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 1ul1_1_C 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 KLSQTSNVDK EEEAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKI 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 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 F N 4.835 124.713 119.950 -0.120 0.000 2.588 2 F HA 0.736 5.265 4.527 0.003 0.000 0.318 2 F C -1.710 173.994 175.800 -0.161 0.000 1.155 2 F CA -0.404 57.491 58.000 -0.175 0.000 0.967 2 F CB 1.342 40.256 39.000 -0.143 0.000 1.236 2 F HN 0.693 nan 8.300 nan 0.000 0.455 3 E N 4.977 124.723 120.200 -0.757 0.000 2.281 3 E HA 0.699 5.048 4.350 -0.001 0.000 0.266 3 E C -2.074 174.176 176.600 -0.583 0.000 0.893 3 E CA -0.798 55.154 56.400 -0.746 0.000 0.798 3 E CB 1.677 31.170 29.700 -0.344 0.000 1.245 3 E HN 0.908 nan 8.360 nan 0.000 0.410 4 A N 5.197 127.705 122.820 -0.520 0.000 2.311 4 A HA 0.493 4.812 4.320 -0.001 0.000 0.306 4 A C -0.701 176.985 177.584 0.170 0.000 1.189 4 A CA -0.733 51.312 52.037 0.012 0.000 0.791 4 A CB 0.916 20.006 19.000 0.149 0.000 1.172 4 A HN 0.617 nan 8.150 nan 0.000 0.481 5 R N 3.159 123.807 120.500 0.246 0.000 2.246 5 R HA 0.529 4.869 4.340 -0.001 0.000 0.332 5 R C -1.726 174.717 176.300 0.240 0.000 0.974 5 R CA -0.586 55.626 56.100 0.187 0.000 0.837 5 R CB 0.728 31.089 30.300 0.102 0.000 1.145 5 R HN 0.553 nan 8.270 nan 0.000 0.467 6 L N 6.552 127.876 121.223 0.168 0.000 2.295 6 L HA 0.195 4.534 4.340 -0.001 0.000 0.281 6 L C 0.691 177.561 176.870 0.001 0.000 1.018 6 L CA -0.035 54.810 54.840 0.008 0.000 0.841 6 L CB 1.523 43.485 42.059 -0.162 0.000 1.218 6 L HN 0.597 nan 8.230 nan 0.000 0.424 7 V N 3.814 123.724 119.914 -0.007 0.000 2.380 7 V HA -0.212 3.908 4.120 -0.001 0.000 0.251 7 V C 1.255 177.339 176.094 -0.015 0.000 1.063 7 V CA 2.153 64.453 62.300 -0.001 0.000 1.055 7 V CB -0.100 31.721 31.823 -0.003 0.000 0.657 7 V HN 0.980 nan 8.190 nan 0.000 0.455 8 Q N -0.586 119.187 119.800 -0.045 0.000 2.834 8 Q HA 0.321 4.660 4.340 -0.001 0.000 0.271 8 Q C 1.347 177.317 176.000 -0.050 0.000 1.196 8 Q CA 0.354 56.129 55.803 -0.046 0.000 1.063 8 Q CB 0.476 29.180 28.738 -0.056 0.000 1.265 8 Q HN 0.553 nan 8.270 nan 0.000 0.526 9 G N 0.771 109.554 108.800 -0.028 0.000 2.507 9 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.221 9 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.221 9 G C 1.427 176.304 174.900 -0.038 0.000 1.119 9 G CA 1.178 46.266 45.100 -0.021 0.000 0.751 9 G HN 0.677 nan 8.290 nan 0.000 0.574 10 S N 1.055 116.727 115.700 -0.047 0.000 2.380 10 S HA -0.238 4.231 4.470 -0.001 0.000 0.229 10 S C 2.259 176.843 174.600 -0.027 0.000 1.043 10 S CA 1.473 59.648 58.200 -0.042 0.000 1.038 10 S CB -0.552 62.626 63.200 -0.036 0.000 0.872 10 S HN 0.423 nan 8.310 nan 0.000 0.456 11 I N 0.855 121.406 120.570 -0.032 0.000 2.145 11 I HA -0.207 3.962 4.170 -0.001 0.000 0.244 11 I C 2.601 178.723 176.117 0.008 0.000 1.075 11 I CA 1.353 62.639 61.300 -0.024 0.000 1.332 11 I CB -0.549 37.413 38.000 -0.062 0.000 1.033 11 I HN 0.277 nan 8.210 nan 0.000 0.410 12 L N 0.814 122.046 121.223 0.015 0.000 2.017 12 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 12 L C 2.466 179.373 176.870 0.061 0.000 1.073 12 L CA 1.862 56.743 54.840 0.068 0.000 0.745 12 L CB -0.797 41.310 42.059 0.080 0.000 0.894 12 L HN 0.126 nan 8.230 nan 0.000 0.432 13 K N -0.665 119.744 120.400 0.015 0.000 2.044 13 K HA -0.237 4.082 4.320 -0.001 0.000 0.210 13 K C 2.058 178.670 176.600 0.020 0.000 1.049 13 K CA 1.819 58.104 56.287 -0.002 0.000 0.927 13 K CB -0.191 32.280 32.500 -0.049 0.000 0.713 13 K HN 0.325 nan 8.250 nan 0.000 0.443 14 K N 0.579 120.989 120.400 0.016 0.000 1.985 14 K HA -0.110 4.210 4.320 -0.001 0.000 0.210 14 K C 2.167 178.794 176.600 0.045 0.000 1.047 14 K CA 1.419 57.717 56.287 0.019 0.000 0.932 14 K CB -0.423 32.080 32.500 0.006 0.000 0.716 14 K HN -0.083 nan 8.250 nan 0.000 0.439 15 V N 1.989 121.941 119.914 0.063 0.000 2.277 15 V HA -0.303 3.817 4.120 -0.001 0.000 0.253 15 V C 2.341 178.509 176.094 0.124 0.000 1.067 15 V CA 1.849 64.206 62.300 0.094 0.000 1.047 15 V CB -0.491 31.417 31.823 0.142 0.000 0.649 15 V HN 0.232 nan 8.190 nan 0.000 0.447 16 L N -0.496 120.818 121.223 0.151 0.000 2.017 16 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 16 L C 2.609 179.549 176.870 0.116 0.000 1.073 16 L CA 1.760 56.701 54.840 0.167 0.000 0.745 16 L CB -0.711 41.448 42.059 0.168 0.000 0.894 16 L HN 0.288 nan 8.230 nan 0.000 0.432 17 E N -0.407 119.842 120.200 0.083 0.000 2.171 17 E HA -0.262 4.087 4.350 -0.001 0.000 0.197 17 E C 2.166 178.818 176.600 0.087 0.000 0.997 17 E CA 1.363 57.804 56.400 0.068 0.000 0.810 17 E CB -0.284 29.439 29.700 0.039 0.000 0.738 17 E HN 0.551 nan 8.360 nan 0.000 0.467 18 A N 0.203 123.079 122.820 0.093 0.000 2.014 18 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 18 A C 2.227 179.930 177.584 0.198 0.000 1.163 18 A CA 0.714 52.835 52.037 0.139 0.000 0.652 18 A CB -0.190 18.890 19.000 0.132 0.000 0.808 18 A HN 0.143 nan 8.150 nan 0.000 0.449 19 L N -1.437 119.866 121.223 0.134 0.000 2.262 19 L HA 0.032 4.372 4.340 -0.001 0.000 0.197 19 L C 2.342 179.266 176.870 0.091 0.000 1.073 19 L CA 0.940 55.840 54.840 0.099 0.000 0.800 19 L CB -0.525 41.561 42.059 0.046 0.000 0.987 19 L HN 0.334 nan 8.230 nan 0.000 0.470 20 K N 0.606 121.066 120.400 0.099 0.000 2.137 20 K HA -0.312 4.007 4.320 -0.001 0.000 0.216 20 K C 1.268 177.910 176.600 0.071 0.000 1.052 20 K CA 2.500 58.840 56.287 0.087 0.000 0.939 20 K CB -0.178 32.375 32.500 0.089 0.000 0.724 20 K HN 0.376 nan 8.250 nan 0.000 0.465 21 D N -0.158 120.300 120.400 0.096 0.000 2.346 21 D HA -0.053 4.586 4.640 -0.001 0.000 0.206 21 D C 1.694 177.926 176.300 -0.113 0.000 1.001 21 D CA 0.350 54.411 54.000 0.102 0.000 0.871 21 D CB 0.239 41.203 40.800 0.273 0.000 0.943 21 D HN 0.200 nan 8.370 nan 0.000 0.518 22 L N 0.812 121.962 121.223 -0.121 0.000 2.298 22 L HA 0.217 4.556 4.340 -0.001 0.000 0.209 22 L C 0.468 177.242 176.870 -0.161 0.000 1.084 22 L CA 0.715 55.375 54.840 -0.299 0.000 0.816 22 L CB 0.245 42.307 42.059 0.005 0.000 0.967 22 L HN -0.101 nan 8.230 nan 0.000 0.460 23 I N -3.791 116.739 120.570 -0.066 0.000 2.512 23 I HA 0.377 4.546 4.170 -0.001 0.000 0.287 23 I C 0.147 176.254 176.117 -0.016 0.000 1.069 23 I CA -0.589 60.682 61.300 -0.048 0.000 1.056 23 I CB 1.338 39.307 38.000 -0.052 0.000 1.229 23 I HN -0.151 nan 8.210 nan 0.000 0.429 24 N N 3.997 122.691 118.700 -0.010 0.000 2.244 24 N HA -0.093 4.646 4.740 -0.001 0.000 0.183 24 N C 0.053 175.584 175.510 0.035 0.000 1.016 24 N CA 1.217 54.277 53.050 0.016 0.000 0.866 24 N CB 0.354 38.850 38.487 0.014 0.000 0.980 24 N HN 0.843 nan 8.380 nan 0.000 0.430 25 E N -0.980 119.235 120.200 0.024 0.000 2.375 25 E HA 0.686 5.036 4.350 -0.001 0.000 0.280 25 E C -1.725 174.881 176.600 0.012 0.000 0.972 25 E CA -1.048 55.379 56.400 0.045 0.000 0.782 25 E CB 2.180 31.909 29.700 0.047 0.000 1.229 25 E HN -0.051 nan 8.360 nan 0.000 0.439 26 A N 0.898 123.732 122.820 0.023 0.000 2.599 26 A HA 0.612 4.931 4.320 -0.001 0.000 0.290 26 A C -1.461 176.108 177.584 -0.024 0.000 1.101 26 A CA -0.746 51.256 52.037 -0.057 0.000 0.674 26 A CB 1.712 20.604 19.000 -0.180 0.000 1.277 26 A HN 0.671 nan 8.150 nan 0.000 0.419 27 C N 0.809 120.065 119.300 -0.074 0.000 2.265 27 C HA 0.527 4.986 4.460 -0.001 0.000 0.332 27 C C -0.680 174.265 174.990 -0.075 0.000 1.248 27 C CA -0.233 58.783 59.018 -0.003 0.000 1.727 27 C CB -1.198 26.540 27.740 -0.003 0.000 2.348 27 C HN 0.603 nan 8.230 nan 0.000 0.519 28 W N 3.263 124.544 121.300 -0.031 0.000 2.388 28 W HA 0.210 4.867 4.660 -0.006 0.000 0.308 28 W C 0.701 177.175 176.519 -0.075 0.000 1.263 28 W CA -0.009 57.309 57.345 -0.045 0.000 1.286 28 W CB 0.265 29.704 29.460 -0.035 0.000 1.294 28 W HN 0.563 nan 8.180 nan 0.000 0.493 29 D N 5.112 125.540 120.400 0.047 0.000 2.522 29 D HA 0.052 4.691 4.640 -0.001 0.000 0.218 29 D C 0.251 176.542 176.300 -0.015 0.000 1.149 29 D CA -0.121 53.878 54.000 -0.002 0.000 0.981 29 D CB 0.116 40.892 40.800 -0.038 0.000 1.041 29 D HN 0.058 nan 8.370 nan 0.000 0.518 30 I N 1.143 121.673 120.570 -0.066 0.000 3.378 30 I HA 0.270 4.439 4.170 -0.001 0.000 0.284 30 I C 1.146 177.189 176.117 -0.124 0.000 1.157 30 I CA -0.226 60.959 61.300 -0.192 0.000 1.193 30 I CB 0.273 37.958 38.000 -0.527 0.000 1.461 30 I HN 0.470 nan 8.210 nan 0.000 0.674 31 S N -0.412 115.222 115.700 -0.109 0.000 2.707 31 S HA 0.007 4.476 4.470 -0.001 0.000 0.268 31 S C 0.388 175.014 174.600 0.044 0.000 1.004 31 S CA 0.013 58.193 58.200 -0.034 0.000 0.902 31 S CB -0.001 63.197 63.200 -0.002 0.000 1.157 31 S HN 0.710 nan 8.310 nan 0.000 0.468 32 S N 0.559 116.279 115.700 0.033 0.000 2.442 32 S HA -0.054 4.415 4.470 -0.001 0.000 0.236 32 S C 1.699 176.415 174.600 0.193 0.000 1.007 32 S CA 2.200 60.441 58.200 0.068 0.000 0.965 32 S CB -0.629 62.590 63.200 0.032 0.000 0.773 32 S HN 1.067 nan 8.310 nan 0.000 0.504 33 S N -0.707 115.082 115.700 0.148 0.000 2.503 33 S HA 0.520 4.989 4.470 -0.001 0.000 0.217 33 S C 0.723 175.360 174.600 0.062 0.000 0.999 33 S CA 0.780 59.047 58.200 0.110 0.000 0.914 33 S CB -0.136 63.094 63.200 0.051 0.000 0.782 33 S HN 1.011 nan 8.310 nan 0.000 0.520 34 G N -0.326 108.530 108.800 0.093 0.000 2.339 34 G HA2 0.207 4.166 3.960 -0.001 0.000 0.275 34 G HA3 0.207 4.166 3.960 -0.001 0.000 0.275 34 G C -1.770 173.106 174.900 -0.040 0.000 1.323 34 G CA -0.335 44.669 45.100 -0.161 0.000 0.927 34 G HN 0.319 nan 8.290 nan 0.000 0.486 35 V N 2.056 121.938 119.914 -0.054 0.000 2.448 35 V HA 0.636 4.755 4.120 -0.001 0.000 0.295 35 V C -0.485 175.633 176.094 0.041 0.000 1.025 35 V CA -0.951 61.385 62.300 0.059 0.000 0.859 35 V CB 1.427 33.381 31.823 0.217 0.000 0.988 35 V HN 0.661 nan 8.190 nan 0.000 0.431 36 N N 3.760 122.460 118.700 -0.001 0.000 2.380 36 N HA 0.775 5.514 4.740 -0.001 0.000 0.290 36 N C -1.372 174.036 175.510 -0.170 0.000 1.236 36 N CA -0.558 52.444 53.050 -0.081 0.000 0.780 36 N CB 3.055 41.501 38.487 -0.069 0.000 1.438 36 N HN 0.602 nan 8.380 nan 0.000 0.491 37 L N 0.759 121.833 121.223 -0.249 0.000 2.710 37 L HA 0.271 4.610 4.340 -0.001 0.000 0.262 37 L C -1.509 175.194 176.870 -0.278 0.000 0.940 37 L CA -0.277 54.341 54.840 -0.371 0.000 0.944 37 L CB 1.841 43.462 42.059 -0.731 0.000 1.348 37 L HN 0.520 nan 8.230 nan 0.000 0.425 38 Q N 2.692 122.363 119.800 -0.215 0.000 2.348 38 Q HA 0.821 5.160 4.340 -0.001 0.000 0.271 38 Q C -1.462 174.441 176.000 -0.163 0.000 1.067 38 Q CA -0.419 55.283 55.803 -0.168 0.000 0.839 38 Q CB 2.371 31.035 28.738 -0.124 0.000 1.354 38 Q HN 0.650 nan 8.270 nan 0.000 0.447 39 S N 1.530 117.145 115.700 -0.142 0.000 2.683 39 S HA 0.464 4.933 4.470 -0.001 0.000 0.278 39 S C -1.621 172.915 174.600 -0.107 0.000 1.059 39 S CA -0.596 57.529 58.200 -0.125 0.000 0.847 39 S CB 1.002 64.120 63.200 -0.137 0.000 1.078 39 S HN 0.649 nan 8.310 nan 0.000 0.456 40 M N 2.683 122.208 119.600 -0.125 0.000 2.762 40 M HA 0.475 4.955 4.480 -0.001 0.000 0.306 40 M C -0.282 175.937 176.300 -0.135 0.000 1.223 40 M CA -0.949 54.273 55.300 -0.130 0.000 0.896 40 M CB 1.057 33.523 32.600 -0.224 0.000 1.684 40 M HN 0.796 nan 8.290 nan 0.000 0.491 41 D N 0.035 120.383 120.400 -0.087 0.000 2.440 41 D HA 0.214 4.853 4.640 -0.001 0.000 0.269 41 D C 0.412 176.648 176.300 -0.106 0.000 1.249 41 D CA -0.398 53.574 54.000 -0.047 0.000 1.055 41 D CB 0.291 41.141 40.800 0.082 0.000 1.104 41 D HN 0.476 nan 8.370 nan 0.000 0.561 42 S N -0.328 115.352 115.700 -0.034 0.000 2.353 42 S HA -0.197 4.272 4.470 -0.001 0.000 0.222 42 S C 1.992 176.607 174.600 0.026 0.000 1.035 42 S CA 1.874 60.063 58.200 -0.018 0.000 1.025 42 S CB -0.573 62.647 63.200 0.032 0.000 0.902 42 S HN 0.691 nan 8.310 nan 0.000 0.440 43 S N 0.454 116.210 115.700 0.094 0.000 2.500 43 S HA -0.152 4.318 4.470 -0.001 0.000 0.239 43 S C 0.444 175.154 174.600 0.183 0.000 0.989 43 S CA 0.818 59.109 58.200 0.151 0.000 0.951 43 S CB -0.684 62.638 63.200 0.203 0.000 0.759 43 S HN 0.586 nan 8.310 nan 0.000 0.523 44 H N -1.227 117.858 119.070 0.025 0.000 2.839 44 H HA -0.107 4.447 4.556 -0.002 0.000 0.298 44 H C 0.563 175.877 175.328 -0.024 0.000 1.224 44 H CA 0.732 56.781 56.048 0.002 0.000 1.144 44 H CB -1.773 27.992 29.762 0.006 0.000 1.372 44 H HN 0.414 nan 8.280 nan 0.000 0.408 45 V N -0.645 119.257 119.914 -0.020 0.000 2.908 45 V HA 0.007 4.126 4.120 -0.001 0.000 0.240 45 V C 1.341 177.356 176.094 -0.130 0.000 1.117 45 V CA 1.411 63.624 62.300 -0.144 0.000 1.133 45 V CB 0.841 32.394 31.823 -0.450 0.000 0.857 45 V HN 0.523 nan 8.190 nan 0.000 0.478 46 S N -0.243 115.393 115.700 -0.106 0.000 2.739 46 S HA 0.812 5.281 4.470 -0.001 0.000 0.306 46 S C -0.965 173.694 174.600 0.098 0.000 1.115 46 S CA -0.563 57.697 58.200 0.100 0.000 0.985 46 S CB 2.519 65.908 63.200 0.315 0.000 1.133 46 S HN 0.221 nan 8.310 nan 0.000 0.541 47 L N 0.857 122.163 121.223 0.137 0.000 2.506 47 L HA 0.740 5.079 4.340 -0.001 0.000 0.257 47 L C -1.711 175.164 176.870 0.008 0.000 0.964 47 L CA -0.918 53.953 54.840 0.052 0.000 0.836 47 L CB 2.040 44.103 42.059 0.007 0.000 1.384 47 L HN 0.871 nan 8.230 nan 0.000 0.410 48 V N 0.538 120.387 119.914 -0.107 0.000 2.555 48 V HA 0.678 4.798 4.120 -0.001 0.000 0.302 48 V C -0.973 174.993 176.094 -0.214 0.000 1.038 48 V CA -0.466 61.653 62.300 -0.303 0.000 0.887 48 V CB 1.594 33.193 31.823 -0.374 0.000 0.991 48 V HN 0.770 nan 8.190 nan 0.000 0.434 49 Q N 3.480 123.158 119.800 -0.203 0.000 2.394 49 Q HA 0.510 4.849 4.340 -0.001 0.000 0.261 49 Q C -1.518 174.415 176.000 -0.111 0.000 1.023 49 Q CA -0.498 55.253 55.803 -0.087 0.000 0.720 49 Q CB 1.537 30.329 28.738 0.090 0.000 1.241 49 Q HN 0.970 nan 8.270 nan 0.000 0.483 50 L N 3.046 124.160 121.223 -0.181 0.000 2.289 50 L HA 0.621 4.960 4.340 -0.001 0.000 0.285 50 L C -0.825 175.933 176.870 -0.188 0.000 1.049 50 L CA 0.432 55.157 54.840 -0.192 0.000 0.804 50 L CB 1.736 43.644 42.059 -0.251 0.000 1.195 50 L HN 0.435 nan 8.230 nan 0.000 0.428 51 T N 6.942 121.328 114.554 -0.280 0.000 2.985 51 T HA 0.466 4.816 4.350 -0.001 0.000 0.315 51 T C -0.612 173.946 174.700 -0.236 0.000 1.001 51 T CA -0.247 61.663 62.100 -0.316 0.000 1.016 51 T CB 0.402 68.911 68.868 -0.598 0.000 0.993 51 T HN 0.426 nan 8.240 nan 0.000 0.454 52 L N 4.061 125.245 121.223 -0.064 0.000 2.324 52 L HA 0.501 4.841 4.340 -0.001 0.000 0.274 52 L C 0.521 177.419 176.870 0.046 0.000 1.012 52 L CA -0.851 54.020 54.840 0.051 0.000 0.859 52 L CB 1.092 43.295 42.059 0.240 0.000 1.224 52 L HN 0.357 nan 8.230 nan 0.000 0.429 53 R N 0.922 121.430 120.500 0.013 0.000 2.491 53 R HA 0.040 4.380 4.340 -0.001 0.000 0.283 53 R C 1.489 177.780 176.300 -0.015 0.000 1.072 53 R CA 0.145 56.236 56.100 -0.015 0.000 1.048 53 R CB 1.082 31.384 30.300 0.003 0.000 0.983 53 R HN 0.744 nan 8.270 nan 0.000 0.450 54 S N 2.006 117.588 115.700 -0.197 0.000 2.402 54 S HA -0.209 4.260 4.470 -0.001 0.000 0.233 54 S C 1.207 175.822 174.600 0.026 0.000 1.030 54 S CA 1.391 59.369 58.200 -0.370 0.000 1.003 54 S CB -0.079 62.999 63.200 -0.203 0.000 0.813 54 S HN 0.626 nan 8.310 nan 0.000 0.477 55 E N 1.638 121.869 120.200 0.052 0.000 2.333 55 E HA 0.025 4.374 4.350 -0.001 0.000 0.200 55 E C 1.659 178.315 176.600 0.094 0.000 1.010 55 E CA 1.022 57.469 56.400 0.077 0.000 0.841 55 E CB -0.810 28.921 29.700 0.052 0.000 0.757 55 E HN 0.721 nan 8.360 nan 0.000 0.508 56 G N -0.931 107.946 108.800 0.129 0.000 3.448 56 G HA2 0.224 4.183 3.960 -0.001 0.000 0.261 56 G HA3 0.224 4.183 3.960 -0.001 0.000 0.261 56 G C -0.529 174.356 174.900 -0.025 0.000 1.173 56 G CA -0.334 44.794 45.100 0.047 0.000 0.835 56 G HN -0.024 nan 8.290 nan 0.000 0.534 57 F N -0.464 119.469 119.950 -0.029 0.000 2.529 57 F HA 0.331 4.860 4.527 0.004 0.000 0.320 57 F C 0.492 176.325 175.800 0.055 0.000 1.118 57 F CA -1.397 56.614 58.000 0.019 0.000 0.915 57 F CB 2.121 41.146 39.000 0.042 0.000 1.161 57 F HN -0.000 nan 8.300 nan 0.000 0.445 58 D N 0.343 120.853 120.400 0.183 0.000 2.263 58 D HA -0.049 4.590 4.640 -0.001 0.000 0.208 58 D C 0.024 176.418 176.300 0.158 0.000 0.971 58 D CA 1.452 55.530 54.000 0.130 0.000 0.867 58 D CB 0.139 40.986 40.800 0.078 0.000 0.929 58 D HN 0.312 nan 8.370 nan 0.000 0.492 59 T N -0.674 114.018 114.554 0.230 0.000 3.578 59 T HA 0.165 4.514 4.350 -0.001 0.000 0.329 59 T C -1.841 173.012 174.700 0.256 0.000 0.913 59 T CA -0.586 61.623 62.100 0.183 0.000 1.029 59 T CB 0.752 69.682 68.868 0.103 0.000 1.045 59 T HN -0.060 nan 8.240 nan 0.000 0.460 60 Y N 3.957 124.291 120.300 0.056 0.000 2.402 60 Y HA 0.580 5.126 4.550 -0.007 0.000 0.325 60 Y C -0.494 175.404 175.900 -0.004 0.000 1.009 60 Y CA -0.998 57.094 58.100 -0.014 0.000 1.278 60 Y CB 0.763 39.188 38.460 -0.058 0.000 1.105 60 Y HN 0.464 nan 8.280 nan 0.000 0.476 61 R N 4.786 125.097 120.500 -0.316 0.000 2.409 61 R HA 0.695 5.035 4.340 -0.001 0.000 0.313 61 R C -1.603 174.506 176.300 -0.318 0.000 0.953 61 R CA -0.647 55.300 56.100 -0.253 0.000 0.849 61 R CB 1.542 31.762 30.300 -0.133 0.000 1.171 61 R HN 0.657 nan 8.270 nan 0.000 0.458 62 C N 3.265 122.399 119.300 -0.277 0.000 2.891 62 C HA 0.352 4.811 4.460 -0.001 0.000 0.342 62 C C 0.119 175.051 174.990 -0.097 0.000 1.126 62 C CA -0.494 58.423 59.018 -0.169 0.000 1.322 62 C CB 1.316 28.911 27.740 -0.243 0.000 1.763 62 C HN 1.029 nan 8.230 nan 0.000 0.491 63 D N 3.296 123.663 120.400 -0.054 0.000 2.805 63 D HA 0.104 4.743 4.640 -0.001 0.000 0.271 63 D C 0.750 177.034 176.300 -0.027 0.000 1.166 63 D CA 0.077 54.057 54.000 -0.034 0.000 1.004 63 D CB -0.276 40.508 40.800 -0.025 0.000 1.136 63 D HN 0.666 nan 8.370 nan 0.000 0.444 64 R N 0.790 121.275 120.500 -0.024 0.000 2.560 64 R HA 0.238 4.577 4.340 -0.001 0.000 0.270 64 R C -0.294 175.986 176.300 -0.033 0.000 1.074 64 R CA -0.408 55.679 56.100 -0.022 0.000 1.140 64 R CB 0.737 31.028 30.300 -0.016 0.000 1.073 64 R HN 0.058 nan 8.270 nan 0.000 0.527 65 N N 2.167 120.849 118.700 -0.031 0.000 2.472 65 N HA 0.145 4.884 4.740 -0.001 0.000 0.277 65 N C -0.964 174.517 175.510 -0.048 0.000 1.081 65 N CA -0.438 52.586 53.050 -0.043 0.000 0.973 65 N CB 1.106 39.575 38.487 -0.030 0.000 1.105 65 N HN 0.170 nan 8.380 nan 0.000 0.470 66 L N 1.842 123.018 121.223 -0.078 0.000 2.319 66 L HA 0.797 5.136 4.340 -0.001 0.000 0.267 66 L C -1.191 175.645 176.870 -0.057 0.000 1.011 66 L CA -0.825 53.975 54.840 -0.068 0.000 0.818 66 L CB 1.738 43.744 42.059 -0.089 0.000 1.316 66 L HN 0.583 nan 8.230 nan 0.000 0.432 67 A N 4.505 127.313 122.820 -0.021 0.000 2.381 67 A HA 0.773 5.093 4.320 -0.001 0.000 0.299 67 A C -1.184 176.424 177.584 0.040 0.000 1.049 67 A CA -0.456 51.588 52.037 0.012 0.000 0.715 67 A CB 0.978 19.983 19.000 0.010 0.000 1.222 67 A HN 0.696 nan 8.150 nan 0.000 0.428 68 M N 2.400 122.057 119.600 0.095 0.000 2.181 68 M HA 0.426 4.905 4.480 -0.001 0.000 0.323 68 M C 0.505 176.912 176.300 0.177 0.000 1.004 68 M CA -0.337 55.032 55.300 0.114 0.000 0.941 68 M CB 2.167 34.819 32.600 0.087 0.000 1.579 68 M HN 0.847 nan 8.290 nan 0.000 0.427 69 G N 3.034 111.906 108.800 0.119 0.000 2.351 69 G HA2 0.523 4.482 3.960 -0.001 0.000 0.287 69 G HA3 0.523 4.482 3.960 -0.001 0.000 0.287 69 G C -0.735 174.252 174.900 0.145 0.000 1.159 69 G CA -0.249 44.924 45.100 0.123 0.000 0.929 69 G HN 0.528 nan 8.290 nan 0.000 0.435 70 V N 2.940 122.984 119.914 0.216 0.000 2.823 70 V HA 0.352 4.471 4.120 -0.001 0.000 0.312 70 V C -0.259 175.941 176.094 0.175 0.000 1.072 70 V CA -1.380 61.043 62.300 0.205 0.000 0.937 70 V CB 2.220 34.228 31.823 0.308 0.000 1.013 70 V HN 0.744 nan 8.190 nan 0.000 0.430 71 N N 4.018 122.793 118.700 0.124 0.000 2.602 71 N HA 0.119 4.858 4.740 -0.001 0.000 0.238 71 N C 0.977 176.560 175.510 0.121 0.000 1.084 71 N CA -0.366 52.743 53.050 0.099 0.000 0.952 71 N CB 0.803 39.330 38.487 0.066 0.000 1.244 71 N HN 0.573 nan 8.380 nan 0.000 0.512 72 L N 2.498 123.815 121.223 0.156 0.000 2.030 72 L HA -0.270 4.070 4.340 -0.001 0.000 0.222 72 L C 2.020 178.963 176.870 0.122 0.000 1.082 72 L CA 1.756 56.704 54.840 0.180 0.000 0.785 72 L CB -1.703 40.447 42.059 0.151 0.000 0.895 72 L HN 0.478 nan 8.230 nan 0.000 0.439 73 T N -1.071 113.535 114.554 0.086 0.000 2.607 73 T HA -0.224 4.125 4.350 -0.001 0.000 0.267 73 T C 2.136 176.868 174.700 0.053 0.000 1.049 73 T CA 1.940 64.078 62.100 0.064 0.000 1.162 73 T CB -0.345 68.553 68.868 0.051 0.000 0.863 73 T HN 0.341 nan 8.240 nan 0.000 0.424 74 S N 0.662 116.392 115.700 0.050 0.000 2.365 74 S HA -0.165 4.304 4.470 -0.001 0.000 0.225 74 S C 2.104 176.723 174.600 0.031 0.000 1.039 74 S CA 1.879 60.100 58.200 0.036 0.000 1.033 74 S CB -0.476 62.746 63.200 0.037 0.000 0.887 74 S HN 0.501 nan 8.310 nan 0.000 0.447 75 M N 0.636 120.266 119.600 0.050 0.000 2.213 75 M HA -0.070 4.409 4.480 -0.001 0.000 0.263 75 M C 2.167 178.494 176.300 0.046 0.000 1.062 75 M CA 1.820 57.145 55.300 0.041 0.000 1.105 75 M CB -0.336 32.297 32.600 0.054 0.000 1.385 75 M HN 0.461 nan 8.290 nan 0.000 0.417 76 S N 0.409 116.144 115.700 0.058 0.000 2.402 76 S HA -0.134 4.335 4.470 -0.001 0.000 0.229 76 S C 1.677 176.284 174.600 0.011 0.000 1.021 76 S CA 1.339 59.568 58.200 0.047 0.000 0.974 76 S CB -0.118 63.116 63.200 0.056 0.000 0.800 76 S HN 0.599 nan 8.310 nan 0.000 0.484 77 K N 0.611 121.010 120.400 -0.001 0.000 2.031 77 K HA 0.125 4.445 4.320 -0.001 0.000 0.205 77 K C 2.037 178.590 176.600 -0.079 0.000 1.049 77 K CA 1.475 57.743 56.287 -0.032 0.000 0.939 77 K CB -0.342 32.143 32.500 -0.025 0.000 0.717 77 K HN 0.391 nan 8.250 nan 0.000 0.438 78 I N 1.506 122.025 120.570 -0.085 0.000 2.335 78 I HA -0.277 3.892 4.170 -0.001 0.000 0.251 78 I C 2.170 178.260 176.117 -0.045 0.000 1.129 78 I CA 1.208 62.402 61.300 -0.177 0.000 1.402 78 I CB -0.250 37.683 38.000 -0.111 0.000 1.069 78 I HN 0.168 nan 8.210 nan 0.000 0.424 79 L N 0.338 121.576 121.223 0.026 0.000 2.217 79 L HA -0.129 4.211 4.340 -0.001 0.000 0.211 79 L C 2.338 179.120 176.870 -0.147 0.000 1.107 79 L CA 1.008 55.856 54.840 0.013 0.000 0.783 79 L CB -0.359 41.721 42.059 0.034 0.000 0.919 79 L HN 0.193 nan 8.230 nan 0.000 0.442 80 K N -0.780 119.557 120.400 -0.105 0.000 2.362 80 K HA -0.096 4.223 4.320 -0.001 0.000 0.200 80 K C 1.816 178.331 176.600 -0.141 0.000 1.046 80 K CA 0.713 56.934 56.287 -0.110 0.000 0.952 80 K CB -0.161 32.301 32.500 -0.064 0.000 0.753 80 K HN 0.368 nan 8.250 nan 0.000 0.466 81 C N 1.110 120.310 119.300 -0.167 0.000 2.539 81 C HA 0.169 4.629 4.460 -0.001 0.000 0.271 81 C C 1.217 176.111 174.990 -0.159 0.000 1.412 81 C CA -0.517 58.437 59.018 -0.108 0.000 1.729 81 C CB -1.298 26.341 27.740 -0.168 0.000 1.739 81 C HN 0.314 nan 8.230 nan 0.000 0.570 82 A N 0.200 122.711 122.820 -0.514 0.000 2.320 82 A HA 0.664 4.983 4.320 -0.001 0.000 0.334 82 A C 0.362 177.736 177.584 -0.350 0.000 1.147 82 A CA 0.030 51.627 52.037 -0.733 0.000 0.820 82 A CB 0.336 18.326 19.000 -1.684 0.000 1.218 82 A HN 0.412 nan 8.150 nan 0.000 0.482 83 G N 0.186 108.852 108.800 -0.223 0.000 2.444 83 G HA2 0.303 4.262 3.960 -0.001 0.000 0.268 83 G HA3 0.303 4.262 3.960 -0.001 0.000 0.268 83 G C 0.495 175.323 174.900 -0.120 0.000 1.203 83 G CA -0.467 44.557 45.100 -0.126 0.000 0.835 83 G HN 0.722 nan 8.290 nan 0.000 0.543 84 N N 0.287 118.935 118.700 -0.086 0.000 2.405 84 N HA -0.112 4.627 4.740 -0.001 0.000 0.189 84 N C 1.277 176.755 175.510 -0.054 0.000 1.021 84 N CA 1.085 54.094 53.050 -0.068 0.000 0.891 84 N CB 0.286 38.745 38.487 -0.047 0.000 0.955 84 N HN 0.748 nan 8.380 nan 0.000 0.443 85 E N -0.376 119.795 120.200 -0.047 0.000 2.660 85 E HA 0.090 4.440 4.350 -0.001 0.000 0.216 85 E C -0.761 175.826 176.600 -0.022 0.000 0.986 85 E CA -0.341 56.041 56.400 -0.030 0.000 1.037 85 E CB 0.488 30.176 29.700 -0.019 0.000 1.041 85 E HN 0.227 nan 8.360 nan 0.000 0.480 86 D N 0.834 121.213 120.400 -0.035 0.000 2.344 86 D HA 0.175 4.814 4.640 -0.001 0.000 0.244 86 D C -0.013 176.301 176.300 0.024 0.000 1.134 86 D CA 0.021 54.019 54.000 -0.003 0.000 0.930 86 D CB 1.138 41.925 40.800 -0.023 0.000 1.175 86 D HN 0.008 nan 8.370 nan 0.000 0.437 87 I N 2.128 122.737 120.570 0.065 0.000 2.291 87 I HA 0.221 4.390 4.170 -0.001 0.000 0.290 87 I C -0.021 176.182 176.117 0.144 0.000 1.050 87 I CA -0.413 60.932 61.300 0.075 0.000 1.245 87 I CB 0.186 38.221 38.000 0.058 0.000 1.405 87 I HN 0.078 nan 8.210 nan 0.000 0.478 88 I N 5.551 126.222 120.570 0.170 0.000 2.532 88 I HA 0.311 4.480 4.170 -0.001 0.000 0.292 88 I C 0.086 176.305 176.117 0.171 0.000 1.014 88 I CA -0.088 61.379 61.300 0.278 0.000 1.340 88 I CB 1.253 39.455 38.000 0.337 0.000 1.422 88 I HN 0.460 nan 8.210 nan 0.000 0.528 89 T N 6.416 121.039 114.554 0.115 0.000 2.881 89 T HA 0.498 4.847 4.350 -0.001 0.000 0.291 89 T C -0.338 174.336 174.700 -0.042 0.000 0.990 89 T CA -0.567 61.554 62.100 0.035 0.000 0.976 89 T CB 1.089 69.948 68.868 -0.014 0.000 0.970 89 T HN 0.266 nan 8.240 nan 0.000 0.438 90 L N 3.264 124.447 121.223 -0.066 0.000 2.312 90 L HA 0.675 5.014 4.340 -0.001 0.000 0.281 90 L C 0.522 177.148 176.870 -0.406 0.000 1.070 90 L CA -0.671 54.075 54.840 -0.157 0.000 0.805 90 L CB 1.036 43.080 42.059 -0.025 0.000 1.174 90 L HN 0.384 nan 8.230 nan 0.000 0.434 91 R N 2.364 122.677 120.500 -0.312 0.000 2.522 91 R HA 0.776 5.115 4.340 -0.001 0.000 0.283 91 R C -1.805 174.404 176.300 -0.152 0.000 1.074 91 R CA -0.453 55.447 56.100 -0.333 0.000 0.925 91 R CB 2.189 32.355 30.300 -0.222 0.000 1.205 91 R HN 0.769 nan 8.270 nan 0.000 0.436 92 A N 3.421 126.197 122.820 -0.072 0.000 2.488 92 A HA 0.536 4.855 4.320 -0.001 0.000 0.298 92 A C -1.131 176.485 177.584 0.053 0.000 1.044 92 A CA -0.846 51.224 52.037 0.054 0.000 0.693 92 A CB 1.736 20.846 19.000 0.183 0.000 1.272 92 A HN 0.597 nan 8.150 nan 0.000 0.402 93 E N 0.740 120.954 120.200 0.023 0.000 2.302 93 E HA 0.278 4.627 4.350 -0.001 0.000 0.255 93 E C -0.749 175.865 176.600 0.023 0.000 1.099 93 E CA -0.659 55.750 56.400 0.014 0.000 0.929 93 E CB 0.594 30.291 29.700 -0.005 0.000 1.203 93 E HN 0.665 nan 8.360 nan 0.000 0.459 94 D N 0.911 121.318 120.400 0.013 0.000 2.443 94 D HA -0.014 4.625 4.640 -0.001 0.000 0.239 94 D C -0.094 176.212 176.300 0.008 0.000 1.136 94 D CA 0.355 54.361 54.000 0.010 0.000 0.879 94 D CB 0.218 41.020 40.800 0.003 0.000 1.195 94 D HN 0.337 nan 8.370 nan 0.000 0.443 95 N N 0.010 118.715 118.700 0.009 0.000 2.727 95 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 95 N C -0.623 174.894 175.510 0.010 0.000 1.048 95 N CA 0.735 53.790 53.050 0.008 0.000 0.714 95 N CB -0.987 37.503 38.487 0.005 0.000 0.959 95 N HN 0.529 nan 8.380 nan 0.000 0.544 96 A N -0.103 122.726 122.820 0.015 0.000 2.548 96 A HA 0.094 4.413 4.320 -0.001 0.000 0.247 96 A C 1.231 178.824 177.584 0.014 0.000 1.067 96 A CA 0.657 52.704 52.037 0.016 0.000 0.757 96 A CB 0.214 19.231 19.000 0.028 0.000 0.996 96 A HN 0.421 nan 8.150 nan 0.000 0.504 97 D N 0.737 121.142 120.400 0.009 0.000 2.346 97 D HA 0.086 4.725 4.640 -0.001 0.000 0.206 97 D C 0.605 176.911 176.300 0.009 0.000 1.001 97 D CA 1.550 55.556 54.000 0.009 0.000 0.871 97 D CB 0.293 41.097 40.800 0.006 0.000 0.943 97 D HN 0.693 nan 8.370 nan 0.000 0.518 98 T N -1.991 112.567 114.554 0.006 0.000 2.853 98 T HA 0.463 4.812 4.350 -0.001 0.000 0.311 98 T C -1.129 173.569 174.700 -0.003 0.000 1.307 98 T CA -1.036 61.065 62.100 0.002 0.000 1.019 98 T CB 1.536 70.403 68.868 -0.003 0.000 1.264 98 T HN -0.004 nan 8.240 nan 0.000 0.497 99 L N 1.636 122.852 121.223 -0.012 0.000 2.322 99 L HA 0.868 5.207 4.340 -0.001 0.000 0.279 99 L C -0.224 176.621 176.870 -0.042 0.000 1.036 99 L CA -0.724 54.104 54.840 -0.021 0.000 0.807 99 L CB 0.950 42.982 42.059 -0.045 0.000 1.226 99 L HN 1.115 nan 8.230 nan 0.000 0.433 100 A N 5.541 128.324 122.820 -0.062 0.000 2.288 100 A HA 0.771 5.090 4.320 -0.001 0.000 0.320 100 A C -1.444 176.060 177.584 -0.134 0.000 1.217 100 A CA -0.463 51.518 52.037 -0.095 0.000 0.840 100 A CB 0.510 19.450 19.000 -0.101 0.000 1.179 100 A HN 0.595 nan 8.150 nan 0.000 0.504 101 L N 2.799 123.911 121.223 -0.184 0.000 2.343 101 L HA 0.524 4.863 4.340 -0.001 0.000 0.278 101 L C -0.462 176.104 176.870 -0.507 0.000 0.996 101 L CA -0.410 54.253 54.840 -0.295 0.000 0.831 101 L CB 1.704 43.577 42.059 -0.309 0.000 1.232 101 L HN 0.336 nan 8.230 nan 0.000 0.413 102 V N 4.026 123.721 119.914 -0.365 0.000 2.334 102 V HA 0.420 4.540 4.120 -0.001 0.000 0.281 102 V C -0.656 175.369 176.094 -0.115 0.000 1.016 102 V CA -0.316 61.803 62.300 -0.302 0.000 0.832 102 V CB 0.983 32.717 31.823 -0.149 0.000 0.999 102 V HN 0.372 nan 8.190 nan 0.000 0.439 103 F N 3.114 123.091 119.950 0.046 0.000 2.350 103 F HA 0.438 4.964 4.527 -0.002 0.000 0.365 103 F C 0.868 176.682 175.800 0.024 0.000 1.122 103 F CA -1.273 56.759 58.000 0.054 0.000 1.139 103 F CB 0.445 39.512 39.000 0.111 0.000 1.220 103 F HN 0.464 nan 8.300 nan 0.000 0.499 104 E N 2.427 122.750 120.200 0.204 0.000 2.081 104 E HA 0.546 4.895 4.350 -0.001 0.000 0.281 104 E C -0.249 176.404 176.600 0.089 0.000 0.986 104 E CA -0.570 55.895 56.400 0.107 0.000 0.796 104 E CB 1.239 30.980 29.700 0.068 0.000 1.085 104 E HN 0.642 nan 8.360 nan 0.000 0.398 105 A N 4.874 127.738 122.820 0.073 0.000 2.322 105 A HA 0.291 4.610 4.320 -0.001 0.000 0.269 105 A C -1.405 176.197 177.584 0.031 0.000 1.094 105 A CA -1.210 50.855 52.037 0.047 0.000 0.807 105 A CB 0.173 19.199 19.000 0.043 0.000 1.047 105 A HN 0.472 nan 8.150 nan 0.000 0.487 106 P HA -0.059 nan 4.420 nan 0.000 0.230 106 P C 0.782 178.089 177.300 0.012 0.000 1.158 106 P CA 1.388 64.496 63.100 0.014 0.000 0.769 106 P CB -0.380 31.325 31.700 0.008 0.000 0.807 107 N N 0.527 119.236 118.700 0.014 0.000 2.466 107 N HA -0.040 4.699 4.740 -0.001 0.000 0.211 107 N C 1.333 176.850 175.510 0.011 0.000 1.256 107 N CA 0.058 53.115 53.050 0.011 0.000 0.840 107 N CB -0.863 37.631 38.487 0.012 0.000 1.079 107 N HN 0.011 nan 8.380 nan 0.000 0.466 108 Q N -2.135 117.672 119.800 0.012 0.000 1.800 108 Q HA -0.400 3.939 4.340 -0.001 0.000 0.159 108 Q C 1.673 177.678 176.000 0.008 0.000 2.127 108 Q CA 2.836 58.645 55.803 0.010 0.000 1.236 108 Q CB -1.532 27.210 28.738 0.007 0.000 1.323 108 Q HN 1.042 nan 8.270 nan 0.000 0.644 109 E N 1.287 121.491 120.200 0.007 0.000 2.435 109 E HA 0.052 4.401 4.350 -0.001 0.000 0.195 109 E C 0.918 177.522 176.600 0.005 0.000 1.029 109 E CA 0.996 57.398 56.400 0.004 0.000 0.865 109 E CB 0.058 29.760 29.700 0.004 0.000 0.833 109 E HN 0.374 nan 8.360 nan 0.000 0.510 110 K N 0.206 120.613 120.400 0.012 0.000 2.183 110 K HA 0.504 4.823 4.320 -0.001 0.000 0.274 110 K C -1.418 175.195 176.600 0.022 0.000 1.009 110 K CA -0.423 55.874 56.287 0.018 0.000 0.888 110 K CB 1.722 34.239 32.500 0.029 0.000 1.078 110 K HN 0.079 nan 8.250 nan 0.000 0.459 111 V N 3.090 123.009 119.914 0.008 0.000 2.498 111 V HA 0.178 4.297 4.120 -0.001 0.000 0.283 111 V C -0.915 175.155 176.094 -0.040 0.000 1.015 111 V CA -0.918 61.381 62.300 -0.002 0.000 0.867 111 V CB 1.533 33.342 31.823 -0.023 0.000 1.025 111 V HN 0.772 nan 8.190 nan 0.000 0.441 112 S N 3.847 119.540 115.700 -0.011 0.000 2.541 112 S HA 0.708 5.178 4.470 -0.001 0.000 0.283 112 S C -0.655 173.761 174.600 -0.307 0.000 1.196 112 S CA -0.672 57.443 58.200 -0.141 0.000 1.062 112 S CB 1.142 64.415 63.200 0.122 0.000 1.009 112 S HN 0.933 nan 8.310 nan 0.000 0.502 113 D N 1.043 121.107 120.400 -0.561 0.000 2.616 113 D HA 0.220 4.859 4.640 -0.001 0.000 0.238 113 D C -1.601 174.353 176.300 -0.576 0.000 1.354 113 D CA -0.365 53.347 54.000 -0.480 0.000 0.970 113 D CB 0.199 40.830 40.800 -0.282 0.000 1.369 113 D HN 0.374 nan 8.370 nan 0.000 0.585 114 Y N 0.209 120.349 120.300 -0.265 0.000 2.387 114 Y HA 0.371 4.920 4.550 -0.002 0.000 0.336 114 Y C 0.686 176.499 175.900 -0.145 0.000 1.067 114 Y CA -0.905 57.100 58.100 -0.159 0.000 1.114 114 Y CB 2.124 40.510 38.460 -0.123 0.000 1.208 114 Y HN 0.314 nan 8.280 nan 0.000 0.458 115 E N 4.334 124.567 120.200 0.054 0.000 2.092 115 E HA 0.283 4.632 4.350 -0.001 0.000 0.271 115 E C -1.184 175.434 176.600 0.030 0.000 0.919 115 E CA -0.626 55.779 56.400 0.009 0.000 0.760 115 E CB 0.842 30.537 29.700 -0.009 0.000 1.106 115 E HN 0.702 nan 8.360 nan 0.000 0.408 116 M N 4.489 124.096 119.600 0.012 0.000 2.209 116 M HA 0.293 4.773 4.480 -0.001 0.000 0.355 116 M C -0.810 175.494 176.300 0.007 0.000 1.171 116 M CA -0.458 54.849 55.300 0.011 0.000 1.069 116 M CB 0.670 33.267 32.600 -0.004 0.000 1.622 116 M HN 0.181 nan 8.290 nan 0.000 0.459 117 K N 5.411 125.819 120.400 0.014 0.000 2.378 117 K HA 0.289 4.608 4.320 -0.001 0.000 0.288 117 K C -0.745 175.866 176.600 0.019 0.000 1.057 117 K CA -0.075 56.221 56.287 0.015 0.000 0.971 117 K CB 0.328 32.839 32.500 0.019 0.000 0.975 117 K HN 0.684 nan 8.250 nan 0.000 0.475 118 L N 3.797 125.031 121.223 0.018 0.000 2.479 118 L HA 0.448 4.787 4.340 -0.001 0.000 0.249 118 L C 0.388 177.278 176.870 0.032 0.000 1.178 118 L CA -0.606 54.251 54.840 0.027 0.000 0.811 118 L CB 0.529 42.604 42.059 0.026 0.000 1.187 118 L HN 0.660 nan 8.230 nan 0.000 0.480 119 M N -1.532 118.093 119.600 0.042 0.000 2.667 119 M HA 0.531 5.011 4.480 -0.001 0.000 0.286 119 M C -1.685 174.638 176.300 0.039 0.000 1.270 119 M CA -0.910 54.413 55.300 0.038 0.000 0.826 119 M CB 2.228 34.853 32.600 0.042 0.000 1.743 119 M HN 0.213 nan 8.290 nan 0.000 0.460 120 D N 2.249 122.668 120.400 0.031 0.000 2.277 120 D HA 0.639 5.278 4.640 -0.001 0.000 0.249 120 D C -1.302 175.015 176.300 0.030 0.000 1.134 120 D CA 0.034 54.051 54.000 0.028 0.000 0.863 120 D CB 2.016 42.828 40.800 0.022 0.000 1.143 120 D HN 0.492 nan 8.370 nan 0.000 0.458 121 L N 0.791 122.032 121.223 0.030 0.000 2.582 121 L HA 0.465 4.805 4.340 -0.001 0.000 0.257 121 L C -1.555 175.327 176.870 0.020 0.000 0.974 121 L CA -0.307 54.550 54.840 0.027 0.000 0.851 121 L CB 2.128 44.209 42.059 0.035 0.000 1.424 121 L HN 0.427 nan 8.230 nan 0.000 0.412 122 D N 2.657 123.066 120.400 0.015 0.000 2.593 122 D HA 0.682 5.322 4.640 -0.001 0.000 0.251 122 D C -1.305 174.998 176.300 0.005 0.000 1.140 122 D CA -0.258 53.748 54.000 0.010 0.000 0.855 122 D CB 2.000 42.807 40.800 0.011 0.000 1.267 122 D HN 0.543 nan 8.370 nan 0.000 0.532 123 V N 2.094 122.005 119.914 -0.005 0.000 2.409 123 V HA 0.408 4.528 4.120 -0.001 0.000 0.291 123 V C 0.439 176.525 176.094 -0.014 0.000 1.020 123 V CA -1.001 61.289 62.300 -0.016 0.000 0.848 123 V CB 1.384 33.183 31.823 -0.039 0.000 0.990 123 V HN 0.799 nan 8.190 nan 0.000 0.430 124 E N 3.464 123.665 120.200 0.002 0.000 2.442 124 E HA 0.080 4.430 4.350 -0.001 0.000 0.262 124 E C -0.328 176.268 176.600 -0.007 0.000 1.004 124 E CA -0.018 56.394 56.400 0.019 0.000 0.928 124 E CB 0.588 30.337 29.700 0.082 0.000 0.937 124 E HN 0.555 nan 8.360 nan 0.000 0.446 125 Q N 2.259 122.053 119.800 -0.010 0.000 2.427 125 Q HA 0.635 4.974 4.340 -0.001 0.000 0.232 125 Q C -0.505 175.475 176.000 -0.033 0.000 1.018 125 Q CA -0.780 55.004 55.803 -0.032 0.000 0.965 125 Q CB 1.530 30.247 28.738 -0.035 0.000 1.232 125 Q HN 0.520 nan 8.270 nan 0.000 0.510 126 L N -0.955 120.234 121.223 -0.057 0.000 2.582 126 L HA 0.583 4.922 4.340 -0.001 0.000 0.257 126 L C -0.512 176.309 176.870 -0.083 0.000 0.974 126 L CA -1.005 53.794 54.840 -0.069 0.000 0.851 126 L CB 2.558 44.561 42.059 -0.094 0.000 1.424 126 L HN 0.710 nan 8.230 nan 0.000 0.412 127 G N 1.986 110.740 108.800 -0.076 0.000 2.370 127 G HA2 0.683 4.642 3.960 -0.001 0.000 0.317 127 G HA3 0.683 4.642 3.960 -0.001 0.000 0.317 127 G C -0.752 174.091 174.900 -0.096 0.000 1.162 127 G CA -0.254 44.803 45.100 -0.072 0.000 0.922 127 G HN 0.421 nan 8.290 nan 0.000 0.454 128 I N 4.196 124.701 120.570 -0.109 0.000 2.555 128 I HA 0.237 4.406 4.170 -0.001 0.000 0.275 128 I C -1.843 174.244 176.117 -0.050 0.000 1.082 128 I CA -1.672 59.553 61.300 -0.125 0.000 1.167 128 I CB 1.539 39.385 38.000 -0.257 0.000 1.312 128 I HN 0.321 nan 8.210 nan 0.000 0.493 129 P HA 0.119 nan 4.420 nan 0.000 0.271 129 P C -0.235 177.061 177.300 -0.006 0.000 1.226 129 P CA -0.135 62.953 63.100 -0.020 0.000 0.765 129 P CB 0.698 32.382 31.700 -0.028 0.000 0.835 130 E N 2.615 122.817 120.200 0.004 0.000 2.652 130 E HA -0.062 4.287 4.350 -0.001 0.000 0.255 130 E C 0.232 176.813 176.600 -0.031 0.000 0.952 130 E CA 0.522 56.930 56.400 0.013 0.000 0.947 130 E CB 0.078 29.785 29.700 0.011 0.000 0.912 130 E HN 0.495 nan 8.360 nan 0.000 0.489 131 Q N 2.126 121.884 119.800 -0.070 0.000 2.305 131 Q HA 0.382 4.722 4.340 -0.001 0.000 0.271 131 Q C -0.830 174.958 176.000 -0.355 0.000 1.046 131 Q CA -0.841 54.833 55.803 -0.216 0.000 0.798 131 Q CB 1.856 30.415 28.738 -0.299 0.000 1.286 131 Q HN 0.433 nan 8.270 nan 0.000 0.435 132 E N 1.873 121.918 120.200 -0.257 0.000 2.404 132 E HA 0.120 4.470 4.350 -0.001 0.000 0.261 132 E C -1.327 175.041 176.600 -0.386 0.000 1.074 132 E CA -0.112 56.175 56.400 -0.188 0.000 0.917 132 E CB 0.620 30.267 29.700 -0.089 0.000 0.965 132 E HN 0.564 nan 8.360 nan 0.000 0.433 133 Y N 1.061 121.358 120.300 -0.006 0.000 2.429 133 Y HA 0.137 4.686 4.550 -0.002 0.000 0.342 133 Y C 1.274 177.171 175.900 -0.005 0.000 1.004 133 Y CA -0.546 57.552 58.100 -0.003 0.000 1.075 133 Y CB 2.110 40.563 38.460 -0.011 0.000 1.214 133 Y HN 0.521 nan 8.280 nan 0.000 0.455 134 S N 0.252 116.039 115.700 0.143 0.000 2.351 134 S HA -0.133 4.336 4.470 -0.001 0.000 0.220 134 S C 0.213 174.859 174.600 0.077 0.000 1.035 134 S CA 0.973 59.222 58.200 0.081 0.000 1.031 134 S CB -0.133 63.108 63.200 0.070 0.000 0.928 134 S HN 0.616 nan 8.310 nan 0.000 0.433 135 C N 1.320 120.673 119.300 0.089 0.000 2.507 135 C HA 0.862 5.322 4.460 -0.001 0.000 0.319 135 C C -0.120 174.881 174.990 0.019 0.000 1.208 135 C CA -0.848 58.194 59.018 0.040 0.000 1.619 135 C CB 1.304 29.053 27.740 0.016 0.000 2.230 135 C HN 0.237 nan 8.230 nan 0.000 0.492 136 V N 2.437 122.342 119.914 -0.015 0.000 2.925 136 V HA 0.735 4.855 4.120 -0.001 0.000 0.311 136 V C -0.932 175.119 176.094 -0.071 0.000 1.104 136 V CA -0.484 61.777 62.300 -0.066 0.000 0.954 136 V CB 2.158 33.949 31.823 -0.053 0.000 1.022 136 V HN 0.677 nan 8.190 nan 0.000 0.427 137 V N 2.410 122.260 119.914 -0.107 0.000 2.569 137 V HA 0.735 4.855 4.120 -0.001 0.000 0.301 137 V C 0.023 176.049 176.094 -0.113 0.000 1.044 137 V CA -0.819 61.430 62.300 -0.085 0.000 0.874 137 V CB 1.616 33.403 31.823 -0.061 0.000 1.002 137 V HN 0.965 nan 8.190 nan 0.000 0.424 138 K N 5.156 125.507 120.400 -0.081 0.000 2.316 138 K HA 0.914 5.233 4.320 -0.001 0.000 0.267 138 K C -0.615 175.950 176.600 -0.057 0.000 1.025 138 K CA -0.456 55.777 56.287 -0.090 0.000 0.896 138 K CB 1.564 34.023 32.500 -0.069 0.000 1.124 138 K HN 0.989 nan 8.250 nan 0.000 0.451 139 M N 0.224 119.783 119.600 -0.067 0.000 2.631 139 M HA 0.693 5.172 4.480 -0.001 0.000 0.288 139 M C -2.877 173.413 176.300 -0.017 0.000 1.260 139 M CA -2.253 53.037 55.300 -0.017 0.000 0.842 139 M CB 2.167 34.784 32.600 0.029 0.000 1.743 139 M HN 0.104 nan 8.290 nan 0.000 0.461 140 P HA 0.018 nan 4.420 nan 0.000 0.262 140 P C 0.411 177.744 177.300 0.055 0.000 1.182 140 P CA 0.296 63.413 63.100 0.030 0.000 0.761 140 P CB 0.668 32.389 31.700 0.035 0.000 0.795 141 S N 2.301 118.042 115.700 0.068 0.000 2.419 141 S HA -0.126 4.343 4.470 -0.001 0.000 0.233 141 S C 2.085 176.788 174.600 0.172 0.000 1.016 141 S CA 1.323 59.611 58.200 0.146 0.000 0.974 141 S CB -1.314 62.025 63.200 0.232 0.000 0.786 141 S HN 0.529 nan 8.310 nan 0.000 0.492 142 G N 1.310 110.170 108.800 0.100 0.000 2.396 142 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.214 142 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.214 142 G C 1.373 176.290 174.900 0.029 0.000 1.166 142 G CA 0.731 45.866 45.100 0.058 0.000 0.793 142 G HN 0.528 nan 8.290 nan 0.000 0.533 143 E N 0.407 120.629 120.200 0.038 0.000 2.038 143 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 143 E C 2.010 178.596 176.600 -0.024 0.000 1.000 143 E CA 0.976 57.382 56.400 0.010 0.000 0.803 143 E CB -0.630 29.091 29.700 0.035 0.000 0.750 143 E HN 0.280 nan 8.360 nan 0.000 0.448 144 F N 0.785 120.661 119.950 -0.124 0.000 2.091 144 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 144 F C 2.084 177.772 175.800 -0.187 0.000 1.103 144 F CA 1.921 59.796 58.000 -0.209 0.000 1.228 144 F CB -0.909 38.001 39.000 -0.151 0.000 0.984 144 F HN 0.110 nan 8.300 nan 0.000 0.477 145 A N 0.184 122.913 122.820 -0.152 0.000 1.940 145 A HA -0.230 4.089 4.320 -0.001 0.000 0.219 145 A C 2.417 179.826 177.584 -0.292 0.000 1.176 145 A CA 1.890 53.790 52.037 -0.228 0.000 0.631 145 A CB -0.825 18.152 19.000 -0.039 0.000 0.814 145 A HN 0.494 nan 8.150 nan 0.000 0.446 146 R N -0.484 119.883 120.500 -0.223 0.000 2.075 146 R HA 0.033 4.373 4.340 -0.001 0.000 0.226 146 R C 1.998 178.136 176.300 -0.268 0.000 1.114 146 R CA 1.219 57.199 56.100 -0.199 0.000 0.972 146 R CB -0.340 29.889 30.300 -0.119 0.000 0.869 146 R HN 0.563 nan 8.270 nan 0.000 0.437 147 I N 0.280 120.650 120.570 -0.334 0.000 2.118 147 I HA -0.436 3.733 4.170 -0.001 0.000 0.241 147 I C 2.452 178.309 176.117 -0.432 0.000 1.070 147 I CA 1.392 62.464 61.300 -0.380 0.000 1.327 147 I CB -0.507 37.157 38.000 -0.561 0.000 1.034 147 I HN 0.334 nan 8.210 nan 0.000 0.405 148 C N 0.378 119.309 119.300 -0.614 0.000 2.413 148 C HA -0.164 4.295 4.460 -0.001 0.000 0.276 148 C C 2.999 177.735 174.990 -0.424 0.000 1.236 148 C CA 0.693 59.384 59.018 -0.544 0.000 1.735 148 C CB -1.214 26.098 27.740 -0.712 0.000 2.031 148 C HN 0.465 nan 8.230 nan 0.000 0.474 149 R N 1.103 121.356 120.500 -0.412 0.000 2.081 149 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 149 R C 1.625 177.596 176.300 -0.550 0.000 1.131 149 R CA 1.918 57.764 56.100 -0.423 0.000 0.960 149 R CB -0.709 29.409 30.300 -0.303 0.000 0.856 149 R HN 0.556 nan 8.270 nan 0.000 0.436 150 D N 0.681 120.867 120.400 -0.356 0.000 2.084 150 D HA -0.122 4.517 4.640 -0.001 0.000 0.199 150 D C 2.143 178.320 176.300 -0.204 0.000 0.981 150 D CA 0.944 54.801 54.000 -0.238 0.000 0.841 150 D CB -0.478 40.258 40.800 -0.106 0.000 0.997 150 D HN 0.179 nan 8.370 nan 0.000 0.454 151 L N 1.538 122.660 121.223 -0.167 0.000 2.089 151 L HA -0.244 4.096 4.340 -0.001 0.000 0.213 151 L C 2.606 179.410 176.870 -0.110 0.000 1.079 151 L CA 1.538 56.319 54.840 -0.098 0.000 0.758 151 L CB -0.674 41.340 42.059 -0.076 0.000 0.891 151 L HN 0.104 nan 8.230 nan 0.000 0.433 152 S N -1.618 113.952 115.700 -0.216 0.000 2.419 152 S HA -0.220 4.249 4.470 -0.001 0.000 0.235 152 S C 1.738 176.268 174.600 -0.118 0.000 1.019 152 S CA 1.007 59.084 58.200 -0.205 0.000 0.982 152 S CB -0.547 62.463 63.200 -0.317 0.000 0.789 152 S HN 0.482 nan 8.310 nan 0.000 0.490 153 H N 0.688 119.712 119.070 -0.076 0.000 2.555 153 H HA 0.291 4.846 4.556 -0.001 0.000 0.269 153 H C 1.560 176.861 175.328 -0.044 0.000 0.988 153 H CA 0.522 56.533 56.048 -0.062 0.000 1.178 153 H CB 0.001 29.726 29.762 -0.061 0.000 1.373 153 H HN 0.437 nan 8.280 nan 0.000 0.588 154 I N -1.458 119.150 120.570 0.063 0.000 2.899 154 I HA 0.198 4.367 4.170 -0.001 0.000 0.257 154 I C 1.464 177.593 176.117 0.019 0.000 1.115 154 I CA 0.651 61.973 61.300 0.035 0.000 1.451 154 I CB -0.426 37.589 38.000 0.024 0.000 1.251 154 I HN 0.084 nan 8.210 nan 0.000 0.456 155 G N 0.856 109.660 108.800 0.008 0.000 3.015 155 G HA2 0.361 4.320 3.960 -0.001 0.000 0.281 155 G HA3 0.361 4.320 3.960 -0.001 0.000 0.281 155 G C -0.415 174.482 174.900 -0.005 0.000 1.386 155 G CA 0.101 45.204 45.100 0.006 0.000 0.959 155 G HN 0.202 nan 8.290 nan 0.000 0.522 156 D N -1.419 118.983 120.400 0.002 0.000 2.369 156 D HA 0.403 5.043 4.640 -0.001 0.000 0.211 156 D C 0.579 176.890 176.300 0.017 0.000 1.077 156 D CA 0.515 54.513 54.000 -0.003 0.000 0.842 156 D CB 0.803 41.606 40.800 0.005 0.000 0.947 156 D HN 0.631 nan 8.370 nan 0.000 0.509 157 A N 0.245 123.083 122.820 0.030 0.000 2.517 157 A HA 0.546 4.865 4.320 -0.001 0.000 0.297 157 A C -1.369 176.255 177.584 0.068 0.000 1.050 157 A CA -0.715 51.358 52.037 0.060 0.000 0.694 157 A CB 2.179 21.214 19.000 0.058 0.000 1.277 157 A HN 0.051 nan 8.150 nan 0.000 0.400 158 V N 2.070 122.055 119.914 0.118 0.000 2.834 158 V HA 0.730 4.849 4.120 -0.001 0.000 0.313 158 V C -0.747 175.442 176.094 0.160 0.000 1.060 158 V CA -0.393 61.998 62.300 0.152 0.000 0.989 158 V CB 1.920 33.872 31.823 0.216 0.000 1.041 158 V HN 0.827 nan 8.190 nan 0.000 0.459 159 V N 7.122 127.119 119.914 0.138 0.000 2.305 159 V HA 0.427 4.546 4.120 -0.001 0.000 0.275 159 V C 0.040 176.185 176.094 0.085 0.000 1.020 159 V CA -0.360 61.985 62.300 0.075 0.000 0.811 159 V CB 1.068 32.904 31.823 0.022 0.000 1.031 159 V HN 0.648 nan 8.190 nan 0.000 0.439 160 I N 3.326 123.975 120.570 0.131 0.000 2.496 160 I HA 0.284 4.453 4.170 -0.001 0.000 0.285 160 I C 0.347 176.429 176.117 -0.059 0.000 1.080 160 I CA 0.441 61.738 61.300 -0.005 0.000 1.404 160 I CB 1.256 39.343 38.000 0.146 0.000 1.403 160 I HN 0.486 nan 8.210 nan 0.000 0.539 161 S N 5.530 121.136 115.700 -0.157 0.000 2.539 161 S HA 0.200 4.669 4.470 -0.001 0.000 0.235 161 S C -0.498 174.026 174.600 -0.127 0.000 1.326 161 S CA -0.518 57.621 58.200 -0.101 0.000 1.183 161 S CB 0.943 64.098 63.200 -0.074 0.000 1.073 161 S HN 0.727 nan 8.310 nan 0.000 0.480 162 C N 3.511 122.753 119.300 -0.097 0.000 2.466 162 C HA 0.902 5.361 4.460 -0.001 0.000 0.379 162 C C 0.460 175.420 174.990 -0.049 0.000 1.251 162 C CA 0.069 59.034 59.018 -0.088 0.000 2.263 162 C CB -0.482 27.216 27.740 -0.069 0.000 2.511 162 C HN 0.957 nan 8.230 nan 0.000 0.573 163 A N 3.173 125.967 122.820 -0.044 0.000 2.609 163 A HA 0.705 5.024 4.320 -0.001 0.000 0.291 163 A C 0.447 178.019 177.584 -0.020 0.000 1.096 163 A CA 0.214 52.236 52.037 -0.026 0.000 0.684 163 A CB 0.464 19.449 19.000 -0.025 0.000 1.282 163 A HN 1.344 nan 8.150 nan 0.000 0.412 164 K N 0.772 121.165 120.400 -0.013 0.000 2.032 164 K HA -0.282 4.038 4.320 -0.001 0.000 0.218 164 K C 1.490 178.085 176.600 -0.009 0.000 1.054 164 K CA 2.845 59.126 56.287 -0.009 0.000 0.941 164 K CB -1.510 30.986 32.500 -0.006 0.000 0.720 164 K HN 1.021 nan 8.250 nan 0.000 0.449 165 D N -0.565 119.830 120.400 -0.009 0.000 2.106 165 D HA 0.052 4.691 4.640 -0.001 0.000 0.191 165 D C 1.063 177.359 176.300 -0.007 0.000 0.997 165 D CA 1.817 55.813 54.000 -0.006 0.000 0.834 165 D CB -0.414 40.383 40.800 -0.005 0.000 0.956 165 D HN 0.733 nan 8.370 nan 0.000 0.448 166 G N -0.908 107.883 108.800 -0.015 0.000 2.451 166 G HA2 0.377 4.336 3.960 -0.001 0.000 0.292 166 G HA3 0.377 4.336 3.960 -0.001 0.000 0.292 166 G C -1.802 173.070 174.900 -0.047 0.000 1.427 166 G CA -0.172 44.918 45.100 -0.018 0.000 0.792 166 G HN 0.343 nan 8.290 nan 0.000 0.498 167 V N -0.306 119.567 119.914 -0.069 0.000 2.716 167 V HA 0.894 5.013 4.120 -0.001 0.000 0.304 167 V C -0.235 175.733 176.094 -0.209 0.000 1.053 167 V CA -0.662 61.530 62.300 -0.181 0.000 0.984 167 V CB 1.596 33.250 31.823 -0.282 0.000 1.021 167 V HN 0.936 nan 8.190 nan 0.000 0.467 168 K N 4.961 125.173 120.400 -0.314 0.000 2.471 168 K HA 0.477 4.796 4.320 -0.001 0.000 0.252 168 K C -2.021 174.401 176.600 -0.297 0.000 0.938 168 K CA -0.516 55.655 56.287 -0.193 0.000 0.796 168 K CB 1.440 33.898 32.500 -0.070 0.000 1.161 168 K HN 0.568 nan 8.250 nan 0.000 0.425 169 F N 1.640 121.623 119.950 0.055 0.000 2.422 169 F HA 0.439 4.965 4.527 -0.002 0.000 0.333 169 F C 0.187 176.010 175.800 0.037 0.000 1.095 169 F CA -0.382 57.655 58.000 0.062 0.000 1.038 169 F CB 2.139 41.178 39.000 0.064 0.000 1.156 169 F HN 0.544 nan 8.300 nan 0.000 0.483 170 S N 0.996 116.817 115.700 0.202 0.000 2.533 170 S HA 0.942 5.411 4.470 -0.001 0.000 0.271 170 S C -0.884 173.769 174.600 0.088 0.000 1.143 170 S CA -0.820 57.450 58.200 0.116 0.000 0.891 170 S CB 1.617 64.859 63.200 0.070 0.000 1.105 170 S HN 0.939 nan 8.310 nan 0.000 0.468 171 A N 1.520 124.376 122.820 0.060 0.000 2.464 171 A HA 1.052 5.372 4.320 -0.001 0.000 0.268 171 A C -0.251 177.351 177.584 0.029 0.000 1.244 171 A CA -0.504 51.558 52.037 0.041 0.000 0.871 171 A CB 1.170 20.186 19.000 0.026 0.000 1.400 171 A HN 2.218 nan 8.150 nan 0.000 0.455 172 S N -2.412 113.301 115.700 0.022 0.000 2.586 172 S HA 0.774 5.243 4.470 -0.001 0.000 0.277 172 S C -0.418 174.191 174.600 0.014 0.000 1.131 172 S CA -0.050 58.160 58.200 0.017 0.000 0.848 172 S CB 0.838 64.047 63.200 0.015 0.000 1.091 172 S HN 2.558 nan 8.310 nan 0.000 0.453 173 G N 0.341 109.148 108.800 0.011 0.000 2.427 173 G HA2 0.461 4.420 3.960 -0.001 0.000 0.306 173 G HA3 0.461 4.420 3.960 -0.001 0.000 0.306 173 G C 0.041 174.945 174.900 0.007 0.000 1.280 173 G CA 0.028 45.133 45.100 0.010 0.000 0.837 173 G HN 0.821 nan 8.290 nan 0.000 0.482 174 E N -0.812 119.391 120.200 0.005 0.000 2.169 174 E HA -0.193 4.157 4.350 -0.001 0.000 0.202 174 E C 1.438 178.039 176.600 0.001 0.000 1.016 174 E CA 1.743 58.144 56.400 0.002 0.000 0.817 174 E CB -0.257 29.444 29.700 -0.000 0.000 0.736 174 E HN 0.531 nan 8.360 nan 0.000 0.462 175 L N -2.456 118.768 121.223 0.002 0.000 3.030 175 L HA 0.617 4.956 4.340 -0.001 0.000 0.252 175 L C 0.192 177.064 176.870 0.003 0.000 1.316 175 L CA -0.205 54.635 54.840 -0.000 0.000 0.975 175 L CB 0.750 42.807 42.059 -0.004 0.000 1.357 175 L HN 0.178 nan 8.230 nan 0.000 0.534 176 G N 1.743 110.546 108.800 0.004 0.000 2.631 176 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.504 176 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.504 176 G C -1.142 173.763 174.900 0.009 0.000 1.306 176 G CA -0.213 44.890 45.100 0.006 0.000 0.897 176 G HN 0.997 nan 8.290 nan 0.000 0.520 177 N N -0.961 117.746 118.700 0.011 0.000 2.405 177 N HA 0.859 5.598 4.740 -0.001 0.000 0.285 177 N C -0.005 175.516 175.510 0.018 0.000 1.262 177 N CA -0.038 53.021 53.050 0.015 0.000 0.773 177 N CB 2.061 40.557 38.487 0.015 0.000 1.490 177 N HN 1.651 nan 8.380 nan 0.000 0.486 178 G N -0.514 108.300 108.800 0.023 0.000 2.690 178 G HA2 0.579 4.538 3.960 -0.001 0.000 0.293 178 G HA3 0.579 4.538 3.960 -0.001 0.000 0.293 178 G C -1.808 173.116 174.900 0.040 0.000 1.399 178 G CA -0.751 44.365 45.100 0.028 0.000 0.890 178 G HN 0.621 nan 8.290 nan 0.000 0.485 179 N N -0.296 118.431 118.700 0.046 0.000 2.277 179 N HA 0.517 5.257 4.740 -0.001 0.000 0.286 179 N C -1.369 174.188 175.510 0.079 0.000 1.140 179 N CA -0.473 52.617 53.050 0.066 0.000 0.799 179 N CB 2.692 41.208 38.487 0.049 0.000 1.596 179 N HN 0.386 nan 8.380 nan 0.000 0.473 180 I N 0.803 121.450 120.570 0.129 0.000 2.476 180 I HA 0.300 4.470 4.170 -0.001 0.000 0.281 180 I C 0.114 176.344 176.117 0.190 0.000 1.040 180 I CA -0.728 60.659 61.300 0.145 0.000 1.094 180 I CB 1.406 39.499 38.000 0.155 0.000 1.219 180 I HN 0.413 nan 8.210 nan 0.000 0.450 181 K N 7.120 127.590 120.400 0.116 0.000 2.183 181 K HA 0.779 5.099 4.320 -0.001 0.000 0.274 181 K C -0.995 175.668 176.600 0.104 0.000 1.009 181 K CA -0.337 56.005 56.287 0.092 0.000 0.888 181 K CB 1.530 34.057 32.500 0.045 0.000 1.078 181 K HN 0.632 nan 8.250 nan 0.000 0.459 182 L N 3.482 124.773 121.223 0.113 0.000 2.295 182 L HA 0.279 4.618 4.340 -0.001 0.000 0.281 182 L C 0.551 177.458 176.870 0.061 0.000 1.018 182 L CA -0.879 54.026 54.840 0.110 0.000 0.841 182 L CB 1.634 43.803 42.059 0.182 0.000 1.218 182 L HN 0.984 nan 8.230 nan 0.000 0.424 183 S N 2.261 117.987 115.700 0.045 0.000 2.584 183 S HA 0.119 4.588 4.470 -0.001 0.000 0.270 183 S C -0.187 174.428 174.600 0.027 0.000 1.346 183 S CA -0.588 57.629 58.200 0.027 0.000 1.018 183 S CB 1.172 64.386 63.200 0.023 0.000 0.899 183 S HN 0.653 nan 8.310 nan 0.000 0.542 184 Q N 0.336 120.146 119.800 0.016 0.000 2.296 184 Q HA 0.152 4.491 4.340 -0.001 0.000 0.262 184 Q C -0.608 175.400 176.000 0.013 0.000 0.981 184 Q CA -0.204 55.607 55.803 0.014 0.000 0.905 184 Q CB 0.383 29.125 28.738 0.006 0.000 1.186 184 Q HN 0.746 nan 8.270 nan 0.000 0.399 185 T N 3.674 118.236 114.554 0.014 0.000 3.826 185 T HA 0.030 4.379 4.350 -0.001 0.000 0.239 185 T C 0.635 175.340 174.700 0.008 0.000 1.007 185 T CA -0.016 62.091 62.100 0.012 0.000 1.171 185 T CB -0.030 68.846 68.868 0.013 0.000 1.153 185 T HN 0.532 nan 8.240 nan 0.000 0.854 186 S N 3.388 119.092 115.700 0.007 0.000 2.303 186 S HA -0.094 4.375 4.470 -0.001 0.000 0.207 186 S C 2.503 177.106 174.600 0.005 0.000 1.025 186 S CA 0.423 58.627 58.200 0.005 0.000 0.953 186 S CB -0.219 62.983 63.200 0.005 0.000 0.932 186 S HN 0.858 nan 8.310 nan 0.000 0.472 187 N N 2.380 121.084 118.700 0.006 0.000 2.036 187 N HA -0.132 4.608 4.740 -0.001 0.000 0.195 187 N C 1.171 176.684 175.510 0.006 0.000 1.037 187 N CA 1.490 54.543 53.050 0.005 0.000 0.855 187 N CB -1.035 37.456 38.487 0.006 0.000 1.033 187 N HN 0.282 nan 8.380 nan 0.000 0.423 188 V N 2.084 122.002 119.914 0.007 0.000 3.366 188 V HA 0.052 4.171 4.120 -0.001 0.000 0.325 188 V C 0.672 176.770 176.094 0.007 0.000 1.168 188 V CA 0.629 62.933 62.300 0.007 0.000 1.348 188 V CB -2.304 29.524 31.823 0.009 0.000 1.069 188 V HN 0.484 nan 8.190 nan 0.000 0.416 189 D N 1.620 122.023 120.400 0.005 0.000 2.383 189 D HA 0.219 4.858 4.640 -0.001 0.000 0.275 189 D C 0.582 176.884 176.300 0.004 0.000 1.344 189 D CA 0.089 54.091 54.000 0.004 0.000 0.984 189 D CB -0.139 40.663 40.800 0.003 0.000 1.104 189 D HN 0.646 nan 8.370 nan 0.000 0.524 190 K N 1.829 122.232 120.400 0.005 0.000 3.301 190 K HA 0.501 4.820 4.320 -0.001 0.000 0.170 190 K C 1.339 177.942 176.600 0.004 0.000 1.061 190 K CA 0.417 56.707 56.287 0.005 0.000 0.807 190 K CB 0.635 33.139 32.500 0.006 0.000 0.889 190 K HN 0.609 nan 8.250 nan 0.000 0.564 191 E N 1.102 121.304 120.200 0.003 0.000 3.848 191 E HA -0.442 3.907 4.350 -0.001 0.000 0.326 191 E C 1.256 177.857 176.600 0.002 0.000 1.382 191 E CA 2.710 59.111 56.400 0.002 0.000 1.859 191 E CB -1.210 28.491 29.700 0.003 0.000 1.665 191 E HN 0.557 nan 8.360 nan 0.000 0.299 192 E N 1.297 121.500 120.200 0.004 0.000 2.000 192 E HA -0.024 4.325 4.350 -0.001 0.000 0.199 192 E C 1.742 178.346 176.600 0.007 0.000 1.011 192 E CA 1.293 57.697 56.400 0.006 0.000 0.836 192 E CB -0.080 29.625 29.700 0.009 0.000 0.778 192 E HN 0.682 nan 8.360 nan 0.000 0.462 193 E N 0.706 120.911 120.200 0.009 0.000 2.506 193 E HA 0.128 4.478 4.350 -0.001 0.000 0.210 193 E C -0.598 176.008 176.600 0.011 0.000 1.325 193 E CA 0.181 56.587 56.400 0.012 0.000 1.273 193 E CB -0.901 28.806 29.700 0.012 0.000 1.276 193 E HN 0.185 nan 8.360 nan 0.000 0.442 194 A N 0.076 122.900 122.820 0.007 0.000 2.312 194 A HA 0.505 4.825 4.320 -0.001 0.000 0.328 194 A C -0.133 177.455 177.584 0.006 0.000 1.158 194 A CA -0.630 51.410 52.037 0.006 0.000 0.821 194 A CB 1.384 20.385 19.000 0.002 0.000 1.170 194 A HN 0.060 nan 8.150 nan 0.000 0.490 195 V N 2.910 122.830 119.914 0.011 0.000 2.284 195 V HA 0.409 4.528 4.120 -0.001 0.000 0.274 195 V C 0.291 176.389 176.094 0.007 0.000 1.023 195 V CA -0.068 62.240 62.300 0.015 0.000 0.808 195 V CB 0.856 32.699 31.823 0.034 0.000 1.035 195 V HN 1.073 nan 8.190 nan 0.000 0.445 196 T N 2.949 117.500 114.554 -0.005 0.000 2.895 196 T HA 0.835 5.184 4.350 -0.001 0.000 0.283 196 T C -0.606 174.085 174.700 -0.015 0.000 1.014 196 T CA -0.641 61.454 62.100 -0.009 0.000 1.037 196 T CB 1.950 70.810 68.868 -0.013 0.000 1.006 196 T HN 0.307 nan 8.240 nan 0.000 0.468 197 I N 2.122 122.684 120.570 -0.013 0.000 2.468 197 I HA 0.323 4.492 4.170 -0.001 0.000 0.284 197 I C -0.476 175.633 176.117 -0.013 0.000 1.038 197 I CA -0.933 60.357 61.300 -0.016 0.000 1.083 197 I CB 1.890 39.881 38.000 -0.015 0.000 1.223 197 I HN 0.572 nan 8.210 nan 0.000 0.443 198 E N 7.451 127.644 120.200 -0.013 0.000 2.197 198 E HA 0.557 4.906 4.350 -0.001 0.000 0.281 198 E C -0.807 175.794 176.600 0.001 0.000 0.995 198 E CA -0.415 55.982 56.400 -0.004 0.000 0.808 198 E CB 2.851 32.550 29.700 -0.002 0.000 1.093 198 E HN 0.561 nan 8.360 nan 0.000 0.394 199 M N 3.087 122.689 119.600 0.004 0.000 2.433 199 M HA 0.251 4.730 4.480 -0.001 0.000 0.290 199 M C -0.387 175.918 176.300 0.009 0.000 1.173 199 M CA -0.526 54.779 55.300 0.007 0.000 0.905 199 M CB 2.204 34.804 32.600 0.001 0.000 1.692 199 M HN 0.309 nan 8.290 nan 0.000 0.462 200 N N 1.924 120.633 118.700 0.014 0.000 2.518 200 N HA 0.179 4.918 4.740 -0.001 0.000 0.230 200 N C -0.865 174.649 175.510 0.007 0.000 1.022 200 N CA 0.970 54.026 53.050 0.010 0.000 1.172 200 N CB 0.478 38.973 38.487 0.013 0.000 1.498 200 N HN 0.749 nan 8.380 nan 0.000 0.602 201 E N 0.197 120.404 120.200 0.010 0.000 2.244 201 E HA 0.514 4.864 4.350 -0.001 0.000 0.266 201 E C -2.509 174.096 176.600 0.009 0.000 0.914 201 E CA -2.072 54.332 56.400 0.007 0.000 0.794 201 E CB 1.220 30.924 29.700 0.007 0.000 1.210 201 E HN 0.227 nan 8.360 nan 0.000 0.414 202 P HA 0.018 nan 4.420 nan 0.000 0.271 202 P C -0.654 176.649 177.300 0.004 0.000 1.220 202 P CA -0.259 62.841 63.100 -0.001 0.000 0.768 202 P CB 0.520 32.217 31.700 -0.006 0.000 0.848 203 V N 1.345 121.263 119.914 0.006 0.000 3.345 203 V HA 0.711 4.831 4.120 -0.001 0.000 0.308 203 V C -0.721 175.375 176.094 0.003 0.000 1.168 203 V CA -0.694 61.616 62.300 0.017 0.000 1.024 203 V CB 1.669 33.520 31.823 0.045 0.000 1.211 203 V HN 0.537 nan 8.190 nan 0.000 0.461 204 Q N 0.488 120.294 119.800 0.009 0.000 2.887 204 Q HA 0.489 4.828 4.340 -0.001 0.000 0.211 204 Q C -2.280 173.704 176.000 -0.026 0.000 0.879 204 Q CA -0.426 55.372 55.803 -0.009 0.000 1.210 204 Q CB 1.156 29.881 28.738 -0.021 0.000 1.663 204 Q HN 0.937 nan 8.270 nan 0.000 0.582 205 L N 0.372 121.570 121.223 -0.043 0.000 2.277 205 L HA 0.791 5.130 4.340 -0.001 0.000 0.254 205 L C -0.240 176.404 176.870 -0.376 0.000 1.044 205 L CA -1.166 53.547 54.840 -0.211 0.000 0.842 205 L CB 2.244 44.155 42.059 -0.246 0.000 1.422 205 L HN 0.401 nan 8.230 nan 0.000 0.422 206 T N -0.151 114.026 114.554 -0.628 0.000 2.940 206 T HA 0.818 5.167 4.350 -0.001 0.000 0.288 206 T C -1.184 172.922 174.700 -0.991 0.000 1.033 206 T CA -0.287 61.508 62.100 -0.509 0.000 1.033 206 T CB 1.496 70.219 68.868 -0.242 0.000 1.079 206 T HN 0.278 nan 8.240 nan 0.000 0.496 207 F N -0.032 119.974 119.950 0.094 0.000 2.678 207 F HA 0.606 5.132 4.527 -0.001 0.000 0.308 207 F C -0.304 175.554 175.800 0.097 0.000 1.118 207 F CA -1.426 56.639 58.000 0.109 0.000 0.959 207 F CB 1.309 40.393 39.000 0.140 0.000 1.305 207 F HN 0.654 nan 8.300 nan 0.000 0.443 208 A N 2.496 125.509 122.820 0.321 0.000 2.302 208 A HA 0.546 4.865 4.320 -0.001 0.000 0.295 208 A C 0.803 178.476 177.584 0.148 0.000 1.235 208 A CA -0.337 51.832 52.037 0.219 0.000 0.876 208 A CB 0.172 19.349 19.000 0.295 0.000 1.133 208 A HN 0.951 nan 8.150 nan 0.000 0.533 209 L N 2.095 123.349 121.223 0.050 0.000 2.127 209 L HA -0.197 4.142 4.340 -0.001 0.000 0.211 209 L C 2.781 179.561 176.870 -0.151 0.000 1.089 209 L CA 1.668 56.471 54.840 -0.061 0.000 0.757 209 L CB -0.330 41.669 42.059 -0.100 0.000 0.899 209 L HN 0.955 nan 8.230 nan 0.000 0.434 210 R N -0.491 119.925 120.500 -0.140 0.000 2.096 210 R HA -0.242 4.098 4.340 -0.001 0.000 0.240 210 R C 2.296 178.426 176.300 -0.283 0.000 1.139 210 R CA 2.013 57.953 56.100 -0.266 0.000 0.952 210 R CB -0.389 29.761 30.300 -0.250 0.000 0.854 210 R HN 0.265 nan 8.270 nan 0.000 0.436 211 Y N 0.596 120.855 120.300 -0.069 0.000 2.373 211 Y HA -0.072 4.477 4.550 -0.001 0.000 0.293 211 Y C 2.129 177.602 175.900 -0.713 0.000 1.129 211 Y CA 0.963 58.986 58.100 -0.129 0.000 1.226 211 Y CB -0.027 38.388 38.460 -0.074 0.000 1.000 211 Y HN 0.053 nan 8.280 nan 0.000 0.549 212 L N -0.394 120.560 121.223 -0.448 0.000 2.044 212 L HA -0.202 4.137 4.340 -0.001 0.000 0.205 212 L C 1.438 178.055 176.870 -0.421 0.000 1.075 212 L CA 1.019 55.520 54.840 -0.565 0.000 0.747 212 L CB -0.480 41.450 42.059 -0.215 0.000 0.903 212 L HN 0.162 nan 8.230 nan 0.000 0.435 213 N N -0.431 118.047 118.700 -0.369 0.000 2.627 213 N HA -0.099 4.640 4.740 -0.001 0.000 0.196 213 N C 1.108 176.416 175.510 -0.335 0.000 1.268 213 N CA 0.781 53.620 53.050 -0.351 0.000 0.904 213 N CB 0.066 38.317 38.487 -0.395 0.000 1.016 213 N HN 0.229 nan 8.380 nan 0.000 0.448 214 F N -0.743 119.044 119.950 -0.272 0.000 2.559 214 F HA 0.195 4.722 4.527 -0.000 0.000 0.286 214 F C 1.509 177.292 175.800 -0.028 0.000 1.108 214 F CA -0.152 57.773 58.000 -0.125 0.000 1.436 214 F CB -0.063 38.888 39.000 -0.082 0.000 1.130 214 F HN -0.117 nan 8.300 nan 0.000 0.584 215 F N 0.475 120.368 119.950 -0.096 0.000 2.206 215 F HA -0.099 4.428 4.527 0.001 0.000 0.298 215 F C 2.789 178.346 175.800 -0.404 0.000 1.090 215 F CA 1.379 58.985 58.000 -0.657 0.000 1.323 215 F CB -2.139 36.527 39.000 -0.557 0.000 1.028 215 F HN -0.016 nan 8.300 nan 0.000 0.492 216 T N -1.683 112.897 114.554 0.044 0.000 2.897 216 T HA -0.207 4.142 4.350 -0.001 0.000 0.271 216 T C 1.697 176.346 174.700 -0.083 0.000 1.084 216 T CA 1.026 63.147 62.100 0.036 0.000 1.123 216 T CB -0.571 68.278 68.868 -0.031 0.000 0.865 216 T HN 0.236 nan 8.240 nan 0.000 0.496 217 K N 1.180 121.541 120.400 -0.064 0.000 2.520 217 K HA 0.138 4.457 4.320 -0.001 0.000 0.197 217 K C 2.067 178.609 176.600 -0.096 0.000 1.043 217 K CA 0.809 57.071 56.287 -0.041 0.000 0.944 217 K CB -0.244 32.284 32.500 0.048 0.000 0.770 217 K HN 0.565 nan 8.250 nan 0.000 0.480 218 A N 0.408 123.070 122.820 -0.264 0.000 2.275 218 A HA 0.030 4.349 4.320 -0.001 0.000 0.212 218 A C 1.813 179.068 177.584 -0.548 0.000 1.201 218 A CA 0.344 52.137 52.037 -0.405 0.000 0.843 218 A CB -0.130 18.545 19.000 -0.541 0.000 0.873 218 A HN 0.089 nan 8.150 nan 0.000 0.492 219 T N 1.868 116.212 114.554 -0.351 0.000 2.720 219 T HA -0.094 4.255 4.350 -0.001 0.000 0.268 219 T C -0.332 174.367 174.700 -0.002 0.000 1.037 219 T CA 1.907 63.966 62.100 -0.069 0.000 1.144 219 T CB -0.881 68.022 68.868 0.059 0.000 0.864 219 T HN 0.515 nan 8.240 nan 0.000 0.444 220 P HA 0.035 nan 4.420 nan 0.000 0.231 220 P C 1.299 178.605 177.300 0.010 0.000 1.158 220 P CA 0.710 63.810 63.100 -0.001 0.000 0.763 220 P CB -0.227 31.466 31.700 -0.011 0.000 0.805 221 L N -1.427 119.797 121.223 0.002 0.000 2.270 221 L HA 0.071 4.411 4.340 -0.001 0.000 0.210 221 L C 1.258 178.177 176.870 0.082 0.000 1.104 221 L CA 0.726 55.585 54.840 0.031 0.000 0.804 221 L CB -0.027 42.043 42.059 0.019 0.000 0.937 221 L HN 0.031 nan 8.230 nan 0.000 0.450 222 S N -1.827 113.956 115.700 0.138 0.000 2.536 222 S HA 0.189 4.659 4.470 -0.001 0.000 0.271 222 S C 0.733 175.415 174.600 0.137 0.000 1.134 222 S CA -0.356 57.934 58.200 0.149 0.000 0.897 222 S CB 1.728 65.053 63.200 0.209 0.000 1.094 222 S HN 0.173 nan 8.310 nan 0.000 0.473 223 S N 2.066 117.816 115.700 0.083 0.000 2.603 223 S HA 0.162 4.631 4.470 -0.001 0.000 0.229 223 S C 0.716 175.351 174.600 0.058 0.000 0.972 223 S CA 0.642 58.881 58.200 0.064 0.000 0.935 223 S CB -0.326 62.898 63.200 0.039 0.000 0.769 223 S HN 0.899 nan 8.310 nan 0.000 0.536 224 T N 0.067 114.654 114.554 0.056 0.000 2.993 224 T HA 0.545 4.894 4.350 -0.001 0.000 0.312 224 T C -1.352 173.300 174.700 -0.079 0.000 1.115 224 T CA -0.545 61.554 62.100 -0.001 0.000 1.027 224 T CB 1.819 70.675 68.868 -0.020 0.000 1.116 224 T HN 0.156 nan 8.240 nan 0.000 0.464 225 V N 3.764 123.557 119.914 -0.202 0.000 2.815 225 V HA 0.914 5.033 4.120 -0.001 0.000 0.314 225 V C -0.351 175.488 176.094 -0.424 0.000 1.064 225 V CA -0.158 61.830 62.300 -0.521 0.000 0.952 225 V CB 2.173 33.509 31.823 -0.812 0.000 1.020 225 V HN 1.097 nan 8.190 nan 0.000 0.439 226 T N 6.689 120.961 114.554 -0.470 0.000 2.841 226 T HA 0.588 4.937 4.350 -0.001 0.000 0.285 226 T C -1.076 173.368 174.700 -0.428 0.000 0.991 226 T CA -0.524 61.356 62.100 -0.367 0.000 0.966 226 T CB 0.738 69.451 68.868 -0.259 0.000 0.962 226 T HN 0.612 nan 8.240 nan 0.000 0.438 227 L N 3.988 124.977 121.223 -0.391 0.000 2.282 227 L HA 0.597 4.936 4.340 -0.001 0.000 0.288 227 L C 0.108 176.782 176.870 -0.327 0.000 1.033 227 L CA -0.796 53.811 54.840 -0.388 0.000 0.807 227 L CB 1.789 43.641 42.059 -0.344 0.000 1.209 227 L HN 0.576 nan 8.230 nan 0.000 0.423 228 S N 5.776 121.216 115.700 -0.433 0.000 2.596 228 S HA 0.742 5.211 4.470 -0.001 0.000 0.318 228 S C -0.349 173.897 174.600 -0.589 0.000 1.097 228 S CA -0.742 57.118 58.200 -0.567 0.000 1.080 228 S CB 1.433 64.081 63.200 -0.920 0.000 0.991 228 S HN 0.630 nan 8.310 nan 0.000 0.471 229 M N 0.883 120.356 119.600 -0.212 0.000 2.618 229 M HA 0.829 5.308 4.480 -0.001 0.000 0.281 229 M C -1.416 175.045 176.300 0.269 0.000 1.267 229 M CA -0.601 54.735 55.300 0.059 0.000 0.845 229 M CB 1.997 34.660 32.600 0.105 0.000 1.732 229 M HN 0.367 nan 8.290 nan 0.000 0.461 230 S N 0.416 116.291 115.700 0.292 0.000 2.543 230 S HA 0.706 5.175 4.470 -0.001 0.000 0.274 230 S C -0.868 173.826 174.600 0.157 0.000 1.149 230 S CA -0.546 57.777 58.200 0.206 0.000 0.866 230 S CB 1.840 65.153 63.200 0.190 0.000 1.111 230 S HN 1.062 nan 8.310 nan 0.000 0.457 231 A N 1.531 124.408 122.820 0.095 0.000 2.565 231 A HA 0.401 4.720 4.320 -0.001 0.000 0.237 231 A C 0.791 178.415 177.584 0.067 0.000 1.053 231 A CA 0.647 52.724 52.037 0.068 0.000 0.755 231 A CB -0.451 18.571 19.000 0.037 0.000 0.980 231 A HN 0.965 nan 8.150 nan 0.000 0.506 232 D N -0.808 119.628 120.400 0.060 0.000 2.880 232 D HA -0.163 4.476 4.640 -0.001 0.000 0.198 232 D C -0.030 176.321 176.300 0.085 0.000 1.059 232 D CA 1.662 55.695 54.000 0.055 0.000 1.019 232 D CB -1.386 39.435 40.800 0.034 0.000 1.112 232 D HN 0.388 nan 8.370 nan 0.000 0.424 233 V N 0.737 120.728 119.914 0.128 0.000 2.769 233 V HA 0.397 4.516 4.120 -0.001 0.000 0.312 233 V C -1.965 174.276 176.094 0.244 0.000 1.058 233 V CA -1.421 60.979 62.300 0.167 0.000 0.952 233 V CB 1.841 33.768 31.823 0.173 0.000 1.019 233 V HN -0.198 nan 8.190 nan 0.000 0.445 234 P HA 0.135 nan 4.420 nan 0.000 0.267 234 P C -0.704 176.765 177.300 0.282 0.000 1.200 234 P CA -0.195 63.084 63.100 0.299 0.000 0.772 234 P CB 0.409 32.278 31.700 0.282 0.000 0.855 235 L N 3.875 125.216 121.223 0.197 0.000 2.371 235 L HA 0.348 4.687 4.340 -0.001 0.000 0.272 235 L C -0.950 175.794 176.870 -0.209 0.000 1.124 235 L CA -0.068 54.725 54.840 -0.079 0.000 0.816 235 L CB 0.767 42.515 42.059 -0.519 0.000 1.129 235 L HN 0.050 nan 8.230 nan 0.000 0.448 236 V N 5.526 125.199 119.914 -0.403 0.000 2.448 236 V HA 0.443 4.562 4.120 -0.001 0.000 0.295 236 V C -0.415 175.370 176.094 -0.515 0.000 1.025 236 V CA -0.697 61.229 62.300 -0.623 0.000 0.859 236 V CB 1.550 32.924 31.823 -0.749 0.000 0.988 236 V HN 0.550 nan 8.190 nan 0.000 0.431 237 V N 4.268 123.912 119.914 -0.450 0.000 2.313 237 V HA 0.413 4.533 4.120 -0.001 0.000 0.278 237 V C 0.035 175.953 176.094 -0.294 0.000 1.017 237 V CA -0.429 61.651 62.300 -0.368 0.000 0.823 237 V CB 1.373 33.091 31.823 -0.176 0.000 1.010 237 V HN 0.956 nan 8.190 nan 0.000 0.443 238 E N 3.999 123.973 120.200 -0.376 0.000 2.151 238 E HA 0.443 4.792 4.350 -0.001 0.000 0.275 238 E C -1.766 174.662 176.600 -0.287 0.000 0.936 238 E CA -0.666 55.582 56.400 -0.252 0.000 0.777 238 E CB 1.276 30.814 29.700 -0.271 0.000 1.108 238 E HN 0.646 nan 8.360 nan 0.000 0.401 239 Y N 2.364 122.669 120.300 0.008 0.000 2.575 239 Y HA 0.265 4.813 4.550 -0.002 0.000 0.326 239 Y C 0.722 176.659 175.900 0.061 0.000 0.979 239 Y CA -0.518 57.608 58.100 0.043 0.000 1.286 239 Y CB 1.210 39.732 38.460 0.105 0.000 1.093 239 Y HN 0.495 nan 8.280 nan 0.000 0.501 240 K N 3.850 124.334 120.400 0.141 0.000 2.401 240 K HA 0.382 4.702 4.320 -0.001 0.000 0.278 240 K C -0.371 176.312 176.600 0.138 0.000 1.018 240 K CA -0.093 56.279 56.287 0.141 0.000 0.981 240 K CB 0.003 32.547 32.500 0.074 0.000 0.933 240 K HN 0.781 nan 8.250 nan 0.000 0.477 241 I N 2.872 123.513 120.570 0.118 0.000 2.307 241 I HA 0.402 4.571 4.170 -0.001 0.000 0.289 241 I C 1.323 177.460 176.117 0.034 0.000 1.021 241 I CA 0.085 61.425 61.300 0.067 0.000 1.224 241 I CB 0.576 38.597 38.000 0.035 0.000 1.376 241 I HN 1.116 nan 8.210 nan 0.000 0.470 242 A N 6.312 129.147 122.820 0.026 0.000 5.468 242 A HA -0.331 3.988 4.320 -0.001 0.000 0.338 242 A C 0.657 178.250 177.584 0.015 0.000 1.722 242 A CA 2.071 54.113 52.037 0.008 0.000 0.740 242 A CB -1.080 17.908 19.000 -0.019 0.000 1.424 242 A HN 0.915 nan 8.150 nan 0.000 0.408 243 D N -1.437 118.965 120.400 0.003 0.000 2.538 243 D HA 0.383 5.022 4.640 -0.001 0.000 0.231 243 D C 0.783 177.089 176.300 0.009 0.000 1.229 243 D CA 0.581 54.589 54.000 0.013 0.000 0.828 243 D CB -0.264 40.542 40.800 0.011 0.000 1.035 243 D HN 0.775 nan 8.370 nan 0.000 0.495 244 M N -2.335 117.262 119.600 -0.005 0.000 2.337 244 M HA 0.564 5.043 4.480 -0.001 0.000 0.256 244 M C 0.698 176.990 176.300 -0.013 0.000 1.075 244 M CA 0.033 55.326 55.300 -0.011 0.000 1.024 244 M CB 1.170 33.736 32.600 -0.057 0.000 1.429 244 M HN -0.030 nan 8.290 nan 0.000 0.497 245 G N 0.143 108.935 108.800 -0.014 0.000 2.498 245 G HA2 0.466 4.426 3.960 -0.001 0.000 0.181 245 G HA3 0.466 4.426 3.960 -0.001 0.000 0.181 245 G C -1.606 173.280 174.900 -0.024 0.000 1.169 245 G CA -0.197 44.848 45.100 -0.092 0.000 0.992 245 G HN 0.821 nan 8.290 nan 0.000 0.490 246 H N -2.168 116.915 119.070 0.020 0.000 2.894 246 H HA 0.728 5.282 4.556 -0.002 0.000 0.282 246 H C -2.049 173.283 175.328 0.007 0.000 1.448 246 H CA -0.784 55.278 56.048 0.024 0.000 1.158 246 H CB 1.262 31.030 29.762 0.011 0.000 1.818 246 H HN 1.376 nan 8.280 nan 0.000 0.493 247 L N 0.790 122.166 121.223 0.256 0.000 2.482 247 L HA 0.574 4.913 4.340 -0.001 0.000 0.269 247 L C -1.448 175.474 176.870 0.087 0.000 0.967 247 L CA -0.432 54.468 54.840 0.100 0.000 0.851 247 L CB 1.767 43.847 42.059 0.035 0.000 1.242 247 L HN 0.772 nan 8.230 nan 0.000 0.404 248 K N 4.781 125.151 120.400 -0.050 0.000 2.207 248 K HA 0.586 4.905 4.320 -0.001 0.000 0.255 248 K C -1.665 174.696 176.600 -0.398 0.000 0.941 248 K CA -0.522 55.664 56.287 -0.169 0.000 0.825 248 K CB 1.972 34.389 32.500 -0.137 0.000 1.119 248 K HN 0.457 nan 8.250 nan 0.000 0.430 249 Y N 1.234 121.250 120.300 -0.473 0.000 2.376 249 Y HA 0.337 4.888 4.550 0.002 0.000 0.340 249 Y C -0.826 174.621 175.900 -0.755 0.000 0.965 249 Y CA -0.833 56.848 58.100 -0.698 0.000 1.078 249 Y CB 1.344 38.968 38.460 -1.392 0.000 1.193 249 Y HN 0.423 nan 8.280 nan 0.000 0.452 250 Y N 3.255 123.424 120.300 -0.218 0.000 2.393 250 Y HA 0.605 5.154 4.550 -0.000 0.000 0.341 250 Y C -0.903 175.040 175.900 0.073 0.000 0.988 250 Y CA -1.113 56.946 58.100 -0.068 0.000 1.078 250 Y CB 1.812 40.254 38.460 -0.030 0.000 1.203 250 Y HN 0.437 nan 8.280 nan 0.000 0.453 251 L N 2.747 124.130 121.223 0.266 0.000 2.385 251 L HA 0.872 5.212 4.340 -0.001 0.000 0.273 251 L C -0.642 176.412 176.870 0.306 0.000 0.990 251 L CA -0.936 54.092 54.840 0.314 0.000 0.821 251 L CB 1.573 43.849 42.059 0.362 0.000 1.279 251 L HN 0.698 nan 8.230 nan 0.000 0.412 252 A N 6.586 129.545 122.820 0.231 0.000 2.404 252 A HA 0.636 4.956 4.320 -0.001 0.000 0.273 252 A C -2.281 175.463 177.584 0.267 0.000 1.144 252 A CA -0.982 51.181 52.037 0.210 0.000 0.806 252 A CB -0.799 18.265 19.000 0.106 0.000 1.080 252 A HN 0.676 nan 8.150 nan 0.000 0.509 253 P HA 0.146 nan 4.420 nan 0.000 0.273 253 P C -0.266 177.022 177.300 -0.020 0.000 1.258 253 P CA 0.129 63.255 63.100 0.042 0.000 0.802 253 P CB 0.415 32.113 31.700 -0.003 0.000 1.040 254 K N -0.063 120.256 120.400 -0.136 0.000 2.395 254 K HA 0.737 5.056 4.320 -0.001 0.000 0.247 254 K C -0.704 175.852 176.600 -0.074 0.000 0.973 254 K CA -0.669 55.579 56.287 -0.065 0.000 0.828 254 K CB 1.996 34.465 32.500 -0.050 0.000 1.272 254 K HN 0.277 nan 8.250 nan 0.000 0.439 255 I N 0.000 120.549 120.570 -0.035 0.000 2.984 255 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 255 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 255 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494