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 1u76_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSQTSXXXX EEEAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKIED 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 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 F N 4.051 123.936 119.950 -0.109 0.000 2.385 2 F HA 0.742 5.269 4.527 -0.000 0.000 0.336 2 F C -0.676 175.013 175.800 -0.185 0.000 1.100 2 F CA 0.031 57.926 58.000 -0.174 0.000 1.116 2 F CB 1.065 39.967 39.000 -0.163 0.000 1.166 2 F HN 0.700 nan 8.300 nan 0.000 0.511 3 E N 4.073 123.657 120.200 -1.026 0.000 2.428 3 E HA 0.604 4.954 4.350 -0.000 0.000 0.307 3 E C -2.105 173.959 176.600 -0.893 0.000 0.902 3 E CA -0.483 55.349 56.400 -0.946 0.000 0.799 3 E CB 1.043 30.491 29.700 -0.419 0.000 1.351 3 E HN 0.895 nan 8.360 nan 0.000 0.392 4 A N 4.490 126.790 122.820 -0.868 0.000 2.371 4 A HA 0.737 5.057 4.320 -0.000 0.000 0.311 4 A C -1.028 176.590 177.584 0.056 0.000 1.068 4 A CA -0.734 51.124 52.037 -0.299 0.000 0.744 4 A CB 1.480 20.344 19.000 -0.227 0.000 1.239 4 A HN 0.547 nan 8.150 nan 0.000 0.435 5 R N 2.361 123.000 120.500 0.232 0.000 2.310 5 R HA 0.570 4.910 4.340 -0.000 0.000 0.324 5 R C -1.968 174.487 176.300 0.259 0.000 0.955 5 R CA -0.610 55.606 56.100 0.194 0.000 0.830 5 R CB 0.933 31.296 30.300 0.105 0.000 1.154 5 R HN 0.587 nan 8.270 nan 0.000 0.458 6 L N 6.208 127.526 121.223 0.160 0.000 2.316 6 L HA 0.255 4.595 4.340 -0.000 0.000 0.280 6 L C 0.286 177.151 176.870 -0.007 0.000 1.006 6 L CA -0.118 54.711 54.840 -0.018 0.000 0.836 6 L CB 1.876 43.850 42.059 -0.142 0.000 1.221 6 L HN 0.567 nan 8.230 nan 0.000 0.418 7 V N 3.191 123.095 119.914 -0.016 0.000 2.358 7 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 7 V C 1.185 177.264 176.094 -0.025 0.000 1.047 7 V CA 1.534 63.831 62.300 -0.006 0.000 1.035 7 V CB -0.438 31.385 31.823 0.000 0.000 0.658 7 V HN 0.809 nan 8.190 nan 0.000 0.452 8 Q N 0.285 120.054 119.800 -0.052 0.000 3.122 8 Q HA 0.237 4.577 4.340 -0.000 0.000 0.360 8 Q C 1.696 177.657 176.000 -0.066 0.000 1.300 8 Q CA 0.275 56.045 55.803 -0.054 0.000 0.982 8 Q CB 0.218 28.922 28.738 -0.057 0.000 1.534 8 Q HN 0.577 nan 8.270 nan 0.000 0.474 9 G N 0.844 109.612 108.800 -0.055 0.000 2.532 9 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.222 9 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.222 9 G C 1.565 176.420 174.900 -0.075 0.000 1.102 9 G CA 1.270 46.336 45.100 -0.058 0.000 0.742 9 G HN 0.583 nan 8.290 nan 0.000 0.577 10 S N 0.168 115.824 115.700 -0.073 0.000 2.442 10 S HA -0.018 4.452 4.470 -0.000 0.000 0.236 10 S C 2.207 176.779 174.600 -0.048 0.000 1.007 10 S CA 0.866 59.025 58.200 -0.068 0.000 0.965 10 S CB -0.282 62.885 63.200 -0.055 0.000 0.773 10 S HN 0.404 nan 8.310 nan 0.000 0.504 11 I N 0.388 120.930 120.570 -0.046 0.000 2.226 11 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 11 I C 2.457 178.572 176.117 -0.002 0.000 1.100 11 I CA 0.969 62.250 61.300 -0.032 0.000 1.374 11 I CB -0.312 37.653 38.000 -0.059 0.000 1.057 11 I HN 0.314 nan 8.210 nan 0.000 0.413 12 L N 0.972 122.198 121.223 0.005 0.000 2.093 12 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 12 L C 2.378 179.277 176.870 0.048 0.000 1.085 12 L CA 1.847 56.726 54.840 0.065 0.000 0.755 12 L CB -0.623 41.484 42.059 0.080 0.000 0.904 12 L HN 0.083 nan 8.230 nan 0.000 0.435 13 K N -0.561 119.833 120.400 -0.010 0.000 2.026 13 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 13 K C 2.083 178.683 176.600 -0.000 0.000 1.048 13 K CA 1.731 58.002 56.287 -0.027 0.000 0.929 13 K CB -0.207 32.249 32.500 -0.074 0.000 0.713 13 K HN 0.286 nan 8.250 nan 0.000 0.439 14 K N 0.674 121.071 120.400 -0.004 0.000 2.097 14 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 14 K C 2.102 178.714 176.600 0.020 0.000 1.049 14 K CA 1.131 57.417 56.287 -0.001 0.000 0.933 14 K CB -0.133 32.359 32.500 -0.013 0.000 0.717 14 K HN -0.056 nan 8.250 nan 0.000 0.442 15 V N 1.349 121.290 119.914 0.045 0.000 2.295 15 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 15 V C 2.112 178.267 176.094 0.101 0.000 1.049 15 V CA 1.582 63.924 62.300 0.071 0.000 1.024 15 V CB -0.332 31.563 31.823 0.120 0.000 0.648 15 V HN 0.195 nan 8.190 nan 0.000 0.447 16 L N -0.390 120.907 121.223 0.125 0.000 2.141 16 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 16 L C 2.444 179.366 176.870 0.086 0.000 1.094 16 L CA 1.558 56.478 54.840 0.133 0.000 0.763 16 L CB -0.696 41.439 42.059 0.128 0.000 0.908 16 L HN 0.271 nan 8.230 nan 0.000 0.437 17 E N -0.559 119.676 120.200 0.057 0.000 2.338 17 E HA -0.054 4.296 4.350 -0.000 0.000 0.197 17 E C 1.978 178.612 176.600 0.056 0.000 1.007 17 E CA 0.966 57.391 56.400 0.042 0.000 0.849 17 E CB 0.043 29.755 29.700 0.019 0.000 0.774 17 E HN 0.475 nan 8.360 nan 0.000 0.506 18 A N -0.376 122.488 122.820 0.075 0.000 2.220 18 A HA 0.178 4.498 4.320 -0.000 0.000 0.211 18 A C 1.950 179.642 177.584 0.180 0.000 1.176 18 A CA 0.044 52.153 52.037 0.121 0.000 0.834 18 A CB 0.176 19.243 19.000 0.113 0.000 0.868 18 A HN 0.127 nan 8.150 nan 0.000 0.488 19 L N -0.746 120.553 121.223 0.126 0.000 2.467 19 L HA 0.056 4.396 4.340 -0.000 0.000 0.213 19 L C 2.334 179.246 176.870 0.070 0.000 1.053 19 L CA 0.888 55.797 54.840 0.114 0.000 0.847 19 L CB -0.259 41.849 42.059 0.082 0.000 1.075 19 L HN 0.452 nan 8.230 nan 0.000 0.479 20 K N 0.360 120.799 120.400 0.065 0.000 2.089 20 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 20 K C 1.042 177.631 176.600 -0.018 0.000 1.048 20 K CA 2.253 58.563 56.287 0.039 0.000 0.926 20 K CB -0.330 32.196 32.500 0.043 0.000 0.714 20 K HN 0.208 nan 8.250 nan 0.000 0.448 21 D N 0.058 120.424 120.400 -0.056 0.000 2.355 21 D HA -0.021 4.619 4.640 -0.000 0.000 0.218 21 D C 1.577 177.600 176.300 -0.462 0.000 1.004 21 D CA 0.483 54.376 54.000 -0.179 0.000 0.880 21 D CB 0.356 41.100 40.800 -0.092 0.000 0.911 21 D HN 0.220 nan 8.370 nan 0.000 0.528 22 L N -0.209 120.829 121.223 -0.309 0.000 2.467 22 L HA 0.306 4.646 4.340 -0.000 0.000 0.213 22 L C 0.251 177.068 176.870 -0.088 0.000 1.053 22 L CA 0.625 55.278 54.840 -0.312 0.000 0.847 22 L CB 0.609 42.640 42.059 -0.047 0.000 1.075 22 L HN -0.234 nan 8.230 nan 0.000 0.479 23 I N 0.103 120.660 120.570 -0.022 0.000 2.465 23 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 23 I C 0.353 176.489 176.117 0.031 0.000 1.014 23 I CA -0.519 60.797 61.300 0.026 0.000 1.093 23 I CB 1.695 39.722 38.000 0.045 0.000 1.267 23 I HN 0.015 nan 8.210 nan 0.000 0.431 24 N N 3.765 122.489 118.700 0.040 0.000 2.245 24 N HA 0.051 4.791 4.740 -0.000 0.000 0.185 24 N C -0.174 175.376 175.510 0.067 0.000 1.036 24 N CA 0.884 53.961 53.050 0.045 0.000 0.857 24 N CB 0.286 38.797 38.487 0.040 0.000 1.015 24 N HN 0.617 nan 8.380 nan 0.000 0.436 25 E N -0.014 120.229 120.200 0.072 0.000 2.218 25 E HA 0.674 5.024 4.350 -0.000 0.000 0.263 25 E C -1.107 175.547 176.600 0.090 0.000 0.879 25 E CA -0.560 55.892 56.400 0.087 0.000 0.762 25 E CB 2.474 32.217 29.700 0.072 0.000 1.166 25 E HN 0.202 nan 8.360 nan 0.000 0.415 26 A N 1.634 124.531 122.820 0.128 0.000 2.437 26 A HA 0.706 5.026 4.320 -0.000 0.000 0.292 26 A C -1.241 176.437 177.584 0.157 0.000 1.173 26 A CA -0.691 51.404 52.037 0.095 0.000 0.785 26 A CB 1.744 20.764 19.000 0.032 0.000 1.351 26 A HN 0.706 nan 8.150 nan 0.000 0.431 27 C N 0.038 119.383 119.300 0.075 0.000 2.345 27 C HA 0.784 5.244 4.460 -0.000 0.000 0.323 27 C C -1.684 173.356 174.990 0.083 0.000 1.276 27 C CA -0.712 58.382 59.018 0.126 0.000 1.543 27 C CB -0.625 27.146 27.740 0.052 0.000 2.211 27 C HN 0.609 nan 8.230 nan 0.000 0.493 28 W N 5.046 126.331 121.300 -0.025 0.000 2.283 28 W HA 0.358 5.018 4.660 -0.000 0.000 0.317 28 W C -0.154 176.320 176.519 -0.075 0.000 1.042 28 W CA -0.388 56.932 57.345 -0.042 0.000 1.348 28 W CB 0.626 30.068 29.460 -0.030 0.000 1.216 28 W HN 0.586 nan 8.180 nan 0.000 0.404 29 D N 4.526 124.961 120.400 0.058 0.000 2.325 29 D HA 0.195 4.835 4.640 -0.000 0.000 0.251 29 D C 0.216 176.496 176.300 -0.033 0.000 1.196 29 D CA 0.079 54.078 54.000 -0.001 0.000 0.866 29 D CB 1.258 42.038 40.800 -0.034 0.000 1.101 29 D HN 0.054 nan 8.370 nan 0.000 0.476 30 I N 1.310 121.822 120.570 -0.097 0.000 2.525 30 I HA 0.398 4.568 4.170 -0.000 0.000 0.301 30 I C 0.823 176.870 176.117 -0.116 0.000 0.992 30 I CA -0.616 60.558 61.300 -0.210 0.000 1.162 30 I CB 1.307 38.962 38.000 -0.575 0.000 1.332 30 I HN 0.382 nan 8.210 nan 0.000 0.458 31 S N 1.863 117.543 115.700 -0.033 0.000 2.683 31 S HA 0.228 4.698 4.470 -0.000 0.000 0.269 31 S C 0.467 175.159 174.600 0.154 0.000 1.165 31 S CA 0.022 58.238 58.200 0.027 0.000 0.840 31 S CB 1.031 64.230 63.200 -0.001 0.000 1.169 31 S HN 0.613 nan 8.310 nan 0.000 0.490 32 S N 0.734 116.507 115.700 0.123 0.000 2.474 32 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 32 S C 1.838 176.449 174.600 0.017 0.000 0.997 32 S CA 1.323 59.620 58.200 0.162 0.000 0.949 32 S CB -1.037 62.221 63.200 0.096 0.000 0.766 32 S HN 1.299 nan 8.310 nan 0.000 0.517 33 S N 0.968 116.643 115.700 -0.041 0.000 2.395 33 S HA 0.499 4.969 4.470 -0.000 0.000 0.225 33 S C 1.178 175.623 174.600 -0.260 0.000 1.027 33 S CA 0.313 58.446 58.200 -0.112 0.000 0.965 33 S CB -0.730 62.431 63.200 -0.065 0.000 0.812 33 S HN 1.350 nan 8.310 nan 0.000 0.482 34 G N -0.189 108.441 108.800 -0.285 0.000 2.368 34 G HA2 0.301 4.261 3.960 -0.000 0.000 0.302 34 G HA3 0.301 4.261 3.960 -0.000 0.000 0.302 34 G C -1.239 173.590 174.900 -0.119 0.000 1.329 34 G CA -0.526 44.317 45.100 -0.429 0.000 0.935 34 G HN 0.452 nan 8.290 nan 0.000 0.590 35 V N 1.517 121.411 119.914 -0.034 0.000 2.775 35 V HA 0.596 4.716 4.120 -0.000 0.000 0.299 35 V C 0.441 176.532 176.094 -0.005 0.000 1.062 35 V CA -0.423 61.909 62.300 0.054 0.000 1.063 35 V CB 1.575 33.552 31.823 0.256 0.000 0.994 35 V HN 0.867 nan 8.190 nan 0.000 0.483 36 N N 2.904 121.571 118.700 -0.054 0.000 2.331 36 N HA 0.559 5.299 4.740 -0.000 0.000 0.280 36 N C -2.004 173.361 175.510 -0.242 0.000 1.155 36 N CA -0.500 52.462 53.050 -0.147 0.000 0.822 36 N CB 2.638 41.059 38.487 -0.111 0.000 1.619 36 N HN 0.673 nan 8.380 nan 0.000 0.476 37 L N 1.673 122.697 121.223 -0.331 0.000 2.526 37 L HA 0.459 4.799 4.340 -0.000 0.000 0.263 37 L C -1.666 175.032 176.870 -0.287 0.000 0.943 37 L CA -0.356 54.237 54.840 -0.412 0.000 0.859 37 L CB 1.975 43.552 42.059 -0.802 0.000 1.313 37 L HN 0.610 nan 8.230 nan 0.000 0.406 38 Q N 3.080 122.757 119.800 -0.205 0.000 2.274 38 Q HA 0.646 4.986 4.340 -0.000 0.000 0.268 38 Q C -1.747 174.184 176.000 -0.114 0.000 1.015 38 Q CA -0.348 55.370 55.803 -0.140 0.000 0.775 38 Q CB 2.252 30.929 28.738 -0.103 0.000 1.256 38 Q HN 0.628 nan 8.270 nan 0.000 0.442 39 S N 3.585 119.231 115.700 -0.091 0.000 2.535 39 S HA 0.514 4.984 4.470 -0.000 0.000 0.272 39 S C -0.902 173.679 174.600 -0.031 0.000 1.149 39 S CA -0.596 57.567 58.200 -0.062 0.000 0.888 39 S CB 1.177 64.346 63.200 -0.052 0.000 1.110 39 S HN 0.713 nan 8.310 nan 0.000 0.463 40 M N 3.552 123.119 119.600 -0.056 0.000 2.198 40 M HA 0.245 4.725 4.480 -0.000 0.000 0.315 40 M C 0.613 176.939 176.300 0.044 0.000 1.134 40 M CA -0.124 55.142 55.300 -0.058 0.000 1.171 40 M CB 0.285 32.719 32.600 -0.277 0.000 1.413 40 M HN 0.774 nan 8.290 nan 0.000 0.467 41 D N 0.331 120.810 120.400 0.131 0.000 2.451 41 D HA 0.182 4.822 4.640 -0.000 0.000 0.259 41 D C 0.309 176.756 176.300 0.246 0.000 1.201 41 D CA -0.413 53.702 54.000 0.192 0.000 1.028 41 D CB 0.530 41.503 40.800 0.289 0.000 1.095 41 D HN 0.550 nan 8.370 nan 0.000 0.539 42 S N 0.159 115.983 115.700 0.206 0.000 2.354 42 S HA -0.179 4.291 4.470 -0.000 0.000 0.219 42 S C 2.060 176.813 174.600 0.255 0.000 1.035 42 S CA 1.562 59.880 58.200 0.197 0.000 1.037 42 S CB -0.640 62.627 63.200 0.112 0.000 0.956 42 S HN 0.589 nan 8.310 nan 0.000 0.428 43 S N 0.145 116.006 115.700 0.269 0.000 2.488 43 S HA -0.127 4.343 4.470 -0.000 0.000 0.246 43 S C 0.374 175.140 174.600 0.276 0.000 0.992 43 S CA 0.638 58.993 58.200 0.258 0.000 0.963 43 S CB -0.641 62.797 63.200 0.397 0.000 0.754 43 S HN 0.607 nan 8.310 nan 0.000 0.519 44 H N -1.854 117.276 119.070 0.100 0.000 2.839 44 H HA -0.129 4.427 4.556 -0.000 0.000 0.298 44 H C 0.191 175.541 175.328 0.038 0.000 1.224 44 H CA 0.296 56.383 56.048 0.065 0.000 1.144 44 H CB -1.696 28.095 29.762 0.049 0.000 1.372 44 H HN 0.268 nan 8.280 nan 0.000 0.408 45 V N -0.603 119.373 119.914 0.103 0.000 3.645 45 V HA 0.063 4.183 4.120 -0.000 0.000 0.275 45 V C 0.888 177.010 176.094 0.047 0.000 1.356 45 V CA 1.115 63.397 62.300 -0.029 0.000 1.051 45 V CB 1.153 32.758 31.823 -0.363 0.000 0.828 45 V HN 0.514 nan 8.190 nan 0.000 0.441 46 S N -0.180 115.606 115.700 0.144 0.000 2.638 46 S HA 0.815 5.285 4.470 -0.000 0.000 0.274 46 S C -1.464 173.250 174.600 0.190 0.000 1.157 46 S CA -0.681 57.669 58.200 0.249 0.000 0.826 46 S CB 2.756 66.254 63.200 0.496 0.000 1.139 46 S HN 0.073 nan 8.310 nan 0.000 0.474 47 L N 1.267 122.612 121.223 0.204 0.000 2.410 47 L HA 0.798 5.138 4.340 -0.000 0.000 0.270 47 L C -1.635 175.327 176.870 0.154 0.000 0.983 47 L CA -0.472 54.446 54.840 0.130 0.000 0.822 47 L CB 2.069 44.151 42.059 0.037 0.000 1.285 47 L HN 0.733 nan 8.230 nan 0.000 0.409 48 V N 3.976 123.917 119.914 0.045 0.000 2.435 48 V HA 0.575 4.695 4.120 -0.000 0.000 0.290 48 V C -0.497 175.518 176.094 -0.132 0.000 1.030 48 V CA -0.576 61.658 62.300 -0.110 0.000 0.881 48 V CB 1.427 33.171 31.823 -0.131 0.000 0.983 48 V HN 0.733 nan 8.190 nan 0.000 0.445 49 Q N 3.967 123.660 119.800 -0.178 0.000 2.320 49 Q HA 0.478 4.818 4.340 -0.000 0.000 0.268 49 Q C -1.844 173.998 176.000 -0.264 0.000 1.023 49 Q CA -0.660 55.060 55.803 -0.137 0.000 0.744 49 Q CB 2.000 30.768 28.738 0.049 0.000 1.246 49 Q HN 0.719 nan 8.270 nan 0.000 0.462 50 L N 3.120 124.154 121.223 -0.316 0.000 2.317 50 L HA 0.641 4.981 4.340 -0.000 0.000 0.281 50 L C -0.993 175.659 176.870 -0.364 0.000 1.024 50 L CA 0.194 54.815 54.840 -0.364 0.000 0.810 50 L CB 2.186 44.014 42.059 -0.385 0.000 1.240 50 L HN 0.462 nan 8.230 nan 0.000 0.427 51 T N 6.555 120.853 114.554 -0.426 0.000 2.965 51 T HA 0.501 4.851 4.350 -0.000 0.000 0.306 51 T C -0.667 173.937 174.700 -0.160 0.000 0.991 51 T CA -0.192 61.706 62.100 -0.336 0.000 1.001 51 T CB 0.468 69.019 68.868 -0.528 0.000 0.984 51 T HN 0.446 nan 8.240 nan 0.000 0.446 52 L N 4.232 125.443 121.223 -0.020 0.000 2.356 52 L HA 0.484 4.824 4.340 -0.000 0.000 0.264 52 L C 0.437 177.392 176.870 0.141 0.000 1.029 52 L CA -0.840 54.093 54.840 0.155 0.000 0.897 52 L CB 0.923 43.203 42.059 0.370 0.000 1.256 52 L HN 0.362 nan 8.230 nan 0.000 0.444 53 R N 0.576 121.123 120.500 0.078 0.000 2.590 53 R HA 0.037 4.377 4.340 -0.000 0.000 0.274 53 R C 1.507 177.794 176.300 -0.023 0.000 1.061 53 R CA 0.172 56.262 56.100 -0.017 0.000 1.081 53 R CB 0.810 31.111 30.300 0.002 0.000 0.984 53 R HN 0.688 nan 8.270 nan 0.000 0.448 54 S N 1.462 116.945 115.700 -0.361 0.000 2.419 54 S HA -0.203 4.267 4.470 -0.000 0.000 0.235 54 S C 1.303 175.883 174.600 -0.034 0.000 1.019 54 S CA 1.148 58.994 58.200 -0.590 0.000 0.982 54 S CB -0.128 62.476 63.200 -0.994 0.000 0.789 54 S HN 0.581 nan 8.310 nan 0.000 0.490 55 E N 2.039 122.240 120.200 0.001 0.000 2.085 55 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 55 E C 2.288 178.960 176.600 0.119 0.000 0.994 55 E CA 1.278 57.715 56.400 0.061 0.000 0.801 55 E CB -1.230 28.490 29.700 0.033 0.000 0.743 55 E HN 0.650 nan 8.360 nan 0.000 0.453 56 G N -0.224 108.663 108.800 0.144 0.000 2.432 56 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 56 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 56 G C 0.208 175.159 174.900 0.086 0.000 1.135 56 G CA 0.154 45.310 45.100 0.093 0.000 0.767 56 G HN 0.080 nan 8.290 nan 0.000 0.550 57 F N 1.144 121.136 119.950 0.070 0.000 2.459 57 F HA 0.216 4.743 4.527 -0.000 0.000 0.346 57 F C 1.240 177.103 175.800 0.105 0.000 1.128 57 F CA -0.693 57.383 58.000 0.127 0.000 1.268 57 F CB 0.878 40.031 39.000 0.254 0.000 1.161 57 F HN 0.028 nan 8.300 nan 0.000 0.583 58 D N 0.824 121.361 120.400 0.228 0.000 2.349 58 D HA 0.004 4.644 4.640 -0.000 0.000 0.224 58 D C -0.117 176.280 176.300 0.162 0.000 1.029 58 D CA 0.853 54.942 54.000 0.148 0.000 0.879 58 D CB 0.173 41.026 40.800 0.088 0.000 0.906 58 D HN 0.417 nan 8.370 nan 0.000 0.528 59 T N 0.245 114.941 114.554 0.237 0.000 4.307 59 T HA 0.030 4.380 4.350 -0.000 0.000 0.313 59 T C -1.445 173.388 174.700 0.221 0.000 0.710 59 T CA -0.648 61.559 62.100 0.178 0.000 0.920 59 T CB 0.312 69.239 68.868 0.098 0.000 1.155 59 T HN -0.031 nan 8.240 nan 0.000 0.468 60 Y N 2.374 122.721 120.300 0.079 0.000 2.534 60 Y HA 0.846 5.396 4.550 0.000 0.000 0.329 60 Y C 0.143 176.055 175.900 0.019 0.000 1.154 60 Y CA -1.124 56.988 58.100 0.021 0.000 1.192 60 Y CB 1.302 39.761 38.460 -0.001 0.000 1.275 60 Y HN 0.623 nan 8.280 nan 0.000 0.491 61 R N 3.012 123.283 120.500 -0.381 0.000 3.321 61 R HA 0.358 4.698 4.340 -0.000 0.000 0.285 61 R C -2.549 173.652 176.300 -0.165 0.000 1.149 61 R CA -0.302 55.705 56.100 -0.155 0.000 1.191 61 R CB 0.039 30.265 30.300 -0.122 0.000 1.276 61 R HN 0.804 nan 8.270 nan 0.000 0.429 62 C N 5.355 124.648 119.300 -0.011 0.000 2.455 62 C HA 0.424 4.884 4.460 -0.000 0.000 0.321 62 C C 0.701 175.722 174.990 0.052 0.000 1.102 62 C CA -0.574 58.476 59.018 0.053 0.000 1.413 62 C CB 0.665 28.449 27.740 0.075 0.000 1.952 62 C HN 0.932 nan 8.230 nan 0.000 0.428 63 D N 1.997 122.419 120.400 0.038 0.000 2.106 63 D HA -0.012 4.628 4.640 -0.000 0.000 0.203 63 D C 0.915 177.228 176.300 0.023 0.000 0.977 63 D CA 0.970 54.985 54.000 0.026 0.000 0.844 63 D CB 0.077 40.887 40.800 0.016 0.000 1.002 63 D HN 0.588 nan 8.370 nan 0.000 0.461 64 R N 1.084 121.597 120.500 0.021 0.000 2.460 64 R HA 0.239 4.579 4.340 -0.000 0.000 0.303 64 R C -0.662 175.638 176.300 0.001 0.000 0.968 64 R CA -0.427 55.681 56.100 0.012 0.000 0.889 64 R CB 0.940 31.247 30.300 0.010 0.000 1.123 64 R HN -0.041 nan 8.270 nan 0.000 0.455 65 N N 3.846 122.544 118.700 -0.004 0.000 2.447 65 N HA 0.039 4.779 4.740 -0.000 0.000 0.263 65 N C -0.706 174.787 175.510 -0.028 0.000 1.226 65 N CA 0.124 53.163 53.050 -0.019 0.000 0.906 65 N CB 0.720 39.200 38.487 -0.012 0.000 1.060 65 N HN 0.255 nan 8.380 nan 0.000 0.468 66 L N 1.611 122.798 121.223 -0.059 0.000 2.330 66 L HA 0.683 5.023 4.340 -0.000 0.000 0.271 66 L C -0.231 176.619 176.870 -0.034 0.000 1.013 66 L CA -0.776 54.033 54.840 -0.051 0.000 0.816 66 L CB 1.665 43.675 42.059 -0.083 0.000 1.287 66 L HN 0.518 nan 8.230 nan 0.000 0.435 67 A N 4.015 126.832 122.820 -0.004 0.000 2.605 67 A HA 0.632 4.952 4.320 -0.000 0.000 0.293 67 A C -0.718 176.893 177.584 0.045 0.000 1.216 67 A CA -0.421 51.630 52.037 0.023 0.000 0.742 67 A CB 0.562 19.572 19.000 0.017 0.000 1.170 67 A HN 0.670 nan 8.150 nan 0.000 0.443 68 M N 2.771 122.421 119.600 0.084 0.000 2.080 68 M HA 0.297 4.777 4.480 -0.000 0.000 0.350 68 M C 0.835 177.219 176.300 0.139 0.000 1.143 68 M CA -0.199 55.153 55.300 0.085 0.000 1.064 68 M CB 1.431 34.056 32.600 0.042 0.000 1.429 68 M HN 0.763 nan 8.290 nan 0.000 0.418 69 G N 3.605 112.464 108.800 0.098 0.000 2.404 69 G HA2 0.377 4.337 3.960 -0.000 0.000 0.289 69 G HA3 0.377 4.337 3.960 -0.000 0.000 0.289 69 G C -0.274 174.691 174.900 0.109 0.000 1.074 69 G CA -0.255 44.911 45.100 0.110 0.000 1.210 69 G HN 0.521 nan 8.290 nan 0.000 0.434 70 V N 2.876 122.897 119.914 0.178 0.000 2.630 70 V HA 0.282 4.402 4.120 -0.000 0.000 0.305 70 V C 0.418 176.595 176.094 0.139 0.000 1.046 70 V CA -1.151 61.222 62.300 0.123 0.000 0.934 70 V CB 1.956 33.817 31.823 0.063 0.000 1.003 70 V HN 0.803 nan 8.190 nan 0.000 0.451 71 N N 2.825 121.575 118.700 0.084 0.000 2.437 71 N HA 0.279 5.019 4.740 -0.000 0.000 0.243 71 N C 0.878 176.442 175.510 0.091 0.000 1.041 71 N CA -0.518 52.579 53.050 0.079 0.000 0.940 71 N CB 0.677 39.194 38.487 0.050 0.000 1.133 71 N HN 0.684 nan 8.380 nan 0.000 0.506 72 L N 2.379 123.679 121.223 0.129 0.000 2.265 72 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 72 L C 2.002 178.924 176.870 0.087 0.000 1.117 72 L CA 0.949 55.877 54.840 0.146 0.000 0.782 72 L CB -0.400 41.759 42.059 0.167 0.000 0.914 72 L HN 0.618 nan 8.230 nan 0.000 0.441 73 T N -1.430 113.161 114.554 0.061 0.000 2.851 73 T HA -0.097 4.253 4.350 -0.000 0.000 0.262 73 T C 2.163 176.880 174.700 0.028 0.000 1.043 73 T CA 1.454 63.577 62.100 0.039 0.000 1.140 73 T CB 0.025 68.912 68.868 0.031 0.000 0.872 73 T HN 0.267 nan 8.240 nan 0.000 0.446 74 S N 1.311 117.028 115.700 0.027 0.000 2.368 74 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 74 S C 2.032 176.634 174.600 0.003 0.000 1.029 74 S CA 0.854 59.062 58.200 0.014 0.000 0.988 74 S CB -0.352 62.857 63.200 0.015 0.000 0.838 74 S HN 0.387 nan 8.310 nan 0.000 0.462 75 M N 1.122 120.727 119.600 0.009 0.000 2.213 75 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 75 M C 2.240 178.544 176.300 0.006 0.000 1.062 75 M CA 1.181 56.476 55.300 -0.008 0.000 1.105 75 M CB -0.175 32.413 32.600 -0.020 0.000 1.385 75 M HN 0.355 nan 8.290 nan 0.000 0.417 76 S N 0.385 116.100 115.700 0.024 0.000 2.345 76 S HA -0.132 4.338 4.470 -0.000 0.000 0.219 76 S C 1.799 176.394 174.600 -0.009 0.000 1.031 76 S CA 1.276 59.488 58.200 0.020 0.000 0.984 76 S CB -0.092 63.127 63.200 0.033 0.000 0.874 76 S HN 0.498 nan 8.310 nan 0.000 0.451 77 K N 0.570 120.963 120.400 -0.012 0.000 2.020 77 K HA -0.083 4.237 4.320 -0.000 0.000 0.212 77 K C 2.091 178.650 176.600 -0.068 0.000 1.050 77 K CA 1.867 58.137 56.287 -0.028 0.000 0.929 77 K CB -0.507 31.983 32.500 -0.016 0.000 0.714 77 K HN 0.434 nan 8.250 nan 0.000 0.443 78 I N 1.296 121.814 120.570 -0.086 0.000 2.151 78 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 78 I C 2.250 178.286 176.117 -0.137 0.000 1.080 78 I CA 1.288 62.475 61.300 -0.189 0.000 1.339 78 I CB -0.256 37.654 38.000 -0.150 0.000 1.039 78 I HN 0.178 nan 8.210 nan 0.000 0.409 79 L N 0.364 121.563 121.223 -0.040 0.000 2.353 79 L HA -0.187 4.153 4.340 -0.000 0.000 0.220 79 L C 2.125 178.903 176.870 -0.154 0.000 1.133 79 L CA 1.104 55.914 54.840 -0.049 0.000 0.798 79 L CB -0.368 41.676 42.059 -0.024 0.000 0.922 79 L HN 0.213 nan 8.230 nan 0.000 0.445 80 K N -1.066 119.267 120.400 -0.112 0.000 2.525 80 K HA 0.000 4.320 4.320 -0.000 0.000 0.192 80 K C 1.349 177.883 176.600 -0.111 0.000 1.029 80 K CA 0.244 56.469 56.287 -0.104 0.000 1.029 80 K CB 0.002 32.466 32.500 -0.060 0.000 0.814 80 K HN 0.363 nan 8.250 nan 0.000 0.503 81 C N 1.264 120.487 119.300 -0.129 0.000 2.559 81 C HA 0.353 4.813 4.460 -0.000 0.000 0.300 81 C C 0.837 175.789 174.990 -0.063 0.000 1.288 81 C CA -0.876 58.113 59.018 -0.047 0.000 1.699 81 C CB -1.390 26.293 27.740 -0.095 0.000 1.819 81 C HN 0.255 nan 8.230 nan 0.000 0.600 82 A N 0.509 123.119 122.820 -0.351 0.000 2.342 82 A HA 0.699 5.019 4.320 -0.000 0.000 0.323 82 A C 0.398 177.798 177.584 -0.307 0.000 1.125 82 A CA -0.023 51.640 52.037 -0.623 0.000 0.785 82 A CB 0.410 18.608 19.000 -1.337 0.000 1.221 82 A HN 0.448 nan 8.150 nan 0.000 0.463 83 G N 0.568 109.249 108.800 -0.199 0.000 2.527 83 G HA2 0.294 4.254 3.960 -0.000 0.000 0.248 83 G HA3 0.294 4.254 3.960 -0.000 0.000 0.248 83 G C 0.318 175.140 174.900 -0.131 0.000 1.231 83 G CA -0.551 44.480 45.100 -0.114 0.000 0.838 83 G HN 0.745 nan 8.290 nan 0.000 0.570 84 N N -0.028 118.618 118.700 -0.091 0.000 2.609 84 N HA -0.066 4.674 4.740 -0.000 0.000 0.190 84 N C 0.903 176.374 175.510 -0.065 0.000 1.157 84 N CA 0.670 53.671 53.050 -0.081 0.000 0.918 84 N CB 0.647 39.100 38.487 -0.057 0.000 0.978 84 N HN 0.556 nan 8.380 nan 0.000 0.448 85 E N 0.063 120.228 120.200 -0.058 0.000 2.572 85 E HA 0.100 4.450 4.350 -0.000 0.000 0.220 85 E C -0.615 175.968 176.600 -0.029 0.000 0.945 85 E CA -0.198 56.180 56.400 -0.037 0.000 1.070 85 E CB 0.447 30.134 29.700 -0.022 0.000 1.090 85 E HN 0.124 nan 8.360 nan 0.000 0.506 86 D N 0.238 120.612 120.400 -0.044 0.000 2.368 86 D HA 0.070 4.710 4.640 -0.000 0.000 0.240 86 D C 0.303 176.608 176.300 0.009 0.000 1.169 86 D CA 0.266 54.262 54.000 -0.008 0.000 0.906 86 D CB 0.831 41.621 40.800 -0.015 0.000 1.187 86 D HN 0.109 nan 8.370 nan 0.000 0.435 87 I N 2.146 122.752 120.570 0.059 0.000 2.325 87 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 87 I C 0.378 176.583 176.117 0.146 0.000 1.019 87 I CA -0.378 60.964 61.300 0.071 0.000 1.302 87 I CB 0.560 38.598 38.000 0.063 0.000 1.401 87 I HN 0.035 nan 8.210 nan 0.000 0.485 88 I N 5.687 126.347 120.570 0.150 0.000 2.437 88 I HA 0.340 4.509 4.170 -0.000 0.000 0.298 88 I C -0.131 176.100 176.117 0.189 0.000 0.984 88 I CA -0.282 61.184 61.300 0.276 0.000 1.214 88 I CB 1.761 39.916 38.000 0.258 0.000 1.365 88 I HN 0.464 nan 8.210 nan 0.000 0.469 89 T N 6.480 121.126 114.554 0.153 0.000 2.906 89 T HA 0.468 4.818 4.350 -0.000 0.000 0.302 89 T C -0.286 174.400 174.700 -0.025 0.000 1.002 89 T CA -0.526 61.601 62.100 0.045 0.000 0.988 89 T CB 0.877 69.735 68.868 -0.016 0.000 0.972 89 T HN 0.258 nan 8.240 nan 0.000 0.447 90 L N 3.451 124.642 121.223 -0.053 0.000 2.326 90 L HA 0.679 5.019 4.340 -0.000 0.000 0.278 90 L C 0.472 177.089 176.870 -0.423 0.000 1.092 90 L CA -0.656 54.112 54.840 -0.119 0.000 0.810 90 L CB 0.994 43.104 42.059 0.085 0.000 1.153 90 L HN 0.464 nan 8.230 nan 0.000 0.439 91 R N 2.372 122.693 120.500 -0.299 0.000 2.508 91 R HA 0.707 5.047 4.340 -0.000 0.000 0.283 91 R C -1.756 174.467 176.300 -0.129 0.000 1.120 91 R CA -0.273 55.623 56.100 -0.339 0.000 0.958 91 R CB 1.909 32.064 30.300 -0.242 0.000 1.215 91 R HN 0.792 nan 8.270 nan 0.000 0.427 92 A N 2.851 125.646 122.820 -0.041 0.000 2.485 92 A HA 0.722 5.042 4.320 -0.000 0.000 0.292 92 A C -1.361 176.242 177.584 0.032 0.000 1.147 92 A CA -0.750 51.319 52.037 0.053 0.000 0.750 92 A CB 1.878 20.980 19.000 0.170 0.000 1.331 92 A HN 0.591 nan 8.150 nan 0.000 0.419 93 E N 0.900 121.113 120.200 0.023 0.000 2.191 93 E HA 0.224 4.574 4.350 -0.000 0.000 0.263 93 E C -0.491 176.120 176.600 0.018 0.000 0.881 93 E CA -0.537 55.870 56.400 0.011 0.000 0.757 93 E CB 1.479 31.176 29.700 -0.005 0.000 1.147 93 E HN 0.604 nan 8.360 nan 0.000 0.414 94 D N 1.554 121.966 120.400 0.020 0.000 2.239 94 D HA -0.193 4.447 4.640 -0.000 0.000 0.202 94 D C 0.720 177.026 176.300 0.009 0.000 0.993 94 D CA 1.161 55.171 54.000 0.016 0.000 0.874 94 D CB 0.321 41.129 40.800 0.013 0.000 0.922 94 D HN 0.358 nan 8.370 nan 0.000 0.464 95 N N 0.334 119.037 118.700 0.006 0.000 2.388 95 N HA 0.077 4.817 4.740 -0.000 0.000 0.176 95 N C 0.648 176.159 175.510 0.002 0.000 1.062 95 N CA 0.112 53.163 53.050 0.003 0.000 0.895 95 N CB 0.437 38.923 38.487 -0.000 0.000 1.018 95 N HN 0.036 nan 8.380 nan 0.000 0.456 96 A N 0.994 123.815 122.820 0.001 0.000 2.309 96 A HA 0.227 4.547 4.320 -0.000 0.000 0.298 96 A C -0.194 177.392 177.584 0.003 0.000 1.165 96 A CA -0.298 51.738 52.037 -0.001 0.000 0.821 96 A CB 0.503 19.500 19.000 -0.006 0.000 1.102 96 A HN -0.049 nan 8.150 nan 0.000 0.500 97 D N 1.302 121.703 120.400 0.002 0.000 2.881 97 D HA 0.256 4.896 4.640 -0.000 0.000 0.240 97 D C 0.113 176.414 176.300 0.001 0.000 1.249 97 D CA 0.641 54.643 54.000 0.004 0.000 0.839 97 D CB -0.032 40.772 40.800 0.006 0.000 1.042 97 D HN 0.550 nan 8.370 nan 0.000 0.475 98 T N -0.863 113.690 114.554 -0.002 0.000 2.956 98 T HA 0.462 4.812 4.350 -0.000 0.000 0.312 98 T C -1.599 173.095 174.700 -0.011 0.000 1.151 98 T CA -0.954 61.141 62.100 -0.008 0.000 1.024 98 T CB 1.067 69.928 68.868 -0.011 0.000 1.140 98 T HN -0.004 nan 8.240 nan 0.000 0.473 99 L N 3.891 125.102 121.223 -0.020 0.000 2.325 99 L HA 0.936 5.276 4.340 -0.000 0.000 0.278 99 L C -0.315 176.532 176.870 -0.040 0.000 1.023 99 L CA -0.426 54.400 54.840 -0.025 0.000 0.811 99 L CB 1.324 43.353 42.059 -0.048 0.000 1.249 99 L HN 0.957 nan 8.230 nan 0.000 0.431 100 A N 5.195 127.983 122.820 -0.053 0.000 2.303 100 A HA 0.754 5.074 4.320 -0.000 0.000 0.320 100 A C -1.404 176.118 177.584 -0.105 0.000 1.192 100 A CA -0.439 51.550 52.037 -0.079 0.000 0.821 100 A CB 0.610 19.555 19.000 -0.092 0.000 1.188 100 A HN 0.605 nan 8.150 nan 0.000 0.492 101 L N 3.065 124.206 121.223 -0.137 0.000 2.316 101 L HA 0.497 4.837 4.340 -0.000 0.000 0.280 101 L C -0.546 176.038 176.870 -0.477 0.000 1.006 101 L CA -0.210 54.485 54.840 -0.240 0.000 0.836 101 L CB 1.791 43.723 42.059 -0.212 0.000 1.221 101 L HN 0.416 nan 8.230 nan 0.000 0.418 102 V N 3.900 123.592 119.914 -0.369 0.000 2.384 102 V HA 0.497 4.617 4.120 -0.000 0.000 0.287 102 V C -0.626 175.376 176.094 -0.153 0.000 1.020 102 V CA -0.504 61.605 62.300 -0.318 0.000 0.850 102 V CB 1.325 33.063 31.823 -0.141 0.000 0.987 102 V HN 0.319 nan 8.190 nan 0.000 0.436 103 F N 2.349 122.343 119.950 0.075 0.000 2.444 103 F HA 0.590 5.117 4.527 -0.000 0.000 0.342 103 F C 0.461 176.284 175.800 0.037 0.000 1.121 103 F CA -1.531 56.505 58.000 0.060 0.000 0.997 103 F CB 1.358 40.412 39.000 0.089 0.000 1.130 103 F HN 0.444 nan 8.300 nan 0.000 0.454 104 E N 1.640 121.968 120.200 0.212 0.000 2.145 104 E HA 0.648 4.998 4.350 -0.000 0.000 0.270 104 E C -0.684 175.973 176.600 0.095 0.000 0.906 104 E CA -0.920 55.549 56.400 0.115 0.000 0.761 104 E CB 1.901 31.644 29.700 0.072 0.000 1.116 104 E HN 0.699 nan 8.360 nan 0.000 0.408 105 A N 4.793 127.659 122.820 0.076 0.000 2.425 105 A HA 0.246 4.566 4.320 -0.000 0.000 0.249 105 A C -1.672 175.933 177.584 0.034 0.000 1.084 105 A CA -1.119 50.949 52.037 0.051 0.000 0.781 105 A CB 0.112 19.139 19.000 0.046 0.000 1.019 105 A HN 0.458 nan 8.150 nan 0.000 0.490 106 P HA -0.283 nan 4.420 nan 0.000 0.214 106 P C 1.966 179.276 177.300 0.016 0.000 1.172 106 P CA 2.608 65.719 63.100 0.017 0.000 0.925 106 P CB -0.114 31.592 31.700 0.010 0.000 0.793 107 N N -1.269 117.439 118.700 0.014 0.000 2.096 107 N HA -0.223 4.516 4.740 -0.000 0.000 0.195 107 N C 1.561 177.079 175.510 0.013 0.000 1.017 107 N CA 3.744 56.801 53.050 0.012 0.000 0.870 107 N CB -1.702 36.792 38.487 0.011 0.000 1.024 107 N HN 0.455 nan 8.380 nan 0.000 0.434 108 Q N -1.744 118.066 119.800 0.018 0.000 2.459 108 Q HA -0.152 4.188 4.340 -0.000 0.000 0.244 108 Q C 0.918 176.926 176.000 0.013 0.000 0.737 108 Q CA 1.967 57.780 55.803 0.017 0.000 1.243 108 Q CB -3.039 25.707 28.738 0.014 0.000 1.302 108 Q HN 1.222 nan 8.270 nan 0.000 0.740 109 E N -0.130 120.078 120.200 0.014 0.000 2.474 109 E HA 0.249 4.599 4.350 -0.000 0.000 0.195 109 E C 0.518 177.125 176.600 0.012 0.000 1.039 109 E CA 0.805 57.210 56.400 0.010 0.000 0.881 109 E CB 0.425 30.130 29.700 0.009 0.000 0.970 109 E HN 0.776 nan 8.360 nan 0.000 0.486 110 K N 0.548 120.959 120.400 0.020 0.000 2.513 110 K HA 0.459 4.779 4.320 -0.000 0.000 0.251 110 K C -1.841 174.781 176.600 0.036 0.000 0.939 110 K CA -0.708 55.594 56.287 0.025 0.000 0.793 110 K CB 2.397 34.918 32.500 0.035 0.000 1.241 110 K HN -0.086 nan 8.250 nan 0.000 0.431 111 V N 2.340 122.268 119.914 0.024 0.000 2.623 111 V HA 0.362 4.482 4.120 -0.000 0.000 0.304 111 V C -0.830 175.263 176.094 -0.002 0.000 1.054 111 V CA -0.839 61.475 62.300 0.023 0.000 0.882 111 V CB 1.985 33.803 31.823 -0.008 0.000 1.002 111 V HN 0.823 nan 8.190 nan 0.000 0.424 112 S N 2.839 118.559 115.700 0.034 0.000 2.509 112 S HA 0.652 5.122 4.470 -0.000 0.000 0.297 112 S C -0.855 173.602 174.600 -0.238 0.000 1.118 112 S CA -0.555 57.616 58.200 -0.049 0.000 1.074 112 S CB 1.671 65.039 63.200 0.280 0.000 1.038 112 S HN 0.933 nan 8.310 nan 0.000 0.498 113 D N 0.936 121.059 120.400 -0.461 0.000 2.696 113 D HA 0.455 5.095 4.640 -0.000 0.000 0.251 113 D C -1.866 174.067 176.300 -0.612 0.000 1.188 113 D CA -0.302 53.446 54.000 -0.419 0.000 0.876 113 D CB 0.616 41.254 40.800 -0.270 0.000 1.334 113 D HN 0.383 nan 8.370 nan 0.000 0.540 114 Y N 1.809 121.935 120.300 -0.290 0.000 2.350 114 Y HA 0.377 4.927 4.550 -0.000 0.000 0.338 114 Y C -0.096 175.708 175.900 -0.161 0.000 0.961 114 Y CA -0.938 57.043 58.100 -0.199 0.000 1.100 114 Y CB 1.959 40.301 38.460 -0.198 0.000 1.179 114 Y HN 0.183 nan 8.280 nan 0.000 0.454 115 E N 4.722 124.933 120.200 0.018 0.000 2.092 115 E HA 0.246 4.596 4.350 -0.000 0.000 0.271 115 E C -0.908 175.702 176.600 0.017 0.000 0.919 115 E CA -0.450 55.945 56.400 -0.010 0.000 0.760 115 E CB 2.141 31.821 29.700 -0.032 0.000 1.106 115 E HN 0.709 nan 8.360 nan 0.000 0.408 116 M N 2.851 122.453 119.600 0.004 0.000 2.238 116 M HA 0.241 4.721 4.480 -0.000 0.000 0.350 116 M C -0.478 175.818 176.300 -0.007 0.000 1.138 116 M CA -0.554 54.747 55.300 0.002 0.000 1.040 116 M CB 0.852 33.442 32.600 -0.017 0.000 1.639 116 M HN 0.123 nan 8.290 nan 0.000 0.451 117 K N 5.028 125.429 120.400 0.002 0.000 2.379 117 K HA 0.295 4.615 4.320 -0.000 0.000 0.284 117 K C -0.687 175.915 176.600 0.002 0.000 1.044 117 K CA -0.065 56.223 56.287 0.002 0.000 0.974 117 K CB 0.513 33.017 32.500 0.008 0.000 0.962 117 K HN 0.670 nan 8.250 nan 0.000 0.474 118 L N 3.489 124.713 121.223 0.002 0.000 2.488 118 L HA 0.511 4.851 4.340 -0.000 0.000 0.249 118 L C 0.329 177.210 176.870 0.017 0.000 1.151 118 L CA -0.788 54.056 54.840 0.008 0.000 0.806 118 L CB 0.493 42.557 42.059 0.008 0.000 1.261 118 L HN 0.650 nan 8.230 nan 0.000 0.484 119 M N -1.685 117.931 119.600 0.027 0.000 2.578 119 M HA 0.461 4.941 4.480 -0.000 0.000 0.276 119 M C -1.930 174.390 176.300 0.033 0.000 1.245 119 M CA -0.891 54.426 55.300 0.028 0.000 0.871 119 M CB 2.171 34.790 32.600 0.032 0.000 1.722 119 M HN 0.180 nan 8.290 nan 0.000 0.473 120 D N 3.393 123.810 120.400 0.028 0.000 2.336 120 D HA 0.516 5.156 4.640 -0.000 0.000 0.249 120 D C -0.953 175.366 176.300 0.032 0.000 1.213 120 D CA 0.175 54.192 54.000 0.028 0.000 0.870 120 D CB 1.137 41.950 40.800 0.021 0.000 1.076 120 D HN 0.495 nan 8.370 nan 0.000 0.483 121 L N 2.530 123.775 121.223 0.036 0.000 2.341 121 L HA 0.271 4.611 4.340 -0.000 0.000 0.278 121 L C 0.678 177.567 176.870 0.032 0.000 1.005 121 L CA -0.801 54.062 54.840 0.039 0.000 0.818 121 L CB 1.940 44.029 42.059 0.050 0.000 1.259 121 L HN 0.264 nan 8.230 nan 0.000 0.418 122 D N 2.476 122.895 120.400 0.031 0.000 2.722 122 D HA 0.084 4.724 4.640 -0.000 0.000 0.239 122 D C 0.274 176.590 176.300 0.027 0.000 1.249 122 D CA -0.345 53.670 54.000 0.025 0.000 0.830 122 D CB 0.244 41.058 40.800 0.024 0.000 1.025 122 D HN 0.094 nan 8.370 nan 0.000 0.486 123 V N 0.776 120.707 119.914 0.029 0.000 2.902 123 V HA -0.176 3.944 4.120 -0.000 0.000 0.297 123 V C 1.027 177.130 176.094 0.015 0.000 1.230 123 V CA 0.519 62.835 62.300 0.027 0.000 1.344 123 V CB 0.056 31.890 31.823 0.019 0.000 0.889 123 V HN 0.370 nan 8.190 nan 0.000 0.515 124 E N 3.859 124.068 120.200 0.016 0.000 2.070 124 E HA 0.096 4.446 4.350 -0.000 0.000 0.282 124 E C -0.165 176.417 176.600 -0.030 0.000 1.104 124 E CA -0.528 55.873 56.400 0.002 0.000 0.876 124 E CB 0.410 30.121 29.700 0.019 0.000 1.055 124 E HN 0.568 nan 8.360 nan 0.000 0.401 125 Q N 3.314 123.098 119.800 -0.028 0.000 2.327 125 Q HA 0.307 4.647 4.340 -0.000 0.000 0.254 125 Q C -0.342 175.627 176.000 -0.053 0.000 0.952 125 Q CA 0.037 55.815 55.803 -0.042 0.000 0.884 125 Q CB 1.349 30.067 28.738 -0.033 0.000 1.224 125 Q HN 0.622 nan 8.270 nan 0.000 0.422 126 L N -0.020 121.161 121.223 -0.070 0.000 2.323 126 L HA 0.718 5.058 4.340 -0.000 0.000 0.265 126 L C 0.135 176.954 176.870 -0.085 0.000 1.012 126 L CA -1.001 53.790 54.840 -0.081 0.000 0.820 126 L CB 2.391 44.387 42.059 -0.106 0.000 1.334 126 L HN 0.653 nan 8.230 nan 0.000 0.427 127 G N 2.101 110.849 108.800 -0.086 0.000 2.557 127 G HA2 0.546 4.506 3.960 -0.000 0.000 0.310 127 G HA3 0.546 4.506 3.960 -0.000 0.000 0.310 127 G C -0.613 174.220 174.900 -0.113 0.000 1.328 127 G CA -0.489 44.560 45.100 -0.085 0.000 0.945 127 G HN 0.571 nan 8.290 nan 0.000 0.494 128 I N 1.098 121.583 120.570 -0.143 0.000 2.471 128 I HA 0.419 4.589 4.170 -0.000 0.000 0.286 128 I C -2.233 173.823 176.117 -0.102 0.000 1.079 128 I CA -1.890 59.296 61.300 -0.190 0.000 1.398 128 I CB 0.988 38.818 38.000 -0.284 0.000 1.403 128 I HN 0.101 nan 8.210 nan 0.000 0.530 129 P HA 0.163 nan 4.420 nan 0.000 0.277 129 P C -0.815 176.462 177.300 -0.037 0.000 1.354 129 P CA -0.373 62.694 63.100 -0.054 0.000 0.891 129 P CB 0.385 32.053 31.700 -0.052 0.000 1.058 130 E N 3.806 123.991 120.200 -0.024 0.000 2.606 130 E HA -0.038 4.312 4.350 -0.000 0.000 0.248 130 E C -0.151 176.419 176.600 -0.050 0.000 1.005 130 E CA -0.163 56.231 56.400 -0.009 0.000 0.946 130 E CB 0.004 29.702 29.700 -0.004 0.000 0.928 130 E HN 0.532 nan 8.360 nan 0.000 0.494 131 Q N 1.620 121.365 119.800 -0.092 0.000 2.683 131 Q HA 0.509 4.849 4.340 -0.000 0.000 0.302 131 Q C -1.108 174.681 176.000 -0.353 0.000 1.042 131 Q CA -1.203 54.470 55.803 -0.217 0.000 0.773 131 Q CB 1.286 29.860 28.738 -0.273 0.000 1.508 131 Q HN 0.398 nan 8.270 nan 0.000 0.459 132 E N -0.077 119.892 120.200 -0.386 0.000 2.212 132 E HA 0.421 4.771 4.350 -0.000 0.000 0.270 132 E C -1.949 174.327 176.600 -0.540 0.000 0.956 132 E CA -0.540 55.661 56.400 -0.332 0.000 0.825 132 E CB 1.112 30.726 29.700 -0.143 0.000 1.167 132 E HN 0.511 nan 8.360 nan 0.000 0.400 133 Y N 1.575 121.876 120.300 0.002 0.000 2.364 133 Y HA 0.250 4.800 4.550 -0.000 0.000 0.340 133 Y C 1.307 177.205 175.900 -0.002 0.000 0.975 133 Y CA -0.571 57.531 58.100 0.004 0.000 1.089 133 Y CB 2.307 40.764 38.460 -0.004 0.000 1.192 133 Y HN 0.521 nan 8.280 nan 0.000 0.454 134 S N 0.423 116.207 115.700 0.140 0.000 2.368 134 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 134 S C 0.242 174.885 174.600 0.072 0.000 1.030 134 S CA 0.830 59.077 58.200 0.078 0.000 0.999 134 S CB -0.097 63.140 63.200 0.062 0.000 0.844 134 S HN 0.604 nan 8.310 nan 0.000 0.459 135 C N 1.175 120.529 119.300 0.089 0.000 2.547 135 C HA 0.749 5.209 4.460 -0.000 0.000 0.313 135 C C -0.368 174.624 174.990 0.004 0.000 1.191 135 C CA -0.863 58.177 59.018 0.036 0.000 1.474 135 C CB 1.478 29.226 27.740 0.014 0.000 2.081 135 C HN 0.160 nan 8.230 nan 0.000 0.476 136 V N 3.614 123.512 119.914 -0.026 0.000 2.482 136 V HA 0.518 4.638 4.120 -0.000 0.000 0.295 136 V C -0.601 175.446 176.094 -0.078 0.000 1.026 136 V CA -0.367 61.887 62.300 -0.077 0.000 0.856 136 V CB 1.788 33.572 31.823 -0.065 0.000 1.001 136 V HN 0.686 nan 8.190 nan 0.000 0.424 137 V N 5.075 124.924 119.914 -0.107 0.000 2.384 137 V HA 0.490 4.610 4.120 -0.000 0.000 0.287 137 V C -0.015 176.005 176.094 -0.123 0.000 1.020 137 V CA -0.806 61.441 62.300 -0.088 0.000 0.850 137 V CB 1.704 33.492 31.823 -0.058 0.000 0.987 137 V HN 0.816 nan 8.190 nan 0.000 0.436 138 K N 6.743 127.089 120.400 -0.091 0.000 2.182 138 K HA 0.885 5.205 4.320 -0.000 0.000 0.262 138 K C -0.728 175.833 176.600 -0.066 0.000 0.957 138 K CA -0.561 55.665 56.287 -0.100 0.000 0.842 138 K CB 1.409 33.862 32.500 -0.078 0.000 1.099 138 K HN 0.876 nan 8.250 nan 0.000 0.438 139 M N 1.270 120.826 119.600 -0.072 0.000 2.732 139 M HA 0.427 4.907 4.480 -0.000 0.000 0.272 139 M C -2.933 173.365 176.300 -0.004 0.000 1.203 139 M CA -2.151 53.137 55.300 -0.021 0.000 0.841 139 M CB 1.921 34.528 32.600 0.011 0.000 1.685 139 M HN 0.188 nan 8.290 nan 0.000 0.492 140 P HA 0.093 nan 4.420 nan 0.000 0.264 140 P C 0.336 177.691 177.300 0.091 0.000 1.183 140 P CA 0.213 63.343 63.100 0.049 0.000 0.763 140 P CB 0.771 32.500 31.700 0.047 0.000 0.807 141 S N 1.971 117.745 115.700 0.123 0.000 2.402 141 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 141 S C 2.180 176.900 174.600 0.201 0.000 1.021 141 S CA 1.187 59.524 58.200 0.228 0.000 0.974 141 S CB -1.443 61.947 63.200 0.316 0.000 0.800 141 S HN 0.557 nan 8.310 nan 0.000 0.484 142 G N 1.399 110.269 108.800 0.116 0.000 2.408 142 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 142 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 142 G C 1.324 176.246 174.900 0.037 0.000 1.150 142 G CA 0.809 45.947 45.100 0.062 0.000 0.776 142 G HN 0.627 nan 8.290 nan 0.000 0.542 143 E N -0.561 119.673 120.200 0.057 0.000 2.051 143 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 143 E C 2.067 178.683 176.600 0.027 0.000 0.991 143 E CA 0.761 57.182 56.400 0.036 0.000 0.799 143 E CB -0.281 29.453 29.700 0.057 0.000 0.748 143 E HN 0.311 nan 8.360 nan 0.000 0.449 144 F N 1.335 121.237 119.950 -0.081 0.000 2.095 144 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 144 F C 2.019 177.731 175.800 -0.147 0.000 1.104 144 F CA 1.664 59.575 58.000 -0.148 0.000 1.232 144 F CB -0.888 38.051 39.000 -0.101 0.000 0.987 144 F HN 0.099 nan 8.300 nan 0.000 0.475 145 A N 0.434 123.125 122.820 -0.215 0.000 1.865 145 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 145 A C 2.275 179.678 177.584 -0.303 0.000 1.191 145 A CA 2.115 53.976 52.037 -0.294 0.000 0.623 145 A CB -0.886 18.060 19.000 -0.089 0.000 0.826 145 A HN 0.393 nan 8.150 nan 0.000 0.444 146 R N 0.289 120.671 120.500 -0.195 0.000 2.083 146 R HA -0.066 4.274 4.340 -0.000 0.000 0.237 146 R C 1.824 177.983 176.300 -0.236 0.000 1.137 146 R CA 1.932 57.927 56.100 -0.174 0.000 0.951 146 R CB -0.939 29.301 30.300 -0.099 0.000 0.851 146 R HN 0.588 nan 8.270 nan 0.000 0.434 147 I N -0.414 119.992 120.570 -0.273 0.000 2.151 147 I HA -0.426 3.744 4.170 -0.000 0.000 0.243 147 I C 2.238 178.125 176.117 -0.384 0.000 1.080 147 I CA 1.667 62.777 61.300 -0.318 0.000 1.339 147 I CB -0.393 37.337 38.000 -0.449 0.000 1.039 147 I HN 0.253 nan 8.210 nan 0.000 0.409 148 C N -0.028 118.955 119.300 -0.529 0.000 2.432 148 C HA -0.126 4.334 4.460 -0.000 0.000 0.280 148 C C 2.944 177.702 174.990 -0.386 0.000 1.353 148 C CA 0.749 59.472 59.018 -0.490 0.000 1.766 148 C CB -1.248 26.104 27.740 -0.647 0.000 1.924 148 C HN 0.449 nan 8.230 nan 0.000 0.509 149 R N 0.968 121.247 120.500 -0.368 0.000 2.075 149 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 149 R C 1.748 177.739 176.300 -0.514 0.000 1.114 149 R CA 1.509 57.383 56.100 -0.378 0.000 0.972 149 R CB -0.272 29.857 30.300 -0.284 0.000 0.869 149 R HN 0.440 nan 8.270 nan 0.000 0.437 150 D N 0.944 121.117 120.400 -0.379 0.000 2.088 150 D HA -0.213 4.427 4.640 -0.000 0.000 0.191 150 D C 1.989 178.114 176.300 -0.291 0.000 0.992 150 D CA 1.515 55.322 54.000 -0.322 0.000 0.831 150 D CB -0.422 40.285 40.800 -0.156 0.000 0.973 150 D HN 0.248 nan 8.370 nan 0.000 0.447 151 L N 0.906 122.009 121.223 -0.200 0.000 2.129 151 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 151 L C 2.472 179.264 176.870 -0.130 0.000 1.087 151 L CA 0.838 55.609 54.840 -0.116 0.000 0.757 151 L CB -0.457 41.556 42.059 -0.076 0.000 0.896 151 L HN -0.071 nan 8.230 nan 0.000 0.434 152 S N -1.394 114.169 115.700 -0.228 0.000 2.462 152 S HA -0.210 4.260 4.470 -0.000 0.000 0.243 152 S C 1.583 176.143 174.600 -0.067 0.000 1.003 152 S CA 1.129 59.218 58.200 -0.185 0.000 0.970 152 S CB -0.491 62.554 63.200 -0.258 0.000 0.762 152 S HN 0.600 nan 8.310 nan 0.000 0.510 153 H N -0.678 118.355 119.070 -0.062 0.000 2.544 153 H HA 0.184 4.740 4.556 -0.000 0.000 0.269 153 H C 1.488 176.796 175.328 -0.034 0.000 0.970 153 H CA 0.246 56.265 56.048 -0.048 0.000 1.219 153 H CB 0.288 30.024 29.762 -0.045 0.000 1.421 153 H HN 0.299 nan 8.280 nan 0.000 0.555 154 I N -0.207 120.409 120.570 0.076 0.000 2.429 154 I HA 0.139 4.309 4.170 -0.000 0.000 0.247 154 I C 1.430 177.563 176.117 0.026 0.000 1.099 154 I CA 0.841 62.167 61.300 0.043 0.000 1.422 154 I CB -0.476 37.541 38.000 0.029 0.000 1.112 154 I HN 0.194 nan 8.210 nan 0.000 0.430 155 G N 0.457 109.265 108.800 0.013 0.000 2.663 155 G HA2 0.305 4.265 3.960 -0.000 0.000 0.299 155 G HA3 0.305 4.265 3.960 -0.000 0.000 0.299 155 G C -0.209 174.690 174.900 -0.002 0.000 1.372 155 G CA 0.299 45.405 45.100 0.009 0.000 0.781 155 G HN 0.148 nan 8.290 nan 0.000 0.491 156 D N -0.685 119.717 120.400 0.003 0.000 2.240 156 D HA 0.274 4.914 4.640 -0.000 0.000 0.206 156 D C 1.104 177.413 176.300 0.015 0.000 0.963 156 D CA 0.921 54.921 54.000 0.000 0.000 0.863 156 D CB 0.371 41.178 40.800 0.012 0.000 0.973 156 D HN 0.601 nan 8.370 nan 0.000 0.501 157 A N 0.466 123.303 122.820 0.029 0.000 2.354 157 A HA 0.598 4.918 4.320 -0.000 0.000 0.321 157 A C -1.002 176.622 177.584 0.066 0.000 1.125 157 A CA -0.745 51.323 52.037 0.053 0.000 0.799 157 A CB 2.502 21.527 19.000 0.042 0.000 1.293 157 A HN 0.082 nan 8.150 nan 0.000 0.452 158 V N 1.966 121.950 119.914 0.117 0.000 2.540 158 V HA 0.577 4.697 4.120 -0.000 0.000 0.302 158 V C -0.988 175.216 176.094 0.183 0.000 1.035 158 V CA -0.468 61.928 62.300 0.160 0.000 0.873 158 V CB 1.775 33.728 31.823 0.217 0.000 0.992 158 V HN 0.721 nan 8.190 nan 0.000 0.428 159 V N 8.359 128.354 119.914 0.135 0.000 2.364 159 V HA 0.447 4.567 4.120 -0.000 0.000 0.272 159 V C 0.171 176.326 176.094 0.101 0.000 1.036 159 V CA -0.264 62.088 62.300 0.086 0.000 0.880 159 V CB 1.198 33.040 31.823 0.031 0.000 0.991 159 V HN 0.698 nan 8.190 nan 0.000 0.460 160 I N 4.150 124.794 120.570 0.122 0.000 2.297 160 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 160 I C 0.358 176.429 176.117 -0.077 0.000 1.033 160 I CA 0.285 61.573 61.300 -0.021 0.000 1.253 160 I CB 1.111 39.202 38.000 0.151 0.000 1.396 160 I HN 0.484 nan 8.210 nan 0.000 0.476 161 S N 5.472 121.074 115.700 -0.163 0.000 2.438 161 S HA 0.314 4.784 4.470 -0.000 0.000 0.316 161 S C -0.671 173.845 174.600 -0.140 0.000 1.084 161 S CA -0.464 57.671 58.200 -0.107 0.000 1.107 161 S CB 1.207 64.361 63.200 -0.076 0.000 0.981 161 S HN 0.696 nan 8.310 nan 0.000 0.466 162 C N 4.394 123.641 119.300 -0.089 0.000 2.298 162 C HA 0.871 5.331 4.460 -0.000 0.000 0.323 162 C C 0.609 175.571 174.990 -0.047 0.000 1.284 162 C CA -0.231 58.739 59.018 -0.081 0.000 1.577 162 C CB -0.843 26.862 27.740 -0.059 0.000 2.249 162 C HN 1.011 nan 8.230 nan 0.000 0.497 163 A N 4.761 127.555 122.820 -0.045 0.000 2.858 163 A HA 0.678 4.998 4.320 -0.000 0.000 0.232 163 A C 0.952 178.523 177.584 -0.022 0.000 1.258 163 A CA -0.264 51.756 52.037 -0.028 0.000 0.909 163 A CB 0.437 19.421 19.000 -0.027 0.000 1.491 163 A HN 0.741 nan 8.150 nan 0.000 0.472 164 K N 0.470 120.861 120.400 -0.016 0.000 1.973 164 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 164 K C 1.486 178.079 176.600 -0.012 0.000 1.045 164 K CA 2.680 58.960 56.287 -0.012 0.000 0.937 164 K CB -0.558 31.937 32.500 -0.008 0.000 0.721 164 K HN 0.742 nan 8.250 nan 0.000 0.438 165 D N -0.839 119.554 120.400 -0.011 0.000 2.088 165 D HA -0.067 4.573 4.640 -0.000 0.000 0.191 165 D C 1.134 177.428 176.300 -0.011 0.000 0.992 165 D CA 1.762 55.756 54.000 -0.009 0.000 0.831 165 D CB -0.582 40.214 40.800 -0.007 0.000 0.973 165 D HN 0.327 nan 8.370 nan 0.000 0.447 166 G N -0.738 108.051 108.800 -0.017 0.000 2.870 166 G HA2 0.463 4.423 3.960 -0.000 0.000 0.299 166 G HA3 0.463 4.423 3.960 -0.000 0.000 0.299 166 G C -1.674 173.197 174.900 -0.049 0.000 1.324 166 G CA -0.078 45.010 45.100 -0.021 0.000 0.808 166 G HN 0.279 nan 8.290 nan 0.000 0.535 167 V N -0.419 119.454 119.914 -0.067 0.000 2.715 167 V HA 0.866 4.986 4.120 -0.000 0.000 0.310 167 V C -0.878 175.081 176.094 -0.225 0.000 1.054 167 V CA -0.873 61.327 62.300 -0.167 0.000 0.928 167 V CB 1.794 33.496 31.823 -0.201 0.000 1.007 167 V HN 0.816 nan 8.190 nan 0.000 0.437 168 K N 4.732 124.925 120.400 -0.345 0.000 2.443 168 K HA 0.589 4.909 4.320 -0.000 0.000 0.252 168 K C -2.003 174.337 176.600 -0.434 0.000 0.933 168 K CA -0.514 55.607 56.287 -0.276 0.000 0.792 168 K CB 1.634 34.070 32.500 -0.107 0.000 1.185 168 K HN 0.569 nan 8.250 nan 0.000 0.425 169 F N 1.568 121.550 119.950 0.053 0.000 2.469 169 F HA 0.475 5.002 4.527 -0.000 0.000 0.332 169 F C 0.166 175.989 175.800 0.039 0.000 1.103 169 F CA -0.450 57.587 58.000 0.062 0.000 0.979 169 F CB 2.203 41.245 39.000 0.070 0.000 1.137 169 F HN 0.542 nan 8.300 nan 0.000 0.463 170 S N 1.186 116.998 115.700 0.186 0.000 2.570 170 S HA 0.981 5.451 4.470 -0.000 0.000 0.270 170 S C -1.145 173.507 174.600 0.087 0.000 1.149 170 S CA -0.764 57.503 58.200 0.111 0.000 0.837 170 S CB 1.888 65.127 63.200 0.064 0.000 1.124 170 S HN 1.145 nan 8.310 nan 0.000 0.465 171 A N 0.877 123.732 122.820 0.059 0.000 2.602 171 A HA 0.996 5.316 4.320 -0.000 0.000 0.290 171 A C -0.746 176.856 177.584 0.030 0.000 1.114 171 A CA -0.498 51.564 52.037 0.042 0.000 0.683 171 A CB 1.247 20.268 19.000 0.035 0.000 1.281 171 A HN 2.090 nan 8.150 nan 0.000 0.416 172 S N -1.144 114.570 115.700 0.023 0.000 2.550 172 S HA 0.944 5.414 4.470 -0.000 0.000 0.270 172 S C -0.142 174.467 174.600 0.015 0.000 1.145 172 S CA -0.138 58.073 58.200 0.018 0.000 0.852 172 S CB 1.371 64.580 63.200 0.015 0.000 1.119 172 S HN 2.456 nan 8.310 nan 0.000 0.465 173 G N 0.241 109.049 108.800 0.013 0.000 2.578 173 G HA2 0.487 4.447 3.960 -0.000 0.000 0.302 173 G HA3 0.487 4.447 3.960 -0.000 0.000 0.302 173 G C -0.189 174.717 174.900 0.009 0.000 1.243 173 G CA -0.588 44.519 45.100 0.011 0.000 0.843 173 G HN 0.593 nan 8.290 nan 0.000 0.486 174 E N -0.454 119.750 120.200 0.007 0.000 2.049 174 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 174 E C 1.816 178.418 176.600 0.004 0.000 1.007 174 E CA 1.717 58.120 56.400 0.004 0.000 0.809 174 E CB -0.337 29.364 29.700 0.001 0.000 0.749 174 E HN 0.358 nan 8.360 nan 0.000 0.450 175 L N -1.208 120.018 121.223 0.005 0.000 2.939 175 L HA 0.421 4.761 4.340 -0.000 0.000 0.239 175 L C 0.665 177.540 176.870 0.008 0.000 1.325 175 L CA 0.219 55.062 54.840 0.004 0.000 1.170 175 L CB -0.066 41.995 42.059 0.002 0.000 1.538 175 L HN 0.148 nan 8.230 nan 0.000 0.452 176 G N 1.037 109.842 108.800 0.008 0.000 2.542 176 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.235 176 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.235 176 G C -0.535 174.373 174.900 0.014 0.000 1.286 176 G CA -0.023 45.083 45.100 0.010 0.000 0.904 176 G HN 1.091 nan 8.290 nan 0.000 0.577 177 N N -1.158 117.552 118.700 0.016 0.000 2.825 177 N HA 0.817 5.557 4.740 -0.000 0.000 0.253 177 N C -0.208 175.315 175.510 0.022 0.000 1.426 177 N CA 0.498 53.560 53.050 0.020 0.000 0.851 177 N CB 1.382 39.880 38.487 0.018 0.000 1.470 177 N HN 2.000 nan 8.380 nan 0.000 0.517 178 G N -0.982 107.834 108.800 0.028 0.000 2.649 178 G HA2 0.645 4.605 3.960 -0.000 0.000 0.290 178 G HA3 0.645 4.605 3.960 -0.000 0.000 0.290 178 G C -2.028 172.897 174.900 0.043 0.000 1.426 178 G CA -0.911 44.208 45.100 0.031 0.000 0.794 178 G HN 1.131 nan 8.290 nan 0.000 0.483 179 N N -1.602 117.128 118.700 0.050 0.000 2.504 179 N HA 0.586 5.326 4.740 -0.000 0.000 0.268 179 N C -1.481 174.079 175.510 0.084 0.000 1.184 179 N CA -0.825 52.269 53.050 0.074 0.000 0.875 179 N CB 1.714 40.238 38.487 0.060 0.000 1.630 179 N HN 0.527 nan 8.380 nan 0.000 0.486 180 I N 0.142 120.793 120.570 0.136 0.000 2.441 180 I HA 0.424 4.594 4.170 -0.000 0.000 0.295 180 I C -0.407 175.810 176.117 0.167 0.000 0.994 180 I CA -0.794 60.594 61.300 0.145 0.000 1.144 180 I CB 1.835 39.935 38.000 0.167 0.000 1.314 180 I HN 0.339 nan 8.210 nan 0.000 0.445 181 K N 6.736 127.203 120.400 0.112 0.000 2.323 181 K HA 0.666 4.986 4.320 -0.000 0.000 0.259 181 K C -1.305 175.349 176.600 0.090 0.000 0.947 181 K CA -0.605 55.731 56.287 0.082 0.000 0.819 181 K CB 2.361 34.886 32.500 0.042 0.000 1.109 181 K HN 0.453 nan 8.250 nan 0.000 0.429 182 L N 1.806 123.086 121.223 0.095 0.000 2.329 182 L HA 0.477 4.817 4.340 -0.000 0.000 0.279 182 L C -0.394 176.504 176.870 0.046 0.000 1.014 182 L CA -0.652 54.243 54.840 0.092 0.000 0.814 182 L CB 2.076 44.226 42.059 0.152 0.000 1.257 182 L HN 0.606 nan 8.230 nan 0.000 0.424 183 S N 1.150 116.872 115.700 0.036 0.000 2.568 183 S HA 0.401 4.871 4.470 -0.000 0.000 0.293 183 S C -0.750 173.860 174.600 0.017 0.000 1.089 183 S CA -0.784 57.428 58.200 0.019 0.000 0.945 183 S CB 2.203 65.412 63.200 0.015 0.000 1.077 183 S HN 0.495 nan 8.310 nan 0.000 0.485 184 Q N 1.470 121.276 119.800 0.009 0.000 2.428 184 Q HA 0.191 4.531 4.340 -0.000 0.000 0.276 184 Q C 0.683 176.687 176.000 0.007 0.000 1.059 184 Q CA 0.212 56.019 55.803 0.006 0.000 0.923 184 Q CB 0.415 29.153 28.738 0.001 0.000 1.283 184 Q HN 0.810 nan 8.270 nan 0.000 0.447 185 T N -1.738 112.820 114.554 0.007 0.000 2.888 185 T HA 0.687 5.037 4.350 -0.000 0.000 0.283 185 T C 0.108 174.810 174.700 0.004 0.000 1.013 185 T CA -0.386 61.718 62.100 0.007 0.000 0.938 185 T CB 1.397 70.270 68.868 0.008 0.000 1.298 185 T HN 0.717 nan 8.240 nan 0.000 0.580 192 E N 1.159 121.363 120.200 0.007 0.000 2.558 192 E HA 0.145 4.495 4.350 -0.000 0.000 0.205 192 E C 0.306 176.914 176.600 0.015 0.000 1.006 192 E CA 0.118 56.525 56.400 0.011 0.000 0.961 192 E CB 0.595 30.305 29.700 0.016 0.000 1.044 192 E HN 0.227 nan 8.360 nan 0.000 0.465 193 E N 0.337 120.545 120.200 0.012 0.000 2.541 193 E HA 0.233 4.583 4.350 -0.000 0.000 0.219 193 E C 0.441 177.050 176.600 0.015 0.000 0.922 193 E CA -0.165 56.244 56.400 0.015 0.000 1.095 193 E CB 0.901 30.609 29.700 0.013 0.000 1.112 193 E HN 0.134 nan 8.360 nan 0.000 0.516 194 A N 1.208 124.034 122.820 0.010 0.000 2.264 194 A HA 0.552 4.872 4.320 -0.000 0.000 0.304 194 A C -0.209 177.380 177.584 0.008 0.000 1.100 194 A CA -0.394 51.649 52.037 0.009 0.000 0.839 194 A CB 0.976 19.979 19.000 0.004 0.000 1.121 194 A HN 0.011 nan 8.150 nan 0.000 0.496 195 V N 1.425 121.345 119.914 0.010 0.000 2.407 195 V HA 0.525 4.645 4.120 -0.000 0.000 0.291 195 V C 0.166 176.260 176.094 0.000 0.000 1.018 195 V CA -0.099 62.206 62.300 0.009 0.000 0.842 195 V CB 1.419 33.258 31.823 0.027 0.000 0.996 195 V HN 1.111 nan 8.190 nan 0.000 0.426 196 T N 3.584 118.131 114.554 -0.011 0.000 2.855 196 T HA 0.857 5.207 4.350 -0.000 0.000 0.281 196 T C -0.697 173.990 174.700 -0.021 0.000 1.007 196 T CA -0.615 61.476 62.100 -0.015 0.000 1.009 196 T CB 1.775 70.631 68.868 -0.021 0.000 0.983 196 T HN 0.355 nan 8.240 nan 0.000 0.455 197 I N 1.554 122.113 120.570 -0.018 0.000 2.582 197 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 197 I C -0.452 175.655 176.117 -0.018 0.000 1.066 197 I CA -0.889 60.399 61.300 -0.021 0.000 1.053 197 I CB 2.559 40.548 38.000 -0.017 0.000 1.241 197 I HN 0.728 nan 8.210 nan 0.000 0.421 198 E N 6.560 126.749 120.200 -0.018 0.000 2.437 198 E HA 0.335 4.685 4.350 -0.000 0.000 0.238 198 E C -0.981 175.618 176.600 -0.002 0.000 0.969 198 E CA -0.556 55.838 56.400 -0.010 0.000 0.759 198 E CB 1.923 31.617 29.700 -0.009 0.000 1.283 198 E HN 0.341 nan 8.360 nan 0.000 0.416 199 M N 3.633 123.232 119.600 -0.003 0.000 2.061 199 M HA 0.272 4.752 4.480 -0.000 0.000 0.346 199 M C -0.281 176.022 176.300 0.004 0.000 1.112 199 M CA -0.171 55.130 55.300 0.001 0.000 1.021 199 M CB 0.537 33.133 32.600 -0.006 0.000 1.530 199 M HN 0.345 nan 8.290 nan 0.000 0.437 200 N N 2.826 121.532 118.700 0.010 0.000 2.432 200 N HA 0.121 4.860 4.740 -0.000 0.000 0.174 200 N C -0.622 174.892 175.510 0.006 0.000 1.037 200 N CA 0.564 53.619 53.050 0.008 0.000 0.892 200 N CB 0.745 39.239 38.487 0.011 0.000 1.049 200 N HN 0.653 nan 8.380 nan 0.000 0.442 201 E N 0.300 120.506 120.200 0.010 0.000 2.291 201 E HA 0.341 4.691 4.350 -0.000 0.000 0.276 201 E C -2.805 173.801 176.600 0.009 0.000 0.896 201 E CA -1.797 54.608 56.400 0.008 0.000 0.774 201 E CB 2.822 32.529 29.700 0.010 0.000 1.227 201 E HN -0.099 nan 8.360 nan 0.000 0.413 202 P HA 0.006 nan 4.420 nan 0.000 0.266 202 P C -0.974 176.329 177.300 0.005 0.000 1.195 202 P CA 0.065 63.164 63.100 -0.002 0.000 0.768 202 P CB 0.612 32.308 31.700 -0.006 0.000 0.838 203 V N 3.284 123.202 119.914 0.005 0.000 2.962 203 V HA 0.550 4.670 4.120 -0.000 0.000 0.313 203 V C -0.441 175.658 176.094 0.008 0.000 1.099 203 V CA -0.486 61.825 62.300 0.018 0.000 0.971 203 V CB 2.171 34.022 31.823 0.048 0.000 1.028 203 V HN 0.476 nan 8.190 nan 0.000 0.430 204 Q N 2.694 122.501 119.800 0.013 0.000 2.263 204 Q HA 0.772 5.112 4.340 -0.000 0.000 0.262 204 Q C -2.376 173.619 176.000 -0.008 0.000 0.984 204 Q CA -0.441 55.361 55.803 -0.001 0.000 0.813 204 Q CB 2.100 30.829 28.738 -0.015 0.000 1.299 204 Q HN 0.726 nan 8.270 nan 0.000 0.428 205 L N 1.843 123.059 121.223 -0.012 0.000 2.465 205 L HA 0.614 4.954 4.340 -0.000 0.000 0.257 205 L C -0.913 175.794 176.870 -0.272 0.000 0.988 205 L CA -0.736 54.014 54.840 -0.150 0.000 0.827 205 L CB 2.991 44.995 42.059 -0.091 0.000 1.397 205 L HN 0.599 nan 8.230 nan 0.000 0.410 206 T N 1.397 115.659 114.554 -0.486 0.000 2.771 206 T HA 0.706 5.056 4.350 -0.000 0.000 0.281 206 T C -0.936 173.358 174.700 -0.675 0.000 0.982 206 T CA -0.246 61.628 62.100 -0.376 0.000 0.978 206 T CB 0.626 69.376 68.868 -0.196 0.000 0.930 206 T HN 0.105 nan 8.240 nan 0.000 0.447 207 F N 0.872 120.871 119.950 0.080 0.000 2.620 207 F HA 0.694 5.221 4.527 -0.000 0.000 0.320 207 F C 0.247 176.087 175.800 0.068 0.000 1.069 207 F CA -1.488 56.562 58.000 0.084 0.000 0.953 207 F CB 1.364 40.437 39.000 0.121 0.000 1.322 207 F HN 0.579 nan 8.300 nan 0.000 0.479 208 A N 2.065 125.051 122.820 0.276 0.000 2.309 208 A HA 0.479 4.799 4.320 -0.000 0.000 0.290 208 A C 0.769 178.432 177.584 0.133 0.000 1.206 208 A CA -0.348 51.808 52.037 0.198 0.000 0.850 208 A CB 0.038 19.209 19.000 0.286 0.000 1.118 208 A HN 0.951 nan 8.150 nan 0.000 0.523 209 L N 2.051 123.293 121.223 0.030 0.000 2.187 209 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 209 L C 2.719 179.453 176.870 -0.227 0.000 1.100 209 L CA 1.562 56.346 54.840 -0.094 0.000 0.765 209 L CB -0.358 41.635 42.059 -0.109 0.000 0.904 209 L HN 0.964 nan 8.230 nan 0.000 0.437 210 R N -0.348 120.024 120.500 -0.213 0.000 2.103 210 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 210 R C 2.241 178.079 176.300 -0.770 0.000 1.142 210 R CA 2.024 57.836 56.100 -0.480 0.000 0.960 210 R CB -0.308 29.749 30.300 -0.405 0.000 0.858 210 R HN 0.273 nan 8.270 nan 0.000 0.439 211 Y N 0.384 120.451 120.300 -0.388 0.000 2.286 211 Y HA -0.021 4.529 4.550 -0.000 0.000 0.293 211 Y C 2.158 177.437 175.900 -1.034 0.000 1.124 211 Y CA 0.806 58.613 58.100 -0.489 0.000 1.178 211 Y CB -0.197 38.090 38.460 -0.288 0.000 1.010 211 Y HN -0.010 nan 8.280 nan 0.000 0.536 212 L N 0.007 120.852 121.223 -0.631 0.000 2.042 212 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 212 L C 1.967 178.548 176.870 -0.483 0.000 1.076 212 L CA 1.285 55.784 54.840 -0.569 0.000 0.749 212 L CB -0.545 41.372 42.059 -0.237 0.000 0.893 212 L HN 0.307 nan 8.230 nan 0.000 0.432 213 N N -0.418 117.985 118.700 -0.494 0.000 2.289 213 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 213 N C 1.725 177.028 175.510 -0.346 0.000 1.016 213 N CA 1.306 54.093 53.050 -0.439 0.000 0.872 213 N CB -0.150 38.039 38.487 -0.497 0.000 0.973 213 N HN 0.223 nan 8.380 nan 0.000 0.433 214 F N 0.494 120.242 119.950 -0.336 0.000 2.187 214 F HA 0.023 4.550 4.527 -0.000 0.000 0.295 214 F C 1.936 177.662 175.800 -0.123 0.000 1.091 214 F CA 0.309 58.189 58.000 -0.200 0.000 1.308 214 F CB -0.779 38.127 39.000 -0.157 0.000 1.030 214 F HN -0.092 nan 8.300 nan 0.000 0.487 215 F N 0.651 120.478 119.950 -0.206 0.000 2.161 215 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 215 F C 2.755 178.406 175.800 -0.249 0.000 1.089 215 F CA 1.501 59.107 58.000 -0.657 0.000 1.282 215 F CB -2.333 36.404 39.000 -0.439 0.000 1.010 215 F HN 0.042 nan 8.300 nan 0.000 0.485 216 T N -2.414 112.195 114.554 0.091 0.000 3.098 216 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 216 T C 1.576 176.256 174.700 -0.033 0.000 1.145 216 T CA 0.551 62.693 62.100 0.070 0.000 1.092 216 T CB -0.286 68.545 68.868 -0.061 0.000 0.908 216 T HN 0.041 nan 8.240 nan 0.000 0.526 217 K N 1.256 121.643 120.400 -0.022 0.000 2.515 217 K HA 0.258 4.578 4.320 -0.000 0.000 0.196 217 K C 2.002 178.558 176.600 -0.073 0.000 1.038 217 K CA 0.795 57.073 56.287 -0.015 0.000 0.967 217 K CB -0.399 32.133 32.500 0.054 0.000 0.780 217 K HN 0.591 nan 8.250 nan 0.000 0.483 218 A N 0.504 123.199 122.820 -0.209 0.000 2.275 218 A HA 0.022 4.342 4.320 -0.000 0.000 0.212 218 A C 1.876 179.142 177.584 -0.531 0.000 1.201 218 A CA 0.426 52.221 52.037 -0.403 0.000 0.843 218 A CB -0.312 18.324 19.000 -0.606 0.000 0.873 218 A HN 0.168 nan 8.150 nan 0.000 0.492 219 T N 2.017 116.376 114.554 -0.326 0.000 2.685 219 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 219 T C -0.416 174.268 174.700 -0.028 0.000 1.034 219 T CA 1.933 63.989 62.100 -0.072 0.000 1.149 219 T CB -1.195 67.694 68.868 0.034 0.000 0.860 219 T HN 0.534 nan 8.240 nan 0.000 0.449 220 P HA 0.115 nan 4.420 nan 0.000 0.244 220 P C 0.996 178.288 177.300 -0.014 0.000 1.211 220 P CA 0.622 63.711 63.100 -0.019 0.000 0.760 220 P CB -0.284 31.402 31.700 -0.023 0.000 0.961 221 L N -1.840 119.366 121.223 -0.029 0.000 2.416 221 L HA 0.172 4.512 4.340 -0.000 0.000 0.216 221 L C 1.136 178.042 176.870 0.059 0.000 1.098 221 L CA 0.446 55.286 54.840 0.000 0.000 0.840 221 L CB 0.175 42.218 42.059 -0.027 0.000 0.981 221 L HN -0.004 nan 8.230 nan 0.000 0.462 222 S N -2.336 113.429 115.700 0.108 0.000 2.537 222 S HA 0.263 4.733 4.470 -0.000 0.000 0.270 222 S C 0.596 175.274 174.600 0.131 0.000 1.142 222 S CA -0.531 57.750 58.200 0.135 0.000 0.870 222 S CB 1.836 65.156 63.200 0.199 0.000 1.112 222 S HN 0.010 nan 8.310 nan 0.000 0.466 223 S N 1.487 117.238 115.700 0.085 0.000 2.406 223 S HA 0.075 4.545 4.470 -0.000 0.000 0.228 223 S C 1.075 175.719 174.600 0.074 0.000 1.020 223 S CA 1.273 59.514 58.200 0.068 0.000 0.965 223 S CB -0.248 62.977 63.200 0.041 0.000 0.798 223 S HN 1.006 nan 8.310 nan 0.000 0.488 224 T N -1.310 113.284 114.554 0.066 0.000 2.916 224 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 224 T C -1.014 173.676 174.700 -0.018 0.000 1.064 224 T CA -0.772 61.343 62.100 0.024 0.000 1.011 224 T CB 2.002 70.863 68.868 -0.012 0.000 1.152 224 T HN -0.040 nan 8.240 nan 0.000 0.510 225 V N 1.774 121.606 119.914 -0.137 0.000 2.888 225 V HA 0.817 4.937 4.120 -0.000 0.000 0.309 225 V C -0.578 175.300 176.094 -0.359 0.000 1.114 225 V CA -0.022 62.052 62.300 -0.377 0.000 0.940 225 V CB 2.308 33.765 31.823 -0.609 0.000 1.021 225 V HN 1.469 nan 8.190 nan 0.000 0.426 226 T N 5.063 119.381 114.554 -0.393 0.000 2.823 226 T HA 0.753 5.103 4.350 -0.000 0.000 0.279 226 T C -0.845 173.611 174.700 -0.406 0.000 0.998 226 T CA -0.633 61.269 62.100 -0.330 0.000 0.994 226 T CB 1.271 69.986 68.868 -0.254 0.000 0.960 226 T HN 0.619 nan 8.240 nan 0.000 0.448 227 L N 2.776 123.783 121.223 -0.361 0.000 2.313 227 L HA 0.593 4.933 4.340 -0.000 0.000 0.283 227 L C -0.044 176.646 176.870 -0.299 0.000 1.013 227 L CA -0.861 53.763 54.840 -0.361 0.000 0.816 227 L CB 2.076 43.943 42.059 -0.320 0.000 1.236 227 L HN 0.709 nan 8.230 nan 0.000 0.419 228 S N 4.531 119.999 115.700 -0.387 0.000 2.640 228 S HA 0.708 5.178 4.470 -0.000 0.000 0.320 228 S C -0.344 174.024 174.600 -0.386 0.000 1.097 228 S CA -0.675 57.234 58.200 -0.485 0.000 1.092 228 S CB 1.233 63.876 63.200 -0.928 0.000 0.988 228 S HN 0.482 nan 8.310 nan 0.000 0.470 229 M N 1.758 121.317 119.600 -0.068 0.000 2.821 229 M HA 0.743 5.223 4.480 -0.000 0.000 0.304 229 M C -0.118 176.366 176.300 0.307 0.000 1.233 229 M CA -0.726 54.659 55.300 0.143 0.000 0.851 229 M CB 2.108 34.791 32.600 0.139 0.000 1.723 229 M HN 0.537 nan 8.290 nan 0.000 0.493 230 S N -0.205 115.663 115.700 0.280 0.000 2.586 230 S HA 0.625 5.095 4.470 -0.000 0.000 0.277 230 S C -1.581 173.104 174.600 0.142 0.000 1.131 230 S CA -0.703 57.616 58.200 0.198 0.000 0.848 230 S CB 1.286 64.595 63.200 0.182 0.000 1.091 230 S HN 0.902 nan 8.310 nan 0.000 0.453 231 A N 2.601 125.470 122.820 0.082 0.000 2.566 231 A HA 0.394 4.714 4.320 -0.000 0.000 0.245 231 A C 0.591 178.208 177.584 0.055 0.000 1.056 231 A CA 1.241 53.312 52.037 0.056 0.000 0.757 231 A CB -0.817 18.200 19.000 0.029 0.000 0.979 231 A HN 1.388 nan 8.150 nan 0.000 0.508 232 D N -0.733 119.697 120.400 0.050 0.000 2.697 232 D HA -0.079 4.561 4.640 -0.000 0.000 0.235 232 D C -0.217 176.126 176.300 0.072 0.000 1.167 232 D CA 1.608 55.634 54.000 0.044 0.000 0.656 232 D CB -1.327 39.485 40.800 0.021 0.000 1.025 232 D HN 1.567 nan 8.370 nan 0.000 0.419 233 V N -3.744 116.248 119.914 0.130 0.000 3.216 233 V HA 0.837 4.957 4.120 -0.000 0.000 0.302 233 V C -2.710 173.544 176.094 0.266 0.000 1.286 233 V CA -2.031 60.368 62.300 0.166 0.000 1.048 233 V CB 2.039 33.956 31.823 0.157 0.000 1.081 233 V HN -0.099 nan 8.190 nan 0.000 0.442 234 P HA 0.328 nan 4.420 nan 0.000 0.268 234 P C -0.499 177.008 177.300 0.344 0.000 1.204 234 P CA -0.011 63.298 63.100 0.348 0.000 0.768 234 P CB 0.434 32.321 31.700 0.312 0.000 0.842 235 L N 5.124 126.497 121.223 0.250 0.000 2.426 235 L HA 0.259 4.599 4.340 -0.000 0.000 0.271 235 L C -0.834 175.960 176.870 -0.126 0.000 1.169 235 L CA 0.137 54.948 54.840 -0.048 0.000 0.836 235 L CB 0.566 42.226 42.059 -0.664 0.000 1.112 235 L HN 0.071 nan 8.230 nan 0.000 0.465 236 V N 5.582 125.317 119.914 -0.299 0.000 2.417 236 V HA 0.477 4.597 4.120 -0.000 0.000 0.291 236 V C -0.325 175.506 176.094 -0.439 0.000 1.024 236 V CA -0.623 61.385 62.300 -0.486 0.000 0.861 236 V CB 1.551 32.980 31.823 -0.656 0.000 0.985 236 V HN 0.607 nan 8.190 nan 0.000 0.436 237 V N 4.688 124.367 119.914 -0.393 0.000 2.350 237 V HA 0.492 4.612 4.120 -0.000 0.000 0.285 237 V C -0.178 175.741 176.094 -0.292 0.000 1.014 237 V CA -0.456 61.655 62.300 -0.315 0.000 0.831 237 V CB 1.526 33.299 31.823 -0.082 0.000 1.000 237 V HN 0.983 nan 8.190 nan 0.000 0.433 238 E N 4.138 124.097 120.200 -0.402 0.000 2.234 238 E HA 0.558 4.908 4.350 -0.000 0.000 0.266 238 E C -1.980 174.405 176.600 -0.357 0.000 0.877 238 E CA -0.659 55.562 56.400 -0.298 0.000 0.758 238 E CB 1.842 31.363 29.700 -0.299 0.000 1.170 238 E HN 0.613 nan 8.360 nan 0.000 0.415 239 Y N 2.837 123.129 120.300 -0.013 0.000 2.328 239 Y HA 0.322 4.872 4.550 0.000 0.000 0.336 239 Y C 0.150 176.067 175.900 0.029 0.000 0.960 239 Y CA -1.070 57.043 58.100 0.021 0.000 1.134 239 Y CB 1.387 39.894 38.460 0.078 0.000 1.166 239 Y HN 0.230 nan 8.280 nan 0.000 0.464 240 K N 4.184 124.669 120.400 0.141 0.000 2.218 240 K HA 0.378 4.698 4.320 -0.000 0.000 0.276 240 K C -0.378 176.289 176.600 0.112 0.000 1.022 240 K CA -0.166 56.188 56.287 0.112 0.000 0.946 240 K CB 1.176 33.704 32.500 0.046 0.000 1.000 240 K HN 0.716 nan 8.250 nan 0.000 0.468 241 I N 2.489 123.116 120.570 0.095 0.000 2.578 241 I HA 0.097 4.267 4.170 -0.000 0.000 0.284 241 I C 0.169 176.308 176.117 0.037 0.000 1.156 241 I CA -0.715 60.618 61.300 0.055 0.000 1.165 241 I CB 0.627 38.647 38.000 0.033 0.000 1.567 241 I HN 0.547 nan 8.210 nan 0.000 0.546 242 A N 4.227 127.067 122.820 0.033 0.000 2.212 242 A HA -0.217 4.103 4.320 -0.000 0.000 0.321 242 A C 1.160 178.753 177.584 0.014 0.000 0.822 242 A CA 1.125 53.175 52.037 0.021 0.000 1.377 242 A CB -0.439 18.569 19.000 0.014 0.000 0.654 242 A HN 0.922 nan 8.150 nan 0.000 0.282 243 D N 0.265 120.678 120.400 0.021 0.000 2.921 243 D HA -0.262 4.378 4.640 -0.000 0.000 0.202 243 D C 0.932 177.247 176.300 0.025 0.000 1.082 243 D CA 1.922 55.935 54.000 0.021 0.000 1.014 243 D CB -0.816 39.992 40.800 0.012 0.000 1.120 243 D HN 0.659 nan 8.370 nan 0.000 0.416 244 M N -0.519 119.093 119.600 0.021 0.000 2.412 244 M HA 0.257 4.737 4.480 -0.000 0.000 0.263 244 M C 1.657 177.987 176.300 0.051 0.000 1.122 244 M CA 2.195 57.511 55.300 0.027 0.000 1.179 244 M CB 0.250 32.840 32.600 -0.016 0.000 1.335 244 M HN 0.317 nan 8.290 nan 0.000 0.465 245 G N -0.924 107.906 108.800 0.049 0.000 2.530 245 G HA2 0.123 4.083 3.960 -0.000 0.000 0.081 245 G HA3 0.123 4.083 3.960 -0.000 0.000 0.081 245 G C -0.847 174.121 174.900 0.114 0.000 1.062 245 G CA -0.088 45.049 45.100 0.062 0.000 1.108 245 G HN 0.556 nan 8.290 nan 0.000 0.466 246 H N -1.426 117.634 119.070 -0.016 0.000 2.883 246 H HA 0.761 5.317 4.556 0.000 0.000 0.277 246 H C -2.236 173.054 175.328 -0.063 0.000 1.451 246 H CA -0.785 55.247 56.048 -0.026 0.000 1.157 246 H CB 1.498 31.237 29.762 -0.039 0.000 1.851 246 H HN 1.201 nan 8.280 nan 0.000 0.566 247 L N 1.309 122.569 121.223 0.063 0.000 2.491 247 L HA 0.447 4.787 4.340 -0.000 0.000 0.267 247 L C -1.229 175.585 176.870 -0.094 0.000 0.971 247 L CA -0.246 54.521 54.840 -0.122 0.000 0.857 247 L CB 1.539 43.525 42.059 -0.122 0.000 1.226 247 L HN 0.639 nan 8.230 nan 0.000 0.408 248 K N 4.571 124.846 120.400 -0.209 0.000 2.244 248 K HA 0.580 4.900 4.320 -0.000 0.000 0.260 248 K C -1.708 174.585 176.600 -0.512 0.000 0.951 248 K CA -0.480 55.631 56.287 -0.292 0.000 0.826 248 K CB 1.820 34.200 32.500 -0.200 0.000 1.108 248 K HN 0.389 nan 8.250 nan 0.000 0.433 249 Y N 1.873 121.896 120.300 -0.462 0.000 2.328 249 Y HA 0.289 4.839 4.550 -0.000 0.000 0.336 249 Y C -0.849 174.672 175.900 -0.632 0.000 0.960 249 Y CA -0.752 56.952 58.100 -0.661 0.000 1.134 249 Y CB 1.016 38.660 38.460 -1.360 0.000 1.166 249 Y HN 0.436 nan 8.280 nan 0.000 0.464 250 Y N 3.952 124.175 120.300 -0.128 0.000 2.331 250 Y HA 0.490 5.040 4.550 -0.000 0.000 0.338 250 Y C -0.612 175.352 175.900 0.106 0.000 0.976 250 Y CA -0.895 57.194 58.100 -0.019 0.000 1.137 250 Y CB 1.335 39.802 38.460 0.013 0.000 1.172 250 Y HN 0.447 nan 8.280 nan 0.000 0.478 251 L N 3.633 125.044 121.223 0.314 0.000 2.333 251 L HA 0.829 5.169 4.340 -0.000 0.000 0.280 251 L C -0.284 176.809 176.870 0.372 0.000 1.004 251 L CA -0.855 54.216 54.840 0.386 0.000 0.820 251 L CB 1.072 43.408 42.059 0.462 0.000 1.247 251 L HN 0.679 nan 8.230 nan 0.000 0.416 252 A N 7.599 130.592 122.820 0.287 0.000 2.401 252 A HA 0.651 4.971 4.320 -0.000 0.000 0.259 252 A C -2.358 175.410 177.584 0.307 0.000 1.103 252 A CA -0.955 51.235 52.037 0.255 0.000 0.789 252 A CB -0.566 18.512 19.000 0.129 0.000 1.035 252 A HN 0.649 nan 8.150 nan 0.000 0.491 253 P HA 0.250 nan 4.420 nan 0.000 0.275 253 P C -0.836 176.403 177.300 -0.102 0.000 1.266 253 P CA -0.348 62.682 63.100 -0.118 0.000 0.793 253 P CB 0.708 32.244 31.700 -0.272 0.000 1.074 254 K N 0.340 120.621 120.400 -0.199 0.000 2.159 254 K HA 0.480 4.800 4.320 -0.000 0.000 0.266 254 K C -0.179 176.360 176.600 -0.101 0.000 0.975 254 K CA -0.706 55.520 56.287 -0.101 0.000 0.865 254 K CB 0.681 33.132 32.500 -0.081 0.000 1.087 254 K HN 0.297 nan 8.250 nan 0.000 0.446 255 I N 2.079 122.616 120.570 -0.054 0.000 2.707 255 I HA 0.197 4.367 4.170 -0.000 0.000 0.309 255 I C 0.474 176.572 176.117 -0.032 0.000 1.001 255 I CA -0.040 61.234 61.300 -0.042 0.000 1.129 255 I CB 1.679 39.665 38.000 -0.023 0.000 1.308 255 I HN 0.681 nan 8.210 nan 0.000 0.466 256 E N 2.148 122.331 120.200 -0.028 0.000 2.266 256 E HA 0.607 4.957 4.350 -0.000 0.000 0.277 256 E C -0.392 176.201 176.600 -0.012 0.000 1.018 256 E CA -0.060 56.328 56.400 -0.020 0.000 0.840 256 E CB 0.160 29.848 29.700 -0.020 0.000 1.082 256 E HN 0.800 nan 8.360 nan 0.000 0.395 257 D N 0.000 120.395 120.400 -0.008 0.000 6.856 257 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 257 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 257 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683