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_C DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNXEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSQTXXXXX 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 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 F N 4.069 123.952 119.950 -0.111 0.000 2.385 2 F HA 0.753 5.280 4.527 0.000 0.000 0.336 2 F C -0.694 174.993 175.800 -0.187 0.000 1.100 2 F CA -0.023 57.870 58.000 -0.178 0.000 1.116 2 F CB 1.095 39.996 39.000 -0.166 0.000 1.166 2 F HN 0.696 nan 8.300 nan 0.000 0.511 3 E N 4.046 123.619 120.200 -1.046 0.000 2.428 3 E HA 0.602 4.952 4.350 -0.000 0.000 0.307 3 E C -2.140 173.925 176.600 -0.892 0.000 0.902 3 E CA -0.491 55.336 56.400 -0.956 0.000 0.799 3 E CB 1.021 30.467 29.700 -0.423 0.000 1.351 3 E HN 0.908 nan 8.360 nan 0.000 0.392 4 A N 4.520 126.821 122.820 -0.863 0.000 2.371 4 A HA 0.736 5.056 4.320 -0.000 0.000 0.311 4 A C -1.025 176.590 177.584 0.053 0.000 1.068 4 A CA -0.737 51.127 52.037 -0.289 0.000 0.744 4 A CB 1.488 20.368 19.000 -0.200 0.000 1.239 4 A HN 0.553 nan 8.150 nan 0.000 0.435 5 R N 2.331 122.967 120.500 0.227 0.000 2.310 5 R HA 0.570 4.910 4.340 -0.000 0.000 0.324 5 R C -1.950 174.513 176.300 0.272 0.000 0.955 5 R CA -0.615 55.603 56.100 0.197 0.000 0.830 5 R CB 0.945 31.310 30.300 0.108 0.000 1.154 5 R HN 0.585 nan 8.270 nan 0.000 0.458 6 L N 6.313 127.641 121.223 0.175 0.000 2.318 6 L HA 0.250 4.590 4.340 -0.000 0.000 0.277 6 L C 0.315 177.185 176.870 -0.000 0.000 1.008 6 L CA -0.126 54.713 54.840 -0.002 0.000 0.846 6 L CB 1.820 43.806 42.059 -0.121 0.000 1.220 6 L HN 0.572 nan 8.230 nan 0.000 0.423 7 V N 3.188 123.096 119.914 -0.009 0.000 2.358 7 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 7 V C 1.258 177.340 176.094 -0.020 0.000 1.047 7 V CA 1.642 63.941 62.300 -0.001 0.000 1.035 7 V CB -0.473 31.352 31.823 0.003 0.000 0.658 7 V HN 0.816 nan 8.190 nan 0.000 0.452 8 Q N 0.300 120.072 119.800 -0.047 0.000 2.938 8 Q HA 0.217 4.557 4.340 -0.000 0.000 0.343 8 Q C 1.747 177.711 176.000 -0.060 0.000 1.185 8 Q CA 0.308 56.081 55.803 -0.050 0.000 0.939 8 Q CB 0.057 28.762 28.738 -0.055 0.000 1.480 8 Q HN 0.605 nan 8.270 nan 0.000 0.442 9 G N 0.938 109.710 108.800 -0.048 0.000 2.581 9 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.223 9 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.223 9 G C 1.575 176.433 174.900 -0.071 0.000 1.094 9 G CA 1.328 46.397 45.100 -0.051 0.000 0.736 9 G HN 0.589 nan 8.290 nan 0.000 0.588 10 S N 0.227 115.885 115.700 -0.070 0.000 2.440 10 S HA -0.054 4.416 4.470 -0.000 0.000 0.238 10 S C 2.229 176.801 174.600 -0.047 0.000 1.010 10 S CA 1.020 59.180 58.200 -0.066 0.000 0.972 10 S CB -0.313 62.855 63.200 -0.053 0.000 0.774 10 S HN 0.411 nan 8.310 nan 0.000 0.501 11 I N 0.397 120.940 120.570 -0.045 0.000 2.179 11 I HA -0.131 4.039 4.170 -0.000 0.000 0.242 11 I C 2.477 178.592 176.117 -0.003 0.000 1.088 11 I CA 1.030 62.311 61.300 -0.032 0.000 1.357 11 I CB -0.325 37.640 38.000 -0.059 0.000 1.051 11 I HN 0.315 nan 8.210 nan 0.000 0.409 12 L N 0.940 122.166 121.223 0.005 0.000 2.083 12 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 12 L C 2.376 179.274 176.870 0.046 0.000 1.083 12 L CA 1.850 56.728 54.840 0.064 0.000 0.752 12 L CB -0.632 41.474 42.059 0.077 0.000 0.899 12 L HN 0.092 nan 8.230 nan 0.000 0.433 13 K N -0.588 119.803 120.400 -0.014 0.000 2.026 13 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 13 K C 2.093 178.692 176.600 -0.002 0.000 1.048 13 K CA 1.705 57.974 56.287 -0.031 0.000 0.929 13 K CB -0.210 32.242 32.500 -0.078 0.000 0.713 13 K HN 0.285 nan 8.250 nan 0.000 0.439 14 K N 0.697 121.094 120.400 -0.006 0.000 2.103 14 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 14 K C 2.114 178.726 176.600 0.020 0.000 1.048 14 K CA 1.159 57.445 56.287 -0.002 0.000 0.930 14 K CB -0.150 32.342 32.500 -0.013 0.000 0.716 14 K HN -0.055 nan 8.250 nan 0.000 0.444 15 V N 1.369 121.309 119.914 0.044 0.000 2.295 15 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 15 V C 2.116 178.271 176.094 0.101 0.000 1.049 15 V CA 1.596 63.938 62.300 0.070 0.000 1.024 15 V CB -0.329 31.566 31.823 0.120 0.000 0.648 15 V HN 0.203 nan 8.190 nan 0.000 0.447 16 L N -0.402 120.896 121.223 0.125 0.000 2.201 16 L HA -0.083 4.256 4.340 -0.000 0.000 0.212 16 L C 2.411 179.333 176.870 0.086 0.000 1.105 16 L CA 1.523 56.443 54.840 0.134 0.000 0.775 16 L CB -0.639 41.497 42.059 0.128 0.000 0.913 16 L HN 0.274 nan 8.230 nan 0.000 0.440 17 E N -0.618 119.616 120.200 0.057 0.000 2.418 17 E HA -0.007 4.343 4.350 -0.000 0.000 0.197 17 E C 1.927 178.562 176.600 0.057 0.000 1.026 17 E CA 0.893 57.318 56.400 0.042 0.000 0.862 17 E CB 0.108 29.819 29.700 0.018 0.000 0.799 17 E HN 0.460 nan 8.360 nan 0.000 0.518 18 A N -0.363 122.503 122.820 0.077 0.000 2.303 18 A HA 0.194 4.514 4.320 -0.000 0.000 0.217 18 A C 1.880 179.576 177.584 0.186 0.000 1.205 18 A CA 0.046 52.157 52.037 0.125 0.000 0.875 18 A CB 0.207 19.277 19.000 0.118 0.000 0.910 18 A HN 0.130 nan 8.150 nan 0.000 0.501 19 L N -0.931 120.370 121.223 0.130 0.000 2.624 19 L HA 0.079 4.419 4.340 -0.000 0.000 0.222 19 L C 2.272 179.185 176.870 0.072 0.000 1.046 19 L CA 0.819 55.731 54.840 0.120 0.000 0.872 19 L CB -0.218 41.894 42.059 0.087 0.000 1.190 19 L HN 0.429 nan 8.230 nan 0.000 0.487 20 K N 0.466 120.906 120.400 0.067 0.000 2.089 20 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 20 K C 1.058 177.648 176.600 -0.018 0.000 1.048 20 K CA 2.277 58.588 56.287 0.040 0.000 0.926 20 K CB -0.335 32.192 32.500 0.044 0.000 0.714 20 K HN 0.198 nan 8.250 nan 0.000 0.448 21 D N 0.112 120.480 120.400 -0.054 0.000 2.347 21 D HA -0.033 4.607 4.640 -0.000 0.000 0.213 21 D C 1.662 177.683 176.300 -0.465 0.000 0.985 21 D CA 0.536 54.430 54.000 -0.176 0.000 0.879 21 D CB 0.293 41.047 40.800 -0.078 0.000 0.919 21 D HN 0.220 nan 8.370 nan 0.000 0.526 22 L N -0.150 120.881 121.223 -0.320 0.000 2.388 22 L HA 0.291 4.631 4.340 -0.000 0.000 0.209 22 L C 0.325 177.136 176.870 -0.098 0.000 1.061 22 L CA 0.659 55.300 54.840 -0.331 0.000 0.834 22 L CB 0.548 42.572 42.059 -0.060 0.000 1.029 22 L HN -0.227 nan 8.230 nan 0.000 0.473 23 I N -0.018 120.537 120.570 -0.024 0.000 2.465 23 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 23 I C 0.356 176.491 176.117 0.030 0.000 1.014 23 I CA -0.549 60.766 61.300 0.025 0.000 1.093 23 I CB 1.694 39.723 38.000 0.048 0.000 1.267 23 I HN 0.011 nan 8.210 nan 0.000 0.431 24 N N 3.595 122.319 118.700 0.039 0.000 2.245 24 N HA 0.052 4.792 4.740 -0.000 0.000 0.185 24 N C -0.175 175.376 175.510 0.067 0.000 1.036 24 N CA 0.906 53.983 53.050 0.044 0.000 0.857 24 N CB 0.276 38.786 38.487 0.039 0.000 1.015 24 N HN 0.613 nan 8.380 nan 0.000 0.436 25 E N 0.011 120.255 120.200 0.073 0.000 2.218 25 E HA 0.672 5.022 4.350 -0.000 0.000 0.263 25 E C -1.082 175.573 176.600 0.093 0.000 0.879 25 E CA -0.561 55.892 56.400 0.088 0.000 0.762 25 E CB 2.437 32.180 29.700 0.073 0.000 1.166 25 E HN 0.207 nan 8.360 nan 0.000 0.415 26 A N 1.672 124.570 122.820 0.130 0.000 2.437 26 A HA 0.699 5.019 4.320 -0.000 0.000 0.292 26 A C -1.243 176.435 177.584 0.156 0.000 1.173 26 A CA -0.686 51.409 52.037 0.097 0.000 0.785 26 A CB 1.746 20.768 19.000 0.036 0.000 1.351 26 A HN 0.705 nan 8.150 nan 0.000 0.431 27 C N 0.021 119.366 119.300 0.075 0.000 2.345 27 C HA 0.778 5.238 4.460 -0.000 0.000 0.323 27 C C -1.682 173.354 174.990 0.077 0.000 1.276 27 C CA -0.709 58.384 59.018 0.124 0.000 1.543 27 C CB -0.624 27.148 27.740 0.052 0.000 2.211 27 C HN 0.608 nan 8.230 nan 0.000 0.493 28 W N 5.071 126.358 121.300 -0.022 0.000 2.283 28 W HA 0.352 5.012 4.660 -0.000 0.000 0.317 28 W C -0.125 176.351 176.519 -0.072 0.000 1.042 28 W CA -0.410 56.911 57.345 -0.039 0.000 1.348 28 W CB 0.578 30.021 29.460 -0.027 0.000 1.216 28 W HN 0.587 nan 8.180 nan 0.000 0.404 29 D N 4.476 124.909 120.400 0.054 0.000 2.325 29 D HA 0.183 4.823 4.640 -0.000 0.000 0.251 29 D C 0.248 176.529 176.300 -0.032 0.000 1.196 29 D CA 0.124 54.123 54.000 -0.001 0.000 0.866 29 D CB 1.249 42.029 40.800 -0.033 0.000 1.101 29 D HN 0.057 nan 8.370 nan 0.000 0.476 30 I N 1.283 121.798 120.570 -0.093 0.000 2.525 30 I HA 0.400 4.570 4.170 -0.000 0.000 0.301 30 I C 0.826 176.876 176.117 -0.113 0.000 0.992 30 I CA -0.609 60.569 61.300 -0.204 0.000 1.162 30 I CB 1.325 38.994 38.000 -0.552 0.000 1.332 30 I HN 0.387 nan 8.210 nan 0.000 0.458 31 S N 1.783 117.462 115.700 -0.034 0.000 2.683 31 S HA 0.213 4.683 4.470 -0.000 0.000 0.269 31 S C 0.466 175.157 174.600 0.153 0.000 1.165 31 S CA 0.016 58.232 58.200 0.027 0.000 0.840 31 S CB 0.986 64.186 63.200 0.000 0.000 1.169 31 S HN 0.618 nan 8.310 nan 0.000 0.490 32 S N 0.766 116.541 115.700 0.124 0.000 2.474 32 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 32 S C 1.849 176.467 174.600 0.030 0.000 0.997 32 S CA 1.371 59.670 58.200 0.166 0.000 0.949 32 S CB -1.053 62.205 63.200 0.097 0.000 0.766 32 S HN 1.339 nan 8.310 nan 0.000 0.517 33 S N 0.946 116.628 115.700 -0.031 0.000 2.395 33 S HA 0.496 4.966 4.470 -0.000 0.000 0.225 33 S C 1.182 175.634 174.600 -0.248 0.000 1.027 33 S CA 0.319 58.457 58.200 -0.104 0.000 0.965 33 S CB -0.715 62.449 63.200 -0.060 0.000 0.812 33 S HN 1.354 nan 8.310 nan 0.000 0.482 34 G N -0.203 108.433 108.800 -0.274 0.000 2.369 34 G HA2 0.294 4.254 3.960 -0.000 0.000 0.295 34 G HA3 0.294 4.254 3.960 -0.000 0.000 0.295 34 G C -1.276 173.556 174.900 -0.114 0.000 1.298 34 G CA -0.513 44.334 45.100 -0.421 0.000 0.940 34 G HN 0.458 nan 8.290 nan 0.000 0.536 35 V N 1.582 121.475 119.914 -0.036 0.000 2.732 35 V HA 0.628 4.748 4.120 -0.000 0.000 0.297 35 V C 0.407 176.496 176.094 -0.008 0.000 1.060 35 V CA -0.463 61.867 62.300 0.049 0.000 1.038 35 V CB 1.584 33.555 31.823 0.246 0.000 1.003 35 V HN 0.882 nan 8.190 nan 0.000 0.481 36 N N 3.011 121.677 118.700 -0.056 0.000 2.396 36 N HA 0.570 5.310 4.740 -0.000 0.000 0.275 36 N C -2.014 173.352 175.510 -0.240 0.000 1.218 36 N CA -0.494 52.467 53.050 -0.147 0.000 0.812 36 N CB 2.662 41.082 38.487 -0.111 0.000 1.592 36 N HN 0.676 nan 8.380 nan 0.000 0.480 37 L N 1.511 122.539 121.223 -0.324 0.000 2.526 37 L HA 0.468 4.808 4.340 -0.000 0.000 0.263 37 L C -1.705 175.000 176.870 -0.276 0.000 0.943 37 L CA -0.358 54.242 54.840 -0.399 0.000 0.859 37 L CB 2.026 43.620 42.059 -0.774 0.000 1.313 37 L HN 0.626 nan 8.230 nan 0.000 0.406 38 Q N 2.951 122.633 119.800 -0.198 0.000 2.285 38 Q HA 0.647 4.987 4.340 -0.000 0.000 0.269 38 Q C -1.783 174.153 176.000 -0.107 0.000 1.030 38 Q CA -0.363 55.360 55.803 -0.133 0.000 0.788 38 Q CB 2.290 30.969 28.738 -0.099 0.000 1.266 38 Q HN 0.632 nan 8.270 nan 0.000 0.438 39 S N 3.551 119.202 115.700 -0.082 0.000 2.535 39 S HA 0.531 5.001 4.470 -0.000 0.000 0.272 39 S C -0.941 173.646 174.600 -0.022 0.000 1.149 39 S CA -0.591 57.577 58.200 -0.052 0.000 0.888 39 S CB 1.171 64.345 63.200 -0.043 0.000 1.110 39 S HN 0.698 nan 8.310 nan 0.000 0.463 40 M N 3.511 123.084 119.600 -0.046 0.000 2.198 40 M HA 0.270 4.750 4.480 -0.000 0.000 0.315 40 M C 0.599 176.934 176.300 0.059 0.000 1.134 40 M CA -0.228 55.045 55.300 -0.044 0.000 1.171 40 M CB 0.285 32.730 32.600 -0.257 0.000 1.413 40 M HN 0.777 nan 8.290 nan 0.000 0.467 41 D N 0.188 120.675 120.400 0.144 0.000 2.451 41 D HA 0.193 4.833 4.640 -0.000 0.000 0.259 41 D C 0.303 176.755 176.300 0.254 0.000 1.201 41 D CA -0.423 53.696 54.000 0.199 0.000 1.028 41 D CB 0.529 41.503 40.800 0.290 0.000 1.095 41 D HN 0.549 nan 8.370 nan 0.000 0.539 42 S N 0.142 115.965 115.700 0.205 0.000 2.365 42 S HA -0.179 4.291 4.470 -0.000 0.000 0.221 42 S C 2.059 176.799 174.600 0.233 0.000 1.037 42 S CA 1.564 59.876 58.200 0.186 0.000 1.060 42 S CB -0.628 62.633 63.200 0.102 0.000 0.974 42 S HN 0.584 nan 8.310 nan 0.000 0.427 43 S N 0.075 115.931 115.700 0.260 0.000 2.462 43 S HA -0.117 4.353 4.470 -0.000 0.000 0.243 43 S C 0.361 175.125 174.600 0.273 0.000 1.003 43 S CA 0.589 58.942 58.200 0.255 0.000 0.970 43 S CB -0.615 62.830 63.200 0.408 0.000 0.762 43 S HN 0.609 nan 8.310 nan 0.000 0.510 44 H N -1.776 117.355 119.070 0.103 0.000 2.839 44 H HA -0.128 4.428 4.556 -0.000 0.000 0.298 44 H C 0.170 175.522 175.328 0.039 0.000 1.224 44 H CA 0.262 56.351 56.048 0.067 0.000 1.144 44 H CB -1.662 28.131 29.762 0.051 0.000 1.372 44 H HN 0.255 nan 8.280 nan 0.000 0.408 45 V N -0.620 119.358 119.914 0.106 0.000 3.645 45 V HA 0.061 4.181 4.120 -0.000 0.000 0.275 45 V C 0.881 177.001 176.094 0.043 0.000 1.356 45 V CA 1.119 63.400 62.300 -0.032 0.000 1.051 45 V CB 1.165 32.766 31.823 -0.369 0.000 0.828 45 V HN 0.513 nan 8.190 nan 0.000 0.441 46 S N -0.180 115.606 115.700 0.143 0.000 2.638 46 S HA 0.823 5.293 4.470 -0.000 0.000 0.274 46 S C -1.437 173.279 174.600 0.194 0.000 1.157 46 S CA -0.689 57.662 58.200 0.251 0.000 0.826 46 S CB 2.772 66.269 63.200 0.496 0.000 1.139 46 S HN 0.069 nan 8.310 nan 0.000 0.474 47 L N 1.327 122.677 121.223 0.212 0.000 2.438 47 L HA 0.759 5.099 4.340 -0.000 0.000 0.270 47 L C -1.609 175.363 176.870 0.170 0.000 0.972 47 L CA -0.458 54.465 54.840 0.138 0.000 0.831 47 L CB 2.005 44.087 42.059 0.040 0.000 1.273 47 L HN 0.727 nan 8.230 nan 0.000 0.405 48 V N 4.072 124.026 119.914 0.066 0.000 2.472 48 V HA 0.564 4.684 4.120 -0.000 0.000 0.290 48 V C -0.404 175.623 176.094 -0.111 0.000 1.037 48 V CA -0.563 61.691 62.300 -0.078 0.000 0.908 48 V CB 1.412 33.176 31.823 -0.098 0.000 0.985 48 V HN 0.732 nan 8.190 nan 0.000 0.454 49 Q N 3.989 123.694 119.800 -0.159 0.000 2.320 49 Q HA 0.458 4.798 4.340 -0.000 0.000 0.268 49 Q C -1.836 174.016 176.000 -0.246 0.000 1.023 49 Q CA -0.679 55.050 55.803 -0.122 0.000 0.744 49 Q CB 1.977 30.753 28.738 0.063 0.000 1.246 49 Q HN 0.709 nan 8.270 nan 0.000 0.462 50 L N 3.216 124.256 121.223 -0.305 0.000 2.309 50 L HA 0.625 4.965 4.340 -0.000 0.000 0.282 50 L C -0.956 175.696 176.870 -0.363 0.000 1.036 50 L CA 0.237 54.862 54.840 -0.358 0.000 0.806 50 L CB 2.091 43.919 42.059 -0.385 0.000 1.220 50 L HN 0.478 nan 8.230 nan 0.000 0.429 51 T N 6.627 120.923 114.554 -0.430 0.000 2.985 51 T HA 0.481 4.831 4.350 -0.000 0.000 0.315 51 T C -0.616 173.982 174.700 -0.170 0.000 1.001 51 T CA -0.196 61.693 62.100 -0.351 0.000 1.016 51 T CB 0.400 68.922 68.868 -0.576 0.000 0.993 51 T HN 0.430 nan 8.240 nan 0.000 0.454 52 L N 4.140 125.346 121.223 -0.028 0.000 2.337 52 L HA 0.485 4.825 4.340 -0.000 0.000 0.269 52 L C 0.480 177.432 176.870 0.137 0.000 1.018 52 L CA -0.838 54.090 54.840 0.147 0.000 0.876 52 L CB 0.880 43.158 42.059 0.366 0.000 1.236 52 L HN 0.354 nan 8.230 nan 0.000 0.436 53 R N 0.620 121.164 120.500 0.074 0.000 2.590 53 R HA 0.032 4.372 4.340 -0.000 0.000 0.274 53 R C 1.516 177.809 176.300 -0.012 0.000 1.061 53 R CA 0.176 56.267 56.100 -0.015 0.000 1.081 53 R CB 0.832 31.132 30.300 0.000 0.000 0.984 53 R HN 0.696 nan 8.270 nan 0.000 0.448 54 S N 1.471 116.966 115.700 -0.341 0.000 2.419 54 S HA -0.200 4.270 4.470 -0.000 0.000 0.235 54 S C 1.307 175.889 174.600 -0.030 0.000 1.019 54 S CA 1.134 58.993 58.200 -0.569 0.000 0.982 54 S CB -0.117 62.506 63.200 -0.961 0.000 0.789 54 S HN 0.581 nan 8.310 nan 0.000 0.490 55 E N 2.045 122.245 120.200 0.001 0.000 2.085 55 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 55 E C 2.283 178.949 176.600 0.111 0.000 0.994 55 E CA 1.305 57.739 56.400 0.058 0.000 0.801 55 E CB -1.232 28.486 29.700 0.031 0.000 0.743 55 E HN 0.654 nan 8.360 nan 0.000 0.453 56 G N -0.295 108.584 108.800 0.132 0.000 2.432 56 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 56 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 56 G C 0.204 175.142 174.900 0.063 0.000 1.135 56 G CA 0.130 45.276 45.100 0.077 0.000 0.767 56 G HN 0.078 nan 8.290 nan 0.000 0.550 57 F N 1.155 121.143 119.950 0.064 0.000 2.459 57 F HA 0.216 4.743 4.527 0.000 0.000 0.346 57 F C 1.238 177.100 175.800 0.102 0.000 1.128 57 F CA -0.659 57.414 58.000 0.122 0.000 1.268 57 F CB 0.907 40.055 39.000 0.246 0.000 1.161 57 F HN 0.036 nan 8.300 nan 0.000 0.583 58 D N 0.837 121.372 120.400 0.225 0.000 2.349 58 D HA 0.006 4.646 4.640 -0.000 0.000 0.224 58 D C -0.123 176.274 176.300 0.162 0.000 1.029 58 D CA 0.834 54.922 54.000 0.147 0.000 0.879 58 D CB 0.175 41.027 40.800 0.087 0.000 0.906 58 D HN 0.416 nan 8.370 nan 0.000 0.528 59 T N 0.285 114.981 114.554 0.237 0.000 4.307 59 T HA 0.032 4.382 4.350 -0.000 0.000 0.313 59 T C -1.419 173.415 174.700 0.223 0.000 0.710 59 T CA -0.646 61.562 62.100 0.179 0.000 0.920 59 T CB 0.335 69.263 68.868 0.100 0.000 1.155 59 T HN -0.027 nan 8.240 nan 0.000 0.468 60 Y N 2.325 122.674 120.300 0.081 0.000 2.568 60 Y HA 0.848 5.398 4.550 -0.000 0.000 0.327 60 Y C 0.164 176.077 175.900 0.022 0.000 1.163 60 Y CA -1.139 56.976 58.100 0.024 0.000 1.219 60 Y CB 1.294 39.757 38.460 0.004 0.000 1.308 60 Y HN 0.621 nan 8.280 nan 0.000 0.503 61 R N 2.801 123.077 120.500 -0.374 0.000 4.200 61 R HA 0.343 4.683 4.340 -0.000 0.000 0.288 61 R C -2.550 173.647 176.300 -0.172 0.000 1.035 61 R CA -0.294 55.713 56.100 -0.156 0.000 1.305 61 R CB -0.042 30.185 30.300 -0.122 0.000 1.269 61 R HN 0.803 nan 8.270 nan 0.000 0.508 62 C N 5.418 124.705 119.300 -0.022 0.000 2.455 62 C HA 0.425 4.885 4.460 -0.000 0.000 0.321 62 C C 0.732 175.750 174.990 0.046 0.000 1.102 62 C CA -0.577 58.466 59.018 0.042 0.000 1.413 62 C CB 0.619 28.393 27.740 0.057 0.000 1.952 62 C HN 0.931 nan 8.230 nan 0.000 0.428 63 D N 2.020 122.440 120.400 0.034 0.000 2.085 63 D HA -0.018 4.622 4.640 -0.000 0.000 0.199 63 D C 0.922 177.236 176.300 0.022 0.000 0.981 63 D CA 1.007 55.021 54.000 0.024 0.000 0.834 63 D CB 0.072 40.880 40.800 0.014 0.000 0.992 63 D HN 0.594 nan 8.370 nan 0.000 0.457 64 R N 1.068 121.580 120.500 0.021 0.000 2.460 64 R HA 0.237 4.577 4.340 -0.000 0.000 0.303 64 R C -0.667 175.634 176.300 0.001 0.000 0.968 64 R CA -0.425 55.682 56.100 0.012 0.000 0.889 64 R CB 0.926 31.232 30.300 0.011 0.000 1.123 64 R HN -0.038 nan 8.270 nan 0.000 0.455 65 N N 3.868 122.566 118.700 -0.004 0.000 2.440 65 N HA 0.037 4.777 4.740 -0.000 0.000 0.265 65 N C -0.711 174.783 175.510 -0.026 0.000 1.239 65 N CA 0.120 53.159 53.050 -0.018 0.000 0.909 65 N CB 0.709 39.189 38.487 -0.011 0.000 1.066 65 N HN 0.252 nan 8.380 nan 0.000 0.474 66 L N 1.672 122.863 121.223 -0.054 0.000 2.334 66 L HA 0.668 5.008 4.340 -0.000 0.000 0.272 66 L C -0.205 176.647 176.870 -0.029 0.000 1.020 66 L CA -0.761 54.052 54.840 -0.045 0.000 0.812 66 L CB 1.640 43.655 42.059 -0.074 0.000 1.264 66 L HN 0.515 nan 8.230 nan 0.000 0.439 67 A N 4.213 127.033 122.820 0.000 0.000 2.545 67 A HA 0.624 4.944 4.320 -0.000 0.000 0.300 67 A C -0.685 176.929 177.584 0.049 0.000 1.252 67 A CA -0.431 51.622 52.037 0.026 0.000 0.753 67 A CB 0.520 19.531 19.000 0.019 0.000 1.144 67 A HN 0.674 nan 8.150 nan 0.000 0.457 68 M N 2.741 122.394 119.600 0.088 0.000 2.080 68 M HA 0.294 4.774 4.480 -0.000 0.000 0.350 68 M C 0.847 177.234 176.300 0.144 0.000 1.143 68 M CA -0.168 55.187 55.300 0.091 0.000 1.064 68 M CB 1.394 34.025 32.600 0.051 0.000 1.429 68 M HN 0.754 nan 8.290 nan 0.000 0.418 69 G N 3.644 112.505 108.800 0.100 0.000 2.404 69 G HA2 0.383 4.343 3.960 -0.000 0.000 0.289 69 G HA3 0.383 4.343 3.960 -0.000 0.000 0.289 69 G C -0.311 174.657 174.900 0.112 0.000 1.074 69 G CA -0.263 44.904 45.100 0.112 0.000 1.210 69 G HN 0.524 nan 8.290 nan 0.000 0.434 70 V N 2.952 122.976 119.914 0.183 0.000 2.547 70 V HA 0.273 4.393 4.120 -0.000 0.000 0.299 70 V C 0.405 176.586 176.094 0.145 0.000 1.040 70 V CA -1.163 61.215 62.300 0.130 0.000 0.913 70 V CB 1.929 33.792 31.823 0.066 0.000 0.992 70 V HN 0.807 nan 8.190 nan 0.000 0.449 71 N N 3.129 121.881 118.700 0.087 0.000 2.469 71 N HA 0.262 5.002 4.740 -0.000 0.000 0.239 71 N C 0.903 176.469 175.510 0.093 0.000 1.053 71 N CA -0.505 52.594 53.050 0.082 0.000 0.937 71 N CB 0.635 39.154 38.487 0.052 0.000 1.163 71 N HN 0.689 nan 8.380 nan 0.000 0.509 72 L N 2.376 123.679 121.223 0.132 0.000 2.353 72 L HA -0.145 4.195 4.340 -0.000 0.000 0.220 72 L C 1.996 178.919 176.870 0.089 0.000 1.133 72 L CA 0.919 55.848 54.840 0.149 0.000 0.798 72 L CB -0.403 41.759 42.059 0.172 0.000 0.922 72 L HN 0.609 nan 8.230 nan 0.000 0.445 73 T N -1.448 113.143 114.554 0.062 0.000 2.851 73 T HA -0.090 4.260 4.350 -0.000 0.000 0.262 73 T C 2.167 176.885 174.700 0.030 0.000 1.043 73 T CA 1.414 63.538 62.100 0.041 0.000 1.140 73 T CB 0.046 68.933 68.868 0.032 0.000 0.872 73 T HN 0.264 nan 8.240 nan 0.000 0.446 74 S N 1.329 117.046 115.700 0.030 0.000 2.368 74 S HA 0.047 4.516 4.470 -0.000 0.000 0.224 74 S C 2.027 176.631 174.600 0.007 0.000 1.029 74 S CA 0.863 59.074 58.200 0.018 0.000 0.988 74 S CB -0.339 62.872 63.200 0.020 0.000 0.838 74 S HN 0.392 nan 8.310 nan 0.000 0.462 75 M N 1.055 120.662 119.600 0.012 0.000 2.229 75 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 75 M C 2.232 178.535 176.300 0.006 0.000 1.063 75 M CA 1.120 56.417 55.300 -0.006 0.000 1.114 75 M CB -0.173 32.414 32.600 -0.020 0.000 1.387 75 M HN 0.345 nan 8.290 nan 0.000 0.420 76 S N 0.469 116.184 115.700 0.024 0.000 2.345 76 S HA -0.140 4.330 4.470 -0.000 0.000 0.220 76 S C 1.813 176.406 174.600 -0.012 0.000 1.031 76 S CA 1.320 59.531 58.200 0.018 0.000 0.996 76 S CB -0.102 63.117 63.200 0.032 0.000 0.882 76 S HN 0.495 nan 8.310 nan 0.000 0.445 77 K N 0.551 120.943 120.400 -0.012 0.000 2.020 77 K HA -0.096 4.224 4.320 -0.000 0.000 0.212 77 K C 2.092 178.651 176.600 -0.067 0.000 1.050 77 K CA 1.876 58.147 56.287 -0.027 0.000 0.929 77 K CB -0.515 31.977 32.500 -0.012 0.000 0.714 77 K HN 0.440 nan 8.250 nan 0.000 0.443 78 I N 1.280 121.802 120.570 -0.081 0.000 2.151 78 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 78 I C 2.266 178.291 176.117 -0.154 0.000 1.080 78 I CA 1.297 62.488 61.300 -0.182 0.000 1.339 78 I CB -0.267 37.654 38.000 -0.132 0.000 1.039 78 I HN 0.187 nan 8.210 nan 0.000 0.409 79 L N 0.389 121.574 121.223 -0.063 0.000 2.353 79 L HA -0.186 4.154 4.340 -0.000 0.000 0.220 79 L C 2.134 178.890 176.870 -0.191 0.000 1.133 79 L CA 1.104 55.887 54.840 -0.095 0.000 0.798 79 L CB -0.366 41.663 42.059 -0.051 0.000 0.922 79 L HN 0.228 nan 8.230 nan 0.000 0.445 80 K N -1.053 119.267 120.400 -0.134 0.000 2.486 80 K HA 0.001 4.321 4.320 -0.000 0.000 0.194 80 K C 1.361 177.885 176.600 -0.127 0.000 1.033 80 K CA 0.263 56.479 56.287 -0.118 0.000 1.004 80 K CB 0.015 32.475 32.500 -0.067 0.000 0.798 80 K HN 0.364 nan 8.250 nan 0.000 0.495 81 C N 1.324 120.532 119.300 -0.154 0.000 2.559 81 C HA 0.357 4.817 4.460 -0.000 0.000 0.300 81 C C 0.846 175.779 174.990 -0.096 0.000 1.288 81 C CA -0.885 58.091 59.018 -0.069 0.000 1.699 81 C CB -1.454 26.227 27.740 -0.099 0.000 1.819 81 C HN 0.254 nan 8.230 nan 0.000 0.600 82 A N 0.469 123.061 122.820 -0.380 0.000 2.342 82 A HA 0.711 5.031 4.320 -0.000 0.000 0.323 82 A C 0.378 177.782 177.584 -0.300 0.000 1.125 82 A CA -0.027 51.640 52.037 -0.616 0.000 0.785 82 A CB 0.429 18.632 19.000 -1.327 0.000 1.221 82 A HN 0.446 nan 8.150 nan 0.000 0.463 83 G N 0.438 109.125 108.800 -0.188 0.000 2.539 83 G HA2 0.305 4.265 3.960 -0.000 0.000 0.258 83 G HA3 0.305 4.265 3.960 -0.000 0.000 0.258 83 G C 0.294 175.120 174.900 -0.124 0.000 1.202 83 G CA -0.553 44.482 45.100 -0.108 0.000 0.851 83 G HN 0.737 nan 8.290 nan 0.000 0.556 84 N N -0.113 118.535 118.700 -0.087 0.000 2.609 84 N HA -0.062 4.678 4.740 -0.000 0.000 0.190 84 N C 0.895 176.369 175.510 -0.060 0.000 1.157 84 N CA 0.647 53.651 53.050 -0.077 0.000 0.918 84 N CB 0.672 39.127 38.487 -0.055 0.000 0.978 84 N HN 0.551 nan 8.380 nan 0.000 0.448 85 E N 0.048 120.217 120.200 -0.052 0.000 2.572 85 E HA 0.099 4.449 4.350 -0.000 0.000 0.220 85 E C -0.552 176.035 176.600 -0.022 0.000 0.945 85 E CA -0.193 56.189 56.400 -0.031 0.000 1.070 85 E CB 0.448 30.137 29.700 -0.018 0.000 1.090 85 E HN 0.126 nan 8.360 nan 0.000 0.506 86 D N 0.205 120.585 120.400 -0.033 0.000 2.378 86 D HA 0.056 4.696 4.640 -0.000 0.000 0.238 86 D C 0.290 176.603 176.300 0.021 0.000 1.180 86 D CA 0.337 54.340 54.000 0.005 0.000 0.895 86 D CB 0.792 41.597 40.800 0.007 0.000 1.192 86 D HN 0.104 nan 8.370 nan 0.000 0.438 87 I N 2.032 122.644 120.570 0.069 0.000 2.325 87 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 87 I C 0.343 176.551 176.117 0.152 0.000 1.019 87 I CA -0.420 60.926 61.300 0.078 0.000 1.302 87 I CB 0.621 38.661 38.000 0.066 0.000 1.401 87 I HN 0.031 nan 8.210 nan 0.000 0.485 88 I N 5.661 126.326 120.570 0.157 0.000 2.428 88 I HA 0.330 4.500 4.170 -0.000 0.000 0.296 88 I C -0.108 176.124 176.117 0.192 0.000 0.985 88 I CA -0.261 61.206 61.300 0.279 0.000 1.260 88 I CB 1.714 39.869 38.000 0.258 0.000 1.389 88 I HN 0.464 nan 8.210 nan 0.000 0.484 89 T N 6.534 121.180 114.554 0.154 0.000 2.906 89 T HA 0.455 4.805 4.350 -0.000 0.000 0.302 89 T C -0.258 174.427 174.700 -0.025 0.000 1.002 89 T CA -0.518 61.609 62.100 0.046 0.000 0.988 89 T CB 0.762 69.620 68.868 -0.016 0.000 0.972 89 T HN 0.259 nan 8.240 nan 0.000 0.447 90 L N 3.447 124.642 121.223 -0.046 0.000 2.326 90 L HA 0.665 5.005 4.340 -0.000 0.000 0.278 90 L C 0.509 177.126 176.870 -0.422 0.000 1.092 90 L CA -0.591 54.180 54.840 -0.116 0.000 0.810 90 L CB 0.901 43.015 42.059 0.091 0.000 1.153 90 L HN 0.459 nan 8.230 nan 0.000 0.439 91 R N 2.381 122.700 120.500 -0.302 0.000 2.523 91 R HA 0.700 5.040 4.340 -0.000 0.000 0.278 91 R C -1.763 174.457 176.300 -0.134 0.000 1.150 91 R CA -0.276 55.619 56.100 -0.343 0.000 0.987 91 R CB 1.879 32.033 30.300 -0.243 0.000 1.232 91 R HN 0.787 nan 8.270 nan 0.000 0.424 92 A N 2.847 125.638 122.820 -0.049 0.000 2.485 92 A HA 0.731 5.051 4.320 -0.000 0.000 0.292 92 A C -1.369 176.231 177.584 0.027 0.000 1.147 92 A CA -0.749 51.316 52.037 0.046 0.000 0.750 92 A CB 1.884 20.981 19.000 0.162 0.000 1.331 92 A HN 0.588 nan 8.150 nan 0.000 0.419 93 E N 0.846 121.059 120.200 0.020 0.000 2.191 93 E HA 0.228 4.578 4.350 -0.000 0.000 0.263 93 E C -0.506 176.105 176.600 0.018 0.000 0.881 93 E CA -0.532 55.873 56.400 0.010 0.000 0.757 93 E CB 1.505 31.201 29.700 -0.006 0.000 1.147 93 E HN 0.610 nan 8.360 nan 0.000 0.414 94 D N 1.492 121.904 120.400 0.019 0.000 2.239 94 D HA -0.180 4.460 4.640 -0.000 0.000 0.202 94 D C 0.681 176.986 176.300 0.010 0.000 0.993 94 D CA 1.082 55.092 54.000 0.016 0.000 0.874 94 D CB 0.336 41.143 40.800 0.013 0.000 0.922 94 D HN 0.349 nan 8.370 nan 0.000 0.464 95 N N 0.367 119.070 118.700 0.006 0.000 2.388 95 N HA 0.080 4.820 4.740 -0.000 0.000 0.176 95 N C 0.631 176.142 175.510 0.002 0.000 1.062 95 N CA 0.090 53.141 53.050 0.003 0.000 0.895 95 N CB 0.492 38.979 38.487 -0.001 0.000 1.018 95 N HN 0.030 nan 8.380 nan 0.000 0.456 96 A N 0.974 123.795 122.820 0.001 0.000 2.309 96 A HA 0.239 4.559 4.320 -0.000 0.000 0.298 96 A C -0.229 177.357 177.584 0.003 0.000 1.165 96 A CA -0.315 51.722 52.037 -0.001 0.000 0.821 96 A CB 0.536 19.532 19.000 -0.006 0.000 1.102 96 A HN -0.058 nan 8.150 nan 0.000 0.500 97 D N 1.326 121.728 120.400 0.002 0.000 2.881 97 D HA 0.258 4.898 4.640 -0.000 0.000 0.240 97 D C 0.096 176.397 176.300 0.002 0.000 1.249 97 D CA 0.669 54.673 54.000 0.005 0.000 0.839 97 D CB -0.029 40.775 40.800 0.007 0.000 1.042 97 D HN 0.539 nan 8.370 nan 0.000 0.475 98 T N -0.747 113.806 114.554 -0.001 0.000 2.993 98 T HA 0.456 4.806 4.350 -0.000 0.000 0.312 98 T C -1.621 173.073 174.700 -0.010 0.000 1.115 98 T CA -0.943 61.153 62.100 -0.007 0.000 1.027 98 T CB 1.003 69.865 68.868 -0.011 0.000 1.116 98 T HN 0.002 nan 8.240 nan 0.000 0.464 99 L N 3.958 125.169 121.223 -0.019 0.000 2.331 99 L HA 0.950 5.290 4.340 -0.000 0.000 0.275 99 L C -0.355 176.493 176.870 -0.038 0.000 1.022 99 L CA -0.411 54.415 54.840 -0.023 0.000 0.812 99 L CB 1.369 43.400 42.059 -0.046 0.000 1.257 99 L HN 0.941 nan 8.230 nan 0.000 0.435 100 A N 4.987 127.776 122.820 -0.051 0.000 2.318 100 A HA 0.753 5.073 4.320 -0.000 0.000 0.324 100 A C -1.412 176.113 177.584 -0.099 0.000 1.170 100 A CA -0.442 51.550 52.037 -0.076 0.000 0.810 100 A CB 0.665 19.610 19.000 -0.092 0.000 1.198 100 A HN 0.612 nan 8.150 nan 0.000 0.484 101 L N 3.052 124.199 121.223 -0.126 0.000 2.294 101 L HA 0.492 4.832 4.340 -0.000 0.000 0.283 101 L C -0.544 176.034 176.870 -0.486 0.000 1.015 101 L CA -0.198 54.507 54.840 -0.225 0.000 0.831 101 L CB 1.761 43.718 42.059 -0.169 0.000 1.217 101 L HN 0.423 nan 8.230 nan 0.000 0.420 102 V N 3.955 123.640 119.914 -0.383 0.000 2.417 102 V HA 0.498 4.618 4.120 -0.000 0.000 0.291 102 V C -0.633 175.342 176.094 -0.198 0.000 1.024 102 V CA -0.502 61.590 62.300 -0.346 0.000 0.861 102 V CB 1.386 33.118 31.823 -0.150 0.000 0.985 102 V HN 0.318 nan 8.190 nan 0.000 0.436 103 F N 2.353 122.351 119.950 0.079 0.000 2.444 103 F HA 0.583 5.110 4.527 0.000 0.000 0.342 103 F C 0.435 176.260 175.800 0.041 0.000 1.121 103 F CA -1.523 56.514 58.000 0.062 0.000 0.997 103 F CB 1.360 40.412 39.000 0.087 0.000 1.130 103 F HN 0.438 nan 8.300 nan 0.000 0.454 104 E N 1.712 122.039 120.200 0.213 0.000 2.145 104 E HA 0.643 4.993 4.350 -0.000 0.000 0.270 104 E C -0.651 176.008 176.600 0.099 0.000 0.906 104 E CA -0.897 55.573 56.400 0.116 0.000 0.761 104 E CB 1.870 31.613 29.700 0.073 0.000 1.116 104 E HN 0.703 nan 8.360 nan 0.000 0.408 105 A N 4.812 127.680 122.820 0.081 0.000 2.425 105 A HA 0.241 4.561 4.320 -0.000 0.000 0.249 105 A C -1.627 175.980 177.584 0.038 0.000 1.084 105 A CA -1.068 51.003 52.037 0.056 0.000 0.781 105 A CB 0.083 19.113 19.000 0.050 0.000 1.019 105 A HN 0.468 nan 8.150 nan 0.000 0.490 106 P HA -0.194 nan 4.420 nan 0.000 0.212 106 P C 1.208 178.518 177.300 0.018 0.000 1.174 106 P CA 2.053 65.165 63.100 0.020 0.000 0.934 106 P CB -0.333 31.375 31.700 0.013 0.000 0.791 110 K N 1.260 121.672 120.400 0.021 0.000 2.513 110 K HA 0.576 4.896 4.320 -0.000 0.000 0.251 110 K C -1.763 174.859 176.600 0.037 0.000 0.939 110 K CA -0.651 55.652 56.287 0.027 0.000 0.793 110 K CB 2.473 34.995 32.500 0.037 0.000 1.241 110 K HN -0.044 nan 8.250 nan 0.000 0.431 111 V N 2.445 122.374 119.914 0.025 0.000 2.623 111 V HA 0.362 4.482 4.120 -0.000 0.000 0.304 111 V C -0.828 175.264 176.094 -0.002 0.000 1.054 111 V CA -0.841 61.473 62.300 0.022 0.000 0.882 111 V CB 1.972 33.789 31.823 -0.009 0.000 1.002 111 V HN 0.827 nan 8.190 nan 0.000 0.424 112 S N 2.912 118.632 115.700 0.033 0.000 2.475 112 S HA 0.642 5.112 4.470 -0.000 0.000 0.298 112 S C -0.828 173.631 174.600 -0.234 0.000 1.119 112 S CA -0.568 57.608 58.200 -0.040 0.000 1.085 112 S CB 1.673 65.050 63.200 0.295 0.000 1.028 112 S HN 0.915 nan 8.310 nan 0.000 0.489 113 D N 0.921 121.056 120.400 -0.442 0.000 2.696 113 D HA 0.465 5.105 4.640 -0.000 0.000 0.251 113 D C -1.855 174.079 176.300 -0.609 0.000 1.188 113 D CA -0.321 53.431 54.000 -0.412 0.000 0.876 113 D CB 0.639 41.278 40.800 -0.269 0.000 1.334 113 D HN 0.392 nan 8.370 nan 0.000 0.540 114 Y N 1.831 121.956 120.300 -0.292 0.000 2.361 114 Y HA 0.357 4.907 4.550 -0.000 0.000 0.337 114 Y C -0.125 175.683 175.900 -0.154 0.000 0.965 114 Y CA -0.933 57.051 58.100 -0.193 0.000 1.091 114 Y CB 1.940 40.288 38.460 -0.186 0.000 1.182 114 Y HN 0.181 nan 8.280 nan 0.000 0.450 115 E N 4.781 124.990 120.200 0.015 0.000 2.092 115 E HA 0.242 4.592 4.350 -0.000 0.000 0.271 115 E C -0.866 175.746 176.600 0.020 0.000 0.919 115 E CA -0.433 55.962 56.400 -0.009 0.000 0.760 115 E CB 2.093 31.773 29.700 -0.033 0.000 1.106 115 E HN 0.705 nan 8.360 nan 0.000 0.408 116 M N 2.920 122.525 119.600 0.008 0.000 2.180 116 M HA 0.237 4.717 4.480 -0.000 0.000 0.350 116 M C -0.449 175.849 176.300 -0.003 0.000 1.125 116 M CA -0.561 54.743 55.300 0.007 0.000 1.031 116 M CB 0.847 33.441 32.600 -0.010 0.000 1.623 116 M HN 0.127 nan 8.290 nan 0.000 0.451 117 K N 5.008 125.411 120.400 0.005 0.000 2.416 117 K HA 0.281 4.601 4.320 -0.000 0.000 0.283 117 K C -0.671 175.932 176.600 0.004 0.000 1.037 117 K CA -0.017 56.273 56.287 0.005 0.000 0.995 117 K CB 0.518 33.023 32.500 0.010 0.000 0.938 117 K HN 0.674 nan 8.250 nan 0.000 0.475 118 L N 3.491 124.716 121.223 0.005 0.000 2.488 118 L HA 0.531 4.871 4.340 -0.000 0.000 0.249 118 L C 0.297 177.178 176.870 0.019 0.000 1.151 118 L CA -0.859 53.987 54.840 0.010 0.000 0.806 118 L CB 0.565 42.629 42.059 0.010 0.000 1.261 118 L HN 0.652 nan 8.230 nan 0.000 0.484 119 M N -1.648 117.969 119.600 0.029 0.000 2.520 119 M HA 0.455 4.935 4.480 -0.000 0.000 0.280 119 M C -1.944 174.377 176.300 0.034 0.000 1.232 119 M CA -0.882 54.436 55.300 0.030 0.000 0.892 119 M CB 2.181 34.801 32.600 0.033 0.000 1.728 119 M HN 0.182 nan 8.290 nan 0.000 0.475 120 D N 3.490 123.908 120.400 0.029 0.000 2.336 120 D HA 0.509 5.149 4.640 -0.000 0.000 0.249 120 D C -0.947 175.372 176.300 0.033 0.000 1.213 120 D CA 0.202 54.220 54.000 0.029 0.000 0.870 120 D CB 1.099 41.913 40.800 0.022 0.000 1.076 120 D HN 0.498 nan 8.370 nan 0.000 0.483 121 L N 2.599 123.844 121.223 0.038 0.000 2.333 121 L HA 0.263 4.603 4.340 -0.000 0.000 0.280 121 L C 0.669 177.559 176.870 0.034 0.000 1.004 121 L CA -0.806 54.059 54.840 0.040 0.000 0.820 121 L CB 1.939 44.030 42.059 0.052 0.000 1.247 121 L HN 0.260 nan 8.230 nan 0.000 0.416 122 D N 2.574 122.993 120.400 0.032 0.000 2.722 122 D HA 0.079 4.719 4.640 -0.000 0.000 0.239 122 D C 0.287 176.604 176.300 0.028 0.000 1.249 122 D CA -0.346 53.669 54.000 0.026 0.000 0.830 122 D CB 0.246 41.060 40.800 0.024 0.000 1.025 122 D HN 0.094 nan 8.370 nan 0.000 0.486 123 V N 0.789 120.722 119.914 0.030 0.000 2.902 123 V HA -0.173 3.947 4.120 -0.000 0.000 0.297 123 V C 1.032 177.136 176.094 0.017 0.000 1.230 123 V CA 0.509 62.826 62.300 0.029 0.000 1.344 123 V CB 0.058 31.893 31.823 0.021 0.000 0.889 123 V HN 0.369 nan 8.190 nan 0.000 0.515 124 E N 3.938 124.149 120.200 0.018 0.000 2.070 124 E HA 0.091 4.441 4.350 -0.000 0.000 0.282 124 E C -0.156 176.426 176.600 -0.029 0.000 1.104 124 E CA -0.514 55.888 56.400 0.002 0.000 0.876 124 E CB 0.395 30.105 29.700 0.017 0.000 1.055 124 E HN 0.564 nan 8.360 nan 0.000 0.401 125 Q N 3.306 123.089 119.800 -0.027 0.000 2.327 125 Q HA 0.303 4.643 4.340 -0.000 0.000 0.254 125 Q C -0.353 175.615 176.000 -0.053 0.000 0.952 125 Q CA 0.031 55.809 55.803 -0.041 0.000 0.884 125 Q CB 1.334 30.053 28.738 -0.032 0.000 1.224 125 Q HN 0.619 nan 8.270 nan 0.000 0.422 126 L N 0.017 121.198 121.223 -0.071 0.000 2.323 126 L HA 0.716 5.056 4.340 -0.000 0.000 0.265 126 L C 0.184 177.002 176.870 -0.086 0.000 1.012 126 L CA -0.993 53.797 54.840 -0.082 0.000 0.820 126 L CB 2.354 44.348 42.059 -0.108 0.000 1.334 126 L HN 0.647 nan 8.230 nan 0.000 0.427 127 G N 2.172 110.920 108.800 -0.086 0.000 2.557 127 G HA2 0.543 4.503 3.960 -0.000 0.000 0.310 127 G HA3 0.543 4.503 3.960 -0.000 0.000 0.310 127 G C -0.583 174.250 174.900 -0.112 0.000 1.328 127 G CA -0.496 44.553 45.100 -0.085 0.000 0.945 127 G HN 0.577 nan 8.290 nan 0.000 0.494 128 I N 1.122 121.606 120.570 -0.143 0.000 2.471 128 I HA 0.409 4.579 4.170 -0.000 0.000 0.286 128 I C -2.221 173.835 176.117 -0.101 0.000 1.079 128 I CA -1.848 59.339 61.300 -0.189 0.000 1.398 128 I CB 0.944 38.774 38.000 -0.284 0.000 1.403 128 I HN 0.103 nan 8.210 nan 0.000 0.530 129 P HA 0.166 nan 4.420 nan 0.000 0.277 129 P C -0.830 176.448 177.300 -0.036 0.000 1.354 129 P CA -0.371 62.698 63.100 -0.053 0.000 0.891 129 P CB 0.397 32.066 31.700 -0.051 0.000 1.058 130 E N 3.780 123.966 120.200 -0.022 0.000 2.606 130 E HA -0.029 4.321 4.350 -0.000 0.000 0.248 130 E C -0.156 176.418 176.600 -0.045 0.000 1.005 130 E CA -0.191 56.206 56.400 -0.005 0.000 0.946 130 E CB -0.005 29.694 29.700 -0.002 0.000 0.928 130 E HN 0.533 nan 8.360 nan 0.000 0.494 131 Q N 1.596 121.347 119.800 -0.082 0.000 2.683 131 Q HA 0.504 4.844 4.340 -0.000 0.000 0.302 131 Q C -1.123 174.675 176.000 -0.337 0.000 1.042 131 Q CA -1.209 54.469 55.803 -0.209 0.000 0.773 131 Q CB 1.318 29.892 28.738 -0.273 0.000 1.508 131 Q HN 0.398 nan 8.270 nan 0.000 0.459 132 E N -0.012 119.964 120.200 -0.373 0.000 2.222 132 E HA 0.416 4.766 4.350 -0.000 0.000 0.272 132 E C -1.934 174.352 176.600 -0.523 0.000 0.982 132 E CA -0.509 55.703 56.400 -0.313 0.000 0.842 132 E CB 1.069 30.688 29.700 -0.135 0.000 1.144 132 E HN 0.511 nan 8.360 nan 0.000 0.397 133 Y N 1.554 121.855 120.300 0.000 0.000 2.376 133 Y HA 0.247 4.797 4.550 0.000 0.000 0.340 133 Y C 1.288 177.186 175.900 -0.004 0.000 0.965 133 Y CA -0.570 57.531 58.100 0.002 0.000 1.078 133 Y CB 2.315 40.771 38.460 -0.007 0.000 1.193 133 Y HN 0.522 nan 8.280 nan 0.000 0.452 134 S N 0.384 116.166 115.700 0.136 0.000 2.382 134 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 134 S C 0.227 174.869 174.600 0.069 0.000 1.027 134 S CA 0.802 59.047 58.200 0.075 0.000 0.991 134 S CB -0.104 63.131 63.200 0.058 0.000 0.823 134 S HN 0.603 nan 8.310 nan 0.000 0.469 135 C N 1.022 120.374 119.300 0.087 0.000 2.609 135 C HA 0.746 5.206 4.460 -0.000 0.000 0.313 135 C C -0.411 174.580 174.990 0.002 0.000 1.175 135 C CA -0.861 58.177 59.018 0.033 0.000 1.434 135 C CB 1.549 29.296 27.740 0.011 0.000 2.005 135 C HN 0.153 nan 8.230 nan 0.000 0.471 136 V N 3.438 123.334 119.914 -0.030 0.000 2.525 136 V HA 0.527 4.647 4.120 -0.000 0.000 0.299 136 V C -0.647 175.399 176.094 -0.081 0.000 1.034 136 V CA -0.366 61.885 62.300 -0.081 0.000 0.863 136 V CB 1.825 33.604 31.823 -0.072 0.000 0.999 136 V HN 0.687 nan 8.190 nan 0.000 0.423 137 V N 5.095 124.944 119.914 -0.109 0.000 2.384 137 V HA 0.487 4.607 4.120 -0.000 0.000 0.287 137 V C -0.008 176.012 176.094 -0.124 0.000 1.020 137 V CA -0.811 61.436 62.300 -0.089 0.000 0.850 137 V CB 1.711 33.499 31.823 -0.058 0.000 0.987 137 V HN 0.816 nan 8.190 nan 0.000 0.436 138 K N 6.665 127.009 120.400 -0.093 0.000 2.159 138 K HA 0.887 5.207 4.320 -0.000 0.000 0.266 138 K C -0.684 175.874 176.600 -0.069 0.000 0.975 138 K CA -0.549 55.675 56.287 -0.104 0.000 0.865 138 K CB 1.392 33.843 32.500 -0.082 0.000 1.087 138 K HN 0.872 nan 8.250 nan 0.000 0.446 139 M N 1.190 120.744 119.600 -0.077 0.000 2.833 139 M HA 0.434 4.914 4.480 -0.000 0.000 0.270 139 M C -2.935 173.360 176.300 -0.009 0.000 1.209 139 M CA -2.153 53.132 55.300 -0.025 0.000 0.826 139 M CB 1.944 34.548 32.600 0.008 0.000 1.657 139 M HN 0.189 nan 8.290 nan 0.000 0.492 140 P HA 0.132 nan 4.420 nan 0.000 0.266 140 P C 0.291 177.645 177.300 0.089 0.000 1.195 140 P CA 0.084 63.212 63.100 0.047 0.000 0.768 140 P CB 0.827 32.554 31.700 0.045 0.000 0.838 141 S N 1.826 117.599 115.700 0.121 0.000 2.402 141 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 141 S C 2.175 176.900 174.600 0.209 0.000 1.021 141 S CA 1.177 59.514 58.200 0.229 0.000 0.974 141 S CB -1.456 61.937 63.200 0.321 0.000 0.800 141 S HN 0.556 nan 8.310 nan 0.000 0.484 142 G N 1.443 110.314 108.800 0.120 0.000 2.408 142 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 142 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 142 G C 1.327 176.251 174.900 0.041 0.000 1.150 142 G CA 0.814 45.954 45.100 0.066 0.000 0.776 142 G HN 0.630 nan 8.290 nan 0.000 0.542 143 E N -0.600 119.635 120.200 0.057 0.000 2.051 143 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 143 E C 2.060 178.674 176.600 0.023 0.000 0.991 143 E CA 0.711 57.131 56.400 0.033 0.000 0.799 143 E CB -0.271 29.460 29.700 0.051 0.000 0.748 143 E HN 0.318 nan 8.360 nan 0.000 0.449 144 F N 1.349 121.248 119.950 -0.085 0.000 2.095 144 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 144 F C 2.044 177.757 175.800 -0.145 0.000 1.104 144 F CA 1.669 59.581 58.000 -0.147 0.000 1.232 144 F CB -0.920 38.028 39.000 -0.087 0.000 0.987 144 F HN 0.095 nan 8.300 nan 0.000 0.475 145 A N 0.439 123.148 122.820 -0.184 0.000 1.892 145 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 145 A C 2.277 179.688 177.584 -0.287 0.000 1.188 145 A CA 2.141 54.016 52.037 -0.270 0.000 0.631 145 A CB -0.894 18.060 19.000 -0.076 0.000 0.822 145 A HN 0.395 nan 8.150 nan 0.000 0.447 146 R N 0.301 120.689 120.500 -0.187 0.000 2.083 146 R HA -0.081 4.259 4.340 -0.000 0.000 0.237 146 R C 1.846 178.002 176.300 -0.239 0.000 1.137 146 R CA 1.981 57.978 56.100 -0.172 0.000 0.951 146 R CB -0.965 29.275 30.300 -0.100 0.000 0.851 146 R HN 0.589 nan 8.270 nan 0.000 0.434 147 I N -0.399 120.003 120.570 -0.282 0.000 2.145 147 I HA -0.441 3.729 4.170 -0.000 0.000 0.244 147 I C 2.266 178.147 176.117 -0.394 0.000 1.075 147 I CA 1.726 62.821 61.300 -0.342 0.000 1.332 147 I CB -0.428 37.268 38.000 -0.506 0.000 1.033 147 I HN 0.264 nan 8.210 nan 0.000 0.410 148 C N -0.066 118.922 119.300 -0.520 0.000 2.432 148 C HA -0.113 4.347 4.460 -0.000 0.000 0.280 148 C C 2.952 177.714 174.990 -0.381 0.000 1.353 148 C CA 0.702 59.435 59.018 -0.475 0.000 1.766 148 C CB -1.210 26.162 27.740 -0.612 0.000 1.924 148 C HN 0.445 nan 8.230 nan 0.000 0.509 149 R N 0.970 121.250 120.500 -0.366 0.000 2.062 149 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 149 R C 1.771 177.759 176.300 -0.520 0.000 1.125 149 R CA 1.508 57.378 56.100 -0.384 0.000 0.966 149 R CB -0.285 29.842 30.300 -0.289 0.000 0.861 149 R HN 0.429 nan 8.270 nan 0.000 0.433 150 D N 0.939 121.115 120.400 -0.372 0.000 2.108 150 D HA -0.216 4.424 4.640 -0.000 0.000 0.190 150 D C 1.984 178.123 176.300 -0.269 0.000 0.995 150 D CA 1.531 55.353 54.000 -0.298 0.000 0.834 150 D CB -0.395 40.316 40.800 -0.148 0.000 0.967 150 D HN 0.253 nan 8.370 nan 0.000 0.446 151 L N 0.919 122.024 121.223 -0.197 0.000 2.129 151 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 151 L C 2.463 179.256 176.870 -0.127 0.000 1.087 151 L CA 0.824 55.594 54.840 -0.116 0.000 0.757 151 L CB -0.433 41.577 42.059 -0.082 0.000 0.896 151 L HN -0.069 nan 8.230 nan 0.000 0.434 152 S N -1.438 114.125 115.700 -0.229 0.000 2.465 152 S HA -0.200 4.270 4.470 -0.000 0.000 0.241 152 S C 1.567 176.126 174.600 -0.068 0.000 1.000 152 S CA 1.071 59.159 58.200 -0.187 0.000 0.964 152 S CB -0.479 62.562 63.200 -0.265 0.000 0.763 152 S HN 0.601 nan 8.310 nan 0.000 0.512 153 H N -0.600 118.433 119.070 -0.063 0.000 2.544 153 H HA 0.189 4.745 4.556 -0.000 0.000 0.269 153 H C 1.459 176.766 175.328 -0.035 0.000 0.970 153 H CA 0.221 56.240 56.048 -0.049 0.000 1.219 153 H CB 0.286 30.020 29.762 -0.046 0.000 1.421 153 H HN 0.294 nan 8.280 nan 0.000 0.555 154 I N -0.208 120.409 120.570 0.079 0.000 2.429 154 I HA 0.142 4.312 4.170 -0.000 0.000 0.247 154 I C 1.417 177.550 176.117 0.026 0.000 1.099 154 I CA 0.822 62.149 61.300 0.044 0.000 1.422 154 I CB -0.441 37.577 38.000 0.030 0.000 1.112 154 I HN 0.194 nan 8.210 nan 0.000 0.430 155 G N 0.439 109.248 108.800 0.014 0.000 2.663 155 G HA2 0.296 4.256 3.960 -0.000 0.000 0.299 155 G HA3 0.296 4.256 3.960 -0.000 0.000 0.299 155 G C -0.182 174.717 174.900 -0.002 0.000 1.372 155 G CA 0.291 45.396 45.100 0.009 0.000 0.781 155 G HN 0.138 nan 8.290 nan 0.000 0.491 156 D N -0.687 119.715 120.400 0.003 0.000 2.213 156 D HA 0.267 4.907 4.640 -0.000 0.000 0.205 156 D C 1.101 177.410 176.300 0.015 0.000 0.961 156 D CA 0.955 54.955 54.000 0.001 0.000 0.853 156 D CB 0.367 41.173 40.800 0.011 0.000 0.967 156 D HN 0.608 nan 8.370 nan 0.000 0.496 157 A N 0.369 123.206 122.820 0.028 0.000 2.350 157 A HA 0.610 4.930 4.320 -0.000 0.000 0.318 157 A C -1.010 176.612 177.584 0.064 0.000 1.132 157 A CA -0.736 51.332 52.037 0.051 0.000 0.811 157 A CB 2.500 21.524 19.000 0.040 0.000 1.313 157 A HN 0.094 nan 8.150 nan 0.000 0.454 158 V N 1.547 121.528 119.914 0.112 0.000 2.588 158 V HA 0.582 4.702 4.120 -0.000 0.000 0.304 158 V C -1.068 175.127 176.094 0.169 0.000 1.042 158 V CA -0.479 61.913 62.300 0.153 0.000 0.877 158 V CB 1.836 33.787 31.823 0.213 0.000 0.996 158 V HN 0.737 nan 8.190 nan 0.000 0.425 159 V N 8.262 128.251 119.914 0.124 0.000 2.364 159 V HA 0.453 4.573 4.120 -0.000 0.000 0.272 159 V C 0.175 176.321 176.094 0.086 0.000 1.036 159 V CA -0.262 62.081 62.300 0.073 0.000 0.880 159 V CB 1.210 33.047 31.823 0.024 0.000 0.991 159 V HN 0.698 nan 8.190 nan 0.000 0.460 160 I N 4.160 124.787 120.570 0.096 0.000 2.291 160 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 160 I C 0.335 176.396 176.117 -0.094 0.000 1.050 160 I CA 0.279 61.547 61.300 -0.054 0.000 1.245 160 I CB 1.078 39.143 38.000 0.109 0.000 1.405 160 I HN 0.488 nan 8.210 nan 0.000 0.478 161 S N 5.497 121.096 115.700 -0.169 0.000 2.438 161 S HA 0.298 4.768 4.470 -0.000 0.000 0.316 161 S C -0.635 173.881 174.600 -0.140 0.000 1.084 161 S CA -0.469 57.666 58.200 -0.110 0.000 1.107 161 S CB 1.177 64.331 63.200 -0.077 0.000 0.981 161 S HN 0.701 nan 8.310 nan 0.000 0.466 162 C N 4.482 123.727 119.300 -0.092 0.000 2.298 162 C HA 0.868 5.328 4.460 -0.000 0.000 0.323 162 C C 0.624 175.586 174.990 -0.047 0.000 1.284 162 C CA -0.247 58.722 59.018 -0.083 0.000 1.577 162 C CB -0.910 26.791 27.740 -0.064 0.000 2.249 162 C HN 1.007 nan 8.230 nan 0.000 0.497 163 A N 4.866 127.660 122.820 -0.043 0.000 2.858 163 A HA 0.674 4.994 4.320 -0.000 0.000 0.232 163 A C 0.980 178.551 177.584 -0.020 0.000 1.258 163 A CA -0.255 51.766 52.037 -0.027 0.000 0.909 163 A CB 0.406 19.391 19.000 -0.025 0.000 1.491 163 A HN 0.748 nan 8.150 nan 0.000 0.472 164 K N 0.481 120.872 120.400 -0.014 0.000 1.973 164 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 164 K C 1.500 178.094 176.600 -0.010 0.000 1.045 164 K CA 2.667 58.947 56.287 -0.010 0.000 0.937 164 K CB -0.584 31.911 32.500 -0.007 0.000 0.721 164 K HN 0.742 nan 8.250 nan 0.000 0.438 165 D N -0.829 119.566 120.400 -0.009 0.000 2.088 165 D HA -0.069 4.571 4.640 -0.000 0.000 0.191 165 D C 1.120 177.416 176.300 -0.007 0.000 0.992 165 D CA 1.770 55.767 54.000 -0.006 0.000 0.831 165 D CB -0.580 40.218 40.800 -0.004 0.000 0.973 165 D HN 0.327 nan 8.370 nan 0.000 0.447 166 G N -0.755 108.037 108.800 -0.013 0.000 2.870 166 G HA2 0.461 4.421 3.960 -0.000 0.000 0.299 166 G HA3 0.461 4.421 3.960 -0.000 0.000 0.299 166 G C -1.684 173.192 174.900 -0.041 0.000 1.324 166 G CA -0.088 45.003 45.100 -0.014 0.000 0.808 166 G HN 0.278 nan 8.290 nan 0.000 0.535 167 V N -0.446 119.436 119.914 -0.053 0.000 2.715 167 V HA 0.872 4.992 4.120 -0.000 0.000 0.310 167 V C -0.815 175.161 176.094 -0.197 0.000 1.054 167 V CA -0.854 61.355 62.300 -0.152 0.000 0.928 167 V CB 1.774 33.486 31.823 -0.185 0.000 1.007 167 V HN 0.840 nan 8.190 nan 0.000 0.437 168 K N 4.618 124.821 120.400 -0.328 0.000 2.427 168 K HA 0.594 4.914 4.320 -0.000 0.000 0.252 168 K C -2.042 174.321 176.600 -0.395 0.000 0.931 168 K CA -0.526 55.618 56.287 -0.238 0.000 0.793 168 K CB 1.719 34.169 32.500 -0.085 0.000 1.211 168 K HN 0.566 nan 8.250 nan 0.000 0.426 169 F N 1.600 121.583 119.950 0.054 0.000 2.495 169 F HA 0.465 4.992 4.527 0.000 0.000 0.327 169 F C 0.045 175.868 175.800 0.038 0.000 1.103 169 F CA -0.454 57.583 58.000 0.061 0.000 0.949 169 F CB 2.248 41.289 39.000 0.068 0.000 1.142 169 F HN 0.542 nan 8.300 nan 0.000 0.457 170 S N 1.327 117.142 115.700 0.192 0.000 2.550 170 S HA 0.983 5.453 4.470 -0.000 0.000 0.270 170 S C -1.121 173.531 174.600 0.087 0.000 1.145 170 S CA -0.784 57.484 58.200 0.113 0.000 0.852 170 S CB 1.918 65.159 63.200 0.068 0.000 1.119 170 S HN 1.106 nan 8.310 nan 0.000 0.465 171 A N 0.952 123.807 122.820 0.059 0.000 2.602 171 A HA 1.002 5.322 4.320 -0.000 0.000 0.290 171 A C -0.714 176.887 177.584 0.030 0.000 1.114 171 A CA -0.496 51.566 52.037 0.042 0.000 0.683 171 A CB 1.290 20.311 19.000 0.035 0.000 1.281 171 A HN 2.125 nan 8.150 nan 0.000 0.416 172 S N -1.144 114.569 115.700 0.023 0.000 2.550 172 S HA 0.932 5.402 4.470 -0.000 0.000 0.270 172 S C -0.170 174.439 174.600 0.015 0.000 1.145 172 S CA -0.100 58.111 58.200 0.018 0.000 0.852 172 S CB 1.301 64.510 63.200 0.015 0.000 1.119 172 S HN 2.470 nan 8.310 nan 0.000 0.465 173 G N 0.349 109.157 108.800 0.013 0.000 2.578 173 G HA2 0.490 4.450 3.960 -0.000 0.000 0.302 173 G HA3 0.490 4.450 3.960 -0.000 0.000 0.302 173 G C -0.168 174.737 174.900 0.008 0.000 1.243 173 G CA -0.549 44.557 45.100 0.011 0.000 0.843 173 G HN 0.598 nan 8.290 nan 0.000 0.486 174 E N -0.417 119.786 120.200 0.006 0.000 2.049 174 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 174 E C 1.832 178.434 176.600 0.003 0.000 1.007 174 E CA 1.734 58.136 56.400 0.003 0.000 0.809 174 E CB -0.349 29.352 29.700 0.001 0.000 0.749 174 E HN 0.359 nan 8.360 nan 0.000 0.450 175 L N -1.124 120.101 121.223 0.004 0.000 2.922 175 L HA 0.409 4.749 4.340 -0.000 0.000 0.244 175 L C 0.688 177.562 176.870 0.007 0.000 1.324 175 L CA 0.238 55.080 54.840 0.003 0.000 1.172 175 L CB -0.151 41.909 42.059 0.001 0.000 1.545 175 L HN 0.159 nan 8.230 nan 0.000 0.438 176 G N 1.082 109.887 108.800 0.008 0.000 2.542 176 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.235 176 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.235 176 G C -0.454 174.454 174.900 0.013 0.000 1.286 176 G CA 0.048 45.154 45.100 0.010 0.000 0.904 176 G HN 1.097 nan 8.290 nan 0.000 0.577 177 N N -1.221 117.488 118.700 0.015 0.000 2.825 177 N HA 0.817 5.557 4.740 -0.000 0.000 0.253 177 N C -0.210 175.314 175.510 0.023 0.000 1.426 177 N CA 0.538 53.600 53.050 0.020 0.000 0.851 177 N CB 1.339 39.837 38.487 0.019 0.000 1.470 177 N HN 2.049 nan 8.380 nan 0.000 0.517 178 G N -1.082 107.735 108.800 0.028 0.000 2.608 178 G HA2 0.619 4.579 3.960 -0.000 0.000 0.291 178 G HA3 0.619 4.579 3.960 -0.000 0.000 0.291 178 G C -2.075 172.852 174.900 0.045 0.000 1.425 178 G CA -0.897 44.223 45.100 0.032 0.000 0.787 178 G HN 1.121 nan 8.290 nan 0.000 0.484 179 N N -1.618 117.113 118.700 0.052 0.000 2.598 179 N HA 0.628 5.368 4.740 -0.000 0.000 0.263 179 N C -1.477 174.085 175.510 0.087 0.000 1.254 179 N CA -0.852 52.245 53.050 0.078 0.000 0.863 179 N CB 1.860 40.387 38.487 0.067 0.000 1.586 179 N HN 0.523 nan 8.380 nan 0.000 0.491 180 I N 0.120 120.774 120.570 0.140 0.000 2.433 180 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 180 I C -0.469 175.762 176.117 0.190 0.000 1.001 180 I CA -0.768 60.621 61.300 0.147 0.000 1.119 180 I CB 1.823 39.912 38.000 0.147 0.000 1.289 180 I HN 0.332 nan 8.210 nan 0.000 0.438 181 K N 6.860 127.336 120.400 0.127 0.000 2.323 181 K HA 0.667 4.987 4.320 -0.000 0.000 0.259 181 K C -1.235 175.430 176.600 0.108 0.000 0.947 181 K CA -0.600 55.749 56.287 0.104 0.000 0.819 181 K CB 2.264 34.797 32.500 0.056 0.000 1.109 181 K HN 0.455 nan 8.250 nan 0.000 0.429 182 L N 1.739 123.034 121.223 0.120 0.000 2.334 182 L HA 0.476 4.816 4.340 -0.000 0.000 0.276 182 L C -0.351 176.554 176.870 0.058 0.000 1.014 182 L CA -0.648 54.257 54.840 0.107 0.000 0.815 182 L CB 2.055 44.215 42.059 0.169 0.000 1.268 182 L HN 0.606 nan 8.230 nan 0.000 0.428 183 S N 1.080 116.807 115.700 0.044 0.000 2.548 183 S HA 0.402 4.872 4.470 -0.000 0.000 0.286 183 S C -0.733 173.880 174.600 0.021 0.000 1.098 183 S CA -0.788 57.427 58.200 0.025 0.000 0.930 183 S CB 2.236 65.449 63.200 0.020 0.000 1.070 183 S HN 0.498 nan 8.310 nan 0.000 0.480 184 Q N 1.148 120.955 119.800 0.012 0.000 2.474 184 Q HA 0.337 4.677 4.340 -0.000 0.000 0.256 184 Q C 0.253 176.259 176.000 0.009 0.000 1.048 184 Q CA 0.274 56.082 55.803 0.008 0.000 0.922 184 Q CB 0.463 29.202 28.738 0.002 0.000 1.288 184 Q HN 0.837 nan 8.270 nan 0.000 0.484 192 E N 1.026 121.229 120.200 0.005 0.000 2.394 192 E HA 0.237 4.587 4.350 -0.000 0.000 0.191 192 E C 0.231 176.838 176.600 0.012 0.000 1.044 192 E CA 0.287 56.692 56.400 0.007 0.000 0.939 192 E CB 0.524 30.231 29.700 0.012 0.000 1.089 192 E HN 0.369 nan 8.360 nan 0.000 0.456 193 E N 0.121 120.327 120.200 0.011 0.000 2.490 193 E HA 0.281 4.631 4.350 -0.000 0.000 0.209 193 E C 0.409 177.017 176.600 0.014 0.000 0.971 193 E CA -0.072 56.336 56.400 0.014 0.000 0.988 193 E CB 0.735 30.443 29.700 0.012 0.000 1.029 193 E HN 0.189 nan 8.360 nan 0.000 0.496 194 A N 1.158 123.983 122.820 0.009 0.000 2.264 194 A HA 0.535 4.855 4.320 -0.000 0.000 0.304 194 A C -0.204 177.384 177.584 0.007 0.000 1.100 194 A CA -0.402 51.640 52.037 0.008 0.000 0.839 194 A CB 0.968 19.970 19.000 0.004 0.000 1.121 194 A HN 0.015 nan 8.150 nan 0.000 0.496 195 V N 1.458 121.377 119.914 0.010 0.000 2.407 195 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 195 V C 0.168 176.262 176.094 0.001 0.000 1.018 195 V CA -0.091 62.215 62.300 0.010 0.000 0.842 195 V CB 1.432 33.272 31.823 0.028 0.000 0.996 195 V HN 1.109 nan 8.190 nan 0.000 0.426 196 T N 3.624 118.172 114.554 -0.011 0.000 2.855 196 T HA 0.853 5.203 4.350 -0.000 0.000 0.281 196 T C -0.711 173.977 174.700 -0.021 0.000 1.007 196 T CA -0.602 61.489 62.100 -0.016 0.000 1.009 196 T CB 1.710 70.565 68.868 -0.021 0.000 0.983 196 T HN 0.355 nan 8.240 nan 0.000 0.455 197 I N 1.669 122.229 120.570 -0.018 0.000 2.582 197 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 197 I C -0.403 175.703 176.117 -0.018 0.000 1.066 197 I CA -0.898 60.390 61.300 -0.021 0.000 1.053 197 I CB 2.537 40.527 38.000 -0.016 0.000 1.241 197 I HN 0.727 nan 8.210 nan 0.000 0.421 198 E N 6.527 126.716 120.200 -0.019 0.000 2.437 198 E HA 0.326 4.676 4.350 -0.000 0.000 0.238 198 E C -0.968 175.630 176.600 -0.003 0.000 0.969 198 E CA -0.553 55.840 56.400 -0.011 0.000 0.759 198 E CB 1.852 31.546 29.700 -0.011 0.000 1.283 198 E HN 0.342 nan 8.360 nan 0.000 0.416 199 M N 3.602 123.200 119.600 -0.004 0.000 2.061 199 M HA 0.269 4.749 4.480 -0.000 0.000 0.346 199 M C -0.267 176.035 176.300 0.003 0.000 1.112 199 M CA -0.159 55.141 55.300 0.000 0.000 1.021 199 M CB 0.497 33.093 32.600 -0.007 0.000 1.530 199 M HN 0.335 nan 8.290 nan 0.000 0.437 200 N N 2.849 121.555 118.700 0.009 0.000 2.432 200 N HA 0.116 4.856 4.740 -0.000 0.000 0.174 200 N C -0.610 174.903 175.510 0.005 0.000 1.037 200 N CA 0.562 53.616 53.050 0.007 0.000 0.892 200 N CB 0.745 39.238 38.487 0.010 0.000 1.049 200 N HN 0.654 nan 8.380 nan 0.000 0.442 201 E N 0.314 120.520 120.200 0.009 0.000 2.291 201 E HA 0.342 4.692 4.350 -0.000 0.000 0.276 201 E C -2.805 173.800 176.600 0.007 0.000 0.896 201 E CA -1.814 54.590 56.400 0.007 0.000 0.774 201 E CB 2.834 32.539 29.700 0.008 0.000 1.227 201 E HN -0.101 nan 8.360 nan 0.000 0.413 202 P HA 0.006 nan 4.420 nan 0.000 0.265 202 P C -0.971 176.331 177.300 0.002 0.000 1.193 202 P CA 0.074 63.172 63.100 -0.003 0.000 0.765 202 P CB 0.612 32.307 31.700 -0.007 0.000 0.823 203 V N 3.350 123.265 119.914 0.002 0.000 3.040 203 V HA 0.555 4.675 4.120 -0.000 0.000 0.312 203 V C -0.426 175.670 176.094 0.002 0.000 1.115 203 V CA -0.492 61.816 62.300 0.014 0.000 0.998 203 V CB 2.167 34.016 31.823 0.042 0.000 1.042 203 V HN 0.474 nan 8.190 nan 0.000 0.433 204 Q N 2.703 122.506 119.800 0.005 0.000 2.263 204 Q HA 0.764 5.104 4.340 -0.000 0.000 0.262 204 Q C -2.387 173.599 176.000 -0.023 0.000 0.984 204 Q CA -0.434 55.362 55.803 -0.011 0.000 0.813 204 Q CB 2.027 30.751 28.738 -0.022 0.000 1.299 204 Q HN 0.727 nan 8.270 nan 0.000 0.428 205 L N 1.897 123.099 121.223 -0.034 0.000 2.465 205 L HA 0.613 4.953 4.340 -0.000 0.000 0.257 205 L C -0.864 175.820 176.870 -0.309 0.000 0.988 205 L CA -0.739 53.993 54.840 -0.179 0.000 0.827 205 L CB 2.968 44.938 42.059 -0.148 0.000 1.397 205 L HN 0.589 nan 8.230 nan 0.000 0.410 206 T N 1.420 115.674 114.554 -0.500 0.000 2.794 206 T HA 0.716 5.066 4.350 -0.000 0.000 0.280 206 T C -0.961 173.325 174.700 -0.691 0.000 0.987 206 T CA -0.235 61.633 62.100 -0.388 0.000 0.993 206 T CB 0.631 69.379 68.868 -0.199 0.000 0.939 206 T HN 0.112 nan 8.240 nan 0.000 0.449 207 F N 0.823 120.819 119.950 0.077 0.000 2.603 207 F HA 0.674 5.201 4.527 -0.000 0.000 0.317 207 F C 0.224 176.064 175.800 0.067 0.000 1.066 207 F CA -1.489 56.560 58.000 0.082 0.000 0.941 207 F CB 1.380 40.453 39.000 0.121 0.000 1.291 207 F HN 0.588 nan 8.300 nan 0.000 0.472 208 A N 2.319 125.306 122.820 0.277 0.000 2.354 208 A HA 0.463 4.783 4.320 -0.000 0.000 0.281 208 A C 0.804 178.467 177.584 0.132 0.000 1.174 208 A CA -0.315 51.841 52.037 0.198 0.000 0.828 208 A CB 0.011 19.184 19.000 0.287 0.000 1.099 208 A HN 0.958 nan 8.150 nan 0.000 0.516 209 L N 2.106 123.347 121.223 0.030 0.000 2.191 209 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 209 L C 2.708 179.444 176.870 -0.224 0.000 1.103 209 L CA 1.542 56.326 54.840 -0.093 0.000 0.769 209 L CB -0.373 41.621 42.059 -0.108 0.000 0.908 209 L HN 0.962 nan 8.230 nan 0.000 0.438 210 R N -0.328 120.047 120.500 -0.209 0.000 2.091 210 R HA -0.232 4.108 4.340 -0.000 0.000 0.238 210 R C 2.241 178.085 176.300 -0.760 0.000 1.136 210 R CA 2.017 57.833 56.100 -0.473 0.000 0.959 210 R CB -0.310 29.749 30.300 -0.401 0.000 0.856 210 R HN 0.268 nan 8.270 nan 0.000 0.437 211 Y N 0.428 120.492 120.300 -0.393 0.000 2.286 211 Y HA -0.021 4.529 4.550 0.000 0.000 0.293 211 Y C 2.166 177.441 175.900 -1.042 0.000 1.124 211 Y CA 0.821 58.620 58.100 -0.501 0.000 1.178 211 Y CB -0.209 38.068 38.460 -0.306 0.000 1.010 211 Y HN -0.010 nan 8.280 nan 0.000 0.536 212 L N 0.028 120.871 121.223 -0.633 0.000 2.079 212 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 212 L C 1.929 178.519 176.870 -0.466 0.000 1.081 212 L CA 1.285 55.791 54.840 -0.557 0.000 0.752 212 L CB -0.532 41.387 42.059 -0.234 0.000 0.896 212 L HN 0.320 nan 8.230 nan 0.000 0.433 213 N N -0.449 117.957 118.700 -0.489 0.000 2.289 213 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 213 N C 1.718 177.021 175.510 -0.346 0.000 1.016 213 N CA 1.247 54.036 53.050 -0.434 0.000 0.872 213 N CB -0.115 38.078 38.487 -0.491 0.000 0.973 213 N HN 0.223 nan 8.380 nan 0.000 0.433 214 F N 0.464 120.217 119.950 -0.327 0.000 2.187 214 F HA 0.031 4.558 4.527 -0.000 0.000 0.295 214 F C 1.915 177.644 175.800 -0.119 0.000 1.091 214 F CA 0.295 58.176 58.000 -0.198 0.000 1.308 214 F CB -0.744 38.158 39.000 -0.164 0.000 1.030 214 F HN -0.091 nan 8.300 nan 0.000 0.487 215 F N 0.624 120.454 119.950 -0.199 0.000 2.161 215 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 215 F C 2.756 178.415 175.800 -0.235 0.000 1.089 215 F CA 1.498 59.122 58.000 -0.627 0.000 1.282 215 F CB -2.297 36.464 39.000 -0.399 0.000 1.010 215 F HN 0.038 nan 8.300 nan 0.000 0.485 216 T N -2.480 112.135 114.554 0.101 0.000 3.098 216 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 216 T C 1.566 176.249 174.700 -0.029 0.000 1.145 216 T CA 0.513 62.659 62.100 0.075 0.000 1.092 216 T CB -0.274 68.566 68.868 -0.047 0.000 0.908 216 T HN 0.013 nan 8.240 nan 0.000 0.526 217 K N 1.245 121.634 120.400 -0.018 0.000 2.574 217 K HA 0.268 4.588 4.320 -0.000 0.000 0.193 217 K C 1.986 178.544 176.600 -0.069 0.000 1.035 217 K CA 0.785 57.065 56.287 -0.012 0.000 0.982 217 K CB -0.425 32.108 32.500 0.055 0.000 0.795 217 K HN 0.594 nan 8.250 nan 0.000 0.491 218 A N 0.420 123.118 122.820 -0.203 0.000 2.238 218 A HA 0.022 4.342 4.320 -0.000 0.000 0.210 218 A C 1.881 179.144 177.584 -0.534 0.000 1.179 218 A CA 0.438 52.234 52.037 -0.402 0.000 0.827 218 A CB -0.303 18.341 19.000 -0.593 0.000 0.856 218 A HN 0.170 nan 8.150 nan 0.000 0.488 219 T N 1.992 116.348 114.554 -0.331 0.000 2.685 219 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 219 T C -0.443 174.242 174.700 -0.026 0.000 1.034 219 T CA 1.905 63.962 62.100 -0.072 0.000 1.149 219 T CB -1.150 67.741 68.868 0.038 0.000 0.860 219 T HN 0.533 nan 8.240 nan 0.000 0.449 220 P HA 0.124 nan 4.420 nan 0.000 0.244 220 P C 0.978 178.270 177.300 -0.014 0.000 1.211 220 P CA 0.607 63.696 63.100 -0.019 0.000 0.760 220 P CB -0.274 31.412 31.700 -0.023 0.000 0.961 221 L N -1.852 119.354 121.223 -0.028 0.000 2.463 221 L HA 0.177 4.517 4.340 -0.000 0.000 0.219 221 L C 1.136 178.042 176.870 0.060 0.000 1.088 221 L CA 0.437 55.278 54.840 0.002 0.000 0.849 221 L CB 0.178 42.224 42.059 -0.021 0.000 1.012 221 L HN -0.012 nan 8.230 nan 0.000 0.468 222 S N -2.279 113.487 115.700 0.110 0.000 2.537 222 S HA 0.264 4.734 4.470 -0.000 0.000 0.270 222 S C 0.608 175.286 174.600 0.129 0.000 1.142 222 S CA -0.535 57.746 58.200 0.134 0.000 0.870 222 S CB 1.834 65.151 63.200 0.196 0.000 1.112 222 S HN 0.016 nan 8.310 nan 0.000 0.466 223 S N 1.511 117.260 115.700 0.083 0.000 2.423 223 S HA 0.074 4.544 4.470 -0.000 0.000 0.231 223 S C 1.071 175.713 174.600 0.072 0.000 1.014 223 S CA 1.246 59.485 58.200 0.066 0.000 0.965 223 S CB -0.257 62.967 63.200 0.039 0.000 0.785 223 S HN 1.006 nan 8.310 nan 0.000 0.495 224 T N -1.385 113.207 114.554 0.064 0.000 2.916 224 T HA 0.724 5.074 4.350 -0.000 0.000 0.292 224 T C -1.050 173.634 174.700 -0.027 0.000 1.064 224 T CA -0.774 61.339 62.100 0.020 0.000 1.011 224 T CB 2.014 70.873 68.868 -0.016 0.000 1.152 224 T HN -0.038 nan 8.240 nan 0.000 0.510 225 V N 1.727 121.552 119.914 -0.148 0.000 2.932 225 V HA 0.810 4.930 4.120 -0.000 0.000 0.307 225 V C -0.624 175.246 176.094 -0.373 0.000 1.147 225 V CA -0.006 62.060 62.300 -0.390 0.000 0.951 225 V CB 2.306 33.758 31.823 -0.618 0.000 1.031 225 V HN 1.481 nan 8.190 nan 0.000 0.426 226 T N 4.948 119.259 114.554 -0.405 0.000 2.823 226 T HA 0.761 5.111 4.350 -0.000 0.000 0.279 226 T C -0.847 173.605 174.700 -0.414 0.000 0.998 226 T CA -0.645 61.252 62.100 -0.339 0.000 0.994 226 T CB 1.320 70.030 68.868 -0.262 0.000 0.960 226 T HN 0.621 nan 8.240 nan 0.000 0.448 227 L N 2.703 123.708 121.223 -0.364 0.000 2.313 227 L HA 0.573 4.913 4.340 -0.000 0.000 0.283 227 L C -0.029 176.664 176.870 -0.296 0.000 1.013 227 L CA -0.842 53.784 54.840 -0.358 0.000 0.816 227 L CB 2.053 43.927 42.059 -0.308 0.000 1.236 227 L HN 0.702 nan 8.230 nan 0.000 0.419 228 S N 4.629 120.099 115.700 -0.383 0.000 2.566 228 S HA 0.705 5.175 4.470 -0.000 0.000 0.324 228 S C -0.316 174.067 174.600 -0.361 0.000 1.081 228 S CA -0.647 57.268 58.200 -0.475 0.000 1.105 228 S CB 1.130 63.777 63.200 -0.923 0.000 0.981 228 S HN 0.477 nan 8.310 nan 0.000 0.464 229 M N 1.836 121.405 119.600 -0.053 0.000 2.777 229 M HA 0.722 5.202 4.480 -0.000 0.000 0.307 229 M C -0.128 176.357 176.300 0.308 0.000 1.228 229 M CA -0.700 54.693 55.300 0.154 0.000 0.871 229 M CB 2.135 34.820 32.600 0.141 0.000 1.721 229 M HN 0.527 nan 8.290 nan 0.000 0.487 230 S N -0.114 115.754 115.700 0.281 0.000 2.580 230 S HA 0.640 5.110 4.470 -0.000 0.000 0.281 230 S C -1.528 173.154 174.600 0.136 0.000 1.129 230 S CA -0.717 57.596 58.200 0.189 0.000 0.862 230 S CB 1.362 64.656 63.200 0.157 0.000 1.090 230 S HN 0.892 nan 8.310 nan 0.000 0.451 231 A N 2.600 125.466 122.820 0.076 0.000 2.566 231 A HA 0.383 4.703 4.320 -0.000 0.000 0.245 231 A C 0.591 178.206 177.584 0.050 0.000 1.056 231 A CA 1.247 53.314 52.037 0.051 0.000 0.757 231 A CB -0.824 18.191 19.000 0.025 0.000 0.979 231 A HN 1.358 nan 8.150 nan 0.000 0.508 232 D N -0.818 119.610 120.400 0.046 0.000 2.697 232 D HA -0.080 4.560 4.640 -0.000 0.000 0.238 232 D C -0.239 176.102 176.300 0.069 0.000 1.152 232 D CA 1.623 55.648 54.000 0.041 0.000 0.666 232 D CB -1.340 39.471 40.800 0.019 0.000 1.037 232 D HN 1.596 nan 8.370 nan 0.000 0.423 233 V N -3.857 116.132 119.914 0.126 0.000 3.178 233 V HA 0.816 4.936 4.120 -0.000 0.000 0.302 233 V C -2.703 173.551 176.094 0.266 0.000 1.262 233 V CA -2.034 60.363 62.300 0.162 0.000 1.030 233 V CB 2.073 33.984 31.823 0.147 0.000 1.074 233 V HN -0.107 nan 8.190 nan 0.000 0.438 234 P HA 0.279 nan 4.420 nan 0.000 0.264 234 P C -0.448 177.057 177.300 0.342 0.000 1.193 234 P CA 0.081 63.388 63.100 0.346 0.000 0.763 234 P CB 0.351 32.237 31.700 0.310 0.000 0.810 235 L N 5.246 126.614 121.223 0.241 0.000 2.426 235 L HA 0.263 4.603 4.340 -0.000 0.000 0.271 235 L C -0.834 175.959 176.870 -0.128 0.000 1.169 235 L CA 0.127 54.937 54.840 -0.051 0.000 0.836 235 L CB 0.616 42.266 42.059 -0.681 0.000 1.112 235 L HN 0.072 nan 8.230 nan 0.000 0.465 236 V N 5.593 125.332 119.914 -0.293 0.000 2.384 236 V HA 0.460 4.580 4.120 -0.000 0.000 0.287 236 V C -0.321 175.510 176.094 -0.439 0.000 1.020 236 V CA -0.629 61.381 62.300 -0.483 0.000 0.850 236 V CB 1.477 32.906 31.823 -0.656 0.000 0.987 236 V HN 0.602 nan 8.190 nan 0.000 0.436 237 V N 4.741 124.419 119.914 -0.392 0.000 2.350 237 V HA 0.499 4.619 4.120 -0.000 0.000 0.285 237 V C -0.138 175.774 176.094 -0.302 0.000 1.014 237 V CA -0.431 61.679 62.300 -0.317 0.000 0.831 237 V CB 1.510 33.285 31.823 -0.080 0.000 1.000 237 V HN 0.984 nan 8.190 nan 0.000 0.433 238 E N 4.210 124.162 120.200 -0.414 0.000 2.234 238 E HA 0.545 4.895 4.350 -0.000 0.000 0.266 238 E C -1.989 174.387 176.600 -0.373 0.000 0.877 238 E CA -0.664 55.548 56.400 -0.315 0.000 0.758 238 E CB 1.862 31.372 29.700 -0.317 0.000 1.170 238 E HN 0.610 nan 8.360 nan 0.000 0.415 239 Y N 2.844 123.127 120.300 -0.028 0.000 2.328 239 Y HA 0.325 4.875 4.550 -0.000 0.000 0.336 239 Y C 0.207 176.118 175.900 0.018 0.000 0.960 239 Y CA -1.060 57.046 58.100 0.009 0.000 1.134 239 Y CB 1.341 39.841 38.460 0.067 0.000 1.166 239 Y HN 0.228 nan 8.280 nan 0.000 0.464 240 K N 4.015 124.491 120.400 0.128 0.000 2.270 240 K HA 0.381 4.701 4.320 -0.000 0.000 0.276 240 K C -0.353 176.311 176.600 0.106 0.000 1.023 240 K CA -0.178 56.170 56.287 0.103 0.000 0.955 240 K CB 1.165 33.689 32.500 0.040 0.000 0.975 240 K HN 0.719 nan 8.250 nan 0.000 0.471 241 I N 2.425 123.048 120.570 0.088 0.000 2.578 241 I HA 0.099 4.269 4.170 -0.000 0.000 0.284 241 I C 0.114 176.250 176.117 0.031 0.000 1.156 241 I CA -0.711 60.619 61.300 0.050 0.000 1.165 241 I CB 0.637 38.654 38.000 0.028 0.000 1.567 241 I HN 0.551 nan 8.210 nan 0.000 0.546 242 A N 4.122 126.959 122.820 0.028 0.000 2.212 242 A HA -0.220 4.100 4.320 -0.000 0.000 0.321 242 A C 1.184 178.774 177.584 0.009 0.000 0.822 242 A CA 1.150 53.197 52.037 0.017 0.000 1.377 242 A CB -0.427 18.578 19.000 0.010 0.000 0.654 242 A HN 0.926 nan 8.150 nan 0.000 0.282 243 D N 0.290 120.700 120.400 0.016 0.000 2.955 243 D HA -0.271 4.369 4.640 -0.000 0.000 0.205 243 D C 0.940 177.250 176.300 0.018 0.000 1.104 243 D CA 1.926 55.935 54.000 0.015 0.000 1.005 243 D CB -0.795 40.010 40.800 0.008 0.000 1.123 243 D HN 0.668 nan 8.370 nan 0.000 0.407 244 M N -0.523 119.085 119.600 0.012 0.000 2.412 244 M HA 0.249 4.729 4.480 -0.000 0.000 0.263 244 M C 1.668 177.992 176.300 0.040 0.000 1.122 244 M CA 2.198 57.507 55.300 0.015 0.000 1.179 244 M CB 0.239 32.822 32.600 -0.028 0.000 1.335 244 M HN 0.315 nan 8.290 nan 0.000 0.465 245 G N -0.967 107.856 108.800 0.039 0.000 2.530 245 G HA2 0.130 4.090 3.960 -0.000 0.000 0.081 245 G HA3 0.130 4.090 3.960 -0.000 0.000 0.081 245 G C -0.840 174.121 174.900 0.101 0.000 1.062 245 G CA -0.080 45.049 45.100 0.048 0.000 1.108 245 G HN 0.559 nan 8.290 nan 0.000 0.466 246 H N -1.442 117.615 119.070 -0.022 0.000 2.917 246 H HA 0.764 5.320 4.556 -0.000 0.000 0.269 246 H C -2.254 173.031 175.328 -0.070 0.000 1.488 246 H CA -0.785 55.243 56.048 -0.033 0.000 1.173 246 H CB 1.500 31.234 29.762 -0.047 0.000 1.868 246 H HN 1.211 nan 8.280 nan 0.000 0.600 247 L N 1.293 122.556 121.223 0.067 0.000 2.482 247 L HA 0.453 4.793 4.340 -0.000 0.000 0.269 247 L C -1.279 175.523 176.870 -0.112 0.000 0.967 247 L CA -0.266 54.498 54.840 -0.126 0.000 0.851 247 L CB 1.595 43.572 42.059 -0.137 0.000 1.242 247 L HN 0.657 nan 8.230 nan 0.000 0.404 248 K N 4.595 124.860 120.400 -0.225 0.000 2.292 248 K HA 0.592 4.912 4.320 -0.000 0.000 0.257 248 K C -1.728 174.563 176.600 -0.515 0.000 0.940 248 K CA -0.507 55.594 56.287 -0.310 0.000 0.811 248 K CB 1.938 34.306 32.500 -0.220 0.000 1.120 248 K HN 0.384 nan 8.250 nan 0.000 0.428 249 Y N 1.773 121.799 120.300 -0.456 0.000 2.328 249 Y HA 0.298 4.848 4.550 -0.000 0.000 0.336 249 Y C -0.835 174.689 175.900 -0.626 0.000 0.960 249 Y CA -0.739 56.971 58.100 -0.650 0.000 1.134 249 Y CB 1.031 38.688 38.460 -1.338 0.000 1.166 249 Y HN 0.431 nan 8.280 nan 0.000 0.464 250 Y N 3.933 124.160 120.300 -0.121 0.000 2.331 250 Y HA 0.507 5.057 4.550 0.000 0.000 0.338 250 Y C -0.632 175.332 175.900 0.107 0.000 0.976 250 Y CA -0.900 57.190 58.100 -0.016 0.000 1.137 250 Y CB 1.402 39.871 38.460 0.015 0.000 1.172 250 Y HN 0.457 nan 8.280 nan 0.000 0.478 251 L N 3.548 124.952 121.223 0.302 0.000 2.333 251 L HA 0.838 5.178 4.340 -0.000 0.000 0.280 251 L C -0.319 176.767 176.870 0.360 0.000 1.004 251 L CA -0.824 54.237 54.840 0.368 0.000 0.820 251 L CB 1.179 43.499 42.059 0.436 0.000 1.247 251 L HN 0.680 nan 8.230 nan 0.000 0.416 252 A N 7.547 130.536 122.820 0.281 0.000 2.440 252 A HA 0.613 4.933 4.320 -0.000 0.000 0.251 252 A C -2.353 175.419 177.584 0.314 0.000 1.089 252 A CA -0.894 51.293 52.037 0.250 0.000 0.779 252 A CB -0.651 18.424 19.000 0.125 0.000 1.022 252 A HN 0.637 nan 8.150 nan 0.000 0.492 253 P HA 0.257 nan 4.420 nan 0.000 0.277 253 P C -0.846 176.402 177.300 -0.087 0.000 1.271 253 P CA -0.385 62.664 63.100 -0.085 0.000 0.795 253 P CB 0.746 32.296 31.700 -0.250 0.000 1.101 254 K N 0.562 120.852 120.400 -0.184 0.000 2.183 254 K HA 0.457 4.777 4.320 -0.000 0.000 0.274 254 K C -0.136 176.407 176.600 -0.096 0.000 1.009 254 K CA -0.700 55.531 56.287 -0.093 0.000 0.888 254 K CB 0.600 33.054 32.500 -0.076 0.000 1.078 254 K HN 0.304 nan 8.250 nan 0.000 0.459 255 I N 2.251 122.790 120.570 -0.051 0.000 2.676 255 I HA 0.177 4.347 4.170 -0.000 0.000 0.309 255 I C 0.580 176.678 176.117 -0.031 0.000 0.990 255 I CA 0.045 61.321 61.300 -0.041 0.000 1.168 255 I CB 1.594 39.581 38.000 -0.021 0.000 1.343 255 I HN 0.680 nan 8.210 nan 0.000 0.482 256 E N 2.310 122.493 120.200 -0.028 0.000 2.277 256 E HA 0.616 4.966 4.350 -0.000 0.000 0.274 256 E C -0.414 176.178 176.600 -0.013 0.000 1.022 256 E CA -0.046 56.342 56.400 -0.020 0.000 0.853 256 E CB 0.222 29.909 29.700 -0.021 0.000 1.086 256 E HN 0.802 nan 8.360 nan 0.000 0.397 257 D N 0.000 120.395 120.400 -0.009 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 -0.005 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