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 3p87_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDXXDTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSQXXXXXX XXXAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKIE 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 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 F N 4.748 124.617 119.950 -0.135 0.000 2.436 2 F HA 0.759 5.286 4.527 -0.000 0.000 0.340 2 F C -0.943 174.725 175.800 -0.220 0.000 1.113 2 F CA -0.270 57.605 58.000 -0.209 0.000 1.022 2 F CB 1.100 39.986 39.000 -0.191 0.000 1.128 2 F HN 0.680 nan 8.300 nan 0.000 0.466 3 E N 4.795 124.401 120.200 -0.991 0.000 2.313 3 E HA 0.648 4.998 4.350 -0.000 0.000 0.280 3 E C -2.084 173.960 176.600 -0.927 0.000 0.898 3 E CA -0.703 55.141 56.400 -0.926 0.000 0.803 3 E CB 1.374 30.812 29.700 -0.436 0.000 1.286 3 E HN 0.883 nan 8.360 nan 0.000 0.401 4 A N 4.879 127.142 122.820 -0.928 0.000 2.335 4 A HA 0.587 4.906 4.320 -0.000 0.000 0.304 4 A C -0.835 176.677 177.584 -0.119 0.000 1.118 4 A CA -0.717 51.029 52.037 -0.485 0.000 0.757 4 A CB 1.097 19.762 19.000 -0.558 0.000 1.188 4 A HN 0.625 nan 8.150 nan 0.000 0.460 5 R N 2.517 123.059 120.500 0.072 0.000 2.294 5 R HA 0.619 4.959 4.340 -0.000 0.000 0.319 5 R C -1.706 174.784 176.300 0.317 0.000 0.984 5 R CA -0.587 55.603 56.100 0.150 0.000 0.861 5 R CB 0.923 31.269 30.300 0.077 0.000 1.104 5 R HN 0.557 nan 8.270 nan 0.000 0.451 6 L N 6.365 127.753 121.223 0.275 0.000 2.342 6 L HA 0.262 4.601 4.340 -0.000 0.000 0.276 6 L C 0.219 177.152 176.870 0.104 0.000 0.997 6 L CA -0.235 54.725 54.840 0.201 0.000 0.838 6 L CB 2.038 44.217 42.059 0.199 0.000 1.224 6 L HN 0.639 nan 8.230 nan 0.000 0.416 7 V N 2.650 122.603 119.914 0.065 0.000 2.427 7 V HA -0.073 4.047 4.120 -0.000 0.000 0.248 7 V C 1.118 177.226 176.094 0.023 0.000 1.051 7 V CA 1.133 63.459 62.300 0.043 0.000 1.048 7 V CB -0.680 31.162 31.823 0.033 0.000 0.666 7 V HN 0.719 nan 8.190 nan 0.000 0.456 8 Q N 0.763 120.566 119.800 0.004 0.000 2.681 8 Q HA 0.260 4.600 4.340 -0.000 0.000 0.222 8 Q C 1.428 177.425 176.000 -0.006 0.000 1.258 8 Q CA 0.455 56.252 55.803 -0.009 0.000 1.014 8 Q CB 0.968 29.690 28.738 -0.026 0.000 1.384 8 Q HN 0.520 nan 8.270 nan 0.000 0.570 9 G N 1.558 110.357 108.800 -0.002 0.000 2.442 9 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 9 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 9 G C 1.542 176.421 174.900 -0.035 0.000 1.141 9 G CA 1.201 46.292 45.100 -0.014 0.000 0.763 9 G HN 0.625 nan 8.290 nan 0.000 0.554 10 S N 1.051 116.727 115.700 -0.040 0.000 2.372 10 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 10 S C 2.290 176.879 174.600 -0.018 0.000 1.044 10 S CA 1.468 59.647 58.200 -0.036 0.000 1.050 10 S CB -0.563 62.620 63.200 -0.029 0.000 0.901 10 S HN 0.379 nan 8.310 nan 0.000 0.447 11 I N 0.836 121.399 120.570 -0.013 0.000 2.113 11 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 11 I C 2.613 178.744 176.117 0.024 0.000 1.064 11 I CA 1.567 62.864 61.300 -0.005 0.000 1.320 11 I CB -0.454 37.526 38.000 -0.033 0.000 1.028 11 I HN 0.297 nan 8.210 nan 0.000 0.406 12 L N 0.700 121.948 121.223 0.042 0.000 2.093 12 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 12 L C 2.375 179.284 176.870 0.065 0.000 1.085 12 L CA 1.810 56.704 54.840 0.090 0.000 0.755 12 L CB -0.632 41.496 42.059 0.115 0.000 0.904 12 L HN 0.101 nan 8.230 nan 0.000 0.435 13 K N -0.569 119.838 120.400 0.011 0.000 2.009 13 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 13 K C 2.056 178.664 176.600 0.013 0.000 1.049 13 K CA 1.760 58.039 56.287 -0.013 0.000 0.929 13 K CB -0.231 32.234 32.500 -0.059 0.000 0.714 13 K HN 0.259 nan 8.250 nan 0.000 0.440 14 K N 0.671 121.077 120.400 0.011 0.000 2.063 14 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 14 K C 2.147 178.767 176.600 0.034 0.000 1.048 14 K CA 1.303 57.599 56.287 0.015 0.000 0.928 14 K CB -0.245 32.259 32.500 0.006 0.000 0.713 14 K HN -0.049 nan 8.250 nan 0.000 0.442 15 V N 1.470 121.417 119.914 0.056 0.000 2.343 15 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 15 V C 2.148 178.307 176.094 0.108 0.000 1.051 15 V CA 1.399 63.745 62.300 0.078 0.000 1.036 15 V CB -0.306 31.587 31.823 0.116 0.000 0.654 15 V HN 0.233 nan 8.190 nan 0.000 0.451 16 L N -0.300 121.002 121.223 0.132 0.000 2.156 16 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 16 L C 2.403 179.332 176.870 0.098 0.000 1.095 16 L CA 1.711 56.639 54.840 0.146 0.000 0.770 16 L CB -0.800 41.344 42.059 0.143 0.000 0.914 16 L HN 0.291 nan 8.230 nan 0.000 0.439 17 E N -0.645 119.595 120.200 0.067 0.000 2.208 17 E HA -0.042 4.307 4.350 -0.000 0.000 0.193 17 E C 2.134 178.776 176.600 0.069 0.000 0.988 17 E CA 1.011 57.444 56.400 0.054 0.000 0.828 17 E CB -0.100 29.619 29.700 0.031 0.000 0.763 17 E HN 0.509 nan 8.360 nan 0.000 0.478 18 A N 0.353 123.219 122.820 0.077 0.000 2.016 18 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 18 A C 2.191 179.884 177.584 0.182 0.000 1.162 18 A CA 0.654 52.759 52.037 0.114 0.000 0.662 18 A CB -0.183 18.872 19.000 0.091 0.000 0.812 18 A HN 0.138 nan 8.150 nan 0.000 0.450 19 L N -0.628 120.671 121.223 0.128 0.000 2.262 19 L HA -0.042 4.298 4.340 -0.000 0.000 0.197 19 L C 2.484 179.403 176.870 0.082 0.000 1.073 19 L CA 1.148 56.053 54.840 0.109 0.000 0.800 19 L CB -0.382 41.720 42.059 0.072 0.000 0.987 19 L HN 0.491 nan 8.230 nan 0.000 0.470 20 K N -0.057 120.389 120.400 0.078 0.000 2.189 20 K HA -0.253 4.067 4.320 -0.000 0.000 0.207 20 K C 1.146 177.750 176.600 0.006 0.000 1.046 20 K CA 2.166 58.484 56.287 0.051 0.000 0.928 20 K CB -0.438 32.096 32.500 0.057 0.000 0.720 20 K HN 0.288 nan 8.250 nan 0.000 0.458 21 D N 0.113 120.514 120.400 0.003 0.000 2.323 21 D HA -0.039 4.601 4.640 -0.000 0.000 0.209 21 D C 1.697 177.764 176.300 -0.390 0.000 0.973 21 D CA 0.629 54.582 54.000 -0.079 0.000 0.874 21 D CB 0.217 41.073 40.800 0.093 0.000 0.930 21 D HN 0.200 nan 8.370 nan 0.000 0.521 22 L N 0.543 121.619 121.223 -0.245 0.000 2.269 22 L HA 0.237 4.577 4.340 -0.000 0.000 0.200 22 L C 0.580 177.373 176.870 -0.127 0.000 1.069 22 L CA 0.709 55.388 54.840 -0.269 0.000 0.804 22 L CB 0.266 42.360 42.059 0.058 0.000 0.987 22 L HN -0.112 nan 8.230 nan 0.000 0.468 23 I N -3.707 116.835 120.570 -0.047 0.000 2.608 23 I HA 0.452 4.622 4.170 -0.000 0.000 0.295 23 I C 0.012 176.127 176.117 -0.003 0.000 1.049 23 I CA -0.667 60.620 61.300 -0.021 0.000 1.063 23 I CB 1.707 39.701 38.000 -0.009 0.000 1.248 23 I HN -0.102 nan 8.210 nan 0.000 0.424 24 N N 2.538 121.240 118.700 0.004 0.000 2.415 24 N HA 0.120 4.860 4.740 -0.000 0.000 0.174 24 N C -0.441 175.098 175.510 0.048 0.000 1.048 24 N CA 0.452 53.516 53.050 0.024 0.000 0.895 24 N CB 0.413 38.910 38.487 0.016 0.000 1.036 24 N HN 0.685 nan 8.380 nan 0.000 0.449 25 E N -0.190 120.037 120.200 0.045 0.000 2.263 25 E HA 0.718 5.068 4.350 -0.000 0.000 0.268 25 E C -1.353 175.279 176.600 0.054 0.000 0.884 25 E CA -0.531 55.908 56.400 0.064 0.000 0.766 25 E CB 2.563 32.292 29.700 0.049 0.000 1.196 25 E HN 0.199 nan 8.360 nan 0.000 0.416 26 A N 1.519 124.395 122.820 0.093 0.000 2.549 26 A HA 0.573 4.893 4.320 -0.000 0.000 0.297 26 A C -1.119 176.523 177.584 0.095 0.000 1.061 26 A CA -0.765 51.290 52.037 0.029 0.000 0.690 26 A CB 1.317 20.271 19.000 -0.078 0.000 1.287 26 A HN 0.750 nan 8.150 nan 0.000 0.402 27 C N 2.092 121.400 119.300 0.013 0.000 2.325 27 C HA 0.693 5.153 4.460 -0.000 0.000 0.347 27 C C -0.921 174.069 174.990 -0.000 0.000 1.263 27 C CA -0.540 58.520 59.018 0.070 0.000 1.806 27 C CB -1.280 26.475 27.740 0.025 0.000 2.405 27 C HN 0.601 nan 8.230 nan 0.000 0.537 28 W N 5.494 126.775 121.300 -0.031 0.000 2.311 28 W HA 0.332 4.991 4.660 -0.000 0.000 0.317 28 W C 0.071 176.544 176.519 -0.077 0.000 1.065 28 W CA -0.381 56.939 57.345 -0.043 0.000 1.364 28 W CB 0.397 29.838 29.460 -0.032 0.000 1.233 28 W HN 0.600 nan 8.180 nan 0.000 0.409 29 D N 4.664 125.091 120.400 0.045 0.000 2.339 29 D HA 0.166 4.806 4.640 -0.000 0.000 0.241 29 D C 0.086 176.369 176.300 -0.028 0.000 1.183 29 D CA -0.033 53.963 54.000 -0.006 0.000 0.859 29 D CB 1.320 42.100 40.800 -0.032 0.000 1.067 29 D HN 0.054 nan 8.370 nan 0.000 0.484 30 I N 1.878 122.389 120.570 -0.098 0.000 2.359 30 I HA 0.254 4.424 4.170 -0.000 0.000 0.294 30 I C 0.789 176.845 176.117 -0.101 0.000 0.987 30 I CA -0.604 60.578 61.300 -0.197 0.000 1.225 30 I CB 1.019 38.656 38.000 -0.606 0.000 1.366 30 I HN 0.246 nan 8.210 nan 0.000 0.466 31 S N 2.547 118.249 115.700 0.003 0.000 2.638 31 S HA 0.390 4.860 4.470 -0.000 0.000 0.274 31 S C 0.611 175.318 174.600 0.179 0.000 1.157 31 S CA -0.578 57.653 58.200 0.052 0.000 0.826 31 S CB 1.527 64.742 63.200 0.025 0.000 1.139 31 S HN 0.441 nan 8.310 nan 0.000 0.474 32 S N 1.441 117.237 115.700 0.159 0.000 2.420 32 S HA -0.163 4.307 4.470 -0.000 0.000 0.237 32 S C 1.997 176.692 174.600 0.159 0.000 1.023 32 S CA 1.801 60.133 58.200 0.221 0.000 0.991 32 S CB -0.771 62.501 63.200 0.120 0.000 0.792 32 S HN 0.980 nan 8.310 nan 0.000 0.488 33 S N 0.482 116.216 115.700 0.058 0.000 2.414 33 S HA 0.442 4.912 4.470 -0.000 0.000 0.227 33 S C 1.111 175.626 174.600 -0.141 0.000 1.022 33 S CA 0.454 58.637 58.200 -0.028 0.000 0.958 33 S CB -0.156 63.038 63.200 -0.010 0.000 0.797 33 S HN 0.801 nan 8.310 nan 0.000 0.493 34 G N -0.085 108.639 108.800 -0.127 0.000 2.339 34 G HA2 0.284 4.244 3.960 -0.000 0.000 0.275 34 G HA3 0.284 4.244 3.960 -0.000 0.000 0.275 34 G C -1.547 173.373 174.900 0.034 0.000 1.323 34 G CA -0.460 44.524 45.100 -0.192 0.000 0.927 34 G HN 0.504 nan 8.290 nan 0.000 0.486 35 V N 2.037 122.017 119.914 0.109 0.000 2.465 35 V HA 0.560 4.680 4.120 -0.000 0.000 0.279 35 V C -0.352 175.764 176.094 0.037 0.000 1.045 35 V CA -0.763 61.621 62.300 0.141 0.000 0.938 35 V CB 1.307 33.335 31.823 0.340 0.000 0.986 35 V HN 0.598 nan 8.190 nan 0.000 0.467 36 N N 4.418 123.105 118.700 -0.022 0.000 2.249 36 N HA 0.660 5.400 4.740 -0.000 0.000 0.296 36 N C -1.356 174.039 175.510 -0.192 0.000 1.051 36 N CA -0.458 52.532 53.050 -0.101 0.000 0.815 36 N CB 3.067 41.511 38.487 -0.072 0.000 1.487 36 N HN 0.590 nan 8.380 nan 0.000 0.475 37 L N 1.212 122.268 121.223 -0.279 0.000 2.438 37 L HA 0.414 4.754 4.340 -0.000 0.000 0.270 37 L C -1.327 175.386 176.870 -0.261 0.000 0.972 37 L CA -0.364 54.243 54.840 -0.388 0.000 0.831 37 L CB 2.090 43.707 42.059 -0.737 0.000 1.273 37 L HN 0.522 nan 8.230 nan 0.000 0.405 38 Q N 3.538 123.217 119.800 -0.202 0.000 2.350 38 Q HA 0.528 4.868 4.340 -0.000 0.000 0.255 38 Q C -1.856 174.070 176.000 -0.123 0.000 0.951 38 Q CA -0.233 55.485 55.803 -0.141 0.000 0.751 38 Q CB 1.980 30.655 28.738 -0.105 0.000 1.296 38 Q HN 0.610 nan 8.270 nan 0.000 0.453 39 S N 4.132 119.763 115.700 -0.115 0.000 2.540 39 S HA 0.727 5.197 4.470 -0.000 0.000 0.275 39 S C -0.753 173.807 174.600 -0.066 0.000 1.123 39 S CA -0.800 57.346 58.200 -0.090 0.000 0.907 39 S CB 1.229 64.372 63.200 -0.094 0.000 1.081 39 S HN 0.729 nan 8.310 nan 0.000 0.476 40 M N 3.119 122.674 119.600 -0.075 0.000 2.528 40 M HA 0.593 5.072 4.480 -0.000 0.000 0.318 40 M C -0.227 176.023 176.300 -0.083 0.000 1.195 40 M CA -0.670 54.589 55.300 -0.068 0.000 1.000 40 M CB 1.019 33.559 32.600 -0.101 0.000 1.615 40 M HN 0.684 nan 8.290 nan 0.000 0.469 41 D N 1.614 122.000 120.400 -0.024 0.000 2.377 41 D HA 0.102 4.741 4.640 -0.000 0.000 0.245 41 D C 0.660 176.912 176.300 -0.081 0.000 1.196 41 D CA 0.049 54.051 54.000 0.002 0.000 0.962 41 D CB 0.900 41.786 40.800 0.144 0.000 1.127 41 D HN 0.857 nan 8.370 nan 0.000 0.471 42 S N 0.579 116.274 115.700 -0.009 0.000 2.402 42 S HA -0.184 4.285 4.470 -0.000 0.000 0.233 42 S C 1.734 176.440 174.600 0.177 0.000 1.030 42 S CA 1.079 59.304 58.200 0.041 0.000 1.003 42 S CB -0.425 62.810 63.200 0.058 0.000 0.813 42 S HN 0.477 nan 8.310 nan 0.000 0.477 43 S N 0.245 116.069 115.700 0.206 0.000 2.593 43 S HA 0.129 4.599 4.470 -0.000 0.000 0.217 43 S C -0.039 174.740 174.600 0.299 0.000 0.966 43 S CA -0.325 58.038 58.200 0.271 0.000 0.914 43 S CB -0.458 62.924 63.200 0.302 0.000 0.776 43 S HN 0.632 nan 8.310 nan 0.000 0.523 44 H N -0.819 118.291 119.070 0.067 0.000 2.713 44 H HA -0.126 4.430 4.556 -0.000 0.000 0.311 44 H C 0.468 175.808 175.328 0.019 0.000 1.175 44 H CA 0.523 56.596 56.048 0.041 0.000 1.143 44 H CB -1.655 28.126 29.762 0.033 0.000 1.434 44 H HN 0.261 nan 8.280 nan 0.000 0.418 45 V N -0.498 119.453 119.914 0.061 0.000 3.480 45 V HA 0.037 4.157 4.120 -0.000 0.000 0.263 45 V C 0.767 176.849 176.094 -0.019 0.000 1.442 45 V CA 1.129 63.405 62.300 -0.039 0.000 1.053 45 V CB 1.208 32.908 31.823 -0.205 0.000 0.846 45 V HN 0.523 nan 8.190 nan 0.000 0.440 46 S N -0.126 115.611 115.700 0.062 0.000 2.599 46 S HA 0.808 5.277 4.470 -0.000 0.000 0.294 46 S C -1.194 173.515 174.600 0.182 0.000 1.094 46 S CA -0.564 57.769 58.200 0.223 0.000 0.931 46 S CB 2.685 66.177 63.200 0.487 0.000 1.093 46 S HN 0.153 nan 8.310 nan 0.000 0.488 47 L N 1.974 123.314 121.223 0.195 0.000 2.408 47 L HA 0.761 5.100 4.340 -0.000 0.000 0.268 47 L C -1.488 175.449 176.870 0.111 0.000 0.986 47 L CA -0.826 54.081 54.840 0.112 0.000 0.820 47 L CB 2.012 44.091 42.059 0.032 0.000 1.303 47 L HN 0.765 nan 8.230 nan 0.000 0.411 48 V N 2.324 122.239 119.914 0.003 0.000 2.483 48 V HA 0.593 4.712 4.120 -0.000 0.000 0.295 48 V C -0.538 175.480 176.094 -0.126 0.000 1.035 48 V CA -0.628 61.586 62.300 -0.143 0.000 0.896 48 V CB 1.360 33.056 31.823 -0.211 0.000 0.986 48 V HN 0.722 nan 8.190 nan 0.000 0.447 49 Q N 3.474 123.186 119.800 -0.146 0.000 2.294 49 Q HA 0.504 4.843 4.340 -0.000 0.000 0.264 49 Q C -1.977 173.949 176.000 -0.123 0.000 0.992 49 Q CA -0.581 55.177 55.803 -0.076 0.000 0.747 49 Q CB 2.153 30.946 28.738 0.092 0.000 1.262 49 Q HN 0.827 nan 8.270 nan 0.000 0.452 50 L N 3.024 124.128 121.223 -0.199 0.000 2.317 50 L HA 0.687 5.026 4.340 -0.000 0.000 0.281 50 L C -1.065 175.662 176.870 -0.238 0.000 1.024 50 L CA 0.209 54.910 54.840 -0.232 0.000 0.810 50 L CB 2.158 44.032 42.059 -0.308 0.000 1.240 50 L HN 0.474 nan 8.230 nan 0.000 0.427 51 T N 6.447 120.799 114.554 -0.337 0.000 2.949 51 T HA 0.524 4.874 4.350 -0.000 0.000 0.300 51 T C -0.694 173.855 174.700 -0.251 0.000 0.988 51 T CA -0.225 61.671 62.100 -0.341 0.000 0.993 51 T CB 0.753 69.297 68.868 -0.540 0.000 0.984 51 T HN 0.453 nan 8.240 nan 0.000 0.442 52 L N 3.792 124.975 121.223 -0.068 0.000 2.353 52 L HA 0.491 4.831 4.340 -0.000 0.000 0.270 52 L C 0.484 177.417 176.870 0.106 0.000 1.003 52 L CA -0.827 54.031 54.840 0.031 0.000 0.862 52 L CB 1.133 43.320 42.059 0.215 0.000 1.221 52 L HN 0.369 nan 8.230 nan 0.000 0.430 53 R N 0.824 121.322 120.500 -0.003 0.000 2.537 53 R HA 0.023 4.363 4.340 -0.000 0.000 0.280 53 R C 1.514 177.844 176.300 0.050 0.000 1.058 53 R CA 0.235 56.327 56.100 -0.014 0.000 1.057 53 R CB 0.967 31.244 30.300 -0.039 0.000 0.973 53 R HN 0.760 nan 8.270 nan 0.000 0.438 54 S N 1.995 117.602 115.700 -0.155 0.000 2.402 54 S HA -0.229 4.241 4.470 -0.000 0.000 0.233 54 S C 1.202 175.826 174.600 0.040 0.000 1.030 54 S CA 1.446 59.409 58.200 -0.395 0.000 1.003 54 S CB -0.141 62.563 63.200 -0.827 0.000 0.813 54 S HN 0.624 nan 8.310 nan 0.000 0.477 55 E N 1.667 121.876 120.200 0.015 0.000 2.333 55 E HA 0.095 4.445 4.350 -0.000 0.000 0.198 55 E C 2.026 178.648 176.600 0.038 0.000 1.007 55 E CA 0.853 57.276 56.400 0.038 0.000 0.845 55 E CB -0.872 28.834 29.700 0.010 0.000 0.766 55 E HN 0.714 nan 8.360 nan 0.000 0.507 56 G N -0.616 108.186 108.800 0.003 0.000 2.712 56 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.212 56 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.212 56 G C -0.012 174.762 174.900 -0.209 0.000 1.142 56 G CA -0.162 44.852 45.100 -0.143 0.000 0.789 56 G HN 0.048 nan 8.290 nan 0.000 0.535 57 F N -0.550 119.419 119.950 0.033 0.000 2.397 57 F HA 0.485 5.012 4.527 -0.000 0.000 0.331 57 F C 1.482 177.330 175.800 0.080 0.000 1.090 57 F CA -0.236 57.817 58.000 0.087 0.000 1.065 57 F CB 1.059 40.171 39.000 0.186 0.000 1.184 57 F HN 0.102 nan 8.300 nan 0.000 0.499 58 D N 0.343 120.889 120.400 0.243 0.000 2.117 58 D HA -0.020 4.620 4.640 -0.000 0.000 0.197 58 D C 0.694 177.091 176.300 0.160 0.000 0.987 58 D CA 1.551 55.643 54.000 0.153 0.000 0.829 58 D CB -0.213 40.652 40.800 0.108 0.000 0.961 58 D HN 0.448 nan 8.370 nan 0.000 0.460 59 T N -1.553 113.115 114.554 0.190 0.000 2.848 59 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 59 T C -1.929 172.872 174.700 0.169 0.000 0.995 59 T CA -0.292 61.887 62.100 0.131 0.000 0.970 59 T CB 1.613 70.509 68.868 0.046 0.000 0.976 59 T HN 0.340 nan 8.240 nan 0.000 0.441 60 Y N 2.661 122.959 120.300 -0.004 0.000 2.362 60 Y HA 0.596 5.146 4.550 -0.000 0.000 0.326 60 Y C -0.647 175.239 175.900 -0.024 0.000 1.083 60 Y CA -0.867 57.200 58.100 -0.055 0.000 1.073 60 Y CB 1.198 39.645 38.460 -0.021 0.000 1.211 60 Y HN 0.606 nan 8.280 nan 0.000 0.433 61 R N 5.112 125.346 120.500 -0.443 0.000 2.574 61 R HA 0.759 5.099 4.340 -0.000 0.000 0.288 61 R C -2.176 173.953 176.300 -0.285 0.000 1.004 61 R CA -0.544 55.409 56.100 -0.245 0.000 0.895 61 R CB 1.530 31.731 30.300 -0.165 0.000 1.191 61 R HN 0.771 nan 8.270 nan 0.000 0.444 62 C N 5.594 124.836 119.300 -0.097 0.000 2.919 62 C HA 0.334 4.794 4.460 -0.000 0.000 0.337 62 C C 0.351 175.352 174.990 0.020 0.000 1.039 62 C CA -0.641 58.375 59.018 -0.004 0.000 1.373 62 C CB 0.370 28.118 27.740 0.013 0.000 1.843 62 C HN 0.999 nan 8.230 nan 0.000 0.493 63 D N 2.264 122.672 120.400 0.012 0.000 2.075 63 D HA 0.090 4.730 4.640 -0.000 0.000 0.196 63 D C 1.359 177.666 176.300 0.012 0.000 0.985 63 D CA 1.721 55.727 54.000 0.010 0.000 0.834 63 D CB 0.133 40.935 40.800 0.003 0.000 0.987 63 D HN 0.797 nan 8.370 nan 0.000 0.452 64 R N 0.609 121.115 120.500 0.009 0.000 2.637 64 R HA 0.401 4.740 4.340 -0.000 0.000 0.291 64 R C -0.200 176.093 176.300 -0.011 0.000 0.963 64 R CA -0.610 55.491 56.100 0.002 0.000 0.901 64 R CB -0.444 29.856 30.300 0.001 0.000 1.160 64 R HN 0.140 nan 8.270 nan 0.000 0.457 65 N N 1.481 120.172 118.700 -0.015 0.000 2.468 65 N HA 0.198 4.938 4.740 -0.000 0.000 0.265 65 N C -0.677 174.807 175.510 -0.044 0.000 1.199 65 N CA 0.140 53.170 53.050 -0.032 0.000 0.928 65 N CB 0.547 39.024 38.487 -0.017 0.000 1.059 65 N HN 0.447 nan 8.380 nan 0.000 0.467 66 L N 1.563 122.738 121.223 -0.081 0.000 2.334 66 L HA 0.653 4.993 4.340 -0.000 0.000 0.273 66 L C -0.043 176.796 176.870 -0.053 0.000 1.013 66 L CA -0.824 53.973 54.840 -0.073 0.000 0.816 66 L CB 1.748 43.739 42.059 -0.113 0.000 1.278 66 L HN 0.482 nan 8.230 nan 0.000 0.431 67 A N 4.019 126.828 122.820 -0.018 0.000 2.646 67 A HA 0.666 4.986 4.320 -0.000 0.000 0.312 67 A C -0.564 177.041 177.584 0.034 0.000 1.245 67 A CA -0.464 51.579 52.037 0.010 0.000 0.755 67 A CB 0.353 19.356 19.000 0.005 0.000 1.132 67 A HN 0.683 nan 8.150 nan 0.000 0.458 68 M N 2.209 121.851 119.600 0.069 0.000 2.113 68 M HA 0.374 4.854 4.480 -0.000 0.000 0.352 68 M C 0.791 177.172 176.300 0.136 0.000 1.170 68 M CA -0.180 55.166 55.300 0.077 0.000 1.053 68 M CB 1.570 34.196 32.600 0.042 0.000 1.601 68 M HN 0.655 nan 8.290 nan 0.000 0.459 69 G N 3.421 112.276 108.800 0.092 0.000 2.396 69 G HA2 0.449 4.409 3.960 -0.000 0.000 0.292 69 G HA3 0.449 4.409 3.960 -0.000 0.000 0.292 69 G C -0.506 174.457 174.900 0.104 0.000 1.106 69 G CA -0.304 44.857 45.100 0.102 0.000 1.055 69 G HN 0.543 nan 8.290 nan 0.000 0.424 70 V N 3.663 123.681 119.914 0.174 0.000 2.513 70 V HA 0.294 4.414 4.120 -0.000 0.000 0.299 70 V C -0.048 176.129 176.094 0.138 0.000 1.035 70 V CA -1.328 61.052 62.300 0.133 0.000 0.889 70 V CB 1.945 33.834 31.823 0.109 0.000 0.988 70 V HN 0.747 nan 8.190 nan 0.000 0.440 71 N N 4.175 122.924 118.700 0.082 0.000 2.437 71 N HA 0.240 4.980 4.740 -0.000 0.000 0.243 71 N C 0.870 176.432 175.510 0.087 0.000 1.041 71 N CA -0.168 52.927 53.050 0.075 0.000 0.940 71 N CB 1.216 39.731 38.487 0.047 0.000 1.133 71 N HN 0.679 nan 8.380 nan 0.000 0.506 72 L N 2.276 123.572 121.223 0.122 0.000 2.187 72 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 72 L C 1.842 178.765 176.870 0.087 0.000 1.100 72 L CA 1.072 55.997 54.840 0.141 0.000 0.765 72 L CB -0.469 41.684 42.059 0.157 0.000 0.904 72 L HN 0.500 nan 8.230 nan 0.000 0.437 73 T N -1.062 113.528 114.554 0.059 0.000 2.737 73 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 73 T C 2.160 176.878 174.700 0.030 0.000 1.038 73 T CA 1.584 63.708 62.100 0.040 0.000 1.144 73 T CB -0.057 68.829 68.868 0.031 0.000 0.866 73 T HN 0.290 nan 8.240 nan 0.000 0.434 74 S N 1.258 116.975 115.700 0.028 0.000 2.368 74 S HA 0.009 4.479 4.470 -0.000 0.000 0.225 74 S C 2.043 176.645 174.600 0.003 0.000 1.030 74 S CA 0.961 59.170 58.200 0.015 0.000 0.999 74 S CB -0.370 62.840 63.200 0.017 0.000 0.844 74 S HN 0.372 nan 8.310 nan 0.000 0.459 75 M N 0.939 120.543 119.600 0.006 0.000 2.229 75 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 75 M C 2.309 178.609 176.300 0.000 0.000 1.063 75 M CA 1.074 56.365 55.300 -0.015 0.000 1.114 75 M CB -0.199 32.379 32.600 -0.037 0.000 1.387 75 M HN 0.319 nan 8.290 nan 0.000 0.420 76 S N 0.351 116.064 115.700 0.022 0.000 2.368 76 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 76 S C 1.735 176.328 174.600 -0.011 0.000 1.029 76 S CA 1.314 59.525 58.200 0.018 0.000 0.988 76 S CB -0.055 63.165 63.200 0.033 0.000 0.838 76 S HN 0.467 nan 8.310 nan 0.000 0.462 77 K N 0.539 120.931 120.400 -0.013 0.000 2.063 77 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 77 K C 2.017 178.574 176.600 -0.072 0.000 1.048 77 K CA 1.616 57.887 56.287 -0.028 0.000 0.928 77 K CB -0.338 32.155 32.500 -0.012 0.000 0.713 77 K HN 0.416 nan 8.250 nan 0.000 0.442 78 I N 1.120 121.637 120.570 -0.088 0.000 2.179 78 I HA -0.290 3.879 4.170 -0.000 0.000 0.242 78 I C 2.203 178.264 176.117 -0.093 0.000 1.088 78 I CA 1.231 62.417 61.300 -0.189 0.000 1.357 78 I CB -0.201 37.718 38.000 -0.136 0.000 1.051 78 I HN 0.158 nan 8.210 nan 0.000 0.409 79 L N 0.300 121.506 121.223 -0.028 0.000 2.201 79 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 79 L C 2.445 179.197 176.870 -0.196 0.000 1.105 79 L CA 0.844 55.636 54.840 -0.079 0.000 0.775 79 L CB -0.497 41.540 42.059 -0.036 0.000 0.913 79 L HN 0.178 nan 8.230 nan 0.000 0.440 80 K N -0.268 120.056 120.400 -0.126 0.000 2.280 80 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 80 K C 1.912 178.431 176.600 -0.134 0.000 1.047 80 K CA 1.025 57.245 56.287 -0.111 0.000 0.942 80 K CB -0.586 31.877 32.500 -0.061 0.000 0.739 80 K HN 0.411 nan 8.250 nan 0.000 0.457 81 C N 0.913 120.119 119.300 -0.157 0.000 2.522 81 C HA 0.203 4.663 4.460 -0.000 0.000 0.271 81 C C 1.310 176.199 174.990 -0.169 0.000 1.425 81 C CA -0.660 58.306 59.018 -0.087 0.000 1.751 81 C CB -1.142 26.528 27.740 -0.116 0.000 1.775 81 C HN 0.254 nan 8.230 nan 0.000 0.557 82 A N 0.898 123.378 122.820 -0.566 0.000 2.301 82 A HA 0.586 4.906 4.320 -0.000 0.000 0.298 82 A C 0.675 178.032 177.584 -0.378 0.000 1.185 82 A CA 0.152 51.671 52.037 -0.864 0.000 0.830 82 A CB 0.153 18.227 19.000 -1.544 0.000 1.112 82 A HN 0.461 nan 8.150 nan 0.000 0.508 83 G N 1.091 109.754 108.800 -0.229 0.000 2.491 83 G HA2 0.205 4.165 3.960 -0.000 0.000 0.242 83 G HA3 0.205 4.165 3.960 -0.000 0.000 0.242 83 G C 0.561 175.387 174.900 -0.122 0.000 1.266 83 G CA -0.470 44.557 45.100 -0.121 0.000 0.844 83 G HN 0.803 nan 8.290 nan 0.000 0.571 84 N N 0.948 119.599 118.700 -0.082 0.000 2.430 84 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 84 N C 1.842 177.322 175.510 -0.049 0.000 1.032 84 N CA 1.393 54.404 53.050 -0.066 0.000 0.893 84 N CB 0.258 38.718 38.487 -0.045 0.000 0.957 84 N HN 0.798 nan 8.380 nan 0.000 0.442 85 E N 0.884 121.060 120.200 -0.041 0.000 2.460 85 E HA 0.040 4.390 4.350 -0.000 0.000 0.200 85 E C 0.138 176.728 176.600 -0.017 0.000 1.011 85 E CA -0.160 56.227 56.400 -0.023 0.000 0.912 85 E CB -0.026 29.667 29.700 -0.012 0.000 0.953 85 E HN 0.207 nan 8.360 nan 0.000 0.494 86 D N -0.288 120.093 120.400 -0.032 0.000 2.419 86 D HA 0.221 4.861 4.640 -0.000 0.000 0.236 86 D C -0.141 176.171 176.300 0.019 0.000 1.165 86 D CA 0.020 54.016 54.000 -0.007 0.000 0.882 86 D CB 0.864 41.637 40.800 -0.045 0.000 1.201 86 D HN 0.280 nan 8.370 nan 0.000 0.443 87 I N 2.141 122.749 120.570 0.063 0.000 2.304 87 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 87 I C 0.167 176.370 176.117 0.143 0.000 1.018 87 I CA -0.239 61.111 61.300 0.082 0.000 1.260 87 I CB 0.703 38.745 38.000 0.070 0.000 1.390 87 I HN 0.095 nan 8.210 nan 0.000 0.475 88 I N 5.885 126.550 120.570 0.158 0.000 2.353 88 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 88 I C -0.143 176.080 176.117 0.177 0.000 0.992 88 I CA -0.254 61.194 61.300 0.247 0.000 1.268 88 I CB 1.243 39.401 38.000 0.263 0.000 1.387 88 I HN 0.498 nan 8.210 nan 0.000 0.478 89 T N 7.186 121.816 114.554 0.125 0.000 2.779 89 T HA 0.565 4.915 4.350 -0.000 0.000 0.280 89 T C -0.247 174.428 174.700 -0.041 0.000 0.987 89 T CA -0.547 61.564 62.100 0.019 0.000 0.966 89 T CB 1.164 70.015 68.868 -0.028 0.000 0.933 89 T HN 0.276 nan 8.240 nan 0.000 0.442 90 L N 3.480 124.631 121.223 -0.120 0.000 2.296 90 L HA 0.681 5.021 4.340 -0.000 0.000 0.286 90 L C 0.257 176.868 176.870 -0.433 0.000 1.023 90 L CA -0.788 53.948 54.840 -0.173 0.000 0.812 90 L CB 1.453 43.496 42.059 -0.026 0.000 1.223 90 L HN 0.439 nan 8.230 nan 0.000 0.421 91 R N 2.894 123.228 120.500 -0.277 0.000 2.515 91 R HA 0.817 5.157 4.340 -0.000 0.000 0.291 91 R C -1.651 174.594 176.300 -0.092 0.000 1.046 91 R CA -0.283 55.642 56.100 -0.292 0.000 0.914 91 R CB 1.988 32.156 30.300 -0.219 0.000 1.191 91 R HN 0.766 nan 8.270 nan 0.000 0.435 92 A N 3.368 126.200 122.820 0.020 0.000 2.539 92 A HA 0.652 4.971 4.320 -0.000 0.000 0.296 92 A C -1.421 176.208 177.584 0.075 0.000 1.073 92 A CA -0.839 51.259 52.037 0.102 0.000 0.700 92 A CB 1.859 20.990 19.000 0.218 0.000 1.296 92 A HN 0.641 nan 8.150 nan 0.000 0.405 93 E N 0.369 120.590 120.200 0.036 0.000 2.256 93 E HA 0.540 4.889 4.350 -0.000 0.000 0.267 93 E C -0.020 176.590 176.600 0.017 0.000 0.892 93 E CA -0.038 56.374 56.400 0.019 0.000 0.775 93 E CB 1.460 31.159 29.700 -0.002 0.000 1.207 93 E HN 0.834 nan 8.360 nan 0.000 0.420 98 T N -1.652 112.899 114.554 -0.006 0.000 2.865 98 T HA 0.657 5.006 4.350 -0.000 0.000 0.294 98 T C -1.535 173.157 174.700 -0.013 0.000 1.119 98 T CA -0.561 61.532 62.100 -0.011 0.000 1.007 98 T CB 2.135 70.994 68.868 -0.015 0.000 1.225 98 T HN 1.010 nan 8.240 nan 0.000 0.515 99 L N 1.641 122.849 121.223 -0.025 0.000 2.333 99 L HA 0.857 5.197 4.340 -0.000 0.000 0.280 99 L C -0.333 176.511 176.870 -0.043 0.000 1.004 99 L CA -0.768 54.054 54.840 -0.030 0.000 0.820 99 L CB 1.084 43.105 42.059 -0.063 0.000 1.247 99 L HN 1.100 nan 8.230 nan 0.000 0.416 100 A N 5.769 128.558 122.820 -0.051 0.000 2.276 100 A HA 0.757 5.077 4.320 -0.000 0.000 0.316 100 A C -1.237 176.285 177.584 -0.103 0.000 1.229 100 A CA -0.417 51.573 52.037 -0.078 0.000 0.851 100 A CB 0.378 19.325 19.000 -0.087 0.000 1.165 100 A HN 0.641 nan 8.150 nan 0.000 0.513 101 L N 3.029 124.169 121.223 -0.137 0.000 2.325 101 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 101 L C -0.525 176.112 176.870 -0.388 0.000 1.004 101 L CA -0.323 54.391 54.840 -0.212 0.000 0.823 101 L CB 1.892 43.823 42.059 -0.213 0.000 1.236 101 L HN 0.394 nan 8.230 nan 0.000 0.415 102 V N 3.648 123.398 119.914 -0.274 0.000 2.409 102 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 102 V C -0.718 175.353 176.094 -0.039 0.000 1.020 102 V CA -0.453 61.711 62.300 -0.227 0.000 0.848 102 V CB 1.309 33.065 31.823 -0.112 0.000 0.990 102 V HN 0.343 nan 8.190 nan 0.000 0.430 103 F N 2.601 122.601 119.950 0.084 0.000 2.334 103 F HA 0.487 5.014 4.527 -0.000 0.000 0.367 103 F C 0.727 176.555 175.800 0.047 0.000 1.115 103 F CA -1.419 56.625 58.000 0.072 0.000 1.116 103 F CB 0.736 39.799 39.000 0.106 0.000 1.230 103 F HN 0.474 nan 8.300 nan 0.000 0.484 104 E N 2.232 122.558 120.200 0.211 0.000 2.115 104 E HA 0.558 4.908 4.350 -0.000 0.000 0.282 104 E C -0.409 176.253 176.600 0.102 0.000 0.987 104 E CA -0.663 55.808 56.400 0.118 0.000 0.797 104 E CB 1.500 31.247 29.700 0.077 0.000 1.086 104 E HN 0.625 nan 8.360 nan 0.000 0.397 105 A N 5.367 128.238 122.820 0.085 0.000 2.362 105 A HA 0.271 4.591 4.320 -0.000 0.000 0.276 105 A C -1.460 176.148 177.584 0.040 0.000 1.153 105 A CA -1.179 50.894 52.037 0.059 0.000 0.813 105 A CB 0.248 19.282 19.000 0.057 0.000 1.081 105 A HN 0.461 nan 8.150 nan 0.000 0.507 106 P HA -0.053 nan 4.420 nan 0.000 0.215 106 P C 1.060 178.371 177.300 0.018 0.000 1.157 106 P CA 1.695 64.809 63.100 0.022 0.000 0.856 106 P CB -0.027 31.684 31.700 0.017 0.000 0.786 107 N N -0.812 117.897 118.700 0.015 0.000 2.485 107 N HA 0.342 5.082 4.740 -0.000 0.000 0.199 107 N C 0.897 176.415 175.510 0.014 0.000 1.236 107 N CA 1.027 54.084 53.050 0.012 0.000 0.852 107 N CB -0.476 38.017 38.487 0.009 0.000 1.018 107 N HN 0.592 nan 8.380 nan 0.000 0.457 108 Q N -2.606 117.204 119.800 0.018 0.000 2.633 108 Q HA 0.687 5.027 4.340 -0.000 0.000 0.289 108 Q C -0.304 175.707 176.000 0.019 0.000 0.940 108 Q CA 0.065 55.879 55.803 0.018 0.000 0.785 108 Q CB -0.364 28.386 28.738 0.020 0.000 1.467 108 Q HN 0.928 nan 8.270 nan 0.000 0.401 109 E N -0.278 119.932 120.200 0.016 0.000 2.320 109 E HA 0.523 4.873 4.350 -0.000 0.000 0.234 109 E C 0.353 176.963 176.600 0.016 0.000 1.290 109 E CA 0.353 56.761 56.400 0.014 0.000 1.545 109 E CB -0.634 29.071 29.700 0.009 0.000 1.379 109 E HN 1.267 nan 8.360 nan 0.000 0.437 110 K N -0.003 120.412 120.400 0.025 0.000 2.185 110 K HA 0.734 5.054 4.320 -0.000 0.000 0.269 110 K C -0.581 176.045 176.600 0.043 0.000 0.987 110 K CA -0.501 55.805 56.287 0.032 0.000 0.865 110 K CB 1.601 34.127 32.500 0.043 0.000 1.090 110 K HN 0.392 nan 8.250 nan 0.000 0.450 111 V N 2.310 122.242 119.914 0.030 0.000 2.443 111 V HA 0.423 4.543 4.120 -0.000 0.000 0.293 111 V C -0.308 175.791 176.094 0.009 0.000 1.021 111 V CA -0.867 61.450 62.300 0.028 0.000 0.848 111 V CB 1.727 33.550 31.823 0.001 0.000 0.998 111 V HN 0.907 nan 8.190 nan 0.000 0.424 112 S N 3.462 119.196 115.700 0.057 0.000 2.462 112 S HA 0.534 5.004 4.470 -0.000 0.000 0.294 112 S C -0.741 173.747 174.600 -0.186 0.000 1.144 112 S CA -0.418 57.782 58.200 -0.001 0.000 1.088 112 S CB 1.183 64.599 63.200 0.360 0.000 1.009 112 S HN 0.819 nan 8.310 nan 0.000 0.484 113 D N 2.065 122.221 120.400 -0.406 0.000 2.575 113 D HA 0.333 4.973 4.640 -0.000 0.000 0.250 113 D C -1.706 174.256 176.300 -0.565 0.000 1.279 113 D CA -0.326 53.444 54.000 -0.383 0.000 0.925 113 D CB 0.542 41.196 40.800 -0.244 0.000 1.261 113 D HN 0.380 nan 8.370 nan 0.000 0.567 114 Y N 0.946 121.062 120.300 -0.306 0.000 2.377 114 Y HA 0.550 5.100 4.550 -0.000 0.000 0.339 114 Y C 0.895 176.692 175.900 -0.172 0.000 1.011 114 Y CA -0.759 57.211 58.100 -0.215 0.000 1.093 114 Y CB 1.866 40.188 38.460 -0.232 0.000 1.201 114 Y HN 0.369 nan 8.280 nan 0.000 0.455 115 E N 4.047 124.255 120.200 0.013 0.000 2.141 115 E HA 0.490 4.840 4.350 -0.000 0.000 0.259 115 E C -1.125 175.482 176.600 0.011 0.000 0.883 115 E CA -0.834 55.558 56.400 -0.014 0.000 0.744 115 E CB 1.497 31.175 29.700 -0.037 0.000 1.150 115 E HN 0.752 nan 8.360 nan 0.000 0.420 116 M N 2.650 122.250 119.600 -0.000 0.000 2.157 116 M HA 0.372 4.852 4.480 -0.000 0.000 0.354 116 M C -0.390 175.904 176.300 -0.010 0.000 1.170 116 M CA -0.511 54.788 55.300 -0.002 0.000 1.060 116 M CB 0.658 33.243 32.600 -0.024 0.000 1.615 116 M HN 0.336 nan 8.290 nan 0.000 0.460 117 K N 4.959 125.359 120.400 -0.001 0.000 2.412 117 K HA 0.265 4.584 4.320 -0.000 0.000 0.281 117 K C -0.764 175.837 176.600 0.000 0.000 1.027 117 K CA 0.059 56.346 56.287 0.000 0.000 0.989 117 K CB 0.497 33.001 32.500 0.006 0.000 0.935 117 K HN 0.672 nan 8.250 nan 0.000 0.475 118 L N 3.481 124.705 121.223 0.001 0.000 2.416 118 L HA 0.554 4.894 4.340 -0.000 0.000 0.263 118 L C 0.259 177.138 176.870 0.016 0.000 1.065 118 L CA -0.982 53.862 54.840 0.008 0.000 0.798 118 L CB 0.841 42.904 42.059 0.007 0.000 1.267 118 L HN 0.643 nan 8.230 nan 0.000 0.467 119 M N -1.608 118.008 119.600 0.025 0.000 2.631 119 M HA 0.518 4.998 4.480 -0.000 0.000 0.288 119 M C -1.747 174.570 176.300 0.029 0.000 1.260 119 M CA -0.879 54.436 55.300 0.026 0.000 0.842 119 M CB 2.307 34.925 32.600 0.030 0.000 1.743 119 M HN 0.200 nan 8.290 nan 0.000 0.461 120 D N 2.684 123.099 120.400 0.024 0.000 2.313 120 D HA 0.461 5.101 4.640 -0.000 0.000 0.239 120 D C -1.108 175.208 176.300 0.026 0.000 1.142 120 D CA 0.046 54.059 54.000 0.023 0.000 0.847 120 D CB 1.384 42.194 40.800 0.018 0.000 1.082 120 D HN 0.529 nan 8.370 nan 0.000 0.480 121 L N 3.480 124.720 121.223 0.029 0.000 2.283 121 L HA 0.208 4.548 4.340 -0.000 0.000 0.281 121 L C -0.192 176.691 176.870 0.020 0.000 1.033 121 L CA -0.635 54.221 54.840 0.028 0.000 0.848 121 L CB 0.980 43.060 42.059 0.035 0.000 1.226 121 L HN 0.070 nan 8.230 nan 0.000 0.429 122 D N 3.923 124.334 120.400 0.019 0.000 2.524 122 D HA 0.300 4.940 4.640 -0.000 0.000 0.222 122 D C -0.074 176.237 176.300 0.019 0.000 1.142 122 D CA 0.105 54.115 54.000 0.017 0.000 0.973 122 D CB 1.092 41.902 40.800 0.017 0.000 1.025 122 D HN 0.046 nan 8.370 nan 0.000 0.519 123 V N -0.196 119.726 119.914 0.013 0.000 3.166 123 V HA 0.339 4.459 4.120 -0.000 0.000 0.317 123 V C 0.585 176.684 176.094 0.009 0.000 1.136 123 V CA -1.255 61.052 62.300 0.012 0.000 1.035 123 V CB 2.112 33.934 31.823 -0.001 0.000 1.110 123 V HN 0.196 nan 8.190 nan 0.000 0.450 124 E N 1.246 121.453 120.200 0.012 0.000 2.265 124 E HA 0.392 4.742 4.350 -0.000 0.000 0.272 124 E C -0.022 176.571 176.600 -0.010 0.000 1.067 124 E CA -0.010 56.398 56.400 0.013 0.000 0.900 124 E CB 0.685 30.411 29.700 0.042 0.000 1.017 124 E HN 0.824 nan 8.360 nan 0.000 0.431 125 Q N 5.121 124.913 119.800 -0.012 0.000 2.322 125 Q HA 0.427 4.767 4.340 -0.000 0.000 0.256 125 Q C -0.819 175.163 176.000 -0.029 0.000 0.960 125 Q CA -0.196 55.591 55.803 -0.026 0.000 0.934 125 Q CB 0.549 29.274 28.738 -0.023 0.000 1.200 125 Q HN 0.577 nan 8.270 nan 0.000 0.435 126 L N 1.950 123.145 121.223 -0.046 0.000 2.365 126 L HA 0.821 5.161 4.340 -0.000 0.000 0.273 126 L C 0.662 177.486 176.870 -0.077 0.000 1.000 126 L CA -1.331 53.475 54.840 -0.056 0.000 0.819 126 L CB 2.676 44.697 42.059 -0.063 0.000 1.284 126 L HN 0.770 nan 8.230 nan 0.000 0.418 127 G N 3.189 111.946 108.800 -0.071 0.000 2.335 127 G HA2 0.668 4.628 3.960 -0.000 0.000 0.316 127 G HA3 0.668 4.628 3.960 -0.000 0.000 0.316 127 G C -0.631 174.208 174.900 -0.102 0.000 1.129 127 G CA -0.405 44.650 45.100 -0.076 0.000 0.899 127 G HN 0.474 nan 8.290 nan 0.000 0.448 128 I N 4.292 124.784 120.570 -0.130 0.000 2.306 128 I HA 0.225 4.395 4.170 -0.000 0.000 0.288 128 I C -1.630 174.444 176.117 -0.073 0.000 1.036 128 I CA -1.667 59.534 61.300 -0.165 0.000 1.221 128 I CB 1.649 39.435 38.000 -0.357 0.000 1.385 128 I HN 0.313 nan 8.210 nan 0.000 0.472 129 P HA 0.075 nan 4.420 nan 0.000 0.276 129 P C -0.308 176.995 177.300 0.006 0.000 1.243 129 P CA -0.331 62.756 63.100 -0.022 0.000 0.768 129 P CB 0.877 32.559 31.700 -0.030 0.000 0.856 130 E N 3.414 123.628 120.200 0.024 0.000 2.081 130 E HA -0.002 4.348 4.350 -0.000 0.000 0.270 130 E C -0.016 176.588 176.600 0.007 0.000 1.180 130 E CA 0.006 56.440 56.400 0.056 0.000 0.926 130 E CB 0.433 30.166 29.700 0.055 0.000 1.035 130 E HN 0.513 nan 8.360 nan 0.000 0.418 131 Q N 1.532 121.307 119.800 -0.041 0.000 2.293 131 Q HA 0.609 4.949 4.340 -0.000 0.000 0.216 131 Q C -0.311 175.548 176.000 -0.235 0.000 1.003 131 Q CA -0.858 54.846 55.803 -0.165 0.000 0.995 131 Q CB 0.421 29.009 28.738 -0.250 0.000 1.172 131 Q HN 0.283 nan 8.270 nan 0.000 0.518 132 E N 0.316 120.355 120.200 -0.268 0.000 2.191 132 E HA 0.444 4.794 4.350 -0.000 0.000 0.278 132 E C -1.796 174.608 176.600 -0.327 0.000 0.972 132 E CA -0.723 55.569 56.400 -0.181 0.000 0.804 132 E CB 0.672 30.327 29.700 -0.075 0.000 1.110 132 E HN 0.449 nan 8.360 nan 0.000 0.394 133 Y N 0.807 121.107 120.300 0.001 0.000 2.387 133 Y HA 0.320 4.870 4.550 -0.000 0.000 0.330 133 Y C 1.787 177.687 175.900 0.000 0.000 1.133 133 Y CA -0.504 57.599 58.100 0.005 0.000 1.152 133 Y CB 2.427 40.887 38.460 0.000 0.000 1.215 133 Y HN 0.544 nan 8.280 nan 0.000 0.466 134 S N 0.068 115.853 115.700 0.142 0.000 2.419 134 S HA -0.069 4.401 4.470 -0.000 0.000 0.233 134 S C 0.048 174.692 174.600 0.072 0.000 1.016 134 S CA 0.768 59.016 58.200 0.079 0.000 0.974 134 S CB -0.179 63.059 63.200 0.063 0.000 0.786 134 S HN 0.606 nan 8.310 nan 0.000 0.492 135 C N 0.660 120.017 119.300 0.095 0.000 2.686 135 C HA 0.652 5.112 4.460 -0.000 0.000 0.318 135 C C -0.610 174.392 174.990 0.021 0.000 1.160 135 C CA -0.851 58.193 59.018 0.043 0.000 1.396 135 C CB 1.631 29.383 27.740 0.021 0.000 1.924 135 C HN 0.097 nan 8.230 nan 0.000 0.471 136 V N 3.919 123.825 119.914 -0.013 0.000 2.419 136 V HA 0.390 4.510 4.120 -0.000 0.000 0.287 136 V C -0.435 175.618 176.094 -0.070 0.000 1.017 136 V CA -0.375 61.889 62.300 -0.060 0.000 0.844 136 V CB 1.492 33.286 31.823 -0.047 0.000 1.011 136 V HN 0.676 nan 8.190 nan 0.000 0.429 137 V N 4.821 124.678 119.914 -0.095 0.000 2.407 137 V HA 0.474 4.594 4.120 -0.000 0.000 0.278 137 V C 0.182 176.207 176.094 -0.117 0.000 1.037 137 V CA -0.656 61.597 62.300 -0.079 0.000 0.900 137 V CB 1.657 33.450 31.823 -0.049 0.000 0.983 137 V HN 0.776 nan 8.190 nan 0.000 0.459 138 K N 7.130 127.477 120.400 -0.089 0.000 2.274 138 K HA 0.797 5.116 4.320 -0.000 0.000 0.262 138 K C -0.860 175.696 176.600 -0.074 0.000 0.961 138 K CA -0.494 55.730 56.287 -0.106 0.000 0.833 138 K CB 1.538 33.987 32.500 -0.085 0.000 1.102 138 K HN 0.905 nan 8.250 nan 0.000 0.436 139 M N 1.714 121.258 119.600 -0.093 0.000 2.721 139 M HA 0.506 4.986 4.480 -0.000 0.000 0.271 139 M C -2.872 173.404 176.300 -0.040 0.000 1.259 139 M CA -2.252 53.024 55.300 -0.040 0.000 0.835 139 M CB 2.173 34.777 32.600 0.006 0.000 1.689 139 M HN 0.139 nan 8.290 nan 0.000 0.470 140 P HA 0.128 nan 4.420 nan 0.000 0.267 140 P C 0.419 177.746 177.300 0.045 0.000 1.209 140 P CA 0.031 63.140 63.100 0.015 0.000 0.763 140 P CB 0.866 32.580 31.700 0.023 0.000 0.816 141 S N 2.624 118.358 115.700 0.058 0.000 2.387 141 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 141 S C 2.162 176.869 174.600 0.178 0.000 1.035 141 S CA 1.485 59.773 58.200 0.147 0.000 1.014 141 S CB -1.622 61.714 63.200 0.227 0.000 0.836 141 S HN 0.522 nan 8.310 nan 0.000 0.466 142 G N 1.352 110.214 108.800 0.103 0.000 2.402 142 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 142 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 142 G C 1.308 176.227 174.900 0.032 0.000 1.162 142 G CA 0.821 45.957 45.100 0.060 0.000 0.777 142 G HN 0.644 nan 8.290 nan 0.000 0.539 143 E N -0.493 119.730 120.200 0.038 0.000 2.058 143 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 143 E C 2.053 178.647 176.600 -0.009 0.000 0.997 143 E CA 1.115 57.523 56.400 0.012 0.000 0.801 143 E CB -0.340 29.378 29.700 0.030 0.000 0.746 143 E HN 0.329 nan 8.360 nan 0.000 0.450 144 F N 0.884 120.761 119.950 -0.122 0.000 2.095 144 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 144 F C 2.044 177.744 175.800 -0.167 0.000 1.104 144 F CA 1.667 59.556 58.000 -0.185 0.000 1.232 144 F CB -0.729 38.198 39.000 -0.122 0.000 0.987 144 F HN 0.119 nan 8.300 nan 0.000 0.475 145 A N -0.003 122.738 122.820 -0.132 0.000 1.933 145 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 145 A C 2.218 179.648 177.584 -0.256 0.000 1.175 145 A CA 1.778 53.689 52.037 -0.210 0.000 0.628 145 A CB -0.711 18.262 19.000 -0.045 0.000 0.814 145 A HN 0.396 nan 8.150 nan 0.000 0.444 146 R N 0.087 120.473 120.500 -0.190 0.000 2.066 146 R HA 0.016 4.356 4.340 -0.000 0.000 0.232 146 R C 1.826 177.973 176.300 -0.256 0.000 1.131 146 R CA 1.655 57.648 56.100 -0.178 0.000 0.955 146 R CB -0.713 29.522 30.300 -0.108 0.000 0.851 146 R HN 0.535 nan 8.270 nan 0.000 0.432 147 I N -0.234 120.145 120.570 -0.318 0.000 2.091 147 I HA -0.457 3.713 4.170 -0.000 0.000 0.239 147 I C 2.293 178.147 176.117 -0.439 0.000 1.061 147 I CA 1.703 62.764 61.300 -0.398 0.000 1.317 147 I CB -0.405 37.242 38.000 -0.588 0.000 1.031 147 I HN 0.280 nan 8.210 nan 0.000 0.401 148 C N -0.016 118.938 119.300 -0.577 0.000 2.413 148 C HA -0.175 4.285 4.460 -0.000 0.000 0.276 148 C C 2.957 177.702 174.990 -0.407 0.000 1.248 148 C CA 0.942 59.648 59.018 -0.519 0.000 1.742 148 C CB -1.281 26.058 27.740 -0.667 0.000 2.017 148 C HN 0.441 nan 8.230 nan 0.000 0.481 149 R N 0.889 121.154 120.500 -0.392 0.000 2.066 149 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 149 R C 1.752 177.684 176.300 -0.612 0.000 1.131 149 R CA 1.833 57.691 56.100 -0.402 0.000 0.955 149 R CB -0.293 29.835 30.300 -0.287 0.000 0.851 149 R HN 0.467 nan 8.270 nan 0.000 0.432 150 D N 0.560 120.676 120.400 -0.473 0.000 2.087 150 D HA -0.181 4.459 4.640 -0.000 0.000 0.192 150 D C 1.893 177.969 176.300 -0.373 0.000 0.993 150 D CA 1.320 55.061 54.000 -0.431 0.000 0.828 150 D CB -0.317 40.359 40.800 -0.206 0.000 0.968 150 D HN 0.237 nan 8.370 nan 0.000 0.448 151 L N 0.685 121.752 121.223 -0.259 0.000 2.265 151 L HA -0.126 4.214 4.340 -0.000 0.000 0.215 151 L C 2.329 179.108 176.870 -0.151 0.000 1.117 151 L CA 0.603 55.350 54.840 -0.154 0.000 0.782 151 L CB -0.317 41.683 42.059 -0.099 0.000 0.914 151 L HN -0.064 nan 8.230 nan 0.000 0.441 152 S N -1.238 114.312 115.700 -0.250 0.000 2.399 152 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 152 S C 1.765 176.335 174.600 -0.051 0.000 1.022 152 S CA 0.905 58.995 58.200 -0.183 0.000 0.983 152 S CB -0.329 62.720 63.200 -0.251 0.000 0.803 152 S HN 0.498 nan 8.310 nan 0.000 0.480 153 H N 0.681 119.709 119.070 -0.069 0.000 2.495 153 H HA 0.143 4.699 4.556 0.000 0.000 0.287 153 H C 1.743 177.047 175.328 -0.039 0.000 1.033 153 H CA 0.552 56.568 56.048 -0.054 0.000 1.307 153 H CB -0.093 29.638 29.762 -0.051 0.000 1.401 153 H HN 0.374 nan 8.280 nan 0.000 0.555 154 I N -1.406 119.205 120.570 0.067 0.000 2.729 154 I HA 0.238 4.408 4.170 -0.000 0.000 0.256 154 I C 1.427 177.555 176.117 0.018 0.000 1.115 154 I CA 0.757 62.078 61.300 0.035 0.000 1.446 154 I CB -0.557 37.456 38.000 0.020 0.000 1.176 154 I HN 0.147 nan 8.210 nan 0.000 0.446 155 G N 0.062 108.864 108.800 0.004 0.000 2.749 155 G HA2 0.362 4.322 3.960 -0.000 0.000 0.300 155 G HA3 0.362 4.322 3.960 -0.000 0.000 0.300 155 G C -0.687 174.208 174.900 -0.008 0.000 1.352 155 G CA -0.160 44.941 45.100 0.002 0.000 0.789 155 G HN -0.047 nan 8.290 nan 0.000 0.509 156 D N -0.313 120.088 120.400 0.001 0.000 2.324 156 D HA 0.326 4.966 4.640 -0.000 0.000 0.212 156 D C 1.229 177.540 176.300 0.018 0.000 0.984 156 D CA 0.930 54.931 54.000 0.003 0.000 0.885 156 D CB 0.784 41.593 40.800 0.016 0.000 0.996 156 D HN 0.537 nan 8.370 nan 0.000 0.505 157 A N 0.548 123.384 122.820 0.027 0.000 2.337 157 A HA 0.616 4.935 4.320 -0.000 0.000 0.331 157 A C -0.852 176.764 177.584 0.053 0.000 1.137 157 A CA -0.583 51.482 52.037 0.047 0.000 0.807 157 A CB 2.175 21.196 19.000 0.034 0.000 1.250 157 A HN -0.040 nan 8.150 nan 0.000 0.468 158 V N 2.283 122.255 119.914 0.097 0.000 2.540 158 V HA 0.560 4.680 4.120 -0.000 0.000 0.302 158 V C -0.956 175.215 176.094 0.129 0.000 1.035 158 V CA -0.446 61.934 62.300 0.135 0.000 0.873 158 V CB 1.778 33.719 31.823 0.197 0.000 0.992 158 V HN 0.696 nan 8.190 nan 0.000 0.428 159 V N 8.570 128.537 119.914 0.088 0.000 2.304 159 V HA 0.424 4.543 4.120 -0.000 0.000 0.269 159 V C 0.184 176.297 176.094 0.033 0.000 1.036 159 V CA -0.268 62.048 62.300 0.027 0.000 0.840 159 V CB 0.836 32.655 31.823 -0.007 0.000 1.036 159 V HN 0.695 nan 8.190 nan 0.000 0.466 160 I N 3.873 124.471 120.570 0.047 0.000 2.322 160 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 160 I C 0.449 176.502 176.117 -0.106 0.000 1.060 160 I CA 0.456 61.713 61.300 -0.072 0.000 1.309 160 I CB 0.849 38.889 38.000 0.065 0.000 1.415 160 I HN 0.460 nan 8.210 nan 0.000 0.492 161 S N 5.622 121.216 115.700 -0.177 0.000 2.438 161 S HA 0.329 4.799 4.470 -0.000 0.000 0.316 161 S C -0.660 173.851 174.600 -0.147 0.000 1.084 161 S CA -0.525 57.603 58.200 -0.119 0.000 1.107 161 S CB 1.266 64.414 63.200 -0.088 0.000 0.981 161 S HN 0.700 nan 8.310 nan 0.000 0.466 162 C N 4.147 123.389 119.300 -0.097 0.000 2.322 162 C HA 0.895 5.355 4.460 -0.000 0.000 0.324 162 C C 0.410 175.371 174.990 -0.049 0.000 1.284 162 C CA -0.106 58.861 59.018 -0.085 0.000 1.606 162 C CB -0.714 26.986 27.740 -0.066 0.000 2.251 162 C HN 1.016 nan 8.230 nan 0.000 0.502 163 A N 3.767 126.561 122.820 -0.044 0.000 2.504 163 A HA 0.828 5.148 4.320 -0.000 0.000 0.285 163 A C 0.770 178.341 177.584 -0.021 0.000 1.261 163 A CA 0.290 52.311 52.037 -0.027 0.000 0.741 163 A CB 0.326 19.310 19.000 -0.026 0.000 1.327 163 A HN 0.996 nan 8.150 nan 0.000 0.441 164 K N -1.141 119.250 120.400 -0.014 0.000 2.057 164 K HA 0.033 4.352 4.320 -0.000 0.000 0.206 164 K C 1.825 178.419 176.600 -0.009 0.000 1.050 164 K CA 2.682 58.963 56.287 -0.010 0.000 0.935 164 K CB -1.908 30.587 32.500 -0.007 0.000 0.715 164 K HN 1.077 nan 8.250 nan 0.000 0.439 165 D N -0.277 120.118 120.400 -0.009 0.000 2.088 165 D HA 0.288 4.928 4.640 -0.000 0.000 0.191 165 D C 1.382 177.679 176.300 -0.004 0.000 0.992 165 D CA 2.051 56.048 54.000 -0.005 0.000 0.831 165 D CB -0.355 40.441 40.800 -0.005 0.000 0.973 165 D HN 0.909 nan 8.370 nan 0.000 0.447 166 G N -2.615 106.179 108.800 -0.010 0.000 2.570 166 G HA2 0.472 4.431 3.960 -0.000 0.000 0.310 166 G HA3 0.472 4.431 3.960 -0.000 0.000 0.310 166 G C -1.554 173.326 174.900 -0.033 0.000 1.266 166 G CA 0.459 45.554 45.100 -0.008 0.000 0.825 166 G HN 0.907 nan 8.290 nan 0.000 0.483 167 V N -0.217 119.672 119.914 -0.040 0.000 2.715 167 V HA 0.869 4.989 4.120 -0.000 0.000 0.310 167 V C -0.825 175.169 176.094 -0.167 0.000 1.054 167 V CA -0.827 61.388 62.300 -0.142 0.000 0.928 167 V CB 1.806 33.519 31.823 -0.184 0.000 1.007 167 V HN 0.852 nan 8.190 nan 0.000 0.437 168 K N 4.499 124.722 120.400 -0.295 0.000 2.397 168 K HA 0.620 4.939 4.320 -0.000 0.000 0.253 168 K C -1.979 174.419 176.600 -0.337 0.000 0.932 168 K CA -0.473 55.704 56.287 -0.183 0.000 0.795 168 K CB 1.583 34.039 32.500 -0.074 0.000 1.159 168 K HN 0.552 nan 8.250 nan 0.000 0.424 169 F N 1.603 121.578 119.950 0.042 0.000 2.467 169 F HA 0.440 4.967 4.527 -0.000 0.000 0.336 169 F C -0.224 175.589 175.800 0.021 0.000 1.123 169 F CA -0.560 57.467 58.000 0.045 0.000 0.964 169 F CB 2.298 41.327 39.000 0.047 0.000 1.136 169 F HN 0.315 nan 8.300 nan 0.000 0.447 170 S N 1.598 117.398 115.700 0.166 0.000 2.548 170 S HA 0.952 5.422 4.470 -0.000 0.000 0.286 170 S C -0.940 173.704 174.600 0.073 0.000 1.098 170 S CA -0.911 57.345 58.200 0.093 0.000 0.930 170 S CB 2.105 65.335 63.200 0.050 0.000 1.070 170 S HN 0.813 nan 8.310 nan 0.000 0.480 171 A N 1.291 124.139 122.820 0.046 0.000 2.556 171 A HA 0.919 5.239 4.320 -0.000 0.000 0.294 171 A C -0.858 176.738 177.584 0.019 0.000 1.091 171 A CA -0.736 51.318 52.037 0.029 0.000 0.704 171 A CB 1.712 20.721 19.000 0.015 0.000 1.300 171 A HN 0.643 nan 8.150 nan 0.000 0.406 172 S N -0.856 114.852 115.700 0.014 0.000 2.541 172 S HA 0.905 5.375 4.470 -0.000 0.000 0.280 172 S C 0.029 174.635 174.600 0.010 0.000 1.112 172 S CA -0.013 58.194 58.200 0.011 0.000 0.925 172 S CB 1.984 65.189 63.200 0.009 0.000 1.067 172 S HN 1.776 nan 8.310 nan 0.000 0.479 173 G N 0.497 109.303 108.800 0.010 0.000 2.706 173 G HA2 0.475 4.435 3.960 -0.000 0.000 0.307 173 G HA3 0.475 4.435 3.960 -0.000 0.000 0.307 173 G C -0.334 174.570 174.900 0.007 0.000 1.307 173 G CA -0.632 44.473 45.100 0.009 0.000 0.790 173 G HN 0.570 nan 8.290 nan 0.000 0.503 174 E N -0.674 119.530 120.200 0.006 0.000 2.204 174 E HA -0.091 4.258 4.350 -0.000 0.000 0.194 174 E C 2.427 179.029 176.600 0.003 0.000 0.989 174 E CA 1.239 57.641 56.400 0.004 0.000 0.824 174 E CB -0.158 29.543 29.700 0.002 0.000 0.756 174 E HN 0.383 nan 8.360 nan 0.000 0.477 175 L N -2.962 118.263 121.223 0.004 0.000 2.341 175 L HA 0.323 4.663 4.340 -0.000 0.000 0.214 175 L C 1.075 177.948 176.870 0.005 0.000 1.115 175 L CA 0.958 55.800 54.840 0.004 0.000 0.820 175 L CB -0.079 41.982 42.059 0.003 0.000 0.944 175 L HN 0.036 nan 8.230 nan 0.000 0.452 176 G N -0.096 108.708 108.800 0.007 0.000 2.334 176 G HA2 0.071 4.030 3.960 -0.000 0.000 0.249 176 G HA3 0.071 4.030 3.960 -0.000 0.000 0.249 176 G C -1.698 173.208 174.900 0.010 0.000 1.327 176 G CA -0.223 44.881 45.100 0.008 0.000 0.979 176 G HN 0.548 nan 8.290 nan 0.000 0.471 177 N N 0.069 118.775 118.700 0.011 0.000 2.321 177 N HA 0.682 5.422 4.740 -0.000 0.000 0.290 177 N C -0.270 175.250 175.510 0.017 0.000 1.212 177 N CA -0.039 53.019 53.050 0.014 0.000 0.767 177 N CB 2.214 40.709 38.487 0.012 0.000 1.494 177 N HN 1.342 nan 8.380 nan 0.000 0.479 178 G N -0.225 108.587 108.800 0.020 0.000 2.524 178 G HA2 0.451 4.411 3.960 -0.000 0.000 0.310 178 G HA3 0.451 4.411 3.960 -0.000 0.000 0.310 178 G C -1.433 173.488 174.900 0.035 0.000 1.279 178 G CA -0.492 44.623 45.100 0.024 0.000 0.974 178 G HN 0.631 nan 8.290 nan 0.000 0.484 179 N N 0.233 118.956 118.700 0.039 0.000 2.500 179 N HA 0.420 5.160 4.740 -0.000 0.000 0.291 179 N C -1.184 174.367 175.510 0.069 0.000 1.092 179 N CA -0.515 52.568 53.050 0.055 0.000 0.890 179 N CB 1.433 39.943 38.487 0.039 0.000 1.466 179 N HN 0.370 nan 8.380 nan 0.000 0.507 180 I N 1.874 122.514 120.570 0.116 0.000 2.354 180 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 180 I C -0.136 176.092 176.117 0.185 0.000 1.007 180 I CA -0.894 60.487 61.300 0.134 0.000 1.167 180 I CB 1.383 39.451 38.000 0.113 0.000 1.320 180 I HN 0.208 nan 8.210 nan 0.000 0.458 181 K N 7.648 128.119 120.400 0.117 0.000 2.293 181 K HA 0.567 4.887 4.320 -0.000 0.000 0.267 181 K C -1.298 175.362 176.600 0.100 0.000 1.010 181 K CA -0.182 56.163 56.287 0.096 0.000 0.875 181 K CB 0.701 33.232 32.500 0.051 0.000 1.106 181 K HN 0.555 nan 8.250 nan 0.000 0.450 182 L N 3.042 124.340 121.223 0.124 0.000 2.309 182 L HA 0.468 4.808 4.340 -0.000 0.000 0.282 182 L C -0.225 176.683 176.870 0.063 0.000 1.036 182 L CA -0.756 54.151 54.840 0.111 0.000 0.806 182 L CB 1.947 44.113 42.059 0.179 0.000 1.220 182 L HN 0.646 nan 8.230 nan 0.000 0.429 183 S N 1.504 117.232 115.700 0.047 0.000 2.593 183 S HA 0.369 4.839 4.470 -0.000 0.000 0.297 183 S C -0.243 174.372 174.600 0.024 0.000 1.112 183 S CA -0.779 57.438 58.200 0.028 0.000 1.043 183 S CB 1.998 65.211 63.200 0.022 0.000 1.054 183 S HN 0.510 nan 8.310 nan 0.000 0.516 195 V N 2.588 122.507 119.914 0.008 0.000 2.407 195 V HA 0.779 4.899 4.120 -0.000 0.000 0.291 195 V C 0.127 176.223 176.094 0.003 0.000 1.018 195 V CA 0.161 62.468 62.300 0.011 0.000 0.842 195 V CB 1.686 33.529 31.823 0.034 0.000 0.996 195 V HN 1.294 nan 8.190 nan 0.000 0.426 196 T N 2.921 117.470 114.554 -0.009 0.000 2.876 196 T HA 0.833 5.183 4.350 -0.000 0.000 0.289 196 T C -0.812 173.876 174.700 -0.020 0.000 1.014 196 T CA -0.601 61.491 62.100 -0.014 0.000 0.986 196 T CB 1.874 70.731 68.868 -0.018 0.000 1.021 196 T HN 0.330 nan 8.240 nan 0.000 0.458 197 I N 1.503 122.064 120.570 -0.016 0.000 2.410 197 I HA 0.560 4.730 4.170 -0.000 0.000 0.286 197 I C 0.501 176.609 176.117 -0.015 0.000 1.009 197 I CA -0.874 60.414 61.300 -0.019 0.000 1.111 197 I CB 1.674 39.664 38.000 -0.016 0.000 1.262 197 I HN 0.963 nan 8.210 nan 0.000 0.443 198 E N 7.696 127.887 120.200 -0.016 0.000 2.360 198 E HA 0.315 4.665 4.350 -0.000 0.000 0.253 198 E C -0.248 176.352 176.600 0.001 0.000 1.189 198 E CA -0.474 55.922 56.400 -0.008 0.000 1.252 198 E CB 0.867 30.562 29.700 -0.009 0.000 1.408 198 E HN 0.648 nan 8.360 nan 0.000 0.464 199 M N 1.539 121.139 119.600 0.000 0.000 2.180 199 M HA 0.302 4.781 4.480 -0.000 0.000 0.358 199 M C -0.393 175.912 176.300 0.008 0.000 1.233 199 M CA -0.154 55.149 55.300 0.005 0.000 1.114 199 M CB 0.934 33.532 32.600 -0.002 0.000 1.594 199 M HN 0.327 nan 8.290 nan 0.000 0.467 200 N N 2.819 121.528 118.700 0.014 0.000 2.511 200 N HA 0.139 4.879 4.740 -0.000 0.000 0.190 200 N C -0.655 174.859 175.510 0.008 0.000 1.037 200 N CA 0.715 53.771 53.050 0.010 0.000 0.895 200 N CB 0.492 38.986 38.487 0.013 0.000 1.149 200 N HN 0.677 nan 8.380 nan 0.000 0.437 201 E N 0.626 120.833 120.200 0.012 0.000 2.288 201 E HA 0.433 4.783 4.350 -0.000 0.000 0.268 201 E C -2.730 173.875 176.600 0.008 0.000 0.885 201 E CA -2.040 54.365 56.400 0.008 0.000 0.767 201 E CB 2.367 32.073 29.700 0.010 0.000 1.220 201 E HN -0.022 nan 8.360 nan 0.000 0.427 202 P HA 0.083 nan 4.420 nan 0.000 0.275 202 P C -0.950 176.351 177.300 0.001 0.000 1.227 202 P CA -0.241 62.857 63.100 -0.003 0.000 0.781 202 P CB 0.647 32.342 31.700 -0.009 0.000 0.906 203 V N 2.907 122.822 119.914 0.001 0.000 2.823 203 V HA 0.551 4.671 4.120 -0.000 0.000 0.312 203 V C -0.310 175.779 176.094 -0.008 0.000 1.072 203 V CA -0.628 61.679 62.300 0.011 0.000 0.937 203 V CB 1.905 33.754 31.823 0.044 0.000 1.013 203 V HN 0.470 nan 8.190 nan 0.000 0.430 204 Q N 2.749 122.542 119.800 -0.013 0.000 2.295 204 Q HA 0.729 5.068 4.340 -0.000 0.000 0.259 204 Q C -2.110 173.854 176.000 -0.060 0.000 0.966 204 Q CA -0.387 55.395 55.803 -0.036 0.000 0.763 204 Q CB 1.901 30.615 28.738 -0.040 0.000 1.283 204 Q HN 0.766 nan 8.270 nan 0.000 0.445 205 L N 1.646 122.813 121.223 -0.094 0.000 2.371 205 L HA 0.657 4.997 4.340 -0.000 0.000 0.262 205 L C -0.588 176.009 176.870 -0.456 0.000 1.006 205 L CA -0.763 53.905 54.840 -0.286 0.000 0.818 205 L CB 2.762 44.644 42.059 -0.295 0.000 1.354 205 L HN 0.487 nan 8.230 nan 0.000 0.415 206 T N 1.459 115.633 114.554 -0.634 0.000 2.779 206 T HA 0.708 5.058 4.350 -0.000 0.000 0.280 206 T C -0.992 173.288 174.700 -0.701 0.000 0.987 206 T CA -0.250 61.574 62.100 -0.461 0.000 0.966 206 T CB 0.604 69.341 68.868 -0.219 0.000 0.933 206 T HN 0.112 nan 8.240 nan 0.000 0.442 207 F N 0.933 120.923 119.950 0.066 0.000 2.576 207 F HA 0.657 5.184 4.527 -0.000 0.000 0.313 207 F C 0.318 176.152 175.800 0.057 0.000 1.078 207 F CA -1.534 56.509 58.000 0.071 0.000 0.921 207 F CB 1.314 40.375 39.000 0.103 0.000 1.232 207 F HN 0.600 nan 8.300 nan 0.000 0.459 208 A N 2.814 125.792 122.820 0.264 0.000 2.451 208 A HA 0.381 4.701 4.320 -0.000 0.000 0.266 208 A C 0.921 178.585 177.584 0.133 0.000 1.119 208 A CA -0.191 51.963 52.037 0.196 0.000 0.786 208 A CB -0.080 19.089 19.000 0.282 0.000 1.061 208 A HN 0.969 nan 8.150 nan 0.000 0.503 209 L N 2.278 123.520 121.223 0.032 0.000 2.131 209 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 209 L C 2.698 179.440 176.870 -0.213 0.000 1.092 209 L CA 1.634 56.417 54.840 -0.094 0.000 0.759 209 L CB -0.398 41.591 42.059 -0.117 0.000 0.903 209 L HN 0.941 nan 8.230 nan 0.000 0.435 210 R N -0.476 119.912 120.500 -0.186 0.000 2.113 210 R HA -0.255 4.085 4.340 -0.000 0.000 0.244 210 R C 2.308 178.214 176.300 -0.656 0.000 1.142 210 R CA 2.245 58.100 56.100 -0.409 0.000 0.953 210 R CB -0.402 29.728 30.300 -0.282 0.000 0.860 210 R HN 0.302 nan 8.270 nan 0.000 0.438 211 Y N 0.252 120.388 120.300 -0.273 0.000 2.263 211 Y HA -0.083 4.467 4.550 0.000 0.000 0.292 211 Y C 2.222 177.518 175.900 -1.007 0.000 1.130 211 Y CA 0.938 58.823 58.100 -0.359 0.000 1.179 211 Y CB -0.165 38.158 38.460 -0.229 0.000 0.998 211 Y HN 0.025 nan 8.280 nan 0.000 0.532 212 L N 0.013 120.836 121.223 -0.666 0.000 2.079 212 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 212 L C 1.816 178.407 176.870 -0.466 0.000 1.081 212 L CA 1.205 55.680 54.840 -0.608 0.000 0.752 212 L CB -0.509 41.380 42.059 -0.283 0.000 0.896 212 L HN 0.322 nan 8.230 nan 0.000 0.433 213 N N -0.531 117.875 118.700 -0.490 0.000 2.453 213 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 213 N C 1.626 176.897 175.510 -0.397 0.000 1.041 213 N CA 1.105 53.883 53.050 -0.454 0.000 0.900 213 N CB -0.044 38.143 38.487 -0.499 0.000 0.961 213 N HN 0.237 nan 8.380 nan 0.000 0.443 214 F N 0.064 119.855 119.950 -0.266 0.000 2.270 214 F HA 0.079 4.605 4.527 -0.000 0.000 0.295 214 F C 1.845 177.598 175.800 -0.078 0.000 1.087 214 F CA 0.259 58.179 58.000 -0.133 0.000 1.365 214 F CB -0.575 38.378 39.000 -0.078 0.000 1.056 214 F HN -0.098 nan 8.300 nan 0.000 0.506 215 F N 0.611 120.415 119.950 -0.244 0.000 2.134 215 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 215 F C 2.781 178.314 175.800 -0.443 0.000 1.097 215 F CA 1.483 58.992 58.000 -0.817 0.000 1.264 215 F CB -2.269 36.368 39.000 -0.605 0.000 1.001 215 F HN 0.018 nan 8.300 nan 0.000 0.479 216 T N -1.955 112.615 114.554 0.026 0.000 3.139 216 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 216 T C 1.531 176.198 174.700 -0.054 0.000 1.164 216 T CA 0.762 62.891 62.100 0.049 0.000 1.075 216 T CB -0.561 68.296 68.868 -0.017 0.000 0.904 216 T HN 0.259 nan 8.240 nan 0.000 0.540 217 K N 0.755 121.113 120.400 -0.070 0.000 2.432 217 K HA 0.297 4.617 4.320 -0.000 0.000 0.196 217 K C 2.222 178.770 176.600 -0.087 0.000 1.038 217 K CA 0.659 56.924 56.287 -0.037 0.000 0.986 217 K CB -0.070 32.455 32.500 0.042 0.000 0.782 217 K HN 0.473 nan 8.250 nan 0.000 0.485 218 A N 0.783 123.456 122.820 -0.246 0.000 2.238 218 A HA -0.000 4.320 4.320 -0.000 0.000 0.208 218 A C 1.728 179.032 177.584 -0.468 0.000 1.177 218 A CA 0.606 52.399 52.037 -0.408 0.000 0.804 218 A CB -0.432 18.181 19.000 -0.644 0.000 0.823 218 A HN 0.111 nan 8.150 nan 0.000 0.482 219 T N 1.680 116.098 114.554 -0.227 0.000 2.699 219 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 219 T C -0.340 174.396 174.700 0.059 0.000 1.036 219 T CA 2.100 64.230 62.100 0.050 0.000 1.147 219 T CB -1.049 67.882 68.868 0.106 0.000 0.862 219 T HN 0.435 nan 8.240 nan 0.000 0.446 220 P HA 0.085 nan 4.420 nan 0.000 0.225 220 P C 1.254 178.574 177.300 0.032 0.000 1.148 220 P CA 0.637 63.750 63.100 0.022 0.000 0.779 220 P CB -0.215 31.487 31.700 0.004 0.000 0.780 221 L N -2.232 119.011 121.223 0.033 0.000 2.217 221 L HA 0.006 4.346 4.340 -0.000 0.000 0.211 221 L C 1.133 178.065 176.870 0.103 0.000 1.107 221 L CA 0.809 55.682 54.840 0.055 0.000 0.783 221 L CB -0.116 41.969 42.059 0.044 0.000 0.919 221 L HN -0.015 nan 8.230 nan 0.000 0.442 222 S N -2.147 113.650 115.700 0.162 0.000 2.541 222 S HA 0.228 4.698 4.470 -0.000 0.000 0.271 222 S C 0.706 175.383 174.600 0.128 0.000 1.133 222 S CA -0.191 58.099 58.200 0.150 0.000 0.876 222 S CB 1.684 64.999 63.200 0.192 0.000 1.105 222 S HN 0.149 nan 8.310 nan 0.000 0.470 223 S N 1.674 117.417 115.700 0.072 0.000 2.489 223 S HA 0.139 4.609 4.470 -0.000 0.000 0.228 223 S C 0.826 175.449 174.600 0.038 0.000 0.995 223 S CA 0.848 59.079 58.200 0.052 0.000 0.934 223 S CB -0.656 62.561 63.200 0.030 0.000 0.771 223 S HN 1.078 nan 8.310 nan 0.000 0.522 224 T N -1.425 113.138 114.554 0.016 0.000 2.916 224 T HA 0.764 5.114 4.350 -0.000 0.000 0.292 224 T C -0.930 173.684 174.700 -0.142 0.000 1.055 224 T CA -0.749 61.324 62.100 -0.045 0.000 1.009 224 T CB 1.757 70.593 68.868 -0.054 0.000 1.118 224 T HN 0.234 nan 8.240 nan 0.000 0.497 225 V N 1.309 121.069 119.914 -0.256 0.000 2.925 225 V HA 0.868 4.988 4.120 -0.000 0.000 0.311 225 V C -0.821 175.017 176.094 -0.427 0.000 1.104 225 V CA -0.203 61.785 62.300 -0.520 0.000 0.954 225 V CB 2.394 33.797 31.823 -0.700 0.000 1.022 225 V HN 1.481 nan 8.190 nan 0.000 0.427 226 T N 4.480 118.757 114.554 -0.462 0.000 2.848 226 T HA 0.719 5.069 4.350 -0.000 0.000 0.285 226 T C -1.038 173.416 174.700 -0.410 0.000 0.995 226 T CA -0.600 61.285 62.100 -0.358 0.000 0.970 226 T CB 1.180 69.887 68.868 -0.269 0.000 0.976 226 T HN 0.602 nan 8.240 nan 0.000 0.441 227 L N 2.926 123.936 121.223 -0.356 0.000 2.298 227 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 227 L C 0.062 176.759 176.870 -0.289 0.000 1.013 227 L CA -0.864 53.775 54.840 -0.335 0.000 0.824 227 L CB 1.761 43.656 42.059 -0.274 0.000 1.221 227 L HN 0.657 nan 8.230 nan 0.000 0.418 228 S N 4.778 120.232 115.700 -0.410 0.000 2.429 228 S HA 0.702 5.172 4.470 -0.000 0.000 0.302 228 S C -0.265 174.060 174.600 -0.459 0.000 1.115 228 S CA -0.522 57.350 58.200 -0.548 0.000 1.095 228 S CB 1.043 63.623 63.200 -1.035 0.000 0.987 228 S HN 0.499 nan 8.310 nan 0.000 0.474 229 M N 2.479 122.019 119.600 -0.100 0.000 2.395 229 M HA 0.475 4.955 4.480 -0.000 0.000 0.307 229 M C -0.527 175.956 176.300 0.304 0.000 1.091 229 M CA -0.293 55.091 55.300 0.139 0.000 0.919 229 M CB 2.324 35.003 32.600 0.131 0.000 1.662 229 M HN 0.475 nan 8.290 nan 0.000 0.440 230 S N 1.177 117.093 115.700 0.360 0.000 2.540 230 S HA 0.768 5.238 4.470 -0.000 0.000 0.275 230 S C -0.769 173.932 174.600 0.170 0.000 1.123 230 S CA -0.770 57.566 58.200 0.228 0.000 0.907 230 S CB 1.955 65.250 63.200 0.158 0.000 1.081 230 S HN 0.773 nan 8.310 nan 0.000 0.476 231 A N 1.950 124.829 122.820 0.097 0.000 2.498 231 A HA 0.470 4.790 4.320 -0.000 0.000 0.239 231 A C 1.144 178.767 177.584 0.066 0.000 1.068 231 A CA 1.012 53.089 52.037 0.068 0.000 0.766 231 A CB -1.118 17.902 19.000 0.033 0.000 1.003 231 A HN 1.852 nan 8.150 nan 0.000 0.497 232 D N -1.197 119.236 120.400 0.056 0.000 2.983 232 D HA 0.063 4.702 4.640 -0.000 0.000 0.225 232 D C 0.515 176.866 176.300 0.086 0.000 1.174 232 D CA 1.969 56.001 54.000 0.053 0.000 0.831 232 D CB -2.529 38.288 40.800 0.029 0.000 1.104 232 D HN 2.255 nan 8.370 nan 0.000 0.421 233 V N -5.139 114.859 119.914 0.140 0.000 3.001 233 V HA 0.927 5.047 4.120 -0.000 0.000 0.314 233 V C -2.735 173.523 176.094 0.274 0.000 1.099 233 V CA -2.197 60.210 62.300 0.178 0.000 0.989 233 V CB 2.173 34.091 31.823 0.158 0.000 1.040 233 V HN 0.091 nan 8.190 nan 0.000 0.434 234 P HA 0.282 nan 4.420 nan 0.000 0.269 234 P C -0.585 176.890 177.300 0.292 0.000 1.215 234 P CA -0.173 63.121 63.100 0.324 0.000 0.780 234 P CB 0.408 32.290 31.700 0.304 0.000 0.898 235 L N 3.516 124.812 121.223 0.122 0.000 2.436 235 L HA 0.322 4.662 4.340 -0.000 0.000 0.265 235 L C -0.910 175.831 176.870 -0.214 0.000 1.168 235 L CA -0.043 54.700 54.840 -0.161 0.000 0.815 235 L CB 0.753 42.360 42.059 -0.754 0.000 1.109 235 L HN 0.077 nan 8.230 nan 0.000 0.462 236 V N 4.943 124.620 119.914 -0.394 0.000 2.407 236 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 236 V C -0.506 175.314 176.094 -0.457 0.000 1.018 236 V CA -0.721 61.227 62.300 -0.588 0.000 0.842 236 V CB 1.414 32.785 31.823 -0.754 0.000 0.996 236 V HN 0.522 nan 8.190 nan 0.000 0.426 237 V N 4.300 123.997 119.914 -0.361 0.000 2.313 237 V HA 0.447 4.567 4.120 -0.000 0.000 0.278 237 V C -0.001 175.977 176.094 -0.193 0.000 1.017 237 V CA -0.385 61.765 62.300 -0.249 0.000 0.823 237 V CB 1.390 33.222 31.823 0.017 0.000 1.010 237 V HN 0.986 nan 8.190 nan 0.000 0.443 238 E N 3.917 123.922 120.200 -0.325 0.000 2.183 238 E HA 0.526 4.876 4.350 -0.000 0.000 0.271 238 E C -1.840 174.576 176.600 -0.306 0.000 0.919 238 E CA -0.689 55.570 56.400 -0.235 0.000 0.781 238 E CB 1.521 31.046 29.700 -0.291 0.000 1.140 238 E HN 0.618 nan 8.360 nan 0.000 0.402 239 Y N 3.193 123.480 120.300 -0.020 0.000 2.345 239 Y HA 0.273 4.823 4.550 -0.000 0.000 0.331 239 Y C -0.105 175.812 175.900 0.028 0.000 0.959 239 Y CA -1.030 57.083 58.100 0.020 0.000 1.204 239 Y CB 1.306 39.818 38.460 0.086 0.000 1.135 239 Y HN 0.212 nan 8.280 nan 0.000 0.477 240 K N 4.616 125.082 120.400 0.108 0.000 2.339 240 K HA 0.245 4.565 4.320 -0.000 0.000 0.286 240 K C 0.710 177.367 176.600 0.096 0.000 1.050 240 K CA 0.044 56.389 56.287 0.097 0.000 0.956 240 K CB 1.634 34.157 32.500 0.039 0.000 0.990 240 K HN 0.755 nan 8.250 nan 0.000 0.475 241 I N 1.274 121.889 120.570 0.075 0.000 2.087 241 I HA -0.210 3.960 4.170 -0.000 0.000 0.231 241 I C 0.797 176.922 176.117 0.014 0.000 1.058 241 I CA 1.335 62.657 61.300 0.037 0.000 1.328 241 I CB 0.062 38.062 38.000 0.000 0.000 1.079 241 I HN 0.663 nan 8.210 nan 0.000 0.397 242 A N -0.092 122.723 122.820 -0.009 0.000 3.134 242 A HA 0.199 4.519 4.320 -0.000 0.000 0.237 242 A C -0.048 177.521 177.584 -0.026 0.000 1.233 242 A CA -0.369 51.659 52.037 -0.015 0.000 1.112 242 A CB -0.327 18.657 19.000 -0.026 0.000 1.365 242 A HN 0.476 nan 8.150 nan 0.000 0.796 243 D N -1.002 119.390 120.400 -0.013 0.000 3.006 243 D HA -0.296 4.344 4.640 -0.000 0.000 0.208 243 D C 1.010 177.292 176.300 -0.031 0.000 1.116 243 D CA 2.012 56.004 54.000 -0.013 0.000 0.998 243 D CB -1.026 39.767 40.800 -0.011 0.000 1.124 243 D HN 0.757 nan 8.370 nan 0.000 0.413 244 M N -0.046 119.519 119.600 -0.058 0.000 2.248 244 M HA 0.154 4.634 4.480 -0.000 0.000 0.265 244 M C 1.162 177.404 176.300 -0.096 0.000 1.079 244 M CA 2.414 57.651 55.300 -0.105 0.000 1.150 244 M CB 0.405 32.905 32.600 -0.167 0.000 1.366 244 M HN 0.217 nan 8.290 nan 0.000 0.433 245 G N -1.391 107.363 108.800 -0.077 0.000 2.498 245 G HA2 0.255 4.215 3.960 -0.000 0.000 0.181 245 G HA3 0.255 4.215 3.960 -0.000 0.000 0.181 245 G C -1.527 173.344 174.900 -0.047 0.000 1.169 245 G CA -0.214 44.810 45.100 -0.126 0.000 0.992 245 G HN 0.612 nan 8.290 nan 0.000 0.490 246 H N -1.780 117.273 119.070 -0.028 0.000 2.902 246 H HA 0.736 5.292 4.556 -0.000 0.000 0.297 246 H C -2.282 173.015 175.328 -0.053 0.000 1.406 246 H CA -0.852 55.181 56.048 -0.025 0.000 1.134 246 H CB 1.778 31.519 29.762 -0.034 0.000 1.833 246 H HN 1.053 nan 8.280 nan 0.000 0.527 247 L N 1.436 122.771 121.223 0.187 0.000 2.441 247 L HA 0.439 4.779 4.340 -0.000 0.000 0.270 247 L C -1.200 175.641 176.870 -0.047 0.000 0.973 247 L CA -0.286 54.550 54.840 -0.007 0.000 0.842 247 L CB 1.643 43.650 42.059 -0.087 0.000 1.239 247 L HN 0.618 nan 8.230 nan 0.000 0.406 248 K N 4.690 124.991 120.400 -0.165 0.000 2.221 248 K HA 0.549 4.869 4.320 -0.000 0.000 0.258 248 K C -1.713 174.601 176.600 -0.477 0.000 0.944 248 K CA -0.577 55.544 56.287 -0.276 0.000 0.823 248 K CB 1.979 34.337 32.500 -0.236 0.000 1.113 248 K HN 0.427 nan 8.250 nan 0.000 0.431 249 Y N 1.570 121.584 120.300 -0.475 0.000 2.328 249 Y HA 0.297 4.847 4.550 -0.000 0.000 0.336 249 Y C -0.773 174.708 175.900 -0.699 0.000 0.960 249 Y CA -0.822 56.852 58.100 -0.709 0.000 1.134 249 Y CB 1.118 38.711 38.460 -1.444 0.000 1.166 249 Y HN 0.425 nan 8.280 nan 0.000 0.464 250 Y N 3.606 123.809 120.300 -0.161 0.000 2.342 250 Y HA 0.562 5.112 4.550 -0.000 0.000 0.334 250 Y C -0.683 175.286 175.900 0.115 0.000 1.067 250 Y CA -1.016 57.069 58.100 -0.026 0.000 1.128 250 Y CB 1.521 39.981 38.460 0.000 0.000 1.200 250 Y HN 0.439 nan 8.280 nan 0.000 0.464 251 L N 3.151 124.545 121.223 0.284 0.000 2.376 251 L HA 0.796 5.136 4.340 -0.000 0.000 0.275 251 L C -0.386 176.644 176.870 0.266 0.000 0.987 251 L CA -0.918 54.105 54.840 0.306 0.000 0.828 251 L CB 1.148 43.405 42.059 0.330 0.000 1.249 251 L HN 0.713 nan 8.230 nan 0.000 0.409 252 A N 7.438 130.392 122.820 0.222 0.000 2.546 252 A HA 0.511 4.831 4.320 -0.000 0.000 0.243 252 A C -2.277 175.500 177.584 0.322 0.000 1.063 252 A CA -0.609 51.560 52.037 0.220 0.000 0.757 252 A CB -0.868 18.202 19.000 0.118 0.000 0.991 252 A HN 0.599 nan 8.150 nan 0.000 0.503 253 P HA 0.222 nan 4.420 nan 0.000 0.274 253 P C -0.620 176.696 177.300 0.026 0.000 1.246 253 P CA -0.430 62.773 63.100 0.173 0.000 0.795 253 P CB 0.616 32.346 31.700 0.050 0.000 1.006 254 K N 1.288 121.630 120.400 -0.096 0.000 2.322 254 K HA 0.267 4.587 4.320 -0.000 0.000 0.283 254 K C 0.156 176.723 176.600 -0.056 0.000 1.042 254 K CA -0.380 55.875 56.287 -0.053 0.000 0.958 254 K CB -0.286 32.177 32.500 -0.061 0.000 0.984 254 K HN 0.376 nan 8.250 nan 0.000 0.473 255 I N 4.640 125.197 120.570 -0.021 0.000 2.752 255 I HA -0.098 4.072 4.170 -0.000 0.000 0.286 255 I C 0.634 176.736 176.117 -0.026 0.000 1.180 255 I CA 0.955 62.245 61.300 -0.016 0.000 1.404 255 I CB 0.029 38.028 38.000 -0.002 0.000 1.389 255 I HN 0.567 nan 8.210 nan 0.000 0.549 256 E N 0.000 120.181 120.200 -0.032 0.000 2.725 256 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 256 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 256 E CB 0.000 29.669 29.700 -0.051 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440