0.000 1.061 28 V CA 1.993 64.327 62.300 0.056 0.000 1.064 28 V CB -1.178 30.700 31.823 0.092 0.000 0.670 28 V HN 0.242 nan 8.190 nan 0.000 0.461 29 Q N 0.020 119.916 119.800 0.159 0.000 2.083 29 Q HA -0.125 4.215 4.340 -0.000 0.000 0.198 29 Q C 2.260 178.356 176.000 0.160 0.000 0.969 29 Q CA 1.544 57.467 55.803 0.200 0.000 0.838 29 Q CB -0.249 28.567 28.738 0.130 0.000 0.900 29 Q HN 0.593 nan 8.270 nan 0.000 0.436 30 A N 0.863 123.739 122.820 0.094 0.000 1.972 30 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 30 A C 2.245 179.857 177.584 0.046 0.000 1.169 30 A CA 1.622 53.698 52.037 0.065 0.000 0.635 30 A CB -0.838 18.187 19.000 0.043 0.000 0.810 30 A HN 0.563 nan 8.150 nan 0.000 0.446 31 A N -1.179 121.645 122.820 0.005 0.000 1.898 31 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 31 A C 1.990 179.525 177.584 -0.082 0.000 1.181 31 A CA 1.335 53.324 52.037 -0.080 0.000 0.620 31 A CB -0.705 18.184 19.000 -0.184 0.000 0.819 31 A HN 0.483 nan 8.150 nan 0.000 0.442 32 F N -0.006 119.951 119.950 0.012 0.000 2.102 32 F HA -0.134 4.392 4.527 -0.000 0.000 0.298 32 F C 2.197 178.004 175.800 0.011 0.000 1.105 32 F CA 1.454 59.460 58.000 0.010 0.000 1.239 32 F CB -0.288 38.717 39.000 0.009 0.000 0.991 32 F HN 0.119 nan 8.300 nan 0.000 0.474 33 I N -0.147 120.545 120.570 0.203 0.000 2.127 33 I HA -0.367 3.803 4.170 -0.000 0.000 0.241 33 I C 2.674 178.840 176.117 0.081 0.000 1.075 33 I CA 1.342 62.713 61.300 0.117 0.000 1.334 33 I CB -0.811 37.242 38.000 0.088 0.000 1.040 33 I HN 0.120 nan 8.210 nan 0.000 0.405 34 A N 0.380 123.236 122.820 0.061 0.000 1.883 34 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 34 A C 2.185 179.789 177.584 0.034 0.000 1.186 34 A CA 1.810 53.871 52.037 0.039 0.000 0.624 34 A CB -0.723 18.290 19.000 0.022 0.000 0.822 34 A HN 0.472 nan 8.150 nan 0.000 0.444 35 E N -0.654 119.563 120.200 0.028 0.000 2.333 35 E HA -0.196 4.153 4.350 -0.000 0.000 0.198 35 E C 1.512 178.140 176.600 0.046 0.000 1.007 35 E CA 1.111 57.525 56.400 0.024 0.000 0.845 35 E CB -0.097 29.603 29.700 0.000 0.000 0.766 35 E HN 0.740 nan 8.360 nan 0.000 0.507 36 Q N -1.189 118.650 119.800 0.065 0.000 2.219 36 Q HA 0.227 4.567 4.340 -0.000 0.000 0.209 36 Q C 0.699 176.725 176.000 0.044 0.000 0.854 36 Q CA -0.025 55.814 55.803 0.060 0.000 0.960 36 Q CB 1.234 30.017 28.738 0.077 0.000 1.116 36 Q HN 0.102 nan 8.270 nan 0.000 0.500 37 A N -0.819 122.025 122.820 0.041 0.000 2.571 37 A HA 0.585 4.905 4.320 -0.000 0.000 0.274 37 A C 1.043 178.645 177.584 0.031 0.000 1.196 37 A CA 0.377 52.435 52.037 0.036 0.000 0.957 37 A CB 0.512 19.536 19.000 0.040 0.000 1.150 37 A HN 0.296 nan 8.150 nan 0.000 0.539 38 G N -1.561 107.254 108.800 0.026 0.000 2.367 38 G HA2 0.248 4.208 3.960 -0.000 0.000 0.181 38 G HA3 0.248 4.208 3.960 -0.000 0.000 0.181 38 G C 0.440 175.348 174.900 0.014 0.000 1.000 38 G CA -0.047 45.065 45.100 0.019 0.000 0.693 38 G HN 1.475 nan 8.290 nan 0.000 0.480 39 A N 0.682 123.512 122.820 0.015 0.000 2.401 39 A HA 0.576 4.895 4.320 -0.000 0.000 0.259 39 A C 0.808 178.398 177.584 0.010 0.000 1.103 39 A CA 0.593 52.636 52.037 0.010 0.000 0.789 39 A CB 0.328 19.333 19.000 0.008 0.000 1.035 39 A HN 0.160 nan 8.150 nan 0.000 0.491 40 D N 1.323 121.731 120.400 0.012 0.000 2.360 40 D HA 0.257 4.897 4.640 -0.000 0.000 0.210 40 D C 0.732 177.054 176.300 0.036 0.000 1.047 40 D CA 1.312 55.325 54.000 0.021 0.000 0.854 40 D CB 0.741 41.554 40.800 0.022 0.000 0.936 40 D HN 0.743 nan 8.370 nan 0.000 0.514 41 G N 0.176 108.994 108.800 0.030 0.000 2.576 41 G HA2 0.443 4.403 3.960 -0.000 0.000 0.290 41 G HA3 0.443 4.403 3.960 -0.000 0.000 0.290 41 G C -1.721 173.188 174.900 0.015 0.000 1.442 41 G CA -0.562 44.563 45.100 0.042 0.000 0.792 41 G HN -0.102 nan 8.290 nan 0.000 0.491 42 I N 0.753 121.329 120.570 0.011 0.000 2.509 42 I HA 0.570 4.739 4.170 -0.000 0.000 0.293 42 I C -0.089 176.025 176.117 -0.005 0.000 1.020 42 I CA -0.589 60.703 61.300 -0.012 0.000 1.088 42 I CB 1.682 39.658 38.000 -0.041 0.000 1.267 42 I HN 0.384 nan 8.210 nan 0.000 0.430 43 T N 5.495 120.035 114.554 -0.023 0.000 2.829 43 T HA 0.725 5.075 4.350 -0.000 0.000 0.280 43 T C -0.359 174.316 174.700 -0.042 0.000 0.999 43 T CA -0.579 61.502 62.100 -0.032 0.000 0.983 43 T CB 2.194 71.030 68.868 -0.053 0.000 0.968 43 T HN 0.450 nan 8.240 nan 0.000 0.446 44 V N 0.470 120.367 119.914 -0.029 0.000 2.808 44 V HA 0.542 4.662 4.120 -0.000 0.000 0.308 44 V C -0.946 175.179 176.094 0.052 0.000 1.099 44 V CA -1.028 61.263 62.300 -0.015 0.000 0.920 44 V CB 1.831 33.650 31.823 -0.006 0.000 1.014 44 V HN 1.065 nan 8.190 nan 0.000 0.425 45 H N 4.550 123.596 119.070 -0.040 0.000 2.623 45 H HA 0.507 5.063 4.556 -0.000 0.000 0.299 45 H C -0.738 174.638 175.328 0.080 0.000 1.052 45 H CA -0.893 55.161 56.048 0.010 0.000 1.231 45 H CB 1.451 31.221 29.762 0.012 0.000 1.389 45 H HN 0.822 nan 8.280 nan 0.000 0.469 46 L N 7.275 128.653 121.223 0.257 0.000 2.454 46 L HA 0.214 4.554 4.340 -0.000 0.000 0.284 46 L C -0.032 176.879 176.870 0.068 0.000 1.139 46 L CA -0.156 54.750 54.840 0.110 0.000 0.911 46 L CB -0.339 41.762 42.059 0.071 0.000 1.262 46 L HN 0.708 nan 8.230 nan 0.000 0.453 47 R N 2.636 123.040 120.500 -0.159 0.000 2.539 47 R HA 0.013 4.352 4.340 -0.000 0.000 0.275 47 R C 1.079 177.300 176.300 -0.132 0.000 1.077 47 R CA -0.364 55.574 56.100 -0.270 0.000 1.097 47 R CB 0.989 30.981 30.300 -0.514 0.000 1.018 47 R HN 0.577 nan 8.270 nan 0.000 0.483 48 E N 2.213 122.364 120.200 -0.082 0.000 2.130 48 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 48 E C 0.603 177.159 176.600 -0.074 0.000 0.998 48 E CA 1.832 58.200 56.400 -0.054 0.000 0.806 48 E CB 0.089 29.769 29.700 -0.033 0.000 0.738 48 E HN 0.684 nan 8.360 nan 0.000 0.459 49 D N -0.115 120.220 120.400 -0.108 0.000 2.336 49 D HA -0.087 4.553 4.640 -0.000 0.000 0.229 49 D C 0.014 176.236 176.300 -0.129 0.000 1.061 49 D CA -0.044 53.893 54.000 -0.106 0.000 0.875 49 D CB -0.293 40.439 40.800 -0.113 0.000 0.904 49 D HN -0.030 nan 8.370 nan 0.000 0.525 50 R N 0.617 121.030 120.500 -0.145 0.000 3.211 50 R HA -0.239 4.101 4.340 -0.000 0.000 0.240 50 R C 1.391 177.587 176.300 -0.173 0.000 0.915 50 R CA 0.655 56.670 56.100 -0.142 0.000 0.621 50 R CB -2.250 28.005 30.300 -0.074 0.000 1.008 50 R HN 0.344 nan 8.270 nan 0.000 0.471 51 R N 0.112 120.437 120.500 -0.292 0.000 2.094 51 R HA -0.265 4.075 4.340 -0.000 0.000 0.239 51 R C 1.332 177.516 176.300 -0.194 0.000 1.137 51 R CA 2.550 58.480 56.100 -0.284 0.000 0.943 51 R CB 0.010 30.049 30.300 -0.436 0.000 0.850 51 R HN 0.769 nan 8.270 nan 0.000 0.433 52 H N -1.668 117.352 119.070 -0.083 0.000 2.451 52 H HA 0.291 4.847 4.556 -0.000 0.000 0.240 52 H C 0.530 175.820 175.328 -0.065 0.000 1.071 52 H CA -0.643 55.364 56.048 -0.069 0.000 1.477 52 H CB -0.442 29.265 29.762 -0.091 0.000 1.376 52 H HN -0.092 nan 8.280 nan 0.000 0.549 53 I N 4.069 124.868 120.570 0.382 0.000 2.598 53 I HA 0.084 4.254 4.170 -0.000 0.000 0.284 53 I C 0.741 176.894 176.117 0.061 0.000 1.140 53 I CA 0.539 61.931 61.300 0.153 0.000 1.420 53 I CB 0.286 38.371 38.000 0.142 0.000 1.387 53 I HN 0.706 nan 8.210 nan 0.000 0.553 54 T N 1.690 116.261 114.554 0.029 0.000 2.922 54 T HA 0.331 4.680 4.350 -0.000 0.000 0.281 54 T C 0.850 175.553 174.700 0.006 0.000 1.005 54 T CA -0.730 61.374 62.100 0.006 0.000 0.982 54 T CB 1.708 70.576 68.868 -0.001 0.000 1.158 54 T HN 0.450 nan 8.240 nan 0.000 0.566 55 D N 0.373 120.773 120.400 -0.000 0.000 2.117 55 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 55 D C 2.253 178.554 176.300 0.003 0.000 0.987 55 D CA 1.327 55.328 54.000 0.001 0.000 0.829 55 D CB -0.206 40.593 40.800 -0.002 0.000 0.961 55 D HN 0.670 nan 8.370 nan 0.000 0.460 56 R N 1.393 121.895 120.500 0.003 0.000 2.096 56 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 56 R C 1.450 177.754 176.300 0.006 0.000 1.127 56 R CA 1.316 57.419 56.100 0.005 0.000 0.968 56 R CB -0.845 29.459 30.300 0.006 0.000 0.861 56 R HN -0.019 nan 8.270 nan 0.000 0.440 57 D N 0.657 121.061 120.400 0.007 0.000 2.103 57 D HA -0.136 4.504 4.640 -0.000 0.000 0.190 57 D C 2.043 178.343 176.300 -0.000 0.000 0.997 57 D CA 1.945 55.949 54.000 0.006 0.000 0.833 57 D CB -0.357 40.449 40.800 0.010 0.000 0.961 57 D HN 0.122 nan 8.370 nan 0.000 0.447 58 V N 0.923 120.838 119.914 0.003 0.000 2.287 58 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 58 V C 2.585 178.677 176.094 -0.004 0.000 1.053 58 V CA 1.922 64.222 62.300 -0.001 0.000 1.027 58 V CB -0.501 31.325 31.823 0.005 0.000 0.646 58 V HN 0.163 nan 8.190 nan 0.000 0.447 59 R N 0.009 120.509 120.500 -0.001 0.000 2.081 59 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 59 R C 2.199 178.499 176.300 -0.000 0.000 1.131 59 R CA 1.901 58.001 56.100 -0.000 0.000 0.960 59 R CB -0.270 30.031 30.300 0.002 0.000 0.856 59 R HN 0.490 nan 8.270 nan 0.000 0.436 60 I N 0.371 120.942 120.570 0.002 0.000 2.406 60 I HA -0.205 3.965 4.170 -0.000 0.000 0.249 60 I C 1.931 178.043 176.117 -0.010 0.000 1.122 60 I CA 0.321 61.624 61.300 0.006 0.000 1.431 60 I CB -0.151 37.859 38.000 0.018 0.000 1.087 60 I HN 0.190 nan 8.210 nan 0.000 0.424 61 L N 0.868 122.076 121.223 -0.025 0.000 2.046 61 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 61 L C 2.589 179.423 176.870 -0.060 0.000 1.077 61 L CA 1.714 56.518 54.840 -0.060 0.000 0.747 61 L CB -1.002 41.025 42.059 -0.053 0.000 0.896 61 L HN 0.128 nan 8.230 nan 0.000 0.432 62 R N -0.397 120.083 120.500 -0.034 0.000 2.170 62 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 62 R C 2.131 178.415 176.300 -0.028 0.000 1.145 62 R CA 1.537 57.620 56.100 -0.029 0.000 0.984 62 R CB -0.169 30.122 30.300 -0.016 0.000 0.869 62 R HN 0.540 nan 8.270 nan 0.000 0.455 63 Q N -1.860 117.928 119.800 -0.020 0.000 2.376 63 Q HA 0.029 4.368 4.340 -0.000 0.000 0.206 63 Q C 1.289 177.286 176.000 -0.004 0.000 0.921 63 Q CA 1.436 57.235 55.803 -0.006 0.000 0.911 63 Q CB 0.685 29.429 28.738 0.010 0.000 1.032 63 Q HN 0.528 nan 8.270 nan 0.000 0.510 64 T N -2.454 112.077 114.554 -0.039 0.000 2.990 64 T HA 0.246 4.595 4.350 -0.000 0.000 0.250 64 T C 0.734 175.272 174.700 -0.269 0.000 1.041 64 T CA -0.328 61.727 62.100 -0.076 0.000 1.010 64 T CB 0.061 68.887 68.868 -0.071 0.000 1.003 64 T HN -0.027 nan 8.240 nan 0.000 0.499 65 L N 2.508 123.596 121.223 -0.226 0.000 2.490 65 L HA 0.186 4.526 4.340 -0.000 0.000 0.274 65 L C 1.378 178.157 176.870 -0.152 0.000 1.201 65 L CA 0.225 54.922 54.840 -0.238 0.000 0.869 65 L CB 0.490 42.463 42.059 -0.143 0.000 1.123 65 L HN 0.220 nan 8.230 nan 0.000 0.484 66 D N -0.218 120.099 120.400 -0.139 0.000 2.366 66 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 66 D C 1.346 177.619 176.300 -0.046 0.000 1.022 66 D CA 0.910 54.884 54.000 -0.042 0.000 0.868 66 D CB 0.544 41.358 40.800 0.025 0.000 0.953 66 D HN 0.743 nan 8.370 nan 0.000 0.514 67 T N -2.383 112.133 114.554 -0.064 0.000 2.947 67 T HA 0.451 4.800 4.350 -0.000 0.000 0.180 67 T C -0.046 174.605 174.700 -0.082 0.000 0.750 67 T CA -0.405 61.660 62.100 -0.058 0.000 1.687 67 T CB 0.307 69.156 68.868 -0.031 0.000 2.488 67 T HN 0.063 nan 8.240 nan 0.000 0.417 68 R N -0.367 120.101 120.500 -0.053 0.000 2.663 68 R HA 0.652 4.992 4.340 -0.000 0.000 0.267 68 R C -1.166 175.153 176.300 0.031 0.000 1.038 68 R CA -0.774 55.301 56.100 -0.043 0.000 0.886 68 R CB 0.880 31.103 30.300 -0.129 0.000 1.249 68 R HN 0.631 nan 8.270 nan 0.000 0.463 69 M N 1.950 121.573 119.600 0.039 0.000 2.277 69 M HA 0.437 4.916 4.480 -0.000 0.000 0.350 69 M C -0.879 175.497 176.300 0.126 0.000 1.180 69 M CA -0.390 54.941 55.300 0.053 0.000 1.103 69 M CB 1.269 33.878 32.600 0.016 0.000 1.577 69 M HN 0.775 nan 8.290 nan 0.000 0.459 70 N N 5.618 124.385 118.700 0.112 0.000 2.569 70 N HA 0.291 5.031 4.740 -0.000 0.000 0.254 70 N C -1.980 173.549 175.510 0.031 0.000 1.004 70 N CA -0.419 52.707 53.050 0.127 0.000 0.904 70 N CB 0.899 39.428 38.487 0.071 0.000 1.165 70 N HN 0.853 nan 8.380 nan 0.000 0.513 71 L N 2.481 123.719 121.223 0.024 0.000 2.315 71 L HA 0.335 4.675 4.340 -0.000 0.000 0.283 71 L C -0.038 176.803 176.870 -0.048 0.000 1.089 71 L CA -0.303 54.534 54.840 -0.005 0.000 0.833 71 L CB 0.391 42.452 42.059 0.003 0.000 1.170 71 L HN 0.529 nan 8.230 nan 0.000 0.442 72 E N 6.864 127.011 120.200 -0.089 0.000 2.249 72 E HA 0.494 4.844 4.350 -0.000 0.000 0.280 72 E C -0.592 175.878 176.600 -0.216 0.000 1.016 72 E CA -0.312 55.947 56.400 -0.234 0.000 0.830 72 E CB 1.600 31.055 29.700 -0.408 0.000 1.081 72 E HN 0.560 nan 8.360 nan 0.000 0.395 73 M N -0.362 119.104 119.600 -0.223 0.000 2.732 73 M HA 0.663 5.143 4.480 -0.000 0.000 0.272 73 M C -1.462 174.802 176.300 -0.060 0.000 1.203 73 M CA -1.099 54.155 55.300 -0.075 0.000 0.841 73 M CB 1.505 34.101 32.600 -0.008 0.000 1.685 73 M HN 0.366 nan 8.290 nan 0.000 0.492 74 A N 1.075 123.909 122.820 0.023 0.000 2.286 74 A HA 0.687 5.007 4.320 -0.000 0.000 0.286 74 A C -0.176 177.415 177.584 0.011 0.000 1.097 74 A CA -0.740 51.310 52.037 0.022 0.000 0.821 74 A CB 0.753 19.782 19.000 0.049 0.000 1.076 74 A HN 0.723 nan 8.150 nan 0.000 0.490 75 V N 2.661 122.581 119.914 0.010 0.000 2.326 75 V HA 0.404 4.524 4.120 -0.000 0.000 0.249 75 V C 0.658 176.757 176.094 0.008 0.000 1.114 75 V CA 0.637 62.941 62.300 0.008 0.000 1.028 75 V CB -0.821 31.008 31.823 0.009 0.000 1.170 75 V HN 1.079 nan 8.190 nan 0.000 0.494 76 T N -0.252 114.306 114.554 0.007 0.000 2.864 76 T HA 0.418 4.768 4.350 -0.000 0.000 0.299 76 T C 0.616 175.318 174.700 0.003 0.000 1.166 76 T CA -0.689 61.415 62.100 0.006 0.000 1.007 76 T CB 2.348 71.220 68.868 0.006 0.000 1.219 76 T HN 0.236 nan 8.240 nan 0.000 0.506 77 E N 0.417 120.618 120.200 0.002 0.000 2.150 77 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 77 E C 1.693 178.293 176.600 0.000 0.000 0.985 77 E CA 1.244 57.644 56.400 0.001 0.000 0.814 77 E CB -0.032 29.668 29.700 0.000 0.000 0.752 77 E HN 0.886 nan 8.360 nan 0.000 0.466 78 E N 0.042 120.243 120.200 0.000 0.000 2.017 78 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 78 E C 1.985 178.586 176.600 0.001 0.000 0.997 78 E CA 1.112 57.512 56.400 -0.000 0.000 0.804 78 E CB 0.058 29.757 29.700 -0.001 0.000 0.757 78 E HN 0.066 nan 8.360 nan 0.000 0.448 79 M N 0.588 120.190 119.600 0.004 0.000 2.080 79 M HA -0.156 4.323 4.480 -0.000 0.000 0.260 79 M C 2.529 178.830 176.300 0.002 0.000 1.068 79 M CA 1.270 56.574 55.300 0.006 0.000 1.109 79 M CB -1.100 31.506 32.600 0.011 0.000 1.342 79 M HN 0.241 nan 8.290 nan 0.000 0.405 80 L N -0.333 120.891 121.223 0.001 0.000 2.042 80 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 80 L C 2.698 179.566 176.870 -0.003 0.000 1.076 80 L CA 1.289 56.128 54.840 -0.002 0.000 0.749 80 L CB -0.944 41.115 42.059 -0.001 0.000 0.893 80 L HN 0.289 nan 8.230 nan 0.000 0.432 81 A N 0.154 122.973 122.820 -0.002 0.000 1.933 81 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 81 A C 2.206 179.789 177.584 -0.003 0.000 1.175 81 A CA 1.451 53.486 52.037 -0.003 0.000 0.628 81 A CB -0.588 18.411 19.000 -0.002 0.000 0.814 81 A HN 0.351 nan 8.150 nan 0.000 0.444 82 I N -0.339 120.230 120.570 -0.001 0.000 2.142 82 I HA -0.275 3.894 4.170 -0.000 0.000 0.240 82 I C 3.025 179.141 176.117 -0.003 0.000 1.078 82 I CA 1.080 62.379 61.300 -0.001 0.000 1.343 82 I CB -0.438 37.563 38.000 0.002 0.000 1.046 82 I HN 0.358 nan 8.210 nan 0.000 0.405 83 A N 0.518 123.336 122.820 -0.003 0.000 1.908 83 A HA -0.180 4.139 4.320 -0.000 0.000 0.218 83 A C 2.416 179.994 177.584 -0.010 0.000 1.181 83 A CA 2.007 54.040 52.037 -0.007 0.000 0.627 83 A CB -1.064 17.931 19.000 -0.008 0.000 0.818 83 A HN 0.264 nan 8.150 nan 0.000 0.445 84 V N 0.191 120.099 119.914 -0.009 0.000 2.407 84 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 84 V C 2.621 178.709 176.094 -0.010 0.000 1.055 84 V CA 2.452 64.746 62.300 -0.011 0.000 1.049 84 V CB -0.715 31.103 31.823 -0.009 0.000 0.662 84 V HN 0.787 nan 8.190 nan 0.000 0.455 85 E N 0.581 120.776 120.200 -0.007 0.000 2.072 85 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 85 E C 2.119 178.715 176.600 -0.007 0.000 0.982 85 E CA 2.040 58.436 56.400 -0.006 0.000 0.803 85 E CB -0.548 29.149 29.700 -0.004 0.000 0.755 85 E HN 0.514 nan 8.360 nan 0.000 0.453 86 T N 0.094 114.644 114.554 -0.007 0.000 2.904 86 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 86 T C 0.295 174.989 174.700 -0.010 0.000 1.059 86 T CA 1.024 63.120 62.100 -0.007 0.000 1.137 86 T CB -0.205 68.660 68.868 -0.005 0.000 0.879 86 T HN 0.133 nan 8.240 nan 0.000 0.467 87 K N 0.875 121.267 120.400 -0.014 0.000 3.244 87 K HA -0.106 4.214 4.320 -0.000 0.000 0.270 87 K C -2.675 173.913 176.600 -0.021 0.000 1.016 87 K CA 0.221 56.496 56.287 -0.020 0.000 0.754 87 K CB -1.088 31.402 32.500 -0.017 0.000 1.326 87 K HN 0.369 nan 8.250 nan 0.000 0.465 88 P HA -0.035 nan 4.420 nan 0.000 0.272 88 P C 0.416 177.692 177.300 -0.039 0.000 1.240 88 P CA 0.005 63.099 63.100 -0.010 0.000 0.791 88 P CB 0.871 32.572 31.700 0.001 0.000 0.978 89 H N 0.949 119.925 119.070 -0.157 0.000 2.363 89 H HA 0.128 4.684 4.556 -0.000 0.000 0.301 89 H C 0.004 175.054 175.328 -0.464 0.000 1.074 89 H CA 1.356 57.200 56.048 -0.340 0.000 1.354 89 H CB -0.233 29.262 29.762 -0.444 0.000 1.397 89 H HN 0.289 nan 8.280 nan 0.000 0.516 90 F N -1.149 118.737 119.950 -0.108 0.000 2.538 90 F HA 0.444 4.971 4.527 -0.001 0.000 0.325 90 F C -0.631 175.086 175.800 -0.137 0.000 1.066 90 F CA -1.014 56.868 58.000 -0.196 0.000 0.946 90 F CB 1.734 40.623 39.000 -0.184 0.000 1.199 90 F HN -0.050 nan 8.300 nan 0.000 0.473 91 C N 2.252 121.604 119.300 0.087 0.000 2.481 91 C HA 0.605 5.065 4.460 -0.000 0.000 0.324 91 C C -1.007 173.971 174.990 -0.020 0.000 1.170 91 C CA -1.017 58.007 59.018 0.011 0.000 1.361 91 C CB 0.422 28.159 27.740 -0.006 0.000 1.977 91 C HN 0.927 nan 8.230 nan 0.000 0.459 92 C N 7.681 126.947 119.300 -0.057 0.000 2.316 92 C HA 0.619 5.079 4.460 -0.000 0.000 0.324 92 C C -0.423 174.517 174.990 -0.082 0.000 1.226 92 C CA -0.612 58.363 59.018 -0.072 0.000 1.450 92 C CB -0.824 26.845 27.740 -0.117 0.000 2.123 92 C HN 0.852 nan 8.230 nan 0.000 0.454 93 L N 7.391 128.596 121.223 -0.031 0.000 2.313 93 L HA 0.590 4.930 4.340 -0.000 0.000 0.282 93 L C 0.343 177.209 176.870 -0.007 0.000 1.092 93 L CA -0.088 54.736 54.840 -0.027 0.000 0.831 93 L CB 0.727 42.787 42.059 0.003 0.000 1.159 93 L HN 0.634 nan 8.230 nan 0.000 0.442 94 V N 1.877 121.753 119.914 -0.063 0.000 3.001 94 V HA 0.714 4.833 4.120 -0.000 0.000 0.314 94 V C -2.584 173.514 176.094 0.007 0.000 1.099 94 V CA -2.297 59.984 62.300 -0.031 0.000 0.989 94 V CB 1.905 33.570 31.823 -0.264 0.000 1.040 94 V HN 0.528 nan 8.190 nan 0.000 0.434 95 P HA 0.453 nan 4.420 nan 0.000 0.279 95 P C -0.892 176.438 177.300 0.050 0.000 1.239 95 P CA 0.032 63.165 63.100 0.055 0.000 0.789 95 P CB 1.268 33.012 31.700 0.073 0.000 0.933 96 E N 1.353 121.582 120.200 0.048 0.000 2.292 96 E HA 0.331 4.681 4.350 -0.000 0.000 0.272 96 E C -0.864 175.754 176.600 0.029 0.000 0.881 96 E CA -0.881 55.548 56.400 0.050 0.000 0.754 96 E CB 2.448 32.186 29.700 0.063 0.000 1.201 96 E HN 0.337 nan 8.360 nan 0.000 0.425 97 K N 2.889 123.301 120.400 0.019 0.000 2.316 97 K HA 0.310 4.629 4.320 -0.000 0.000 0.251 97 K C 0.726 177.320 176.600 -0.010 0.000 0.934 97 K CA -0.507 55.785 56.287 0.008 0.000 0.802 97 K CB 1.479 33.987 32.500 0.014 0.000 1.171 97 K HN 0.496 nan 8.250 nan 0.000 0.426 98 R N 2.136 122.626 120.500 -0.017 0.000 2.117 98 R HA -0.162 4.178 4.340 -0.000 0.000 0.243 98 R C 0.503 176.778 176.300 -0.041 0.000 1.143 98 R CA 1.992 58.072 56.100 -0.034 0.000 0.968 98 R CB 0.163 30.446 30.300 -0.028 0.000 0.863 98 R HN 0.671 nan 8.270 nan 0.000 0.444 99 Q N 0.597 120.382 119.800 -0.025 0.000 2.182 99 Q HA 0.063 4.403 4.340 -0.000 0.000 0.270 99 Q C -0.911 175.082 176.000 -0.011 0.000 0.861 99 Q CA -0.271 55.518 55.803 -0.023 0.000 1.098 99 Q CB 1.135 29.863 28.738 -0.015 0.000 1.188 99 Q HN 0.436 nan 8.270 nan 0.000 0.464 100 E N -0.842 119.354 120.200 -0.007 0.000 2.373 100 E HA 0.106 4.455 4.350 -0.000 0.000 0.263 100 E C 0.603 177.212 176.600 0.014 0.000 1.073 100 E CA -0.439 55.968 56.400 0.012 0.000 0.894 100 E CB 1.301 31.015 29.700 0.023 0.000 1.008 100 E HN -0.144 nan 8.360 nan 0.000 0.420 101 V N 1.595 121.527 119.914 0.030 0.000 2.295 101 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 101 V C 1.318 177.448 176.094 0.060 0.000 1.049 101 V CA 2.175 64.497 62.300 0.036 0.000 1.024 101 V CB -0.502 31.341 31.823 0.033 0.000 0.648 101 V HN 0.961 nan 8.190 nan 0.000 0.447 102 T N -2.897 111.705 114.554 0.081 0.000 2.661 102 T HA 0.242 4.592 4.350 -0.000 0.000 0.305 102 T C -0.855 173.904 174.700 0.099 0.000 1.535 102 T CA -0.086 62.083 62.100 0.114 0.000 1.000 102 T CB 1.387 70.375 68.868 0.200 0.000 1.811 102 T HN 0.183 nan 8.240 nan 0.000 0.471 103 T N 1.891 116.468 114.554 0.038 0.000 2.889 103 T HA 0.512 4.862 4.350 -0.000 0.000 0.291 103 T C 0.448 175.247 174.700 0.165 0.000 0.995 103 T CA -0.237 61.837 62.100 -0.044 0.000 1.092 103 T CB 1.110 69.760 68.868 -0.363 0.000 0.954 103 T HN 0.624 nan 8.240 nan 0.000 0.506 104 E N 0.114 120.416 120.200 0.169 0.000 2.673 104 E HA 0.195 4.545 4.350 -0.000 0.000 0.215 104 E C 0.494 177.281 176.600 0.312 0.000 0.935 104 E CA -0.315 56.282 56.400 0.329 0.000 1.341 104 E CB 0.967 30.823 29.700 0.261 0.000 1.277 104 E HN 0.732 nan 8.360 nan 0.000 0.667 105 G N 0.758 109.658 108.800 0.166 0.000 2.557 105 G HA2 0.528 4.488 3.960 -0.000 0.000 0.310 105 G HA3 0.528 4.488 3.960 -0.000 0.000 0.310 105 G C 0.311 175.246 174.900 0.059 0.000 1.328 105 G CA -0.155 45.026 45.100 0.134 0.000 0.945 105 G HN 0.098 nan 8.290 nan 0.000 0.494 106 G N 0.499 109.294 108.800 -0.009 0.000 2.846 106 G HA2 0.283 4.243 3.960 -0.000 0.000 0.257 106 G HA3 0.283 4.243 3.960 -0.000 0.000 0.257 106 G C 0.133 175.008 174.900 -0.042 0.000 1.253 106 G CA -0.279 44.693 45.100 -0.213 0.000 0.918 106 G HN 0.795 nan 8.290 nan 0.000 0.597 107 L N -0.331 120.870 121.223 -0.036 0.000 2.380 107 L HA 0.290 4.630 4.340 -0.000 0.000 0.273 107 L C 0.173 177.044 176.870 0.003 0.000 1.138 107 L CA -0.505 54.349 54.840 0.024 0.000 0.832 107 L CB 1.356 43.443 42.059 0.047 0.000 1.124 107 L HN 0.464 nan 8.230 nan 0.000 0.454 108 D N 3.769 124.177 120.400 0.014 0.000 2.483 108 D HA 0.108 4.748 4.640 -0.000 0.000 0.220 108 D C 0.802 177.109 176.300 0.011 0.000 1.173 108 D CA -0.038 53.968 54.000 0.010 0.000 0.964 108 D CB 0.509 41.317 40.800 0.014 0.000 1.046 108 D HN 0.391 nan 8.370 nan 0.000 0.517 109 V N 3.357 123.276 119.914 0.009 0.000 2.346 109 V HA -0.096 4.024 4.120 -0.000 0.000 0.244 109 V C 2.540 178.641 176.094 0.012 0.000 1.037 109 V CA 1.505 63.812 62.300 0.011 0.000 1.029 109 V CB -0.761 31.069 31.823 0.012 0.000 0.663 109 V HN 0.593 nan 8.190 nan 0.000 0.454 110 A N 0.662 123.489 122.820 0.012 0.000 2.076 110 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 110 A C 2.181 179.771 177.584 0.010 0.000 1.160 110 A CA 1.878 53.923 52.037 0.012 0.000 0.653 110 A CB -0.808 18.200 19.000 0.013 0.000 0.801 110 A HN 0.576 nan 8.150 nan 0.000 0.455 111 G N -1.911 106.895 108.800 0.010 0.000 2.887 111 G HA2 0.245 4.205 3.960 -0.000 0.000 0.211 111 G HA3 0.245 4.205 3.960 -0.000 0.000 0.211 111 G C 0.820 175.726 174.900 0.009 0.000 1.152 111 G CA 0.314 45.420 45.100 0.009 0.000 0.769 111 G HN 0.594 nan 8.290 nan 0.000 0.541 112 Q N -0.219 119.587 119.800 0.010 0.000 2.139 112 Q HA 0.260 4.600 4.340 -0.000 0.000 0.301 112 Q C 1.305 177.311 176.000 0.009 0.000 0.874 112 Q CA -0.462 55.346 55.803 0.009 0.000 1.116 112 Q CB 0.730 29.475 28.738 0.011 0.000 1.278 112 Q HN 0.252 nan 8.270 nan 0.000 0.426 113 R N 0.596 121.101 120.500 0.009 0.000 2.140 113 R HA -0.205 4.135 4.340 -0.000 0.000 0.250 113 R C 0.997 177.301 176.300 0.007 0.000 1.150 113 R CA 1.771 57.877 56.100 0.008 0.000 0.966 113 R CB -0.057 30.248 30.300 0.008 0.000 0.869 113 R HN 0.285 nan 8.270 nan 0.000 0.445 114 D N 0.080 120.483 120.400 0.006 0.000 2.149 114 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 114 D C 1.721 178.024 176.300 0.005 0.000 0.972 114 D CA 0.877 54.880 54.000 0.005 0.000 0.835 114 D CB -0.048 40.755 40.800 0.004 0.000 0.966 114 D HN 0.190 nan 8.370 nan 0.000 0.476 115 K N 0.183 120.586 120.400 0.006 0.000 2.026 115 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 115 K C 1.936 178.540 176.600 0.007 0.000 1.048 115 K CA 0.948 57.239 56.287 0.006 0.000 0.929 115 K CB 0.067 32.572 32.500 0.007 0.000 0.713 115 K HN -0.046 nan 8.250 nan 0.000 0.439 116 M N 0.623 120.228 119.600 0.009 0.000 2.117 116 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 116 M C 2.201 178.506 176.300 0.008 0.000 1.065 116 M CA 1.419 56.725 55.300 0.010 0.000 1.114 116 M CB -1.152 31.455 32.600 0.012 0.000 1.361 116 M HN 0.209 nan 8.290 nan 0.000 0.408 117 R N 0.415 120.919 120.500 0.007 0.000 2.105 117 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 117 R C 1.535 177.838 176.300 0.004 0.000 1.135 117 R CA 2.033 58.136 56.100 0.005 0.000 0.967 117 R CB -0.160 30.142 30.300 0.004 0.000 0.861 117 R HN 0.346 nan 8.270 nan 0.000 0.442 118 D N -0.517 119.886 120.400 0.004 0.000 2.097 118 D HA -0.071 4.569 4.640 -0.000 0.000 0.197 118 D C 1.777 178.079 176.300 0.002 0.000 0.984 118 D CA 1.479 55.481 54.000 0.003 0.000 0.826 118 D CB 0.014 40.816 40.800 0.002 0.000 0.973 118 D HN 0.355 nan 8.370 nan 0.000 0.460 119 A N -0.045 122.777 122.820 0.004 0.000 1.865 119 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 119 A C 2.391 179.977 177.584 0.004 0.000 1.191 119 A CA 1.445 53.484 52.037 0.003 0.000 0.623 119 A CB -1.099 17.904 19.000 0.005 0.000 0.826 119 A HN 0.417 nan 8.150 nan 0.000 0.444 120 C N -0.623 118.681 119.300 0.007 0.000 2.413 120 C HA -0.088 4.372 4.460 -0.000 0.000 0.276 120 C C 2.761 177.754 174.990 0.005 0.000 1.236 120 C CA 1.624 60.647 59.018 0.009 0.000 1.735 120 C CB -0.881 26.867 27.740 0.013 0.000 2.031 120 C HN 0.759 nan 8.230 nan 0.000 0.474 121 K N 1.706 122.108 120.400 0.003 0.000 2.057 121 K HA -0.152 4.167 4.320 -0.000 0.000 0.206 121 K C 2.106 178.705 176.600 -0.003 0.000 1.050 121 K CA 1.702 57.989 56.287 -0.000 0.000 0.935 121 K CB -0.482 32.017 32.500 -0.000 0.000 0.715 121 K HN 0.354 nan 8.250 nan 0.000 0.439 122 R N 0.459 120.958 120.500 -0.002 0.000 2.070 122 R HA -0.002 4.337 4.340 -0.000 0.000 0.233 122 R C 2.162 178.457 176.300 -0.007 0.000 1.137 122 R CA 1.932 58.029 56.100 -0.004 0.000 0.945 122 R CB -0.712 29.586 30.300 -0.003 0.000 0.845 122 R HN 0.328 nan 8.270 nan 0.000 0.430 123 L N -0.071 121.148 121.223 -0.007 0.000 2.056 123 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 123 L C 2.619 179.478 176.870 -0.019 0.000 1.078 123 L CA 1.228 56.060 54.840 -0.013 0.000 0.749 123 L CB -0.655 41.397 42.059 -0.011 0.000 0.901 123 L HN 0.361 nan 8.230 nan 0.000 0.433 124 A N 0.078 122.890 122.820 -0.013 0.000 1.902 124 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 124 A C 1.892 179.466 177.584 -0.018 0.000 1.181 124 A CA 2.051 54.078 52.037 -0.016 0.000 0.623 124 A CB -0.601 18.396 19.000 -0.006 0.000 0.818 124 A HN 0.350 nan 8.150 nan 0.000 0.443 125 D N 0.208 120.601 120.400 -0.013 0.000 2.158 125 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 125 D C 1.886 178.177 176.300 -0.015 0.000 0.995 125 D CA 1.606 55.599 54.000 -0.012 0.000 0.846 125 D CB -0.344 40.451 40.800 -0.009 0.000 0.941 125 D HN 0.460 nan 8.370 nan 0.000 0.456 126 A N -0.522 122.287 122.820 -0.018 0.000 2.235 126 A HA 0.402 4.721 4.320 -0.000 0.000 0.208 126 A C 1.664 179.230 177.584 -0.030 0.000 1.172 126 A CA 0.982 53.006 52.037 -0.021 0.000 0.786 126 A CB -0.409 18.579 19.000 -0.020 0.000 0.804 126 A HN 0.267 nan 8.150 nan 0.000 0.479 127 G N -0.814 107.964 108.800 -0.036 0.000 2.160 127 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.244 127 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.244 127 G C -0.048 174.797 174.900 -0.091 0.000 1.022 127 G CA 0.302 45.371 45.100 -0.051 0.000 0.741 127 G HN 0.492 nan 8.290 nan 0.000 0.508 128 I N 0.317 120.834 120.570 -0.088 0.000 2.377 128 I HA 0.297 4.467 4.170 -0.000 0.000 0.293 128 I C 0.584 176.628 176.117 -0.121 0.000 0.987 128 I CA -0.673 60.551 61.300 -0.127 0.000 1.185 128 I CB 1.545 39.499 38.000 -0.076 0.000 1.341 128 I HN 0.068 nan 8.210 nan 0.000 0.455 129 Q N 4.798 124.478 119.800 -0.201 0.000 2.314 129 Q HA 0.368 4.708 4.340 -0.000 0.000 0.257 129 Q C -0.850 175.169 176.000 0.031 0.000 0.975 129 Q CA -0.461 55.301 55.803 -0.069 0.000 0.933 129 Q CB 1.996 30.668 28.738 -0.111 0.000 1.195 129 Q HN 0.423 nan 8.270 nan 0.000 0.426 130 V N 2.123 122.073 119.914 0.061 0.000 2.509 130 V HA 0.348 4.468 4.120 -0.000 0.000 0.284 130 V C -0.013 176.134 176.094 0.088 0.000 1.047 130 V CA -0.285 62.048 62.300 0.054 0.000 0.952 130 V CB 1.695 33.542 31.823 0.040 0.000 0.988 130 V HN 0.703 nan 8.190 nan 0.000 0.469 131 S N 5.007 120.729 115.700 0.036 0.000 2.532 131 S HA 0.696 5.166 4.470 -0.000 0.000 0.299 131 S C -1.065 173.567 174.600 0.054 0.000 1.105 131 S CA -0.679 57.555 58.200 0.056 0.000 1.018 131 S CB 0.899 64.062 63.200 -0.062 0.000 1.021 131 S HN 0.556 nan 8.310 nan 0.000 0.483 132 L N 4.875 126.144 121.223 0.078 0.000 2.272 132 L HA 0.498 4.838 4.340 -0.000 0.000 0.289 132 L C -0.393 176.540 176.870 0.105 0.000 1.032 132 L CA -0.728 54.156 54.840 0.073 0.000 0.810 132 L CB 1.030 43.118 42.059 0.048 0.000 1.205 132 L HN 0.724 nan 8.230 nan 0.000 0.422 133 F N 6.502 126.427 119.950 -0.041 0.000 2.462 133 F HA 0.431 4.957 4.527 -0.000 0.000 0.360 133 F C 0.197 175.985 175.800 -0.019 0.000 1.134 133 F CA -0.466 57.506 58.000 -0.047 0.000 1.148 133 F CB 0.218 39.151 39.000 -0.112 0.000 1.147 133 F HN 0.348 nan 8.300 nan 0.000 0.550 134 I N 1.942 122.258 120.570 -0.423 0.000 3.239 134 I HA 0.545 4.714 4.170 -0.000 0.000 0.314 134 I C -1.055 174.859 176.117 -0.337 0.000 1.126 134 I CA -1.239 59.857 61.300 -0.340 0.000 0.973 134 I CB 1.786 39.713 38.000 -0.121 0.000 1.252 134 I HN 0.194 nan 8.210 nan 0.000 0.463 135 D N 1.954 122.248 120.400 -0.178 0.000 2.329 135 D HA 0.296 4.936 4.640 -0.000 0.000 0.246 135 D C 0.123 176.386 176.300 -0.061 0.000 1.111 135 D CA -0.179 53.766 54.000 -0.092 0.000 0.941 135 D CB 1.799 42.576 40.800 -0.038 0.000 1.169 135 D HN 0.747 nan 8.370 nan 0.000 0.441 136 A N 1.796 124.587 122.820 -0.048 0.000 3.076 136 A HA 0.022 4.342 4.320 -0.000 0.000 0.269 136 A C 0.114 177.671 177.584 -0.046 0.000 1.916 136 A CA 0.208 52.224 52.037 -0.036 0.000 1.492 136 A CB -0.517 18.461 19.000 -0.038 0.000 1.000 136 A HN 0.394 nan 8.150 nan 0.000 0.615 137 D N 0.906 121.283 120.400 -0.040 0.000 2.696 137 D HA 0.161 4.801 4.640 -0.000 0.000 0.251 137 D C 0.455 176.725 176.300 -0.049 0.000 1.188 137 D CA -0.330 53.637 54.000 -0.055 0.000 0.876 137 D CB 1.064 41.841 40.800 -0.038 0.000 1.334 137 D HN 0.455 nan 8.370 nan 0.000 0.540 138 E N 2.109 122.221 120.200 -0.146 0.000 2.118 138 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 138 E C 1.390 178.003 176.600 0.023 0.000 0.992 138 E CA 0.991 57.279 56.400 -0.187 0.000 0.804 138 E CB 0.324 29.689 29.700 -0.559 0.000 0.741 138 E HN 0.630 nan 8.360 nan 0.000 0.458 139 E N 0.638 120.831 120.200 -0.011 0.000 2.051 139 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 139 E C 2.115 178.740 176.600 0.041 0.000 0.991 139 E CA 0.946 57.359 56.400 0.021 0.000 0.799 139 E CB 0.190 29.889 29.700 -0.001 0.000 0.748 139 E HN 0.144 nan 8.360 nan 0.000 0.449 140 Q N 0.174 119.990 119.800 0.027 0.000 2.167 140 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 140 Q C 2.326 178.355 176.000 0.049 0.000 0.970 140 Q CA 0.981 56.798 55.803 0.025 0.000 0.855 140 Q CB -0.146 28.591 28.738 -0.001 0.000 0.911 140 Q HN 0.472 nan 8.270 nan 0.000 0.438 141 I N 0.541 121.169 120.570 0.097 0.000 2.286 141 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 141 I C 2.204 178.390 176.117 0.115 0.000 1.104 141 I CA 1.035 62.415 61.300 0.134 0.000 1.397 141 I CB -0.169 37.997 38.000 0.276 0.000 1.072 141 I HN 0.107 nan 8.210 nan 0.000 0.417 142 K N 0.973 121.475 120.400 0.171 0.000 2.097 142 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 142 K C 2.256 178.883 176.600 0.046 0.000 1.049 142 K CA 1.477 57.826 56.287 0.103 0.000 0.933 142 K CB -0.251 32.335 32.500 0.143 0.000 0.717 142 K HN 0.316 nan 8.250 nan 0.000 0.442 143 A N 1.504 124.352 122.820 0.047 0.000 1.898 143 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 143 A C 2.368 179.963 177.584 0.018 0.000 1.181 143 A CA 1.693 53.746 52.037 0.027 0.000 0.620 143 A CB -0.574 18.441 19.000 0.025 0.000 0.819 143 A HN 0.318 nan 8.150 nan 0.000 0.442 144 A N -0.146 122.686 122.820 0.020 0.000 1.930 144 A HA 0.195 4.515 4.320 -0.000 0.000 0.217 144 A C 2.474 180.059 177.584 0.001 0.000 1.175 144 A CA 1.971 54.016 52.037 0.014 0.000 0.627 144 A CB -0.909 18.102 19.000 0.018 0.000 0.815 144 A HN 0.963 nan 8.150 nan 0.000 0.443 145 A N -0.359 122.454 122.820 -0.012 0.000 1.855 145 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 145 A C 2.092 179.662 177.584 -0.024 0.000 1.191 145 A CA 1.706 53.722 52.037 -0.034 0.000 0.613 145 A CB -0.557 18.403 19.000 -0.066 0.000 0.829 145 A HN 0.563 nan 8.150 nan 0.000 0.442 146 E N 0.095 120.287 120.200 -0.013 0.000 2.085 146 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 146 E C 1.851 178.448 176.600 -0.005 0.000 0.994 146 E CA 1.666 58.061 56.400 -0.008 0.000 0.801 146 E CB -0.242 29.458 29.700 0.000 0.000 0.743 146 E HN 0.269 nan 8.360 nan 0.000 0.453 147 V N -0.139 119.775 119.914 -0.000 0.000 3.078 147 V HA -0.093 4.027 4.120 -0.000 0.000 0.265 147 V C 1.648 177.743 176.094 0.002 0.000 1.122 147 V CA 1.587 63.888 62.300 0.003 0.000 1.141 147 V CB -0.089 31.738 31.823 0.007 0.000 0.735 147 V HN 0.658 nan 8.190 nan 0.000 0.498 148 G N -0.875 107.923 108.800 -0.002 0.000 2.232 148 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.226 148 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.226 148 G C 0.429 175.333 174.900 0.007 0.000 0.996 148 G CA 0.077 45.176 45.100 -0.001 0.000 0.626 148 G HN 1.256 nan 8.290 nan 0.000 0.509 149 A N 1.460 124.290 122.820 0.016 0.000 2.546 149 A HA 0.538 4.858 4.320 -0.000 0.000 0.243 149 A C 0.063 177.671 177.584 0.039 0.000 1.063 149 A CA 0.389 52.449 52.037 0.039 0.000 0.757 149 A CB 0.427 19.454 19.000 0.046 0.000 0.991 149 A HN 0.242 nan 8.150 nan 0.000 0.503 150 P HA 0.092 nan 4.420 nan 0.000 0.230 150 P C -0.169 177.121 177.300 -0.017 0.000 1.168 150 P CA 0.856 63.983 63.100 0.043 0.000 0.793 150 P CB 0.198 31.973 31.700 0.124 0.000 0.851 151 F N 0.539 120.463 119.950 -0.042 0.000 2.577 151 F HA 0.503 5.030 4.527 -0.000 0.000 0.318 151 F C 0.563 176.338 175.800 -0.041 0.000 1.065 151 F CA -1.241 56.721 58.000 -0.063 0.000 0.929 151 F CB 1.888 40.829 39.000 -0.099 0.000 1.237 151 F HN -0.281 nan 8.300 nan 0.000 0.468 152 I N -0.962 119.718 120.570 0.183 0.000 2.934 152 I HA 0.698 4.868 4.170 -0.000 0.000 0.306 152 I C -1.533 174.659 176.117 0.125 0.000 1.110 152 I CA -0.786 60.580 61.300 0.110 0.000 1.019 152 I CB 2.495 40.525 38.000 0.051 0.000 1.227 152 I HN 0.654 nan 8.210 nan 0.000 0.434 153 E N 4.912 125.180 120.200 0.112 0.000 2.216 153 E HA 0.492 4.842 4.350 -0.000 0.000 0.260 153 E C -1.397 175.260 176.600 0.095 0.000 0.880 153 E CA -0.732 55.757 56.400 0.148 0.000 0.765 153 E CB 1.704 31.541 29.700 0.229 0.000 1.174 153 E HN 0.680 nan 8.360 nan 0.000 0.417 154 I N 3.998 124.609 120.570 0.069 0.000 2.496 154 I HA 0.038 4.208 4.170 -0.000 0.000 0.285 154 I C 0.728 176.895 176.117 0.083 0.000 1.080 154 I CA -0.236 61.069 61.300 0.008 0.000 1.404 154 I CB 0.497 38.505 38.000 0.014 0.000 1.403 154 I HN 0.564 nan 8.210 nan 0.000 0.539 155 H N 5.967 124.906 119.070 -0.217 0.000 3.086 155 H HA 0.036 4.591 4.556 -0.000 0.000 0.265 155 H C 0.727 176.122 175.328 0.112 0.000 1.092 155 H CA -0.413 55.600 56.048 -0.058 0.000 1.487 155 H CB 0.756 30.309 29.762 -0.348 0.000 1.514 155 H HN 0.765 nan 8.280 nan 0.000 0.497 156 T N 1.043 115.783 114.554 0.310 0.000 3.235 156 T HA 0.095 4.445 4.350 -0.000 0.000 0.251 156 T C 1.903 176.662 174.700 0.098 0.000 1.060 156 T CA 0.028 62.218 62.100 0.150 0.000 0.949 156 T CB 0.295 69.270 68.868 0.179 0.000 1.020 156 T HN 0.656 nan 8.240 nan 0.000 0.564 157 G N 1.204 109.920 108.800 -0.141 0.000 2.459 157 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 157 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 157 G C 1.694 176.502 174.900 -0.153 0.000 1.183 157 G CA 1.027 46.024 45.100 -0.171 0.000 0.776 157 G HN 0.639 nan 8.290 nan 0.000 0.552 158 C N -0.522 118.639 119.300 -0.233 0.000 2.413 158 C HA -0.072 4.388 4.460 -0.000 0.000 0.276 158 C C 2.439 177.422 174.990 -0.013 0.000 1.248 158 C CA 0.718 59.678 59.018 -0.095 0.000 1.742 158 C CB -1.315 26.370 27.740 -0.090 0.000 2.017 158 C HN 0.570 nan 8.230 nan 0.000 0.481 159 Y N 2.470 122.714 120.300 -0.094 0.000 2.145 159 Y HA -0.121 4.429 4.550 -0.001 0.000 0.286 159 Y C 2.479 178.358 175.900 -0.034 0.000 1.145 159 Y CA 1.723 59.793 58.100 -0.049 0.000 1.148 159 Y CB -0.596 37.844 38.460 -0.033 0.000 0.981 159 Y HN 0.183 nan 8.280 nan 0.000 0.507 160 A N -0.138 122.639 122.820 -0.071 0.000 2.019 160 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 160 A C 1.330 178.817 177.584 -0.161 0.000 1.164 160 A CA 1.891 53.828 52.037 -0.167 0.000 0.644 160 A CB -0.536 18.459 19.000 -0.008 0.000 0.805 160 A HN 0.610 nan 8.150 nan 0.000 0.449 161 D N -0.332 119.998 120.400 -0.116 0.000 2.363 161 D HA 0.362 5.002 4.640 -0.000 0.000 0.214 161 D C 0.644 176.890 176.300 -0.089 0.000 1.093 161 D CA 0.522 54.470 54.000 -0.087 0.000 0.837 161 D CB -0.101 40.666 40.800 -0.054 0.000 0.948 161 D HN 0.413 nan 8.370 nan 0.000 0.507 162 A N 0.860 123.606 122.820 -0.125 0.000 2.587 162 A HA -0.067 4.252 4.320 -0.000 0.000 0.235 162 A C 1.184 178.718 177.584 -0.084 0.000 1.044 162 A CA 0.422 52.399 52.037 -0.100 0.000 0.754 162 A CB 0.385 19.305 19.000 -0.133 0.000 0.968 162 A HN 0.019 nan 8.150 nan 0.000 0.509 163 K N -0.012 120.355 120.400 -0.056 0.000 2.367 163 K HA 0.105 4.424 4.320 -0.000 0.000 0.194 163 K C 0.218 176.794 176.600 -0.041 0.000 1.027 163 K CA 1.064 57.324 56.287 -0.045 0.000 1.075 163 K CB 0.350 32.831 32.500 -0.032 0.000 0.845 163 K HN 0.932 nan 8.250 nan 0.000 0.529 164 T N -3.364 111.165 114.554 -0.042 0.000 2.868 164 T HA 0.189 4.539 4.350 -0.000 0.000 0.306 164 T C 0.006 174.686 174.700 -0.034 0.000 1.224 164 T CA -0.930 61.150 62.100 -0.033 0.000 1.012 164 T CB 1.665 70.520 68.868 -0.022 0.000 1.221 164 T HN -0.224 nan 8.240 nan 0.000 0.499 165 D N 0.852 121.236 120.400 -0.027 0.000 2.182 165 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 165 D C 2.167 178.463 176.300 -0.007 0.000 0.986 165 D CA 1.659 55.647 54.000 -0.019 0.000 0.847 165 D CB -0.301 40.492 40.800 -0.011 0.000 0.942 165 D HN 0.747 nan 8.370 nan 0.000 0.467 166 A N 0.893 123.709 122.820 -0.006 0.000 1.897 166 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 166 A C 2.121 179.706 177.584 0.002 0.000 1.181 166 A CA 1.217 53.255 52.037 0.001 0.000 0.620 166 A CB -0.445 18.554 19.000 -0.002 0.000 0.821 166 A HN 0.167 nan 8.150 nan 0.000 0.443 167 E N -0.576 119.620 120.200 -0.007 0.000 2.153 167 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 167 E C 2.165 178.765 176.600 -0.001 0.000 0.988 167 E CA 1.347 57.743 56.400 -0.008 0.000 0.811 167 E CB -0.090 29.598 29.700 -0.021 0.000 0.746 167 E HN 0.766 nan 8.360 nan 0.000 0.466 168 Q N -0.432 119.360 119.800 -0.014 0.000 2.083 168 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 168 Q C 2.041 178.098 176.000 0.095 0.000 0.969 168 Q CA 1.076 56.873 55.803 -0.009 0.000 0.838 168 Q CB -0.055 28.628 28.738 -0.091 0.000 0.900 168 Q HN 0.301 nan 8.270 nan 0.000 0.436 169 A N 0.360 123.219 122.820 0.065 0.000 1.933 169 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 169 A C 1.926 179.548 177.584 0.064 0.000 1.175 169 A CA 1.615 53.696 52.037 0.074 0.000 0.628 169 A CB -0.554 18.472 19.000 0.043 0.000 0.814 169 A HN 0.418 nan 8.150 nan 0.000 0.444 170 Q N -0.096 119.732 119.800 0.045 0.000 2.030 170 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 170 Q C 2.001 178.026 176.000 0.042 0.000 0.986 170 Q CA 2.071 57.892 55.803 0.031 0.000 0.843 170 Q CB -0.195 28.553 28.738 0.017 0.000 0.904 170 Q HN 0.629 nan 8.270 nan 0.000 0.420 171 E N 0.229 120.472 120.200 0.072 0.000 2.077 171 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 171 E C 2.081 178.735 176.600 0.090 0.000 0.989 171 E CA 0.862 57.318 56.400 0.093 0.000 0.800 171 E CB -0.513 29.279 29.700 0.155 0.000 0.746 171 E HN 0.418 nan 8.360 nan 0.000 0.452 172 L N 0.635 121.948 121.223 0.150 0.000 1.971 172 L HA -0.264 4.075 4.340 -0.000 0.000 0.215 172 L C 2.414 179.270 176.870 -0.022 0.000 1.072 172 L CA 1.812 56.663 54.840 0.019 0.000 0.758 172 L CB -0.494 41.619 42.059 0.091 0.000 0.889 172 L HN 0.095 nan 8.230 nan 0.000 0.433 173 A N -0.228 122.598 122.820 0.010 0.000 1.917 173 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 173 A C 2.344 179.918 177.584 -0.015 0.000 1.182 173 A CA 2.128 54.163 52.037 -0.003 0.000 0.633 173 A CB -0.681 18.322 19.000 0.004 0.000 0.819 173 A HN 0.514 nan 8.150 nan 0.000 0.448 174 R N -0.500 119.991 120.500 -0.014 0.000 2.115 174 R HA -0.012 4.328 4.340 -0.000 0.000 0.230 174 R C 1.843 178.123 176.300 -0.033 0.000 1.111 174 R CA 1.432 57.516 56.100 -0.027 0.000 0.976 174 R CB -0.332 29.953 30.300 -0.025 0.000 0.870 174 R HN 0.583 nan 8.270 nan 0.000 0.445 175 I N 0.262 120.806 120.570 -0.042 0.000 2.286 175 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 175 I C 2.474 178.567 176.117 -0.039 0.000 1.104 175 I CA 1.070 62.337 61.300 -0.054 0.000 1.397 175 I CB -0.307 37.627 38.000 -0.109 0.000 1.072 175 I HN 0.250 nan 8.210 nan 0.000 0.417 176 A N 1.194 123.989 122.820 -0.043 0.000 1.902 176 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 176 A C 2.607 180.192 177.584 0.002 0.000 1.181 176 A CA 2.461 54.484 52.037 -0.024 0.000 0.623 176 A CB -0.896 18.089 19.000 -0.025 0.000 0.818 176 A HN 0.361 nan 8.150 nan 0.000 0.443 177 K N -0.480 119.920 120.400 -0.001 0.000 2.057 177 K HA 0.183 4.503 4.320 -0.000 0.000 0.207 177 K C 2.393 179.023 176.600 0.049 0.000 1.049 177 K CA 1.918 58.213 56.287 0.014 0.000 0.931 177 K CB -1.446 31.044 32.500 -0.017 0.000 0.714 177 K HN 0.927 nan 8.250 nan 0.000 0.440 178 A N 1.018 123.854 122.820 0.027 0.000 1.933 178 A HA 0.242 4.561 4.320 -0.000 0.000 0.218 178 A C 2.768 180.428 177.584 0.127 0.000 1.175 178 A CA 2.060 54.142 52.037 0.076 0.000 0.628 178 A CB -0.777 18.237 19.000 0.024 0.000 0.814 178 A HN 0.882 nan 8.150 nan 0.000 0.444 179 A N -1.003 121.855 122.820 0.064 0.000 1.873 179 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 179 A C 2.314 179.929 177.584 0.052 0.000 1.186 179 A CA 2.249 54.315 52.037 0.047 0.000 0.616 179 A CB -1.226 17.785 19.000 0.018 0.000 0.823 179 A HN 0.416 nan 8.150 nan 0.000 0.442 180 T N -0.788 113.804 114.554 0.064 0.000 2.777 180 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 180 T C 1.616 176.367 174.700 0.086 0.000 1.040 180 T CA 1.504 63.638 62.100 0.057 0.000 1.141 180 T CB -0.393 68.509 68.868 0.057 0.000 0.868 180 T HN 0.458 nan 8.240 nan 0.000 0.444 181 F N 2.394 122.330 119.950 -0.023 0.000 2.095 181 F HA -0.050 4.476 4.527 -0.000 0.000 0.298 181 F C 2.463 178.246 175.800 -0.027 0.000 1.104 181 F CA 1.099 59.085 58.000 -0.023 0.000 1.232 181 F CB -0.806 38.181 39.000 -0.022 0.000 0.987 181 F HN 0.141 nan 8.300 nan 0.000 0.475 182 A N 0.546 123.365 122.820 -0.002 0.000 1.883 182 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 182 A C 2.443 179.924 177.584 -0.172 0.000 1.186 182 A CA 2.126 54.090 52.037 -0.122 0.000 0.624 182 A CB -1.682 17.316 19.000 -0.004 0.000 0.822 182 A HN 0.555 nan 8.150 nan 0.000 0.444 183 A N 0.324 123.080 122.820 -0.106 0.000 1.940 183 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 183 A C 2.481 179.985 177.584 -0.133 0.000 1.176 183 A CA 2.479 54.452 52.037 -0.107 0.000 0.631 183 A CB -1.074 17.889 19.000 -0.062 0.000 0.814 183 A HN 1.162 nan 8.150 nan 0.000 0.446 184 S N -1.051 114.555 115.700 -0.157 0.000 2.469 184 S HA -0.026 4.444 4.470 -0.000 0.000 0.238 184 S C 1.071 175.546 174.600 -0.209 0.000 0.998 184 S CA 1.296 59.398 58.200 -0.163 0.000 0.957 184 S CB -0.290 62.815 63.200 -0.158 0.000 0.764 184 S HN 0.206 nan 8.310 nan 0.000 0.514 185 L N 1.345 122.404 121.223 -0.274 0.000 2.653 185 L HA 0.478 4.818 4.340 -0.000 0.000 0.231 185 L C 1.744 178.513 176.870 -0.169 0.000 1.153 185 L CA 0.495 55.186 54.840 -0.248 0.000 0.933 185 L CB -0.512 41.345 42.059 -0.337 0.000 1.175 185 L HN 0.531 nan 8.230 nan 0.000 0.473 186 G N -0.640 108.070 108.800 -0.150 0.000 2.179 186 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 186 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 186 G C 0.347 175.156 174.900 -0.152 0.000 0.977 186 G CA 0.159 45.181 45.100 -0.130 0.000 0.641 186 G HN 0.289 nan 8.290 nan 0.000 0.533 187 L N 0.123 121.248 121.223 -0.164 0.000 2.375 187 L HA 0.523 4.863 4.340 -0.000 0.000 0.271 187 L C 0.789 177.508 176.870 -0.253 0.000 1.107 187 L CA -0.626 54.099 54.840 -0.190 0.000 0.806 187 L CB 1.032 43.011 42.059 -0.134 0.000 1.146 187 L HN 0.015 nan 8.230 nan 0.000 0.447 188 K N 1.572 121.703 120.400 -0.449 0.000 2.143 188 K HA 0.549 4.868 4.320 -0.000 0.000 0.272 188 K C -0.885 175.527 176.600 -0.314 0.000 1.001 188 K CA -0.504 55.442 56.287 -0.568 0.000 0.915 188 K CB 2.150 33.833 32.500 -1.361 0.000 1.047 188 K HN 0.366 nan 8.250 nan 0.000 0.458 189 V N 2.103 121.965 119.914 -0.087 0.000 2.588 189 V HA 0.500 4.620 4.120 -0.000 0.000 0.304 189 V C -1.197 174.982 176.094 0.140 0.000 1.042 189 V CA -0.627 61.704 62.300 0.051 0.000 0.877 189 V CB 1.628 33.465 31.823 0.023 0.000 0.996 189 V HN 0.696 nan 8.190 nan 0.000 0.425 190 N N 3.373 122.171 118.700 0.163 0.000 2.563 190 N HA 0.972 5.711 4.740 -0.000 0.000 0.288 190 N C -0.462 175.113 175.510 0.107 0.000 1.246 190 N CA 0.104 53.238 53.050 0.139 0.000 0.946 190 N CB 2.005 40.553 38.487 0.101 0.000 1.213 190 N HN 1.230 nan 8.380 nan 0.000 0.578 191 A N -1.361 121.519 122.820 0.100 0.000 2.612 191 A HA 0.881 5.201 4.320 -0.000 0.000 0.293 191 A C -0.679 176.990 177.584 0.142 0.000 1.075 191 A CA -0.050 52.057 52.037 0.117 0.000 0.680 191 A CB 1.465 20.501 19.000 0.060 0.000 1.279 191 A HN 0.856 nan 8.150 nan 0.000 0.411 192 G N -0.342 108.592 108.800 0.222 0.000 2.347 192 G HA2 0.598 4.558 3.960 -0.000 0.000 0.303 192 G HA3 0.598 4.558 3.960 -0.000 0.000 0.303 192 G C -0.907 174.244 174.900 0.418 0.000 1.481 192 G CA 0.403 45.644 45.100 0.234 0.000 0.914 192 G HN 2.398 nan 8.290 nan 0.000 0.638 193 H N -1.068 118.119 119.070 0.195 0.000 6.218 193 H HA 0.176 4.732 4.556 -0.000 0.000 0.868 193 H C 1.014 176.481 175.328 0.231 0.000 1.930 193 H CA 1.254 57.434 56.048 0.220 0.000 1.376 193 H CB -0.716 29.266 29.762 0.367 0.000 4.566 193 H HN 2.771 nan 8.280 nan 0.000 0.681 194 G N 3.640 112.455 108.800 0.024 0.000 2.179 194 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 194 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 194 G C 0.447 175.392 174.900 0.076 0.000 0.977 194 G CA 0.268 45.354 45.100 -0.024 0.000 0.641 194 G HN 0.491 nan 8.290 nan 0.000 0.533 195 L N 1.846 123.137 121.223 0.112 0.000 2.455 195 L HA 0.477 4.816 4.340 -0.000 0.000 0.272 195 L C 1.334 178.219 176.870 0.026 0.000 1.174 195 L CA 0.827 55.724 54.840 0.094 0.000 0.869 195 L CB 0.688 42.790 42.059 0.072 0.000 1.130 195 L HN 0.497 nan 8.230 nan 0.000 0.474 196 T N -1.533 113.034 114.554 0.020 0.000 2.858 196 T HA 0.318 4.668 4.350 -0.000 0.000 0.285 196 T C 0.826 175.457 174.700 -0.115 0.000 1.052 196 T CA -0.600 61.492 62.100 -0.014 0.000 1.009 196 T CB 0.686 69.626 68.868 0.121 0.000 1.241 196 T HN 0.337 nan 8.240 nan 0.000 0.542 197 Y N -0.358 119.919 120.300 -0.038 0.000 2.421 197 Y HA 0.032 4.582 4.550 -0.000 0.000 0.292 197 Y C 2.311 178.057 175.900 -0.258 0.000 1.136 197 Y CA 1.405 59.402 58.100 -0.171 0.000 1.255 197 Y CB -0.518 37.773 38.460 -0.281 0.000 0.991 197 Y HN 0.778 nan 8.280 nan 0.000 0.552 198 H N -1.443 117.717 119.070 0.150 0.000 2.575 198 H HA 0.116 4.671 4.556 -0.000 0.000 0.267 198 H C 1.049 176.422 175.328 0.075 0.000 0.966 198 H CA 0.654 56.761 56.048 0.098 0.000 1.165 198 H CB 0.111 29.917 29.762 0.072 0.000 1.433 198 H HN 0.503 nan 8.280 nan 0.000 0.544 199 N N -0.738 118.062 118.700 0.167 0.000 2.143 199 N HA -0.009 4.730 4.740 -0.000 0.000 0.229 199 N C 0.824 176.487 175.510 0.256 0.000 1.294 199 N CA 0.129 53.301 53.050 0.204 0.000 0.883 199 N CB 0.449 38.998 38.487 0.104 0.000 1.148 199 N HN 0.034 nan 8.380 nan 0.000 0.511 200 V N 1.673 121.659 119.914 0.121 0.000 2.453 200 V HA -0.081 4.039 4.120 -0.000 0.000 0.247 200 V C 2.173 178.293 176.094 0.043 0.000 1.048 200 V CA 1.610 63.946 62.300 0.061 0.000 1.049 200 V CB -0.367 31.438 31.823 -0.031 0.000 0.672 200 V HN 0.222 nan 8.190 nan 0.000 0.457 201 K N 0.250 120.680 120.400 0.051 0.000 2.063 201 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 201 K C 2.232 178.851 176.600 0.031 0.000 1.048 201 K CA 1.505 57.814 56.287 0.036 0.000 0.928 201 K CB -0.455 32.071 32.500 0.044 0.000 0.713 201 K HN 0.565 nan 8.250 nan 0.000 0.442 202 A N 1.462 124.319 122.820 0.061 0.000 1.933 202 A HA -0.151 4.168 4.320 -0.000 0.000 0.218 202 A C 2.015 179.560 177.584 -0.065 0.000 1.175 202 A CA 1.227 53.281 52.037 0.029 0.000 0.628 202 A CB -0.349 18.717 19.000 0.109 0.000 0.814 202 A HN 0.109 nan 8.150 nan 0.000 0.444 203 I N -0.421 120.086 120.570 -0.105 0.000 2.333 203 I HA -0.117 4.053 4.170 -0.000 0.000 0.246 203 I C 2.893 178.970 176.117 -0.066 0.000 1.106 203 I CA 1.264 62.475 61.300 -0.149 0.000 1.411 203 I CB -1.620 36.280 38.000 -0.168 0.000 1.082 203 I HN 0.339 nan 8.210 nan 0.000 0.420 204 A N 1.131 123.930 122.820 -0.034 0.000 1.978 204 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 204 A C 2.528 180.103 177.584 -0.016 0.000 1.170 204 A CA 1.782 53.807 52.037 -0.020 0.000 0.636 204 A CB -0.625 18.368 19.000 -0.012 0.000 0.810 204 A HN 0.408 nan 8.150 nan 0.000 0.448 205 A N -0.141 122.669 122.820 -0.016 0.000 1.972 205 A HA 0.083 4.403 4.320 -0.000 0.000 0.219 205 A C 1.093 178.669 177.584 -0.013 0.000 1.169 205 A CA 0.465 52.496 52.037 -0.010 0.000 0.635 205 A CB -0.569 18.429 19.000 -0.004 0.000 0.810 205 A HN 0.488 nan 8.150 nan 0.000 0.446 206 I N 1.088 121.644 120.570 -0.024 0.000 2.769 206 I HA -0.024 4.146 4.170 -0.000 0.000 0.285 206 I C -1.420 174.692 176.117 -0.008 0.000 1.173 206 I CA -1.133 60.155 61.300 -0.020 0.000 1.389 206 I CB 0.796 38.775 38.000 -0.035 0.000 1.404 206 I HN 0.136 nan 8.210 nan 0.000 0.544 207 P HA -0.190 nan 4.420 nan 0.000 0.216 207 P C 0.997 178.302 177.300 0.008 0.000 1.153 207 P CA 1.319 64.419 63.100 0.001 0.000 0.858 207 P CB 0.210 31.910 31.700 0.001 0.000 0.789 208 E N -1.529 118.676 120.200 0.009 0.000 2.268 208 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 208 E C 0.577 177.201 176.600 0.039 0.000 0.995 208 E CA 0.526 56.935 56.400 0.016 0.000 0.836 208 E CB -0.686 29.018 29.700 0.007 0.000 0.763 208 E HN 0.180 nan 8.360 nan 0.000 0.491 209 M N 0.962 120.584 119.600 0.036 0.000 2.284 209 M HA -0.060 4.420 4.480 -0.000 0.000 0.351 209 M C 1.229 177.587 176.300 0.097 0.000 1.443 209 M CA 0.851 56.188 55.300 0.061 0.000 1.031 209 M CB 0.195 32.812 32.600 0.028 0.000 1.893 209 M HN 0.173 nan 8.290 nan 0.000 0.456 210 H N 2.206 121.305 119.070 0.049 0.000 2.406 210 H HA 0.272 4.828 4.556 -0.000 0.000 0.304 210 H C -0.294 175.070 175.328 0.060 0.000 1.042 210 H CA 0.860 56.955 56.048 0.079 0.000 1.360 210 H CB 0.954 30.817 29.762 0.169 0.000 1.448 210 H HN 0.745 nan 8.280 nan 0.000 0.553 211 E N 0.369 120.699 120.200 0.217 0.000 2.343 211 E HA 0.376 4.726 4.350 -0.000 0.000 0.278 211 E C -1.533 175.096 176.600 0.049 0.000 0.910 211 E CA -0.563 55.888 56.400 0.086 0.000 0.757 211 E CB 2.134 31.902 29.700 0.112 0.000 1.218 211 E HN 0.183 nan 8.360 nan 0.000 0.435 212 L N 3.491 124.722 121.223 0.014 0.000 2.307 212 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 212 L C -0.300 176.570 176.870 0.001 0.000 1.023 212 L CA -0.924 53.925 54.840 0.015 0.000 0.810 212 L CB 1.460 43.523 42.059 0.006 0.000 1.231 212 L HN 0.443 nan 8.230 nan 0.000 0.423 213 N N 5.007 123.713 118.700 0.011 0.000 2.469 213 N HA 0.532 5.272 4.740 -0.000 0.000 0.253 213 N C -0.919 174.604 175.510 0.022 0.000 0.970 213 N CA -0.189 52.858 53.050 -0.005 0.000 0.940 213 N CB 1.948 40.415 38.487 -0.033 0.000 1.128 213 N HN 0.444 nan 8.380 nan 0.000 0.503 214 I N 0.261 120.838 120.570 0.012 0.000 2.509 214 I HA 0.444 4.614 4.170 -0.000 0.000 0.293 214 I C 1.056 177.196 176.117 0.038 0.000 1.020 214 I CA -0.602 60.714 61.300 0.027 0.000 1.088 214 I CB 2.332 40.319 38.000 -0.021 0.000 1.267 214 I HN 0.477 nan 8.210 nan 0.000 0.430 215 G N 2.037 110.892 108.800 0.092 0.000 2.467 215 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.178 215 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.178 215 G C 1.237 176.254 174.900 0.195 0.000 1.461 215 G CA 0.150 45.324 45.100 0.123 0.000 0.675 215 G HN 0.677 nan 8.290 nan 0.000 0.659 216 H N 1.178 120.369 119.070 0.201 0.000 2.321 216 H HA -0.179 4.377 4.556 -0.000 0.000 0.295 216 H C 2.702 178.079 175.328 0.080 0.000 1.102 216 H CA 2.063 58.199 56.048 0.147 0.000 1.266 216 H CB -0.059 29.739 29.762 0.059 0.000 1.363 216 H HN 0.292 nan 8.280 nan 0.000 0.492 217 A N 0.899 123.762 122.820 0.072 0.000 1.972 217 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 217 A C 2.720 180.371 177.584 0.113 0.000 1.169 217 A CA 1.391 53.457 52.037 0.049 0.000 0.635 217 A CB -0.637 18.401 19.000 0.064 0.000 0.810 217 A HN 0.463 nan 8.150 nan 0.000 0.446 218 I N -0.014 120.603 120.570 0.077 0.000 2.202 218 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 218 I C 2.051 178.220 176.117 0.086 0.000 1.091 218 I CA 0.851 62.233 61.300 0.137 0.000 1.368 218 I CB -0.300 37.742 38.000 0.070 0.000 1.058 218 I HN 0.225 nan 8.210 nan 0.000 0.410 219 I N 1.094 121.679 120.570 0.026 0.000 2.286 219 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 219 I C 2.687 178.768 176.117 -0.060 0.000 1.115 219 I CA 1.612 62.913 61.300 0.002 0.000 1.392 219 I CB -2.150 35.870 38.000 0.035 0.000 1.065 219 I HN 0.228 nan 8.210 nan 0.000 0.418 220 G N 0.779 109.483 108.800 -0.160 0.000 2.422 220 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 220 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 220 G C 1.893 176.757 174.900 -0.059 0.000 1.140 220 G CA 0.799 45.795 45.100 -0.174 0.000 0.775 220 G HN 0.276 nan 8.290 nan 0.000 0.545 221 R N 0.988 121.488 120.500 0.000 0.000 2.075 221 R HA 0.292 4.632 4.340 -0.000 0.000 0.226 221 R C 2.709 178.988 176.300 -0.035 0.000 1.114 221 R CA 1.579 57.654 56.100 -0.041 0.000 0.972 221 R CB -0.903 29.349 30.300 -0.080 0.000 0.869 221 R HN 0.160 nan 8.270 nan 0.000 0.437 222 A N 0.595 123.417 122.820 0.004 0.000 1.892 222 A HA -0.178 4.141 4.320 -0.000 0.000 0.218 222 A C 2.220 179.802 177.584 -0.002 0.000 1.188 222 A CA 2.263 54.305 52.037 0.008 0.000 0.631 222 A CB -1.128 17.888 19.000 0.027 0.000 0.822 222 A HN 0.272 nan 8.150 nan 0.000 0.447 223 V N -2.398 117.512 119.914 -0.006 0.000 2.546 223 V HA -0.305 3.815 4.120 -0.000 0.000 0.254 223 V C 2.321 178.409 176.094 -0.010 0.000 1.076 223 V CA 2.006 64.305 62.300 -0.003 0.000 1.087 223 V CB -1.062 30.759 31.823 -0.004 0.000 0.674 223 V HN 0.467 nan 8.190 nan 0.000 0.470 224 M N 1.692 121.279 119.600 -0.022 0.000 2.257 224 M HA 0.020 4.500 4.480 -0.000 0.000 0.260 224 M C 2.414 178.697 176.300 -0.029 0.000 1.102 224 M CA 2.316 57.599 55.300 -0.028 0.000 1.169 224 M CB -1.567 31.008 32.600 -0.041 0.000 1.323 224 M HN 0.660 nan 8.290 nan 0.000 0.447 225 T N -1.976 112.555 114.554 -0.039 0.000 3.060 225 T HA 0.439 4.789 4.350 -0.000 0.000 0.249 225 T C 0.866 175.555 174.700 -0.018 0.000 1.079 225 T CA 0.510 62.589 62.100 -0.036 0.000 1.013 225 T CB -0.118 68.714 68.868 -0.060 0.000 0.975 225 T HN 0.625 nan 8.240 nan 0.000 0.518 226 G N 0.650 109.446 108.800 -0.008 0.000 2.785 226 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 226 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 226 G C 0.177 175.087 174.900 0.016 0.000 1.155 226 G CA -0.265 44.839 45.100 0.006 0.000 0.760 226 G HN 0.286 nan 8.290 nan 0.000 0.624 227 L N 0.939 122.178 121.223 0.028 0.000 2.013 227 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 227 L C 3.080 179.976 176.870 0.043 0.000 1.073 227 L CA 2.793 57.657 54.840 0.040 0.000 0.753 227 L CB -0.312 41.774 42.059 0.045 0.000 0.890 227 L HN 0.902 nan 8.230 nan 0.000 0.432 228 K N -0.042 120.380 120.400 0.037 0.000 2.034 228 K HA -0.266 4.054 4.320 -0.000 0.000 0.214 228 K C 1.611 178.232 176.600 0.035 0.000 1.051 228 K CA 2.356 58.665 56.287 0.036 0.000 0.931 228 K CB -0.081 32.437 32.500 0.029 0.000 0.715 228 K HN 0.273 nan 8.250 nan 0.000 0.446 229 D N -0.074 120.341 120.400 0.025 0.000 2.178 229 D HA -0.081 4.558 4.640 -0.000 0.000 0.202 229 D C 1.750 178.072 176.300 0.038 0.000 0.974 229 D CA 1.223 55.234 54.000 0.019 0.000 0.841 229 D CB -0.217 40.580 40.800 -0.004 0.000 0.953 229 D HN 0.406 nan 8.370 nan 0.000 0.478 230 A N 0.426 123.276 122.820 0.049 0.000 1.902 230 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 230 A C 2.470 180.169 177.584 0.191 0.000 1.181 230 A CA 1.195 53.303 52.037 0.118 0.000 0.623 230 A CB -0.717 18.351 19.000 0.113 0.000 0.818 230 A HN 0.143 nan 8.150 nan 0.000 0.443 231 V N -0.242 119.738 119.914 0.111 0.000 2.270 231 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 231 V C 3.082 179.222 176.094 0.075 0.000 1.043 231 V CA 1.872 64.222 62.300 0.083 0.000 1.014 231 V CB -1.227 30.628 31.823 0.054 0.000 0.645 231 V HN 0.608 nan 8.190 nan 0.000 0.447 232 A N -0.234 122.625 122.820 0.064 0.000 1.908 232 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 232 A C 2.163 179.786 177.584 0.066 0.000 1.181 232 A CA 2.276 54.344 52.037 0.052 0.000 0.627 232 A CB -0.541 18.482 19.000 0.039 0.000 0.818 232 A HN 0.564 nan 8.150 nan 0.000 0.445 233 E N -0.985 119.275 120.200 0.100 0.000 2.077 233 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 233 E C 1.892 178.599 176.600 0.179 0.000 0.989 233 E CA 1.664 58.143 56.400 0.132 0.000 0.800 233 E CB -0.297 29.480 29.700 0.130 0.000 0.746 233 E HN 0.501 nan 8.360 nan 0.000 0.452 234 M N 0.295 120.016 119.600 0.200 0.000 2.132 234 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 234 M C 1.872 178.168 176.300 -0.007 0.000 1.065 234 M CA 1.671 56.974 55.300 0.005 0.000 1.122 234 M CB -0.228 32.286 32.600 -0.143 0.000 1.365 234 M HN -0.086 nan 8.290 nan 0.000 0.411 235 K N 0.044 120.453 120.400 0.016 0.000 2.057 235 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 235 K C 2.226 178.833 176.600 0.012 0.000 1.049 235 K CA 1.817 58.108 56.287 0.007 0.000 0.931 235 K CB -0.502 32.006 32.500 0.013 0.000 0.714 235 K HN 0.439 nan 8.250 nan 0.000 0.440 236 R N 0.162 120.678 120.500 0.026 0.000 2.083 236 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 236 R C 2.193 178.506 176.300 0.021 0.000 1.137 236 R CA 1.782 57.896 56.100 0.024 0.000 0.951 236 R CB -0.416 29.903 30.300 0.032 0.000 0.851 236 R HN 0.229 nan 8.270 nan 0.000 0.434 237 L N 0.141 121.381 121.223 0.028 0.000 2.083 237 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 237 L C 2.663 179.537 176.870 0.007 0.000 1.083 237 L CA 1.435 56.288 54.840 0.021 0.000 0.752 237 L CB -0.345 41.728 42.059 0.025 0.000 0.899 237 L HN 0.335 nan 8.230 nan 0.000 0.433 238 M N -0.560 119.037 119.600 -0.004 0.000 2.067 238 M HA -0.227 4.253 4.480 -0.000 0.000 0.260 238 M C 2.305 178.603 176.300 -0.004 0.000 1.069 238 M CA 1.841 57.135 55.300 -0.009 0.000 1.117 238 M CB -0.410 32.179 32.600 -0.018 0.000 1.334 238 M HN 0.177 nan 8.290 nan 0.000 0.407 239 L N -0.263 120.959 121.223 -0.001 0.000 2.131 239 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 239 L C 2.292 179.165 176.870 0.004 0.000 1.092 239 L CA 1.275 56.114 54.840 -0.000 0.000 0.759 239 L CB -0.585 41.474 42.059 0.001 0.000 0.903 239 L HN 0.351 nan 8.230 nan 0.000 0.435 240 E N -0.028 120.176 120.200 0.008 0.000 2.077 240 E HA -0.225 4.124 4.350 -0.000 0.000 0.193 240 E C 2.303 178.909 176.600 0.010 0.000 0.989 240 E CA 1.117 57.523 56.400 0.011 0.000 0.800 240 E CB -0.152 29.557 29.700 0.016 0.000 0.746 240 E HN 0.503 nan 8.360 nan 0.000 0.452 241 A N 1.074 123.899 122.820 0.010 0.000 2.019 241 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 241 A C 1.892 179.479 177.584 0.005 0.000 1.164 241 A CA 1.088 53.131 52.037 0.009 0.000 0.644 241 A CB -0.183 18.822 19.000 0.008 0.000 0.805 241 A HN 0.040 nan 8.150 nan 0.000 0.449 242 R N -0.539 119.962 120.500 0.002 0.000 2.300 242 R HA 0.108 4.448 4.340 -0.000 0.000 0.199 242 R C 0.996 177.297 176.300 0.002 0.000 0.920 242 R CA 0.666 56.767 56.100 0.000 0.000 1.046 242 R CB -0.062 30.236 30.300 -0.004 0.000 0.984 242 R HN 0.446 nan 8.270 nan 0.000 0.493 243 G N 0.000 108.803 108.800 0.004 0.000 5.446 243 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 243 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 243 G CA 0.000 45.103 45.100 0.005 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925