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_C 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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 F N 4.733 124.603 119.950 -0.134 0.000 2.436 2 F HA 0.764 5.291 4.527 -0.000 0.000 0.340 2 F C -0.961 174.709 175.800 -0.217 0.000 1.113 2 F CA -0.274 57.602 58.000 -0.207 0.000 1.022 2 F CB 1.122 40.009 39.000 -0.189 0.000 1.128 2 F HN 0.681 nan 8.300 nan 0.000 0.466 3 E N 4.773 124.382 120.200 -0.985 0.000 2.313 3 E HA 0.647 4.997 4.350 -0.000 0.000 0.280 3 E C -2.090 173.958 176.600 -0.920 0.000 0.898 3 E CA -0.699 55.148 56.400 -0.922 0.000 0.803 3 E CB 1.376 30.815 29.700 -0.435 0.000 1.286 3 E HN 0.887 nan 8.360 nan 0.000 0.401 4 A N 4.870 127.138 122.820 -0.921 0.000 2.335 4 A HA 0.589 4.909 4.320 -0.000 0.000 0.304 4 A C -0.840 176.674 177.584 -0.116 0.000 1.118 4 A CA -0.716 51.035 52.037 -0.477 0.000 0.757 4 A CB 1.103 19.777 19.000 -0.543 0.000 1.188 4 A HN 0.623 nan 8.150 nan 0.000 0.460 5 R N 2.526 123.071 120.500 0.075 0.000 2.294 5 R HA 0.616 4.956 4.340 -0.000 0.000 0.319 5 R C -1.705 174.787 176.300 0.320 0.000 0.984 5 R CA -0.586 55.605 56.100 0.153 0.000 0.861 5 R CB 0.918 31.265 30.300 0.079 0.000 1.104 5 R HN 0.558 nan 8.270 nan 0.000 0.451 6 L N 6.378 127.768 121.223 0.277 0.000 2.342 6 L HA 0.262 4.602 4.340 -0.000 0.000 0.276 6 L C 0.229 177.161 176.870 0.104 0.000 0.997 6 L CA -0.234 54.726 54.840 0.200 0.000 0.838 6 L CB 2.035 44.212 42.059 0.197 0.000 1.224 6 L HN 0.638 nan 8.230 nan 0.000 0.416 7 V N 2.650 122.602 119.914 0.064 0.000 2.427 7 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 7 V C 1.116 177.224 176.094 0.023 0.000 1.051 7 V CA 1.142 63.467 62.300 0.043 0.000 1.048 7 V CB -0.685 31.158 31.823 0.032 0.000 0.666 7 V HN 0.719 nan 8.190 nan 0.000 0.456 8 Q N 0.748 120.550 119.800 0.004 0.000 2.566 8 Q HA 0.262 4.602 4.340 -0.000 0.000 0.221 8 Q C 1.413 177.410 176.000 -0.004 0.000 1.195 8 Q CA 0.455 56.252 55.803 -0.009 0.000 0.967 8 Q CB 0.990 29.712 28.738 -0.025 0.000 1.337 8 Q HN 0.517 nan 8.270 nan 0.000 0.553 9 G N 1.554 110.354 108.800 0.000 0.000 2.442 9 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 9 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 9 G C 1.539 176.420 174.900 -0.032 0.000 1.141 9 G CA 1.172 46.267 45.100 -0.010 0.000 0.763 9 G HN 0.626 nan 8.290 nan 0.000 0.554 10 S N 1.059 116.736 115.700 -0.037 0.000 2.372 10 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 10 S C 2.288 176.878 174.600 -0.017 0.000 1.044 10 S CA 1.461 59.640 58.200 -0.035 0.000 1.050 10 S CB -0.563 62.621 63.200 -0.027 0.000 0.901 10 S HN 0.377 nan 8.310 nan 0.000 0.447 11 I N 0.834 121.398 120.570 -0.011 0.000 2.113 11 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 11 I C 2.613 178.746 176.117 0.027 0.000 1.064 11 I CA 1.582 62.881 61.300 -0.003 0.000 1.320 11 I CB -0.454 37.528 38.000 -0.030 0.000 1.028 11 I HN 0.297 nan 8.210 nan 0.000 0.406 12 L N 0.687 121.937 121.223 0.045 0.000 2.093 12 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 12 L C 2.375 179.286 176.870 0.068 0.000 1.085 12 L CA 1.805 56.702 54.840 0.094 0.000 0.755 12 L CB -0.622 41.509 42.059 0.120 0.000 0.904 12 L HN 0.099 nan 8.230 nan 0.000 0.435 13 K N -0.573 119.834 120.400 0.012 0.000 2.002 13 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 13 K C 2.057 178.665 176.600 0.013 0.000 1.048 13 K CA 1.748 58.027 56.287 -0.013 0.000 0.930 13 K CB -0.227 32.237 32.500 -0.060 0.000 0.714 13 K HN 0.259 nan 8.250 nan 0.000 0.438 14 K N 0.671 121.078 120.400 0.011 0.000 2.063 14 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 14 K C 2.145 178.766 176.600 0.034 0.000 1.048 14 K CA 1.293 57.589 56.287 0.015 0.000 0.928 14 K CB -0.238 32.265 32.500 0.006 0.000 0.713 14 K HN -0.050 nan 8.250 nan 0.000 0.442 15 V N 1.465 121.412 119.914 0.057 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 0.109 0.000 1.051 15 V CA 1.397 63.745 62.300 0.079 0.000 1.036 15 V CB -0.306 31.587 31.823 0.117 0.000 0.654 15 V HN 0.232 nan 8.190 nan 0.000 0.451 16 L N -0.289 121.014 121.223 0.133 0.000 2.156 16 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 16 L C 2.406 179.335 176.870 0.098 0.000 1.095 16 L CA 1.716 56.643 54.840 0.146 0.000 0.770 16 L CB -0.806 41.338 42.059 0.141 0.000 0.914 16 L HN 0.294 nan 8.230 nan 0.000 0.439 17 E N -0.663 119.577 120.200 0.067 0.000 2.208 17 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 17 E C 2.130 178.771 176.600 0.069 0.000 0.988 17 E CA 1.007 57.439 56.400 0.053 0.000 0.828 17 E CB -0.094 29.624 29.700 0.030 0.000 0.763 17 E HN 0.508 nan 8.360 nan 0.000 0.478 18 A N 0.336 123.203 122.820 0.078 0.000 2.016 18 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 18 A C 2.184 179.879 177.584 0.185 0.000 1.162 18 A CA 0.642 52.749 52.037 0.116 0.000 0.662 18 A CB -0.171 18.887 19.000 0.095 0.000 0.812 18 A HN 0.137 nan 8.150 nan 0.000 0.450 19 L N -0.644 120.656 121.223 0.129 0.000 2.262 19 L HA -0.036 4.304 4.340 -0.000 0.000 0.197 19 L C 2.474 179.393 176.870 0.082 0.000 1.073 19 L CA 1.128 56.034 54.840 0.110 0.000 0.800 19 L CB -0.378 41.725 42.059 0.074 0.000 0.987 19 L HN 0.485 nan 8.230 nan 0.000 0.470 20 K N -0.057 120.389 120.400 0.077 0.000 2.189 20 K HA -0.251 4.069 4.320 -0.000 0.000 0.207 20 K C 1.134 177.736 176.600 0.003 0.000 1.046 20 K CA 2.157 58.474 56.287 0.050 0.000 0.928 20 K CB -0.429 32.104 32.500 0.055 0.000 0.720 20 K HN 0.287 nan 8.250 nan 0.000 0.458 21 D N 0.102 120.500 120.400 -0.002 0.000 2.323 21 D HA -0.036 4.604 4.640 -0.000 0.000 0.209 21 D C 1.689 177.748 176.300 -0.401 0.000 0.973 21 D CA 0.615 54.561 54.000 -0.090 0.000 0.874 21 D CB 0.226 41.077 40.800 0.084 0.000 0.930 21 D HN 0.198 nan 8.370 nan 0.000 0.521 22 L N 0.540 121.612 121.223 -0.252 0.000 2.269 22 L HA 0.238 4.578 4.340 -0.000 0.000 0.200 22 L C 0.578 177.374 176.870 -0.124 0.000 1.069 22 L CA 0.715 55.395 54.840 -0.266 0.000 0.804 22 L CB 0.267 42.361 42.059 0.059 0.000 0.987 22 L HN -0.114 nan 8.230 nan 0.000 0.468 23 I N -3.718 116.825 120.570 -0.045 0.000 2.608 23 I HA 0.454 4.624 4.170 -0.000 0.000 0.295 23 I C 0.018 176.133 176.117 -0.002 0.000 1.049 23 I CA -0.670 60.618 61.300 -0.020 0.000 1.063 23 I CB 1.707 39.702 38.000 -0.007 0.000 1.248 23 I HN -0.102 nan 8.210 nan 0.000 0.424 24 N N 2.492 121.195 118.700 0.005 0.000 2.432 24 N HA 0.121 4.861 4.740 -0.000 0.000 0.174 24 N C -0.439 175.100 175.510 0.048 0.000 1.037 24 N CA 0.457 53.521 53.050 0.024 0.000 0.892 24 N CB 0.402 38.898 38.487 0.015 0.000 1.049 24 N HN 0.684 nan 8.380 nan 0.000 0.442 25 E N -0.200 120.027 120.200 0.045 0.000 2.263 25 E HA 0.720 5.070 4.350 -0.000 0.000 0.268 25 E C -1.356 175.276 176.600 0.055 0.000 0.884 25 E CA -0.534 55.905 56.400 0.065 0.000 0.766 25 E CB 2.569 32.299 29.700 0.050 0.000 1.196 25 E HN 0.200 nan 8.360 nan 0.000 0.416 26 A N 1.523 124.400 122.820 0.095 0.000 2.549 26 A HA 0.568 4.888 4.320 -0.000 0.000 0.297 26 A C -1.115 176.528 177.584 0.097 0.000 1.061 26 A CA -0.765 51.290 52.037 0.031 0.000 0.690 26 A CB 1.309 20.265 19.000 -0.074 0.000 1.287 26 A HN 0.751 nan 8.150 nan 0.000 0.402 27 C N 2.157 121.465 119.300 0.014 0.000 2.325 27 C HA 0.690 5.150 4.460 -0.000 0.000 0.347 27 C C -0.911 174.079 174.990 0.001 0.000 1.263 27 C CA -0.535 58.526 59.018 0.071 0.000 1.806 27 C CB -1.298 26.457 27.740 0.026 0.000 2.405 27 C HN 0.600 nan 8.230 nan 0.000 0.537 28 W N 5.509 126.791 121.300 -0.030 0.000 2.311 28 W HA 0.332 4.992 4.660 -0.000 0.000 0.317 28 W C 0.073 176.547 176.519 -0.075 0.000 1.065 28 W CA -0.384 56.936 57.345 -0.042 0.000 1.364 28 W CB 0.393 29.835 29.460 -0.030 0.000 1.233 28 W HN 0.600 nan 8.180 nan 0.000 0.409 29 D N 4.652 125.080 120.400 0.047 0.000 2.339 29 D HA 0.167 4.807 4.640 -0.000 0.000 0.241 29 D C 0.084 176.367 176.300 -0.028 0.000 1.183 29 D CA -0.040 53.957 54.000 -0.006 0.000 0.859 29 D CB 1.335 42.116 40.800 -0.032 0.000 1.067 29 D HN 0.052 nan 8.370 nan 0.000 0.484 30 I N 1.877 122.387 120.570 -0.100 0.000 2.359 30 I HA 0.253 4.423 4.170 -0.000 0.000 0.294 30 I C 0.789 176.842 176.117 -0.106 0.000 0.987 30 I CA -0.608 60.571 61.300 -0.202 0.000 1.225 30 I CB 1.014 38.647 38.000 -0.612 0.000 1.366 30 I HN 0.247 nan 8.210 nan 0.000 0.466 31 S N 2.545 118.244 115.700 -0.001 0.000 2.638 31 S HA 0.391 4.861 4.470 -0.000 0.000 0.274 31 S C 0.615 175.321 174.600 0.176 0.000 1.157 31 S CA -0.578 57.651 58.200 0.049 0.000 0.826 31 S CB 1.529 64.743 63.200 0.023 0.000 1.139 31 S HN 0.441 nan 8.310 nan 0.000 0.474 32 S N 1.447 117.241 115.700 0.158 0.000 2.423 32 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 32 S C 1.998 176.692 174.600 0.158 0.000 1.028 32 S CA 1.818 60.149 58.200 0.220 0.000 1.000 32 S CB -0.771 62.501 63.200 0.119 0.000 0.797 32 S HN 0.983 nan 8.310 nan 0.000 0.487 33 S N 0.462 116.196 115.700 0.056 0.000 2.414 33 S HA 0.444 4.914 4.470 -0.000 0.000 0.227 33 S C 1.108 175.623 174.600 -0.143 0.000 1.022 33 S CA 0.455 58.636 58.200 -0.030 0.000 0.958 33 S CB -0.144 63.050 63.200 -0.011 0.000 0.797 33 S HN 0.802 nan 8.310 nan 0.000 0.493 34 G N -0.079 108.642 108.800 -0.131 0.000 2.339 34 G HA2 0.282 4.242 3.960 -0.000 0.000 0.275 34 G HA3 0.282 4.242 3.960 -0.000 0.000 0.275 34 G C -1.543 173.376 174.900 0.032 0.000 1.323 34 G CA -0.458 44.524 45.100 -0.197 0.000 0.927 34 G HN 0.505 nan 8.290 nan 0.000 0.486 35 V N 2.039 122.017 119.914 0.107 0.000 2.465 35 V HA 0.564 4.684 4.120 -0.000 0.000 0.279 35 V C -0.346 175.770 176.094 0.036 0.000 1.045 35 V CA -0.762 61.622 62.300 0.140 0.000 0.938 35 V CB 1.317 33.343 31.823 0.338 0.000 0.986 35 V HN 0.601 nan 8.190 nan 0.000 0.467 36 N N 4.393 123.080 118.700 -0.023 0.000 2.249 36 N HA 0.664 5.404 4.740 -0.000 0.000 0.296 36 N C -1.363 174.030 175.510 -0.194 0.000 1.051 36 N CA -0.460 52.529 53.050 -0.103 0.000 0.815 36 N CB 3.072 41.516 38.487 -0.072 0.000 1.487 36 N HN 0.588 nan 8.380 nan 0.000 0.475 37 L N 1.187 122.241 121.223 -0.280 0.000 2.470 37 L HA 0.412 4.752 4.340 -0.000 0.000 0.268 37 L C -1.345 175.368 176.870 -0.261 0.000 0.964 37 L CA -0.363 54.243 54.840 -0.389 0.000 0.839 37 L CB 2.120 43.737 42.059 -0.738 0.000 1.276 37 L HN 0.523 nan 8.230 nan 0.000 0.403 38 Q N 3.526 123.205 119.800 -0.201 0.000 2.350 38 Q HA 0.533 4.873 4.340 -0.000 0.000 0.255 38 Q C -1.857 174.070 176.000 -0.123 0.000 0.951 38 Q CA -0.233 55.486 55.803 -0.141 0.000 0.751 38 Q CB 1.984 30.659 28.738 -0.104 0.000 1.296 38 Q HN 0.610 nan 8.270 nan 0.000 0.453 39 S N 4.119 119.751 115.700 -0.114 0.000 2.540 39 S HA 0.726 5.196 4.470 -0.000 0.000 0.275 39 S C -0.758 173.803 174.600 -0.065 0.000 1.123 39 S CA -0.800 57.347 58.200 -0.089 0.000 0.907 39 S CB 1.233 64.377 63.200 -0.093 0.000 1.081 39 S HN 0.730 nan 8.310 nan 0.000 0.476 40 M N 3.101 122.657 119.600 -0.072 0.000 2.528 40 M HA 0.594 5.074 4.480 -0.000 0.000 0.318 40 M C -0.221 176.029 176.300 -0.083 0.000 1.195 40 M CA -0.672 54.589 55.300 -0.066 0.000 1.000 40 M CB 1.013 33.556 32.600 -0.096 0.000 1.615 40 M HN 0.684 nan 8.290 nan 0.000 0.469 41 D N 1.591 121.976 120.400 -0.025 0.000 2.377 41 D HA 0.099 4.739 4.640 -0.000 0.000 0.245 41 D C 0.663 176.910 176.300 -0.088 0.000 1.196 41 D CA 0.056 54.055 54.000 -0.001 0.000 0.962 41 D CB 0.894 41.779 40.800 0.143 0.000 1.127 41 D HN 0.857 nan 8.370 nan 0.000 0.471 42 S N 0.538 116.228 115.700 -0.015 0.000 2.402 42 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 42 S C 1.726 176.427 174.600 0.168 0.000 1.030 42 S CA 1.051 59.270 58.200 0.032 0.000 1.003 42 S CB -0.413 62.820 63.200 0.055 0.000 0.813 42 S HN 0.473 nan 8.310 nan 0.000 0.477 43 S N 0.259 116.079 115.700 0.200 0.000 2.593 43 S HA 0.132 4.602 4.470 -0.000 0.000 0.217 43 S C -0.049 174.729 174.600 0.296 0.000 0.966 43 S CA -0.337 58.025 58.200 0.269 0.000 0.914 43 S CB -0.453 62.928 63.200 0.302 0.000 0.776 43 S HN 0.631 nan 8.310 nan 0.000 0.523 44 H N -0.798 118.312 119.070 0.067 0.000 2.713 44 H HA -0.126 4.430 4.556 -0.000 0.000 0.311 44 H C 0.471 175.811 175.328 0.019 0.000 1.175 44 H CA 0.532 56.605 56.048 0.041 0.000 1.143 44 H CB -1.654 28.128 29.762 0.033 0.000 1.434 44 H HN 0.261 nan 8.280 nan 0.000 0.418 45 V N -0.501 119.450 119.914 0.061 0.000 3.480 45 V HA 0.037 4.157 4.120 -0.000 0.000 0.263 45 V C 0.764 176.846 176.094 -0.020 0.000 1.442 45 V CA 1.124 63.401 62.300 -0.040 0.000 1.053 45 V CB 1.202 32.901 31.823 -0.206 0.000 0.846 45 V HN 0.524 nan 8.190 nan 0.000 0.440 46 S N -0.125 115.612 115.700 0.062 0.000 2.599 46 S HA 0.808 5.278 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 57.770 58.200 0.223 0.000 0.931 46 S CB 2.690 66.182 63.200 0.487 0.000 1.093 46 S HN 0.152 nan 8.310 nan 0.000 0.488 47 L N 1.964 123.304 121.223 0.196 0.000 2.408 47 L HA 0.765 5.105 4.340 -0.000 0.000 0.268 47 L C -1.491 175.447 176.870 0.113 0.000 0.986 47 L CA -0.829 54.079 54.840 0.113 0.000 0.820 47 L CB 2.017 44.096 42.059 0.034 0.000 1.303 47 L HN 0.765 nan 8.230 nan 0.000 0.411 48 V N 2.298 122.215 119.914 0.004 0.000 2.483 48 V HA 0.592 4.712 4.120 -0.000 0.000 0.295 48 V C -0.549 175.471 176.094 -0.124 0.000 1.035 48 V CA -0.631 61.584 62.300 -0.143 0.000 0.896 48 V CB 1.367 33.063 31.823 -0.212 0.000 0.986 48 V HN 0.720 nan 8.190 nan 0.000 0.447 49 Q N 3.464 123.178 119.800 -0.142 0.000 2.294 49 Q HA 0.503 4.843 4.340 -0.000 0.000 0.264 49 Q C -1.969 173.958 176.000 -0.121 0.000 0.992 49 Q CA -0.580 55.179 55.803 -0.074 0.000 0.747 49 Q CB 2.145 30.939 28.738 0.093 0.000 1.262 49 Q HN 0.827 nan 8.270 nan 0.000 0.452 50 L N 3.029 124.133 121.223 -0.197 0.000 2.317 50 L HA 0.685 5.025 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 0.212 54.913 54.840 -0.231 0.000 0.810 50 L CB 2.150 44.025 42.059 -0.307 0.000 1.240 50 L HN 0.471 nan 8.230 nan 0.000 0.427 51 T N 6.461 120.813 114.554 -0.337 0.000 2.949 51 T HA 0.523 4.873 4.350 -0.000 0.000 0.300 51 T C -0.690 173.860 174.700 -0.250 0.000 0.988 51 T CA -0.223 61.672 62.100 -0.340 0.000 0.993 51 T CB 0.746 69.291 68.868 -0.539 0.000 0.984 51 T HN 0.454 nan 8.240 nan 0.000 0.442 52 L N 3.792 124.975 121.223 -0.067 0.000 2.353 52 L HA 0.491 4.831 4.340 -0.000 0.000 0.270 52 L C 0.479 177.414 176.870 0.108 0.000 1.003 52 L CA -0.828 54.031 54.840 0.032 0.000 0.862 52 L CB 1.141 43.330 42.059 0.216 0.000 1.221 52 L HN 0.370 nan 8.230 nan 0.000 0.430 53 R N 0.833 121.333 120.500 -0.000 0.000 2.537 53 R HA 0.024 4.364 4.340 -0.000 0.000 0.280 53 R C 1.513 177.845 176.300 0.053 0.000 1.058 53 R CA 0.231 56.324 56.100 -0.011 0.000 1.057 53 R CB 0.965 31.242 30.300 -0.037 0.000 0.973 53 R HN 0.760 nan 8.270 nan 0.000 0.438 54 S N 1.998 117.607 115.700 -0.152 0.000 2.402 54 S HA -0.229 4.241 4.470 -0.000 0.000 0.233 54 S C 1.204 175.829 174.600 0.043 0.000 1.030 54 S CA 1.445 59.411 58.200 -0.390 0.000 1.003 54 S CB -0.141 62.566 63.200 -0.822 0.000 0.813 54 S HN 0.624 nan 8.310 nan 0.000 0.477 55 E N 1.664 121.874 120.200 0.017 0.000 2.333 55 E HA 0.092 4.442 4.350 -0.000 0.000 0.198 55 E C 2.026 178.650 176.600 0.039 0.000 1.007 55 E CA 0.861 57.285 56.400 0.039 0.000 0.845 55 E CB -0.867 28.839 29.700 0.010 0.000 0.766 55 E HN 0.715 nan 8.360 nan 0.000 0.507 56 G N -0.627 108.176 108.800 0.005 0.000 2.712 56 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.212 56 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.212 56 G C -0.012 174.765 174.900 -0.205 0.000 1.142 56 G CA -0.173 44.843 45.100 -0.140 0.000 0.789 56 G HN 0.047 nan 8.290 nan 0.000 0.535 57 F N -0.055 119.915 119.950 0.033 0.000 2.397 57 F HA 0.352 4.879 4.527 -0.000 0.000 0.331 57 F C 1.211 177.059 175.800 0.080 0.000 1.090 57 F CA -1.191 56.861 58.000 0.087 0.000 1.065 57 F CB 1.703 40.814 39.000 0.186 0.000 1.184 57 F HN 0.015 nan 8.300 nan 0.000 0.499 58 D N 0.374 120.919 120.400 0.240 0.000 2.117 58 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 58 D C 0.158 176.555 176.300 0.160 0.000 0.987 58 D CA 1.470 55.562 54.000 0.152 0.000 0.829 58 D CB 0.206 41.070 40.800 0.108 0.000 0.961 58 D HN 0.427 nan 8.370 nan 0.000 0.460 59 T N -0.795 113.872 114.554 0.189 0.000 2.848 59 T HA 0.400 4.750 4.350 -0.000 0.000 0.285 59 T C -1.640 173.161 174.700 0.168 0.000 0.995 59 T CA -0.473 61.705 62.100 0.131 0.000 0.970 59 T CB 1.501 70.397 68.868 0.047 0.000 0.976 59 T HN 0.060 nan 8.240 nan 0.000 0.441 60 Y N 2.656 122.955 120.300 -0.002 0.000 2.362 60 Y HA 0.592 5.142 4.550 -0.000 0.000 0.326 60 Y C -0.640 175.247 175.900 -0.022 0.000 1.083 60 Y CA -0.872 57.197 58.100 -0.053 0.000 1.073 60 Y CB 1.199 39.647 38.460 -0.021 0.000 1.211 60 Y HN 0.603 nan 8.280 nan 0.000 0.433 61 R N 5.115 125.348 120.500 -0.444 0.000 2.574 61 R HA 0.758 5.098 4.340 -0.000 0.000 0.288 61 R C -2.175 173.956 176.300 -0.282 0.000 1.004 61 R CA -0.540 55.413 56.100 -0.245 0.000 0.895 61 R CB 1.520 31.721 30.300 -0.164 0.000 1.191 61 R HN 0.771 nan 8.270 nan 0.000 0.444 62 C N 5.592 124.834 119.300 -0.096 0.000 3.078 62 C HA 0.333 4.793 4.460 -0.000 0.000 0.320 62 C C 0.345 175.347 174.990 0.020 0.000 1.039 62 C CA -0.641 58.376 59.018 -0.002 0.000 1.386 62 C CB 0.371 28.119 27.740 0.014 0.000 1.836 62 C HN 0.998 nan 8.230 nan 0.000 0.514 63 D N 2.249 122.657 120.400 0.013 0.000 2.077 63 D HA 0.092 4.732 4.640 -0.000 0.000 0.196 63 D C 1.362 177.669 176.300 0.012 0.000 0.986 63 D CA 1.710 55.717 54.000 0.010 0.000 0.829 63 D CB 0.138 40.940 40.800 0.003 0.000 0.983 63 D HN 0.795 nan 8.370 nan 0.000 0.453 64 R N 0.614 121.119 120.500 0.009 0.000 2.637 64 R HA 0.401 4.741 4.340 -0.000 0.000 0.291 64 R C -0.201 176.092 176.300 -0.012 0.000 0.963 64 R CA -0.609 55.492 56.100 0.001 0.000 0.901 64 R CB -0.448 29.852 30.300 0.000 0.000 1.160 64 R HN 0.138 nan 8.270 nan 0.000 0.457 65 N N 1.497 120.187 118.700 -0.016 0.000 2.452 65 N HA 0.198 4.938 4.740 -0.000 0.000 0.266 65 N C -0.684 174.799 175.510 -0.045 0.000 1.209 65 N CA 0.141 53.171 53.050 -0.033 0.000 0.929 65 N CB 0.545 39.022 38.487 -0.018 0.000 1.063 65 N HN 0.447 nan 8.380 nan 0.000 0.472 66 L N 1.575 122.748 121.223 -0.083 0.000 2.334 66 L HA 0.651 4.991 4.340 -0.000 0.000 0.273 66 L C -0.048 176.790 176.870 -0.053 0.000 1.013 66 L CA -0.824 53.972 54.840 -0.073 0.000 0.816 66 L CB 1.754 43.745 42.059 -0.113 0.000 1.278 66 L HN 0.480 nan 8.230 nan 0.000 0.431 67 A N 4.062 126.872 122.820 -0.018 0.000 2.646 67 A HA 0.668 4.988 4.320 -0.000 0.000 0.312 67 A C -0.560 177.045 177.584 0.035 0.000 1.245 67 A CA -0.464 51.579 52.037 0.011 0.000 0.755 67 A CB 0.352 19.356 19.000 0.006 0.000 1.132 67 A HN 0.684 nan 8.150 nan 0.000 0.458 68 M N 2.232 121.874 119.600 0.071 0.000 2.080 68 M HA 0.372 4.852 4.480 -0.000 0.000 0.350 68 M C 0.792 177.175 176.300 0.138 0.000 1.173 68 M CA -0.181 55.166 55.300 0.079 0.000 1.052 68 M CB 1.568 34.194 32.600 0.044 0.000 1.577 68 M HN 0.657 nan 8.290 nan 0.000 0.455 69 G N 3.433 112.289 108.800 0.093 0.000 2.396 69 G HA2 0.446 4.406 3.960 -0.000 0.000 0.292 69 G HA3 0.446 4.406 3.960 -0.000 0.000 0.292 69 G C -0.495 174.468 174.900 0.105 0.000 1.106 69 G CA -0.304 44.858 45.100 0.103 0.000 1.055 69 G HN 0.543 nan 8.290 nan 0.000 0.424 70 V N 3.670 123.689 119.914 0.174 0.000 2.513 70 V HA 0.293 4.413 4.120 -0.000 0.000 0.299 70 V C -0.037 176.139 176.094 0.137 0.000 1.035 70 V CA -1.327 61.052 62.300 0.132 0.000 0.889 70 V CB 1.939 33.827 31.823 0.108 0.000 0.988 70 V HN 0.746 nan 8.190 nan 0.000 0.440 71 N N 4.171 122.919 118.700 0.081 0.000 2.437 71 N HA 0.241 4.981 4.740 -0.000 0.000 0.243 71 N C 0.862 176.424 175.510 0.086 0.000 1.041 71 N CA -0.172 52.922 53.050 0.074 0.000 0.940 71 N CB 1.221 39.735 38.487 0.046 0.000 1.133 71 N HN 0.678 nan 8.380 nan 0.000 0.506 72 L N 2.274 123.569 121.223 0.120 0.000 2.187 72 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 72 L C 1.844 178.765 176.870 0.085 0.000 1.100 72 L CA 1.057 55.980 54.840 0.139 0.000 0.765 72 L CB -0.464 41.689 42.059 0.156 0.000 0.904 72 L HN 0.499 nan 8.230 nan 0.000 0.437 73 T N -1.047 113.542 114.554 0.058 0.000 2.737 73 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 73 T C 2.162 176.879 174.700 0.029 0.000 1.038 73 T CA 1.589 63.712 62.100 0.039 0.000 1.144 73 T CB -0.057 68.829 68.868 0.030 0.000 0.866 73 T HN 0.290 nan 8.240 nan 0.000 0.434 74 S N 1.261 116.977 115.700 0.027 0.000 2.368 74 S HA 0.005 4.475 4.470 -0.000 0.000 0.225 74 S C 2.044 176.645 174.600 0.002 0.000 1.030 74 S CA 0.974 59.183 58.200 0.014 0.000 0.999 74 S CB -0.372 62.838 63.200 0.016 0.000 0.844 74 S HN 0.372 nan 8.310 nan 0.000 0.459 75 M N 0.927 120.530 119.600 0.006 0.000 2.229 75 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 75 M C 2.308 178.607 176.300 -0.000 0.000 1.063 75 M CA 1.074 56.365 55.300 -0.016 0.000 1.114 75 M CB -0.195 32.382 32.600 -0.037 0.000 1.387 75 M HN 0.319 nan 8.290 nan 0.000 0.420 76 S N 0.335 116.047 115.700 0.021 0.000 2.368 76 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 76 S C 1.735 176.328 174.600 -0.012 0.000 1.029 76 S CA 1.289 59.499 58.200 0.017 0.000 0.988 76 S CB -0.050 63.169 63.200 0.032 0.000 0.838 76 S HN 0.465 nan 8.310 nan 0.000 0.462 77 K N 0.548 120.939 120.400 -0.015 0.000 2.063 77 K HA -0.045 4.275 4.320 -0.000 0.000 0.208 77 K C 2.012 178.568 176.600 -0.074 0.000 1.048 77 K CA 1.610 57.879 56.287 -0.030 0.000 0.928 77 K CB -0.336 32.156 32.500 -0.013 0.000 0.713 77 K HN 0.415 nan 8.250 nan 0.000 0.442 78 I N 1.125 121.640 120.570 -0.091 0.000 2.179 78 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 78 I C 2.200 178.259 176.117 -0.097 0.000 1.088 78 I CA 1.237 62.421 61.300 -0.194 0.000 1.357 78 I CB -0.202 37.715 38.000 -0.139 0.000 1.051 78 I HN 0.158 nan 8.210 nan 0.000 0.409 79 L N 0.296 121.501 121.223 -0.029 0.000 2.201 79 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 79 L C 2.438 179.189 176.870 -0.197 0.000 1.105 79 L CA 0.827 55.618 54.840 -0.082 0.000 0.775 79 L CB -0.500 41.537 42.059 -0.037 0.000 0.913 79 L HN 0.179 nan 8.230 nan 0.000 0.440 80 K N -0.261 120.063 120.400 -0.127 0.000 2.280 80 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 80 K C 1.911 178.430 176.600 -0.135 0.000 1.047 80 K CA 1.022 57.242 56.287 -0.112 0.000 0.942 80 K CB -0.587 31.875 32.500 -0.062 0.000 0.739 80 K HN 0.411 nan 8.250 nan 0.000 0.457 81 C N 0.889 120.093 119.300 -0.159 0.000 2.522 81 C HA 0.207 4.667 4.460 -0.000 0.000 0.271 81 C C 1.307 176.196 174.990 -0.169 0.000 1.425 81 C CA -0.661 58.303 59.018 -0.089 0.000 1.751 81 C CB -1.124 26.544 27.740 -0.120 0.000 1.775 81 C HN 0.254 nan 8.230 nan 0.000 0.557 82 A N 0.898 123.379 122.820 -0.565 0.000 2.301 82 A HA 0.587 4.907 4.320 -0.000 0.000 0.298 82 A C 0.670 178.029 177.584 -0.376 0.000 1.185 82 A CA 0.149 51.671 52.037 -0.859 0.000 0.830 82 A CB 0.153 18.226 19.000 -1.545 0.000 1.112 82 A HN 0.460 nan 8.150 nan 0.000 0.508 83 G N 1.093 109.756 108.800 -0.228 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 0.558 175.384 174.900 -0.122 0.000 1.266 83 G CA -0.472 44.555 45.100 -0.121 0.000 0.844 83 G HN 0.803 nan 8.290 nan 0.000 0.571 84 N N 0.939 119.590 118.700 -0.082 0.000 2.430 84 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 84 N C 1.814 177.294 175.510 -0.049 0.000 1.032 84 N CA 1.381 54.392 53.050 -0.065 0.000 0.893 84 N CB 0.262 38.722 38.487 -0.045 0.000 0.957 84 N HN 0.799 nan 8.380 nan 0.000 0.442 85 E N 0.861 121.037 120.200 -0.040 0.000 2.473 85 E HA 0.043 4.393 4.350 -0.000 0.000 0.204 85 E C 0.120 176.710 176.600 -0.016 0.000 0.994 85 E CA -0.184 56.203 56.400 -0.022 0.000 0.945 85 E CB -0.017 29.676 29.700 -0.012 0.000 0.990 85 E HN 0.203 nan 8.360 nan 0.000 0.493 86 D N -0.272 120.109 120.400 -0.032 0.000 2.419 86 D HA 0.213 4.853 4.640 -0.000 0.000 0.236 86 D C -0.132 176.180 176.300 0.020 0.000 1.165 86 D CA 0.036 54.032 54.000 -0.007 0.000 0.882 86 D CB 0.846 41.618 40.800 -0.046 0.000 1.201 86 D HN 0.282 nan 8.370 nan 0.000 0.443 87 I N 2.158 122.766 120.570 0.064 0.000 2.304 87 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 87 I C 0.169 176.372 176.117 0.142 0.000 1.018 87 I CA -0.230 61.120 61.300 0.082 0.000 1.260 87 I CB 0.690 38.733 38.000 0.071 0.000 1.390 87 I HN 0.096 nan 8.210 nan 0.000 0.475 88 I N 5.881 126.546 120.570 0.158 0.000 2.353 88 I HA 0.335 4.505 4.170 -0.000 0.000 0.293 88 I C -0.145 176.078 176.117 0.177 0.000 0.992 88 I CA -0.255 61.192 61.300 0.245 0.000 1.268 88 I CB 1.264 39.423 38.000 0.265 0.000 1.387 88 I HN 0.498 nan 8.210 nan 0.000 0.478 89 T N 7.153 121.782 114.554 0.125 0.000 2.792 89 T HA 0.567 4.917 4.350 -0.000 0.000 0.280 89 T C -0.259 174.415 174.700 -0.043 0.000 0.990 89 T CA -0.550 61.560 62.100 0.018 0.000 0.960 89 T CB 1.194 70.045 68.868 -0.029 0.000 0.939 89 T HN 0.276 nan 8.240 nan 0.000 0.439 90 L N 3.450 124.600 121.223 -0.123 0.000 2.296 90 L HA 0.681 5.021 4.340 -0.000 0.000 0.286 90 L C 0.253 176.860 176.870 -0.438 0.000 1.023 90 L CA -0.785 53.949 54.840 -0.177 0.000 0.812 90 L CB 1.455 43.498 42.059 -0.026 0.000 1.223 90 L HN 0.437 nan 8.230 nan 0.000 0.421 91 R N 2.898 123.230 120.500 -0.279 0.000 2.515 91 R HA 0.820 5.160 4.340 -0.000 0.000 0.291 91 R C -1.646 174.599 176.300 -0.091 0.000 1.046 91 R CA -0.284 55.640 56.100 -0.293 0.000 0.914 91 R CB 1.990 32.158 30.300 -0.220 0.000 1.191 91 R HN 0.765 nan 8.270 nan 0.000 0.435 92 A N 3.361 126.193 122.820 0.020 0.000 2.539 92 A HA 0.651 4.971 4.320 -0.000 0.000 0.296 92 A C -1.425 176.203 177.584 0.074 0.000 1.073 92 A CA -0.841 51.257 52.037 0.101 0.000 0.700 92 A CB 1.857 20.988 19.000 0.219 0.000 1.296 92 A HN 0.642 nan 8.150 nan 0.000 0.405 93 E N 0.354 120.575 120.200 0.035 0.000 2.256 93 E HA 0.542 4.892 4.350 -0.000 0.000 0.267 93 E C -0.027 176.583 176.600 0.017 0.000 0.892 93 E CA -0.038 56.373 56.400 0.019 0.000 0.775 93 E CB 1.451 31.149 29.700 -0.002 0.000 1.207 93 E HN 0.832 nan 8.360 nan 0.000 0.420 98 T N -1.661 112.890 114.554 -0.006 0.000 2.865 98 T HA 0.659 5.009 4.350 -0.000 0.000 0.294 98 T C -1.536 173.156 174.700 -0.013 0.000 1.119 98 T CA -0.573 61.520 62.100 -0.011 0.000 1.007 98 T CB 2.147 71.006 68.868 -0.015 0.000 1.225 98 T HN 1.000 nan 8.240 nan 0.000 0.515 99 L N 1.645 122.853 121.223 -0.025 0.000 2.333 99 L HA 0.857 5.197 4.340 -0.000 0.000 0.280 99 L C -0.339 176.504 176.870 -0.044 0.000 1.004 99 L CA -0.767 54.054 54.840 -0.031 0.000 0.820 99 L CB 1.088 43.108 42.059 -0.065 0.000 1.247 99 L HN 1.102 nan 8.230 nan 0.000 0.416 100 A N 5.770 128.558 122.820 -0.052 0.000 2.276 100 A HA 0.759 5.079 4.320 -0.000 0.000 0.316 100 A C -1.236 176.285 177.584 -0.104 0.000 1.229 100 A CA -0.417 51.573 52.037 -0.079 0.000 0.851 100 A CB 0.386 19.334 19.000 -0.088 0.000 1.165 100 A HN 0.642 nan 8.150 nan 0.000 0.513 101 L N 3.016 124.156 121.223 -0.139 0.000 2.325 101 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 101 L C -0.530 176.106 176.870 -0.390 0.000 1.004 101 L CA -0.325 54.386 54.840 -0.214 0.000 0.823 101 L CB 1.903 43.834 42.059 -0.214 0.000 1.236 101 L HN 0.395 nan 8.230 nan 0.000 0.415 102 V N 3.646 123.394 119.914 -0.277 0.000 2.409 102 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 102 V C -0.722 175.346 176.094 -0.042 0.000 1.020 102 V CA -0.454 61.707 62.300 -0.231 0.000 0.848 102 V CB 1.310 33.064 31.823 -0.114 0.000 0.990 102 V HN 0.343 nan 8.190 nan 0.000 0.430 103 F N 2.595 122.595 119.950 0.083 0.000 2.334 103 F HA 0.488 5.015 4.527 -0.000 0.000 0.367 103 F C 0.725 176.553 175.800 0.047 0.000 1.115 103 F CA -1.423 56.620 58.000 0.072 0.000 1.116 103 F CB 0.763 39.826 39.000 0.105 0.000 1.230 103 F HN 0.474 nan 8.300 nan 0.000 0.484 104 E N 2.245 122.572 120.200 0.211 0.000 2.115 104 E HA 0.559 4.909 4.350 -0.000 0.000 0.282 104 E C -0.416 176.245 176.600 0.102 0.000 0.987 104 E CA -0.663 55.808 56.400 0.118 0.000 0.797 104 E CB 1.494 31.241 29.700 0.077 0.000 1.086 104 E HN 0.624 nan 8.360 nan 0.000 0.397 105 A N 5.332 128.203 122.820 0.085 0.000 2.362 105 A HA 0.277 4.597 4.320 -0.000 0.000 0.276 105 A C -1.469 176.139 177.584 0.040 0.000 1.153 105 A CA -1.177 50.896 52.037 0.059 0.000 0.813 105 A CB 0.257 19.292 19.000 0.058 0.000 1.081 105 A HN 0.462 nan 8.150 nan 0.000 0.507 106 P HA -0.040 nan 4.420 nan 0.000 0.215 106 P C 1.031 178.342 177.300 0.018 0.000 1.157 106 P CA 1.649 64.762 63.100 0.022 0.000 0.856 106 P CB -0.018 31.692 31.700 0.017 0.000 0.786 107 N N -0.795 117.914 118.700 0.015 0.000 2.421 107 N HA 0.357 5.097 4.740 -0.000 0.000 0.201 107 N C 0.860 176.378 175.510 0.014 0.000 1.198 107 N CA 0.984 54.041 53.050 0.012 0.000 0.838 107 N CB -0.494 37.998 38.487 0.009 0.000 1.011 107 N HN 0.593 nan 8.380 nan 0.000 0.463 108 Q N -2.616 117.195 119.800 0.018 0.000 2.633 108 Q HA 0.683 5.023 4.340 -0.000 0.000 0.289 108 Q C -0.252 175.760 176.000 0.020 0.000 0.940 108 Q CA 0.071 55.885 55.803 0.018 0.000 0.785 108 Q CB -0.398 28.353 28.738 0.021 0.000 1.467 108 Q HN 0.931 nan 8.270 nan 0.000 0.401 109 E N -0.311 119.899 120.200 0.016 0.000 2.304 109 E HA 0.519 4.869 4.350 -0.000 0.000 0.212 109 E C 0.403 177.013 176.600 0.016 0.000 1.185 109 E CA 0.414 56.822 56.400 0.014 0.000 1.326 109 E CB -0.656 29.049 29.700 0.009 0.000 1.283 109 E HN 1.278 nan 8.360 nan 0.000 0.440 110 K N -0.047 120.368 120.400 0.026 0.000 2.185 110 K HA 0.737 5.057 4.320 -0.000 0.000 0.269 110 K C -0.565 176.061 176.600 0.044 0.000 0.987 110 K CA -0.492 55.815 56.287 0.033 0.000 0.865 110 K CB 1.627 34.154 32.500 0.045 0.000 1.090 110 K HN 0.392 nan 8.250 nan 0.000 0.450 111 V N 2.321 122.253 119.914 0.031 0.000 2.443 111 V HA 0.411 4.531 4.120 -0.000 0.000 0.293 111 V C -0.324 175.776 176.094 0.009 0.000 1.021 111 V CA -0.875 61.442 62.300 0.029 0.000 0.848 111 V CB 1.684 33.507 31.823 0.001 0.000 0.998 111 V HN 0.906 nan 8.190 nan 0.000 0.424 112 S N 3.444 119.179 115.700 0.058 0.000 2.480 112 S HA 0.536 5.006 4.470 -0.000 0.000 0.286 112 S C -0.725 173.762 174.600 -0.188 0.000 1.180 112 S CA -0.408 57.792 58.200 -0.001 0.000 1.075 112 S CB 1.189 64.606 63.200 0.362 0.000 0.996 112 S HN 0.820 nan 8.310 nan 0.000 0.487 113 D N 2.051 122.207 120.400 -0.407 0.000 2.575 113 D HA 0.335 4.975 4.640 -0.000 0.000 0.250 113 D C -1.712 174.249 176.300 -0.565 0.000 1.279 113 D CA -0.325 53.444 54.000 -0.386 0.000 0.925 113 D CB 0.531 41.183 40.800 -0.246 0.000 1.261 113 D HN 0.380 nan 8.370 nan 0.000 0.567 114 Y N 1.237 121.355 120.300 -0.303 0.000 2.377 114 Y HA 0.450 5.000 4.550 -0.000 0.000 0.339 114 Y C 0.351 176.149 175.900 -0.171 0.000 1.011 114 Y CA -0.915 57.057 58.100 -0.213 0.000 1.093 114 Y CB 1.955 40.279 38.460 -0.227 0.000 1.201 114 Y HN 0.186 nan 8.280 nan 0.000 0.455 115 E N 3.561 123.769 120.200 0.014 0.000 2.141 115 E HA 0.317 4.667 4.350 -0.000 0.000 0.259 115 E C -1.116 175.491 176.600 0.012 0.000 0.883 115 E CA -0.477 55.915 56.400 -0.013 0.000 0.744 115 E CB 0.932 30.610 29.700 -0.037 0.000 1.150 115 E HN 0.586 nan 8.360 nan 0.000 0.420 116 M N 3.812 123.412 119.600 -0.000 0.000 2.157 116 M HA 0.328 4.808 4.480 -0.000 0.000 0.354 116 M C -0.795 175.499 176.300 -0.010 0.000 1.170 116 M CA -0.490 54.808 55.300 -0.003 0.000 1.060 116 M CB 0.476 33.061 32.600 -0.025 0.000 1.615 116 M HN 0.187 nan 8.290 nan 0.000 0.460 117 K N 4.865 125.265 120.400 -0.001 0.000 2.412 117 K HA 0.269 4.589 4.320 -0.000 0.000 0.281 117 K C -0.778 175.822 176.600 0.000 0.000 1.027 117 K CA 0.072 56.360 56.287 0.000 0.000 0.989 117 K CB 0.492 32.995 32.500 0.006 0.000 0.935 117 K HN 0.662 nan 8.250 nan 0.000 0.475 118 L N 3.479 124.703 121.223 0.001 0.000 2.416 118 L HA 0.558 4.898 4.340 -0.000 0.000 0.263 118 L C 0.240 177.120 176.870 0.016 0.000 1.065 118 L CA -0.996 53.849 54.840 0.008 0.000 0.798 118 L CB 0.842 42.905 42.059 0.007 0.000 1.267 118 L HN 0.648 nan 8.230 nan 0.000 0.467 119 M N -1.609 118.006 119.600 0.025 0.000 2.631 119 M HA 0.519 4.999 4.480 -0.000 0.000 0.288 119 M C -1.763 174.554 176.300 0.029 0.000 1.260 119 M CA -0.879 54.437 55.300 0.026 0.000 0.842 119 M CB 2.317 34.934 32.600 0.030 0.000 1.743 119 M HN 0.200 nan 8.290 nan 0.000 0.461 120 D N 2.689 123.104 120.400 0.024 0.000 2.313 120 D HA 0.460 5.100 4.640 -0.000 0.000 0.239 120 D C -1.100 175.215 176.300 0.026 0.000 1.142 120 D CA 0.035 54.049 54.000 0.023 0.000 0.847 120 D CB 1.457 42.267 40.800 0.018 0.000 1.082 120 D HN 0.533 nan 8.370 nan 0.000 0.480 121 L N 3.453 124.693 121.223 0.029 0.000 2.272 121 L HA 0.202 4.542 4.340 -0.000 0.000 0.284 121 L C -0.176 176.707 176.870 0.021 0.000 1.045 121 L CA -0.626 54.230 54.840 0.028 0.000 0.842 121 L CB 0.954 43.034 42.059 0.035 0.000 1.224 121 L HN 0.076 nan 8.230 nan 0.000 0.430 122 D N 3.947 124.359 120.400 0.020 0.000 2.524 122 D HA 0.293 4.933 4.640 -0.000 0.000 0.222 122 D C -0.067 176.245 176.300 0.020 0.000 1.142 122 D CA 0.112 54.122 54.000 0.017 0.000 0.973 122 D CB 1.027 41.838 40.800 0.018 0.000 1.025 122 D HN 0.049 nan 8.370 nan 0.000 0.519 123 V N -0.263 119.660 119.914 0.015 0.000 3.166 123 V HA 0.344 4.464 4.120 -0.000 0.000 0.317 123 V C 0.579 176.679 176.094 0.011 0.000 1.136 123 V CA -1.259 61.050 62.300 0.014 0.000 1.035 123 V CB 2.089 33.913 31.823 0.001 0.000 1.110 123 V HN 0.182 nan 8.190 nan 0.000 0.450 124 E N 1.221 121.430 120.200 0.015 0.000 2.265 124 E HA 0.403 4.753 4.350 -0.000 0.000 0.272 124 E C -0.035 176.560 176.600 -0.008 0.000 1.067 124 E CA -0.013 56.396 56.400 0.016 0.000 0.900 124 E CB 0.690 30.417 29.700 0.046 0.000 1.017 124 E HN 0.822 nan 8.360 nan 0.000 0.431 125 Q N 5.070 124.864 119.800 -0.011 0.000 2.296 125 Q HA 0.434 4.774 4.340 -0.000 0.000 0.257 125 Q C -0.826 175.157 176.000 -0.028 0.000 0.942 125 Q CA -0.221 55.567 55.803 -0.025 0.000 0.939 125 Q CB 0.592 29.317 28.738 -0.022 0.000 1.198 125 Q HN 0.581 nan 8.270 nan 0.000 0.429 126 L N 1.932 123.128 121.223 -0.045 0.000 2.365 126 L HA 0.821 5.161 4.340 -0.000 0.000 0.273 126 L C 0.665 177.489 176.870 -0.076 0.000 1.000 126 L CA -1.329 53.478 54.840 -0.055 0.000 0.819 126 L CB 2.669 44.691 42.059 -0.061 0.000 1.284 126 L HN 0.774 nan 8.230 nan 0.000 0.418 127 G N 3.197 111.954 108.800 -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 -0.634 174.205 174.900 -0.101 0.000 1.129 127 G CA -0.401 44.653 45.100 -0.076 0.000 0.899 127 G HN 0.473 nan 8.290 nan 0.000 0.448 128 I N 4.284 124.776 120.570 -0.130 0.000 2.306 128 I HA 0.228 4.398 4.170 -0.000 0.000 0.288 128 I C -1.640 174.433 176.117 -0.074 0.000 1.036 128 I CA -1.679 59.522 61.300 -0.165 0.000 1.221 128 I CB 1.683 39.468 38.000 -0.359 0.000 1.385 128 I HN 0.314 nan 8.210 nan 0.000 0.472 129 P HA 0.078 nan 4.420 nan 0.000 0.276 129 P C -0.315 176.988 177.300 0.005 0.000 1.243 129 P CA -0.334 62.752 63.100 -0.022 0.000 0.768 129 P CB 0.882 32.564 31.700 -0.030 0.000 0.856 130 E N 3.407 123.620 120.200 0.023 0.000 2.081 130 E HA -0.002 4.348 4.350 -0.000 0.000 0.270 130 E C -0.015 176.589 176.600 0.007 0.000 1.180 130 E CA 0.008 56.440 56.400 0.054 0.000 0.926 130 E CB 0.430 30.163 29.700 0.054 0.000 1.035 130 E HN 0.511 nan 8.360 nan 0.000 0.418 131 Q N 1.523 121.299 119.800 -0.041 0.000 2.293 131 Q HA 0.610 4.950 4.340 -0.000 0.000 0.216 131 Q C -0.316 175.544 176.000 -0.234 0.000 1.003 131 Q CA -0.861 54.843 55.803 -0.165 0.000 0.995 131 Q CB 0.429 29.016 28.738 -0.251 0.000 1.172 131 Q HN 0.280 nan 8.270 nan 0.000 0.518 132 E N 0.316 120.355 120.200 -0.269 0.000 2.191 132 E HA 0.446 4.796 4.350 -0.000 0.000 0.278 132 E C -1.800 174.604 176.600 -0.328 0.000 0.972 132 E CA -0.726 55.566 56.400 -0.181 0.000 0.804 132 E CB 0.683 30.338 29.700 -0.075 0.000 1.110 132 E HN 0.449 nan 8.360 nan 0.000 0.394 133 Y N 0.805 121.105 120.300 0.000 0.000 2.387 133 Y HA 0.321 4.871 4.550 0.000 0.000 0.330 133 Y C 1.793 177.693 175.900 -0.000 0.000 1.133 133 Y CA -0.501 57.602 58.100 0.004 0.000 1.152 133 Y CB 2.425 40.885 38.460 -0.000 0.000 1.215 133 Y HN 0.545 nan 8.280 nan 0.000 0.466 134 S N 0.061 115.846 115.700 0.142 0.000 2.419 134 S HA -0.072 4.398 4.470 -0.000 0.000 0.233 134 S C 0.057 174.700 174.600 0.072 0.000 1.016 134 S CA 0.781 59.028 58.200 0.079 0.000 0.974 134 S CB -0.176 63.062 63.200 0.063 0.000 0.786 134 S HN 0.607 nan 8.310 nan 0.000 0.492 135 C N 0.673 120.030 119.300 0.095 0.000 2.686 135 C HA 0.658 5.118 4.460 -0.000 0.000 0.318 135 C C -0.606 174.396 174.990 0.020 0.000 1.160 135 C CA -0.846 58.197 59.018 0.042 0.000 1.396 135 C CB 1.630 29.382 27.740 0.021 0.000 1.924 135 C HN 0.099 nan 8.230 nan 0.000 0.471 136 V N 3.935 123.841 119.914 -0.014 0.000 2.419 136 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 136 V C -0.439 175.613 176.094 -0.070 0.000 1.017 136 V CA -0.375 61.888 62.300 -0.061 0.000 0.844 136 V CB 1.499 33.294 31.823 -0.047 0.000 1.011 136 V HN 0.676 nan 8.190 nan 0.000 0.429 137 V N 4.819 124.675 119.914 -0.096 0.000 2.407 137 V HA 0.476 4.596 4.120 -0.000 0.000 0.278 137 V C 0.178 176.202 176.094 -0.117 0.000 1.037 137 V CA -0.659 61.592 62.300 -0.081 0.000 0.900 137 V CB 1.663 33.455 31.823 -0.051 0.000 0.983 137 V HN 0.776 nan 8.190 nan 0.000 0.459 138 K N 7.119 127.466 120.400 -0.090 0.000 2.274 138 K HA 0.797 5.117 4.320 -0.000 0.000 0.262 138 K C -0.863 175.693 176.600 -0.073 0.000 0.961 138 K CA -0.493 55.730 56.287 -0.106 0.000 0.833 138 K CB 1.539 33.988 32.500 -0.085 0.000 1.102 138 K HN 0.905 nan 8.250 nan 0.000 0.436 139 M N 1.712 121.257 119.600 -0.092 0.000 2.721 139 M HA 0.507 4.987 4.480 -0.000 0.000 0.271 139 M C -2.874 173.403 176.300 -0.038 0.000 1.259 139 M CA -2.249 53.028 55.300 -0.039 0.000 0.835 139 M CB 2.175 34.779 32.600 0.007 0.000 1.689 139 M HN 0.138 nan 8.290 nan 0.000 0.470 140 P HA 0.131 nan 4.420 nan 0.000 0.267 140 P C 0.416 177.745 177.300 0.047 0.000 1.209 140 P CA 0.023 63.133 63.100 0.017 0.000 0.763 140 P CB 0.875 32.590 31.700 0.024 0.000 0.816 141 S N 2.601 118.337 115.700 0.060 0.000 2.387 141 S HA -0.180 4.290 4.470 -0.000 0.000 0.230 141 S C 2.159 176.867 174.600 0.179 0.000 1.035 141 S CA 1.486 59.776 58.200 0.150 0.000 1.014 141 S CB -1.617 61.720 63.200 0.229 0.000 0.836 141 S HN 0.523 nan 8.310 nan 0.000 0.466 142 G N 1.342 110.204 108.800 0.104 0.000 2.402 142 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 142 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 142 G C 1.307 176.225 174.900 0.031 0.000 1.162 142 G CA 0.812 45.948 45.100 0.060 0.000 0.777 142 G HN 0.642 nan 8.290 nan 0.000 0.539 143 E N -0.491 119.732 120.200 0.038 0.000 2.058 143 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 143 E C 2.053 178.647 176.600 -0.010 0.000 0.997 143 E CA 1.118 57.526 56.400 0.012 0.000 0.801 143 E CB -0.339 29.379 29.700 0.031 0.000 0.746 143 E HN 0.327 nan 8.360 nan 0.000 0.450 144 F N 0.887 120.765 119.950 -0.120 0.000 2.095 144 F HA -0.143 4.384 4.527 0.000 0.000 0.298 144 F C 2.044 177.745 175.800 -0.166 0.000 1.104 144 F CA 1.667 59.557 58.000 -0.183 0.000 1.232 144 F CB -0.739 38.189 39.000 -0.119 0.000 0.987 144 F HN 0.118 nan 8.300 nan 0.000 0.475 145 A N -0.008 122.727 122.820 -0.141 0.000 1.933 145 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 145 A C 2.219 179.648 177.584 -0.258 0.000 1.175 145 A CA 1.772 53.680 52.037 -0.216 0.000 0.628 145 A CB -0.711 18.260 19.000 -0.048 0.000 0.814 145 A HN 0.395 nan 8.150 nan 0.000 0.444 146 R N 0.095 120.480 120.500 -0.192 0.000 2.066 146 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 146 R C 1.824 177.970 176.300 -0.256 0.000 1.131 146 R CA 1.664 57.657 56.100 -0.179 0.000 0.955 146 R CB -0.713 29.522 30.300 -0.109 0.000 0.851 146 R HN 0.536 nan 8.270 nan 0.000 0.432 147 I N -0.245 120.133 120.570 -0.319 0.000 2.118 147 I HA -0.453 3.717 4.170 -0.000 0.000 0.241 147 I C 2.292 178.146 176.117 -0.439 0.000 1.070 147 I CA 1.691 62.753 61.300 -0.396 0.000 1.327 147 I CB -0.402 37.247 38.000 -0.585 0.000 1.034 147 I HN 0.278 nan 8.210 nan 0.000 0.405 148 C N -0.010 118.944 119.300 -0.577 0.000 2.413 148 C HA -0.173 4.287 4.460 -0.000 0.000 0.276 148 C C 2.955 177.701 174.990 -0.407 0.000 1.248 148 C CA 0.929 59.636 59.018 -0.518 0.000 1.742 148 C CB -1.281 26.060 27.740 -0.664 0.000 2.017 148 C HN 0.441 nan 8.230 nan 0.000 0.481 149 R N 0.902 121.167 120.500 -0.391 0.000 2.066 149 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 149 R C 1.753 177.686 176.300 -0.610 0.000 1.131 149 R CA 1.842 57.701 56.100 -0.401 0.000 0.955 149 R CB -0.294 29.834 30.300 -0.286 0.000 0.851 149 R HN 0.467 nan 8.270 nan 0.000 0.432 150 D N 0.557 120.675 120.400 -0.471 0.000 2.087 150 D HA -0.182 4.458 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 1.325 55.068 54.000 -0.429 0.000 0.828 150 D CB -0.324 40.353 40.800 -0.205 0.000 0.968 150 D HN 0.236 nan 8.370 nan 0.000 0.448 151 L N 0.689 121.756 121.223 -0.259 0.000 2.261 151 L HA -0.128 4.212 4.340 -0.000 0.000 0.216 151 L C 2.328 179.107 176.870 -0.151 0.000 1.114 151 L CA 0.606 55.354 54.840 -0.154 0.000 0.777 151 L CB -0.318 41.681 42.059 -0.100 0.000 0.910 151 L HN -0.063 nan 8.230 nan 0.000 0.440 152 S N -1.248 114.301 115.700 -0.251 0.000 2.399 152 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 152 S C 1.767 176.335 174.600 -0.052 0.000 1.022 152 S CA 0.898 58.987 58.200 -0.184 0.000 0.983 152 S CB -0.327 62.722 63.200 -0.253 0.000 0.803 152 S HN 0.497 nan 8.310 nan 0.000 0.480 153 H N 0.688 119.716 119.070 -0.070 0.000 2.495 153 H HA 0.142 4.698 4.556 0.000 0.000 0.287 153 H C 1.751 177.055 175.328 -0.040 0.000 1.033 153 H CA 0.560 56.575 56.048 -0.054 0.000 1.307 153 H CB -0.094 29.637 29.762 -0.051 0.000 1.401 153 H HN 0.372 nan 8.280 nan 0.000 0.555 154 I N -1.394 119.216 120.570 0.067 0.000 2.729 154 I HA 0.235 4.405 4.170 -0.000 0.000 0.256 154 I C 1.428 177.555 176.117 0.018 0.000 1.115 154 I CA 0.761 62.082 61.300 0.035 0.000 1.446 154 I CB -0.567 37.444 38.000 0.020 0.000 1.176 154 I HN 0.146 nan 8.210 nan 0.000 0.446 155 G N 0.037 108.839 108.800 0.003 0.000 2.749 155 G HA2 0.365 4.325 3.960 -0.000 0.000 0.300 155 G HA3 0.365 4.325 3.960 -0.000 0.000 0.300 155 G C -0.681 174.214 174.900 -0.008 0.000 1.352 155 G CA -0.162 44.939 45.100 0.002 0.000 0.789 155 G HN -0.048 nan 8.290 nan 0.000 0.509 156 D N -0.325 120.076 120.400 0.001 0.000 2.324 156 D HA 0.324 4.964 4.640 -0.000 0.000 0.212 156 D C 1.237 177.548 176.300 0.018 0.000 0.984 156 D CA 0.936 54.937 54.000 0.003 0.000 0.885 156 D CB 0.761 41.570 40.800 0.016 0.000 0.996 156 D HN 0.538 nan 8.370 nan 0.000 0.505 157 A N 0.554 123.391 122.820 0.027 0.000 2.337 157 A HA 0.614 4.934 4.320 -0.000 0.000 0.331 157 A C -0.841 176.775 177.584 0.053 0.000 1.137 157 A CA -0.578 51.488 52.037 0.048 0.000 0.807 157 A CB 2.151 21.172 19.000 0.035 0.000 1.250 157 A HN -0.039 nan 8.150 nan 0.000 0.468 158 V N 2.340 122.313 119.914 0.098 0.000 2.540 158 V HA 0.560 4.680 4.120 -0.000 0.000 0.302 158 V C -0.945 175.227 176.094 0.130 0.000 1.035 158 V CA -0.446 61.935 62.300 0.135 0.000 0.873 158 V CB 1.774 33.716 31.823 0.197 0.000 0.992 158 V HN 0.694 nan 8.190 nan 0.000 0.428 159 V N 8.572 128.540 119.914 0.090 0.000 2.304 159 V HA 0.424 4.544 4.120 -0.000 0.000 0.269 159 V C 0.183 176.298 176.094 0.035 0.000 1.036 159 V CA -0.268 62.049 62.300 0.029 0.000 0.840 159 V CB 0.839 32.659 31.823 -0.006 0.000 1.036 159 V HN 0.695 nan 8.190 nan 0.000 0.466 160 I N 3.882 124.482 120.570 0.049 0.000 2.322 160 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 160 I C 0.448 176.502 176.117 -0.103 0.000 1.060 160 I CA 0.453 61.712 61.300 -0.068 0.000 1.309 160 I CB 0.859 38.901 38.000 0.070 0.000 1.415 160 I HN 0.461 nan 8.210 nan 0.000 0.492 161 S N 5.614 121.209 115.700 -0.175 0.000 2.438 161 S HA 0.332 4.802 4.470 -0.000 0.000 0.316 161 S C -0.665 173.847 174.600 -0.147 0.000 1.084 161 S CA -0.526 57.603 58.200 -0.118 0.000 1.107 161 S CB 1.277 64.425 63.200 -0.087 0.000 0.981 161 S HN 0.701 nan 8.310 nan 0.000 0.466 162 C N 4.132 123.374 119.300 -0.096 0.000 2.322 162 C HA 0.896 5.356 4.460 -0.000 0.000 0.324 162 C C 0.404 175.365 174.990 -0.049 0.000 1.284 162 C CA -0.106 58.861 59.018 -0.085 0.000 1.606 162 C CB -0.701 27.000 27.740 -0.066 0.000 2.251 162 C HN 1.017 nan 8.230 nan 0.000 0.502 163 A N 3.765 126.558 122.820 -0.044 0.000 2.504 163 A HA 0.829 5.149 4.320 -0.000 0.000 0.285 163 A C 0.770 178.342 177.584 -0.021 0.000 1.261 163 A CA 0.291 52.312 52.037 -0.028 0.000 0.741 163 A CB 0.326 19.311 19.000 -0.026 0.000 1.327 163 A HN 1.001 nan 8.150 nan 0.000 0.441 164 K N -1.145 119.247 120.400 -0.014 0.000 2.057 164 K HA 0.034 4.354 4.320 -0.000 0.000 0.206 164 K C 1.823 178.417 176.600 -0.009 0.000 1.050 164 K CA 2.675 58.956 56.287 -0.010 0.000 0.935 164 K CB -1.905 30.591 32.500 -0.007 0.000 0.715 164 K HN 1.075 nan 8.250 nan 0.000 0.439 165 D N -0.279 120.115 120.400 -0.009 0.000 2.088 165 D HA 0.289 4.929 4.640 -0.000 0.000 0.191 165 D C 1.382 177.680 176.300 -0.004 0.000 0.992 165 D CA 2.045 56.041 54.000 -0.006 0.000 0.831 165 D CB -0.352 40.445 40.800 -0.005 0.000 0.973 165 D HN 0.907 nan 8.370 nan 0.000 0.447 166 G N -2.609 106.185 108.800 -0.010 0.000 2.570 166 G HA2 0.472 4.432 3.960 -0.000 0.000 0.310 166 G HA3 0.472 4.432 3.960 -0.000 0.000 0.310 166 G C -1.552 173.328 174.900 -0.034 0.000 1.266 166 G CA 0.460 45.555 45.100 -0.008 0.000 0.825 166 G HN 0.906 nan 8.290 nan 0.000 0.483 167 V N -0.223 119.666 119.914 -0.041 0.000 2.715 167 V HA 0.871 4.991 4.120 -0.000 0.000 0.310 167 V C -0.834 175.159 176.094 -0.169 0.000 1.054 167 V CA -0.827 61.387 62.300 -0.144 0.000 0.928 167 V CB 1.815 33.526 31.823 -0.186 0.000 1.007 167 V HN 0.855 nan 8.190 nan 0.000 0.437 168 K N 4.468 124.690 120.400 -0.297 0.000 2.397 168 K HA 0.620 4.940 4.320 -0.000 0.000 0.253 168 K C -1.989 174.409 176.600 -0.337 0.000 0.932 168 K CA -0.473 55.703 56.287 -0.185 0.000 0.795 168 K CB 1.592 34.047 32.500 -0.074 0.000 1.159 168 K HN 0.552 nan 8.250 nan 0.000 0.424 169 F N 1.603 121.579 119.950 0.043 0.000 2.467 169 F HA 0.440 4.967 4.527 0.000 0.000 0.336 169 F C -0.235 175.578 175.800 0.022 0.000 1.123 169 F CA -0.565 57.463 58.000 0.046 0.000 0.964 169 F CB 2.304 41.333 39.000 0.048 0.000 1.136 169 F HN 0.314 nan 8.300 nan 0.000 0.447 170 S N 1.613 117.414 115.700 0.168 0.000 2.548 170 S HA 0.952 5.422 4.470 -0.000 0.000 0.286 170 S C -0.939 173.705 174.600 0.073 0.000 1.098 170 S CA -0.910 57.346 58.200 0.094 0.000 0.930 170 S CB 2.102 65.333 63.200 0.051 0.000 1.070 170 S HN 0.813 nan 8.310 nan 0.000 0.480 171 A N 1.308 124.156 122.820 0.046 0.000 2.556 171 A HA 0.919 5.239 4.320 -0.000 0.000 0.294 171 A C -0.852 176.744 177.584 0.019 0.000 1.091 171 A CA -0.736 51.318 52.037 0.029 0.000 0.704 171 A CB 1.715 20.724 19.000 0.015 0.000 1.300 171 A HN 0.644 nan 8.150 nan 0.000 0.406 172 S N -0.859 114.850 115.700 0.014 0.000 2.541 172 S HA 0.907 5.377 4.470 -0.000 0.000 0.280 172 S C 0.027 174.633 174.600 0.010 0.000 1.112 172 S CA -0.012 58.194 58.200 0.012 0.000 0.925 172 S CB 1.990 65.195 63.200 0.009 0.000 1.067 172 S HN 1.790 nan 8.310 nan 0.000 0.479 173 G N 0.533 109.339 108.800 0.010 0.000 2.706 173 G HA2 0.474 4.434 3.960 -0.000 0.000 0.307 173 G HA3 0.474 4.434 3.960 -0.000 0.000 0.307 173 G C -0.351 174.553 174.900 0.007 0.000 1.307 173 G CA -0.637 44.469 45.100 0.009 0.000 0.790 173 G HN 0.568 nan 8.290 nan 0.000 0.503 174 E N -0.669 119.535 120.200 0.006 0.000 2.204 174 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 174 E C 2.424 179.026 176.600 0.003 0.000 0.989 174 E CA 1.278 57.680 56.400 0.004 0.000 0.824 174 E CB -0.160 29.541 29.700 0.002 0.000 0.756 174 E HN 0.383 nan 8.360 nan 0.000 0.477 175 L N -2.982 118.243 121.223 0.005 0.000 2.341 175 L HA 0.332 4.672 4.340 -0.000 0.000 0.214 175 L C 1.074 177.947 176.870 0.005 0.000 1.115 175 L CA 0.936 55.778 54.840 0.004 0.000 0.820 175 L CB -0.078 41.983 42.059 0.003 0.000 0.944 175 L HN 0.038 nan 8.230 nan 0.000 0.452 176 G N -0.088 108.716 108.800 0.007 0.000 2.334 176 G HA2 0.070 4.030 3.960 -0.000 0.000 0.249 176 G HA3 0.070 4.030 3.960 -0.000 0.000 0.249 176 G C -1.693 173.213 174.900 0.010 0.000 1.327 176 G CA -0.222 44.883 45.100 0.008 0.000 0.979 176 G HN 0.546 nan 8.290 nan 0.000 0.471 177 N N 0.060 118.767 118.700 0.011 0.000 2.321 177 N HA 0.688 5.428 4.740 -0.000 0.000 0.290 177 N C -0.274 175.246 175.510 0.016 0.000 1.212 177 N CA -0.038 53.020 53.050 0.014 0.000 0.767 177 N CB 2.201 40.696 38.487 0.012 0.000 1.494 177 N HN 1.362 nan 8.380 nan 0.000 0.479 178 G N -0.251 108.561 108.800 0.020 0.000 2.524 178 G HA2 0.452 4.412 3.960 -0.000 0.000 0.310 178 G HA3 0.452 4.412 3.960 -0.000 0.000 0.310 178 G C -1.462 173.458 174.900 0.035 0.000 1.279 178 G CA -0.491 44.623 45.100 0.023 0.000 0.974 178 G HN 0.631 nan 8.290 nan 0.000 0.484 179 N N 0.252 118.975 118.700 0.039 0.000 2.500 179 N HA 0.420 5.160 4.740 -0.000 0.000 0.291 179 N C -1.188 174.363 175.510 0.069 0.000 1.092 179 N CA -0.514 52.569 53.050 0.055 0.000 0.890 179 N CB 1.428 39.939 38.487 0.039 0.000 1.466 179 N HN 0.372 nan 8.380 nan 0.000 0.507 180 I N 1.868 122.508 120.570 0.116 0.000 2.354 180 I HA 0.324 4.494 4.170 -0.000 0.000 0.286 180 I C -0.134 176.094 176.117 0.185 0.000 1.007 180 I CA -0.896 60.484 61.300 0.134 0.000 1.167 180 I CB 1.392 39.460 38.000 0.113 0.000 1.320 180 I HN 0.208 nan 8.210 nan 0.000 0.458 181 K N 7.644 128.114 120.400 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 0.099 0.000 1.010 181 K CA -0.183 56.162 56.287 0.096 0.000 0.875 181 K CB 0.703 33.233 32.500 0.051 0.000 1.106 181 K HN 0.555 nan 8.250 nan 0.000 0.450 182 L N 3.034 124.331 121.223 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 -0.754 54.153 54.840 0.111 0.000 0.806 182 L CB 1.947 44.113 42.059 0.178 0.000 1.220 182 L HN 0.647 nan 8.230 nan 0.000 0.429 183 S N 1.495 117.223 115.700 0.047 0.000 2.593 183 S HA 0.369 4.839 4.470 -0.000 0.000 0.297 183 S C -0.246 174.368 174.600 0.024 0.000 1.112 183 S CA -0.778 57.439 58.200 0.028 0.000 1.043 183 S CB 2.002 65.215 63.200 0.022 0.000 1.054 183 S HN 0.509 nan 8.310 nan 0.000 0.516 195 V N 2.594 122.512 119.914 0.008 0.000 2.407 195 V HA 0.782 4.902 4.120 -0.000 0.000 0.291 195 V C 0.127 176.223 176.094 0.002 0.000 1.018 195 V CA 0.160 62.467 62.300 0.011 0.000 0.842 195 V CB 1.686 33.529 31.823 0.033 0.000 0.996 195 V HN 1.296 nan 8.190 nan 0.000 0.426 196 T N 2.909 117.458 114.554 -0.009 0.000 2.876 196 T HA 0.833 5.183 4.350 -0.000 0.000 0.289 196 T C -0.816 173.872 174.700 -0.020 0.000 1.014 196 T CA -0.601 61.491 62.100 -0.014 0.000 0.986 196 T CB 1.876 70.733 68.868 -0.018 0.000 1.021 196 T HN 0.331 nan 8.240 nan 0.000 0.458 197 I N 1.507 122.067 120.570 -0.017 0.000 2.410 197 I HA 0.559 4.729 4.170 -0.000 0.000 0.286 197 I C 0.502 176.610 176.117 -0.016 0.000 1.009 197 I CA -0.874 60.414 61.300 -0.019 0.000 1.111 197 I CB 1.672 39.662 38.000 -0.017 0.000 1.262 197 I HN 0.964 nan 8.210 nan 0.000 0.443 198 E N 7.692 127.882 120.200 -0.017 0.000 2.360 198 E HA 0.313 4.663 4.350 -0.000 0.000 0.253 198 E C -0.241 176.359 176.600 0.001 0.000 1.189 198 E CA -0.472 55.923 56.400 -0.008 0.000 1.252 198 E CB 0.860 30.555 29.700 -0.009 0.000 1.408 198 E HN 0.649 nan 8.360 nan 0.000 0.464 199 M N 1.538 121.138 119.600 -0.000 0.000 2.180 199 M HA 0.299 4.779 4.480 -0.000 0.000 0.358 199 M C -0.388 175.916 176.300 0.007 0.000 1.233 199 M CA -0.150 55.153 55.300 0.005 0.000 1.114 199 M CB 0.925 33.524 32.600 -0.002 0.000 1.594 199 M HN 0.327 nan 8.290 nan 0.000 0.467 200 N N 2.833 121.541 118.700 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 0.007 0.000 1.037 200 N CA 0.717 53.773 53.050 0.010 0.000 0.895 200 N CB 0.489 38.984 38.487 0.013 0.000 1.149 200 N HN 0.677 nan 8.380 nan 0.000 0.437 201 E N 0.638 120.845 120.200 0.011 0.000 2.288 201 E HA 0.433 4.783 4.350 -0.000 0.000 0.268 201 E C -2.727 173.878 176.600 0.008 0.000 0.885 201 E CA -2.041 54.364 56.400 0.008 0.000 0.767 201 E CB 2.362 32.068 29.700 0.010 0.000 1.220 201 E HN -0.021 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 0.002 0.000 1.227 202 P CA -0.244 62.854 63.100 -0.003 0.000 0.781 202 P CB 0.646 32.340 31.700 -0.009 0.000 0.906 203 V N 2.875 122.790 119.914 0.001 0.000 2.823 203 V HA 0.546 4.666 4.120 -0.000 0.000 0.312 203 V C -0.316 175.774 176.094 -0.007 0.000 1.072 203 V CA -0.624 61.683 62.300 0.011 0.000 0.937 203 V CB 1.901 33.751 31.823 0.045 0.000 1.013 203 V HN 0.470 nan 8.190 nan 0.000 0.430 204 Q N 2.821 122.614 119.800 -0.012 0.000 2.294 204 Q HA 0.732 5.072 4.340 -0.000 0.000 0.264 204 Q C -2.101 173.863 176.000 -0.059 0.000 0.992 204 Q CA -0.389 55.393 55.803 -0.035 0.000 0.747 204 Q CB 1.900 30.614 28.738 -0.039 0.000 1.262 204 Q HN 0.767 nan 8.270 nan 0.000 0.452 205 L N 1.642 122.810 121.223 -0.093 0.000 2.371 205 L HA 0.656 4.996 4.340 -0.000 0.000 0.262 205 L C -0.589 176.009 176.870 -0.453 0.000 1.006 205 L CA -0.764 53.905 54.840 -0.285 0.000 0.818 205 L CB 2.768 44.651 42.059 -0.293 0.000 1.354 205 L HN 0.487 nan 8.230 nan 0.000 0.415 206 T N 1.447 115.623 114.554 -0.631 0.000 2.779 206 T HA 0.707 5.057 4.350 -0.000 0.000 0.280 206 T C -0.995 173.285 174.700 -0.701 0.000 0.987 206 T CA -0.249 61.575 62.100 -0.460 0.000 0.966 206 T CB 0.603 69.340 68.868 -0.218 0.000 0.933 206 T HN 0.112 nan 8.240 nan 0.000 0.442 207 F N 0.940 120.930 119.950 0.067 0.000 2.576 207 F HA 0.657 5.184 4.527 -0.000 0.000 0.313 207 F C 0.320 176.154 175.800 0.058 0.000 1.078 207 F CA -1.529 56.514 58.000 0.071 0.000 0.921 207 F CB 1.314 40.376 39.000 0.103 0.000 1.232 207 F HN 0.600 nan 8.300 nan 0.000 0.459 208 A N 2.813 125.792 122.820 0.265 0.000 2.451 208 A HA 0.383 4.703 4.320 -0.000 0.000 0.266 208 A C 0.915 178.580 177.584 0.134 0.000 1.119 208 A CA -0.194 51.961 52.037 0.196 0.000 0.786 208 A CB -0.071 19.099 19.000 0.283 0.000 1.061 208 A HN 0.968 nan 8.150 nan 0.000 0.503 209 L N 2.280 123.522 121.223 0.032 0.000 2.131 209 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 209 L C 2.695 179.438 176.870 -0.212 0.000 1.092 209 L CA 1.622 56.406 54.840 -0.094 0.000 0.759 209 L CB -0.401 41.588 42.059 -0.116 0.000 0.903 209 L HN 0.941 nan 8.230 nan 0.000 0.435 210 R N -0.471 119.917 120.500 -0.186 0.000 2.113 210 R HA -0.256 4.084 4.340 -0.000 0.000 0.244 210 R C 2.309 178.216 176.300 -0.655 0.000 1.142 210 R CA 2.256 58.111 56.100 -0.409 0.000 0.953 210 R CB -0.405 29.726 30.300 -0.282 0.000 0.860 210 R HN 0.300 nan 8.270 nan 0.000 0.438 211 Y N 0.253 120.389 120.300 -0.273 0.000 2.220 211 Y HA -0.083 4.468 4.550 0.000 0.000 0.291 211 Y C 2.226 177.527 175.900 -0.998 0.000 1.129 211 Y CA 0.944 58.831 58.100 -0.356 0.000 1.161 211 Y CB -0.171 38.152 38.460 -0.227 0.000 0.997 211 Y HN 0.025 nan 8.280 nan 0.000 0.522 212 L N 0.020 120.847 121.223 -0.661 0.000 2.079 212 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 212 L C 1.819 178.412 176.870 -0.461 0.000 1.081 212 L CA 1.216 55.696 54.840 -0.601 0.000 0.752 212 L CB -0.513 41.380 42.059 -0.278 0.000 0.896 212 L HN 0.323 nan 8.230 nan 0.000 0.433 213 N N -0.543 117.865 118.700 -0.486 0.000 2.453 213 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 213 N C 1.624 176.898 175.510 -0.394 0.000 1.041 213 N CA 1.103 53.883 53.050 -0.450 0.000 0.900 213 N CB -0.044 38.146 38.487 -0.496 0.000 0.961 213 N HN 0.238 nan 8.380 nan 0.000 0.443 214 F N 0.045 119.836 119.950 -0.264 0.000 2.270 214 F HA 0.081 4.608 4.527 -0.000 0.000 0.295 214 F C 1.840 177.594 175.800 -0.077 0.000 1.087 214 F CA 0.255 58.176 58.000 -0.133 0.000 1.365 214 F CB -0.565 38.388 39.000 -0.079 0.000 1.056 214 F HN -0.098 nan 8.300 nan 0.000 0.506 215 F N 0.607 120.411 119.950 -0.243 0.000 2.134 215 F HA -0.156 4.371 4.527 0.000 0.000 0.299 215 F C 2.782 178.316 175.800 -0.443 0.000 1.097 215 F CA 1.481 58.994 58.000 -0.812 0.000 1.264 215 F CB -2.264 36.375 39.000 -0.601 0.000 1.001 215 F HN 0.018 nan 8.300 nan 0.000 0.479 216 T N -1.958 112.611 114.554 0.025 0.000 3.139 216 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 216 T C 1.529 176.195 174.700 -0.057 0.000 1.164 216 T CA 0.767 62.894 62.100 0.045 0.000 1.075 216 T CB -0.561 68.294 68.868 -0.022 0.000 0.904 216 T HN 0.259 nan 8.240 nan 0.000 0.540 217 K N 0.736 121.093 120.400 -0.072 0.000 2.432 217 K HA 0.303 4.623 4.320 -0.000 0.000 0.196 217 K C 2.212 178.759 176.600 -0.089 0.000 1.038 217 K CA 0.643 56.907 56.287 -0.039 0.000 0.986 217 K CB -0.063 32.461 32.500 0.040 0.000 0.782 217 K HN 0.473 nan 8.250 nan 0.000 0.485 218 A N 0.771 123.441 122.820 -0.250 0.000 2.238 218 A HA 0.001 4.321 4.320 -0.000 0.000 0.208 218 A C 1.728 179.027 177.584 -0.476 0.000 1.177 218 A CA 0.599 52.390 52.037 -0.411 0.000 0.804 218 A CB -0.424 18.190 19.000 -0.643 0.000 0.823 218 A HN 0.109 nan 8.150 nan 0.000 0.482 219 T N 1.687 116.101 114.554 -0.234 0.000 2.699 219 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 219 T C -0.346 174.389 174.700 0.058 0.000 1.036 219 T CA 2.104 64.232 62.100 0.047 0.000 1.147 219 T CB -1.045 67.885 68.868 0.104 0.000 0.862 219 T HN 0.438 nan 8.240 nan 0.000 0.446 220 P HA 0.089 nan 4.420 nan 0.000 0.225 220 P C 1.248 178.567 177.300 0.032 0.000 1.148 220 P CA 0.626 63.739 63.100 0.021 0.000 0.779 220 P CB -0.217 31.485 31.700 0.004 0.000 0.780 221 L N -2.221 119.022 121.223 0.033 0.000 2.217 221 L HA 0.005 4.345 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 -0.117 41.968 42.059 0.044 0.000 0.919 221 L HN -0.013 nan 8.230 nan 0.000 0.442 222 S N -2.163 113.634 115.700 0.162 0.000 2.541 222 S HA 0.230 4.699 4.470 -0.000 0.000 0.271 222 S C 0.711 175.388 174.600 0.128 0.000 1.133 222 S CA -0.187 58.103 58.200 0.150 0.000 0.876 222 S CB 1.681 64.996 63.200 0.192 0.000 1.105 222 S HN 0.147 nan 8.310 nan 0.000 0.470 223 S N 1.648 117.392 115.700 0.072 0.000 2.461 223 S HA 0.138 4.608 4.470 -0.000 0.000 0.228 223 S C 0.831 175.454 174.600 0.039 0.000 1.005 223 S CA 0.863 59.094 58.200 0.052 0.000 0.942 223 S CB -0.659 62.559 63.200 0.030 0.000 0.776 223 S HN 1.081 nan 8.310 nan 0.000 0.514 224 T N -1.439 113.126 114.554 0.017 0.000 2.916 224 T HA 0.764 5.114 4.350 -0.000 0.000 0.292 224 T C -0.931 173.686 174.700 -0.138 0.000 1.055 224 T CA -0.746 61.328 62.100 -0.043 0.000 1.009 224 T CB 1.756 70.593 68.868 -0.052 0.000 1.118 224 T HN 0.236 nan 8.240 nan 0.000 0.497 225 V N 1.287 121.050 119.914 -0.251 0.000 2.925 225 V HA 0.869 4.989 4.120 -0.000 0.000 0.311 225 V C -0.826 175.013 176.094 -0.423 0.000 1.104 225 V CA -0.200 61.791 62.300 -0.514 0.000 0.954 225 V CB 2.394 33.802 31.823 -0.692 0.000 1.022 225 V HN 1.482 nan 8.190 nan 0.000 0.427 226 T N 4.465 118.743 114.554 -0.461 0.000 2.848 226 T HA 0.718 5.068 4.350 -0.000 0.000 0.285 226 T C -1.039 173.414 174.700 -0.411 0.000 0.995 226 T CA -0.598 61.288 62.100 -0.358 0.000 0.970 226 T CB 1.175 69.882 68.868 -0.268 0.000 0.976 226 T HN 0.601 nan 8.240 nan 0.000 0.441 227 L N 2.937 123.945 121.223 -0.358 0.000 2.294 227 L HA 0.548 4.888 4.340 -0.000 0.000 0.283 227 L C 0.066 176.761 176.870 -0.291 0.000 1.015 227 L CA -0.861 53.776 54.840 -0.339 0.000 0.831 227 L CB 1.757 43.648 42.059 -0.280 0.000 1.217 227 L HN 0.657 nan 8.230 nan 0.000 0.420 228 S N 4.781 120.234 115.700 -0.412 0.000 2.429 228 S HA 0.702 5.172 4.470 -0.000 0.000 0.302 228 S C -0.264 174.058 174.600 -0.464 0.000 1.115 228 S CA -0.520 57.350 58.200 -0.550 0.000 1.095 228 S CB 1.038 63.618 63.200 -1.034 0.000 0.987 228 S HN 0.499 nan 8.310 nan 0.000 0.474 229 M N 2.476 122.014 119.600 -0.103 0.000 2.395 229 M HA 0.475 4.955 4.480 -0.000 0.000 0.307 229 M C -0.532 175.950 176.300 0.303 0.000 1.091 229 M CA -0.293 55.089 55.300 0.137 0.000 0.919 229 M CB 2.329 35.006 32.600 0.129 0.000 1.662 229 M HN 0.473 nan 8.290 nan 0.000 0.440 230 S N 1.182 117.099 115.700 0.361 0.000 2.540 230 S HA 0.767 5.237 4.470 -0.000 0.000 0.275 230 S C -0.766 173.936 174.600 0.170 0.000 1.123 230 S CA -0.772 57.565 58.200 0.229 0.000 0.907 230 S CB 1.953 65.248 63.200 0.159 0.000 1.081 230 S HN 0.773 nan 8.310 nan 0.000 0.476 231 A N 1.966 124.845 122.820 0.098 0.000 2.498 231 A HA 0.470 4.790 4.320 -0.000 0.000 0.239 231 A C 1.147 178.771 177.584 0.066 0.000 1.068 231 A CA 1.013 53.091 52.037 0.068 0.000 0.766 231 A CB -1.111 17.910 19.000 0.034 0.000 1.003 231 A HN 1.853 nan 8.150 nan 0.000 0.497 232 D N -1.224 119.210 120.400 0.056 0.000 2.983 232 D HA 0.062 4.702 4.640 -0.000 0.000 0.225 232 D C 0.519 176.871 176.300 0.085 0.000 1.174 232 D CA 1.978 56.009 54.000 0.053 0.000 0.831 232 D CB -2.530 38.287 40.800 0.029 0.000 1.104 232 D HN 2.257 nan 8.370 nan 0.000 0.421 233 V N -5.141 114.856 119.914 0.139 0.000 3.001 233 V HA 0.927 5.047 4.120 -0.000 0.000 0.314 233 V C -2.737 173.521 176.094 0.273 0.000 1.099 233 V CA -2.190 60.217 62.300 0.178 0.000 0.989 233 V CB 2.172 34.090 31.823 0.159 0.000 1.040 233 V HN 0.091 nan 8.190 nan 0.000 0.434 234 P HA 0.286 nan 4.420 nan 0.000 0.269 234 P C -0.588 176.887 177.300 0.293 0.000 1.215 234 P CA -0.176 63.119 63.100 0.325 0.000 0.780 234 P CB 0.413 32.296 31.700 0.305 0.000 0.898 235 L N 3.497 124.794 121.223 0.124 0.000 2.436 235 L HA 0.327 4.667 4.340 -0.000 0.000 0.265 235 L C -0.914 175.826 176.870 -0.216 0.000 1.168 235 L CA -0.050 54.694 54.840 -0.161 0.000 0.815 235 L CB 0.764 42.370 42.059 -0.754 0.000 1.109 235 L HN 0.078 nan 8.230 nan 0.000 0.462 236 V N 4.908 124.583 119.914 -0.398 0.000 2.407 236 V HA 0.439 4.559 4.120 -0.000 0.000 0.291 236 V C -0.512 175.307 176.094 -0.458 0.000 1.018 236 V CA -0.720 61.227 62.300 -0.590 0.000 0.842 236 V CB 1.417 32.785 31.823 -0.757 0.000 0.996 236 V HN 0.522 nan 8.190 nan 0.000 0.426 237 V N 4.290 123.986 119.914 -0.362 0.000 2.313 237 V HA 0.449 4.569 4.120 -0.000 0.000 0.278 237 V C -0.003 175.974 176.094 -0.194 0.000 1.017 237 V CA -0.385 61.765 62.300 -0.250 0.000 0.823 237 V CB 1.393 33.225 31.823 0.014 0.000 1.010 237 V HN 0.987 nan 8.190 nan 0.000 0.443 238 E N 3.912 123.916 120.200 -0.327 0.000 2.183 238 E HA 0.525 4.875 4.350 -0.000 0.000 0.271 238 E C -1.841 174.573 176.600 -0.310 0.000 0.919 238 E CA -0.690 55.568 56.400 -0.237 0.000 0.781 238 E CB 1.522 31.047 29.700 -0.292 0.000 1.140 238 E HN 0.618 nan 8.360 nan 0.000 0.402 239 Y N 3.200 123.488 120.300 -0.020 0.000 2.345 239 Y HA 0.272 4.822 4.550 0.000 0.000 0.331 239 Y C -0.103 175.814 175.900 0.029 0.000 0.959 239 Y CA -1.027 57.085 58.100 0.021 0.000 1.204 239 Y CB 1.304 39.816 38.460 0.086 0.000 1.135 239 Y HN 0.213 nan 8.280 nan 0.000 0.477 240 K N 4.622 125.085 120.400 0.106 0.000 2.339 240 K HA 0.242 4.562 4.320 -0.000 0.000 0.286 240 K C 0.715 177.373 176.600 0.096 0.000 1.050 240 K CA 0.049 56.394 56.287 0.097 0.000 0.956 240 K CB 1.625 34.147 32.500 0.038 0.000 0.990 240 K HN 0.757 nan 8.250 nan 0.000 0.475 241 I N 1.272 121.888 120.570 0.076 0.000 2.087 241 I HA -0.211 3.959 4.170 -0.000 0.000 0.231 241 I C 0.800 176.926 176.117 0.015 0.000 1.058 241 I CA 1.342 62.664 61.300 0.037 0.000 1.328 241 I CB 0.065 38.065 38.000 0.001 0.000 1.079 241 I HN 0.664 nan 8.210 nan 0.000 0.397 242 A N -0.101 122.714 122.820 -0.008 0.000 3.134 242 A HA 0.196 4.516 4.320 -0.000 0.000 0.237 242 A C -0.036 177.533 177.584 -0.025 0.000 1.233 242 A CA -0.368 51.660 52.037 -0.015 0.000 1.112 242 A CB -0.336 18.648 19.000 -0.025 0.000 1.365 242 A HN 0.471 nan 8.150 nan 0.000 0.796 243 D N -1.004 119.389 120.400 -0.012 0.000 3.006 243 D HA -0.297 4.343 4.640 -0.000 0.000 0.208 243 D C 1.014 177.296 176.300 -0.030 0.000 1.116 243 D CA 2.011 56.004 54.000 -0.012 0.000 0.998 243 D CB -1.018 39.775 40.800 -0.010 0.000 1.124 243 D HN 0.760 nan 8.370 nan 0.000 0.413 244 M N -0.046 119.520 119.600 -0.057 0.000 2.193 244 M HA 0.152 4.632 4.480 -0.000 0.000 0.265 244 M C 1.159 177.403 176.300 -0.093 0.000 1.071 244 M CA 2.417 57.655 55.300 -0.103 0.000 1.140 244 M CB 0.404 32.906 32.600 -0.165 0.000 1.369 244 M HN 0.216 nan 8.290 nan 0.000 0.423 245 G N -1.380 107.375 108.800 -0.076 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 -1.528 173.345 174.900 -0.045 0.000 1.169 245 G CA -0.216 44.810 45.100 -0.124 0.000 0.992 245 G HN 0.615 nan 8.290 nan 0.000 0.490 246 H N -1.781 117.273 119.070 -0.027 0.000 2.902 246 H HA 0.735 5.291 4.556 -0.000 0.000 0.297 246 H C -2.281 173.016 175.328 -0.052 0.000 1.406 246 H CA -0.850 55.183 56.048 -0.025 0.000 1.134 246 H CB 1.774 31.515 29.762 -0.033 0.000 1.833 246 H HN 1.055 nan 8.280 nan 0.000 0.527 247 L N 1.431 122.766 121.223 0.187 0.000 2.441 247 L HA 0.439 4.779 4.340 -0.000 0.000 0.270 247 L C -1.197 175.646 176.870 -0.044 0.000 0.973 247 L CA -0.285 54.552 54.840 -0.005 0.000 0.842 247 L CB 1.647 43.656 42.059 -0.083 0.000 1.239 247 L HN 0.618 nan 8.230 nan 0.000 0.406 248 K N 4.685 124.987 120.400 -0.163 0.000 2.221 248 K HA 0.548 4.868 4.320 -0.000 0.000 0.258 248 K C -1.711 174.602 176.600 -0.479 0.000 0.944 248 K CA -0.575 55.546 56.287 -0.275 0.000 0.823 248 K CB 1.969 34.328 32.500 -0.236 0.000 1.113 248 K HN 0.427 nan 8.250 nan 0.000 0.431 249 Y N 1.572 121.589 120.300 -0.471 0.000 2.328 249 Y HA 0.297 4.847 4.550 -0.000 0.000 0.336 249 Y C -0.774 174.710 175.900 -0.693 0.000 0.960 249 Y CA -0.822 56.857 58.100 -0.701 0.000 1.134 249 Y CB 1.112 38.710 38.460 -1.437 0.000 1.166 249 Y HN 0.425 nan 8.280 nan 0.000 0.464 250 Y N 3.609 123.816 120.300 -0.156 0.000 2.342 250 Y HA 0.561 5.111 4.550 -0.000 0.000 0.334 250 Y C -0.685 175.284 175.900 0.115 0.000 1.067 250 Y CA -1.015 57.070 58.100 -0.025 0.000 1.128 250 Y CB 1.521 39.982 38.460 0.001 0.000 1.200 250 Y HN 0.439 nan 8.280 nan 0.000 0.464 251 L N 3.167 124.560 121.223 0.283 0.000 2.376 251 L HA 0.796 5.136 4.340 -0.000 0.000 0.275 251 L C -0.383 176.648 176.870 0.268 0.000 0.987 251 L CA -0.917 54.107 54.840 0.306 0.000 0.828 251 L CB 1.140 43.398 42.059 0.331 0.000 1.249 251 L HN 0.713 nan 8.230 nan 0.000 0.409 252 A N 7.447 130.400 122.820 0.223 0.000 2.520 252 A HA 0.515 4.835 4.320 -0.000 0.000 0.245 252 A C -2.277 175.499 177.584 0.321 0.000 1.072 252 A CA -0.619 51.550 52.037 0.220 0.000 0.761 252 A CB -0.863 18.208 19.000 0.118 0.000 1.004 252 A HN 0.600 nan 8.150 nan 0.000 0.499 253 P HA 0.220 nan 4.420 nan 0.000 0.274 253 P C -0.616 176.699 177.300 0.025 0.000 1.246 253 P CA -0.429 62.772 63.100 0.168 0.000 0.795 253 P CB 0.608 32.336 31.700 0.046 0.000 1.006 254 K N 1.258 121.600 120.400 -0.098 0.000 2.322 254 K HA 0.264 4.584 4.320 -0.000 0.000 0.283 254 K C 0.157 176.724 176.600 -0.056 0.000 1.042 254 K CA -0.378 55.877 56.287 -0.054 0.000 0.958 254 K CB -0.294 32.169 32.500 -0.062 0.000 0.984 254 K HN 0.374 nan 8.250 nan 0.000 0.473 255 I N 4.672 125.229 120.570 -0.021 0.000 2.752 255 I HA -0.101 4.069 4.170 -0.000 0.000 0.286 255 I C 0.613 176.714 176.117 -0.026 0.000 1.180 255 I CA 0.985 62.275 61.300 -0.017 0.000 1.404 255 I CB 0.012 38.010 38.000 -0.002 0.000 1.389 255 I HN 0.570 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 -0.052 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440