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_E 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 0.000 176.312 176.300 0.020 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 4.745 124.615 119.950 -0.134 0.000 2.436 2 F HA 0.761 5.287 4.527 -0.001 0.000 0.340 2 F C -0.957 174.712 175.800 -0.219 0.000 1.113 2 F CA -0.271 57.604 58.000 -0.208 0.000 1.022 2 F CB 1.112 39.999 39.000 -0.190 0.000 1.128 2 F HN 0.681 nan 8.300 nan 0.000 0.466 3 E N 4.798 124.410 120.200 -0.981 0.000 2.313 3 E HA 0.648 4.999 4.350 0.001 0.000 0.280 3 E C -2.084 173.966 176.600 -0.917 0.000 0.898 3 E CA -0.700 55.149 56.400 -0.919 0.000 0.803 3 E CB 1.372 30.812 29.700 -0.434 0.000 1.286 3 E HN 0.884 nan 8.360 nan 0.000 0.401 4 A N 4.879 127.147 122.820 -0.921 0.000 2.332 4 A HA 0.586 4.907 4.320 0.001 0.000 0.300 4 A C -0.833 176.683 177.584 -0.113 0.000 1.153 4 A CA -0.716 51.033 52.037 -0.479 0.000 0.764 4 A CB 1.094 19.762 19.000 -0.553 0.000 1.174 4 A HN 0.624 nan 8.150 nan 0.000 0.467 5 R N 2.522 123.068 120.500 0.077 0.000 2.294 5 R HA 0.615 4.956 4.340 0.001 0.000 0.319 5 R C -1.698 174.794 176.300 0.320 0.000 0.984 5 R CA -0.585 55.607 56.100 0.154 0.000 0.861 5 R CB 0.912 31.260 30.300 0.080 0.000 1.104 5 R HN 0.557 nan 8.270 nan 0.000 0.451 6 L N 6.384 127.774 121.223 0.278 0.000 2.342 6 L HA 0.261 4.602 4.340 0.001 0.000 0.276 6 L C 0.229 177.161 176.870 0.103 0.000 0.997 6 L CA -0.233 54.727 54.840 0.199 0.000 0.838 6 L CB 2.030 44.207 42.059 0.196 0.000 1.224 6 L HN 0.638 nan 8.230 nan 0.000 0.416 7 V N 2.654 122.606 119.914 0.064 0.000 2.427 7 V HA -0.077 4.044 4.120 0.001 0.000 0.248 7 V C 1.121 177.229 176.094 0.023 0.000 1.051 7 V CA 1.141 63.467 62.300 0.043 0.000 1.048 7 V CB -0.684 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 0.752 120.554 119.800 0.004 0.000 2.566 8 Q HA 0.261 4.602 4.340 0.001 0.000 0.221 8 Q C 1.418 177.415 176.000 -0.005 0.000 1.195 8 Q CA 0.454 56.252 55.803 -0.009 0.000 0.967 8 Q CB 0.976 29.698 28.738 -0.026 0.000 1.337 8 Q HN 0.519 nan 8.270 nan 0.000 0.553 9 G N 1.533 110.332 108.800 -0.001 0.000 2.442 9 G HA2 -0.326 3.635 3.960 0.001 0.000 0.219 9 G HA3 -0.326 3.635 3.960 0.001 0.000 0.219 9 G C 1.540 176.420 174.900 -0.033 0.000 1.141 9 G CA 1.171 46.264 45.100 -0.011 0.000 0.763 9 G HN 0.625 nan 8.290 nan 0.000 0.554 10 S N 1.053 116.730 115.700 -0.039 0.000 2.372 10 S HA -0.228 4.243 4.470 0.001 0.000 0.227 10 S C 2.287 176.877 174.600 -0.017 0.000 1.044 10 S CA 1.464 59.642 58.200 -0.036 0.000 1.050 10 S CB -0.560 62.623 63.200 -0.028 0.000 0.901 10 S HN 0.378 nan 8.310 nan 0.000 0.447 11 I N 0.827 121.390 120.570 -0.011 0.000 2.113 11 I HA -0.207 3.964 4.170 0.001 0.000 0.242 11 I C 2.612 178.745 176.117 0.026 0.000 1.064 11 I CA 1.572 62.870 61.300 -0.003 0.000 1.320 11 I CB -0.451 37.531 38.000 -0.031 0.000 1.028 11 I HN 0.297 nan 8.210 nan 0.000 0.406 12 L N 0.696 121.946 121.223 0.045 0.000 2.093 12 L HA -0.174 4.167 4.340 0.001 0.000 0.208 12 L C 2.373 179.284 176.870 0.067 0.000 1.085 12 L CA 1.804 56.700 54.840 0.093 0.000 0.755 12 L CB -0.626 41.505 42.059 0.119 0.000 0.904 12 L HN 0.099 nan 8.230 nan 0.000 0.435 13 K N -0.571 119.836 120.400 0.011 0.000 2.009 13 K HA -0.198 4.123 4.320 0.001 0.000 0.210 13 K C 2.060 178.667 176.600 0.013 0.000 1.049 13 K CA 1.758 58.036 56.287 -0.014 0.000 0.929 13 K CB -0.228 32.236 32.500 -0.060 0.000 0.714 13 K HN 0.259 nan 8.250 nan 0.000 0.440 14 K N 0.667 121.074 120.400 0.011 0.000 2.063 14 K HA -0.124 4.197 4.320 0.001 0.000 0.208 14 K C 2.145 178.766 176.600 0.035 0.000 1.048 14 K CA 1.284 57.580 56.287 0.015 0.000 0.928 14 K CB -0.232 32.271 32.500 0.006 0.000 0.713 14 K HN -0.050 nan 8.250 nan 0.000 0.442 15 V N 1.464 121.413 119.914 0.057 0.000 2.343 15 V HA -0.226 3.895 4.120 0.001 0.000 0.247 15 V C 2.144 178.305 176.094 0.111 0.000 1.051 15 V CA 1.397 63.745 62.300 0.080 0.000 1.036 15 V CB -0.305 31.590 31.823 0.119 0.000 0.654 15 V HN 0.233 nan 8.190 nan 0.000 0.451 16 L N -0.302 121.001 121.223 0.133 0.000 2.156 16 L HA -0.037 4.304 4.340 0.001 0.000 0.208 16 L C 2.399 179.328 176.870 0.098 0.000 1.095 16 L CA 1.711 56.638 54.840 0.146 0.000 0.770 16 L CB -0.793 41.351 42.059 0.141 0.000 0.914 16 L HN 0.292 nan 8.230 nan 0.000 0.439 17 E N -0.670 119.571 120.200 0.068 0.000 2.208 17 E HA -0.035 4.316 4.350 0.001 0.000 0.193 17 E C 2.132 178.774 176.600 0.070 0.000 0.988 17 E CA 0.999 57.432 56.400 0.054 0.000 0.828 17 E CB -0.088 29.630 29.700 0.031 0.000 0.763 17 E HN 0.507 nan 8.360 nan 0.000 0.478 18 A N 0.349 123.216 122.820 0.079 0.000 2.016 18 A HA -0.008 4.313 4.320 0.001 0.000 0.217 18 A C 2.185 179.880 177.584 0.186 0.000 1.162 18 A CA 0.656 52.763 52.037 0.117 0.000 0.662 18 A CB -0.175 18.883 19.000 0.097 0.000 0.812 18 A HN 0.138 nan 8.150 nan 0.000 0.450 19 L N -0.651 120.650 121.223 0.131 0.000 2.262 19 L HA -0.036 4.305 4.340 0.001 0.000 0.197 19 L C 2.476 179.396 176.870 0.083 0.000 1.073 19 L CA 1.123 56.031 54.840 0.112 0.000 0.800 19 L CB -0.377 41.727 42.059 0.076 0.000 0.987 19 L HN 0.487 nan 8.230 nan 0.000 0.470 20 K N -0.055 120.392 120.400 0.078 0.000 2.189 20 K HA -0.253 4.068 4.320 0.001 0.000 0.207 20 K C 1.140 177.742 176.600 0.003 0.000 1.046 20 K CA 2.169 58.486 56.287 0.050 0.000 0.928 20 K CB -0.434 32.099 32.500 0.055 0.000 0.720 20 K HN 0.284 nan 8.250 nan 0.000 0.458 21 D N 0.095 120.494 120.400 -0.002 0.000 2.323 21 D HA -0.035 4.606 4.640 0.001 0.000 0.209 21 D C 1.692 177.749 176.300 -0.405 0.000 0.973 21 D CA 0.612 54.558 54.000 -0.091 0.000 0.874 21 D CB 0.226 41.077 40.800 0.085 0.000 0.930 21 D HN 0.197 nan 8.370 nan 0.000 0.521 22 L N 0.549 121.619 121.223 -0.255 0.000 2.269 22 L HA 0.236 4.577 4.340 0.001 0.000 0.200 22 L C 0.587 177.382 176.870 -0.124 0.000 1.069 22 L CA 0.719 55.399 54.840 -0.267 0.000 0.804 22 L CB 0.258 42.353 42.059 0.061 0.000 0.987 22 L HN -0.113 nan 8.230 nan 0.000 0.468 23 I N -3.672 116.871 120.570 -0.045 0.000 2.608 23 I HA 0.452 4.623 4.170 0.001 0.000 0.295 23 I C 0.024 176.140 176.117 -0.002 0.000 1.049 23 I CA -0.665 60.624 61.300 -0.019 0.000 1.063 23 I CB 1.700 39.696 38.000 -0.006 0.000 1.248 23 I HN -0.094 nan 8.210 nan 0.000 0.424 24 N N 2.564 121.267 118.700 0.005 0.000 2.432 24 N HA 0.120 4.861 4.740 0.001 0.000 0.174 24 N C -0.436 175.103 175.510 0.048 0.000 1.037 24 N CA 0.455 53.519 53.050 0.023 0.000 0.892 24 N CB 0.404 38.900 38.487 0.015 0.000 1.049 24 N HN 0.685 nan 8.380 nan 0.000 0.442 25 E N -0.205 120.022 120.200 0.045 0.000 2.263 25 E HA 0.721 5.072 4.350 0.001 0.000 0.268 25 E C -1.358 175.275 176.600 0.054 0.000 0.884 25 E CA -0.537 55.902 56.400 0.065 0.000 0.766 25 E CB 2.578 32.308 29.700 0.049 0.000 1.196 25 E HN 0.200 nan 8.360 nan 0.000 0.416 26 A N 1.513 124.389 122.820 0.094 0.000 2.549 26 A HA 0.568 4.888 4.320 0.001 0.000 0.297 26 A C -1.120 176.522 177.584 0.096 0.000 1.061 26 A CA -0.766 51.289 52.037 0.030 0.000 0.690 26 A CB 1.305 20.259 19.000 -0.076 0.000 1.287 26 A HN 0.751 nan 8.150 nan 0.000 0.402 27 C N 2.141 121.449 119.300 0.013 0.000 2.325 27 C HA 0.693 5.154 4.460 0.001 0.000 0.347 27 C C -0.914 174.075 174.990 -0.002 0.000 1.263 27 C CA -0.532 58.528 59.018 0.069 0.000 1.806 27 C CB -1.287 26.468 27.740 0.026 0.000 2.405 27 C HN 0.601 nan 8.230 nan 0.000 0.537 28 W N 5.503 126.785 121.300 -0.029 0.000 2.311 28 W HA 0.333 4.994 4.660 0.001 0.000 0.317 28 W C 0.066 176.540 176.519 -0.075 0.000 1.065 28 W CA -0.380 56.940 57.345 -0.041 0.000 1.364 28 W CB 0.406 29.849 29.460 -0.030 0.000 1.233 28 W HN 0.600 nan 8.180 nan 0.000 0.409 29 D N 4.668 125.096 120.400 0.046 0.000 2.339 29 D HA 0.169 4.810 4.640 0.001 0.000 0.241 29 D C 0.080 176.363 176.300 -0.028 0.000 1.183 29 D CA -0.043 53.954 54.000 -0.006 0.000 0.859 29 D CB 1.341 42.121 40.800 -0.033 0.000 1.067 29 D HN 0.053 nan 8.370 nan 0.000 0.484 30 I N 1.873 122.383 120.570 -0.100 0.000 2.359 30 I HA 0.254 4.425 4.170 0.001 0.000 0.294 30 I C 0.783 176.835 176.117 -0.108 0.000 0.987 30 I CA -0.612 60.566 61.300 -0.204 0.000 1.225 30 I CB 1.011 38.642 38.000 -0.614 0.000 1.366 30 I HN 0.247 nan 8.210 nan 0.000 0.466 31 S N 2.539 118.237 115.700 -0.003 0.000 2.638 31 S HA 0.391 4.862 4.470 0.001 0.000 0.274 31 S C 0.616 175.322 174.600 0.176 0.000 1.157 31 S CA -0.577 57.652 58.200 0.048 0.000 0.826 31 S CB 1.533 64.747 63.200 0.023 0.000 1.139 31 S HN 0.443 nan 8.310 nan 0.000 0.474 32 S N 1.453 117.248 115.700 0.158 0.000 2.423 32 S HA -0.167 4.304 4.470 0.001 0.000 0.238 32 S C 1.997 176.692 174.600 0.158 0.000 1.028 32 S CA 1.820 60.152 58.200 0.221 0.000 1.000 32 S CB -0.774 62.498 63.200 0.120 0.000 0.797 32 S HN 0.986 nan 8.310 nan 0.000 0.487 33 S N 0.471 116.204 115.700 0.055 0.000 2.414 33 S HA 0.445 4.916 4.470 0.001 0.000 0.227 33 S C 1.107 175.621 174.600 -0.143 0.000 1.022 33 S CA 0.452 58.634 58.200 -0.031 0.000 0.958 33 S CB -0.145 63.048 63.200 -0.012 0.000 0.797 33 S HN 0.806 nan 8.310 nan 0.000 0.493 34 G N -0.082 108.640 108.800 -0.130 0.000 2.339 34 G HA2 0.282 4.243 3.960 0.001 0.000 0.275 34 G HA3 0.282 4.243 3.960 0.001 0.000 0.275 34 G C -1.544 173.376 174.900 0.034 0.000 1.323 34 G CA -0.460 44.525 45.100 -0.192 0.000 0.927 34 G HN 0.506 nan 8.290 nan 0.000 0.486 35 V N 2.046 122.026 119.914 0.110 0.000 2.465 35 V HA 0.563 4.684 4.120 0.001 0.000 0.279 35 V C -0.343 175.774 176.094 0.038 0.000 1.045 35 V CA -0.757 61.629 62.300 0.142 0.000 0.938 35 V CB 1.305 33.331 31.823 0.340 0.000 0.986 35 V HN 0.601 nan 8.190 nan 0.000 0.467 36 N N 4.402 123.088 118.700 -0.022 0.000 2.249 36 N HA 0.667 5.408 4.740 0.001 0.000 0.296 36 N C -1.364 174.029 175.510 -0.195 0.000 1.051 36 N CA -0.463 52.525 53.050 -0.103 0.000 0.815 36 N CB 3.078 41.522 38.487 -0.073 0.000 1.487 36 N HN 0.588 nan 8.380 nan 0.000 0.475 37 L N 1.158 122.212 121.223 -0.282 0.000 2.470 37 L HA 0.414 4.755 4.340 0.001 0.000 0.268 37 L C -1.355 175.359 176.870 -0.260 0.000 0.964 37 L CA -0.365 54.242 54.840 -0.388 0.000 0.839 37 L CB 2.145 43.762 42.059 -0.736 0.000 1.276 37 L HN 0.525 nan 8.230 nan 0.000 0.403 38 Q N 3.504 123.183 119.800 -0.201 0.000 2.350 38 Q HA 0.532 4.873 4.340 0.001 0.000 0.255 38 Q C -1.864 174.062 176.000 -0.123 0.000 0.951 38 Q CA -0.234 55.484 55.803 -0.141 0.000 0.751 38 Q CB 1.987 30.663 28.738 -0.104 0.000 1.296 38 Q HN 0.610 nan 8.270 nan 0.000 0.453 39 S N 4.135 119.767 115.700 -0.113 0.000 2.540 39 S HA 0.726 5.197 4.470 0.001 0.000 0.275 39 S C -0.752 173.810 174.600 -0.064 0.000 1.123 39 S CA -0.801 57.346 58.200 -0.088 0.000 0.907 39 S CB 1.237 64.381 63.200 -0.093 0.000 1.081 39 S HN 0.733 nan 8.310 nan 0.000 0.476 40 M N 3.141 122.698 119.600 -0.071 0.000 2.444 40 M HA 0.592 5.073 4.480 0.001 0.000 0.319 40 M C -0.228 176.025 176.300 -0.078 0.000 1.183 40 M CA -0.660 54.602 55.300 -0.063 0.000 1.032 40 M CB 1.018 33.561 32.600 -0.094 0.000 1.569 40 M HN 0.685 nan 8.290 nan 0.000 0.468 41 D N 1.602 121.990 120.400 -0.020 0.000 2.377 41 D HA 0.103 4.744 4.640 0.001 0.000 0.245 41 D C 0.654 176.904 176.300 -0.083 0.000 1.196 41 D CA 0.045 54.047 54.000 0.004 0.000 0.962 41 D CB 0.909 41.797 40.800 0.147 0.000 1.127 41 D HN 0.858 nan 8.370 nan 0.000 0.471 42 S N 0.559 116.252 115.700 -0.012 0.000 2.402 42 S HA -0.182 4.289 4.470 0.001 0.000 0.233 42 S C 1.726 176.428 174.600 0.170 0.000 1.030 42 S CA 1.050 59.270 58.200 0.034 0.000 1.003 42 S CB -0.412 62.822 63.200 0.056 0.000 0.813 42 S HN 0.474 nan 8.310 nan 0.000 0.477 43 S N 0.255 116.076 115.700 0.202 0.000 2.593 43 S HA 0.129 4.600 4.470 0.001 0.000 0.217 43 S C -0.043 174.735 174.600 0.298 0.000 0.966 43 S CA -0.332 58.030 58.200 0.271 0.000 0.914 43 S CB -0.452 62.929 63.200 0.303 0.000 0.776 43 S HN 0.631 nan 8.310 nan 0.000 0.523 44 H N -0.815 118.295 119.070 0.067 0.000 2.713 44 H HA -0.126 4.431 4.556 0.001 0.000 0.311 44 H C 0.467 175.806 175.328 0.019 0.000 1.175 44 H CA 0.533 56.606 56.048 0.041 0.000 1.143 44 H CB -1.657 28.125 29.762 0.033 0.000 1.434 44 H HN 0.262 nan 8.280 nan 0.000 0.418 45 V N -0.507 119.444 119.914 0.061 0.000 3.480 45 V HA 0.037 4.158 4.120 0.001 0.000 0.263 45 V C 0.765 176.847 176.094 -0.019 0.000 1.442 45 V CA 1.123 63.399 62.300 -0.039 0.000 1.053 45 V CB 1.209 32.909 31.823 -0.206 0.000 0.846 45 V HN 0.522 nan 8.190 nan 0.000 0.440 46 S N -0.122 115.615 115.700 0.062 0.000 2.599 46 S HA 0.808 5.278 4.470 0.001 0.000 0.294 46 S C -1.191 173.520 174.600 0.184 0.000 1.094 46 S CA -0.562 57.773 58.200 0.225 0.000 0.931 46 S CB 2.686 66.179 63.200 0.489 0.000 1.093 46 S HN 0.154 nan 8.310 nan 0.000 0.488 47 L N 1.977 123.318 121.223 0.197 0.000 2.408 47 L HA 0.764 5.105 4.340 0.001 0.000 0.268 47 L C -1.478 175.460 176.870 0.114 0.000 0.986 47 L CA -0.832 54.077 54.840 0.115 0.000 0.820 47 L CB 2.013 44.092 42.059 0.034 0.000 1.303 47 L HN 0.765 nan 8.230 nan 0.000 0.411 48 V N 2.300 122.216 119.914 0.004 0.000 2.483 48 V HA 0.589 4.710 4.120 0.001 0.000 0.295 48 V C -0.545 175.475 176.094 -0.124 0.000 1.035 48 V CA -0.635 61.579 62.300 -0.144 0.000 0.896 48 V CB 1.366 33.062 31.823 -0.213 0.000 0.986 48 V HN 0.719 nan 8.190 nan 0.000 0.447 49 Q N 3.456 123.170 119.800 -0.143 0.000 2.303 49 Q HA 0.505 4.846 4.340 0.001 0.000 0.267 49 Q C -1.956 173.970 176.000 -0.123 0.000 1.011 49 Q CA -0.582 55.176 55.803 -0.075 0.000 0.740 49 Q CB 2.132 30.925 28.738 0.091 0.000 1.250 49 Q HN 0.826 nan 8.270 nan 0.000 0.458 50 L N 3.029 124.133 121.223 -0.199 0.000 2.317 50 L HA 0.685 5.026 4.340 0.001 0.000 0.281 50 L C -1.062 175.665 176.870 -0.238 0.000 1.024 50 L CA 0.209 54.910 54.840 -0.231 0.000 0.810 50 L CB 2.154 44.030 42.059 -0.306 0.000 1.240 50 L HN 0.471 nan 8.230 nan 0.000 0.427 51 T N 6.451 120.804 114.554 -0.336 0.000 2.949 51 T HA 0.524 4.875 4.350 0.001 0.000 0.300 51 T C -0.690 173.861 174.700 -0.248 0.000 0.988 51 T CA -0.222 61.673 62.100 -0.340 0.000 0.993 51 T CB 0.744 69.288 68.868 -0.541 0.000 0.984 51 T HN 0.454 nan 8.240 nan 0.000 0.442 52 L N 3.783 124.967 121.223 -0.065 0.000 2.353 52 L HA 0.491 4.832 4.340 0.001 0.000 0.270 52 L C 0.484 177.420 176.870 0.109 0.000 1.003 52 L CA -0.830 54.030 54.840 0.033 0.000 0.862 52 L CB 1.135 43.323 42.059 0.216 0.000 1.221 52 L HN 0.369 nan 8.230 nan 0.000 0.430 53 R N 0.832 121.332 120.500 0.001 0.000 2.537 53 R HA 0.023 4.363 4.340 0.001 0.000 0.280 53 R C 1.514 177.846 176.300 0.053 0.000 1.058 53 R CA 0.237 56.330 56.100 -0.012 0.000 1.057 53 R CB 0.961 31.239 30.300 -0.038 0.000 0.973 53 R HN 0.761 nan 8.270 nan 0.000 0.438 54 S N 2.002 117.610 115.700 -0.153 0.000 2.407 54 S HA -0.230 4.241 4.470 0.001 0.000 0.235 54 S C 1.205 175.829 174.600 0.040 0.000 1.036 54 S CA 1.447 59.411 58.200 -0.395 0.000 1.013 54 S CB -0.140 62.560 63.200 -0.833 0.000 0.820 54 S HN 0.624 nan 8.310 nan 0.000 0.476 55 E N 1.665 121.874 120.200 0.015 0.000 2.333 55 E HA 0.092 4.443 4.350 0.001 0.000 0.198 55 E C 2.031 178.654 176.600 0.039 0.000 1.007 55 E CA 0.862 57.285 56.400 0.038 0.000 0.845 55 E CB -0.870 28.835 29.700 0.010 0.000 0.766 55 E HN 0.715 nan 8.360 nan 0.000 0.507 56 G N -0.621 108.181 108.800 0.004 0.000 2.712 56 G HA2 -0.019 3.942 3.960 0.001 0.000 0.212 56 G HA3 -0.019 3.942 3.960 0.001 0.000 0.212 56 G C -0.014 174.763 174.900 -0.205 0.000 1.142 56 G CA -0.166 44.850 45.100 -0.141 0.000 0.789 56 G HN 0.048 nan 8.290 nan 0.000 0.535 57 F N -0.052 119.918 119.950 0.034 0.000 2.397 57 F HA 0.352 4.880 4.527 0.002 0.000 0.331 57 F C 1.204 177.052 175.800 0.080 0.000 1.090 57 F CA -1.202 56.851 58.000 0.088 0.000 1.065 57 F CB 1.718 40.831 39.000 0.188 0.000 1.184 57 F HN 0.016 nan 8.300 nan 0.000 0.499 58 D N 0.404 120.947 120.400 0.239 0.000 2.117 58 D HA -0.106 4.535 4.640 0.001 0.000 0.197 58 D C 0.166 176.562 176.300 0.160 0.000 0.987 58 D CA 1.476 55.567 54.000 0.152 0.000 0.829 58 D CB 0.208 41.072 40.800 0.108 0.000 0.961 58 D HN 0.427 nan 8.370 nan 0.000 0.460 59 T N -0.808 113.860 114.554 0.190 0.000 2.848 59 T HA 0.400 4.751 4.350 0.001 0.000 0.285 59 T C -1.644 173.158 174.700 0.170 0.000 0.995 59 T CA -0.475 61.704 62.100 0.131 0.000 0.970 59 T CB 1.504 70.400 68.868 0.047 0.000 0.976 59 T HN 0.060 nan 8.240 nan 0.000 0.441 60 Y N 2.660 122.959 120.300 -0.002 0.000 2.362 60 Y HA 0.592 5.144 4.550 0.002 0.000 0.326 60 Y C -0.638 175.249 175.900 -0.022 0.000 1.083 60 Y CA -0.871 57.197 58.100 -0.052 0.000 1.073 60 Y CB 1.195 39.644 38.460 -0.019 0.000 1.211 60 Y HN 0.602 nan 8.280 nan 0.000 0.433 61 R N 5.121 125.354 120.500 -0.445 0.000 2.574 61 R HA 0.756 5.097 4.340 0.001 0.000 0.288 61 R C -2.174 173.956 176.300 -0.284 0.000 1.004 61 R CA -0.540 55.413 56.100 -0.245 0.000 0.895 61 R CB 1.516 31.718 30.300 -0.164 0.000 1.191 61 R HN 0.771 nan 8.270 nan 0.000 0.444 62 C N 5.605 124.847 119.300 -0.096 0.000 3.078 62 C HA 0.331 4.792 4.460 0.001 0.000 0.320 62 C C 0.354 175.356 174.990 0.020 0.000 1.039 62 C CA -0.642 58.374 59.018 -0.003 0.000 1.386 62 C CB 0.357 28.105 27.740 0.014 0.000 1.836 62 C HN 0.997 nan 8.230 nan 0.000 0.514 63 D N 2.242 122.649 120.400 0.013 0.000 2.077 63 D HA 0.089 4.730 4.640 0.001 0.000 0.196 63 D C 1.363 177.670 176.300 0.012 0.000 0.986 63 D CA 1.721 55.727 54.000 0.010 0.000 0.829 63 D CB 0.137 40.939 40.800 0.003 0.000 0.983 63 D HN 0.795 nan 8.370 nan 0.000 0.453 64 R N 0.611 121.116 120.500 0.009 0.000 2.637 64 R HA 0.402 4.742 4.340 0.001 0.000 0.291 64 R C -0.200 176.093 176.300 -0.012 0.000 0.963 64 R CA -0.608 55.493 56.100 0.001 0.000 0.901 64 R CB -0.440 29.861 30.300 0.000 0.000 1.160 64 R HN 0.138 nan 8.270 nan 0.000 0.457 65 N N 1.493 120.184 118.700 -0.016 0.000 2.468 65 N HA 0.203 4.944 4.740 0.001 0.000 0.265 65 N C -0.687 174.796 175.510 -0.045 0.000 1.199 65 N CA 0.130 53.161 53.050 -0.033 0.000 0.928 65 N CB 0.555 39.031 38.487 -0.018 0.000 1.059 65 N HN 0.447 nan 8.380 nan 0.000 0.467 66 L N 1.581 122.754 121.223 -0.083 0.000 2.334 66 L HA 0.650 4.991 4.340 0.001 0.000 0.273 66 L C -0.047 176.792 176.870 -0.052 0.000 1.013 66 L CA -0.821 53.975 54.840 -0.073 0.000 0.816 66 L CB 1.751 43.743 42.059 -0.112 0.000 1.278 66 L HN 0.481 nan 8.230 nan 0.000 0.431 67 A N 4.085 126.895 122.820 -0.017 0.000 2.646 67 A HA 0.670 4.991 4.320 0.001 0.000 0.312 67 A C -0.563 177.042 177.584 0.035 0.000 1.245 67 A CA -0.462 51.581 52.037 0.011 0.000 0.755 67 A CB 0.358 19.361 19.000 0.006 0.000 1.132 67 A HN 0.684 nan 8.150 nan 0.000 0.458 68 M N 2.238 121.881 119.600 0.071 0.000 2.080 68 M HA 0.373 4.854 4.480 0.001 0.000 0.350 68 M C 0.790 177.172 176.300 0.137 0.000 1.173 68 M CA -0.194 55.154 55.300 0.079 0.000 1.052 68 M CB 1.588 34.215 32.600 0.046 0.000 1.577 68 M HN 0.659 nan 8.290 nan 0.000 0.455 69 G N 3.420 112.276 108.800 0.093 0.000 2.396 69 G HA2 0.444 4.405 3.960 0.001 0.000 0.292 69 G HA3 0.444 4.405 3.960 0.001 0.000 0.292 69 G C -0.492 174.471 174.900 0.105 0.000 1.106 69 G CA -0.300 44.861 45.100 0.102 0.000 1.055 69 G HN 0.542 nan 8.290 nan 0.000 0.424 70 V N 3.676 123.694 119.914 0.174 0.000 2.581 70 V HA 0.292 4.413 4.120 0.001 0.000 0.303 70 V C -0.032 176.144 176.094 0.137 0.000 1.041 70 V CA -1.328 61.051 62.300 0.132 0.000 0.907 70 V CB 1.941 33.829 31.823 0.109 0.000 0.994 70 V HN 0.747 nan 8.190 nan 0.000 0.442 71 N N 4.164 122.912 118.700 0.081 0.000 2.437 71 N HA 0.240 4.981 4.740 0.001 0.000 0.243 71 N C 0.862 176.423 175.510 0.085 0.000 1.041 71 N CA -0.169 52.925 53.050 0.074 0.000 0.940 71 N CB 1.215 39.729 38.487 0.046 0.000 1.133 71 N HN 0.679 nan 8.380 nan 0.000 0.506 72 L N 2.273 123.568 121.223 0.120 0.000 2.187 72 L HA -0.161 4.180 4.340 0.001 0.000 0.213 72 L C 1.838 178.759 176.870 0.085 0.000 1.100 72 L CA 1.057 55.980 54.840 0.139 0.000 0.765 72 L CB -0.459 41.694 42.059 0.157 0.000 0.904 72 L HN 0.499 nan 8.230 nan 0.000 0.437 73 T N -1.070 113.519 114.554 0.058 0.000 2.770 73 T HA -0.121 4.229 4.350 0.001 0.000 0.263 73 T C 2.162 176.879 174.700 0.028 0.000 1.039 73 T CA 1.572 63.695 62.100 0.038 0.000 1.142 73 T CB -0.050 68.836 68.868 0.030 0.000 0.868 73 T HN 0.288 nan 8.240 nan 0.000 0.435 74 S N 1.261 116.977 115.700 0.026 0.000 2.368 74 S HA 0.009 4.480 4.470 0.001 0.000 0.225 74 S C 2.043 176.644 174.600 0.002 0.000 1.030 74 S CA 0.960 59.169 58.200 0.014 0.000 0.999 74 S CB -0.369 62.840 63.200 0.015 0.000 0.844 74 S HN 0.373 nan 8.310 nan 0.000 0.459 75 M N 0.934 120.537 119.600 0.005 0.000 2.175 75 M HA -0.082 4.398 4.480 0.001 0.000 0.264 75 M C 2.309 178.609 176.300 -0.001 0.000 1.063 75 M CA 1.082 56.373 55.300 -0.016 0.000 1.119 75 M CB -0.197 32.380 32.600 -0.038 0.000 1.377 75 M HN 0.318 nan 8.290 nan 0.000 0.415 76 S N 0.336 116.048 115.700 0.020 0.000 2.368 76 S HA -0.133 4.338 4.470 0.001 0.000 0.224 76 S C 1.734 176.327 174.600 -0.012 0.000 1.029 76 S CA 1.302 59.512 58.200 0.017 0.000 0.988 76 S CB -0.054 63.166 63.200 0.032 0.000 0.838 76 S HN 0.466 nan 8.310 nan 0.000 0.462 77 K N 0.546 120.937 120.400 -0.014 0.000 2.063 77 K HA -0.049 4.272 4.320 0.001 0.000 0.208 77 K C 2.015 178.571 176.600 -0.073 0.000 1.048 77 K CA 1.622 57.891 56.287 -0.029 0.000 0.928 77 K CB -0.340 32.153 32.500 -0.013 0.000 0.713 77 K HN 0.415 nan 8.250 nan 0.000 0.442 78 I N 1.123 121.639 120.570 -0.090 0.000 2.179 78 I HA -0.290 3.881 4.170 0.001 0.000 0.242 78 I C 2.200 178.260 176.117 -0.095 0.000 1.088 78 I CA 1.231 62.415 61.300 -0.193 0.000 1.357 78 I CB -0.203 37.713 38.000 -0.140 0.000 1.051 78 I HN 0.157 nan 8.210 nan 0.000 0.409 79 L N 0.303 121.509 121.223 -0.027 0.000 2.201 79 L HA -0.167 4.174 4.340 0.001 0.000 0.212 79 L C 2.438 179.192 176.870 -0.193 0.000 1.105 79 L CA 0.832 55.625 54.840 -0.078 0.000 0.775 79 L CB -0.502 41.536 42.059 -0.035 0.000 0.913 79 L HN 0.180 nan 8.230 nan 0.000 0.440 80 K N -0.264 120.061 120.400 -0.124 0.000 2.280 80 K HA -0.109 4.212 4.320 0.001 0.000 0.202 80 K C 1.914 178.435 176.600 -0.131 0.000 1.047 80 K CA 1.018 57.239 56.287 -0.110 0.000 0.942 80 K CB -0.579 31.884 32.500 -0.061 0.000 0.739 80 K HN 0.410 nan 8.250 nan 0.000 0.457 81 C N 0.904 120.113 119.300 -0.153 0.000 2.522 81 C HA 0.204 4.665 4.460 0.001 0.000 0.271 81 C C 1.312 176.206 174.990 -0.159 0.000 1.425 81 C CA -0.661 58.308 59.018 -0.082 0.000 1.751 81 C CB -1.124 26.549 27.740 -0.110 0.000 1.775 81 C HN 0.254 nan 8.230 nan 0.000 0.557 82 A N 0.902 123.389 122.820 -0.554 0.000 2.301 82 A HA 0.585 4.906 4.320 0.001 0.000 0.298 82 A C 0.670 178.030 177.584 -0.373 0.000 1.185 82 A CA 0.155 51.679 52.037 -0.854 0.000 0.830 82 A CB 0.152 18.223 19.000 -1.549 0.000 1.112 82 A HN 0.461 nan 8.150 nan 0.000 0.508 83 G N 1.080 109.744 108.800 -0.227 0.000 2.491 83 G HA2 0.212 4.173 3.960 0.001 0.000 0.242 83 G HA3 0.212 4.173 3.960 0.001 0.000 0.242 83 G C 0.556 175.383 174.900 -0.121 0.000 1.266 83 G CA -0.481 44.547 45.100 -0.120 0.000 0.844 83 G HN 0.802 nan 8.290 nan 0.000 0.571 84 N N 0.575 119.226 118.700 -0.082 0.000 2.430 84 N HA -0.103 4.638 4.740 0.001 0.000 0.186 84 N C 1.134 176.615 175.510 -0.049 0.000 1.032 84 N CA 0.884 53.895 53.050 -0.065 0.000 0.893 84 N CB 0.404 38.864 38.487 -0.045 0.000 0.957 84 N HN 0.583 nan 8.380 nan 0.000 0.442 85 E N 0.506 120.682 120.200 -0.041 0.000 2.489 85 E HA 0.075 4.426 4.350 0.001 0.000 0.204 85 E C -0.295 176.295 176.600 -0.017 0.000 1.006 85 E CA -0.074 56.312 56.400 -0.023 0.000 0.936 85 E CB 0.150 29.843 29.700 -0.012 0.000 1.002 85 E HN 0.246 nan 8.360 nan 0.000 0.488 86 D N 1.095 121.475 120.400 -0.034 0.000 2.419 86 D HA 0.057 4.698 4.640 0.001 0.000 0.236 86 D C 0.085 176.396 176.300 0.018 0.000 1.165 86 D CA 0.290 54.285 54.000 -0.009 0.000 0.882 86 D CB 0.774 41.544 40.800 -0.050 0.000 1.201 86 D HN -0.066 nan 8.370 nan 0.000 0.443 87 I N 2.152 122.760 120.570 0.062 0.000 2.304 87 I HA 0.216 4.387 4.170 0.001 0.000 0.291 87 I C 0.167 176.369 176.117 0.141 0.000 1.018 87 I CA -0.221 61.127 61.300 0.081 0.000 1.260 87 I CB 0.685 38.727 38.000 0.070 0.000 1.390 87 I HN 0.097 nan 8.210 nan 0.000 0.475 88 I N 5.890 126.554 120.570 0.157 0.000 2.353 88 I HA 0.334 4.505 4.170 0.001 0.000 0.293 88 I C -0.147 176.076 176.117 0.178 0.000 0.992 88 I CA -0.259 61.187 61.300 0.244 0.000 1.268 88 I CB 1.252 39.409 38.000 0.263 0.000 1.387 88 I HN 0.499 nan 8.210 nan 0.000 0.478 89 T N 7.163 121.793 114.554 0.127 0.000 2.792 89 T HA 0.569 4.920 4.350 0.001 0.000 0.280 89 T C -0.255 174.420 174.700 -0.041 0.000 0.990 89 T CA -0.550 61.562 62.100 0.020 0.000 0.960 89 T CB 1.192 70.044 68.868 -0.027 0.000 0.939 89 T HN 0.276 nan 8.240 nan 0.000 0.439 90 L N 3.444 124.594 121.223 -0.121 0.000 2.296 90 L HA 0.683 5.023 4.340 0.001 0.000 0.286 90 L C 0.252 176.858 176.870 -0.439 0.000 1.023 90 L CA -0.789 53.946 54.840 -0.176 0.000 0.812 90 L CB 1.469 43.513 42.059 -0.026 0.000 1.223 90 L HN 0.439 nan 8.230 nan 0.000 0.421 91 R N 2.891 123.223 120.500 -0.280 0.000 2.515 91 R HA 0.815 5.156 4.340 0.001 0.000 0.291 91 R C -1.651 174.593 176.300 -0.093 0.000 1.046 91 R CA -0.281 55.642 56.100 -0.294 0.000 0.914 91 R CB 1.975 32.142 30.300 -0.221 0.000 1.191 91 R HN 0.765 nan 8.270 nan 0.000 0.435 92 A N 3.379 126.211 122.820 0.019 0.000 2.539 92 A HA 0.654 4.975 4.320 0.001 0.000 0.296 92 A C -1.410 176.218 177.584 0.074 0.000 1.073 92 A CA -0.838 51.260 52.037 0.101 0.000 0.700 92 A CB 1.851 20.982 19.000 0.219 0.000 1.296 92 A HN 0.641 nan 8.150 nan 0.000 0.405 93 E N 0.373 120.594 120.200 0.035 0.000 2.256 93 E HA 0.541 4.892 4.350 0.001 0.000 0.267 93 E C -0.028 176.582 176.600 0.017 0.000 0.892 93 E CA -0.043 56.368 56.400 0.019 0.000 0.775 93 E CB 1.456 31.154 29.700 -0.002 0.000 1.207 93 E HN 0.831 nan 8.360 nan 0.000 0.420 98 T N -1.667 112.884 114.554 -0.006 0.000 2.865 98 T HA 0.658 5.009 4.350 0.001 0.000 0.294 98 T C -1.535 173.158 174.700 -0.013 0.000 1.119 98 T CA -0.567 61.526 62.100 -0.011 0.000 1.007 98 T CB 2.140 70.998 68.868 -0.016 0.000 1.225 98 T HN 1.006 nan 8.240 nan 0.000 0.515 99 L N 1.626 122.834 121.223 -0.025 0.000 2.333 99 L HA 0.858 5.199 4.340 0.001 0.000 0.280 99 L C -0.342 176.502 176.870 -0.044 0.000 1.004 99 L CA -0.766 54.055 54.840 -0.030 0.000 0.820 99 L CB 1.095 43.115 42.059 -0.064 0.000 1.247 99 L HN 1.102 nan 8.230 nan 0.000 0.416 100 A N 5.765 128.554 122.820 -0.052 0.000 2.276 100 A HA 0.759 5.080 4.320 0.001 0.000 0.316 100 A C -1.240 176.282 177.584 -0.104 0.000 1.229 100 A CA -0.418 51.572 52.037 -0.079 0.000 0.851 100 A CB 0.390 19.337 19.000 -0.088 0.000 1.165 100 A HN 0.643 nan 8.150 nan 0.000 0.513 101 L N 3.024 124.164 121.223 -0.138 0.000 2.325 101 L HA 0.521 4.862 4.340 0.001 0.000 0.281 101 L C -0.530 176.109 176.870 -0.386 0.000 1.004 101 L CA -0.325 54.389 54.840 -0.210 0.000 0.823 101 L CB 1.899 43.831 42.059 -0.213 0.000 1.236 101 L HN 0.396 nan 8.230 nan 0.000 0.415 102 V N 3.659 123.411 119.914 -0.269 0.000 2.409 102 V HA 0.450 4.571 4.120 0.001 0.000 0.291 102 V C -0.709 175.367 176.094 -0.030 0.000 1.020 102 V CA -0.453 61.714 62.300 -0.222 0.000 0.848 102 V CB 1.278 33.035 31.823 -0.110 0.000 0.990 102 V HN 0.342 nan 8.190 nan 0.000 0.430 103 F N 2.607 122.607 119.950 0.083 0.000 2.334 103 F HA 0.487 5.016 4.527 0.004 0.000 0.367 103 F C 0.729 176.557 175.800 0.047 0.000 1.115 103 F CA -1.440 56.604 58.000 0.072 0.000 1.116 103 F CB 0.742 39.806 39.000 0.106 0.000 1.230 103 F HN 0.476 nan 8.300 nan 0.000 0.484 104 E N 2.249 122.576 120.200 0.212 0.000 2.115 104 E HA 0.557 4.908 4.350 0.001 0.000 0.282 104 E C -0.416 176.246 176.600 0.102 0.000 0.987 104 E CA -0.661 55.810 56.400 0.119 0.000 0.797 104 E CB 1.477 31.223 29.700 0.077 0.000 1.086 104 E HN 0.623 nan 8.360 nan 0.000 0.397 105 A N 5.369 128.241 122.820 0.086 0.000 2.362 105 A HA 0.272 4.593 4.320 0.001 0.000 0.276 105 A C -1.454 176.153 177.584 0.039 0.000 1.153 105 A CA -1.175 50.897 52.037 0.059 0.000 0.813 105 A CB 0.250 19.285 19.000 0.058 0.000 1.081 105 A HN 0.463 nan 8.150 nan 0.000 0.507 106 P HA -0.044 nan 4.420 nan 0.000 0.215 106 P C 1.028 178.338 177.300 0.017 0.000 1.157 106 P CA 1.660 64.773 63.100 0.022 0.000 0.856 106 P CB -0.011 31.699 31.700 0.017 0.000 0.786 107 N N -0.797 117.912 118.700 0.015 0.000 2.421 107 N HA 0.357 5.098 4.740 0.001 0.000 0.201 107 N C 0.870 176.388 175.510 0.014 0.000 1.198 107 N CA 0.969 54.026 53.050 0.012 0.000 0.838 107 N CB -0.480 38.012 38.487 0.009 0.000 1.011 107 N HN 0.592 nan 8.380 nan 0.000 0.463 108 Q N -2.575 117.236 119.800 0.018 0.000 2.633 108 Q HA 0.688 5.029 4.340 0.001 0.000 0.289 108 Q C -0.239 175.773 176.000 0.020 0.000 0.940 108 Q CA 0.073 55.887 55.803 0.018 0.000 0.785 108 Q CB -0.375 28.376 28.738 0.021 0.000 1.467 108 Q HN 0.920 nan 8.270 nan 0.000 0.401 109 E N -0.315 119.895 120.200 0.017 0.000 2.304 109 E HA 0.517 4.868 4.350 0.001 0.000 0.212 109 E C 0.391 177.001 176.600 0.017 0.000 1.185 109 E CA 0.401 56.810 56.400 0.015 0.000 1.326 109 E CB -0.656 29.049 29.700 0.009 0.000 1.283 109 E HN 1.267 nan 8.360 nan 0.000 0.440 110 K N -0.015 120.401 120.400 0.027 0.000 2.185 110 K HA 0.730 5.051 4.320 0.001 0.000 0.269 110 K C -0.580 176.047 176.600 0.045 0.000 0.987 110 K CA -0.498 55.810 56.287 0.035 0.000 0.865 110 K CB 1.592 34.120 32.500 0.047 0.000 1.090 110 K HN 0.386 nan 8.250 nan 0.000 0.450 111 V N 2.373 122.306 119.914 0.032 0.000 2.443 111 V HA 0.410 4.531 4.120 0.001 0.000 0.293 111 V C -0.302 175.797 176.094 0.008 0.000 1.021 111 V CA -0.874 61.444 62.300 0.029 0.000 0.848 111 V CB 1.634 33.458 31.823 0.002 0.000 0.998 111 V HN 0.903 nan 8.190 nan 0.000 0.424 112 S N 3.448 119.182 115.700 0.056 0.000 2.480 112 S HA 0.537 5.008 4.470 0.001 0.000 0.286 112 S C -0.718 173.768 174.600 -0.190 0.000 1.180 112 S CA -0.413 57.784 58.200 -0.006 0.000 1.075 112 S CB 1.208 64.621 63.200 0.355 0.000 0.996 112 S HN 0.821 nan 8.310 nan 0.000 0.487 113 D N 2.019 122.173 120.400 -0.409 0.000 2.575 113 D HA 0.338 4.979 4.640 0.001 0.000 0.250 113 D C -1.715 174.245 176.300 -0.565 0.000 1.279 113 D CA -0.326 53.443 54.000 -0.385 0.000 0.925 113 D CB 0.532 41.186 40.800 -0.245 0.000 1.261 113 D HN 0.379 nan 8.370 nan 0.000 0.567 114 Y N 1.283 121.399 120.300 -0.306 0.000 2.393 114 Y HA 0.443 4.992 4.550 -0.001 0.000 0.341 114 Y C 0.268 176.064 175.900 -0.173 0.000 0.988 114 Y CA -0.988 56.983 58.100 -0.216 0.000 1.078 114 Y CB 1.949 40.268 38.460 -0.234 0.000 1.203 114 Y HN 0.204 nan 8.280 nan 0.000 0.453 115 E N 3.810 124.018 120.200 0.013 0.000 2.141 115 E HA 0.330 4.681 4.350 0.001 0.000 0.259 115 E C -1.219 175.388 176.600 0.011 0.000 0.883 115 E CA -0.500 55.891 56.400 -0.014 0.000 0.744 115 E CB 0.834 30.511 29.700 -0.037 0.000 1.150 115 E HN 0.648 nan 8.360 nan 0.000 0.420 116 M N 4.155 123.754 119.600 -0.001 0.000 2.157 116 M HA 0.352 4.833 4.480 0.001 0.000 0.354 116 M C -0.788 175.506 176.300 -0.010 0.000 1.170 116 M CA -0.528 54.770 55.300 -0.003 0.000 1.060 116 M CB 0.512 33.097 32.600 -0.026 0.000 1.615 116 M HN 0.246 nan 8.290 nan 0.000 0.460 117 K N 4.836 125.236 120.400 -0.001 0.000 2.412 117 K HA 0.272 4.593 4.320 0.001 0.000 0.281 117 K C -0.783 175.817 176.600 -0.000 0.000 1.027 117 K CA 0.073 56.360 56.287 0.000 0.000 0.989 117 K CB 0.487 32.990 32.500 0.006 0.000 0.935 117 K HN 0.659 nan 8.250 nan 0.000 0.475 118 L N 3.503 124.727 121.223 0.001 0.000 2.416 118 L HA 0.556 4.897 4.340 0.001 0.000 0.263 118 L C 0.247 177.127 176.870 0.016 0.000 1.065 118 L CA -0.980 53.865 54.840 0.008 0.000 0.798 118 L CB 0.824 42.887 42.059 0.007 0.000 1.267 118 L HN 0.655 nan 8.230 nan 0.000 0.467 119 M N -1.632 117.984 119.600 0.026 0.000 2.618 119 M HA 0.519 5.000 4.480 0.001 0.000 0.281 119 M C -1.760 174.557 176.300 0.029 0.000 1.267 119 M CA -0.885 54.431 55.300 0.026 0.000 0.845 119 M CB 2.302 34.920 32.600 0.030 0.000 1.732 119 M HN 0.197 nan 8.290 nan 0.000 0.461 120 D N 2.655 123.069 120.400 0.024 0.000 2.313 120 D HA 0.458 5.099 4.640 0.001 0.000 0.239 120 D C -1.101 175.214 176.300 0.026 0.000 1.142 120 D CA 0.039 54.053 54.000 0.023 0.000 0.847 120 D CB 1.433 42.244 40.800 0.018 0.000 1.082 120 D HN 0.529 nan 8.370 nan 0.000 0.480 121 L N 3.457 124.698 121.223 0.029 0.000 2.272 121 L HA 0.201 4.542 4.340 0.001 0.000 0.284 121 L C -0.177 176.705 176.870 0.020 0.000 1.045 121 L CA -0.627 54.229 54.840 0.027 0.000 0.842 121 L CB 0.944 43.024 42.059 0.034 0.000 1.224 121 L HN 0.076 nan 8.230 nan 0.000 0.430 122 D N 3.959 124.371 120.400 0.020 0.000 2.524 122 D HA 0.294 4.935 4.640 0.001 0.000 0.222 122 D C -0.073 176.239 176.300 0.019 0.000 1.142 122 D CA 0.110 54.120 54.000 0.017 0.000 0.973 122 D CB 1.032 41.843 40.800 0.018 0.000 1.025 122 D HN 0.048 nan 8.370 nan 0.000 0.519 123 V N -0.259 119.663 119.914 0.014 0.000 3.166 123 V HA 0.347 4.468 4.120 0.001 0.000 0.317 123 V C 0.569 176.668 176.094 0.009 0.000 1.136 123 V CA -1.259 61.048 62.300 0.012 0.000 1.035 123 V CB 2.120 33.942 31.823 -0.002 0.000 1.110 123 V HN 0.184 nan 8.190 nan 0.000 0.450 124 E N 1.369 121.576 120.200 0.012 0.000 2.217 124 E HA 0.119 4.470 4.350 0.001 0.000 0.279 124 E C -0.581 176.013 176.600 -0.010 0.000 1.068 124 E CA -0.212 56.196 56.400 0.014 0.000 0.882 124 E CB 0.472 30.198 29.700 0.043 0.000 1.039 124 E HN 0.537 nan 8.360 nan 0.000 0.418 125 Q N 4.525 124.318 119.800 -0.012 0.000 2.296 125 Q HA 0.304 4.645 4.340 0.001 0.000 0.257 125 Q C -0.605 175.378 176.000 -0.029 0.000 0.942 125 Q CA -0.214 55.574 55.803 -0.026 0.000 0.939 125 Q CB 1.168 29.893 28.738 -0.023 0.000 1.198 125 Q HN 0.527 nan 8.270 nan 0.000 0.429 126 L N 1.005 122.200 121.223 -0.046 0.000 2.365 126 L HA 0.631 4.972 4.340 0.001 0.000 0.273 126 L C 0.387 177.211 176.870 -0.077 0.000 1.000 126 L CA -1.005 53.801 54.840 -0.056 0.000 0.819 126 L CB 1.957 43.979 42.059 -0.062 0.000 1.284 126 L HN 0.577 nan 8.230 nan 0.000 0.418 127 G N 3.113 111.870 108.800 -0.072 0.000 2.335 127 G HA2 0.670 4.630 3.960 0.001 0.000 0.316 127 G HA3 0.670 4.630 3.960 0.001 0.000 0.316 127 G C -0.643 174.195 174.900 -0.102 0.000 1.129 127 G CA -0.399 44.655 45.100 -0.076 0.000 0.899 127 G HN 0.470 nan 8.290 nan 0.000 0.448 128 I N 4.283 124.774 120.570 -0.132 0.000 2.306 128 I HA 0.229 4.400 4.170 0.001 0.000 0.288 128 I C -1.639 174.432 176.117 -0.075 0.000 1.036 128 I CA -1.678 59.522 61.300 -0.167 0.000 1.221 128 I CB 1.685 39.467 38.000 -0.363 0.000 1.385 128 I HN 0.314 nan 8.210 nan 0.000 0.472 129 P HA 0.080 nan 4.420 nan 0.000 0.276 129 P C -0.322 176.981 177.300 0.005 0.000 1.243 129 P CA -0.337 62.749 63.100 -0.022 0.000 0.768 129 P CB 0.888 32.570 31.700 -0.030 0.000 0.856 130 E N 3.431 123.646 120.200 0.024 0.000 2.081 130 E HA -0.000 4.351 4.350 0.001 0.000 0.270 130 E C -0.021 176.584 176.600 0.009 0.000 1.180 130 E CA -0.003 56.431 56.400 0.057 0.000 0.926 130 E CB 0.443 30.177 29.700 0.056 0.000 1.035 130 E HN 0.514 nan 8.360 nan 0.000 0.418 131 Q N 1.558 121.335 119.800 -0.039 0.000 2.293 131 Q HA 0.606 4.947 4.340 0.001 0.000 0.216 131 Q C -0.311 175.549 176.000 -0.233 0.000 1.003 131 Q CA -0.852 54.853 55.803 -0.163 0.000 0.995 131 Q CB 0.414 29.003 28.738 -0.249 0.000 1.172 131 Q HN 0.286 nan 8.270 nan 0.000 0.518 132 E N 0.310 120.348 120.200 -0.269 0.000 2.191 132 E HA 0.444 4.795 4.350 0.001 0.000 0.278 132 E C -1.798 174.606 176.600 -0.328 0.000 0.972 132 E CA -0.723 55.568 56.400 -0.181 0.000 0.804 132 E CB 0.673 30.328 29.700 -0.076 0.000 1.110 132 E HN 0.449 nan 8.360 nan 0.000 0.394 133 Y N 0.803 121.104 120.300 0.001 0.000 2.387 133 Y HA 0.322 4.873 4.550 0.001 0.000 0.330 133 Y C 1.789 177.689 175.900 0.000 0.000 1.133 133 Y CA -0.512 57.591 58.100 0.005 0.000 1.152 133 Y CB 2.430 40.890 38.460 0.000 0.000 1.215 133 Y HN 0.544 nan 8.280 nan 0.000 0.466 134 S N 0.058 115.843 115.700 0.143 0.000 2.419 134 S HA -0.069 4.402 4.470 0.001 0.000 0.233 134 S C 0.050 174.694 174.600 0.072 0.000 1.016 134 S CA 0.774 59.022 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 0.670 120.027 119.300 0.095 0.000 2.686 135 C HA 0.656 5.117 4.460 0.001 0.000 0.318 135 C C -0.608 174.394 174.990 0.019 0.000 1.160 135 C CA -0.850 58.194 59.018 0.042 0.000 1.396 135 C CB 1.628 29.381 27.740 0.021 0.000 1.924 135 C HN 0.098 nan 8.230 nan 0.000 0.471 136 V N 3.919 123.825 119.914 -0.014 0.000 2.419 136 V HA 0.393 4.514 4.120 0.001 0.000 0.287 136 V C -0.441 175.611 176.094 -0.071 0.000 1.017 136 V CA -0.376 61.888 62.300 -0.061 0.000 0.844 136 V CB 1.497 33.292 31.823 -0.047 0.000 1.011 136 V HN 0.676 nan 8.190 nan 0.000 0.429 137 V N 4.816 124.672 119.914 -0.097 0.000 2.407 137 V HA 0.477 4.598 4.120 0.001 0.000 0.278 137 V C 0.176 176.200 176.094 -0.118 0.000 1.037 137 V CA -0.662 61.589 62.300 -0.081 0.000 0.900 137 V CB 1.664 33.456 31.823 -0.051 0.000 0.983 137 V HN 0.776 nan 8.190 nan 0.000 0.459 138 K N 7.132 127.478 120.400 -0.091 0.000 2.274 138 K HA 0.795 5.116 4.320 0.001 0.000 0.262 138 K C -0.862 175.693 176.600 -0.075 0.000 0.961 138 K CA -0.491 55.731 56.287 -0.108 0.000 0.833 138 K CB 1.530 33.978 32.500 -0.086 0.000 1.102 138 K HN 0.905 nan 8.250 nan 0.000 0.436 139 M N 1.726 121.270 119.600 -0.094 0.000 2.721 139 M HA 0.509 4.990 4.480 0.001 0.000 0.271 139 M C -2.873 173.403 176.300 -0.040 0.000 1.259 139 M CA -2.256 53.019 55.300 -0.042 0.000 0.835 139 M CB 2.177 34.779 32.600 0.004 0.000 1.689 139 M HN 0.138 nan 8.290 nan 0.000 0.470 140 P HA 0.130 nan 4.420 nan 0.000 0.267 140 P C 0.410 177.738 177.300 0.046 0.000 1.209 140 P CA 0.022 63.132 63.100 0.015 0.000 0.763 140 P CB 0.872 32.586 31.700 0.023 0.000 0.816 141 S N 2.584 118.319 115.700 0.059 0.000 2.387 141 S HA -0.176 4.295 4.470 0.001 0.000 0.230 141 S C 2.160 176.867 174.600 0.178 0.000 1.035 141 S CA 1.471 59.760 58.200 0.148 0.000 1.014 141 S CB -1.610 61.726 63.200 0.227 0.000 0.836 141 S HN 0.523 nan 8.310 nan 0.000 0.466 142 G N 1.347 110.209 108.800 0.103 0.000 2.402 142 G HA2 -0.174 3.787 3.960 0.001 0.000 0.216 142 G HA3 -0.174 3.787 3.960 0.001 0.000 0.216 142 G C 1.306 176.225 174.900 0.031 0.000 1.162 142 G CA 0.814 45.950 45.100 0.059 0.000 0.777 142 G HN 0.641 nan 8.290 nan 0.000 0.539 143 E N -0.492 119.731 120.200 0.038 0.000 2.058 143 E HA -0.189 4.162 4.350 0.001 0.000 0.194 143 E C 2.053 178.648 176.600 -0.009 0.000 0.997 143 E CA 1.130 57.538 56.400 0.012 0.000 0.801 143 E CB -0.339 29.380 29.700 0.031 0.000 0.746 143 E HN 0.328 nan 8.360 nan 0.000 0.450 144 F N 0.873 120.750 119.950 -0.122 0.000 2.095 144 F HA -0.140 4.388 4.527 0.001 0.000 0.298 144 F C 2.039 177.738 175.800 -0.168 0.000 1.104 144 F CA 1.658 59.547 58.000 -0.186 0.000 1.232 144 F CB -0.733 38.194 39.000 -0.122 0.000 0.987 144 F HN 0.117 nan 8.300 nan 0.000 0.475 145 A N 0.006 122.745 122.820 -0.135 0.000 1.933 145 A HA -0.192 4.129 4.320 0.001 0.000 0.218 145 A C 2.219 179.650 177.584 -0.257 0.000 1.175 145 A CA 1.766 53.675 52.037 -0.213 0.000 0.628 145 A CB -0.712 18.260 19.000 -0.047 0.000 0.814 145 A HN 0.393 nan 8.150 nan 0.000 0.444 146 R N 0.107 120.493 120.500 -0.190 0.000 2.066 146 R HA 0.008 4.349 4.340 0.001 0.000 0.232 146 R C 1.824 177.971 176.300 -0.255 0.000 1.131 146 R CA 1.682 57.676 56.100 -0.178 0.000 0.955 146 R CB -0.720 29.515 30.300 -0.108 0.000 0.851 146 R HN 0.538 nan 8.270 nan 0.000 0.432 147 I N -0.249 120.131 120.570 -0.317 0.000 2.091 147 I HA -0.455 3.716 4.170 0.001 0.000 0.239 147 I C 2.297 178.151 176.117 -0.438 0.000 1.061 147 I CA 1.702 62.765 61.300 -0.395 0.000 1.317 147 I CB -0.405 37.245 38.000 -0.584 0.000 1.031 147 I HN 0.279 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 -0.172 4.289 4.460 0.001 0.000 0.276 148 C C 2.955 177.700 174.990 -0.408 0.000 1.248 148 C CA 0.919 59.626 59.018 -0.518 0.000 1.742 148 C CB -1.281 26.059 27.740 -0.666 0.000 2.017 148 C HN 0.439 nan 8.230 nan 0.000 0.481 149 R N 0.892 121.157 120.500 -0.392 0.000 2.066 149 R HA -0.107 4.234 4.340 0.001 0.000 0.232 149 R C 1.755 177.686 176.300 -0.614 0.000 1.131 149 R CA 1.828 57.687 56.100 -0.402 0.000 0.955 149 R CB -0.291 29.837 30.300 -0.286 0.000 0.851 149 R HN 0.467 nan 8.270 nan 0.000 0.432 150 D N 0.558 120.674 120.400 -0.473 0.000 2.087 150 D HA -0.183 4.458 4.640 0.001 0.000 0.192 150 D C 1.893 177.967 176.300 -0.375 0.000 0.993 150 D CA 1.325 55.067 54.000 -0.431 0.000 0.828 150 D CB -0.325 40.352 40.800 -0.206 0.000 0.968 150 D HN 0.235 nan 8.370 nan 0.000 0.448 151 L N 0.688 121.756 121.223 -0.259 0.000 2.261 151 L HA -0.128 4.213 4.340 0.001 0.000 0.216 151 L C 2.330 179.109 176.870 -0.152 0.000 1.114 151 L CA 0.610 55.358 54.840 -0.154 0.000 0.777 151 L CB -0.320 41.678 42.059 -0.101 0.000 0.910 151 L HN -0.063 nan 8.230 nan 0.000 0.440 152 S N -1.246 114.303 115.700 -0.252 0.000 2.399 152 S HA -0.159 4.312 4.470 0.001 0.000 0.231 152 S C 1.765 176.333 174.600 -0.052 0.000 1.022 152 S CA 0.900 58.989 58.200 -0.185 0.000 0.983 152 S CB -0.329 62.720 63.200 -0.252 0.000 0.803 152 S HN 0.498 nan 8.310 nan 0.000 0.480 153 H N 0.678 119.706 119.070 -0.070 0.000 2.495 153 H HA 0.142 4.699 4.556 0.001 0.000 0.287 153 H C 1.742 177.046 175.328 -0.040 0.000 1.033 153 H CA 0.559 56.574 56.048 -0.054 0.000 1.307 153 H CB -0.090 29.641 29.762 -0.051 0.000 1.401 153 H HN 0.373 nan 8.280 nan 0.000 0.555 154 I N -1.419 119.191 120.570 0.066 0.000 2.729 154 I HA 0.240 4.411 4.170 0.001 0.000 0.256 154 I C 1.423 177.551 176.117 0.017 0.000 1.115 154 I CA 0.753 62.074 61.300 0.034 0.000 1.446 154 I CB -0.544 37.467 38.000 0.019 0.000 1.176 154 I HN 0.146 nan 8.210 nan 0.000 0.446 155 G N 0.058 108.859 108.800 0.002 0.000 2.749 155 G HA2 0.365 4.326 3.960 0.001 0.000 0.300 155 G HA3 0.365 4.326 3.960 0.001 0.000 0.300 155 G C -0.691 174.203 174.900 -0.009 0.000 1.352 155 G CA -0.161 44.940 45.100 0.001 0.000 0.789 155 G HN -0.050 nan 8.290 nan 0.000 0.509 156 D N -0.315 120.085 120.400 0.000 0.000 2.324 156 D HA 0.326 4.967 4.640 0.001 0.000 0.212 156 D C 1.243 177.553 176.300 0.017 0.000 0.984 156 D CA 0.955 54.957 54.000 0.002 0.000 0.885 156 D CB 0.735 41.544 40.800 0.015 0.000 0.996 156 D HN 0.541 nan 8.370 nan 0.000 0.505 157 A N 0.549 123.385 122.820 0.026 0.000 2.337 157 A HA 0.615 4.936 4.320 0.001 0.000 0.331 157 A C -0.842 176.774 177.584 0.052 0.000 1.137 157 A CA -0.580 51.485 52.037 0.047 0.000 0.807 157 A CB 2.147 21.167 19.000 0.034 0.000 1.250 157 A HN -0.038 nan 8.150 nan 0.000 0.468 158 V N 2.304 122.277 119.914 0.097 0.000 2.540 158 V HA 0.562 4.683 4.120 0.001 0.000 0.302 158 V C -0.941 175.230 176.094 0.130 0.000 1.035 158 V CA -0.447 61.934 62.300 0.135 0.000 0.873 158 V CB 1.777 33.718 31.823 0.197 0.000 0.992 158 V HN 0.695 nan 8.190 nan 0.000 0.428 159 V N 8.561 128.529 119.914 0.089 0.000 2.304 159 V HA 0.425 4.546 4.120 0.001 0.000 0.269 159 V C 0.178 176.292 176.094 0.035 0.000 1.036 159 V CA -0.270 62.047 62.300 0.028 0.000 0.840 159 V CB 0.837 32.656 31.823 -0.006 0.000 1.036 159 V HN 0.695 nan 8.190 nan 0.000 0.466 160 I N 3.871 124.470 120.570 0.049 0.000 2.322 160 I HA 0.280 4.451 4.170 0.001 0.000 0.292 160 I C 0.443 176.498 176.117 -0.104 0.000 1.060 160 I CA 0.445 61.704 61.300 -0.068 0.000 1.309 160 I CB 0.873 38.915 38.000 0.069 0.000 1.415 160 I HN 0.461 nan 8.210 nan 0.000 0.492 161 S N 5.613 121.207 115.700 -0.175 0.000 2.438 161 S HA 0.330 4.801 4.470 0.001 0.000 0.316 161 S C -0.666 173.846 174.600 -0.147 0.000 1.084 161 S CA -0.525 57.604 58.200 -0.119 0.000 1.107 161 S CB 1.272 64.420 63.200 -0.088 0.000 0.981 161 S HN 0.701 nan 8.310 nan 0.000 0.466 162 C N 4.145 123.387 119.300 -0.096 0.000 2.322 162 C HA 0.894 5.355 4.460 0.001 0.000 0.324 162 C C 0.411 175.372 174.990 -0.049 0.000 1.284 162 C CA -0.109 58.858 59.018 -0.085 0.000 1.606 162 C CB -0.718 26.983 27.740 -0.066 0.000 2.251 162 C HN 1.016 nan 8.230 nan 0.000 0.502 163 A N 3.777 126.570 122.820 -0.045 0.000 2.504 163 A HA 0.829 5.150 4.320 0.001 0.000 0.285 163 A C 0.778 178.349 177.584 -0.021 0.000 1.261 163 A CA 0.290 52.310 52.037 -0.028 0.000 0.741 163 A CB 0.328 19.313 19.000 -0.026 0.000 1.327 163 A HN 0.998 nan 8.150 nan 0.000 0.441 164 K N -1.144 119.248 120.400 -0.014 0.000 2.057 164 K HA 0.033 4.354 4.320 0.001 0.000 0.206 164 K C 1.822 178.416 176.600 -0.009 0.000 1.050 164 K CA 2.671 58.952 56.287 -0.010 0.000 0.935 164 K CB -1.907 30.589 32.500 -0.007 0.000 0.715 164 K HN 1.072 nan 8.250 nan 0.000 0.439 165 D N -0.280 120.115 120.400 -0.009 0.000 2.088 165 D HA 0.288 4.929 4.640 0.001 0.000 0.191 165 D C 1.384 177.681 176.300 -0.004 0.000 0.992 165 D CA 2.056 56.053 54.000 -0.006 0.000 0.831 165 D CB -0.356 40.441 40.800 -0.005 0.000 0.973 165 D HN 0.908 nan 8.370 nan 0.000 0.447 166 G N -2.613 106.181 108.800 -0.010 0.000 2.570 166 G HA2 0.472 4.432 3.960 0.001 0.000 0.310 166 G HA3 0.472 4.432 3.960 0.001 0.000 0.310 166 G C -1.551 173.329 174.900 -0.034 0.000 1.266 166 G CA 0.461 45.556 45.100 -0.008 0.000 0.825 166 G HN 0.911 nan 8.290 nan 0.000 0.483 167 V N -0.221 119.668 119.914 -0.042 0.000 2.715 167 V HA 0.871 4.992 4.120 0.001 0.000 0.310 167 V C -0.842 175.149 176.094 -0.171 0.000 1.054 167 V CA -0.829 61.384 62.300 -0.145 0.000 0.928 167 V CB 1.820 33.531 31.823 -0.187 0.000 1.007 167 V HN 0.854 nan 8.190 nan 0.000 0.437 168 K N 4.464 124.684 120.400 -0.301 0.000 2.397 168 K HA 0.619 4.940 4.320 0.001 0.000 0.253 168 K C -1.988 174.408 176.600 -0.340 0.000 0.932 168 K CA -0.471 55.703 56.287 -0.187 0.000 0.795 168 K CB 1.586 34.041 32.500 -0.075 0.000 1.159 168 K HN 0.552 nan 8.250 nan 0.000 0.424 169 F N 1.608 121.584 119.950 0.042 0.000 2.467 169 F HA 0.439 4.967 4.527 0.001 0.000 0.336 169 F C -0.228 175.585 175.800 0.022 0.000 1.123 169 F CA -0.564 57.463 58.000 0.046 0.000 0.964 169 F CB 2.301 41.330 39.000 0.048 0.000 1.136 169 F HN 0.314 nan 8.300 nan 0.000 0.447 170 S N 1.619 117.420 115.700 0.167 0.000 2.548 170 S HA 0.952 5.423 4.470 0.001 0.000 0.286 170 S C -0.941 173.703 174.600 0.073 0.000 1.098 170 S CA -0.912 57.345 58.200 0.094 0.000 0.930 170 S CB 2.102 65.332 63.200 0.050 0.000 1.070 170 S HN 0.813 nan 8.310 nan 0.000 0.480 171 A N 1.310 124.157 122.820 0.045 0.000 2.539 171 A HA 0.917 5.238 4.320 0.001 0.000 0.296 171 A C -0.853 176.743 177.584 0.019 0.000 1.073 171 A CA -0.734 51.319 52.037 0.028 0.000 0.700 171 A CB 1.713 20.721 19.000 0.014 0.000 1.296 171 A HN 0.644 nan 8.150 nan 0.000 0.405 172 S N -0.840 114.869 115.700 0.014 0.000 2.549 172 S HA 0.910 5.381 4.470 0.001 0.000 0.280 172 S C 0.029 174.635 174.600 0.010 0.000 1.109 172 S CA -0.013 58.194 58.200 0.011 0.000 0.905 172 S CB 1.992 65.198 63.200 0.009 0.000 1.081 172 S HN 1.800 nan 8.310 nan 0.000 0.477 173 G N 0.542 109.348 108.800 0.009 0.000 2.706 173 G HA2 0.472 4.433 3.960 0.001 0.000 0.307 173 G HA3 0.472 4.433 3.960 0.001 0.000 0.307 173 G C -0.352 174.552 174.900 0.007 0.000 1.307 173 G CA -0.636 44.469 45.100 0.008 0.000 0.790 173 G HN 0.566 nan 8.290 nan 0.000 0.503 174 E N -0.665 119.538 120.200 0.006 0.000 2.204 174 E HA -0.091 4.260 4.350 0.001 0.000 0.194 174 E C 2.430 179.032 176.600 0.003 0.000 0.989 174 E CA 1.303 57.705 56.400 0.004 0.000 0.824 174 E CB -0.163 29.538 29.700 0.002 0.000 0.756 174 E HN 0.384 nan 8.360 nan 0.000 0.477 175 L N -2.992 118.234 121.223 0.005 0.000 2.341 175 L HA 0.331 4.672 4.340 0.001 0.000 0.214 175 L C 1.078 177.951 176.870 0.005 0.000 1.115 175 L CA 0.947 55.789 54.840 0.004 0.000 0.820 175 L CB -0.085 41.976 42.059 0.003 0.000 0.944 175 L HN 0.041 nan 8.230 nan 0.000 0.452 176 G N -0.077 108.728 108.800 0.007 0.000 2.347 176 G HA2 0.066 4.027 3.960 0.001 0.000 0.224 176 G HA3 0.066 4.027 3.960 0.001 0.000 0.224 176 G C -1.689 173.217 174.900 0.010 0.000 1.318 176 G CA -0.220 44.884 45.100 0.008 0.000 1.016 176 G HN 0.554 nan 8.290 nan 0.000 0.469 177 N N 0.078 118.784 118.700 0.011 0.000 2.321 177 N HA 0.681 5.422 4.740 0.001 0.000 0.290 177 N C -0.279 175.241 175.510 0.016 0.000 1.212 177 N CA -0.036 53.022 53.050 0.013 0.000 0.767 177 N CB 2.199 40.693 38.487 0.012 0.000 1.494 177 N HN 1.358 nan 8.380 nan 0.000 0.479 178 G N -0.220 108.591 108.800 0.020 0.000 2.524 178 G HA2 0.451 4.412 3.960 0.001 0.000 0.310 178 G HA3 0.451 4.412 3.960 0.001 0.000 0.310 178 G C -1.443 173.478 174.900 0.034 0.000 1.279 178 G CA -0.492 44.622 45.100 0.023 0.000 0.974 178 G HN 0.631 nan 8.290 nan 0.000 0.484 179 N N 0.259 118.983 118.700 0.039 0.000 2.500 179 N HA 0.424 5.165 4.740 0.001 0.000 0.291 179 N C -1.184 174.367 175.510 0.069 0.000 1.092 179 N CA -0.514 52.569 53.050 0.055 0.000 0.890 179 N CB 1.422 39.932 38.487 0.039 0.000 1.466 179 N HN 0.371 nan 8.380 nan 0.000 0.507 180 I N 1.859 122.499 120.570 0.117 0.000 2.354 180 I HA 0.326 4.497 4.170 0.001 0.000 0.286 180 I C -0.142 176.086 176.117 0.186 0.000 1.007 180 I CA -0.899 60.482 61.300 0.135 0.000 1.167 180 I CB 1.415 39.483 38.000 0.113 0.000 1.320 180 I HN 0.209 nan 8.210 nan 0.000 0.458 181 K N 7.641 128.111 120.400 0.118 0.000 2.293 181 K HA 0.566 4.887 4.320 0.001 0.000 0.267 181 K C -1.299 175.361 176.600 0.100 0.000 1.010 181 K CA -0.183 56.162 56.287 0.096 0.000 0.875 181 K CB 0.695 33.225 32.500 0.051 0.000 1.106 181 K HN 0.555 nan 8.250 nan 0.000 0.450 182 L N 3.011 124.309 121.223 0.124 0.000 2.309 182 L HA 0.470 4.811 4.340 0.001 0.000 0.282 182 L C -0.221 176.686 176.870 0.063 0.000 1.036 182 L CA -0.756 54.151 54.840 0.111 0.000 0.806 182 L CB 1.945 44.111 42.059 0.179 0.000 1.220 182 L HN 0.645 nan 8.230 nan 0.000 0.429 183 S N 1.470 117.198 115.700 0.047 0.000 2.593 183 S HA 0.370 4.841 4.470 0.001 0.000 0.297 183 S C -0.253 174.362 174.600 0.024 0.000 1.112 183 S CA -0.777 57.440 58.200 0.028 0.000 1.043 183 S CB 2.014 65.227 63.200 0.022 0.000 1.054 183 S HN 0.509 nan 8.310 nan 0.000 0.516 195 V N 2.582 122.500 119.914 0.007 0.000 2.407 195 V HA 0.784 4.905 4.120 0.001 0.000 0.291 195 V C 0.127 176.222 176.094 0.001 0.000 1.018 195 V CA 0.151 62.456 62.300 0.010 0.000 0.842 195 V CB 1.693 33.535 31.823 0.032 0.000 0.996 195 V HN 1.295 nan 8.190 nan 0.000 0.426 196 T N 2.891 117.439 114.554 -0.010 0.000 2.876 196 T HA 0.834 5.185 4.350 0.001 0.000 0.289 196 T C -0.816 173.871 174.700 -0.021 0.000 1.014 196 T CA -0.601 61.490 62.100 -0.015 0.000 0.986 196 T CB 1.883 70.740 68.868 -0.019 0.000 1.021 196 T HN 0.333 nan 8.240 nan 0.000 0.458 197 I N 1.492 122.052 120.570 -0.017 0.000 2.439 197 I HA 0.559 4.730 4.170 0.001 0.000 0.285 197 I C 0.492 176.600 176.117 -0.016 0.000 1.021 197 I CA -0.875 60.413 61.300 -0.020 0.000 1.091 197 I CB 1.679 39.669 38.000 -0.017 0.000 1.242 197 I HN 0.965 nan 8.210 nan 0.000 0.439 198 E N 7.684 127.874 120.200 -0.017 0.000 2.360 198 E HA 0.314 4.665 4.350 0.001 0.000 0.253 198 E C -0.245 176.355 176.600 0.001 0.000 1.189 198 E CA -0.473 55.922 56.400 -0.008 0.000 1.252 198 E CB 0.870 30.564 29.700 -0.009 0.000 1.408 198 E HN 0.649 nan 8.360 nan 0.000 0.464 199 M N 1.545 121.144 119.600 -0.000 0.000 2.180 199 M HA 0.298 4.779 4.480 0.001 0.000 0.358 199 M C -0.385 175.920 176.300 0.007 0.000 1.233 199 M CA -0.149 55.154 55.300 0.005 0.000 1.114 199 M CB 0.920 33.519 32.600 -0.002 0.000 1.594 199 M HN 0.328 nan 8.290 nan 0.000 0.467 200 N N 2.839 121.547 118.700 0.014 0.000 2.511 200 N HA 0.139 4.879 4.740 0.001 0.000 0.190 200 N C -0.654 174.860 175.510 0.008 0.000 1.037 200 N CA 0.717 53.773 53.050 0.010 0.000 0.895 200 N CB 0.489 38.983 38.487 0.013 0.000 1.149 200 N HN 0.677 nan 8.380 nan 0.000 0.437 201 E N 0.639 120.846 120.200 0.012 0.000 2.288 201 E HA 0.432 4.783 4.350 0.001 0.000 0.268 201 E C -2.728 173.877 176.600 0.009 0.000 0.885 201 E CA -2.042 54.363 56.400 0.008 0.000 0.767 201 E CB 2.364 32.070 29.700 0.010 0.000 1.220 201 E HN -0.022 nan 8.360 nan 0.000 0.427 202 P HA 0.079 nan 4.420 nan 0.000 0.271 202 P C -0.946 176.355 177.300 0.002 0.000 1.216 202 P CA -0.237 62.861 63.100 -0.003 0.000 0.776 202 P CB 0.640 32.335 31.700 -0.009 0.000 0.881 203 V N 2.891 122.806 119.914 0.001 0.000 2.823 203 V HA 0.550 4.671 4.120 0.001 0.000 0.312 203 V C -0.309 175.781 176.094 -0.007 0.000 1.072 203 V CA -0.626 61.681 62.300 0.012 0.000 0.937 203 V CB 1.896 33.746 31.823 0.045 0.000 1.013 203 V HN 0.470 nan 8.190 nan 0.000 0.430 204 Q N 2.758 122.551 119.800 -0.012 0.000 2.295 204 Q HA 0.732 5.073 4.340 0.001 0.000 0.259 204 Q C -2.105 173.860 176.000 -0.058 0.000 0.966 204 Q CA -0.387 55.395 55.803 -0.035 0.000 0.763 204 Q CB 1.908 30.622 28.738 -0.039 0.000 1.283 204 Q HN 0.766 nan 8.270 nan 0.000 0.445 205 L N 1.625 122.793 121.223 -0.091 0.000 2.371 205 L HA 0.658 4.999 4.340 0.001 0.000 0.262 205 L C -0.594 176.006 176.870 -0.450 0.000 1.006 205 L CA -0.767 53.904 54.840 -0.282 0.000 0.818 205 L CB 2.772 44.659 42.059 -0.287 0.000 1.354 205 L HN 0.488 nan 8.230 nan 0.000 0.415 206 T N 1.424 115.599 114.554 -0.631 0.000 2.779 206 T HA 0.707 5.058 4.350 0.001 0.000 0.280 206 T C -0.995 173.280 174.700 -0.709 0.000 0.987 206 T CA -0.249 61.574 62.100 -0.462 0.000 0.966 206 T CB 0.603 69.340 68.868 -0.219 0.000 0.933 206 T HN 0.112 nan 8.240 nan 0.000 0.442 207 F N 0.946 120.936 119.950 0.066 0.000 2.576 207 F HA 0.656 5.184 4.527 0.002 0.000 0.313 207 F C 0.330 176.164 175.800 0.057 0.000 1.078 207 F CA -1.530 56.512 58.000 0.071 0.000 0.921 207 F CB 1.310 40.371 39.000 0.102 0.000 1.232 207 F HN 0.601 nan 8.300 nan 0.000 0.459 208 A N 2.849 125.826 122.820 0.263 0.000 2.451 208 A HA 0.375 4.696 4.320 0.001 0.000 0.266 208 A C 0.921 178.584 177.584 0.131 0.000 1.119 208 A CA -0.185 51.969 52.037 0.194 0.000 0.786 208 A CB -0.091 19.077 19.000 0.280 0.000 1.061 208 A HN 0.967 nan 8.150 nan 0.000 0.503 209 L N 2.298 123.539 121.223 0.030 0.000 2.131 209 L HA -0.168 4.172 4.340 0.001 0.000 0.210 209 L C 2.694 179.435 176.870 -0.215 0.000 1.092 209 L CA 1.630 56.412 54.840 -0.096 0.000 0.759 209 L CB -0.406 41.582 42.059 -0.119 0.000 0.903 209 L HN 0.939 nan 8.230 nan 0.000 0.435 210 R N -0.465 119.921 120.500 -0.189 0.000 2.113 210 R HA -0.255 4.086 4.340 0.001 0.000 0.244 210 R C 2.309 178.211 176.300 -0.664 0.000 1.142 210 R CA 2.248 58.101 56.100 -0.413 0.000 0.953 210 R CB -0.402 29.728 30.300 -0.283 0.000 0.860 210 R HN 0.301 nan 8.270 nan 0.000 0.438 211 Y N 0.246 120.378 120.300 -0.280 0.000 2.220 211 Y HA -0.081 4.470 4.550 0.001 0.000 0.291 211 Y C 2.223 177.520 175.900 -1.004 0.000 1.129 211 Y CA 0.933 58.815 58.100 -0.364 0.000 1.161 211 Y CB -0.163 38.157 38.460 -0.233 0.000 0.997 211 Y HN 0.025 nan 8.280 nan 0.000 0.522 212 L N 0.011 120.835 121.223 -0.665 0.000 2.079 212 L HA -0.272 4.069 4.340 0.001 0.000 0.210 212 L C 1.816 178.406 176.870 -0.467 0.000 1.081 212 L CA 1.202 55.677 54.840 -0.608 0.000 0.752 212 L CB -0.509 41.380 42.059 -0.284 0.000 0.896 212 L HN 0.319 nan 8.230 nan 0.000 0.433 213 N N -0.534 117.871 118.700 -0.491 0.000 2.453 213 N HA -0.121 4.620 4.740 0.001 0.000 0.183 213 N C 1.623 176.895 175.510 -0.397 0.000 1.041 213 N CA 1.109 53.886 53.050 -0.455 0.000 0.900 213 N CB -0.048 38.139 38.487 -0.500 0.000 0.961 213 N HN 0.237 nan 8.380 nan 0.000 0.443 214 F N 0.037 119.828 119.950 -0.264 0.000 2.270 214 F HA 0.082 4.611 4.527 0.003 0.000 0.295 214 F C 1.840 177.593 175.800 -0.078 0.000 1.087 214 F CA 0.249 58.169 58.000 -0.132 0.000 1.365 214 F CB -0.570 38.384 39.000 -0.077 0.000 1.056 214 F HN -0.099 nan 8.300 nan 0.000 0.506 215 F N 0.612 120.413 119.950 -0.248 0.000 2.134 215 F HA -0.158 4.370 4.527 0.001 0.000 0.299 215 F C 2.782 178.312 175.800 -0.450 0.000 1.097 215 F CA 1.485 58.992 58.000 -0.823 0.000 1.264 215 F CB -2.264 36.369 39.000 -0.611 0.000 1.001 215 F HN 0.018 nan 8.300 nan 0.000 0.479 216 T N -1.960 112.607 114.554 0.022 0.000 3.139 216 T HA -0.134 4.217 4.350 0.001 0.000 0.267 216 T C 1.524 176.189 174.700 -0.057 0.000 1.164 216 T CA 0.754 62.881 62.100 0.044 0.000 1.075 216 T CB -0.560 68.294 68.868 -0.024 0.000 0.904 216 T HN 0.258 nan 8.240 nan 0.000 0.540 217 K N 0.733 121.090 120.400 -0.072 0.000 2.432 217 K HA 0.305 4.626 4.320 0.001 0.000 0.196 217 K C 2.212 178.759 176.600 -0.088 0.000 1.038 217 K CA 0.636 56.901 56.287 -0.038 0.000 0.986 217 K CB -0.061 32.463 32.500 0.041 0.000 0.782 217 K HN 0.471 nan 8.250 nan 0.000 0.485 218 A N 0.785 123.456 122.820 -0.247 0.000 2.238 218 A HA -0.001 4.320 4.320 0.001 0.000 0.208 218 A C 1.729 179.032 177.584 -0.468 0.000 1.177 218 A CA 0.612 52.405 52.037 -0.408 0.000 0.804 218 A CB -0.434 18.179 19.000 -0.644 0.000 0.823 218 A HN 0.110 nan 8.150 nan 0.000 0.482 219 T N 1.678 116.096 114.554 -0.226 0.000 2.699 219 T HA -0.116 4.235 4.350 0.001 0.000 0.268 219 T C -0.348 174.388 174.700 0.060 0.000 1.036 219 T CA 2.105 64.235 62.100 0.050 0.000 1.147 219 T CB -1.039 67.892 68.868 0.105 0.000 0.862 219 T HN 0.437 nan 8.240 nan 0.000 0.446 220 P HA 0.094 nan 4.420 nan 0.000 0.228 220 P C 1.240 178.560 177.300 0.033 0.000 1.151 220 P CA 0.618 63.732 63.100 0.023 0.000 0.770 220 P CB -0.213 31.490 31.700 0.005 0.000 0.786 221 L N -2.232 119.012 121.223 0.035 0.000 2.217 221 L HA 0.008 4.349 4.340 0.001 0.000 0.211 221 L C 1.126 178.058 176.870 0.103 0.000 1.107 221 L CA 0.812 55.685 54.840 0.056 0.000 0.783 221 L CB -0.110 41.976 42.059 0.046 0.000 0.919 221 L HN -0.018 nan 8.230 nan 0.000 0.442 222 S N -2.143 113.654 115.700 0.163 0.000 2.541 222 S HA 0.230 4.701 4.470 0.001 0.000 0.271 222 S C 0.713 175.390 174.600 0.128 0.000 1.133 222 S CA -0.198 58.092 58.200 0.150 0.000 0.876 222 S CB 1.685 65.000 63.200 0.192 0.000 1.105 222 S HN 0.150 nan 8.310 nan 0.000 0.470 223 S N 1.690 117.433 115.700 0.072 0.000 2.489 223 S HA 0.135 4.606 4.470 0.001 0.000 0.228 223 S C 0.828 175.451 174.600 0.038 0.000 0.995 223 S CA 0.848 59.079 58.200 0.052 0.000 0.934 223 S CB -0.653 62.565 63.200 0.030 0.000 0.771 223 S HN 1.067 nan 8.310 nan 0.000 0.522 224 T N -1.434 113.130 114.554 0.017 0.000 2.916 224 T HA 0.765 5.116 4.350 0.001 0.000 0.292 224 T C -0.925 173.691 174.700 -0.141 0.000 1.055 224 T CA -0.747 61.326 62.100 -0.044 0.000 1.009 224 T CB 1.756 70.592 68.868 -0.053 0.000 1.118 224 T HN 0.237 nan 8.240 nan 0.000 0.497 225 V N 1.281 121.042 119.914 -0.255 0.000 3.007 225 V HA 0.868 4.989 4.120 0.001 0.000 0.311 225 V C -0.836 175.002 176.094 -0.426 0.000 1.120 225 V CA -0.202 61.787 62.300 -0.518 0.000 0.980 225 V CB 2.400 33.805 31.823 -0.697 0.000 1.033 225 V HN 1.482 nan 8.190 nan 0.000 0.429 226 T N 4.451 118.728 114.554 -0.462 0.000 2.848 226 T HA 0.718 5.069 4.350 0.001 0.000 0.285 226 T C -1.040 173.414 174.700 -0.410 0.000 0.995 226 T CA -0.596 61.289 62.100 -0.358 0.000 0.970 226 T CB 1.169 69.876 68.868 -0.268 0.000 0.976 226 T HN 0.602 nan 8.240 nan 0.000 0.441 227 L N 2.941 123.950 121.223 -0.357 0.000 2.294 227 L HA 0.550 4.890 4.340 0.001 0.000 0.283 227 L C 0.068 176.763 176.870 -0.291 0.000 1.015 227 L CA -0.860 53.777 54.840 -0.338 0.000 0.831 227 L CB 1.748 43.640 42.059 -0.278 0.000 1.217 227 L HN 0.656 nan 8.230 nan 0.000 0.420 228 S N 4.776 120.229 115.700 -0.413 0.000 2.429 228 S HA 0.704 5.175 4.470 0.001 0.000 0.302 228 S C -0.265 174.055 174.600 -0.467 0.000 1.115 228 S CA -0.522 57.347 58.200 -0.552 0.000 1.095 228 S CB 1.053 63.631 63.200 -1.038 0.000 0.987 228 S HN 0.499 nan 8.310 nan 0.000 0.474 229 M N 2.475 122.012 119.600 -0.105 0.000 2.395 229 M HA 0.476 4.957 4.480 0.001 0.000 0.307 229 M C -0.542 175.939 176.300 0.303 0.000 1.091 229 M CA -0.294 55.088 55.300 0.136 0.000 0.919 229 M CB 2.332 35.009 32.600 0.129 0.000 1.662 229 M HN 0.476 nan 8.290 nan 0.000 0.440 230 S N 1.178 117.094 115.700 0.360 0.000 2.540 230 S HA 0.766 5.237 4.470 0.001 0.000 0.275 230 S C -0.772 173.930 174.600 0.171 0.000 1.123 230 S CA -0.772 57.565 58.200 0.228 0.000 0.907 230 S CB 1.957 65.252 63.200 0.159 0.000 1.081 230 S HN 0.774 nan 8.310 nan 0.000 0.476 231 A N 1.958 124.837 122.820 0.099 0.000 2.498 231 A HA 0.471 4.792 4.320 0.001 0.000 0.239 231 A C 1.147 178.771 177.584 0.067 0.000 1.068 231 A CA 1.016 53.094 52.037 0.069 0.000 0.766 231 A CB -1.111 17.910 19.000 0.034 0.000 1.003 231 A HN 1.857 nan 8.150 nan 0.000 0.497 232 D N -1.222 119.212 120.400 0.057 0.000 2.983 232 D HA 0.062 4.703 4.640 0.001 0.000 0.225 232 D C 0.517 176.869 176.300 0.086 0.000 1.174 232 D CA 1.974 56.005 54.000 0.053 0.000 0.831 232 D CB -2.531 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 -5.130 114.868 119.914 0.140 0.000 3.001 233 V HA 0.927 5.048 4.120 0.001 0.000 0.314 233 V C -2.735 173.524 176.094 0.274 0.000 1.099 233 V CA -2.189 60.218 62.300 0.179 0.000 0.989 233 V CB 2.170 34.088 31.823 0.159 0.000 1.040 233 V HN 0.092 nan 8.190 nan 0.000 0.434 234 P HA 0.285 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 -0.177 63.118 63.100 0.325 0.000 0.780 234 P CB 0.410 32.293 31.700 0.305 0.000 0.898 235 L N 3.480 124.776 121.223 0.121 0.000 2.436 235 L HA 0.324 4.665 4.340 0.001 0.000 0.265 235 L C -0.912 175.829 176.870 -0.215 0.000 1.168 235 L CA -0.047 54.694 54.840 -0.165 0.000 0.815 235 L CB 0.757 42.361 42.059 -0.759 0.000 1.109 235 L HN 0.077 nan 8.230 nan 0.000 0.462 236 V N 4.931 124.607 119.914 -0.397 0.000 2.407 236 V HA 0.441 4.561 4.120 0.001 0.000 0.291 236 V C -0.509 175.310 176.094 -0.458 0.000 1.018 236 V CA -0.720 61.227 62.300 -0.589 0.000 0.842 236 V CB 1.417 32.788 31.823 -0.753 0.000 0.996 236 V HN 0.522 nan 8.190 nan 0.000 0.426 237 V N 4.290 123.987 119.914 -0.361 0.000 2.313 237 V HA 0.449 4.570 4.120 0.001 0.000 0.278 237 V C -0.006 175.973 176.094 -0.191 0.000 1.017 237 V CA -0.387 61.764 62.300 -0.247 0.000 0.823 237 V CB 1.395 33.228 31.823 0.018 0.000 1.010 237 V HN 0.987 nan 8.190 nan 0.000 0.443 238 E N 3.911 123.917 120.200 -0.323 0.000 2.183 238 E HA 0.526 4.877 4.350 0.001 0.000 0.271 238 E C -1.843 174.574 176.600 -0.306 0.000 0.919 238 E CA -0.689 55.571 56.400 -0.233 0.000 0.781 238 E CB 1.522 31.049 29.700 -0.289 0.000 1.140 238 E HN 0.618 nan 8.360 nan 0.000 0.402 239 Y N 3.195 123.483 120.300 -0.019 0.000 2.345 239 Y HA 0.272 4.823 4.550 0.002 0.000 0.331 239 Y C -0.100 175.818 175.900 0.029 0.000 0.959 239 Y CA -1.026 57.087 58.100 0.022 0.000 1.204 239 Y CB 1.309 39.822 38.460 0.087 0.000 1.135 239 Y HN 0.213 nan 8.280 nan 0.000 0.477 240 K N 4.623 125.087 120.400 0.107 0.000 2.339 240 K HA 0.245 4.566 4.320 0.001 0.000 0.286 240 K C 0.710 177.368 176.600 0.097 0.000 1.050 240 K CA 0.044 56.390 56.287 0.097 0.000 0.956 240 K CB 1.632 34.155 32.500 0.039 0.000 0.990 240 K HN 0.756 nan 8.250 nan 0.000 0.475 241 I N 1.269 121.885 120.570 0.076 0.000 2.087 241 I HA -0.209 3.962 4.170 0.001 0.000 0.231 241 I C 0.785 176.911 176.117 0.015 0.000 1.058 241 I CA 1.324 62.646 61.300 0.037 0.000 1.328 241 I CB 0.064 38.064 38.000 0.001 0.000 1.079 241 I HN 0.663 nan 8.210 nan 0.000 0.397 242 A N -0.062 122.752 122.820 -0.009 0.000 3.134 242 A HA 0.199 4.520 4.320 0.001 0.000 0.237 242 A C -0.055 177.514 177.584 -0.026 0.000 1.233 242 A CA -0.372 51.656 52.037 -0.015 0.000 1.112 242 A CB -0.340 18.645 19.000 -0.025 0.000 1.365 242 A HN 0.474 nan 8.150 nan 0.000 0.796 243 D N -0.996 119.397 120.400 -0.013 0.000 3.006 243 D HA -0.297 4.344 4.640 0.001 0.000 0.208 243 D C 1.008 177.289 176.300 -0.030 0.000 1.116 243 D CA 2.027 56.019 54.000 -0.013 0.000 0.998 243 D CB -1.037 39.757 40.800 -0.011 0.000 1.124 243 D HN 0.759 nan 8.370 nan 0.000 0.413 244 M N -0.056 119.509 119.600 -0.057 0.000 2.248 244 M HA 0.159 4.640 4.480 0.001 0.000 0.265 244 M C 1.161 177.405 176.300 -0.093 0.000 1.079 244 M CA 2.407 57.645 55.300 -0.103 0.000 1.150 244 M CB 0.410 32.910 32.600 -0.166 0.000 1.366 244 M HN 0.217 nan 8.290 nan 0.000 0.433 245 G N -1.378 107.378 108.800 -0.075 0.000 2.498 245 G HA2 0.254 4.215 3.960 0.001 0.000 0.181 245 G HA3 0.254 4.215 3.960 0.001 0.000 0.181 245 G C -1.526 173.348 174.900 -0.044 0.000 1.169 245 G CA -0.214 44.812 45.100 -0.122 0.000 0.992 245 G HN 0.613 nan 8.290 nan 0.000 0.490 246 H N -1.779 117.275 119.070 -0.026 0.000 2.932 246 H HA 0.733 5.290 4.556 0.002 0.000 0.307 246 H C -2.286 173.012 175.328 -0.050 0.000 1.391 246 H CA -0.848 55.186 56.048 -0.024 0.000 1.130 246 H CB 1.766 31.509 29.762 -0.032 0.000 1.836 246 H HN 1.061 nan 8.280 nan 0.000 0.522 247 L N 1.439 122.775 121.223 0.189 0.000 2.441 247 L HA 0.438 4.779 4.340 0.001 0.000 0.270 247 L C -1.201 175.643 176.870 -0.043 0.000 0.973 247 L CA -0.284 54.554 54.840 -0.004 0.000 0.842 247 L CB 1.641 43.651 42.059 -0.082 0.000 1.239 247 L HN 0.617 nan 8.230 nan 0.000 0.406 248 K N 4.696 124.999 120.400 -0.162 0.000 2.221 248 K HA 0.548 4.868 4.320 0.001 0.000 0.258 248 K C -1.708 174.607 176.600 -0.475 0.000 0.944 248 K CA -0.574 55.550 56.287 -0.272 0.000 0.823 248 K CB 1.960 34.322 32.500 -0.230 0.000 1.113 248 K HN 0.427 nan 8.250 nan 0.000 0.431 249 Y N 1.579 121.597 120.300 -0.470 0.000 2.328 249 Y HA 0.298 4.849 4.550 0.001 0.000 0.336 249 Y C -0.768 174.716 175.900 -0.694 0.000 0.960 249 Y CA -0.824 56.855 58.100 -0.703 0.000 1.134 249 Y CB 1.119 38.715 38.460 -1.441 0.000 1.166 249 Y HN 0.425 nan 8.280 nan 0.000 0.464 250 Y N 3.588 123.795 120.300 -0.155 0.000 2.360 250 Y HA 0.564 5.115 4.550 0.001 0.000 0.337 250 Y C -0.693 175.278 175.900 0.118 0.000 1.039 250 Y CA -1.029 57.058 58.100 -0.023 0.000 1.109 250 Y CB 1.534 39.995 38.460 0.003 0.000 1.201 250 Y HN 0.439 nan 8.280 nan 0.000 0.458 251 L N 3.136 124.531 121.223 0.286 0.000 2.376 251 L HA 0.799 5.140 4.340 0.001 0.000 0.275 251 L C -0.387 176.644 176.870 0.269 0.000 0.987 251 L CA -0.914 54.111 54.840 0.308 0.000 0.828 251 L CB 1.147 43.406 42.059 0.333 0.000 1.249 251 L HN 0.714 nan 8.230 nan 0.000 0.409 252 A N 7.425 130.380 122.820 0.224 0.000 2.520 252 A HA 0.518 4.838 4.320 0.001 0.000 0.245 252 A C -2.281 175.496 177.584 0.322 0.000 1.072 252 A CA -0.622 51.548 52.037 0.221 0.000 0.761 252 A CB -0.855 18.216 19.000 0.119 0.000 1.004 252 A HN 0.599 nan 8.150 nan 0.000 0.499 253 P HA 0.222 nan 4.420 nan 0.000 0.274 253 P C -0.623 176.692 177.300 0.024 0.000 1.246 253 P CA -0.432 62.769 63.100 0.168 0.000 0.795 253 P CB 0.611 32.339 31.700 0.047 0.000 1.006 254 K N 1.281 121.621 120.400 -0.099 0.000 2.322 254 K HA 0.264 4.584 4.320 0.001 0.000 0.283 254 K C 0.158 176.724 176.600 -0.057 0.000 1.042 254 K CA -0.375 55.879 56.287 -0.055 0.000 0.958 254 K CB -0.296 32.166 32.500 -0.063 0.000 0.984 254 K HN 0.375 nan 8.250 nan 0.000 0.473 255 I N 4.676 125.233 120.570 -0.021 0.000 2.752 255 I HA -0.101 4.070 4.170 0.001 0.000 0.286 255 I C 0.614 176.715 176.117 -0.026 0.000 1.180 255 I CA 0.981 62.271 61.300 -0.017 0.000 1.404 255 I CB 0.009 38.007 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 4.351 4.350 0.001 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