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 3kef_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQILLANPRG FCAGVDRAIS IVENALAIYG APIYVRHEVV HNRYVVDSLR DATA SEQUENCE ERGAIFIEQI SEVPDGAILI FSAHGVSQAV RNEAKSRDLT VFDATCPLVT DATA SEQUENCE KVHMEVARAS RRGEESILIG HAGHPEVEGT MGQYSNPEGG MYLVESPDDV DATA SEQUENCE WKLTVKNEEK LSFMTQTTLS VDDTSDVIDA LRKRFPKIVG PRKDDICYAT DATA SEQUENCE TNRQEAVRAL AEQAEVVLVV GSKNSSNSNR LAELAQRMGK RAFLIDDAKD DATA SEQUENCE IQEEWVKEVK CVGVTAGASA PDILVQNVVA RLQQLGGGEA IPLEGREENI DATA SEQUENCE VFEVPKELR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 Q N 4.723 124.530 119.800 0.012 0.000 2.261 2 Q HA 0.520 4.859 4.340 -0.002 0.000 0.252 2 Q C -1.376 174.632 176.000 0.014 0.000 0.915 2 Q CA -0.568 55.242 55.803 0.012 0.000 0.915 2 Q CB 1.044 29.789 28.738 0.012 0.000 1.204 2 Q HN 0.679 nan 8.270 nan 0.000 0.421 3 I N 5.873 126.450 120.570 0.011 0.000 2.339 3 I HA 0.321 4.490 4.170 -0.002 0.000 0.290 3 I C -0.370 175.755 176.117 0.013 0.000 0.994 3 I CA -0.462 60.846 61.300 0.013 0.000 1.191 3 I CB 0.874 38.879 38.000 0.008 0.000 1.343 3 I HN 0.672 nan 8.210 nan 0.000 0.458 4 L N 6.657 127.890 121.223 0.017 0.000 2.334 4 L HA 0.599 4.938 4.340 -0.002 0.000 0.276 4 L C -0.524 176.356 176.870 0.017 0.000 1.014 4 L CA -0.747 54.102 54.840 0.016 0.000 0.815 4 L CB 2.305 44.374 42.059 0.017 0.000 1.268 4 L HN 0.335 nan 8.230 nan 0.000 0.428 5 L N 2.413 123.645 121.223 0.014 0.000 2.341 5 L HA 0.635 4.974 4.340 -0.002 0.000 0.278 5 L C 0.293 177.173 176.870 0.016 0.000 1.005 5 L CA -0.616 54.233 54.840 0.014 0.000 0.818 5 L CB 1.862 43.926 42.059 0.009 0.000 1.259 5 L HN 0.684 nan 8.230 nan 0.000 0.418 6 A N 3.135 125.966 122.820 0.020 0.000 2.386 6 A HA 0.381 4.700 4.320 -0.002 0.000 0.248 6 A C -0.220 177.377 177.584 0.022 0.000 1.082 6 A CA -0.173 51.876 52.037 0.021 0.000 0.789 6 A CB 0.307 19.321 19.000 0.024 0.000 1.025 6 A HN 0.784 nan 8.150 nan 0.000 0.490 7 N N 1.593 120.307 118.700 0.023 0.000 2.478 7 N HA 0.394 5.133 4.740 -0.002 0.000 0.291 7 N C -3.217 172.311 175.510 0.030 0.000 1.090 7 N CA -1.199 51.866 53.050 0.026 0.000 0.911 7 N CB 2.644 41.144 38.487 0.022 0.000 1.546 7 N HN 0.428 nan 8.380 nan 0.000 0.500 8 P HA 0.357 nan 4.420 nan 0.000 0.274 8 P C -0.848 176.475 177.300 0.039 0.000 1.256 8 P CA -0.157 62.969 63.100 0.044 0.000 0.795 8 P CB 1.412 33.149 31.700 0.061 0.000 1.038 9 R N -1.818 118.709 120.500 0.045 0.000 2.716 9 R HA 0.642 4.981 4.340 -0.002 0.000 0.271 9 R C -0.019 176.321 176.300 0.067 0.000 1.028 9 R CA -0.380 55.748 56.100 0.047 0.000 0.883 9 R CB 0.344 30.665 30.300 0.034 0.000 1.250 9 R HN 0.726 nan 8.270 nan 0.000 0.465 10 G N 0.547 109.398 108.800 0.085 0.000 2.601 10 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.252 10 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.252 10 G C -0.657 174.399 174.900 0.260 0.000 1.294 10 G CA -0.059 45.124 45.100 0.139 0.000 0.912 10 G HN 0.495 nan 8.290 nan 0.000 0.574 11 F N 1.579 121.556 119.950 0.045 0.000 2.537 11 F HA 0.244 4.770 4.527 -0.001 0.000 0.402 11 F C 1.958 177.787 175.800 0.048 0.000 1.005 11 F CA -0.115 57.915 58.000 0.050 0.000 1.203 11 F CB -0.963 38.070 39.000 0.055 0.000 0.955 11 F HN 0.873 nan 8.300 nan 0.000 0.547 12 C N 1.909 121.289 119.300 0.135 0.000 2.380 12 C HA 0.847 5.306 4.460 -0.002 0.000 0.393 12 C C 1.487 176.536 174.990 0.098 0.000 1.284 12 C CA -0.290 58.784 59.018 0.094 0.000 2.033 12 C CB 0.696 28.427 27.740 -0.014 0.000 2.165 12 C HN 0.944 nan 8.230 nan 0.000 0.540 13 A N 0.541 123.456 122.820 0.158 0.000 1.969 13 A HA 0.208 4.527 4.320 -0.002 0.000 0.218 13 A C 2.130 179.866 177.584 0.253 0.000 1.169 13 A CA 1.994 54.071 52.037 0.067 0.000 0.635 13 A CB -1.432 17.352 19.000 -0.361 0.000 0.810 13 A HN 1.406 nan 8.150 nan 0.000 0.445 14 G N -0.670 108.322 108.800 0.319 0.000 2.402 14 G HA2 -0.060 3.898 3.960 -0.002 0.000 0.216 14 G HA3 -0.060 3.898 3.960 -0.002 0.000 0.216 14 G C 1.492 176.391 174.900 -0.001 0.000 1.162 14 G CA 1.147 46.382 45.100 0.224 0.000 0.777 14 G HN 0.282 nan 8.290 nan 0.000 0.539 15 V N 1.014 120.856 119.914 -0.120 0.000 2.358 15 V HA -0.131 3.987 4.120 -0.002 0.000 0.246 15 V C 2.547 178.392 176.094 -0.414 0.000 1.047 15 V CA 2.153 64.261 62.300 -0.321 0.000 1.035 15 V CB -0.275 31.254 31.823 -0.490 0.000 0.658 15 V HN 0.318 nan 8.190 nan 0.000 0.452 16 D N 0.022 120.205 120.400 -0.362 0.000 2.123 16 D HA -0.219 4.420 4.640 -0.002 0.000 0.196 16 D C 2.340 178.609 176.300 -0.052 0.000 0.992 16 D CA 1.584 55.472 54.000 -0.185 0.000 0.833 16 D CB -0.142 40.681 40.800 0.038 0.000 0.954 16 D HN 0.341 nan 8.370 nan 0.000 0.455 17 R N -0.028 120.472 120.500 -0.000 0.000 2.066 17 R HA -0.067 4.272 4.340 -0.002 0.000 0.232 17 R C 2.179 178.473 176.300 -0.011 0.000 1.131 17 R CA 1.500 57.620 56.100 0.032 0.000 0.955 17 R CB -0.330 30.032 30.300 0.103 0.000 0.851 17 R HN 0.121 nan 8.270 nan 0.000 0.432 18 A N 1.521 124.316 122.820 -0.042 0.000 1.883 18 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 18 A C 2.102 179.672 177.584 -0.022 0.000 1.186 18 A CA 1.420 53.433 52.037 -0.041 0.000 0.624 18 A CB -0.479 18.474 19.000 -0.079 0.000 0.822 18 A HN 0.322 nan 8.150 nan 0.000 0.444 19 I N 0.266 120.808 120.570 -0.045 0.000 2.226 19 I HA -0.149 4.019 4.170 -0.002 0.000 0.245 19 I C 2.549 178.678 176.117 0.021 0.000 1.100 19 I CA 1.657 62.960 61.300 0.005 0.000 1.374 19 I CB -1.609 36.400 38.000 0.014 0.000 1.057 19 I HN 0.214 nan 8.210 nan 0.000 0.413 20 S N 0.794 116.501 115.700 0.012 0.000 2.399 20 S HA -0.079 4.390 4.470 -0.002 0.000 0.231 20 S C 2.109 176.695 174.600 -0.024 0.000 1.022 20 S CA 0.974 59.179 58.200 0.009 0.000 0.983 20 S CB -0.222 62.987 63.200 0.015 0.000 0.803 20 S HN 0.358 nan 8.310 nan 0.000 0.480 21 I N 0.948 121.497 120.570 -0.035 0.000 2.226 21 I HA -0.153 4.016 4.170 -0.002 0.000 0.245 21 I C 2.106 178.183 176.117 -0.067 0.000 1.100 21 I CA 0.958 62.211 61.300 -0.078 0.000 1.374 21 I CB -0.343 37.623 38.000 -0.056 0.000 1.057 21 I HN 0.165 nan 8.210 nan 0.000 0.413 22 V N 0.554 120.458 119.914 -0.016 0.000 2.307 22 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 22 V C 2.292 178.379 176.094 -0.011 0.000 1.045 22 V CA 1.775 64.071 62.300 -0.006 0.000 1.024 22 V CB -0.703 31.133 31.823 0.022 0.000 0.651 22 V HN 0.420 nan 8.190 nan 0.000 0.449 23 E N 0.597 120.796 120.200 -0.001 0.000 2.058 23 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 23 E C 2.091 178.680 176.600 -0.019 0.000 0.997 23 E CA 1.573 57.972 56.400 -0.001 0.000 0.801 23 E CB -0.256 29.453 29.700 0.014 0.000 0.746 23 E HN 0.574 nan 8.360 nan 0.000 0.450 24 N N 0.719 119.395 118.700 -0.040 0.000 2.188 24 N HA -0.091 4.648 4.740 -0.002 0.000 0.184 24 N C 1.622 177.093 175.510 -0.065 0.000 1.018 24 N CA 1.201 54.212 53.050 -0.066 0.000 0.858 24 N CB -0.385 38.045 38.487 -0.095 0.000 0.989 24 N HN 0.141 nan 8.380 nan 0.000 0.426 25 A N 0.951 123.742 122.820 -0.047 0.000 1.902 25 A HA -0.061 4.258 4.320 -0.002 0.000 0.217 25 A C 2.286 179.947 177.584 0.128 0.000 1.181 25 A CA 0.965 53.049 52.037 0.078 0.000 0.623 25 A CB -0.748 18.297 19.000 0.074 0.000 0.818 25 A HN 0.219 nan 8.150 nan 0.000 0.443 26 L N -0.938 120.311 121.223 0.043 0.000 2.056 26 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 26 L C 3.102 179.979 176.870 0.012 0.000 1.078 26 L CA 1.050 55.908 54.840 0.029 0.000 0.749 26 L CB -0.472 41.585 42.059 -0.004 0.000 0.901 26 L HN 0.438 nan 8.230 nan 0.000 0.433 27 A N 0.005 122.816 122.820 -0.016 0.000 1.933 27 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 27 A C 2.174 179.713 177.584 -0.074 0.000 1.175 27 A CA 1.473 53.487 52.037 -0.038 0.000 0.628 27 A CB -0.520 18.454 19.000 -0.043 0.000 0.814 27 A HN 0.370 nan 8.150 nan 0.000 0.444 28 I N -2.707 117.788 120.570 -0.125 0.000 2.296 28 I HA -0.142 4.027 4.170 -0.002 0.000 0.242 28 I C 1.993 177.905 176.117 -0.342 0.000 1.087 28 I CA 1.161 62.287 61.300 -0.291 0.000 1.393 28 I CB -0.208 37.499 38.000 -0.488 0.000 1.093 28 I HN 0.362 nan 8.210 nan 0.000 0.421 29 Y N 0.928 121.232 120.300 0.006 0.000 2.497 29 Y HA 0.380 4.928 4.550 -0.003 0.000 0.265 29 Y C 1.359 177.264 175.900 0.009 0.000 1.111 29 Y CA 0.292 58.405 58.100 0.021 0.000 1.288 29 Y CB -0.228 38.263 38.460 0.051 0.000 1.082 29 Y HN 0.216 nan 8.280 nan 0.000 0.536 30 G N 0.632 109.501 108.800 0.114 0.000 2.829 30 G HA2 0.032 3.990 3.960 -0.002 0.000 0.628 30 G HA3 0.032 3.990 3.960 -0.002 0.000 0.628 30 G C -0.264 174.666 174.900 0.051 0.000 1.412 30 G CA -0.825 44.311 45.100 0.060 0.000 0.864 30 G HN 0.574 nan 8.290 nan 0.000 0.544 31 A N 1.223 124.049 122.820 0.010 0.000 2.371 31 A HA 0.816 5.135 4.320 -0.002 0.000 0.257 31 A C -0.721 176.851 177.584 -0.020 0.000 1.089 31 A CA -0.046 51.973 52.037 -0.030 0.000 0.794 31 A CB 0.142 19.114 19.000 -0.047 0.000 1.029 31 A HN 1.102 nan 8.150 nan 0.000 0.488 32 P HA 0.613 nan 4.420 nan 0.000 0.285 32 P C -1.267 175.921 177.300 -0.186 0.000 1.269 32 P CA -0.389 62.598 63.100 -0.189 0.000 0.844 32 P CB 1.261 32.767 31.700 -0.324 0.000 1.094 33 I N 2.031 122.435 120.570 -0.277 0.000 2.447 33 I HA 0.252 4.420 4.170 -0.002 0.000 0.287 33 I C -0.383 175.536 176.117 -0.330 0.000 1.023 33 I CA -0.978 60.221 61.300 -0.168 0.000 1.083 33 I CB 1.050 39.000 38.000 -0.084 0.000 1.245 33 I HN 0.331 nan 8.210 nan 0.000 0.434 34 Y N 5.040 125.272 120.300 -0.114 0.000 2.304 34 Y HA 0.483 5.032 4.550 -0.002 0.000 0.328 34 Y C 0.420 176.240 175.900 -0.132 0.000 1.123 34 Y CA -0.520 57.502 58.100 -0.130 0.000 1.218 34 Y CB 1.393 39.808 38.460 -0.075 0.000 1.207 34 Y HN 0.196 nan 8.280 nan 0.000 0.495 35 V N 4.206 124.081 119.914 -0.065 0.000 2.531 35 V HA 0.392 4.510 4.120 -0.002 0.000 0.301 35 V C -0.314 175.889 176.094 0.181 0.000 1.034 35 V CA -1.358 60.942 62.300 -0.000 0.000 0.865 35 V CB 1.673 33.377 31.823 -0.199 0.000 0.995 35 V HN 0.680 nan 8.190 nan 0.000 0.424 36 R N 5.078 125.742 120.500 0.274 0.000 2.242 36 R HA 0.294 4.633 4.340 -0.002 0.000 0.334 36 R C 0.159 176.709 176.300 0.417 0.000 1.071 36 R CA 0.248 56.540 56.100 0.320 0.000 0.922 36 R CB -0.165 30.338 30.300 0.340 0.000 1.023 36 R HN 1.014 nan 8.270 nan 0.000 0.458 37 H N 1.680 120.911 119.070 0.268 0.000 4.796 37 H HA -0.182 4.373 4.556 -0.002 0.000 0.258 37 H C -1.227 174.311 175.328 0.350 0.000 0.528 37 H CA 0.799 56.996 56.048 0.248 0.000 0.683 37 H CB 0.114 29.988 29.762 0.186 0.000 0.880 37 H HN 0.830 nan 8.280 nan 0.000 0.305 38 E N 2.122 122.311 120.200 -0.018 0.000 2.465 38 E HA 0.058 4.407 4.350 -0.002 0.000 0.260 38 E C 1.313 178.183 176.600 0.450 0.000 0.980 38 E CA 0.534 56.976 56.400 0.070 0.000 0.927 38 E CB 1.162 30.812 29.700 -0.083 0.000 0.934 38 E HN 0.384 nan 8.360 nan 0.000 0.459 39 V N 4.437 124.607 119.914 0.426 0.000 2.392 39 V HA -0.167 3.952 4.120 -0.002 0.000 0.249 39 V C 0.637 176.822 176.094 0.152 0.000 1.059 39 V CA 2.001 64.492 62.300 0.319 0.000 1.051 39 V CB 0.126 32.126 31.823 0.294 0.000 0.658 39 V HN 0.486 nan 8.190 nan 0.000 0.455 40 V N -3.498 116.516 119.914 0.166 0.000 3.147 40 V HA 0.506 4.625 4.120 -0.002 0.000 0.306 40 V C -0.348 175.881 176.094 0.224 0.000 1.209 40 V CA -0.996 61.360 62.300 0.093 0.000 1.023 40 V CB 1.348 33.167 31.823 -0.005 0.000 1.059 40 V HN 0.359 nan 8.190 nan 0.000 0.435 41 H N 2.340 121.591 119.070 0.301 0.000 2.970 41 H HA 0.429 4.984 4.556 -0.002 0.000 0.226 41 H C -0.162 175.235 175.328 0.115 0.000 1.909 41 H CA 0.275 56.421 56.048 0.163 0.000 1.388 41 H CB -0.041 29.811 29.762 0.149 0.000 1.773 41 H HN 0.743 nan 8.280 nan 0.000 0.559 42 N N 0.649 119.467 118.700 0.196 0.000 2.500 42 N HA 0.087 4.826 4.740 -0.002 0.000 0.291 42 N C 0.780 176.350 175.510 0.101 0.000 1.092 42 N CA -0.674 52.475 53.050 0.164 0.000 0.890 42 N CB 1.112 39.727 38.487 0.214 0.000 1.466 42 N HN 0.205 nan 8.380 nan 0.000 0.507 43 R N 2.565 123.119 120.500 0.090 0.000 2.096 43 R HA -0.227 4.112 4.340 -0.002 0.000 0.240 43 R C 1.248 177.598 176.300 0.083 0.000 1.139 43 R CA 1.769 57.900 56.100 0.052 0.000 0.952 43 R CB -0.328 30.009 30.300 0.062 0.000 0.854 43 R HN 0.746 nan 8.270 nan 0.000 0.436 44 Y N 0.673 120.993 120.300 0.033 0.000 2.145 44 Y HA -0.193 4.356 4.550 -0.002 0.000 0.286 44 Y C 1.976 177.910 175.900 0.056 0.000 1.145 44 Y CA 1.650 59.775 58.100 0.041 0.000 1.148 44 Y CB -0.412 38.077 38.460 0.050 0.000 0.981 44 Y HN -0.131 nan 8.280 nan 0.000 0.507 45 V N -0.748 119.149 119.914 -0.028 0.000 2.295 45 V HA -0.305 3.814 4.120 -0.002 0.000 0.246 45 V C 2.393 178.433 176.094 -0.090 0.000 1.049 45 V CA 1.804 64.052 62.300 -0.086 0.000 1.024 45 V CB -0.894 30.996 31.823 0.112 0.000 0.648 45 V HN 0.359 nan 8.190 nan 0.000 0.447 46 V N 0.113 119.963 119.914 -0.105 0.000 2.343 46 V HA -0.245 3.874 4.120 -0.002 0.000 0.247 46 V C 2.281 178.299 176.094 -0.128 0.000 1.051 46 V CA 2.158 64.307 62.300 -0.252 0.000 1.036 46 V CB -0.722 30.801 31.823 -0.500 0.000 0.654 46 V HN 0.534 nan 8.190 nan 0.000 0.451 47 D N 0.134 120.468 120.400 -0.110 0.000 2.117 47 D HA -0.118 4.521 4.640 -0.002 0.000 0.197 47 D C 2.463 178.730 176.300 -0.055 0.000 0.987 47 D CA 1.696 55.663 54.000 -0.055 0.000 0.829 47 D CB -0.256 40.526 40.800 -0.030 0.000 0.961 47 D HN 0.385 nan 8.370 nan 0.000 0.460 48 S N 0.269 115.869 115.700 -0.166 0.000 2.356 48 S HA -0.069 4.399 4.470 -0.002 0.000 0.223 48 S C 2.211 176.786 174.600 -0.042 0.000 1.032 48 S CA 0.550 58.648 58.200 -0.171 0.000 1.005 48 S CB -0.264 62.706 63.200 -0.383 0.000 0.867 48 S HN 0.244 nan 8.310 nan 0.000 0.449 49 L N 1.009 122.249 121.223 0.028 0.000 2.083 49 L HA -0.085 4.253 4.340 -0.002 0.000 0.209 49 L C 2.736 179.682 176.870 0.127 0.000 1.083 49 L CA 1.191 56.096 54.840 0.110 0.000 0.752 49 L CB -0.432 41.777 42.059 0.251 0.000 0.899 49 L HN 0.264 nan 8.230 nan 0.000 0.433 50 R N 0.225 120.855 120.500 0.216 0.000 2.081 50 R HA -0.199 4.140 4.340 -0.002 0.000 0.235 50 R C 2.298 178.632 176.300 0.057 0.000 1.131 50 R CA 1.368 57.573 56.100 0.176 0.000 0.960 50 R CB -0.150 30.275 30.300 0.208 0.000 0.856 50 R HN 0.221 nan 8.270 nan 0.000 0.436 51 E N 0.470 120.692 120.200 0.037 0.000 2.268 51 E HA -0.163 4.186 4.350 -0.002 0.000 0.195 51 E C 1.195 177.797 176.600 0.003 0.000 0.995 51 E CA 0.834 57.242 56.400 0.014 0.000 0.836 51 E CB 0.157 29.860 29.700 0.005 0.000 0.763 51 E HN 0.196 nan 8.360 nan 0.000 0.491 52 R N -1.059 119.441 120.500 0.001 0.000 2.300 52 R HA 0.096 4.434 4.340 -0.002 0.000 0.199 52 R C 1.278 177.562 176.300 -0.026 0.000 0.920 52 R CA 0.764 56.859 56.100 -0.009 0.000 1.046 52 R CB 0.567 30.863 30.300 -0.006 0.000 0.984 52 R HN 0.317 nan 8.270 nan 0.000 0.493 53 G N -0.490 108.286 108.800 -0.040 0.000 2.205 53 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.180 53 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.180 53 G C 0.103 174.910 174.900 -0.155 0.000 1.004 53 G CA -0.093 44.960 45.100 -0.079 0.000 0.670 53 G HN 0.469 nan 8.290 nan 0.000 0.496 54 A N 0.202 122.922 122.820 -0.166 0.000 2.363 54 A HA 0.744 5.063 4.320 -0.002 0.000 0.270 54 A C -0.187 177.145 177.584 -0.420 0.000 1.121 54 A CA 0.070 51.899 52.037 -0.347 0.000 0.800 54 A CB 0.368 19.122 19.000 -0.410 0.000 1.052 54 A HN 0.694 nan 8.150 nan 0.000 0.493 55 I N 2.534 122.769 120.570 -0.559 0.000 2.355 55 I HA 0.326 4.495 4.170 -0.002 0.000 0.288 55 I C -0.871 175.022 176.117 -0.375 0.000 0.999 55 I CA -0.041 61.025 61.300 -0.391 0.000 1.163 55 I CB 0.883 38.600 38.000 -0.471 0.000 1.316 55 I HN 0.454 nan 8.210 nan 0.000 0.454 56 F N 7.497 127.450 119.950 0.006 0.000 2.411 56 F HA 0.564 5.090 4.527 -0.002 0.000 0.355 56 F C 0.352 176.199 175.800 0.077 0.000 1.117 56 F CA -0.673 57.357 58.000 0.051 0.000 1.139 56 F CB 0.663 39.676 39.000 0.022 0.000 1.120 56 F HN 0.277 nan 8.300 nan 0.000 0.493 57 I N -1.259 119.457 120.570 0.243 0.000 3.067 57 I HA 0.523 4.692 4.170 -0.002 0.000 0.312 57 I C 0.320 176.544 176.117 0.178 0.000 1.073 57 I CA -0.769 60.647 61.300 0.194 0.000 1.016 57 I CB 1.468 39.583 38.000 0.192 0.000 1.227 57 I HN 0.545 nan 8.210 nan 0.000 0.456 58 E N 0.071 120.350 120.200 0.132 0.000 2.201 58 E HA 0.167 4.516 4.350 -0.002 0.000 0.193 58 E C -0.150 176.515 176.600 0.108 0.000 0.957 58 E CA 0.469 56.941 56.400 0.119 0.000 0.858 58 E CB 0.378 30.128 29.700 0.083 0.000 0.816 58 E HN 0.634 nan 8.360 nan 0.000 0.475 59 Q N 0.122 119.974 119.800 0.087 0.000 2.375 59 Q HA 0.249 4.587 4.340 -0.002 0.000 0.271 59 Q C 0.332 176.368 176.000 0.060 0.000 1.074 59 Q CA -0.463 55.380 55.803 0.067 0.000 0.808 59 Q CB 2.050 30.814 28.738 0.042 0.000 1.327 59 Q HN 0.013 nan 8.270 nan 0.000 0.441 60 I N 0.760 121.366 120.570 0.060 0.000 2.530 60 I HA -0.281 3.888 4.170 -0.002 0.000 0.257 60 I C 2.163 178.275 176.117 -0.008 0.000 1.179 60 I CA 1.532 62.858 61.300 0.043 0.000 1.440 60 I CB -0.474 37.565 38.000 0.066 0.000 1.087 60 I HN 0.624 nan 8.210 nan 0.000 0.440 61 S N -0.253 115.445 115.700 -0.003 0.000 2.507 61 S HA -0.116 4.353 4.470 -0.002 0.000 0.235 61 S C 1.603 176.181 174.600 -0.036 0.000 0.988 61 S CA 0.740 58.928 58.200 -0.021 0.000 0.944 61 S CB -0.564 62.631 63.200 -0.008 0.000 0.762 61 S HN 0.591 nan 8.310 nan 0.000 0.526 62 E N 0.734 120.917 120.200 -0.028 0.000 2.442 62 E HA 0.126 4.475 4.350 -0.002 0.000 0.195 62 E C -0.435 176.086 176.600 -0.131 0.000 1.030 62 E CA 0.030 56.411 56.400 -0.031 0.000 0.869 62 E CB 0.264 29.981 29.700 0.029 0.000 0.857 62 E HN 0.352 nan 8.360 nan 0.000 0.505 63 V N 3.432 123.217 119.914 -0.215 0.000 2.432 63 V HA 0.170 4.289 4.120 -0.002 0.000 0.275 63 V C -2.157 173.711 176.094 -0.378 0.000 1.043 63 V CA -1.831 60.173 62.300 -0.493 0.000 0.925 63 V CB 0.833 32.404 31.823 -0.421 0.000 0.985 63 V HN -0.019 nan 8.190 nan 0.000 0.466 64 P HA 0.239 nan 4.420 nan 0.000 0.274 64 P C -0.662 176.522 177.300 -0.194 0.000 1.231 64 P CA -0.519 62.441 63.100 -0.234 0.000 0.790 64 P CB 0.480 32.076 31.700 -0.173 0.000 0.951 65 D N 0.473 120.800 120.400 -0.122 0.000 2.423 65 D HA 0.312 4.951 4.640 -0.002 0.000 0.238 65 D C 1.564 177.810 176.300 -0.090 0.000 1.142 65 D CA 1.756 55.696 54.000 -0.100 0.000 0.884 65 D CB -0.096 40.662 40.800 -0.070 0.000 1.199 65 D HN 0.648 nan 8.370 nan 0.000 0.438 66 G N 0.168 108.913 108.800 -0.091 0.000 2.179 66 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.260 66 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.260 66 G C 0.514 175.363 174.900 -0.085 0.000 0.977 66 G CA 0.452 45.505 45.100 -0.079 0.000 0.641 66 G HN 0.810 nan 8.290 nan 0.000 0.533 67 A N 0.005 122.764 122.820 -0.102 0.000 2.246 67 A HA 0.772 5.091 4.320 -0.002 0.000 0.291 67 A C 0.373 177.893 177.584 -0.106 0.000 1.103 67 A CA -0.325 51.673 52.037 -0.064 0.000 0.844 67 A CB 0.504 19.448 19.000 -0.094 0.000 1.136 67 A HN 0.571 nan 8.150 nan 0.000 0.500 68 I N 0.859 121.404 120.570 -0.041 0.000 2.336 68 I HA 0.373 4.541 4.170 -0.002 0.000 0.292 68 I C -0.617 175.495 176.117 -0.008 0.000 0.991 68 I CA -0.194 61.040 61.300 -0.109 0.000 1.227 68 I CB 0.815 38.752 38.000 -0.104 0.000 1.366 68 I HN 0.521 nan 8.210 nan 0.000 0.466 69 L N 8.345 129.502 121.223 -0.110 0.000 2.365 69 L HA 0.664 5.003 4.340 -0.002 0.000 0.273 69 L C -0.929 175.854 176.870 -0.145 0.000 1.000 69 L CA -0.200 54.592 54.840 -0.080 0.000 0.819 69 L CB 1.744 43.723 42.059 -0.134 0.000 1.284 69 L HN 0.388 nan 8.230 nan 0.000 0.418 70 I N 4.660 125.202 120.570 -0.046 0.000 2.465 70 I HA 0.356 4.525 4.170 -0.002 0.000 0.291 70 I C -0.788 175.386 176.117 0.096 0.000 1.014 70 I CA -0.440 60.848 61.300 -0.021 0.000 1.093 70 I CB 1.623 39.666 38.000 0.071 0.000 1.267 70 I HN 0.476 nan 8.210 nan 0.000 0.431 71 F N 3.517 123.522 119.950 0.090 0.000 2.399 71 F HA 0.222 4.747 4.527 -0.003 0.000 0.342 71 F C 1.331 177.183 175.800 0.086 0.000 1.106 71 F CA -0.689 57.363 58.000 0.086 0.000 1.196 71 F CB 1.492 40.529 39.000 0.062 0.000 1.163 71 F HN 0.528 nan 8.300 nan 0.000 0.547 72 S N 2.192 118.081 115.700 0.314 0.000 2.596 72 S HA 0.264 4.733 4.470 -0.002 0.000 0.260 72 S C 1.006 175.627 174.600 0.034 0.000 1.336 72 S CA -0.347 57.973 58.200 0.201 0.000 0.993 72 S CB 1.388 64.786 63.200 0.331 0.000 0.923 72 S HN 0.782 nan 8.310 nan 0.000 0.567 73 A N 0.333 123.046 122.820 -0.180 0.000 2.070 73 A HA -0.024 4.295 4.320 -0.002 0.000 0.220 73 A C 1.642 179.018 177.584 -0.348 0.000 1.159 73 A CA 1.532 53.392 52.037 -0.295 0.000 0.656 73 A CB -1.266 17.502 19.000 -0.387 0.000 0.800 73 A HN 0.991 nan 8.150 nan 0.000 0.453 74 H N -0.805 118.229 119.070 -0.061 0.000 2.547 74 H HA 0.395 4.949 4.556 -0.002 0.000 0.272 74 H C 1.319 176.635 175.328 -0.019 0.000 0.989 74 H CA 0.373 56.391 56.048 -0.050 0.000 1.214 74 H CB -0.122 29.573 29.762 -0.111 0.000 1.389 74 H HN 0.722 nan 8.280 nan 0.000 0.577 75 G N -0.040 108.791 108.800 0.052 0.000 2.707 75 G HA2 0.001 3.960 3.960 -0.002 0.000 0.686 75 G HA3 0.001 3.960 3.960 -0.002 0.000 0.686 75 G C -0.591 174.341 174.900 0.052 0.000 1.315 75 G CA -0.502 44.640 45.100 0.071 0.000 0.832 75 G HN 0.754 nan 8.290 nan 0.000 0.573 76 V N -2.365 117.544 119.914 -0.008 0.000 3.130 76 V HA 0.985 5.104 4.120 -0.002 0.000 0.310 76 V C 0.679 176.680 176.094 -0.156 0.000 1.158 76 V CA 0.214 62.404 62.300 -0.183 0.000 1.029 76 V CB 1.436 32.915 31.823 -0.573 0.000 1.057 76 V HN 2.529 nan 8.190 nan 0.000 0.436 77 S N 1.152 116.747 115.700 -0.175 0.000 2.608 77 S HA 0.248 4.717 4.470 -0.002 0.000 0.261 77 S C 0.761 175.267 174.600 -0.156 0.000 1.314 77 S CA -0.264 57.836 58.200 -0.166 0.000 0.992 77 S CB 0.982 64.111 63.200 -0.119 0.000 0.935 77 S HN 0.823 nan 8.310 nan 0.000 0.564 78 Q N 0.585 120.309 119.800 -0.127 0.000 2.167 78 Q HA -0.060 4.278 4.340 -0.002 0.000 0.202 78 Q C 2.529 178.486 176.000 -0.071 0.000 0.970 78 Q CA 1.684 57.434 55.803 -0.089 0.000 0.855 78 Q CB -1.115 27.576 28.738 -0.078 0.000 0.911 78 Q HN 0.916 nan 8.270 nan 0.000 0.438 79 A N 0.276 123.054 122.820 -0.071 0.000 1.902 79 A HA -0.132 4.186 4.320 -0.002 0.000 0.217 79 A C 2.413 179.966 177.584 -0.051 0.000 1.181 79 A CA 1.583 53.589 52.037 -0.051 0.000 0.623 79 A CB -0.612 18.360 19.000 -0.046 0.000 0.818 79 A HN 0.213 nan 8.150 nan 0.000 0.443 80 V N -0.155 119.706 119.914 -0.088 0.000 2.358 80 V HA -0.209 3.910 4.120 -0.002 0.000 0.246 80 V C 2.628 178.674 176.094 -0.079 0.000 1.047 80 V CA 2.145 64.385 62.300 -0.100 0.000 1.035 80 V CB -0.780 30.928 31.823 -0.192 0.000 0.658 80 V HN 0.677 nan 8.190 nan 0.000 0.452 81 R N 0.483 120.909 120.500 -0.123 0.000 2.081 81 R HA -0.164 4.175 4.340 -0.002 0.000 0.235 81 R C 2.156 178.507 176.300 0.085 0.000 1.131 81 R CA 1.878 57.990 56.100 0.019 0.000 0.960 81 R CB -0.243 30.057 30.300 0.000 0.000 0.856 81 R HN 0.520 nan 8.270 nan 0.000 0.436 82 N N 0.701 119.415 118.700 0.023 0.000 2.244 82 N HA -0.184 4.555 4.740 -0.002 0.000 0.183 82 N C 1.499 177.023 175.510 0.024 0.000 1.016 82 N CA 1.108 54.170 53.050 0.019 0.000 0.866 82 N CB -0.147 38.338 38.487 -0.004 0.000 0.980 82 N HN 0.454 nan 8.380 nan 0.000 0.430 83 E N 0.889 121.105 120.200 0.026 0.000 2.077 83 E HA -0.091 4.257 4.350 -0.002 0.000 0.193 83 E C 1.773 178.398 176.600 0.042 0.000 0.989 83 E CA 0.991 57.406 56.400 0.025 0.000 0.800 83 E CB 0.040 29.753 29.700 0.023 0.000 0.746 83 E HN 0.295 nan 8.360 nan 0.000 0.452 84 A N 1.227 124.106 122.820 0.097 0.000 1.930 84 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 84 A C 2.014 179.616 177.584 0.030 0.000 1.175 84 A CA 1.437 53.532 52.037 0.097 0.000 0.627 84 A CB -0.296 18.860 19.000 0.260 0.000 0.815 84 A HN 0.128 nan 8.150 nan 0.000 0.443 85 K N 0.396 120.821 120.400 0.043 0.000 2.147 85 K HA -0.111 4.208 4.320 -0.002 0.000 0.205 85 K C 2.172 178.763 176.600 -0.014 0.000 1.049 85 K CA 1.563 57.853 56.287 0.005 0.000 0.936 85 K CB -0.162 32.348 32.500 0.017 0.000 0.722 85 K HN 0.663 nan 8.250 nan 0.000 0.446 86 S N 0.227 115.922 115.700 -0.008 0.000 2.527 86 S HA 0.066 4.535 4.470 -0.002 0.000 0.222 86 S C 0.855 175.440 174.600 -0.026 0.000 0.985 86 S CA -0.102 58.088 58.200 -0.016 0.000 0.921 86 S CB 0.100 63.293 63.200 -0.012 0.000 0.772 86 S HN 0.025 nan 8.310 nan 0.000 0.529 87 R N 1.999 122.481 120.500 -0.030 0.000 2.528 87 R HA 0.301 4.639 4.340 -0.002 0.000 0.271 87 R C -0.662 175.601 176.300 -0.063 0.000 1.056 87 R CA -0.516 55.556 56.100 -0.045 0.000 1.117 87 R CB 0.181 30.452 30.300 -0.048 0.000 1.085 87 R HN 0.208 nan 8.270 nan 0.000 0.530 88 D N 2.391 122.750 120.400 -0.068 0.000 2.619 88 D HA 0.204 4.843 4.640 -0.002 0.000 0.224 88 D C -0.678 175.561 176.300 -0.103 0.000 1.133 88 D CA 0.056 54.010 54.000 -0.077 0.000 1.017 88 D CB -0.610 40.151 40.800 -0.065 0.000 1.077 88 D HN 0.235 nan 8.370 nan 0.000 0.503 89 L N 0.375 121.524 121.223 -0.123 0.000 2.376 89 L HA 0.451 4.789 4.340 -0.002 0.000 0.258 89 L C 0.177 176.916 176.870 -0.219 0.000 1.013 89 L CA -0.973 53.768 54.840 -0.164 0.000 0.822 89 L CB 2.445 44.407 42.059 -0.163 0.000 1.388 89 L HN -0.171 nan 8.230 nan 0.000 0.413 90 T N 1.633 116.014 114.554 -0.288 0.000 2.743 90 T HA 0.476 4.825 4.350 -0.002 0.000 0.292 90 T C -0.305 174.057 174.700 -0.563 0.000 0.972 90 T CA -0.311 61.531 62.100 -0.430 0.000 0.967 90 T CB 1.068 69.646 68.868 -0.484 0.000 0.926 90 T HN 0.176 nan 8.240 nan 0.000 0.459 91 V N 4.860 124.410 119.914 -0.606 0.000 2.435 91 V HA 0.567 4.686 4.120 -0.002 0.000 0.290 91 V C -0.781 174.878 176.094 -0.726 0.000 1.030 91 V CA -0.832 61.089 62.300 -0.632 0.000 0.881 91 V CB 1.087 32.581 31.823 -0.548 0.000 0.983 91 V HN 0.715 nan 8.190 nan 0.000 0.445 92 F N 2.094 121.869 119.950 -0.292 0.000 2.493 92 F HA 0.445 4.971 4.527 -0.003 0.000 0.329 92 F C 0.067 175.740 175.800 -0.211 0.000 1.126 92 F CA -1.194 56.697 58.000 -0.180 0.000 0.937 92 F CB 1.610 40.549 39.000 -0.102 0.000 1.146 92 F HN 0.419 nan 8.300 nan 0.000 0.442 93 D N 2.628 123.072 120.400 0.074 0.000 2.396 93 D HA 0.429 5.068 4.640 -0.002 0.000 0.225 93 D C 0.392 176.762 176.300 0.117 0.000 1.121 93 D CA -0.034 54.039 54.000 0.123 0.000 0.853 93 D CB 1.503 42.415 40.800 0.186 0.000 1.043 93 D HN 0.612 nan 8.370 nan 0.000 0.500 94 A N 3.295 126.188 122.820 0.121 0.000 2.337 94 A HA 0.133 4.451 4.320 -0.002 0.000 0.227 94 A C 0.950 178.539 177.584 0.007 0.000 1.259 94 A CA -0.211 51.858 52.037 0.052 0.000 0.870 94 A CB -0.307 18.721 19.000 0.048 0.000 0.927 94 A HN 0.477 nan 8.150 nan 0.000 0.497 95 T N 0.679 115.252 114.554 0.032 0.000 2.908 95 T HA 0.081 4.430 4.350 -0.002 0.000 0.301 95 T C 0.484 175.109 174.700 -0.125 0.000 1.019 95 T CA 0.208 62.279 62.100 -0.048 0.000 1.152 95 T CB 0.034 68.874 68.868 -0.048 0.000 0.966 95 T HN 0.460 nan 8.240 nan 0.000 0.540 96 C N 6.654 125.858 119.300 -0.160 0.000 2.653 96 C HA 0.173 4.632 4.460 -0.002 0.000 0.421 96 C C -0.740 174.082 174.990 -0.281 0.000 1.334 96 C CA -1.719 57.182 59.018 -0.196 0.000 1.885 96 C CB 0.024 27.694 27.740 -0.117 0.000 2.645 96 C HN 0.706 nan 8.230 nan 0.000 0.601 97 P HA -0.124 nan 4.420 nan 0.000 0.217 97 P C 1.272 178.408 177.300 -0.274 0.000 1.148 97 P CA 1.618 64.439 63.100 -0.465 0.000 0.828 97 P CB -0.022 31.149 31.700 -0.882 0.000 0.783 98 L N -2.112 119.000 121.223 -0.186 0.000 2.376 98 L HA -0.057 4.282 4.340 -0.002 0.000 0.219 98 L C 2.086 178.913 176.870 -0.072 0.000 1.133 98 L CA 0.726 55.544 54.840 -0.036 0.000 0.816 98 L CB -0.542 41.582 42.059 0.109 0.000 0.933 98 L HN -0.090 nan 8.230 nan 0.000 0.449 99 V N -0.968 118.856 119.914 -0.150 0.000 2.500 99 V HA -0.153 3.966 4.120 -0.002 0.000 0.243 99 V C 2.472 178.334 176.094 -0.385 0.000 1.039 99 V CA 1.749 63.918 62.300 -0.219 0.000 1.053 99 V CB -0.053 31.620 31.823 -0.250 0.000 0.695 99 V HN 0.370 nan 8.190 nan 0.000 0.463 100 T N -0.128 114.204 114.554 -0.370 0.000 2.759 100 T HA -0.267 4.082 4.350 -0.002 0.000 0.269 100 T C 1.929 176.556 174.700 -0.122 0.000 1.042 100 T CA 1.840 63.757 62.100 -0.306 0.000 1.140 100 T CB -0.210 68.545 68.868 -0.187 0.000 0.864 100 T HN 0.400 nan 8.240 nan 0.000 0.455 101 K N 0.744 121.085 120.400 -0.098 0.000 2.032 101 K HA -0.125 4.194 4.320 -0.002 0.000 0.209 101 K C 2.162 178.762 176.600 0.001 0.000 1.048 101 K CA 1.386 57.651 56.287 -0.036 0.000 0.927 101 K CB -0.291 32.194 32.500 -0.026 0.000 0.712 101 K HN 0.201 nan 8.250 nan 0.000 0.441 102 V N 0.759 120.680 119.914 0.011 0.000 2.358 102 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 102 V C 2.128 178.310 176.094 0.148 0.000 1.047 102 V CA 1.845 64.184 62.300 0.066 0.000 1.035 102 V CB -0.792 31.080 31.823 0.081 0.000 0.658 102 V HN 0.371 nan 8.190 nan 0.000 0.452 103 H N -0.730 118.333 119.070 -0.013 0.000 2.353 103 H HA -0.184 4.370 4.556 -0.003 0.000 0.298 103 H C 2.190 177.508 175.328 -0.017 0.000 1.103 103 H CA 2.127 58.167 56.048 -0.013 0.000 1.293 103 H CB -0.492 29.258 29.762 -0.021 0.000 1.372 103 H HN 0.294 nan 8.280 nan 0.000 0.501 104 M N 0.091 119.761 119.600 0.116 0.000 2.108 104 M HA -0.149 4.329 4.480 -0.002 0.000 0.261 104 M C 1.983 178.295 176.300 0.020 0.000 1.066 104 M CA 1.448 56.776 55.300 0.045 0.000 1.107 104 M CB 0.150 32.763 32.600 0.021 0.000 1.356 104 M HN 0.120 nan 8.290 nan 0.000 0.406 105 E N -0.720 119.493 120.200 0.022 0.000 2.106 105 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 105 E C 2.178 178.788 176.600 0.016 0.000 0.984 105 E CA 1.179 57.581 56.400 0.004 0.000 0.806 105 E CB -0.530 29.163 29.700 -0.012 0.000 0.750 105 E HN 0.349 nan 8.360 nan 0.000 0.458 106 V N 1.497 121.433 119.914 0.036 0.000 2.358 106 V HA -0.193 3.926 4.120 -0.002 0.000 0.246 106 V C 2.406 178.506 176.094 0.010 0.000 1.047 106 V CA 1.657 63.996 62.300 0.065 0.000 1.035 106 V CB -0.785 31.075 31.823 0.062 0.000 0.658 106 V HN 0.228 nan 8.190 nan 0.000 0.452 107 A N -0.071 122.729 122.820 -0.034 0.000 1.933 107 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 107 A C 2.401 179.922 177.584 -0.105 0.000 1.175 107 A CA 1.954 53.935 52.037 -0.093 0.000 0.628 107 A CB -0.540 18.423 19.000 -0.061 0.000 0.814 107 A HN 0.478 nan 8.150 nan 0.000 0.444 108 R N -0.423 120.043 120.500 -0.056 0.000 2.073 108 R HA -0.107 4.232 4.340 -0.002 0.000 0.234 108 R C 2.339 178.605 176.300 -0.057 0.000 1.134 108 R CA 1.447 57.517 56.100 -0.049 0.000 0.952 108 R CB -0.395 29.889 30.300 -0.026 0.000 0.850 108 R HN 0.443 nan 8.270 nan 0.000 0.433 109 A N -0.175 122.629 122.820 -0.026 0.000 1.902 109 A HA -0.175 4.143 4.320 -0.002 0.000 0.217 109 A C 2.169 179.701 177.584 -0.088 0.000 1.181 109 A CA 1.909 53.961 52.037 0.025 0.000 0.623 109 A CB -0.832 18.263 19.000 0.158 0.000 0.818 109 A HN 0.466 nan 8.150 nan 0.000 0.443 110 S N -0.755 114.712 115.700 -0.389 0.000 2.370 110 S HA -0.226 4.243 4.470 -0.002 0.000 0.226 110 S C 2.218 176.573 174.600 -0.408 0.000 1.033 110 S CA 1.651 59.304 58.200 -0.911 0.000 1.011 110 S CB -0.396 62.177 63.200 -1.046 0.000 0.852 110 S HN 0.616 nan 8.310 nan 0.000 0.457 111 R N 0.396 120.749 120.500 -0.244 0.000 2.083 111 R HA -0.001 4.338 4.340 -0.002 0.000 0.237 111 R C 2.369 178.610 176.300 -0.099 0.000 1.137 111 R CA 1.559 57.572 56.100 -0.145 0.000 0.951 111 R CB -0.170 30.070 30.300 -0.101 0.000 0.851 111 R HN 0.376 nan 8.270 nan 0.000 0.434 112 R N -0.955 119.500 120.500 -0.075 0.000 2.276 112 R HA 0.055 4.394 4.340 -0.002 0.000 0.203 112 R C 1.090 177.381 176.300 -0.016 0.000 1.017 112 R CA 0.618 56.698 56.100 -0.034 0.000 1.010 112 R CB 0.201 30.493 30.300 -0.014 0.000 0.900 112 R HN 0.546 nan 8.270 nan 0.000 0.469 113 G N 2.293 111.074 108.800 -0.033 0.000 2.153 113 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.252 113 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.252 113 G C -0.204 174.759 174.900 0.104 0.000 0.994 113 G CA 0.585 45.699 45.100 0.024 0.000 0.698 113 G HN 0.596 nan 8.290 nan 0.000 0.521 114 E N 0.402 120.673 120.200 0.118 0.000 2.249 114 E HA 0.593 4.942 4.350 -0.002 0.000 0.280 114 E C 0.047 176.768 176.600 0.202 0.000 1.016 114 E CA -0.887 55.587 56.400 0.124 0.000 0.830 114 E CB 1.301 31.045 29.700 0.075 0.000 1.081 114 E HN 0.460 nan 8.360 nan 0.000 0.395 115 E N 1.627 121.900 120.200 0.121 0.000 2.398 115 E HA 0.173 4.521 4.350 -0.002 0.000 0.263 115 E C -0.729 175.885 176.600 0.025 0.000 1.046 115 E CA 0.113 56.545 56.400 0.054 0.000 0.908 115 E CB 1.100 30.875 29.700 0.125 0.000 0.963 115 E HN 0.401 nan 8.360 nan 0.000 0.431 116 S N 1.731 117.382 115.700 -0.081 0.000 2.548 116 S HA 0.493 4.961 4.470 -0.002 0.000 0.286 116 S C -0.847 173.757 174.600 0.005 0.000 1.098 116 S CA -0.748 57.439 58.200 -0.021 0.000 0.930 116 S CB 0.989 64.195 63.200 0.009 0.000 1.070 116 S HN 0.270 nan 8.310 nan 0.000 0.480 117 I N 2.744 123.354 120.570 0.066 0.000 2.406 117 I HA 0.426 4.595 4.170 -0.002 0.000 0.290 117 I C -0.603 175.574 176.117 0.100 0.000 0.999 117 I CA -0.527 60.824 61.300 0.086 0.000 1.124 117 I CB 1.424 39.453 38.000 0.048 0.000 1.289 117 I HN 0.501 nan 8.210 nan 0.000 0.441 118 L N 7.051 128.306 121.223 0.054 0.000 2.307 118 L HA 0.560 4.899 4.340 -0.002 0.000 0.284 118 L C -0.566 176.312 176.870 0.014 0.000 1.023 118 L CA -0.688 54.181 54.840 0.048 0.000 0.810 118 L CB 1.646 43.713 42.059 0.014 0.000 1.231 118 L HN 0.449 nan 8.230 nan 0.000 0.423 119 I N 4.638 125.214 120.570 0.011 0.000 2.304 119 I HA 0.560 4.729 4.170 -0.002 0.000 0.291 119 I C 0.527 176.575 176.117 -0.115 0.000 1.018 119 I CA -0.086 61.174 61.300 -0.066 0.000 1.260 119 I CB 1.314 39.270 38.000 -0.073 0.000 1.390 119 I HN 0.716 nan 8.210 nan 0.000 0.475 120 G N 4.992 113.680 108.800 -0.186 0.000 2.430 120 G HA2 0.320 4.278 3.960 -0.002 0.000 0.300 120 G HA3 0.320 4.278 3.960 -0.002 0.000 0.300 120 G C -1.575 173.133 174.900 -0.321 0.000 1.330 120 G CA -0.693 44.243 45.100 -0.274 0.000 0.813 120 G HN 0.457 nan 8.290 nan 0.000 0.487 121 H N 0.381 119.445 119.070 -0.009 0.000 2.519 121 H HA 0.620 5.175 4.556 -0.002 0.000 0.316 121 H C 0.805 176.163 175.328 0.050 0.000 1.065 121 H CA 0.217 56.275 56.048 0.018 0.000 1.264 121 H CB 1.370 31.147 29.762 0.026 0.000 1.413 121 H HN 0.797 nan 8.280 nan 0.000 0.465 122 A N 1.907 124.814 122.820 0.145 0.000 2.531 122 A HA 0.367 4.686 4.320 -0.002 0.000 0.236 122 A C 1.491 179.138 177.584 0.105 0.000 1.062 122 A CA 0.908 53.003 52.037 0.096 0.000 0.760 122 A CB -0.383 18.655 19.000 0.063 0.000 0.995 122 A HN 1.044 nan 8.150 nan 0.000 0.501 123 G N 0.261 109.112 108.800 0.083 0.000 2.268 123 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.240 123 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.240 123 G C 0.433 175.374 174.900 0.069 0.000 1.010 123 G CA 0.459 45.595 45.100 0.061 0.000 0.618 123 G HN 1.327 nan 8.290 nan 0.000 0.516 124 H N 3.334 122.429 119.070 0.041 0.000 2.764 124 H HA 0.236 4.791 4.556 -0.002 0.000 0.341 124 H C -0.541 174.797 175.328 0.016 0.000 1.072 124 H CA -0.454 55.619 56.048 0.042 0.000 1.444 124 H CB 1.715 31.531 29.762 0.090 0.000 1.458 124 H HN 0.176 nan 8.280 nan 0.000 0.572 125 P HA -0.189 nan 4.420 nan 0.000 0.218 125 P C 1.228 178.590 177.300 0.103 0.000 1.148 125 P CA 1.287 64.310 63.100 -0.130 0.000 0.822 125 P CB 0.295 31.686 31.700 -0.516 0.000 0.784 126 E N 0.028 120.476 120.200 0.413 0.000 2.072 126 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 126 E C 1.985 178.707 176.600 0.203 0.000 0.985 126 E CA 0.920 57.510 56.400 0.318 0.000 0.801 126 E CB -0.234 29.640 29.700 0.289 0.000 0.750 126 E HN -0.034 nan 8.360 nan 0.000 0.452 127 V N 1.479 121.510 119.914 0.195 0.000 2.343 127 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 127 V C 2.434 178.562 176.094 0.056 0.000 1.051 127 V CA 2.206 64.565 62.300 0.098 0.000 1.036 127 V CB -0.573 31.307 31.823 0.095 0.000 0.654 127 V HN 0.390 nan 8.190 nan 0.000 0.451 128 E N 0.443 120.677 120.200 0.057 0.000 2.051 128 E HA -0.196 4.152 4.350 -0.002 0.000 0.192 128 E C 2.271 178.857 176.600 -0.024 0.000 0.991 128 E CA 1.565 57.970 56.400 0.009 0.000 0.799 128 E CB -0.465 29.236 29.700 0.002 0.000 0.748 128 E HN 0.559 nan 8.360 nan 0.000 0.449 129 G N -0.315 108.482 108.800 -0.004 0.000 2.402 129 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.216 129 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.216 129 G C 1.611 176.368 174.900 -0.238 0.000 1.162 129 G CA 1.245 46.310 45.100 -0.058 0.000 0.777 129 G HN 0.276 nan 8.290 nan 0.000 0.539 130 T N 1.225 115.717 114.554 -0.105 0.000 2.812 130 T HA -0.017 4.331 4.350 -0.002 0.000 0.264 130 T C 2.510 177.130 174.700 -0.134 0.000 1.042 130 T CA 1.095 63.091 62.100 -0.173 0.000 1.140 130 T CB -0.186 68.722 68.868 0.067 0.000 0.870 130 T HN 0.162 nan 8.240 nan 0.000 0.445 131 M N 0.941 120.499 119.600 -0.069 0.000 2.296 131 M HA 0.048 4.527 4.480 -0.002 0.000 0.265 131 M C 2.412 178.678 176.300 -0.056 0.000 1.064 131 M CA 1.033 56.300 55.300 -0.055 0.000 1.109 131 M CB -0.347 32.221 32.600 -0.053 0.000 1.396 131 M HN 0.309 nan 8.290 nan 0.000 0.430 132 G N -0.395 108.346 108.800 -0.098 0.000 2.776 132 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.209 132 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.209 132 G C 1.314 176.139 174.900 -0.125 0.000 1.145 132 G CA 0.196 45.236 45.100 -0.100 0.000 0.791 132 G HN 0.358 nan 8.290 nan 0.000 0.530 133 Q N -0.853 118.860 119.800 -0.145 0.000 2.384 133 Q HA 0.127 4.466 4.340 -0.002 0.000 0.207 133 Q C -0.392 175.567 176.000 -0.069 0.000 0.904 133 Q CA -0.241 55.474 55.803 -0.146 0.000 0.933 133 Q CB 0.404 29.017 28.738 -0.210 0.000 1.077 133 Q HN 0.608 nan 8.270 nan 0.000 0.522 134 Y N 1.370 121.597 120.300 -0.122 0.000 2.326 134 Y HA 0.100 4.650 4.550 -0.000 0.000 0.337 134 Y C 1.030 176.873 175.900 -0.094 0.000 1.023 134 Y CA 0.005 58.044 58.100 -0.102 0.000 1.143 134 Y CB 0.973 39.364 38.460 -0.115 0.000 1.183 134 Y HN 0.006 nan 8.280 nan 0.000 0.485 135 S N 1.541 117.126 115.700 -0.192 0.000 2.631 135 S HA 0.086 4.554 4.470 -0.002 0.000 0.246 135 S C 0.229 174.785 174.600 -0.075 0.000 1.068 135 S CA -0.464 57.688 58.200 -0.080 0.000 0.995 135 S CB -0.426 62.712 63.200 -0.102 0.000 0.944 135 S HN 0.738 nan 8.310 nan 0.000 0.529 136 N N 3.569 122.137 118.700 -0.220 0.000 2.417 136 N HA 0.120 4.859 4.740 -0.002 0.000 0.272 136 N C -1.974 173.573 175.510 0.062 0.000 1.304 136 N CA -1.045 51.941 53.050 -0.108 0.000 0.906 136 N CB 0.934 39.301 38.487 -0.200 0.000 1.135 136 N HN 0.113 nan 8.380 nan 0.000 0.483 137 P HA -0.127 nan 4.420 nan 0.000 0.220 137 P C 0.159 177.493 177.300 0.056 0.000 1.148 137 P CA 1.087 64.214 63.100 0.045 0.000 0.803 137 P CB 0.229 31.939 31.700 0.018 0.000 0.782 138 E N -0.709 119.522 120.200 0.051 0.000 2.418 138 E HA 0.022 4.371 4.350 -0.002 0.000 0.197 138 E C 1.466 178.117 176.600 0.085 0.000 1.026 138 E CA 0.494 56.926 56.400 0.053 0.000 0.862 138 E CB -0.208 29.512 29.700 0.033 0.000 0.799 138 E HN 0.277 nan 8.360 nan 0.000 0.518 139 G N 0.552 109.442 108.800 0.149 0.000 3.075 139 G HA2 0.583 4.541 3.960 -0.002 0.000 0.156 139 G HA3 0.583 4.541 3.960 -0.002 0.000 0.156 139 G C -0.123 174.826 174.900 0.083 0.000 1.403 139 G CA 0.094 45.317 45.100 0.205 0.000 1.033 139 G HN 0.251 nan 8.290 nan 0.000 0.589 140 G N -1.660 107.045 108.800 -0.158 0.000 2.473 140 G HA2 0.526 4.484 3.960 -0.002 0.000 0.298 140 G HA3 0.526 4.484 3.960 -0.002 0.000 0.298 140 G C -1.712 172.444 174.900 -1.239 0.000 1.575 140 G CA -0.527 44.207 45.100 -0.611 0.000 0.846 140 G HN 0.720 nan 8.290 nan 0.000 0.585 141 M N 1.686 120.498 119.600 -1.314 0.000 2.093 141 M HA 0.745 5.223 4.480 -0.002 0.000 0.297 141 M C -1.992 173.783 176.300 -0.875 0.000 0.938 141 M CA -0.864 53.823 55.300 -1.021 0.000 0.920 141 M CB 0.948 33.111 32.600 -0.728 0.000 1.517 141 M HN 0.480 nan 8.290 nan 0.000 0.427 142 Y N 3.969 124.144 120.300 -0.208 0.000 2.509 142 Y HA 0.758 5.307 4.550 -0.002 0.000 0.341 142 Y C -1.035 174.810 175.900 -0.092 0.000 1.038 142 Y CA -1.164 56.861 58.100 -0.127 0.000 1.089 142 Y CB 1.549 39.942 38.460 -0.112 0.000 1.241 142 Y HN 0.637 nan 8.280 nan 0.000 0.468 143 L N 3.995 125.267 121.223 0.082 0.000 2.322 143 L HA 0.848 5.187 4.340 -0.002 0.000 0.281 143 L C -0.986 175.896 176.870 0.020 0.000 1.014 143 L CA -0.817 54.040 54.840 0.028 0.000 0.815 143 L CB 1.473 43.536 42.059 0.007 0.000 1.247 143 L HN 0.511 nan 8.230 nan 0.000 0.421 144 V N 1.453 121.356 119.914 -0.018 0.000 2.789 144 V HA 0.659 4.778 4.120 -0.002 0.000 0.311 144 V C 0.001 176.042 176.094 -0.090 0.000 1.073 144 V CA -0.378 61.891 62.300 -0.052 0.000 0.921 144 V CB 1.744 33.523 31.823 -0.075 0.000 1.009 144 V HN 0.886 nan 8.190 nan 0.000 0.426 145 E N 2.121 122.267 120.200 -0.089 0.000 2.485 145 E HA 0.251 4.600 4.350 -0.002 0.000 0.213 145 E C 0.506 177.042 176.600 -0.108 0.000 0.923 145 E CA 0.720 57.058 56.400 -0.103 0.000 1.054 145 E CB 1.187 30.874 29.700 -0.021 0.000 1.077 145 E HN 0.945 nan 8.360 nan 0.000 0.509 146 S N -0.702 114.918 115.700 -0.132 0.000 2.638 146 S HA 0.329 4.798 4.470 -0.002 0.000 0.274 146 S C -2.584 171.836 174.600 -0.300 0.000 1.157 146 S CA -1.304 56.797 58.200 -0.165 0.000 0.826 146 S CB 1.973 65.108 63.200 -0.109 0.000 1.139 146 S HN -0.326 nan 8.310 nan 0.000 0.474 147 P HA -0.087 nan 4.420 nan 0.000 0.216 147 P C 1.021 177.635 177.300 -1.144 0.000 1.150 147 P CA 1.149 63.787 63.100 -0.770 0.000 0.837 147 P CB -0.012 31.369 31.700 -0.532 0.000 0.786 148 D N -0.498 119.559 120.400 -0.572 0.000 2.123 148 D HA -0.185 4.454 4.640 -0.002 0.000 0.196 148 D C 1.206 177.373 176.300 -0.222 0.000 0.992 148 D CA 1.211 55.039 54.000 -0.287 0.000 0.833 148 D CB -0.256 40.533 40.800 -0.019 0.000 0.954 148 D HN 0.060 nan 8.370 nan 0.000 0.455 149 D N -0.061 120.213 120.400 -0.211 0.000 2.178 149 D HA -0.107 4.531 4.640 -0.002 0.000 0.201 149 D C 2.245 178.466 176.300 -0.132 0.000 0.980 149 D CA 0.315 54.243 54.000 -0.120 0.000 0.842 149 D CB -0.082 40.660 40.800 -0.096 0.000 0.948 149 D HN 0.173 nan 8.370 nan 0.000 0.472 150 V N 0.013 119.751 119.914 -0.294 0.000 2.358 150 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 150 V C 2.138 178.199 176.094 -0.055 0.000 1.047 150 V CA 1.286 63.449 62.300 -0.229 0.000 1.035 150 V CB -0.730 30.811 31.823 -0.469 0.000 0.658 150 V HN 0.325 nan 8.190 nan 0.000 0.452 151 W N 0.315 121.577 121.300 -0.063 0.000 2.342 151 W HA -0.139 4.520 4.660 -0.002 0.000 0.297 151 W C 2.241 178.720 176.519 -0.066 0.000 1.213 151 W CA 0.331 57.623 57.345 -0.087 0.000 1.251 151 W CB -0.224 29.195 29.460 -0.068 0.000 1.136 151 W HN 0.127 nan 8.180 nan 0.000 0.526 152 K N 0.008 120.515 120.400 0.178 0.000 2.393 152 K HA 0.105 4.424 4.320 -0.002 0.000 0.193 152 K C 0.387 177.022 176.600 0.058 0.000 1.026 152 K CA -0.001 56.345 56.287 0.099 0.000 1.064 152 K CB -0.635 31.910 32.500 0.075 0.000 0.833 152 K HN 0.113 nan 8.250 nan 0.000 0.521 153 L N 1.914 123.174 121.223 0.061 0.000 2.453 153 L HA 0.080 4.418 4.340 -0.002 0.000 0.272 153 L C -0.496 176.394 176.870 0.034 0.000 1.182 153 L CA 0.904 55.761 54.840 0.027 0.000 0.858 153 L CB 0.738 42.825 42.059 0.046 0.000 1.120 153 L HN -0.049 nan 8.230 nan 0.000 0.474 154 T N 5.303 119.811 114.554 -0.076 0.000 2.809 154 T HA 0.615 4.964 4.350 -0.002 0.000 0.284 154 T C -0.595 173.964 174.700 -0.235 0.000 0.992 154 T CA -0.383 61.676 62.100 -0.068 0.000 0.957 154 T CB 1.159 70.010 68.868 -0.028 0.000 0.942 154 T HN 0.587 nan 8.240 nan 0.000 0.439 155 V N 1.719 121.529 119.914 -0.175 0.000 3.019 155 V HA 0.614 4.733 4.120 -0.002 0.000 0.317 155 V C 0.924 176.984 176.094 -0.057 0.000 1.094 155 V CA -1.005 61.143 62.300 -0.253 0.000 1.000 155 V CB 1.980 33.594 31.823 -0.347 0.000 1.060 155 V HN 0.685 nan 8.190 nan 0.000 0.443 156 K N 0.858 121.259 120.400 0.002 0.000 2.031 156 K HA 0.061 4.380 4.320 -0.002 0.000 0.205 156 K C 0.450 177.067 176.600 0.028 0.000 1.049 156 K CA 1.617 57.925 56.287 0.036 0.000 0.939 156 K CB -0.033 32.506 32.500 0.066 0.000 0.717 156 K HN 0.749 nan 8.250 nan 0.000 0.438 157 N N 0.691 119.402 118.700 0.018 0.000 2.558 157 N HA 0.045 4.784 4.740 -0.002 0.000 0.285 157 N C -0.624 174.889 175.510 0.005 0.000 1.112 157 N CA -0.127 52.937 53.050 0.022 0.000 0.857 157 N CB 1.223 39.728 38.487 0.029 0.000 1.376 157 N HN 0.018 nan 8.380 nan 0.000 0.526 158 E N 1.237 121.459 120.200 0.036 0.000 2.478 158 E HA -0.061 4.287 4.350 -0.002 0.000 0.198 158 E C 0.306 176.944 176.600 0.064 0.000 1.046 158 E CA 0.555 56.991 56.400 0.059 0.000 0.870 158 E CB 0.463 30.302 29.700 0.232 0.000 0.818 158 E HN 0.588 nan 8.360 nan 0.000 0.527 159 E N 1.133 121.363 120.200 0.051 0.000 2.216 159 E HA -0.021 4.328 4.350 -0.002 0.000 0.192 159 E C 0.365 176.987 176.600 0.036 0.000 0.988 159 E CA 0.765 57.194 56.400 0.048 0.000 0.834 159 E CB 0.136 29.861 29.700 0.041 0.000 0.772 159 E HN 0.153 nan 8.360 nan 0.000 0.479 160 K N 0.917 121.331 120.400 0.024 0.000 2.562 160 K HA 0.338 4.657 4.320 -0.002 0.000 0.206 160 K C -0.927 175.676 176.600 0.006 0.000 1.033 160 K CA -0.354 55.946 56.287 0.021 0.000 1.029 160 K CB 1.018 33.534 32.500 0.028 0.000 1.393 160 K HN -0.135 nan 8.250 nan 0.000 0.539 161 L N 1.129 122.350 121.223 -0.005 0.000 2.422 161 L HA 0.525 4.863 4.340 -0.002 0.000 0.264 161 L C -1.004 175.871 176.870 0.008 0.000 0.984 161 L CA -0.160 54.657 54.840 -0.039 0.000 0.819 161 L CB 2.252 44.211 42.059 -0.166 0.000 1.330 161 L HN 0.500 nan 8.230 nan 0.000 0.410 162 S N 2.198 117.912 115.700 0.022 0.000 2.595 162 S HA 0.874 5.343 4.470 -0.002 0.000 0.281 162 S C -0.878 173.786 174.600 0.107 0.000 1.117 162 S CA -0.670 57.552 58.200 0.037 0.000 0.873 162 S CB 1.770 64.966 63.200 -0.008 0.000 1.108 162 S HN 0.687 nan 8.310 nan 0.000 0.477 163 F N -0.416 119.528 119.950 -0.009 0.000 2.603 163 F HA 0.971 5.497 4.527 -0.001 0.000 0.317 163 F C -1.257 174.544 175.800 0.001 0.000 1.066 163 F CA -1.274 56.720 58.000 -0.011 0.000 0.941 163 F CB 1.331 40.324 39.000 -0.012 0.000 1.291 163 F HN 0.606 nan 8.300 nan 0.000 0.472 164 M N 1.306 121.028 119.600 0.203 0.000 2.664 164 M HA 0.713 5.192 4.480 -0.002 0.000 0.279 164 M C -0.546 175.875 176.300 0.202 0.000 1.275 164 M CA -0.348 55.006 55.300 0.091 0.000 0.829 164 M CB 2.634 35.258 32.600 0.041 0.000 1.727 164 M HN 0.893 nan 8.290 nan 0.000 0.459 165 T N -2.572 112.056 114.554 0.124 0.000 2.883 165 T HA 0.625 4.973 4.350 -0.002 0.000 0.296 165 T C -0.983 173.737 174.700 0.032 0.000 1.117 165 T CA -0.977 61.173 62.100 0.084 0.000 1.006 165 T CB 1.690 70.616 68.868 0.096 0.000 1.191 165 T HN 0.720 nan 8.240 nan 0.000 0.508 166 Q N 0.276 120.067 119.800 -0.015 0.000 2.394 166 Q HA 0.296 4.635 4.340 -0.002 0.000 0.248 166 Q C 1.381 177.366 176.000 -0.024 0.000 0.992 166 Q CA 0.258 56.037 55.803 -0.039 0.000 0.888 166 Q CB 0.965 29.636 28.738 -0.111 0.000 1.257 166 Q HN 0.969 nan 8.270 nan 0.000 0.462 167 T N -2.104 112.438 114.554 -0.020 0.000 3.055 167 T HA -0.056 4.292 4.350 -0.002 0.000 0.265 167 T C 1.184 175.876 174.700 -0.014 0.000 1.111 167 T CA 1.069 63.165 62.100 -0.007 0.000 1.118 167 T CB -0.155 68.713 68.868 0.000 0.000 0.909 167 T HN 0.697 nan 8.240 nan 0.000 0.501 168 T N 0.027 114.566 114.554 -0.025 0.000 3.215 168 T HA 0.522 4.871 4.350 -0.002 0.000 0.271 168 T C 0.388 175.096 174.700 0.014 0.000 1.012 168 T CA -0.696 61.401 62.100 -0.005 0.000 0.899 168 T CB -0.500 68.376 68.868 0.014 0.000 1.089 168 T HN 0.315 nan 8.240 nan 0.000 0.552 169 L N 1.452 122.676 121.223 0.003 0.000 2.475 169 L HA 0.442 4.781 4.340 -0.002 0.000 0.253 169 L C 1.062 177.950 176.870 0.030 0.000 1.198 169 L CA -0.921 53.933 54.840 0.025 0.000 0.814 169 L CB 0.430 42.469 42.059 -0.033 0.000 1.134 169 L HN 0.225 nan 8.230 nan 0.000 0.478 170 S N -0.218 115.509 115.700 0.044 0.000 2.510 170 S HA 0.096 4.565 4.470 -0.002 0.000 0.279 170 S C 1.033 175.640 174.600 0.013 0.000 1.284 170 S CA -0.789 57.428 58.200 0.028 0.000 1.059 170 S CB 0.926 64.145 63.200 0.032 0.000 0.901 170 S HN 0.382 nan 8.310 nan 0.000 0.491 171 V N 4.867 124.788 119.914 0.012 0.000 2.287 171 V HA -0.132 3.987 4.120 -0.002 0.000 0.248 171 V C 2.133 178.231 176.094 0.006 0.000 1.053 171 V CA 2.178 64.485 62.300 0.011 0.000 1.027 171 V CB -0.704 31.128 31.823 0.015 0.000 0.646 171 V HN 0.801 nan 8.190 nan 0.000 0.447 172 D N -0.021 120.382 120.400 0.005 0.000 2.097 172 D HA -0.150 4.489 4.640 -0.002 0.000 0.195 172 D C 1.935 178.230 176.300 -0.008 0.000 0.989 172 D CA 1.466 55.467 54.000 0.001 0.000 0.827 172 D CB -0.396 40.405 40.800 0.002 0.000 0.966 172 D HN 0.412 nan 8.370 nan 0.000 0.456 173 D N -0.148 120.248 120.400 -0.008 0.000 2.117 173 D HA -0.082 4.557 4.640 -0.002 0.000 0.197 173 D C 1.977 178.252 176.300 -0.042 0.000 0.987 173 D CA 1.066 55.055 54.000 -0.018 0.000 0.829 173 D CB -0.518 40.281 40.800 -0.002 0.000 0.961 173 D HN 0.139 nan 8.370 nan 0.000 0.460 174 T N -0.327 114.204 114.554 -0.038 0.000 2.833 174 T HA -0.145 4.204 4.350 -0.002 0.000 0.269 174 T C 1.991 176.653 174.700 -0.063 0.000 1.054 174 T CA 1.340 63.405 62.100 -0.058 0.000 1.135 174 T CB -0.259 68.590 68.868 -0.032 0.000 0.869 174 T HN 0.048 nan 8.240 nan 0.000 0.466 175 S N 1.004 116.683 115.700 -0.035 0.000 2.370 175 S HA -0.182 4.286 4.470 -0.002 0.000 0.226 175 S C 1.735 176.303 174.600 -0.053 0.000 1.033 175 S CA 1.437 59.620 58.200 -0.029 0.000 1.011 175 S CB -0.515 62.681 63.200 -0.007 0.000 0.852 175 S HN 0.385 nan 8.310 nan 0.000 0.457 176 D N 0.634 121.001 120.400 -0.056 0.000 2.117 176 D HA -0.055 4.584 4.640 -0.002 0.000 0.197 176 D C 2.076 178.300 176.300 -0.128 0.000 0.987 176 D CA 1.134 55.095 54.000 -0.066 0.000 0.829 176 D CB -0.557 40.211 40.800 -0.053 0.000 0.961 176 D HN 0.329 nan 8.370 nan 0.000 0.460 177 V N 1.128 120.946 119.914 -0.161 0.000 2.358 177 V HA -0.177 3.942 4.120 -0.002 0.000 0.246 177 V C 2.491 178.423 176.094 -0.271 0.000 1.047 177 V CA 0.989 63.146 62.300 -0.238 0.000 1.035 177 V CB -0.301 31.392 31.823 -0.218 0.000 0.658 177 V HN 0.190 nan 8.190 nan 0.000 0.452 178 I N 0.101 120.519 120.570 -0.253 0.000 2.315 178 I HA -0.200 3.969 4.170 -0.002 0.000 0.248 178 I C 2.253 178.251 176.117 -0.199 0.000 1.117 178 I CA 1.377 62.477 61.300 -0.333 0.000 1.404 178 I CB -0.479 37.364 38.000 -0.261 0.000 1.071 178 I HN 0.301 nan 8.210 nan 0.000 0.419 179 D N 1.229 121.562 120.400 -0.113 0.000 2.117 179 D HA -0.154 4.484 4.640 -0.002 0.000 0.197 179 D C 2.265 178.550 176.300 -0.026 0.000 0.987 179 D CA 1.594 55.569 54.000 -0.041 0.000 0.829 179 D CB -0.127 40.668 40.800 -0.009 0.000 0.961 179 D HN 0.340 nan 8.370 nan 0.000 0.460 180 A N 0.471 123.233 122.820 -0.096 0.000 1.898 180 A HA -0.096 4.223 4.320 -0.002 0.000 0.216 180 A C 2.394 179.919 177.584 -0.098 0.000 1.181 180 A CA 0.781 52.738 52.037 -0.133 0.000 0.620 180 A CB -0.720 17.888 19.000 -0.653 0.000 0.819 180 A HN 0.200 nan 8.150 nan 0.000 0.442 181 L N -1.043 120.092 121.223 -0.147 0.000 2.046 181 L HA -0.186 4.152 4.340 -0.002 0.000 0.208 181 L C 2.843 179.756 176.870 0.073 0.000 1.077 181 L CA 1.480 56.305 54.840 -0.025 0.000 0.747 181 L CB -0.386 41.558 42.059 -0.192 0.000 0.896 181 L HN 0.358 nan 8.230 nan 0.000 0.432 182 R N -0.371 120.140 120.500 0.018 0.000 2.189 182 R HA -0.142 4.196 4.340 -0.002 0.000 0.218 182 R C 2.213 178.550 176.300 0.061 0.000 1.074 182 R CA 0.781 56.924 56.100 0.071 0.000 0.991 182 R CB -0.092 30.243 30.300 0.059 0.000 0.883 182 R HN 0.291 nan 8.270 nan 0.000 0.457 183 K N 0.717 121.148 120.400 0.050 0.000 2.116 183 K HA -0.129 4.190 4.320 -0.002 0.000 0.203 183 K C 2.154 178.751 176.600 -0.006 0.000 1.052 183 K CA 0.965 57.281 56.287 0.048 0.000 0.952 183 K CB 0.168 32.735 32.500 0.111 0.000 0.729 183 K HN -0.128 nan 8.250 nan 0.000 0.446 184 R N -0.054 120.411 120.500 -0.058 0.000 2.075 184 R HA 0.028 4.366 4.340 -0.002 0.000 0.226 184 R C -0.111 175.869 176.300 -0.533 0.000 1.114 184 R CA 1.268 57.162 56.100 -0.344 0.000 0.972 184 R CB 0.078 30.057 30.300 -0.534 0.000 0.869 184 R HN 0.072 nan 8.270 nan 0.000 0.437 185 F N 1.765 121.742 119.950 0.044 0.000 2.449 185 F HA 0.406 4.932 4.527 -0.001 0.000 0.344 185 F C -1.581 174.245 175.800 0.043 0.000 1.180 185 F CA -2.323 55.698 58.000 0.034 0.000 1.209 185 F CB 1.917 40.933 39.000 0.027 0.000 1.440 185 F HN 0.031 nan 8.300 nan 0.000 0.526 186 P HA -0.209 nan 4.420 nan 0.000 0.220 186 P C 0.625 177.999 177.300 0.123 0.000 1.144 186 P CA 1.438 64.606 63.100 0.112 0.000 0.800 186 P CB 0.273 32.014 31.700 0.068 0.000 0.772 187 K N -0.899 119.587 120.400 0.143 0.000 2.372 187 K HA 0.205 4.524 4.320 -0.002 0.000 0.200 187 K C 1.022 177.694 176.600 0.120 0.000 1.022 187 K CA -0.522 55.833 56.287 0.113 0.000 1.125 187 K CB 0.109 32.664 32.500 0.092 0.000 0.855 187 K HN 0.206 nan 8.250 nan 0.000 0.524 188 I N 2.295 122.965 120.570 0.168 0.000 2.692 188 I HA -0.042 4.127 4.170 -0.002 0.000 0.284 188 I C -0.135 176.088 176.117 0.176 0.000 1.159 188 I CA -0.420 60.983 61.300 0.172 0.000 1.423 188 I CB 0.660 38.806 38.000 0.244 0.000 1.380 188 I HN -0.185 nan 8.210 nan 0.000 0.580 189 V N 4.885 124.871 119.914 0.119 0.000 2.667 189 V HA 1.069 5.188 4.120 -0.002 0.000 0.308 189 V C -0.042 175.979 176.094 -0.121 0.000 1.048 189 V CA 0.135 62.458 62.300 0.038 0.000 0.928 189 V CB 1.013 32.835 31.823 -0.002 0.000 1.004 189 V HN 0.968 nan 8.190 nan 0.000 0.444 190 G N 2.541 111.180 108.800 -0.268 0.000 2.561 190 G HA2 0.683 4.642 3.960 -0.002 0.000 0.310 190 G HA3 0.683 4.642 3.960 -0.002 0.000 0.310 190 G C -3.125 171.528 174.900 -0.412 0.000 1.292 190 G CA -0.356 44.300 45.100 -0.738 0.000 0.811 190 G HN 0.818 nan 8.290 nan 0.000 0.482 191 P HA 0.275 nan 4.420 nan 0.000 0.275 191 P C 0.516 177.787 177.300 -0.049 0.000 1.266 191 P CA -0.443 62.561 63.100 -0.161 0.000 0.793 191 P CB 1.415 33.043 31.700 -0.121 0.000 1.074 192 R N -0.193 120.307 120.500 -0.000 0.000 2.083 192 R HA -0.157 4.182 4.340 -0.002 0.000 0.237 192 R C 2.156 178.505 176.300 0.081 0.000 1.137 192 R CA 1.899 58.023 56.100 0.038 0.000 0.951 192 R CB -0.159 30.160 30.300 0.032 0.000 0.851 192 R HN 0.537 nan 8.270 nan 0.000 0.434 193 K N -0.736 119.716 120.400 0.086 0.000 2.469 193 K HA -0.003 4.316 4.320 -0.002 0.000 0.228 193 K C -0.601 176.104 176.600 0.175 0.000 1.266 193 K CA 0.748 57.106 56.287 0.118 0.000 0.775 193 K CB 0.707 33.254 32.500 0.079 0.000 1.582 193 K HN 0.106 nan 8.250 nan 0.000 0.415 194 D N -1.663 118.813 120.400 0.127 0.000 2.838 194 D HA 0.172 4.810 4.640 -0.002 0.000 0.334 194 D C -0.745 175.604 176.300 0.082 0.000 1.315 194 D CA -0.596 53.496 54.000 0.153 0.000 0.917 194 D CB 0.335 41.210 40.800 0.125 0.000 1.435 194 D HN -0.084 nan 8.370 nan 0.000 0.517 195 D N -0.472 119.973 120.400 0.076 0.000 2.402 195 D HA 0.178 4.816 4.640 -0.002 0.000 0.216 195 D C 0.131 176.457 176.300 0.044 0.000 1.128 195 D CA -0.101 53.927 54.000 0.046 0.000 0.833 195 D CB 0.398 41.220 40.800 0.036 0.000 0.971 195 D HN 0.268 nan 8.370 nan 0.000 0.503 196 I N 2.666 123.263 120.570 0.045 0.000 2.668 196 I HA -0.055 4.113 4.170 -0.002 0.000 0.285 196 I C 1.655 177.794 176.117 0.037 0.000 1.168 196 I CA -0.615 60.702 61.300 0.029 0.000 1.424 196 I CB -0.439 37.576 38.000 0.025 0.000 1.377 196 I HN 0.123 nan 8.210 nan 0.000 0.560 197 C N 6.757 126.069 119.300 0.020 0.000 2.649 197 C HA 0.144 4.603 4.460 -0.002 0.000 0.377 197 C C 1.934 176.920 174.990 -0.007 0.000 1.321 197 C CA -0.560 58.482 59.018 0.040 0.000 2.368 197 C CB -0.187 27.558 27.740 0.009 0.000 2.597 197 C HN 0.856 nan 8.230 nan 0.000 0.678 198 Y N 0.934 121.260 120.300 0.043 0.000 2.165 198 Y HA 0.002 4.551 4.550 -0.002 0.000 0.286 198 Y C 2.160 178.078 175.900 0.029 0.000 1.155 198 Y CA 1.779 59.897 58.100 0.030 0.000 1.164 198 Y CB -1.368 37.105 38.460 0.020 0.000 0.978 198 Y HN 0.736 nan 8.280 nan 0.000 0.513 199 A N 0.700 122.717 122.820 -1.337 0.000 1.902 199 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 199 A C 2.221 179.617 177.584 -0.313 0.000 1.181 199 A CA 2.344 53.861 52.037 -0.867 0.000 0.623 199 A CB -1.438 17.066 19.000 -0.826 0.000 0.818 199 A HN 0.580 nan 8.150 nan 0.000 0.443 200 T N -0.340 114.078 114.554 -0.227 0.000 2.737 200 T HA -0.107 4.242 4.350 -0.002 0.000 0.265 200 T C 2.049 176.717 174.700 -0.053 0.000 1.038 200 T CA 1.904 63.947 62.100 -0.094 0.000 1.144 200 T CB -0.567 68.267 68.868 -0.056 0.000 0.866 200 T HN 0.549 nan 8.240 nan 0.000 0.434 201 T N 2.646 117.175 114.554 -0.043 0.000 2.684 201 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 201 T C 2.047 176.750 174.700 0.005 0.000 1.036 201 T CA 1.197 63.297 62.100 -0.001 0.000 1.148 201 T CB -0.426 68.459 68.868 0.028 0.000 0.863 201 T HN 0.287 nan 8.240 nan 0.000 0.436 202 N N 0.898 119.599 118.700 0.000 0.000 2.120 202 N HA -0.013 4.725 4.740 -0.002 0.000 0.188 202 N C 2.011 177.528 175.510 0.011 0.000 1.024 202 N CA 0.965 54.028 53.050 0.023 0.000 0.852 202 N CB -0.251 38.268 38.487 0.053 0.000 1.003 202 N HN 0.359 nan 8.380 nan 0.000 0.424 203 R N 0.583 121.078 120.500 -0.009 0.000 2.115 203 R HA 0.045 4.384 4.340 -0.002 0.000 0.226 203 R C 2.146 178.451 176.300 0.008 0.000 1.100 203 R CA 0.898 56.999 56.100 0.003 0.000 0.980 203 R CB -0.046 30.252 30.300 -0.003 0.000 0.875 203 R HN 0.378 nan 8.270 nan 0.000 0.445 204 Q N -0.029 119.774 119.800 0.005 0.000 2.123 204 Q HA -0.163 4.176 4.340 -0.002 0.000 0.199 204 Q C 1.910 177.917 176.000 0.011 0.000 0.966 204 Q CA 1.196 57.004 55.803 0.008 0.000 0.845 204 Q CB 0.104 28.846 28.738 0.007 0.000 0.907 204 Q HN 0.367 nan 8.270 nan 0.000 0.439 205 E N 0.332 120.541 120.200 0.014 0.000 2.077 205 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 205 E C 1.824 178.434 176.600 0.017 0.000 0.989 205 E CA 0.956 57.366 56.400 0.017 0.000 0.800 205 E CB -0.013 29.700 29.700 0.022 0.000 0.746 205 E HN 0.333 nan 8.360 nan 0.000 0.452 206 A N 0.681 123.512 122.820 0.019 0.000 1.898 206 A HA -0.105 4.214 4.320 -0.002 0.000 0.216 206 A C 2.339 179.934 177.584 0.017 0.000 1.181 206 A CA 1.243 53.292 52.037 0.020 0.000 0.620 206 A CB -0.644 18.369 19.000 0.023 0.000 0.819 206 A HN 0.283 nan 8.150 nan 0.000 0.442 207 V N -0.077 119.846 119.914 0.016 0.000 2.667 207 V HA -0.158 3.961 4.120 -0.002 0.000 0.252 207 V C 2.494 178.595 176.094 0.010 0.000 1.065 207 V CA 2.151 64.459 62.300 0.014 0.000 1.083 207 V CB -0.670 31.161 31.823 0.013 0.000 0.692 207 V HN 0.672 nan 8.190 nan 0.000 0.468 208 R N 0.012 120.517 120.500 0.009 0.000 2.073 208 R HA -0.116 4.222 4.340 -0.002 0.000 0.234 208 R C 2.238 178.543 176.300 0.008 0.000 1.134 208 R CA 1.746 57.850 56.100 0.007 0.000 0.952 208 R CB -0.493 29.811 30.300 0.008 0.000 0.850 208 R HN 0.539 nan 8.270 nan 0.000 0.433 209 A N 0.923 123.750 122.820 0.011 0.000 1.930 209 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 209 A C 2.005 179.596 177.584 0.012 0.000 1.175 209 A CA 1.059 53.103 52.037 0.012 0.000 0.627 209 A CB -0.472 18.536 19.000 0.014 0.000 0.815 209 A HN 0.390 nan 8.150 nan 0.000 0.443 210 L N -0.263 120.968 121.223 0.013 0.000 2.027 210 L HA 0.015 4.354 4.340 -0.002 0.000 0.206 210 L C 2.619 179.497 176.870 0.014 0.000 1.074 210 L CA 2.134 56.983 54.840 0.015 0.000 0.745 210 L CB -0.678 41.392 42.059 0.018 0.000 0.898 210 L HN 0.301 nan 8.230 nan 0.000 0.433 211 A N -0.971 121.856 122.820 0.010 0.000 2.070 211 A HA -0.200 4.119 4.320 -0.002 0.000 0.220 211 A C 2.075 179.663 177.584 0.006 0.000 1.159 211 A CA 1.635 53.676 52.037 0.007 0.000 0.656 211 A CB -0.642 18.358 19.000 -0.001 0.000 0.800 211 A HN 0.657 nan 8.150 nan 0.000 0.453 212 E N -0.720 119.485 120.200 0.007 0.000 2.347 212 E HA -0.154 4.195 4.350 -0.002 0.000 0.196 212 E C 1.850 178.455 176.600 0.009 0.000 1.008 212 E CA 1.090 57.494 56.400 0.007 0.000 0.852 212 E CB -0.027 29.677 29.700 0.007 0.000 0.783 212 E HN 0.791 nan 8.360 nan 0.000 0.505 213 Q N -0.281 119.526 119.800 0.011 0.000 2.471 213 Q HA 0.224 4.563 4.340 -0.002 0.000 0.241 213 Q C 0.516 176.526 176.000 0.016 0.000 0.886 213 Q CA -0.020 55.791 55.803 0.013 0.000 0.953 213 Q CB 0.690 29.436 28.738 0.013 0.000 1.108 213 Q HN 0.019 nan 8.270 nan 0.000 0.575 214 A N 1.209 124.040 122.820 0.018 0.000 2.340 214 A HA 0.126 4.445 4.320 -0.002 0.000 0.268 214 A C 0.364 177.963 177.584 0.025 0.000 1.100 214 A CA -0.215 51.837 52.037 0.025 0.000 0.803 214 A CB 0.570 19.588 19.000 0.030 0.000 1.043 214 A HN 0.194 nan 8.150 nan 0.000 0.488 215 E N 0.226 120.446 120.200 0.033 0.000 2.216 215 E HA 0.142 4.491 4.350 -0.002 0.000 0.192 215 E C -0.457 176.172 176.600 0.047 0.000 0.973 215 E CA 0.535 56.956 56.400 0.034 0.000 0.851 215 E CB 0.423 30.146 29.700 0.038 0.000 0.804 215 E HN 0.415 nan 8.360 nan 0.000 0.477 216 V N 1.367 121.324 119.914 0.071 0.000 2.735 216 V HA 0.315 4.434 4.120 -0.002 0.000 0.310 216 V C -0.658 175.501 176.094 0.108 0.000 1.061 216 V CA -0.863 61.508 62.300 0.117 0.000 0.913 216 V CB 2.325 34.260 31.823 0.186 0.000 1.005 216 V HN -0.177 nan 8.190 nan 0.000 0.428 217 V N 5.495 125.478 119.914 0.114 0.000 2.483 217 V HA 0.494 4.613 4.120 -0.002 0.000 0.297 217 V C -0.438 175.743 176.094 0.146 0.000 1.027 217 V CA -0.476 61.880 62.300 0.093 0.000 0.855 217 V CB 1.796 33.642 31.823 0.038 0.000 0.995 217 V HN 0.628 nan 8.190 nan 0.000 0.424 218 L N 5.314 126.618 121.223 0.135 0.000 2.282 218 L HA 0.636 4.975 4.340 -0.002 0.000 0.288 218 L C -0.639 176.292 176.870 0.101 0.000 1.033 218 L CA -0.746 54.184 54.840 0.151 0.000 0.807 218 L CB 1.836 43.975 42.059 0.132 0.000 1.209 218 L HN 0.344 nan 8.230 nan 0.000 0.423 219 V N 4.327 124.300 119.914 0.099 0.000 2.378 219 V HA 0.244 4.363 4.120 -0.002 0.000 0.288 219 V C 0.177 176.320 176.094 0.082 0.000 1.016 219 V CA -0.678 61.666 62.300 0.073 0.000 0.840 219 V CB 1.957 33.812 31.823 0.054 0.000 0.994 219 V HN 0.417 nan 8.190 nan 0.000 0.431 220 V N 4.936 124.893 119.914 0.072 0.000 2.439 220 V HA 0.791 4.910 4.120 -0.002 0.000 0.271 220 V C 0.830 176.975 176.094 0.086 0.000 1.040 220 V CA 0.733 63.075 62.300 0.071 0.000 1.002 220 V CB 0.558 32.408 31.823 0.046 0.000 1.000 220 V HN 1.116 nan 8.190 nan 0.000 0.477 221 G N 3.237 112.093 108.800 0.094 0.000 2.355 221 G HA2 0.406 4.365 3.960 -0.002 0.000 0.296 221 G HA3 0.406 4.365 3.960 -0.002 0.000 0.296 221 G C -0.996 173.964 174.900 0.100 0.000 1.507 221 G CA -0.650 44.515 45.100 0.108 0.000 0.823 221 G HN 0.536 nan 8.290 nan 0.000 0.569 222 S N -0.459 115.305 115.700 0.107 0.000 2.632 222 S HA 0.293 4.761 4.470 -0.002 0.000 0.271 222 S C 1.433 176.065 174.600 0.053 0.000 1.260 222 S CA -0.606 57.642 58.200 0.080 0.000 1.010 222 S CB 1.654 64.903 63.200 0.082 0.000 0.965 222 S HN 0.621 nan 8.310 nan 0.000 0.534 223 K N 1.550 121.965 120.400 0.025 0.000 2.280 223 K HA -0.112 4.206 4.320 -0.002 0.000 0.202 223 K C 1.040 177.619 176.600 -0.034 0.000 1.047 223 K CA 1.195 57.482 56.287 -0.000 0.000 0.942 223 K CB -0.195 32.301 32.500 -0.007 0.000 0.739 223 K HN 0.568 nan 8.250 nan 0.000 0.457 224 N N -0.092 118.564 118.700 -0.073 0.000 2.268 224 N HA -0.052 4.687 4.740 -0.002 0.000 0.204 224 N C -0.300 175.110 175.510 -0.166 0.000 1.124 224 N CA 0.001 52.936 53.050 -0.192 0.000 0.838 224 N CB 0.584 38.859 38.487 -0.353 0.000 0.994 224 N HN -0.171 nan 8.380 nan 0.000 0.489 225 S N -0.032 115.698 115.700 0.050 0.000 2.411 225 S HA 0.201 4.670 4.470 -0.002 0.000 0.294 225 S C 1.110 175.823 174.600 0.188 0.000 1.115 225 S CA -0.510 57.825 58.200 0.225 0.000 1.071 225 S CB 0.687 64.014 63.200 0.212 0.000 0.967 225 S HN 0.310 nan 8.310 nan 0.000 0.488 226 S N 5.019 120.889 115.700 0.284 0.000 2.353 226 S HA -0.210 4.259 4.470 -0.002 0.000 0.222 226 S C 1.855 176.525 174.600 0.117 0.000 1.035 226 S CA 2.354 60.664 58.200 0.184 0.000 1.025 226 S CB -0.780 62.532 63.200 0.186 0.000 0.902 226 S HN 0.988 nan 8.310 nan 0.000 0.440 227 N N 0.621 119.399 118.700 0.129 0.000 2.166 227 N HA -0.057 4.682 4.740 -0.002 0.000 0.186 227 N C 1.669 177.221 175.510 0.071 0.000 1.019 227 N CA 1.928 55.026 53.050 0.081 0.000 0.856 227 N CB -0.699 37.830 38.487 0.068 0.000 0.993 227 N HN 0.294 nan 8.380 nan 0.000 0.426 228 S N 0.316 116.071 115.700 0.091 0.000 2.355 228 S HA -0.084 4.385 4.470 -0.002 0.000 0.222 228 S C 1.582 176.210 174.600 0.047 0.000 1.031 228 S CA 1.288 59.533 58.200 0.075 0.000 0.993 228 S CB -0.610 62.646 63.200 0.094 0.000 0.859 228 S HN 0.475 nan 8.310 nan 0.000 0.453 229 N N 0.770 119.494 118.700 0.040 0.000 2.149 229 N HA -0.045 4.694 4.740 -0.002 0.000 0.188 229 N C 1.774 177.283 175.510 -0.001 0.000 1.019 229 N CA 0.806 53.860 53.050 0.008 0.000 0.857 229 N CB -0.085 38.395 38.487 -0.011 0.000 0.997 229 N HN 0.043 nan 8.380 nan 0.000 0.426 230 R N 0.532 121.041 120.500 0.015 0.000 2.115 230 R HA 0.095 4.434 4.340 -0.002 0.000 0.230 230 R C 1.740 178.044 176.300 0.007 0.000 1.111 230 R CA 0.701 56.809 56.100 0.013 0.000 0.976 230 R CB -0.516 29.802 30.300 0.030 0.000 0.870 230 R HN 0.305 nan 8.270 nan 0.000 0.445 231 L N -0.964 120.267 121.223 0.013 0.000 2.056 231 L HA -0.061 4.278 4.340 -0.002 0.000 0.207 231 L C 2.324 179.191 176.870 -0.004 0.000 1.078 231 L CA 1.376 56.222 54.840 0.010 0.000 0.749 231 L CB -0.650 41.422 42.059 0.022 0.000 0.901 231 L HN 0.200 nan 8.230 nan 0.000 0.433 232 A N -0.069 122.744 122.820 -0.010 0.000 1.902 232 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 232 A C 2.258 179.807 177.584 -0.058 0.000 1.181 232 A CA 1.795 53.809 52.037 -0.038 0.000 0.623 232 A CB -0.518 18.455 19.000 -0.046 0.000 0.818 232 A HN 0.475 nan 8.150 nan 0.000 0.443 233 E N -0.251 119.922 120.200 -0.046 0.000 2.085 233 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 233 E C 1.974 178.550 176.600 -0.040 0.000 0.994 233 E CA 1.266 57.637 56.400 -0.048 0.000 0.801 233 E CB -0.230 29.449 29.700 -0.034 0.000 0.743 233 E HN 0.601 nan 8.360 nan 0.000 0.453 234 L N 0.180 121.388 121.223 -0.025 0.000 2.046 234 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 234 L C 2.431 179.286 176.870 -0.025 0.000 1.077 234 L CA 1.472 56.301 54.840 -0.019 0.000 0.747 234 L CB -0.293 41.762 42.059 -0.007 0.000 0.896 234 L HN 0.244 nan 8.230 nan 0.000 0.432 235 A N -0.967 121.834 122.820 -0.031 0.000 1.898 235 A HA -0.244 4.075 4.320 -0.002 0.000 0.216 235 A C 2.224 179.775 177.584 -0.056 0.000 1.181 235 A CA 1.530 53.546 52.037 -0.036 0.000 0.620 235 A CB -0.646 18.334 19.000 -0.034 0.000 0.819 235 A HN 0.568 nan 8.150 nan 0.000 0.442 236 Q N 0.256 120.009 119.800 -0.079 0.000 2.124 236 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 236 Q C 2.009 177.966 176.000 -0.071 0.000 0.977 236 Q CA 1.608 57.351 55.803 -0.100 0.000 0.850 236 Q CB -0.235 28.427 28.738 -0.128 0.000 0.901 236 Q HN 0.667 nan 8.270 nan 0.000 0.429 237 R N -0.636 119.833 120.500 -0.053 0.000 2.237 237 R HA 0.080 4.419 4.340 -0.002 0.000 0.219 237 R C 1.975 178.257 176.300 -0.030 0.000 1.080 237 R CA 0.835 56.912 56.100 -0.038 0.000 0.995 237 R CB 0.019 30.302 30.300 -0.029 0.000 0.875 237 R HN 0.286 nan 8.270 nan 0.000 0.462 238 M N -0.915 118.667 119.600 -0.031 0.000 2.495 238 M HA 0.169 4.648 4.480 -0.002 0.000 0.237 238 M C 0.622 176.907 176.300 -0.024 0.000 1.131 238 M CA 0.467 55.753 55.300 -0.022 0.000 1.032 238 M CB 1.096 33.686 32.600 -0.017 0.000 1.513 238 M HN 0.391 nan 8.290 nan 0.000 0.488 239 G N 1.087 109.866 108.800 -0.035 0.000 2.132 239 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.234 239 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.234 239 G C -0.305 174.571 174.900 -0.039 0.000 0.989 239 G CA -0.124 44.955 45.100 -0.035 0.000 0.676 239 G HN 0.331 nan 8.290 nan 0.000 0.522 240 K N 0.130 120.501 120.400 -0.049 0.000 2.203 240 K HA 0.666 4.984 4.320 -0.002 0.000 0.251 240 K C 0.566 177.107 176.600 -0.098 0.000 0.944 240 K CA -0.790 55.468 56.287 -0.049 0.000 0.829 240 K CB 0.885 33.369 32.500 -0.028 0.000 1.125 240 K HN 0.248 nan 8.250 nan 0.000 0.430 241 R N 1.361 121.801 120.500 -0.101 0.000 2.351 241 R HA 0.383 4.722 4.340 -0.002 0.000 0.318 241 R C -0.512 175.609 176.300 -0.298 0.000 1.055 241 R CA -0.169 55.791 56.100 -0.234 0.000 0.968 241 R CB 0.530 30.747 30.300 -0.138 0.000 0.974 241 R HN 0.606 nan 8.270 nan 0.000 0.439 242 A N 3.929 126.457 122.820 -0.486 0.000 2.355 242 A HA 0.740 5.058 4.320 -0.002 0.000 0.324 242 A C -1.092 176.068 177.584 -0.707 0.000 1.117 242 A CA -0.598 51.216 52.037 -0.371 0.000 0.785 242 A CB 0.812 19.693 19.000 -0.199 0.000 1.254 242 A HN 0.573 nan 8.150 nan 0.000 0.453 243 F N 1.044 120.863 119.950 -0.219 0.000 2.547 243 F HA 0.496 5.022 4.527 -0.002 0.000 0.316 243 F C -0.386 175.342 175.800 -0.120 0.000 1.121 243 F CA -0.696 57.130 58.000 -0.290 0.000 0.911 243 F CB 2.104 40.769 39.000 -0.558 0.000 1.179 243 F HN 0.419 nan 8.300 nan 0.000 0.443 244 L N 6.242 127.508 121.223 0.072 0.000 2.257 244 L HA 0.677 5.015 4.340 -0.002 0.000 0.290 244 L C -0.492 176.461 176.870 0.139 0.000 1.044 244 L CA -0.461 54.429 54.840 0.084 0.000 0.810 244 L CB 0.198 42.282 42.059 0.041 0.000 1.193 244 L HN 0.528 nan 8.230 nan 0.000 0.425 245 I N 0.494 121.153 120.570 0.149 0.000 2.689 245 I HA 0.502 4.671 4.170 -0.002 0.000 0.299 245 I C -0.180 176.003 176.117 0.110 0.000 1.059 245 I CA -0.672 60.726 61.300 0.163 0.000 1.055 245 I CB 2.046 40.171 38.000 0.208 0.000 1.243 245 I HN 0.394 nan 8.210 nan 0.000 0.425 246 D N 2.660 123.117 120.400 0.096 0.000 2.162 246 D HA -0.007 4.632 4.640 -0.002 0.000 0.203 246 D C -0.286 176.041 176.300 0.045 0.000 0.967 246 D CA 1.539 55.585 54.000 0.076 0.000 0.840 246 D CB 0.397 41.242 40.800 0.075 0.000 0.972 246 D HN 0.872 nan 8.370 nan 0.000 0.482 247 D N -2.701 117.718 120.400 0.031 0.000 2.692 247 D HA 0.341 4.979 4.640 -0.002 0.000 0.290 247 D C 0.426 176.718 176.300 -0.013 0.000 1.281 247 D CA -0.455 53.535 54.000 -0.015 0.000 0.804 247 D CB 0.687 41.460 40.800 -0.044 0.000 1.331 247 D HN -0.157 nan 8.370 nan 0.000 0.432 248 A N -0.004 122.791 122.820 -0.041 0.000 1.997 248 A HA -0.254 4.065 4.320 -0.002 0.000 0.221 248 A C 1.710 179.255 177.584 -0.065 0.000 1.172 248 A CA 1.795 53.804 52.037 -0.047 0.000 0.645 248 A CB -0.833 18.132 19.000 -0.058 0.000 0.813 248 A HN 0.541 nan 8.150 nan 0.000 0.454 249 K N -0.409 119.956 120.400 -0.059 0.000 2.281 249 K HA -0.139 4.179 4.320 -0.002 0.000 0.203 249 K C 0.903 177.444 176.600 -0.099 0.000 1.046 249 K CA 1.275 57.519 56.287 -0.072 0.000 0.938 249 K CB -0.155 32.317 32.500 -0.046 0.000 0.737 249 K HN 0.480 nan 8.250 nan 0.000 0.458 250 D N 0.707 121.066 120.400 -0.069 0.000 2.317 250 D HA -0.012 4.627 4.640 -0.002 0.000 0.211 250 D C 0.617 176.732 176.300 -0.309 0.000 0.966 250 D CA 0.501 54.455 54.000 -0.076 0.000 0.876 250 D CB 0.063 40.914 40.800 0.086 0.000 0.927 250 D HN 0.185 nan 8.370 nan 0.000 0.519 251 I N 2.323 122.714 120.570 -0.299 0.000 2.668 251 I HA -0.087 4.082 4.170 -0.002 0.000 0.285 251 I C 0.570 176.196 176.117 -0.818 0.000 1.168 251 I CA 0.244 61.224 61.300 -0.534 0.000 1.424 251 I CB 0.348 38.219 38.000 -0.215 0.000 1.377 251 I HN -0.273 nan 8.210 nan 0.000 0.560 252 Q N 6.032 124.914 119.800 -1.530 0.000 2.271 252 Q HA 0.214 4.553 4.340 -0.002 0.000 0.258 252 Q C 0.706 176.297 176.000 -0.682 0.000 0.936 252 Q CA -0.388 54.720 55.803 -1.159 0.000 0.909 252 Q CB 1.696 29.486 28.738 -1.579 0.000 1.253 252 Q HN 0.573 nan 8.270 nan 0.000 0.440 253 E N 1.858 121.835 120.200 -0.372 0.000 2.086 253 E HA -0.263 4.086 4.350 -0.002 0.000 0.200 253 E C 1.046 177.576 176.600 -0.116 0.000 1.012 253 E CA 1.664 57.948 56.400 -0.194 0.000 0.812 253 E CB 0.247 29.867 29.700 -0.134 0.000 0.743 253 E HN 0.608 nan 8.360 nan 0.000 0.453 254 E N -0.106 120.030 120.200 -0.108 0.000 2.160 254 E HA -0.200 4.149 4.350 -0.002 0.000 0.195 254 E C 1.783 178.486 176.600 0.173 0.000 0.991 254 E CA 0.920 57.340 56.400 0.033 0.000 0.810 254 E CB -0.160 29.580 29.700 0.067 0.000 0.742 254 E HN 0.412 nan 8.360 nan 0.000 0.466 255 W N 0.328 121.558 121.300 -0.117 0.000 2.342 255 W HA -0.113 4.546 4.660 -0.002 0.000 0.297 255 W C 2.139 178.602 176.519 -0.092 0.000 1.213 255 W CA 1.252 58.487 57.345 -0.184 0.000 1.251 255 W CB -0.771 28.311 29.460 -0.631 0.000 1.136 255 W HN 0.042 nan 8.180 nan 0.000 0.526 256 V N -2.361 117.633 119.914 0.133 0.000 3.380 256 V HA 0.275 4.394 4.120 -0.002 0.000 0.307 256 V C 0.626 176.752 176.094 0.053 0.000 1.434 256 V CA -0.575 61.775 62.300 0.083 0.000 1.075 256 V CB -0.504 31.348 31.823 0.048 0.000 0.954 256 V HN -0.092 nan 8.190 nan 0.000 0.444 257 K N 1.924 122.353 120.400 0.048 0.000 2.451 257 K HA 0.039 4.357 4.320 -0.002 0.000 0.280 257 K C 0.946 177.569 176.600 0.037 0.000 1.020 257 K CA 1.034 57.339 56.287 0.030 0.000 1.008 257 K CB 0.061 32.575 32.500 0.024 0.000 0.917 257 K HN 0.561 nan 8.250 nan 0.000 0.478 258 E N 1.025 121.241 120.200 0.026 0.000 3.916 258 E HA -0.202 4.147 4.350 -0.002 0.000 0.331 258 E C -0.934 175.685 176.600 0.031 0.000 0.729 258 E CA 0.719 57.135 56.400 0.026 0.000 1.222 258 E CB -0.631 29.086 29.700 0.027 0.000 1.633 258 E HN 0.393 nan 8.360 nan 0.000 0.437 259 V N 1.603 121.541 119.914 0.039 0.000 2.585 259 V HA -0.020 4.099 4.120 -0.002 0.000 0.296 259 V C 1.488 177.601 176.094 0.032 0.000 1.035 259 V CA 1.411 63.737 62.300 0.043 0.000 1.084 259 V CB 1.390 33.248 31.823 0.058 0.000 0.953 259 V HN 0.216 nan 8.190 nan 0.000 0.483 260 K N 2.851 123.268 120.400 0.028 0.000 2.186 260 K HA 0.072 4.390 4.320 -0.002 0.000 0.202 260 K C 0.505 177.119 176.600 0.022 0.000 1.052 260 K CA 0.599 56.899 56.287 0.022 0.000 0.965 260 K CB 0.262 32.773 32.500 0.019 0.000 0.746 260 K HN 0.690 nan 8.250 nan 0.000 0.457 261 C N 0.926 120.243 119.300 0.027 0.000 2.516 261 C HA 0.528 4.986 4.460 -0.002 0.000 0.338 261 C C -1.169 173.842 174.990 0.036 0.000 1.132 261 C CA -0.877 58.157 59.018 0.027 0.000 1.310 261 C CB 0.888 28.642 27.740 0.023 0.000 1.898 261 C HN 0.133 nan 8.230 nan 0.000 0.452 262 V N 6.515 126.451 119.914 0.037 0.000 2.495 262 V HA 0.912 5.030 4.120 -0.002 0.000 0.298 262 V C 0.379 176.499 176.094 0.043 0.000 1.031 262 V CA 0.566 62.896 62.300 0.049 0.000 0.871 262 V CB 1.645 33.500 31.823 0.053 0.000 0.988 262 V HN 1.172 nan 8.190 nan 0.000 0.432 263 G N 4.906 113.735 108.800 0.049 0.000 2.400 263 G HA2 0.637 4.596 3.960 -0.002 0.000 0.333 263 G HA3 0.637 4.596 3.960 -0.002 0.000 0.333 263 G C -1.330 173.599 174.900 0.048 0.000 1.143 263 G CA -0.529 44.595 45.100 0.041 0.000 0.914 263 G HN 0.892 nan 8.290 nan 0.000 0.480 264 V N 0.472 120.409 119.914 0.038 0.000 2.656 264 V HA 0.798 4.917 4.120 -0.002 0.000 0.307 264 V C 0.160 176.274 176.094 0.033 0.000 1.051 264 V CA -0.536 61.787 62.300 0.040 0.000 0.893 264 V CB 1.741 33.582 31.823 0.030 0.000 0.999 264 V HN 0.966 nan 8.190 nan 0.000 0.426 265 T N 2.239 116.817 114.554 0.038 0.000 2.778 265 T HA 0.901 5.250 4.350 -0.002 0.000 0.293 265 T C -1.511 173.214 174.700 0.042 0.000 1.144 265 T CA 0.160 62.282 62.100 0.036 0.000 1.010 265 T CB 2.026 70.915 68.868 0.035 0.000 1.325 265 T HN 1.300 nan 8.240 nan 0.000 0.515 266 A N 0.295 123.144 122.820 0.047 0.000 2.547 266 A HA 0.796 5.114 4.320 -0.002 0.000 0.297 266 A C 0.189 177.820 177.584 0.079 0.000 1.056 266 A CA -0.220 51.854 52.037 0.062 0.000 0.688 266 A CB 1.190 20.222 19.000 0.053 0.000 1.282 266 A HN 1.182 nan 8.150 nan 0.000 0.400 267 G N -0.258 108.599 108.800 0.096 0.000 2.667 267 G HA2 0.526 4.484 3.960 -0.002 0.000 0.250 267 G HA3 0.526 4.484 3.960 -0.002 0.000 0.250 267 G C 1.137 176.120 174.900 0.137 0.000 1.212 267 G CA 0.241 45.404 45.100 0.104 0.000 0.874 267 G HN 1.816 nan 8.290 nan 0.000 0.561 268 A N -0.303 122.585 122.820 0.113 0.000 2.125 268 A HA 0.013 4.331 4.320 -0.002 0.000 0.219 268 A C 2.295 179.975 177.584 0.159 0.000 1.156 268 A CA 2.139 54.245 52.037 0.115 0.000 0.671 268 A CB -0.316 18.703 19.000 0.032 0.000 0.794 268 A HN 1.162 nan 8.150 nan 0.000 0.459 269 S N -1.570 114.241 115.700 0.184 0.000 2.554 269 S HA 0.603 5.072 4.470 -0.002 0.000 0.226 269 S C 0.550 175.390 174.600 0.401 0.000 0.980 269 S CA 0.215 58.533 58.200 0.197 0.000 0.939 269 S CB -0.048 63.245 63.200 0.156 0.000 0.832 269 S HN 0.785 nan 8.310 nan 0.000 0.486 270 A N 2.840 125.899 122.820 0.399 0.000 2.260 270 A HA 0.725 5.044 4.320 -0.002 0.000 0.308 270 A C -2.831 174.851 177.584 0.163 0.000 1.254 270 A CA -1.897 50.321 52.037 0.301 0.000 0.874 270 A CB 0.207 19.304 19.000 0.161 0.000 1.153 270 A HN 0.212 nan 8.150 nan 0.000 0.527 271 P HA 0.048 nan 4.420 nan 0.000 0.269 271 P C 0.266 177.381 177.300 -0.308 0.000 1.209 271 P CA 0.150 62.998 63.100 -0.421 0.000 0.776 271 P CB 0.743 32.434 31.700 -0.014 0.000 0.876 272 D N 2.160 122.331 120.400 -0.382 0.000 2.178 272 D HA -0.159 4.480 4.640 -0.002 0.000 0.201 272 D C 1.532 177.740 176.300 -0.154 0.000 0.980 272 D CA 0.838 54.711 54.000 -0.212 0.000 0.842 272 D CB -0.437 40.253 40.800 -0.185 0.000 0.948 272 D HN 0.323 nan 8.370 nan 0.000 0.472 273 I N -0.114 120.361 120.570 -0.159 0.000 2.335 273 I HA -0.245 3.924 4.170 -0.002 0.000 0.251 273 I C 1.793 177.801 176.117 -0.183 0.000 1.129 273 I CA 0.889 62.104 61.300 -0.142 0.000 1.402 273 I CB 0.035 37.964 38.000 -0.120 0.000 1.069 273 I HN 0.119 nan 8.210 nan 0.000 0.424 274 L N -0.212 120.872 121.223 -0.232 0.000 2.093 274 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 274 L C 2.512 179.311 176.870 -0.119 0.000 1.085 274 L CA 0.891 55.600 54.840 -0.218 0.000 0.755 274 L CB -0.688 41.247 42.059 -0.206 0.000 0.904 274 L HN 0.131 nan 8.230 nan 0.000 0.435 275 V N -0.729 119.129 119.914 -0.093 0.000 2.358 275 V HA -0.233 3.885 4.120 -0.002 0.000 0.246 275 V C 2.577 178.639 176.094 -0.054 0.000 1.047 275 V CA 1.368 63.635 62.300 -0.055 0.000 1.035 275 V CB -0.515 31.281 31.823 -0.045 0.000 0.658 275 V HN 0.454 nan 8.190 nan 0.000 0.452 276 Q N 0.259 120.019 119.800 -0.067 0.000 2.096 276 Q HA -0.202 4.136 4.340 -0.002 0.000 0.204 276 Q C 2.054 178.021 176.000 -0.055 0.000 0.982 276 Q CA 1.811 57.581 55.803 -0.056 0.000 0.850 276 Q CB -0.710 27.993 28.738 -0.059 0.000 0.901 276 Q HN 0.750 nan 8.270 nan 0.000 0.422 277 N N -0.307 118.349 118.700 -0.073 0.000 2.188 277 N HA -0.100 4.639 4.740 -0.002 0.000 0.184 277 N C 1.883 177.359 175.510 -0.056 0.000 1.018 277 N CA 0.777 53.785 53.050 -0.070 0.000 0.858 277 N CB 0.175 38.604 38.487 -0.097 0.000 0.989 277 N HN -0.029 nan 8.380 nan 0.000 0.426 278 V N 0.799 120.683 119.914 -0.050 0.000 2.343 278 V HA -0.177 3.942 4.120 -0.002 0.000 0.247 278 V C 2.241 178.320 176.094 -0.024 0.000 1.051 278 V CA 1.252 63.534 62.300 -0.031 0.000 1.036 278 V CB -0.309 31.506 31.823 -0.013 0.000 0.654 278 V HN 0.133 nan 8.190 nan 0.000 0.451 279 V N 0.293 120.194 119.914 -0.023 0.000 2.332 279 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 279 V C 2.696 178.777 176.094 -0.022 0.000 1.055 279 V CA 2.073 64.363 62.300 -0.017 0.000 1.038 279 V CB -1.130 30.683 31.823 -0.017 0.000 0.651 279 V HN 0.572 nan 8.190 nan 0.000 0.450 280 A N 0.349 123.152 122.820 -0.028 0.000 1.883 280 A HA -0.280 4.039 4.320 -0.002 0.000 0.217 280 A C 2.305 179.870 177.584 -0.032 0.000 1.186 280 A CA 2.267 54.286 52.037 -0.029 0.000 0.624 280 A CB -0.566 18.414 19.000 -0.034 0.000 0.822 280 A HN 0.460 nan 8.150 nan 0.000 0.444 281 R N 0.159 120.637 120.500 -0.037 0.000 2.081 281 R HA -0.013 4.325 4.340 -0.002 0.000 0.235 281 R C 1.841 178.117 176.300 -0.040 0.000 1.131 281 R CA 1.701 57.774 56.100 -0.045 0.000 0.960 281 R CB -0.986 29.281 30.300 -0.055 0.000 0.856 281 R HN 0.522 nan 8.270 nan 0.000 0.436 282 L N 0.051 121.257 121.223 -0.029 0.000 2.141 282 L HA -0.149 4.190 4.340 -0.002 0.000 0.209 282 L C 2.493 179.352 176.870 -0.018 0.000 1.094 282 L CA 1.474 56.302 54.840 -0.020 0.000 0.763 282 L CB -0.371 41.685 42.059 -0.006 0.000 0.908 282 L HN 0.328 nan 8.230 nan 0.000 0.437 283 Q N -0.223 119.566 119.800 -0.019 0.000 2.123 283 Q HA -0.228 4.111 4.340 -0.002 0.000 0.199 283 Q C 2.156 178.144 176.000 -0.019 0.000 0.966 283 Q CA 1.437 57.230 55.803 -0.016 0.000 0.845 283 Q CB -0.013 28.715 28.738 -0.016 0.000 0.907 283 Q HN 0.619 nan 8.270 nan 0.000 0.439 284 Q N -0.002 119.783 119.800 -0.025 0.000 2.435 284 Q HA -0.055 4.284 4.340 -0.002 0.000 0.207 284 Q C 1.133 177.115 176.000 -0.030 0.000 0.956 284 Q CA 0.655 56.441 55.803 -0.027 0.000 0.917 284 Q CB 0.093 28.812 28.738 -0.032 0.000 0.997 284 Q HN 0.351 nan 8.270 nan 0.000 0.497 285 L N 0.477 121.681 121.223 -0.031 0.000 2.791 285 L HA 0.364 4.702 4.340 -0.002 0.000 0.239 285 L C 0.657 177.515 176.870 -0.020 0.000 1.203 285 L CA 0.335 55.156 54.840 -0.032 0.000 1.002 285 L CB 0.249 42.283 42.059 -0.041 0.000 1.295 285 L HN 0.564 nan 8.230 nan 0.000 0.504 286 G N -0.508 108.282 108.800 -0.016 0.000 2.176 286 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.232 286 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.232 286 G C 0.573 175.470 174.900 -0.005 0.000 0.986 286 G CA -0.273 44.822 45.100 -0.009 0.000 0.643 286 G HN 0.506 nan 8.290 nan 0.000 0.522 287 G N 0.149 108.945 108.800 -0.006 0.000 2.527 287 G HA2 0.664 4.622 3.960 -0.002 0.000 0.248 287 G HA3 0.664 4.622 3.960 -0.002 0.000 0.248 287 G C 0.775 175.673 174.900 -0.003 0.000 1.231 287 G CA 0.562 45.660 45.100 -0.003 0.000 0.838 287 G HN 1.114 nan 8.290 nan 0.000 0.570 288 G N -0.391 108.408 108.800 -0.001 0.000 2.606 288 G HA2 0.534 4.493 3.960 -0.002 0.000 0.262 288 G HA3 0.534 4.493 3.960 -0.002 0.000 0.262 288 G C 0.074 174.972 174.900 -0.002 0.000 1.394 288 G CA -0.534 44.565 45.100 -0.002 0.000 1.044 288 G HN 0.847 nan 8.290 nan 0.000 0.553 289 E N -0.441 119.758 120.200 -0.002 0.000 2.414 289 E HA 0.426 4.775 4.350 -0.002 0.000 0.263 289 E C 0.151 176.750 176.600 -0.001 0.000 1.000 289 E CA -0.283 56.115 56.400 -0.003 0.000 0.914 289 E CB 0.833 30.532 29.700 -0.002 0.000 0.948 289 E HN 0.484 nan 8.360 nan 0.000 0.444 290 A N 4.750 127.569 122.820 -0.002 0.000 2.488 290 A HA 0.259 4.578 4.320 -0.002 0.000 0.249 290 A C -0.027 177.557 177.584 0.001 0.000 1.083 290 A CA -0.360 51.677 52.037 -0.000 0.000 0.768 290 A CB -0.096 18.903 19.000 -0.003 0.000 1.017 290 A HN 0.677 nan 8.150 nan 0.000 0.496 291 I N 4.798 125.370 120.570 0.004 0.000 2.330 291 I HA 0.250 4.419 4.170 -0.002 0.000 0.286 291 I C -2.368 173.753 176.117 0.007 0.000 1.025 291 I CA -2.036 59.267 61.300 0.005 0.000 1.197 291 I CB 1.875 39.878 38.000 0.006 0.000 1.358 291 I HN 0.391 nan 8.210 nan 0.000 0.467 292 P HA 0.227 nan 4.420 nan 0.000 0.276 292 P C -0.402 176.904 177.300 0.009 0.000 1.243 292 P CA -0.137 62.968 63.100 0.008 0.000 0.768 292 P CB 0.609 32.313 31.700 0.006 0.000 0.856 293 L N 2.619 123.849 121.223 0.011 0.000 2.453 293 L HA 0.212 4.551 4.340 -0.002 0.000 0.261 293 L C 1.182 178.060 176.870 0.013 0.000 1.179 293 L CA -0.629 54.218 54.840 0.012 0.000 0.813 293 L CB 0.312 42.379 42.059 0.014 0.000 1.110 293 L HN 0.280 nan 8.230 nan 0.000 0.466 294 E N 1.106 121.313 120.200 0.012 0.000 2.354 294 E HA 0.441 4.790 4.350 -0.002 0.000 0.269 294 E C -0.011 176.598 176.600 0.015 0.000 1.036 294 E CA 0.022 56.429 56.400 0.013 0.000 0.876 294 E CB 1.552 31.258 29.700 0.011 0.000 1.009 294 E HN 0.747 nan 8.360 nan 0.000 0.416 295 G N 1.220 110.031 108.800 0.017 0.000 2.682 295 G HA2 0.376 4.335 3.960 -0.002 0.000 0.290 295 G HA3 0.376 4.335 3.960 -0.002 0.000 0.290 295 G C -0.952 173.963 174.900 0.024 0.000 1.425 295 G CA -1.021 44.093 45.100 0.022 0.000 0.807 295 G HN 0.365 nan 8.290 nan 0.000 0.482 296 R N 0.553 121.071 120.500 0.030 0.000 2.502 296 R HA 0.196 4.535 4.340 -0.002 0.000 0.292 296 R C 0.586 176.909 176.300 0.038 0.000 0.998 296 R CA 0.049 56.169 56.100 0.034 0.000 1.056 296 R CB 0.254 30.581 30.300 0.044 0.000 0.939 296 R HN 0.636 nan 8.270 nan 0.000 0.411 297 E N 3.394 123.610 120.200 0.028 0.000 2.354 297 E HA 0.028 4.377 4.350 -0.002 0.000 0.269 297 E C -0.966 175.649 176.600 0.026 0.000 1.036 297 E CA -0.289 56.125 56.400 0.023 0.000 0.876 297 E CB 0.785 30.491 29.700 0.009 0.000 1.009 297 E HN 0.610 nan 8.360 nan 0.000 0.416 298 E N 2.911 123.130 120.200 0.032 0.000 2.183 298 E HA 0.173 4.522 4.350 -0.002 0.000 0.271 298 E C -0.560 176.019 176.600 -0.034 0.000 0.919 298 E CA -0.644 55.769 56.400 0.023 0.000 0.781 298 E CB 1.191 30.965 29.700 0.122 0.000 1.140 298 E HN 0.650 nan 8.360 nan 0.000 0.402 299 N N 1.832 120.468 118.700 -0.106 0.000 2.194 299 N HA 0.155 4.893 4.740 -0.002 0.000 0.231 299 N C -0.460 174.939 175.510 -0.186 0.000 1.247 299 N CA -0.232 52.750 53.050 -0.113 0.000 0.884 299 N CB 0.337 38.770 38.487 -0.089 0.000 1.146 299 N HN 0.312 nan 8.380 nan 0.000 0.516 300 I N 0.928 121.315 120.570 -0.306 0.000 2.428 300 I HA 0.347 4.516 4.170 -0.002 0.000 0.289 300 I C -0.462 175.406 176.117 -0.415 0.000 1.019 300 I CA -0.929 60.100 61.300 -0.450 0.000 1.351 300 I CB 1.384 38.912 38.000 -0.787 0.000 1.412 300 I HN -0.192 nan 8.210 nan 0.000 0.513 301 V N 6.823 126.485 119.914 -0.420 0.000 2.760 301 V HA 0.411 4.530 4.120 -0.002 0.000 0.309 301 V C -0.799 175.127 176.094 -0.279 0.000 1.077 301 V CA -0.613 61.511 62.300 -0.294 0.000 0.910 301 V CB 2.114 33.870 31.823 -0.112 0.000 1.008 301 V HN 0.414 nan 8.190 nan 0.000 0.424 302 F N 2.229 122.181 119.950 0.002 0.000 2.403 302 F HA 0.472 4.998 4.527 -0.002 0.000 0.355 302 F C 0.775 176.572 175.800 -0.006 0.000 1.119 302 F CA -0.664 57.333 58.000 -0.004 0.000 1.007 302 F CB 1.423 40.423 39.000 -0.001 0.000 1.194 302 F HN 0.491 nan 8.300 nan 0.000 0.443 303 E N 2.225 122.533 120.200 0.181 0.000 2.390 303 E HA 0.246 4.595 4.350 -0.002 0.000 0.261 303 E C -0.242 176.398 176.600 0.065 0.000 1.076 303 E CA -0.623 55.831 56.400 0.091 0.000 0.905 303 E CB 1.409 31.145 29.700 0.061 0.000 0.984 303 E HN 0.460 nan 8.360 nan 0.000 0.427 304 V N -0.070 119.861 119.914 0.028 0.000 3.133 304 V HA 0.285 4.403 4.120 -0.002 0.000 0.305 304 V C -2.004 174.083 176.094 -0.012 0.000 1.084 304 V CA -1.741 60.555 62.300 -0.006 0.000 1.089 304 V CB 0.052 31.850 31.823 -0.042 0.000 1.073 304 V HN 0.581 nan 8.190 nan 0.000 0.477 305 P HA 0.119 nan 4.420 nan 0.000 0.268 305 P C 0.509 177.800 177.300 -0.015 0.000 1.205 305 P CA -0.251 62.848 63.100 -0.002 0.000 0.771 305 P CB 0.608 32.327 31.700 0.032 0.000 0.858 306 K N 2.206 122.612 120.400 0.011 0.000 2.173 306 K HA -0.236 4.083 4.320 -0.002 0.000 0.207 306 K C 1.092 177.694 176.600 0.002 0.000 1.046 306 K CA 1.827 58.119 56.287 0.007 0.000 0.929 306 K CB -0.543 31.969 32.500 0.019 0.000 0.720 306 K HN 0.275 nan 8.250 nan 0.000 0.453 307 E N 1.040 121.257 120.200 0.029 0.000 2.265 307 E HA -0.054 4.295 4.350 -0.002 0.000 0.196 307 E C 1.570 178.144 176.600 -0.043 0.000 0.996 307 E CA 0.927 57.358 56.400 0.053 0.000 0.832 307 E CB -0.044 29.780 29.700 0.206 0.000 0.756 307 E HN 0.359 nan 8.360 nan 0.000 0.491 308 L N 0.945 122.085 121.223 -0.139 0.000 2.640 308 L HA 0.231 4.570 4.340 -0.002 0.000 0.230 308 L C 0.945 177.736 176.870 -0.131 0.000 1.123 308 L CA -0.398 54.316 54.840 -0.211 0.000 0.900 308 L CB -0.083 41.752 42.059 -0.374 0.000 1.146 308 L HN 0.091 nan 8.230 nan 0.000 0.484 309 R N 0.000 120.450 120.500 -0.083 0.000 2.786 309 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 309 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 309 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 309 R HN 0.000 nan 8.270 nan 0.000 0.535