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 2d3b_1_J DATA FIRST_RESID 3 DATA SEQUENCE CLTDLVNLNL SDTTEKIIAE YIWIGGSGMD LRSKARTLPG PVTDPSKLPK DATA SEQUENCE WNYDGSSTGQ APGEDSEVIL YPQAIFKDPF RRGNNILVMC DCYTPAGEPI DATA SEQUENCE PTNKRYSAAK IFSSPEVAAE EPWYGIEQEY TLLQKDTNWP LGWPIGGFPG DATA SEQUENCE PQGPYYCGIG AEKSFGRDIV DAHYKACLYA GINISGINGE VMPGQWEFQV DATA SEQUENCE GPSVGISSGD QVWVARYILE RITEIAGVVV TFDPKPIPGD WNGAGAHTNY DATA SEQUENCE STESMRKEGG YEVIKAAIEK LKLRHKEHIA AYGEGNERRL TGRHETADIN DATA SEQUENCE TFSWGVANRG ASVRVGRETE QNGKGYFEDR RPASNMDPYV VTSMIAETTI DATA SEQUENCE VWK 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.990 174.990 0.000 0.000 1.270 3 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 3 C CB 0.000 27.739 27.740 -0.001 0.000 2.134 4 L N 2.243 123.465 121.223 -0.001 0.000 2.162 4 L HA 0.147 4.487 4.340 0.001 0.000 0.205 4 L C 2.743 179.613 176.870 0.000 0.000 1.086 4 L CA 2.906 57.746 54.840 -0.001 0.000 0.778 4 L CB -0.408 41.649 42.059 -0.003 0.000 0.928 4 L HN 0.910 nan 8.230 nan 0.000 0.446 5 T N -5.039 109.515 114.554 -0.000 0.000 3.118 5 T HA -0.068 4.282 4.350 0.001 0.000 0.260 5 T C 1.400 176.101 174.700 0.002 0.000 1.139 5 T CA 0.726 62.827 62.100 0.001 0.000 1.085 5 T CB -0.402 68.466 68.868 -0.001 0.000 0.934 5 T HN 0.212 nan 8.240 nan 0.000 0.518 6 D N 1.260 121.662 120.400 0.002 0.000 2.183 6 D HA 0.099 4.739 4.640 0.001 0.000 0.203 6 D C 1.950 178.253 176.300 0.006 0.000 0.969 6 D CA 0.675 54.676 54.000 0.003 0.000 0.842 6 D CB 0.028 40.829 40.800 0.002 0.000 0.957 6 D HN 0.415 nan 8.370 nan 0.000 0.484 7 L N 0.072 121.299 121.223 0.007 0.000 2.168 7 L HA -0.030 4.310 4.340 0.001 0.000 0.203 7 L C 2.446 179.324 176.870 0.014 0.000 1.078 7 L CA 0.271 55.117 54.840 0.010 0.000 0.780 7 L CB -0.167 41.898 42.059 0.009 0.000 0.939 7 L HN -0.139 nan 8.230 nan 0.000 0.451 8 V N 0.171 120.093 119.914 0.013 0.000 2.490 8 V HA -0.220 3.900 4.120 0.001 0.000 0.250 8 V C 1.421 177.529 176.094 0.023 0.000 1.061 8 V CA 1.498 63.810 62.300 0.020 0.000 1.064 8 V CB -0.560 31.273 31.823 0.017 0.000 0.670 8 V HN 0.495 nan 8.190 nan 0.000 0.461 9 N N -0.228 118.481 118.700 0.016 0.000 2.235 9 N HA 0.241 4.982 4.740 0.001 0.000 0.209 9 N C 0.264 175.781 175.510 0.013 0.000 1.122 9 N CA -0.026 53.031 53.050 0.012 0.000 0.845 9 N CB 0.252 38.740 38.487 0.003 0.000 1.004 9 N HN 0.382 nan 8.380 nan 0.000 0.499 10 L N 1.277 122.509 121.223 0.016 0.000 2.559 10 L HA -0.031 4.309 4.340 0.001 0.000 0.282 10 L C 0.820 177.702 176.870 0.019 0.000 1.232 10 L CA 0.268 55.117 54.840 0.015 0.000 0.885 10 L CB 0.268 42.337 42.059 0.017 0.000 1.131 10 L HN 0.016 nan 8.230 nan 0.000 0.498 11 N N 3.447 122.157 118.700 0.016 0.000 2.406 11 N HA 0.145 4.885 4.740 0.001 0.000 0.251 11 N C 0.644 176.165 175.510 0.019 0.000 1.069 11 N CA -0.017 53.044 53.050 0.019 0.000 0.947 11 N CB 1.134 39.630 38.487 0.016 0.000 1.111 11 N HN 0.539 nan 8.380 nan 0.000 0.497 12 L N 1.701 122.938 121.223 0.023 0.000 2.313 12 L HA -0.038 4.302 4.340 0.001 0.000 0.214 12 L C 1.876 178.757 176.870 0.018 0.000 1.119 12 L CA 0.371 55.223 54.840 0.021 0.000 0.809 12 L CB -0.086 41.989 42.059 0.026 0.000 0.933 12 L HN 0.458 nan 8.230 nan 0.000 0.449 13 S N 0.155 115.866 115.700 0.019 0.000 2.402 13 S HA -0.189 4.281 4.470 0.001 0.000 0.233 13 S C 1.267 175.874 174.600 0.011 0.000 1.030 13 S CA 1.480 59.689 58.200 0.015 0.000 1.003 13 S CB -0.277 62.933 63.200 0.017 0.000 0.813 13 S HN 0.485 nan 8.310 nan 0.000 0.477 14 D N 0.615 121.021 120.400 0.011 0.000 2.312 14 D HA 0.015 4.655 4.640 0.001 0.000 0.211 14 D C 1.604 177.908 176.300 0.007 0.000 0.964 14 D CA 1.025 55.030 54.000 0.008 0.000 0.877 14 D CB -0.226 40.578 40.800 0.008 0.000 0.924 14 D HN 0.447 nan 8.370 nan 0.000 0.515 15 T N -1.843 112.716 114.554 0.008 0.000 3.098 15 T HA 0.111 4.461 4.350 0.001 0.000 0.246 15 T C 1.101 175.805 174.700 0.006 0.000 0.983 15 T CA 0.472 62.576 62.100 0.007 0.000 1.094 15 T CB 0.654 69.527 68.868 0.008 0.000 1.035 15 T HN 0.264 nan 8.240 nan 0.000 0.456 16 T N -0.392 114.167 114.554 0.008 0.000 2.778 16 T HA 0.482 4.832 4.350 0.001 0.000 0.293 16 T C -0.122 174.581 174.700 0.006 0.000 1.144 16 T CA -0.715 61.388 62.100 0.006 0.000 1.010 16 T CB 2.140 71.011 68.868 0.005 0.000 1.325 16 T HN -0.017 nan 8.240 nan 0.000 0.515 17 E N -0.045 120.157 120.200 0.003 0.000 2.385 17 E HA 0.116 4.467 4.350 0.001 0.000 0.194 17 E C 0.329 176.932 176.600 0.004 0.000 1.013 17 E CA 0.049 56.451 56.400 0.003 0.000 0.866 17 E CB 0.169 29.868 29.700 -0.001 0.000 0.832 17 E HN 0.439 nan 8.360 nan 0.000 0.500 18 K N 0.823 121.226 120.400 0.004 0.000 2.455 18 K HA 0.076 4.396 4.320 0.001 0.000 0.269 18 K C -0.382 176.225 176.600 0.012 0.000 0.972 18 K CA 0.350 56.639 56.287 0.004 0.000 0.938 18 K CB 0.462 32.963 32.500 0.002 0.000 0.931 18 K HN -0.122 nan 8.250 nan 0.000 0.507 19 I N 1.654 122.232 120.570 0.012 0.000 2.828 19 I HA 0.329 4.499 4.170 0.001 0.000 0.302 19 I C -0.898 175.238 176.117 0.032 0.000 1.101 19 I CA -0.522 60.793 61.300 0.025 0.000 1.031 19 I CB 1.951 39.965 38.000 0.022 0.000 1.231 19 I HN 0.407 nan 8.210 nan 0.000 0.427 20 I N 4.921 125.524 120.570 0.055 0.000 2.339 20 I HA 0.624 4.794 4.170 0.001 0.000 0.290 20 I C -0.179 176.003 176.117 0.109 0.000 0.994 20 I CA -0.493 60.852 61.300 0.075 0.000 1.191 20 I CB 1.468 39.519 38.000 0.085 0.000 1.343 20 I HN 0.598 nan 8.210 nan 0.000 0.458 21 A N 5.054 127.953 122.820 0.132 0.000 2.288 21 A HA 0.572 4.893 4.320 0.001 0.000 0.320 21 A C -0.395 177.385 177.584 0.325 0.000 1.217 21 A CA -0.457 51.708 52.037 0.213 0.000 0.840 21 A CB 0.844 20.004 19.000 0.268 0.000 1.179 21 A HN 0.681 nan 8.150 nan 0.000 0.504 22 E N 2.154 122.536 120.200 0.303 0.000 2.035 22 E HA 0.413 4.763 4.350 0.001 0.000 0.271 22 E C -1.685 175.131 176.600 0.360 0.000 0.953 22 E CA -0.195 56.403 56.400 0.330 0.000 0.777 22 E CB 0.049 29.889 29.700 0.233 0.000 1.104 22 E HN 0.485 nan 8.360 nan 0.000 0.408 23 Y N 4.259 124.729 120.300 0.283 0.000 2.436 23 Y HA 0.262 4.812 4.550 0.000 0.000 0.343 23 Y C 0.229 176.299 175.900 0.285 0.000 1.008 23 Y CA -0.419 57.879 58.100 0.329 0.000 1.241 23 Y CB 0.363 39.148 38.460 0.541 0.000 1.153 23 Y HN 0.459 nan 8.280 nan 0.000 0.521 24 I N 4.654 125.348 120.570 0.207 0.000 2.392 24 I HA 0.341 4.511 4.170 0.001 0.000 0.295 24 I C -0.538 175.699 176.117 0.202 0.000 0.985 24 I CA -0.607 60.679 61.300 -0.024 0.000 1.221 24 I CB 0.923 38.717 38.000 -0.343 0.000 1.366 24 I HN 0.719 nan 8.210 nan 0.000 0.467 25 W N 5.604 126.819 121.300 -0.141 0.000 3.038 25 W HA 0.806 5.466 4.660 0.000 0.000 0.347 25 W C -2.032 174.339 176.519 -0.246 0.000 1.219 25 W CA -1.043 56.198 57.345 -0.174 0.000 1.142 25 W CB 0.411 29.774 29.460 -0.162 0.000 1.484 25 W HN 0.074 nan 8.180 nan 0.000 0.586 26 I N 2.399 122.918 120.570 -0.086 0.000 2.392 26 I HA 0.628 4.798 4.170 0.001 0.000 0.295 26 I C 0.860 176.956 176.117 -0.035 0.000 0.985 26 I CA -0.491 60.642 61.300 -0.278 0.000 1.221 26 I CB 1.322 39.035 38.000 -0.477 0.000 1.366 26 I HN 0.733 nan 8.210 nan 0.000 0.467 27 G N 2.805 111.539 108.800 -0.111 0.000 2.583 27 G HA2 0.393 4.353 3.960 0.001 0.000 0.280 27 G HA3 0.393 4.353 3.960 0.001 0.000 0.280 27 G C 0.996 175.919 174.900 0.038 0.000 1.376 27 G CA -0.073 45.039 45.100 0.021 0.000 1.043 27 G HN 0.758 nan 8.290 nan 0.000 0.538 28 G N -0.426 108.412 108.800 0.064 0.000 2.442 28 G HA2 -0.215 3.746 3.960 0.001 0.000 0.219 28 G HA3 -0.215 3.746 3.960 0.001 0.000 0.219 28 G C 2.092 177.012 174.900 0.034 0.000 1.141 28 G CA 2.069 47.202 45.100 0.054 0.000 0.763 28 G HN 1.061 nan 8.290 nan 0.000 0.554 29 S N -0.194 115.523 115.700 0.028 0.000 2.481 29 S HA 0.281 4.751 4.470 0.001 0.000 0.231 29 S C 2.062 176.688 174.600 0.043 0.000 0.996 29 S CA 1.120 59.340 58.200 0.034 0.000 0.942 29 S CB -0.329 62.892 63.200 0.035 0.000 0.768 29 S HN 1.658 nan 8.310 nan 0.000 0.520 30 G N 0.344 109.162 108.800 0.029 0.000 2.179 30 G HA2 -0.216 3.745 3.960 0.001 0.000 0.260 30 G HA3 -0.216 3.745 3.960 0.001 0.000 0.260 30 G C 0.522 175.482 174.900 0.100 0.000 0.977 30 G CA 0.622 45.746 45.100 0.041 0.000 0.641 30 G HN 0.500 nan 8.290 nan 0.000 0.533 31 M N 1.158 120.816 119.600 0.096 0.000 2.241 31 M HA 0.222 4.703 4.480 0.001 0.000 0.374 31 M C -0.301 176.078 176.300 0.133 0.000 0.922 31 M CA 0.224 55.632 55.300 0.180 0.000 1.031 31 M CB 0.491 33.178 32.600 0.146 0.000 1.864 31 M HN 0.456 nan 8.290 nan 0.000 0.636 32 D N 1.443 121.861 120.400 0.030 0.000 2.381 32 D HA 0.354 4.994 4.640 0.001 0.000 0.235 32 D C -0.556 175.673 176.300 -0.117 0.000 1.068 32 D CA -0.297 53.695 54.000 -0.013 0.000 0.832 32 D CB 1.708 42.490 40.800 -0.030 0.000 1.101 32 D HN 0.150 nan 8.370 nan 0.000 0.515 33 L N 2.139 123.316 121.223 -0.077 0.000 2.371 33 L HA 0.387 4.727 4.340 0.001 0.000 0.272 33 L C 0.793 177.484 176.870 -0.298 0.000 1.124 33 L CA -0.407 54.335 54.840 -0.163 0.000 0.816 33 L CB 0.662 42.763 42.059 0.069 0.000 1.129 33 L HN 0.199 nan 8.230 nan 0.000 0.448 34 R N 1.887 121.996 120.500 -0.651 0.000 2.725 34 R HA 0.671 5.012 4.340 0.001 0.000 0.277 34 R C -1.117 174.506 176.300 -1.130 0.000 0.987 34 R CA -0.707 54.830 56.100 -0.939 0.000 0.901 34 R CB 2.172 31.590 30.300 -1.471 0.000 1.207 34 R HN 0.738 nan 8.270 nan 0.000 0.463 35 S N 0.593 115.893 115.700 -0.667 0.000 2.556 35 S HA 0.729 5.200 4.470 0.001 0.000 0.271 35 S C -1.117 173.479 174.600 -0.006 0.000 1.135 35 S CA -0.960 57.065 58.200 -0.291 0.000 0.858 35 S CB 2.616 65.787 63.200 -0.048 0.000 1.114 35 S HN 0.662 nan 8.310 nan 0.000 0.468 36 K N 0.261 120.818 120.400 0.263 0.000 2.533 36 K HA 0.892 5.213 4.320 0.001 0.000 0.272 36 K C -1.207 175.651 176.600 0.430 0.000 0.985 36 K CA -1.202 55.252 56.287 0.278 0.000 0.876 36 K CB 1.775 34.397 32.500 0.203 0.000 1.452 36 K HN 0.944 nan 8.250 nan 0.000 0.439 37 A N 1.278 124.329 122.820 0.386 0.000 2.374 37 A HA 0.767 5.088 4.320 0.001 0.000 0.317 37 A C -1.002 176.735 177.584 0.256 0.000 1.094 37 A CA -1.007 51.232 52.037 0.337 0.000 0.765 37 A CB 1.112 20.245 19.000 0.221 0.000 1.268 37 A HN 0.871 nan 8.150 nan 0.000 0.438 38 R N 0.206 120.716 120.500 0.016 0.000 2.854 38 R HA 0.752 5.092 4.340 0.001 0.000 0.271 38 R C -1.287 174.948 176.300 -0.110 0.000 0.994 38 R CA -0.519 55.453 56.100 -0.214 0.000 0.945 38 R CB 1.299 31.076 30.300 -0.873 0.000 1.194 38 R HN 0.430 nan 8.270 nan 0.000 0.476 39 T N 2.992 117.485 114.554 -0.102 0.000 2.771 39 T HA 0.387 4.737 4.350 0.001 0.000 0.291 39 T C 0.017 174.667 174.700 -0.083 0.000 0.954 39 T CA -0.512 61.554 62.100 -0.056 0.000 1.045 39 T CB 0.526 69.375 68.868 -0.031 0.000 0.917 39 T HN 0.280 nan 8.240 nan 0.000 0.484 40 L N 4.607 125.802 121.223 -0.048 0.000 2.333 40 L HA 0.390 4.731 4.340 0.001 0.000 0.269 40 L C -1.662 175.191 176.870 -0.028 0.000 1.010 40 L CA -2.677 52.135 54.840 -0.048 0.000 0.818 40 L CB 2.280 44.323 42.059 -0.026 0.000 1.306 40 L HN 0.344 nan 8.230 nan 0.000 0.430 41 P HA 0.026 nan 4.420 nan 0.000 0.222 41 P C 0.311 177.603 177.300 -0.014 0.000 1.153 41 P CA 0.454 63.541 63.100 -0.022 0.000 0.798 41 P CB 0.413 32.098 31.700 -0.024 0.000 0.796 42 G N -1.641 107.151 108.800 -0.013 0.000 2.721 42 G HA2 0.521 4.481 3.960 0.001 0.000 0.296 42 G HA3 0.521 4.481 3.960 0.001 0.000 0.296 42 G C -3.226 171.670 174.900 -0.006 0.000 1.383 42 G CA -1.360 43.735 45.100 -0.008 0.000 0.788 42 G HN -0.304 nan 8.290 nan 0.000 0.500 43 P HA 0.414 nan 4.420 nan 0.000 0.269 43 P C -0.657 176.635 177.300 -0.014 0.000 1.215 43 P CA -0.226 62.870 63.100 -0.007 0.000 0.780 43 P CB 1.172 32.866 31.700 -0.009 0.000 0.898 44 V N 1.092 120.995 119.914 -0.018 0.000 2.808 44 V HA 0.341 4.461 4.120 0.001 0.000 0.308 44 V C 0.544 176.613 176.094 -0.041 0.000 1.099 44 V CA -0.433 61.851 62.300 -0.027 0.000 0.920 44 V CB 1.950 33.757 31.823 -0.025 0.000 1.014 44 V HN 0.618 nan 8.190 nan 0.000 0.425 45 T N -0.635 113.890 114.554 -0.049 0.000 2.959 45 T HA 0.155 4.506 4.350 0.001 0.000 0.254 45 T C 0.110 174.766 174.700 -0.074 0.000 1.003 45 T CA 0.081 62.142 62.100 -0.065 0.000 0.950 45 T CB 0.273 69.105 68.868 -0.060 0.000 1.090 45 T HN 0.656 nan 8.240 nan 0.000 0.503 46 D N 2.124 122.487 120.400 -0.061 0.000 2.349 46 D HA 0.371 5.011 4.640 0.001 0.000 0.232 46 D C -1.832 174.430 176.300 -0.062 0.000 1.071 46 D CA -2.508 51.456 54.000 -0.061 0.000 0.832 46 D CB 1.843 42.614 40.800 -0.047 0.000 1.086 46 D HN -0.198 nan 8.370 nan 0.000 0.504 47 P HA -0.205 nan 4.420 nan 0.000 0.218 47 P C 0.768 178.038 177.300 -0.052 0.000 1.152 47 P CA 1.226 64.285 63.100 -0.068 0.000 0.857 47 P CB 0.091 31.753 31.700 -0.063 0.000 0.787 48 S N -2.177 113.494 115.700 -0.048 0.000 2.593 48 S HA 0.114 4.585 4.470 0.001 0.000 0.217 48 S C 1.246 175.818 174.600 -0.047 0.000 0.966 48 S CA 0.231 58.401 58.200 -0.050 0.000 0.914 48 S CB -0.423 62.748 63.200 -0.049 0.000 0.776 48 S HN 0.203 nan 8.310 nan 0.000 0.523 49 K N 0.648 121.024 120.400 -0.041 0.000 2.372 49 K HA 0.381 4.702 4.320 0.001 0.000 0.200 49 K C -0.269 176.316 176.600 -0.025 0.000 1.022 49 K CA -0.092 56.174 56.287 -0.034 0.000 1.125 49 K CB 0.259 32.739 32.500 -0.033 0.000 0.855 49 K HN 0.352 nan 8.250 nan 0.000 0.524 50 L N 2.904 124.115 121.223 -0.020 0.000 2.334 50 L HA 0.318 4.658 4.340 0.001 0.000 0.277 50 L C -2.007 174.882 176.870 0.032 0.000 1.075 50 L CA -2.236 52.610 54.840 0.010 0.000 0.804 50 L CB 0.681 42.740 42.059 -0.000 0.000 1.174 50 L HN -0.053 nan 8.230 nan 0.000 0.438 51 P HA 0.114 nan 4.420 nan 0.000 0.271 51 P C -0.999 176.395 177.300 0.157 0.000 1.218 51 P CA -0.298 62.833 63.100 0.052 0.000 0.780 51 P CB 0.688 32.380 31.700 -0.013 0.000 0.901 52 K N 1.140 121.617 120.400 0.129 0.000 2.180 52 K HA 0.317 4.637 4.320 0.001 0.000 0.251 52 K C -0.286 176.506 176.600 0.319 0.000 1.014 52 K CA 0.056 56.485 56.287 0.238 0.000 0.913 52 K CB 0.465 33.047 32.500 0.137 0.000 1.008 52 K HN 0.478 nan 8.250 nan 0.000 0.490 53 W N 1.081 122.462 121.300 0.135 0.000 3.039 53 W HA 0.296 4.956 4.660 0.001 0.000 0.354 53 W C -1.363 175.146 176.519 -0.017 0.000 1.206 53 W CA -0.762 56.581 57.345 -0.004 0.000 1.134 53 W CB 0.947 30.294 29.460 -0.189 0.000 1.493 53 W HN 0.755 nan 8.180 nan 0.000 0.591 54 N N 0.878 119.471 118.700 -0.178 0.000 2.509 54 N HA 0.555 5.296 4.740 0.001 0.000 0.280 54 N C -1.497 173.657 175.510 -0.594 0.000 1.306 54 N CA -0.333 52.508 53.050 -0.349 0.000 0.782 54 N CB 2.911 41.252 38.487 -0.243 0.000 1.493 54 N HN 0.442 nan 8.380 nan 0.000 0.498 55 Y N -2.285 117.666 120.300 -0.582 0.000 2.715 55 Y HA 0.486 5.036 4.550 0.000 0.000 0.331 55 Y C -1.172 174.544 175.900 -0.305 0.000 1.197 55 Y CA -1.195 56.581 58.100 -0.540 0.000 1.079 55 Y CB 0.558 38.574 38.460 -0.740 0.000 1.298 55 Y HN 0.367 nan 8.280 nan 0.000 0.477 56 D N 0.677 121.118 120.400 0.069 0.000 2.453 56 D HA 0.198 4.838 4.640 0.001 0.000 0.223 56 D C 1.141 177.510 176.300 0.115 0.000 1.183 56 D CA 0.433 54.441 54.000 0.014 0.000 0.933 56 D CB 1.003 41.831 40.800 0.046 0.000 1.038 56 D HN 0.930 nan 8.370 nan 0.000 0.513 57 G N 2.274 110.986 108.800 -0.146 0.000 2.462 57 G HA2 -0.271 3.689 3.960 0.001 0.000 0.220 57 G HA3 -0.271 3.689 3.960 0.001 0.000 0.220 57 G C 1.451 176.381 174.900 0.050 0.000 1.121 57 G CA 1.032 46.101 45.100 -0.052 0.000 0.758 57 G HN 0.540 nan 8.290 nan 0.000 0.559 58 S N -0.239 115.470 115.700 0.015 0.000 2.481 58 S HA 0.065 4.535 4.470 0.001 0.000 0.231 58 S C 2.014 176.643 174.600 0.048 0.000 0.996 58 S CA 1.358 59.570 58.200 0.021 0.000 0.942 58 S CB -0.043 63.155 63.200 -0.002 0.000 0.768 58 S HN 0.117 nan 8.310 nan 0.000 0.520 59 S N 1.044 116.793 115.700 0.082 0.000 2.556 59 S HA 0.147 4.617 4.470 0.001 0.000 0.216 59 S C 1.151 175.813 174.600 0.102 0.000 0.970 59 S CA 0.491 58.740 58.200 0.082 0.000 0.912 59 S CB 0.422 63.669 63.200 0.077 0.000 0.790 59 S HN 0.888 nan 8.310 nan 0.000 0.504 60 T N -1.930 112.713 114.554 0.148 0.000 3.145 60 T HA 0.439 4.789 4.350 0.001 0.000 0.281 60 T C 1.080 175.850 174.700 0.117 0.000 1.003 60 T CA 0.261 62.451 62.100 0.149 0.000 0.901 60 T CB 0.386 69.413 68.868 0.265 0.000 1.112 60 T HN 0.326 nan 8.240 nan 0.000 0.535 61 G N 1.817 110.669 108.800 0.086 0.000 2.314 61 G HA2 -0.264 3.696 3.960 0.001 0.000 0.292 61 G HA3 -0.264 3.696 3.960 0.001 0.000 0.292 61 G C 0.241 175.175 174.900 0.057 0.000 1.059 61 G CA 0.554 45.688 45.100 0.057 0.000 0.982 61 G HN 0.607 nan 8.290 nan 0.000 0.505 62 Q N -1.472 118.367 119.800 0.066 0.000 2.126 62 Q HA 0.577 4.917 4.340 0.001 0.000 0.233 62 Q C 0.697 176.687 176.000 -0.017 0.000 0.788 62 Q CA 0.633 56.461 55.803 0.042 0.000 0.968 62 Q CB 1.356 30.159 28.738 0.108 0.000 1.163 62 Q HN 1.217 nan 8.270 nan 0.000 0.471 63 A N 1.439 124.245 122.820 -0.022 0.000 2.604 63 A HA 0.627 4.947 4.320 0.001 0.000 0.295 63 A C -2.858 174.706 177.584 -0.034 0.000 1.067 63 A CA -1.266 50.741 52.037 -0.051 0.000 0.683 63 A CB 1.072 20.013 19.000 -0.098 0.000 1.281 63 A HN -0.167 nan 8.150 nan 0.000 0.407 64 P HA 0.191 nan 4.420 nan 0.000 0.272 64 P C 1.071 178.353 177.300 -0.030 0.000 1.240 64 P CA 0.555 63.640 63.100 -0.026 0.000 0.791 64 P CB 0.621 32.306 31.700 -0.025 0.000 0.978 65 G N 1.418 110.205 108.800 -0.021 0.000 2.422 65 G HA2 -0.235 3.725 3.960 0.001 0.000 0.218 65 G HA3 -0.235 3.725 3.960 0.001 0.000 0.218 65 G C 0.967 175.850 174.900 -0.027 0.000 1.146 65 G CA 0.623 45.710 45.100 -0.021 0.000 0.769 65 G HN 0.515 nan 8.290 nan 0.000 0.547 66 E N -0.008 120.176 120.200 -0.026 0.000 2.358 66 E HA 0.097 4.448 4.350 0.001 0.000 0.195 66 E C 0.310 176.890 176.600 -0.034 0.000 1.010 66 E CA 0.661 57.045 56.400 -0.026 0.000 0.856 66 E CB 0.265 29.953 29.700 -0.021 0.000 0.795 66 E HN 0.316 nan 8.360 nan 0.000 0.504 67 D N -0.316 120.059 120.400 -0.041 0.000 2.400 67 D HA 0.115 4.755 4.640 0.001 0.000 0.272 67 D C 0.151 176.408 176.300 -0.072 0.000 1.220 67 D CA -0.140 53.828 54.000 -0.053 0.000 0.897 67 D CB 0.374 41.145 40.800 -0.049 0.000 1.134 67 D HN -0.025 nan 8.370 nan 0.000 0.507 68 S N 1.348 117.000 115.700 -0.081 0.000 2.503 68 S HA 0.135 4.605 4.470 0.001 0.000 0.215 68 S C 0.649 175.147 174.600 -0.169 0.000 1.003 68 S CA -0.147 57.993 58.200 -0.101 0.000 0.910 68 S CB 0.041 63.196 63.200 -0.075 0.000 0.790 68 S HN 0.296 nan 8.310 nan 0.000 0.514 69 E N 1.418 121.515 120.200 -0.173 0.000 2.290 69 E HA 0.424 4.774 4.350 0.001 0.000 0.277 69 E C -1.267 175.142 176.600 -0.320 0.000 1.035 69 E CA -0.295 55.960 56.400 -0.242 0.000 0.873 69 E CB 1.448 31.047 29.700 -0.167 0.000 1.029 69 E HN 0.150 nan 8.360 nan 0.000 0.419 70 V N 4.966 124.552 119.914 -0.546 0.000 2.680 70 V HA 0.336 4.456 4.120 0.001 0.000 0.309 70 V C -0.196 175.562 176.094 -0.560 0.000 1.052 70 V CA -0.903 61.031 62.300 -0.611 0.000 0.908 70 V CB 1.727 33.005 31.823 -0.907 0.000 1.001 70 V HN 0.548 nan 8.190 nan 0.000 0.431 71 I N 4.728 125.130 120.570 -0.281 0.000 2.437 71 I HA 0.471 4.642 4.170 0.001 0.000 0.298 71 I C -0.316 175.813 176.117 0.019 0.000 0.984 71 I CA -0.501 60.750 61.300 -0.082 0.000 1.214 71 I CB 1.602 39.641 38.000 0.064 0.000 1.365 71 I HN 0.393 nan 8.210 nan 0.000 0.469 72 L N 6.113 127.439 121.223 0.171 0.000 2.287 72 L HA 0.359 4.700 4.340 0.001 0.000 0.287 72 L C -1.024 176.160 176.870 0.524 0.000 1.022 72 L CA -0.679 54.336 54.840 0.292 0.000 0.814 72 L CB 0.986 43.235 42.059 0.318 0.000 1.217 72 L HN 0.317 nan 8.230 nan 0.000 0.420 73 Y N 3.640 124.079 120.300 0.232 0.000 2.353 73 Y HA 0.369 4.919 4.550 0.001 0.000 0.340 73 Y C -2.115 173.863 175.900 0.130 0.000 0.972 73 Y CA -3.784 54.411 58.100 0.159 0.000 1.157 73 Y CB 0.905 39.447 38.460 0.136 0.000 1.157 73 Y HN 0.354 nan 8.280 nan 0.000 0.495 74 P HA 0.120 nan 4.420 nan 0.000 0.271 74 P C 0.119 177.457 177.300 0.065 0.000 1.233 74 P CA 0.091 63.216 63.100 0.041 0.000 0.764 74 P CB 1.014 32.685 31.700 -0.048 0.000 0.825 75 Q N 1.809 121.651 119.800 0.071 0.000 2.477 75 Q HA 0.336 4.676 4.340 0.001 0.000 0.252 75 Q C 0.397 176.414 176.000 0.027 0.000 0.869 75 Q CA 0.538 56.389 55.803 0.080 0.000 0.969 75 Q CB 0.678 29.499 28.738 0.139 0.000 1.144 75 Q HN 0.485 nan 8.270 nan 0.000 0.577 76 A N 0.756 123.583 122.820 0.012 0.000 2.449 76 A HA 0.723 5.044 4.320 0.001 0.000 0.302 76 A C -1.074 176.380 177.584 -0.217 0.000 1.048 76 A CA -0.541 51.429 52.037 -0.112 0.000 0.708 76 A CB 1.287 20.274 19.000 -0.022 0.000 1.274 76 A HN 0.135 nan 8.150 nan 0.000 0.410 77 I N 1.487 121.799 120.570 -0.430 0.000 2.441 77 I HA 0.587 4.758 4.170 0.001 0.000 0.295 77 I C -1.236 174.477 176.117 -0.674 0.000 0.994 77 I CA -0.333 60.755 61.300 -0.353 0.000 1.144 77 I CB 1.560 39.431 38.000 -0.214 0.000 1.314 77 I HN 0.614 nan 8.210 nan 0.000 0.445 78 F N 3.580 123.522 119.950 -0.014 0.000 2.603 78 F HA 0.462 4.989 4.527 0.001 0.000 0.317 78 F C -0.184 175.619 175.800 0.005 0.000 1.066 78 F CA -1.052 56.942 58.000 -0.010 0.000 0.941 78 F CB 1.409 40.413 39.000 0.006 0.000 1.291 78 F HN 0.182 nan 8.300 nan 0.000 0.472 79 K N 0.778 121.285 120.400 0.177 0.000 2.298 79 K HA 0.133 4.453 4.320 0.001 0.000 0.280 79 K C -0.800 175.950 176.600 0.251 0.000 1.032 79 K CA -0.574 55.797 56.287 0.141 0.000 0.958 79 K CB 0.515 32.993 32.500 -0.035 0.000 0.978 79 K HN 0.416 nan 8.250 nan 0.000 0.472 80 D N 4.240 124.783 120.400 0.238 0.000 2.338 80 D HA 0.040 4.681 4.640 0.001 0.000 0.255 80 D C -1.537 174.820 176.300 0.096 0.000 1.237 80 D CA -2.190 51.931 54.000 0.201 0.000 0.883 80 D CB 1.112 42.045 40.800 0.220 0.000 1.087 80 D HN 0.273 nan 8.370 nan 0.000 0.485 81 P HA -0.024 nan 4.420 nan 0.000 0.236 81 P C 1.011 177.950 177.300 -0.601 0.000 1.177 81 P CA 0.484 63.231 63.100 -0.589 0.000 0.773 81 P CB 0.089 31.365 31.700 -0.707 0.000 0.878 82 F N 0.344 120.263 119.950 -0.052 0.000 2.243 82 F HA 0.208 4.736 4.527 0.001 0.000 0.287 82 F C 2.723 178.506 175.800 -0.029 0.000 1.067 82 F CA 0.512 58.485 58.000 -0.045 0.000 1.304 82 F CB -0.710 38.286 39.000 -0.005 0.000 1.087 82 F HN -0.309 nan 8.300 nan 0.000 0.513 83 R N 0.238 120.857 120.500 0.198 0.000 2.193 83 R HA 0.103 4.443 4.340 0.001 0.000 0.213 83 R C 0.584 176.928 176.300 0.074 0.000 1.055 83 R CA 0.177 56.353 56.100 0.127 0.000 0.995 83 R CB -0.105 30.281 30.300 0.143 0.000 0.893 83 R HN 0.209 nan 8.270 nan 0.000 0.459 84 R N -1.772 118.758 120.500 0.051 0.000 3.699 84 R HA -0.287 4.053 4.340 0.001 0.000 0.539 84 R C 0.919 177.289 176.300 0.117 0.000 0.241 84 R CA 0.873 57.010 56.100 0.061 0.000 1.674 84 R CB -1.471 28.804 30.300 -0.043 0.000 0.975 84 R HN 0.476 nan 8.270 nan 0.000 0.578 85 G N -0.156 108.718 108.800 0.123 0.000 2.634 85 G HA2 -0.397 3.564 3.960 0.001 0.000 0.309 85 G HA3 -0.397 3.564 3.960 0.001 0.000 0.309 85 G C 0.225 175.183 174.900 0.096 0.000 1.265 85 G CA 0.763 45.920 45.100 0.096 0.000 0.998 85 G HN 0.658 nan 8.290 nan 0.000 0.551 86 N N 2.374 121.113 118.700 0.065 0.000 2.270 86 N HA 0.074 4.814 4.740 0.001 0.000 0.198 86 N C 0.355 175.900 175.510 0.059 0.000 1.117 86 N CA 0.081 53.160 53.050 0.049 0.000 0.845 86 N CB -0.150 38.354 38.487 0.027 0.000 0.980 86 N HN 0.467 nan 8.380 nan 0.000 0.486 87 N N 1.398 120.149 118.700 0.085 0.000 2.503 87 N HA 0.235 4.975 4.740 0.001 0.000 0.267 87 N C 0.341 175.922 175.510 0.117 0.000 1.214 87 N CA 0.048 53.156 53.050 0.097 0.000 0.959 87 N CB 1.551 40.103 38.487 0.110 0.000 1.142 87 N HN 0.182 nan 8.380 nan 0.000 0.455 88 I N -2.188 118.453 120.570 0.117 0.000 2.828 88 I HA 0.518 4.688 4.170 0.001 0.000 0.302 88 I C -0.899 175.307 176.117 0.148 0.000 1.101 88 I CA -1.101 60.270 61.300 0.118 0.000 1.031 88 I CB 1.600 39.638 38.000 0.063 0.000 1.231 88 I HN 0.113 nan 8.210 nan 0.000 0.427 89 L N 4.566 125.893 121.223 0.173 0.000 2.325 89 L HA 0.668 5.009 4.340 0.001 0.000 0.279 89 L C -0.664 176.283 176.870 0.129 0.000 1.054 89 L CA -1.035 53.901 54.840 0.161 0.000 0.804 89 L CB 1.859 44.032 42.059 0.190 0.000 1.200 89 L HN 0.400 nan 8.230 nan 0.000 0.436 90 V N 3.513 123.447 119.914 0.034 0.000 2.443 90 V HA 0.319 4.439 4.120 0.001 0.000 0.293 90 V C -0.023 176.065 176.094 -0.010 0.000 1.021 90 V CA -0.470 61.791 62.300 -0.065 0.000 0.848 90 V CB 1.645 33.236 31.823 -0.387 0.000 0.998 90 V HN 0.686 nan 8.190 nan 0.000 0.424 91 M N 5.216 124.877 119.600 0.103 0.000 2.211 91 M HA 0.489 4.969 4.480 0.001 0.000 0.356 91 M C -0.490 175.885 176.300 0.125 0.000 1.216 91 M CA 0.547 55.932 55.300 0.142 0.000 1.134 91 M CB 0.452 33.215 32.600 0.270 0.000 1.564 91 M HN 0.739 nan 8.290 nan 0.000 0.463 92 C N 2.679 122.073 119.300 0.157 0.000 2.771 92 C HA 0.729 5.189 4.460 0.001 0.000 0.333 92 C C -0.531 174.564 174.990 0.175 0.000 1.267 92 C CA -0.766 58.368 59.018 0.194 0.000 1.721 92 C CB 2.255 30.154 27.740 0.266 0.000 2.222 92 C HN 0.793 nan 8.230 nan 0.000 0.485 93 D N -0.358 120.156 120.400 0.190 0.000 2.457 93 D HA 0.539 5.179 4.640 0.001 0.000 0.240 93 D C -1.401 174.890 176.300 -0.015 0.000 1.041 93 D CA -0.068 53.993 54.000 0.102 0.000 0.861 93 D CB 1.889 42.873 40.800 0.307 0.000 1.394 93 D HN 0.592 nan 8.370 nan 0.000 0.473 94 C N 2.969 122.080 119.300 -0.315 0.000 2.345 94 C HA 0.613 5.073 4.460 0.001 0.000 0.323 94 C C -0.875 173.655 174.990 -0.766 0.000 1.276 94 C CA -0.540 58.268 59.018 -0.351 0.000 1.543 94 C CB -0.660 26.988 27.740 -0.154 0.000 2.211 94 C HN 0.447 nan 8.230 nan 0.000 0.493 95 Y N 0.636 120.708 120.300 -0.379 0.000 2.545 95 Y HA 0.529 5.080 4.550 0.001 0.000 0.348 95 Y C 0.864 176.597 175.900 -0.278 0.000 1.002 95 Y CA -0.649 57.215 58.100 -0.394 0.000 1.039 95 Y CB 1.430 39.504 38.460 -0.644 0.000 1.271 95 Y HN 0.669 nan 8.280 nan 0.000 0.467 96 T N -1.359 113.154 114.554 -0.068 0.000 2.813 96 T HA 0.164 4.515 4.350 0.001 0.000 0.297 96 T C -2.051 172.630 174.700 -0.030 0.000 1.036 96 T CA -1.500 60.555 62.100 -0.075 0.000 1.044 96 T CB 1.066 69.891 68.868 -0.072 0.000 0.993 96 T HN 0.383 nan 8.240 nan 0.000 0.535 97 P HA 0.096 nan 4.420 nan 0.000 0.222 97 P C 1.262 178.563 177.300 0.002 0.000 1.147 97 P CA 0.859 63.949 63.100 -0.018 0.000 0.790 97 P CB -0.264 31.414 31.700 -0.036 0.000 0.780 98 A N -0.649 122.167 122.820 -0.007 0.000 2.206 98 A HA 0.347 4.667 4.320 0.001 0.000 0.211 98 A C 1.757 179.351 177.584 0.016 0.000 1.158 98 A CA 1.038 53.075 52.037 -0.000 0.000 0.761 98 A CB -1.309 17.685 19.000 -0.011 0.000 0.801 98 A HN 0.261 nan 8.150 nan 0.000 0.473 99 G N -0.948 107.872 108.800 0.035 0.000 2.141 99 G HA2 -0.175 3.785 3.960 0.001 0.000 0.231 99 G HA3 -0.175 3.785 3.960 0.001 0.000 0.231 99 G C -0.254 174.690 174.900 0.074 0.000 0.984 99 G CA 0.142 45.276 45.100 0.055 0.000 0.660 99 G HN 0.467 nan 8.290 nan 0.000 0.525 100 E N 1.495 121.715 120.200 0.034 0.000 2.313 100 E HA 0.337 4.687 4.350 0.001 0.000 0.276 100 E C -2.280 174.265 176.600 -0.092 0.000 1.031 100 E CA -1.817 54.559 56.400 -0.039 0.000 0.857 100 E CB 1.344 31.000 29.700 -0.073 0.000 1.040 100 E HN 0.267 nan 8.360 nan 0.000 0.408 101 P HA 0.108 nan 4.420 nan 0.000 0.276 101 P C 0.266 177.326 177.300 -0.400 0.000 1.243 101 P CA -0.223 62.483 63.100 -0.656 0.000 0.768 101 P CB 0.207 31.393 31.700 -0.856 0.000 0.856 102 I N 2.077 122.425 120.570 -0.369 0.000 2.836 102 I HA 0.163 4.333 4.170 0.001 0.000 0.285 102 I C -1.432 174.583 176.117 -0.169 0.000 1.174 102 I CA -1.946 59.223 61.300 -0.219 0.000 1.405 102 I CB -0.530 37.361 38.000 -0.182 0.000 1.385 102 I HN 0.118 nan 8.210 nan 0.000 0.594 103 P HA -0.175 nan 4.420 nan 0.000 0.217 103 P C 1.053 178.323 177.300 -0.050 0.000 1.148 103 P CA 1.757 64.818 63.100 -0.065 0.000 0.834 103 P CB -0.240 31.436 31.700 -0.039 0.000 0.783 104 T N -4.741 109.781 114.554 -0.054 0.000 3.129 104 T HA 0.004 4.354 4.350 0.001 0.000 0.251 104 T C 0.625 175.295 174.700 -0.050 0.000 1.117 104 T CA -0.296 61.787 62.100 -0.028 0.000 1.034 104 T CB -1.007 67.857 68.868 -0.007 0.000 0.968 104 T HN 0.190 nan 8.240 nan 0.000 0.526 105 N N 1.706 120.340 118.700 -0.109 0.000 2.555 105 N HA 0.088 4.828 4.740 0.001 0.000 0.244 105 N C 0.880 176.339 175.510 -0.086 0.000 1.114 105 N CA -0.555 52.403 53.050 -0.153 0.000 0.963 105 N CB 0.248 38.537 38.487 -0.329 0.000 1.276 105 N HN -0.038 nan 8.380 nan 0.000 0.510 106 K N 2.039 122.423 120.400 -0.027 0.000 2.444 106 K HA -0.044 4.276 4.320 0.001 0.000 0.193 106 K C 1.528 178.075 176.600 -0.088 0.000 1.024 106 K CA 0.141 56.447 56.287 0.032 0.000 1.077 106 K CB 0.155 32.757 32.500 0.169 0.000 0.833 106 K HN 0.573 nan 8.250 nan 0.000 0.517 107 R N -0.149 120.147 120.500 -0.340 0.000 2.093 107 R HA -0.087 4.253 4.340 0.001 0.000 0.224 107 R C 1.980 178.175 176.300 -0.175 0.000 1.101 107 R CA 0.721 56.444 56.100 -0.629 0.000 0.979 107 R CB -0.184 29.597 30.300 -0.864 0.000 0.877 107 R HN 0.118 nan 8.270 nan 0.000 0.441 108 Y N 1.232 121.430 120.300 -0.170 0.000 2.030 108 Y HA -0.311 4.239 4.550 0.001 0.000 0.274 108 Y C 2.380 178.271 175.900 -0.014 0.000 1.153 108 Y CA 2.531 60.603 58.100 -0.046 0.000 1.115 108 Y CB -0.300 38.124 38.460 -0.060 0.000 0.969 108 Y HN 0.092 nan 8.280 nan 0.000 0.488 109 S N 0.576 116.319 115.700 0.071 0.000 2.374 109 S HA -0.305 4.166 4.470 0.001 0.000 0.227 109 S C 2.169 176.729 174.600 -0.067 0.000 1.037 109 S CA 1.269 59.464 58.200 -0.007 0.000 1.024 109 S CB -1.005 62.229 63.200 0.057 0.000 0.861 109 S HN 0.641 nan 8.310 nan 0.000 0.456 110 A N 1.452 124.259 122.820 -0.022 0.000 1.969 110 A HA 0.290 4.611 4.320 0.001 0.000 0.218 110 A C 2.349 179.989 177.584 0.093 0.000 1.169 110 A CA 1.422 53.474 52.037 0.025 0.000 0.635 110 A CB -0.961 18.149 19.000 0.183 0.000 0.810 110 A HN 0.533 nan 8.150 nan 0.000 0.445 111 A N -0.104 122.741 122.820 0.042 0.000 1.873 111 A HA -0.117 4.204 4.320 0.001 0.000 0.215 111 A C 2.121 179.710 177.584 0.009 0.000 1.186 111 A CA 1.600 53.682 52.037 0.075 0.000 0.616 111 A CB -0.387 18.608 19.000 -0.009 0.000 0.823 111 A HN 0.359 nan 8.150 nan 0.000 0.442 112 K N -0.330 119.987 120.400 -0.139 0.000 2.074 112 K HA -0.130 4.190 4.320 0.001 0.000 0.209 112 K C 1.846 178.403 176.600 -0.072 0.000 1.048 112 K CA 1.608 57.814 56.287 -0.135 0.000 0.926 112 K CB -0.464 31.912 32.500 -0.206 0.000 0.713 112 K HN 0.602 nan 8.250 nan 0.000 0.444 113 I N -0.229 120.266 120.570 -0.126 0.000 2.353 113 I HA -0.218 3.952 4.170 0.001 0.000 0.248 113 I C 1.636 177.645 176.117 -0.180 0.000 1.119 113 I CA 0.998 62.179 61.300 -0.199 0.000 1.417 113 I CB -0.135 37.661 38.000 -0.340 0.000 1.078 113 I HN -0.014 nan 8.210 nan 0.000 0.421 114 F N 0.099 120.091 119.950 0.071 0.000 2.780 114 F HA 0.007 4.534 4.527 0.000 0.000 0.299 114 F C 2.487 178.333 175.800 0.076 0.000 1.146 114 F CA 0.394 58.454 58.000 0.101 0.000 1.428 114 F CB -0.506 38.568 39.000 0.122 0.000 1.115 114 F HN -0.082 nan 8.300 nan 0.000 0.583 115 S N -0.958 114.850 115.700 0.180 0.000 2.356 115 S HA -0.106 4.364 4.470 0.001 0.000 0.219 115 S C 1.022 175.674 174.600 0.085 0.000 1.036 115 S CA 0.452 58.719 58.200 0.111 0.000 0.965 115 S CB -0.494 62.739 63.200 0.056 0.000 0.864 115 S HN 0.264 nan 8.310 nan 0.000 0.471 116 S N 3.072 118.806 115.700 0.056 0.000 3.332 116 S HA -0.060 4.411 4.470 0.001 0.000 0.395 116 S C -1.812 172.829 174.600 0.069 0.000 1.180 116 S CA -0.681 57.547 58.200 0.048 0.000 0.985 116 S CB 0.421 63.638 63.200 0.028 0.000 0.694 116 S HN 0.070 nan 8.310 nan 0.000 0.502 117 P HA -0.081 nan 4.420 nan 0.000 0.219 117 P C 1.382 178.722 177.300 0.067 0.000 1.150 117 P CA 0.898 64.035 63.100 0.062 0.000 0.814 117 P CB 0.002 31.730 31.700 0.047 0.000 0.787 118 E N -0.033 120.205 120.200 0.063 0.000 2.358 118 E HA -0.042 4.308 4.350 0.001 0.000 0.195 118 E C 1.579 178.231 176.600 0.087 0.000 1.010 118 E CA 0.843 57.281 56.400 0.064 0.000 0.856 118 E CB -0.994 28.738 29.700 0.054 0.000 0.795 118 E HN 0.095 nan 8.360 nan 0.000 0.504 119 V N 1.818 121.795 119.914 0.106 0.000 2.331 119 V HA -0.053 4.067 4.120 0.001 0.000 0.242 119 V C 2.679 178.883 176.094 0.183 0.000 1.034 119 V CA 1.561 63.953 62.300 0.153 0.000 1.027 119 V CB -0.730 31.183 31.823 0.150 0.000 0.667 119 V HN 0.396 nan 8.190 nan 0.000 0.457 120 A N 0.197 123.120 122.820 0.171 0.000 1.986 120 A HA -0.187 4.133 4.320 0.001 0.000 0.220 120 A C 2.344 180.001 177.584 0.123 0.000 1.171 120 A CA 2.297 54.436 52.037 0.169 0.000 0.640 120 A CB -0.706 18.377 19.000 0.139 0.000 0.811 120 A HN 0.585 nan 8.150 nan 0.000 0.451 121 A N -0.843 122.033 122.820 0.093 0.000 1.929 121 A HA -0.087 4.234 4.320 0.001 0.000 0.216 121 A C 1.910 179.522 177.584 0.047 0.000 1.176 121 A CA 1.394 53.468 52.037 0.062 0.000 0.628 121 A CB -0.342 18.687 19.000 0.049 0.000 0.816 121 A HN 0.449 nan 8.150 nan 0.000 0.444 122 E N -0.283 119.954 120.200 0.060 0.000 2.338 122 E HA -0.097 4.253 4.350 0.001 0.000 0.197 122 E C -0.171 176.433 176.600 0.007 0.000 1.007 122 E CA 0.352 56.772 56.400 0.032 0.000 0.849 122 E CB -0.191 29.549 29.700 0.066 0.000 0.774 122 E HN 0.645 nan 8.360 nan 0.000 0.506 123 E N 0.977 121.219 120.200 0.070 0.000 2.513 123 E HA -0.160 4.190 4.350 0.001 0.000 0.156 123 E C -2.418 174.222 176.600 0.067 0.000 1.740 123 E CA -0.205 56.248 56.400 0.089 0.000 0.646 123 E CB -0.253 29.470 29.700 0.038 0.000 1.080 123 E HN 0.114 nan 8.360 nan 0.000 0.345 124 P HA 0.175 nan 4.420 nan 0.000 0.278 124 P C -0.654 176.815 177.300 0.281 0.000 1.238 124 P CA -0.060 63.129 63.100 0.149 0.000 0.794 124 P CB 0.453 32.400 31.700 0.411 0.000 0.955 125 W N 2.243 123.366 121.300 -0.295 0.000 2.683 125 W HA 0.386 5.046 4.660 0.000 0.000 0.329 125 W C -0.961 175.347 176.519 -0.353 0.000 1.037 125 W CA -0.052 57.167 57.345 -0.211 0.000 1.232 125 W CB 0.888 30.248 29.460 -0.166 0.000 1.390 125 W HN 0.283 nan 8.180 nan 0.000 0.465 126 Y N 1.481 121.882 120.300 0.168 0.000 2.393 126 Y HA 0.699 5.249 4.550 0.001 0.000 0.341 126 Y C 0.774 176.647 175.900 -0.046 0.000 0.988 126 Y CA -1.374 56.777 58.100 0.085 0.000 1.078 126 Y CB 2.043 40.538 38.460 0.059 0.000 1.203 126 Y HN 0.471 nan 8.280 nan 0.000 0.453 127 G N 2.973 111.808 108.800 0.058 0.000 2.557 127 G HA2 0.580 4.540 3.960 0.001 0.000 0.310 127 G HA3 0.580 4.540 3.960 0.001 0.000 0.310 127 G C -1.468 173.421 174.900 -0.018 0.000 1.328 127 G CA -0.668 44.411 45.100 -0.035 0.000 0.945 127 G HN 0.683 nan 8.290 nan 0.000 0.494 128 I N -0.282 120.265 120.570 -0.038 0.000 2.433 128 I HA 0.655 4.826 4.170 0.001 0.000 0.292 128 I C -0.515 175.521 176.117 -0.136 0.000 1.001 128 I CA -0.937 60.314 61.300 -0.081 0.000 1.119 128 I CB 2.123 40.045 38.000 -0.130 0.000 1.289 128 I HN 0.435 nan 8.210 nan 0.000 0.438 129 E N 5.479 125.589 120.200 -0.150 0.000 2.063 129 E HA 0.267 4.617 4.350 0.001 0.000 0.265 129 E C -1.042 175.353 176.600 -0.342 0.000 0.919 129 E CA -0.718 55.555 56.400 -0.212 0.000 0.756 129 E CB 1.192 30.818 29.700 -0.123 0.000 1.120 129 E HN 0.545 nan 8.360 nan 0.000 0.414 130 Q N 3.028 122.507 119.800 -0.536 0.000 2.307 130 Q HA 0.099 4.439 4.340 0.001 0.000 0.259 130 Q C -0.870 174.929 176.000 -0.336 0.000 0.998 130 Q CA 0.308 55.774 55.803 -0.562 0.000 0.923 130 Q CB 0.581 28.689 28.738 -1.050 0.000 1.196 130 Q HN 0.390 nan 8.270 nan 0.000 0.416 131 E N 2.928 123.024 120.200 -0.172 0.000 2.227 131 E HA 0.546 4.896 4.350 0.001 0.000 0.268 131 E C -1.202 175.467 176.600 0.115 0.000 0.990 131 E CA -0.707 55.637 56.400 -0.094 0.000 0.856 131 E CB 1.114 30.716 29.700 -0.164 0.000 1.159 131 E HN 0.645 nan 8.360 nan 0.000 0.401 132 Y N -2.605 117.671 120.300 -0.041 0.000 2.677 132 Y HA 0.555 5.105 4.550 0.000 0.000 0.334 132 Y C -1.194 174.648 175.900 -0.096 0.000 1.196 132 Y CA -1.163 56.883 58.100 -0.091 0.000 1.059 132 Y CB 1.171 39.538 38.460 -0.155 0.000 1.315 132 Y HN 0.236 nan 8.280 nan 0.000 0.455 133 T N 2.999 117.505 114.554 -0.081 0.000 2.861 133 T HA 0.595 4.946 4.350 0.001 0.000 0.287 133 T C -0.867 173.768 174.700 -0.108 0.000 1.003 133 T CA -0.696 61.309 62.100 -0.158 0.000 0.977 133 T CB 1.429 70.152 68.868 -0.242 0.000 0.996 133 T HN 0.639 nan 8.240 nan 0.000 0.448 134 L N 3.413 124.587 121.223 -0.083 0.000 2.307 134 L HA 0.640 4.980 4.340 0.001 0.000 0.282 134 L C -0.671 176.089 176.870 -0.183 0.000 1.051 134 L CA -0.846 53.955 54.840 -0.065 0.000 0.804 134 L CB 0.976 43.064 42.059 0.047 0.000 1.197 134 L HN 0.387 nan 8.230 nan 0.000 0.431 135 L N 2.586 123.704 121.223 -0.174 0.000 2.354 135 L HA 0.451 4.792 4.340 0.001 0.000 0.264 135 L C -0.449 176.341 176.870 -0.134 0.000 1.008 135 L CA -0.815 53.902 54.840 -0.205 0.000 0.819 135 L CB 2.129 44.067 42.059 -0.200 0.000 1.339 135 L HN 0.543 nan 8.230 nan 0.000 0.420 136 Q N 2.017 121.749 119.800 -0.114 0.000 2.332 136 Q HA 0.134 4.474 4.340 0.001 0.000 0.263 136 Q C -0.324 175.641 176.000 -0.057 0.000 0.979 136 Q CA -0.010 55.753 55.803 -0.066 0.000 0.885 136 Q CB 1.217 29.934 28.738 -0.034 0.000 1.218 136 Q HN 0.278 nan 8.270 nan 0.000 0.405 137 K N 2.537 122.905 120.400 -0.054 0.000 2.448 137 K HA -0.133 4.188 4.320 0.001 0.000 0.278 137 K C -0.418 176.157 176.600 -0.043 0.000 1.009 137 K CA 0.378 56.634 56.287 -0.052 0.000 0.995 137 K CB 0.440 32.910 32.500 -0.050 0.000 0.917 137 K HN 0.681 nan 8.250 nan 0.000 0.481 138 D N 0.396 120.771 120.400 -0.042 0.000 3.260 138 D HA -0.233 4.408 4.640 0.001 0.000 0.205 138 D C 1.164 177.441 176.300 -0.038 0.000 1.300 138 D CA 2.562 56.539 54.000 -0.039 0.000 2.160 138 D CB -1.208 39.569 40.800 -0.038 0.000 1.288 138 D HN 0.794 nan 8.370 nan 0.000 0.490 139 T N -1.471 113.062 114.554 -0.036 0.000 3.023 139 T HA 0.001 4.351 4.350 0.001 0.000 0.266 139 T C 0.913 175.612 174.700 -0.002 0.000 1.093 139 T CA 1.616 63.693 62.100 -0.039 0.000 1.129 139 T CB -0.078 68.764 68.868 -0.043 0.000 0.899 139 T HN 0.266 nan 8.240 nan 0.000 0.491 140 N N 0.207 118.908 118.700 0.002 0.000 2.714 140 N HA -0.129 4.612 4.740 0.001 0.000 0.250 140 N C -0.814 174.733 175.510 0.061 0.000 1.117 140 N CA 0.802 53.852 53.050 0.000 0.000 0.719 140 N CB -1.639 36.843 38.487 -0.009 0.000 1.081 140 N HN 0.778 nan 8.380 nan 0.000 0.557 141 W N 0.414 121.571 121.300 -0.240 0.000 2.551 141 W HA 0.378 5.038 4.660 0.001 0.000 0.330 141 W C -2.196 174.052 176.519 -0.452 0.000 1.063 141 W CA -2.038 55.104 57.345 -0.339 0.000 1.222 141 W CB 1.295 30.604 29.460 -0.253 0.000 1.349 141 W HN -0.123 nan 8.180 nan 0.000 0.536 142 P HA -0.103 nan 4.420 nan 0.000 0.264 142 P C 0.016 176.871 177.300 -0.743 0.000 1.179 142 P CA 0.509 62.892 63.100 -1.193 0.000 0.763 142 P CB 0.437 30.640 31.700 -2.496 0.000 0.806 143 L N 2.915 123.881 121.223 -0.427 0.000 2.540 143 L HA 0.035 4.376 4.340 0.001 0.000 0.276 143 L C 1.597 178.282 176.870 -0.307 0.000 1.212 143 L CA 1.382 56.088 54.840 -0.223 0.000 0.893 143 L CB -0.591 41.431 42.059 -0.062 0.000 1.138 143 L HN 0.840 nan 8.230 nan 0.000 0.491 144 G N 2.744 111.306 108.800 -0.396 0.000 2.205 144 G HA2 -0.279 3.681 3.960 0.001 0.000 0.261 144 G HA3 -0.279 3.681 3.960 0.001 0.000 0.261 144 G C -0.320 174.199 174.900 -0.636 0.000 0.980 144 G CA -0.063 44.444 45.100 -0.988 0.000 0.632 144 G HN 0.566 nan 8.290 nan 0.000 0.533 145 W N 2.490 123.436 121.300 -0.590 0.000 2.261 145 W HA 0.579 5.239 4.660 0.000 0.000 0.323 145 W C -1.474 174.982 176.519 -0.105 0.000 1.243 145 W CA -2.300 54.831 57.345 -0.357 0.000 1.210 145 W CB 0.194 29.347 29.460 -0.511 0.000 1.149 145 W HN 0.023 nan 8.180 nan 0.000 0.562 146 P HA 0.239 nan 4.420 nan 0.000 0.278 146 P C -0.469 176.931 177.300 0.166 0.000 1.238 146 P CA -0.253 62.921 63.100 0.122 0.000 0.794 146 P CB 0.978 32.713 31.700 0.059 0.000 0.955 147 I N 0.777 121.355 120.570 0.013 0.000 2.556 147 I HA 0.284 4.455 4.170 0.001 0.000 0.284 147 I C 1.535 177.458 176.117 -0.324 0.000 1.114 147 I CA 0.362 61.542 61.300 -0.201 0.000 1.418 147 I CB -0.674 37.223 38.000 -0.172 0.000 1.394 147 I HN 0.661 nan 8.210 nan 0.000 0.552 148 G N 3.771 112.155 108.800 -0.694 0.000 2.338 148 G HA2 0.081 4.042 3.960 0.001 0.000 0.296 148 G HA3 0.081 4.042 3.960 0.001 0.000 0.296 148 G C 0.182 174.906 174.900 -0.294 0.000 1.040 148 G CA 0.137 44.900 45.100 -0.563 0.000 1.004 148 G HN 1.352 nan 8.290 nan 0.000 0.509 149 G N -1.735 106.919 108.800 -0.244 0.000 2.495 149 G HA2 0.750 4.711 3.960 0.001 0.000 0.294 149 G HA3 0.750 4.711 3.960 0.001 0.000 0.294 149 G C -1.140 173.651 174.900 -0.181 0.000 1.397 149 G CA -0.857 44.189 45.100 -0.091 0.000 0.790 149 G HN 0.609 nan 8.290 nan 0.000 0.486 150 F N 0.488 120.528 119.950 0.150 0.000 2.593 150 F HA 0.718 5.245 4.527 0.000 0.000 0.320 150 F C -1.697 173.958 175.800 -0.241 0.000 1.060 150 F CA -1.658 56.260 58.000 -0.138 0.000 0.940 150 F CB 2.209 41.228 39.000 0.033 0.000 1.268 150 F HN 0.336 nan 8.300 nan 0.000 0.475 151 P HA 0.282 nan 4.420 nan 0.000 0.286 151 P C -0.156 177.212 177.300 0.113 0.000 1.297 151 P CA -0.377 62.625 63.100 -0.164 0.000 0.781 151 P CB 0.392 31.859 31.700 -0.387 0.000 1.203 152 G N 0.419 109.344 108.800 0.209 0.000 2.670 152 G HA2 0.206 4.166 3.960 0.001 0.000 0.233 152 G HA3 0.206 4.166 3.960 0.001 0.000 0.233 152 G C -2.333 172.767 174.900 0.333 0.000 1.251 152 G CA -0.448 44.787 45.100 0.225 0.000 0.849 152 G HN 0.372 nan 8.290 nan 0.000 0.588 153 P HA 0.116 nan 4.420 nan 0.000 0.272 153 P C 0.148 177.578 177.300 0.216 0.000 1.230 153 P CA -0.366 62.772 63.100 0.064 0.000 0.788 153 P CB 0.516 32.164 31.700 -0.087 0.000 0.949 154 Q N 0.046 119.951 119.800 0.176 0.000 2.414 154 Q HA 0.248 4.588 4.340 0.001 0.000 0.288 154 Q C 1.118 177.196 176.000 0.130 0.000 1.086 154 Q CA 1.697 57.693 55.803 0.322 0.000 0.943 154 Q CB -0.114 28.741 28.738 0.196 0.000 1.282 154 Q HN 0.842 nan 8.270 nan 0.000 0.438 155 G N 1.536 110.403 108.800 0.111 0.000 4.025 155 G HA2 -0.156 3.805 3.960 0.001 0.000 0.195 155 G HA3 -0.156 3.805 3.960 0.001 0.000 0.195 155 G C -1.641 173.194 174.900 -0.108 0.000 1.546 155 G CA 0.030 45.117 45.100 -0.022 0.000 1.007 155 G HN 0.641 nan 8.290 nan 0.000 0.388 156 P HA 0.217 nan 4.420 nan 0.000 0.241 156 P C 0.844 177.950 177.300 -0.323 0.000 1.191 156 P CA 0.669 63.549 63.100 -0.367 0.000 0.771 156 P CB -0.145 31.259 31.700 -0.494 0.000 0.929 157 Y N -1.347 118.961 120.300 0.014 0.000 2.301 157 Y HA 0.017 4.567 4.550 0.001 0.000 0.295 157 Y C 1.401 177.248 175.900 -0.089 0.000 1.119 157 Y CA -0.472 57.597 58.100 -0.052 0.000 1.162 157 Y CB -0.947 37.507 38.460 -0.011 0.000 1.046 157 Y HN -0.197 nan 8.280 nan 0.000 0.538 158 Y N 1.278 121.586 120.300 0.015 0.000 2.852 158 Y HA -0.071 4.480 4.550 0.000 0.000 0.343 158 Y C 0.741 176.597 175.900 -0.073 0.000 1.280 158 Y CA -0.569 57.499 58.100 -0.054 0.000 1.604 158 Y CB -0.230 38.220 38.460 -0.017 0.000 1.216 158 Y HN 0.402 nan 8.280 nan 0.000 0.541 159 C N 3.858 122.810 119.300 -0.580 0.000 4.259 159 C HA -0.215 4.245 4.460 0.001 0.000 0.294 159 C C 1.313 176.199 174.990 -0.173 0.000 1.459 159 C CA 0.533 59.302 59.018 -0.415 0.000 2.016 159 C CB -2.415 25.041 27.740 -0.474 0.000 1.274 159 C HN 1.245 nan 8.230 nan 0.000 0.792 160 G N -0.437 108.274 108.800 -0.148 0.000 2.588 160 G HA2 0.719 4.679 3.960 0.001 0.000 0.281 160 G HA3 0.719 4.679 3.960 0.001 0.000 0.281 160 G C -0.519 174.345 174.900 -0.059 0.000 1.236 160 G CA -0.088 44.960 45.100 -0.086 0.000 0.969 160 G HN 1.140 nan 8.290 nan 0.000 0.504 161 I N -3.418 117.126 120.570 -0.044 0.000 2.769 161 I HA 0.901 5.071 4.170 0.001 0.000 0.298 161 I C 0.024 176.120 176.117 -0.036 0.000 1.128 161 I CA -0.859 60.429 61.300 -0.019 0.000 1.031 161 I CB 2.306 40.307 38.000 0.002 0.000 1.235 161 I HN 1.332 nan 8.210 nan 0.000 0.423 162 G N 2.368 111.152 108.800 -0.027 0.000 2.402 162 G HA2 0.344 4.304 3.960 0.001 0.000 0.666 162 G HA3 0.344 4.304 3.960 0.001 0.000 0.666 162 G C 0.074 174.949 174.900 -0.041 0.000 1.402 162 G CA -0.248 44.836 45.100 -0.025 0.000 0.920 162 G HN 1.351 nan 8.290 nan 0.000 0.651 163 A N 0.044 122.865 122.820 0.002 0.000 1.978 163 A HA 0.061 4.381 4.320 0.001 0.000 0.220 163 A C 1.974 179.585 177.584 0.046 0.000 1.170 163 A CA 2.503 54.562 52.037 0.037 0.000 0.636 163 A CB -0.386 18.660 19.000 0.077 0.000 0.810 163 A HN 1.173 nan 8.150 nan 0.000 0.448 164 E N 0.047 120.267 120.200 0.032 0.000 2.442 164 E HA 0.019 4.369 4.350 0.001 0.000 0.195 164 E C 1.293 177.888 176.600 -0.007 0.000 1.030 164 E CA 1.056 57.521 56.400 0.109 0.000 0.869 164 E CB -0.034 29.732 29.700 0.111 0.000 0.857 164 E HN 0.707 nan 8.360 nan 0.000 0.505 165 K N -0.383 119.876 120.400 -0.235 0.000 2.425 165 K HA 0.249 4.570 4.320 0.001 0.000 0.201 165 K C 0.286 176.577 176.600 -0.514 0.000 1.128 165 K CA 0.116 56.275 56.287 -0.214 0.000 1.000 165 K CB 1.048 33.469 32.500 -0.132 0.000 0.961 165 K HN -0.059 nan 8.250 nan 0.000 0.555 166 S N 1.321 116.588 115.700 -0.722 0.000 2.539 166 S HA 0.425 4.895 4.470 0.001 0.000 0.235 166 S C -1.422 173.038 174.600 -0.233 0.000 1.326 166 S CA -0.791 57.180 58.200 -0.383 0.000 1.183 166 S CB 0.001 63.163 63.200 -0.064 0.000 1.073 166 S HN 0.083 nan 8.310 nan 0.000 0.480 167 F N 2.488 122.626 119.950 0.314 0.000 2.371 167 F HA 0.583 5.110 4.527 0.001 0.000 0.363 167 F C 1.415 177.447 175.800 0.387 0.000 1.122 167 F CA -0.553 57.617 58.000 0.282 0.000 1.129 167 F CB 1.089 40.199 39.000 0.183 0.000 1.173 167 F HN 0.733 nan 8.300 nan 0.000 0.489 168 G N 2.513 111.517 108.800 0.340 0.000 2.165 168 G HA2 -0.299 3.661 3.960 0.001 0.000 0.226 168 G HA3 -0.299 3.661 3.960 0.001 0.000 0.226 168 G C 1.327 176.119 174.900 -0.180 0.000 1.035 168 G CA 0.188 45.348 45.100 0.100 0.000 0.744 168 G HN 0.690 nan 8.290 nan 0.000 0.501 169 R N -0.129 120.306 120.500 -0.109 0.000 2.105 169 R HA -0.134 4.207 4.340 0.001 0.000 0.239 169 R C 2.105 178.258 176.300 -0.246 0.000 1.135 169 R CA 2.076 57.989 56.100 -0.313 0.000 0.967 169 R CB -0.285 30.001 30.300 -0.024 0.000 0.861 169 R HN 0.422 nan 8.270 nan 0.000 0.442 170 D N 0.428 120.757 120.400 -0.119 0.000 2.204 170 D HA -0.239 4.401 4.640 0.001 0.000 0.189 170 D C 1.772 178.008 176.300 -0.107 0.000 1.006 170 D CA 1.928 55.879 54.000 -0.082 0.000 0.855 170 D CB -0.218 40.556 40.800 -0.043 0.000 0.946 170 D HN 0.295 nan 8.370 nan 0.000 0.448 171 I N -0.247 120.237 120.570 -0.145 0.000 2.142 171 I HA -0.248 3.922 4.170 0.001 0.000 0.240 171 I C 2.467 178.495 176.117 -0.149 0.000 1.078 171 I CA 0.610 61.830 61.300 -0.134 0.000 1.343 171 I CB -0.272 37.643 38.000 -0.142 0.000 1.046 171 I HN -0.063 nan 8.210 nan 0.000 0.405 172 V N 0.738 120.468 119.914 -0.307 0.000 2.233 172 V HA -0.338 3.782 4.120 0.001 0.000 0.247 172 V C 2.161 178.217 176.094 -0.063 0.000 1.050 172 V CA 2.221 64.358 62.300 -0.272 0.000 1.010 172 V CB -0.650 30.734 31.823 -0.731 0.000 0.637 172 V HN 0.402 nan 8.190 nan 0.000 0.444 173 D N -0.022 120.330 120.400 -0.079 0.000 2.123 173 D HA -0.140 4.500 4.640 0.001 0.000 0.196 173 D C 2.202 178.520 176.300 0.030 0.000 0.992 173 D CA 1.661 55.678 54.000 0.027 0.000 0.833 173 D CB -0.396 40.399 40.800 -0.008 0.000 0.954 173 D HN 0.421 nan 8.370 nan 0.000 0.455 174 A N 0.356 123.170 122.820 -0.010 0.000 1.865 174 A HA -0.258 4.062 4.320 0.001 0.000 0.217 174 A C 2.143 179.721 177.584 -0.010 0.000 1.191 174 A CA 1.924 53.948 52.037 -0.021 0.000 0.623 174 A CB -1.039 17.948 19.000 -0.022 0.000 0.826 174 A HN 0.440 nan 8.150 nan 0.000 0.444 175 H N -2.240 116.779 119.070 -0.085 0.000 2.319 175 H HA -0.219 4.337 4.556 0.001 0.000 0.299 175 H C 1.986 177.268 175.328 -0.077 0.000 1.092 175 H CA 2.177 58.149 56.048 -0.127 0.000 1.302 175 H CB -0.442 29.209 29.762 -0.187 0.000 1.373 175 H HN 0.682 nan 8.280 nan 0.000 0.497 176 Y N 1.473 121.664 120.300 -0.181 0.000 2.040 176 Y HA -0.297 4.253 4.550 0.001 0.000 0.275 176 Y C 2.802 178.578 175.900 -0.207 0.000 1.171 176 Y CA 1.715 59.698 58.100 -0.194 0.000 1.123 176 Y CB 0.074 38.496 38.460 -0.064 0.000 0.963 176 Y HN 0.201 nan 8.280 nan 0.000 0.493 177 K N -0.072 120.315 120.400 -0.021 0.000 2.057 177 K HA -0.179 4.141 4.320 0.001 0.000 0.206 177 K C 2.300 178.837 176.600 -0.105 0.000 1.050 177 K CA 0.845 57.067 56.287 -0.107 0.000 0.935 177 K CB -0.372 32.056 32.500 -0.119 0.000 0.715 177 K HN 0.382 nan 8.250 nan 0.000 0.439 178 A N 1.529 124.244 122.820 -0.175 0.000 1.869 178 A HA -0.275 4.045 4.320 0.001 0.000 0.218 178 A C 2.521 179.992 177.584 -0.189 0.000 1.203 178 A CA 1.997 53.883 52.037 -0.252 0.000 0.638 178 A CB -1.298 17.499 19.000 -0.338 0.000 0.831 178 A HN 0.450 nan 8.150 nan 0.000 0.450 179 C N -1.018 118.107 119.300 -0.293 0.000 2.413 179 C HA -0.123 4.338 4.460 0.001 0.000 0.277 179 C C 2.674 177.600 174.990 -0.107 0.000 1.228 179 C CA 1.149 59.997 59.018 -0.282 0.000 1.731 179 C CB -1.664 25.794 27.740 -0.470 0.000 2.042 179 C HN 0.647 nan 8.230 nan 0.000 0.468 180 L N -0.573 120.622 121.223 -0.046 0.000 2.021 180 L HA -0.260 4.080 4.340 0.001 0.000 0.215 180 L C 2.484 179.363 176.870 0.014 0.000 1.074 180 L CA 2.330 57.167 54.840 -0.006 0.000 0.760 180 L CB -0.857 41.187 42.059 -0.024 0.000 0.889 180 L HN 0.499 nan 8.230 nan 0.000 0.433 181 Y N 0.417 120.658 120.300 -0.099 0.000 2.145 181 Y HA -0.299 4.252 4.550 0.001 0.000 0.286 181 Y C 2.481 178.350 175.900 -0.052 0.000 1.145 181 Y CA 1.529 59.579 58.100 -0.083 0.000 1.148 181 Y CB -0.256 38.137 38.460 -0.112 0.000 0.981 181 Y HN 0.117 nan 8.280 nan 0.000 0.507 182 A N 0.009 122.938 122.820 0.180 0.000 2.024 182 A HA 0.014 4.334 4.320 0.001 0.000 0.220 182 A C 2.053 179.718 177.584 0.135 0.000 1.164 182 A CA 1.816 53.938 52.037 0.140 0.000 0.643 182 A CB -1.528 17.512 19.000 0.067 0.000 0.806 182 A HN 1.204 nan 8.150 nan 0.000 0.451 183 G N -2.099 106.746 108.800 0.076 0.000 2.144 183 G HA2 -0.151 3.809 3.960 0.001 0.000 0.218 183 G HA3 -0.151 3.809 3.960 0.001 0.000 0.218 183 G C -0.001 175.012 174.900 0.189 0.000 0.988 183 G CA -0.044 45.123 45.100 0.110 0.000 0.659 183 G HN 0.368 nan 8.290 nan 0.000 0.522 184 I N 1.290 121.914 120.570 0.091 0.000 2.556 184 I HA 0.088 4.259 4.170 0.001 0.000 0.284 184 I C 0.790 176.911 176.117 0.007 0.000 1.114 184 I CA -0.417 60.885 61.300 0.003 0.000 1.418 184 I CB 0.637 38.529 38.000 -0.180 0.000 1.394 184 I HN 0.167 nan 8.210 nan 0.000 0.552 185 N N 6.969 125.681 118.700 0.020 0.000 2.671 185 N HA 0.141 4.882 4.740 0.001 0.000 0.274 185 N C -0.507 175.002 175.510 -0.001 0.000 1.188 185 N CA 0.043 53.093 53.050 -0.001 0.000 1.065 185 N CB -0.102 38.367 38.487 -0.030 0.000 1.415 185 N HN 0.562 nan 8.380 nan 0.000 0.511 186 I N 1.831 122.410 120.570 0.015 0.000 2.365 186 I HA 0.159 4.329 4.170 0.001 0.000 0.291 186 I C 1.120 177.278 176.117 0.068 0.000 1.004 186 I CA -0.071 61.246 61.300 0.028 0.000 1.311 186 I CB 0.970 38.955 38.000 -0.024 0.000 1.401 186 I HN 0.553 nan 8.210 nan 0.000 0.491 187 S N 4.658 120.382 115.700 0.041 0.000 2.505 187 S HA 0.530 5.000 4.470 0.001 0.000 0.216 187 S C 0.459 175.097 174.600 0.062 0.000 1.018 187 S CA 0.231 58.461 58.200 0.050 0.000 0.911 187 S CB 0.422 63.630 63.200 0.012 0.000 0.818 187 S HN 0.926 nan 8.310 nan 0.000 0.497 188 G N 0.824 109.603 108.800 -0.035 0.000 2.368 188 G HA2 0.488 4.448 3.960 0.001 0.000 0.293 188 G HA3 0.488 4.448 3.960 0.001 0.000 0.293 188 G C -1.532 173.246 174.900 -0.204 0.000 1.467 188 G CA -0.498 44.550 45.100 -0.087 0.000 0.804 188 G HN 0.835 nan 8.290 nan 0.000 0.535 189 I N -1.857 118.616 120.570 -0.161 0.000 3.174 189 I HA 0.983 5.153 4.170 0.001 0.000 0.313 189 I C -1.096 175.063 176.117 0.070 0.000 1.155 189 I CA -1.450 59.831 61.300 -0.033 0.000 0.977 189 I CB 2.881 40.831 38.000 -0.084 0.000 1.248 189 I HN 0.933 nan 8.210 nan 0.000 0.453 190 N N 0.462 119.248 118.700 0.143 0.000 2.928 190 N HA 0.427 5.167 4.740 0.001 0.000 0.247 190 N C -0.806 174.730 175.510 0.044 0.000 1.141 190 N CA -0.747 52.341 53.050 0.064 0.000 0.977 190 N CB 1.115 39.550 38.487 -0.087 0.000 1.663 190 N HN 1.030 nan 8.380 nan 0.000 0.509 191 G N 0.686 109.367 108.800 -0.198 0.000 2.340 191 G HA2 0.236 4.196 3.960 0.001 0.000 0.245 191 G HA3 0.236 4.196 3.960 0.001 0.000 0.245 191 G C -0.241 174.304 174.900 -0.591 0.000 1.294 191 G CA -0.014 44.592 45.100 -0.822 0.000 0.896 191 G HN 0.581 nan 8.290 nan 0.000 0.522 192 E N 0.911 120.784 120.200 -0.546 0.000 2.561 192 E HA 0.207 4.557 4.350 0.001 0.000 0.254 192 E C 1.724 178.295 176.600 -0.047 0.000 1.213 192 E CA -0.806 55.472 56.400 -0.202 0.000 0.995 192 E CB 1.491 31.089 29.700 -0.170 0.000 1.233 192 E HN 0.116 nan 8.360 nan 0.000 0.556 193 V N 0.614 120.609 119.914 0.134 0.000 2.427 193 V HA -0.129 3.991 4.120 0.001 0.000 0.248 193 V C 1.558 177.770 176.094 0.196 0.000 1.051 193 V CA 1.268 63.694 62.300 0.209 0.000 1.048 193 V CB -0.233 31.692 31.823 0.171 0.000 0.666 193 V HN 0.529 nan 8.190 nan 0.000 0.456 194 M N 3.130 122.790 119.600 0.100 0.000 2.146 194 M HA 0.294 4.775 4.480 0.001 0.000 0.357 194 M C -2.474 173.783 176.300 -0.072 0.000 1.261 194 M CA -1.869 53.495 55.300 0.107 0.000 1.106 194 M CB 1.450 34.111 32.600 0.101 0.000 1.612 194 M HN -0.016 nan 8.290 nan 0.000 0.470 195 P HA 0.069 nan 4.420 nan 0.000 0.262 195 P C 0.449 177.802 177.300 0.088 0.000 1.199 195 P CA 1.083 64.002 63.100 -0.303 0.000 0.763 195 P CB 0.366 31.612 31.700 -0.758 0.000 0.790 196 G N 1.765 110.611 108.800 0.076 0.000 2.176 196 G HA2 -0.213 3.747 3.960 0.001 0.000 0.232 196 G HA3 -0.213 3.747 3.960 0.001 0.000 0.232 196 G C -0.049 174.806 174.900 -0.074 0.000 0.986 196 G CA -0.178 44.972 45.100 0.084 0.000 0.643 196 G HN 0.674 nan 8.290 nan 0.000 0.522 197 Q N -0.777 118.846 119.800 -0.295 0.000 2.309 197 Q HA 0.664 5.005 4.340 0.001 0.000 0.264 197 Q C -0.894 174.737 176.000 -0.615 0.000 1.008 197 Q CA -1.004 54.592 55.803 -0.345 0.000 0.853 197 Q CB 1.306 29.894 28.738 -0.251 0.000 1.314 197 Q HN 0.324 nan 8.270 nan 0.000 0.448 198 W N 0.953 121.895 121.300 -0.596 0.000 3.047 198 W HA 0.481 5.141 4.660 0.000 0.000 0.341 198 W C -0.859 175.288 176.519 -0.620 0.000 1.225 198 W CA -0.539 56.455 57.345 -0.585 0.000 1.150 198 W CB 1.764 30.868 29.460 -0.594 0.000 1.470 198 W HN 0.569 nan 8.180 nan 0.000 0.578 199 E N 1.070 121.303 120.200 0.055 0.000 2.356 199 E HA 0.608 4.958 4.350 0.001 0.000 0.275 199 E C -1.669 175.084 176.600 0.256 0.000 0.904 199 E CA -0.777 55.655 56.400 0.053 0.000 0.757 199 E CB 2.011 31.697 29.700 -0.024 0.000 1.232 199 E HN 0.274 nan 8.360 nan 0.000 0.442 200 F N 0.298 120.341 119.950 0.156 0.000 2.626 200 F HA 0.627 5.155 4.527 0.000 0.000 0.311 200 F C -1.464 174.335 175.800 -0.002 0.000 1.088 200 F CA -0.893 57.133 58.000 0.043 0.000 0.949 200 F CB 1.404 40.450 39.000 0.077 0.000 1.322 200 F HN 0.221 nan 8.300 nan 0.000 0.461 201 Q N 1.642 121.546 119.800 0.174 0.000 2.330 201 Q HA 0.605 4.945 4.340 0.001 0.000 0.269 201 Q C -1.233 174.854 176.000 0.146 0.000 1.022 201 Q CA -0.908 54.928 55.803 0.055 0.000 0.796 201 Q CB 2.574 31.314 28.738 0.004 0.000 1.271 201 Q HN 0.674 nan 8.270 nan 0.000 0.450 202 V N 3.101 123.084 119.914 0.115 0.000 2.356 202 V HA 0.381 4.501 4.120 0.001 0.000 0.258 202 V C 0.847 176.938 176.094 -0.006 0.000 1.065 202 V CA -0.223 62.124 62.300 0.077 0.000 0.935 202 V CB 0.248 32.116 31.823 0.076 0.000 1.061 202 V HN 0.884 nan 8.190 nan 0.000 0.484 203 G N 7.074 115.861 108.800 -0.023 0.000 2.794 203 G HA2 0.159 4.119 3.960 0.001 0.000 0.249 203 G HA3 0.159 4.119 3.960 0.001 0.000 0.249 203 G C -2.197 172.617 174.900 -0.143 0.000 1.236 203 G CA -0.797 44.259 45.100 -0.074 0.000 0.880 203 G HN 0.579 nan 8.290 nan 0.000 0.586 204 P HA 0.091 nan 4.420 nan 0.000 0.257 204 P C -0.544 176.472 177.300 -0.474 0.000 1.189 204 P CA 0.462 63.330 63.100 -0.387 0.000 0.780 204 P CB 0.617 31.948 31.700 -0.615 0.000 0.772 205 S N 2.083 117.616 115.700 -0.279 0.000 2.542 205 S HA 0.420 4.891 4.470 0.001 0.000 0.293 205 S C -0.338 174.211 174.600 -0.085 0.000 1.089 205 S CA -0.789 57.290 58.200 -0.201 0.000 0.961 205 S CB 1.885 65.034 63.200 -0.084 0.000 1.062 205 S HN 0.398 nan 8.310 nan 0.000 0.483 206 V N 2.691 122.561 119.914 -0.073 0.000 2.383 206 V HA 0.794 4.914 4.120 0.001 0.000 0.275 206 V C 0.774 176.847 176.094 -0.035 0.000 1.036 206 V CA 0.876 63.211 62.300 0.059 0.000 0.889 206 V CB -0.135 31.760 31.823 0.120 0.000 0.985 206 V HN 1.281 nan 8.190 nan 0.000 0.459 207 G N 5.664 114.403 108.800 -0.101 0.000 2.611 207 G HA2 -0.378 3.582 3.960 0.001 0.000 0.301 207 G HA3 -0.378 3.582 3.960 0.001 0.000 0.301 207 G C 0.601 174.921 174.900 -0.968 0.000 1.233 207 G CA 0.917 45.446 45.100 -0.952 0.000 0.993 207 G HN 1.361 nan 8.290 nan 0.000 0.553 208 I N 2.033 122.174 120.570 -0.715 0.000 2.151 208 I HA -0.177 3.993 4.170 0.001 0.000 0.243 208 I C 3.192 179.301 176.117 -0.013 0.000 1.080 208 I CA 3.049 64.251 61.300 -0.165 0.000 1.339 208 I CB -0.599 37.453 38.000 0.087 0.000 1.039 208 I HN 0.997 nan 8.210 nan 0.000 0.409 209 S N -1.402 114.282 115.700 -0.027 0.000 2.465 209 S HA -0.204 4.266 4.470 0.001 0.000 0.241 209 S C 2.156 176.776 174.600 0.034 0.000 1.000 209 S CA 1.469 59.697 58.200 0.048 0.000 0.964 209 S CB -0.931 62.286 63.200 0.029 0.000 0.763 209 S HN 0.550 nan 8.310 nan 0.000 0.512 210 S N 1.728 117.401 115.700 -0.045 0.000 2.338 210 S HA 0.039 4.509 4.470 0.001 0.000 0.218 210 S C 2.150 176.687 174.600 -0.104 0.000 1.032 210 S CA 1.454 59.610 58.200 -0.074 0.000 0.999 210 S CB -1.409 61.720 63.200 -0.119 0.000 0.905 210 S HN 0.744 nan 8.310 nan 0.000 0.439 211 G N 1.124 109.855 108.800 -0.114 0.000 2.469 211 G HA2 -0.267 3.693 3.960 0.001 0.000 0.219 211 G HA3 -0.267 3.693 3.960 0.001 0.000 0.219 211 G C 1.160 175.972 174.900 -0.147 0.000 1.150 211 G CA 1.409 46.345 45.100 -0.274 0.000 0.763 211 G HN 0.528 nan 8.290 nan 0.000 0.561 212 D N 0.099 120.615 120.400 0.193 0.000 2.097 212 D HA -0.070 4.570 4.640 0.001 0.000 0.195 212 D C 2.666 179.086 176.300 0.201 0.000 0.989 212 D CA 1.027 55.215 54.000 0.314 0.000 0.827 212 D CB -0.310 40.701 40.800 0.352 0.000 0.966 212 D HN 0.397 nan 8.370 nan 0.000 0.456 213 Q N -0.099 119.772 119.800 0.119 0.000 2.046 213 Q HA -0.078 4.262 4.340 0.001 0.000 0.200 213 Q C 2.329 178.286 176.000 -0.072 0.000 0.975 213 Q CA 0.740 56.540 55.803 -0.005 0.000 0.836 213 Q CB 0.036 28.790 28.738 0.027 0.000 0.896 213 Q HN 0.105 nan 8.270 nan 0.000 0.428 214 V N -0.517 119.338 119.914 -0.098 0.000 2.332 214 V HA -0.276 3.845 4.120 0.001 0.000 0.248 214 V C 1.574 177.548 176.094 -0.199 0.000 1.055 214 V CA 1.823 64.023 62.300 -0.166 0.000 1.038 214 V CB -0.562 31.062 31.823 -0.332 0.000 0.651 214 V HN 0.494 nan 8.190 nan 0.000 0.450 215 W N -0.509 120.690 121.300 -0.169 0.000 2.379 215 W HA -0.134 4.526 4.660 0.000 0.000 0.307 215 W C 2.419 178.898 176.519 -0.065 0.000 1.200 215 W CA 1.259 58.521 57.345 -0.138 0.000 1.297 215 W CB -0.597 28.779 29.460 -0.140 0.000 1.140 215 W HN -0.018 nan 8.180 nan 0.000 0.507 216 V N 0.626 120.617 119.914 0.129 0.000 2.490 216 V HA -0.300 3.820 4.120 0.001 0.000 0.250 216 V C 2.236 178.326 176.094 -0.008 0.000 1.061 216 V CA 1.773 64.065 62.300 -0.013 0.000 1.064 216 V CB -1.533 30.068 31.823 -0.371 0.000 0.670 216 V HN 0.262 nan 8.190 nan 0.000 0.461 217 A N 0.194 122.981 122.820 -0.056 0.000 1.902 217 A HA -0.212 4.109 4.320 0.001 0.000 0.217 217 A C 2.395 180.038 177.584 0.098 0.000 1.181 217 A CA 1.740 53.744 52.037 -0.056 0.000 0.623 217 A CB -0.453 18.500 19.000 -0.077 0.000 0.818 217 A HN 0.497 nan 8.150 nan 0.000 0.443 218 R N -2.321 118.252 120.500 0.121 0.000 2.115 218 R HA -0.106 4.234 4.340 0.001 0.000 0.230 218 R C 2.099 178.494 176.300 0.159 0.000 1.111 218 R CA 1.475 57.647 56.100 0.120 0.000 0.976 218 R CB -0.433 29.839 30.300 -0.046 0.000 0.870 218 R HN 0.731 nan 8.270 nan 0.000 0.445 219 Y N 1.363 121.713 120.300 0.084 0.000 2.163 219 Y HA -0.148 4.402 4.550 0.000 0.000 0.288 219 Y C 1.922 177.878 175.900 0.093 0.000 1.136 219 Y CA 1.434 59.578 58.100 0.073 0.000 1.147 219 Y CB -0.127 38.370 38.460 0.062 0.000 0.987 219 Y HN -0.099 nan 8.280 nan 0.000 0.509 220 I N -0.304 120.389 120.570 0.204 0.000 2.286 220 I HA -0.287 3.883 4.170 0.001 0.000 0.248 220 I C 2.311 178.533 176.117 0.175 0.000 1.115 220 I CA 1.237 62.686 61.300 0.247 0.000 1.392 220 I CB -0.485 37.614 38.000 0.165 0.000 1.065 220 I HN 0.337 nan 8.210 nan 0.000 0.418 221 L N 1.081 122.327 121.223 0.039 0.000 1.994 221 L HA -0.246 4.095 4.340 0.001 0.000 0.208 221 L C 2.481 179.231 176.870 -0.200 0.000 1.071 221 L CA 2.036 56.717 54.840 -0.265 0.000 0.745 221 L CB -0.550 41.166 42.059 -0.572 0.000 0.892 221 L HN 0.188 nan 8.230 nan 0.000 0.431 222 E N -1.199 118.900 120.200 -0.168 0.000 2.106 222 E HA -0.194 4.156 4.350 0.001 0.000 0.192 222 E C 2.237 178.689 176.600 -0.247 0.000 0.984 222 E CA 0.571 56.858 56.400 -0.188 0.000 0.806 222 E CB 0.010 29.632 29.700 -0.130 0.000 0.750 222 E HN 0.311 nan 8.360 nan 0.000 0.458 223 R N 0.231 120.520 120.500 -0.351 0.000 2.120 223 R HA -0.100 4.240 4.340 0.001 0.000 0.234 223 R C 2.294 178.416 176.300 -0.297 0.000 1.123 223 R CA 0.900 56.717 56.100 -0.471 0.000 0.975 223 R CB -0.378 29.431 30.300 -0.818 0.000 0.866 223 R HN 0.381 nan 8.270 nan 0.000 0.446 224 I N 0.438 120.952 120.570 -0.092 0.000 2.233 224 I HA -0.240 3.930 4.170 0.001 0.000 0.243 224 I C 2.584 178.655 176.117 -0.077 0.000 1.093 224 I CA 1.668 62.966 61.300 -0.003 0.000 1.380 224 I CB -0.609 37.434 38.000 0.072 0.000 1.067 224 I HN 0.254 nan 8.210 nan 0.000 0.413 225 T N -1.391 113.093 114.554 -0.116 0.000 2.684 225 T HA -0.306 4.044 4.350 0.001 0.000 0.267 225 T C 1.747 176.379 174.700 -0.113 0.000 1.036 225 T CA 1.728 63.759 62.100 -0.115 0.000 1.148 225 T CB -0.640 68.146 68.868 -0.136 0.000 0.863 225 T HN 0.408 nan 8.240 nan 0.000 0.436 226 E N 0.796 120.910 120.200 -0.143 0.000 2.136 226 E HA -0.196 4.154 4.350 0.001 0.000 0.202 226 E C 2.202 178.733 176.600 -0.115 0.000 1.019 226 E CA 1.907 58.222 56.400 -0.141 0.000 0.819 226 E CB -0.372 29.216 29.700 -0.187 0.000 0.739 226 E HN 0.715 nan 8.360 nan 0.000 0.458 227 I N 0.372 120.874 120.570 -0.112 0.000 2.226 227 I HA -0.225 3.946 4.170 0.001 0.000 0.245 227 I C 2.436 178.519 176.117 -0.057 0.000 1.100 227 I CA 1.021 62.274 61.300 -0.078 0.000 1.374 227 I CB -0.340 37.627 38.000 -0.055 0.000 1.057 227 I HN 0.138 nan 8.210 nan 0.000 0.413 228 A N 0.470 123.256 122.820 -0.056 0.000 2.206 228 A HA 0.237 4.557 4.320 0.001 0.000 0.211 228 A C 1.748 179.305 177.584 -0.046 0.000 1.158 228 A CA 0.771 52.781 52.037 -0.044 0.000 0.761 228 A CB -0.693 18.281 19.000 -0.044 0.000 0.801 228 A HN 0.572 nan 8.150 nan 0.000 0.473 229 G N -1.014 107.751 108.800 -0.057 0.000 2.298 229 G HA2 -0.100 3.861 3.960 0.001 0.000 0.287 229 G HA3 -0.100 3.861 3.960 0.001 0.000 0.287 229 G C -0.152 174.714 174.900 -0.056 0.000 1.075 229 G CA 0.386 45.453 45.100 -0.055 0.000 0.960 229 G HN 0.910 nan 8.290 nan 0.000 0.502 230 V N -0.609 119.264 119.914 -0.068 0.000 2.876 230 V HA 0.689 4.809 4.120 0.001 0.000 0.312 230 V C 0.374 176.412 176.094 -0.092 0.000 1.085 230 V CA -0.861 61.396 62.300 -0.072 0.000 0.945 230 V CB 2.383 34.169 31.823 -0.061 0.000 1.017 230 V HN 0.367 nan 8.190 nan 0.000 0.428 231 V N 4.039 123.893 119.914 -0.100 0.000 2.532 231 V HA 0.555 4.676 4.120 0.001 0.000 0.295 231 V C -0.247 175.756 176.094 -0.151 0.000 1.041 231 V CA -0.620 61.608 62.300 -0.120 0.000 0.926 231 V CB 1.784 33.541 31.823 -0.110 0.000 0.992 231 V HN 0.662 nan 8.190 nan 0.000 0.457 232 V N 1.789 121.584 119.914 -0.199 0.000 2.532 232 V HA 0.796 4.916 4.120 0.001 0.000 0.295 232 V C 0.127 176.005 176.094 -0.360 0.000 1.041 232 V CA -0.445 61.672 62.300 -0.305 0.000 0.926 232 V CB 1.341 32.876 31.823 -0.480 0.000 0.992 232 V HN 0.978 nan 8.190 nan 0.000 0.457 233 T N -0.068 114.256 114.554 -0.383 0.000 2.863 233 T HA 0.662 5.012 4.350 0.001 0.000 0.285 233 T C -0.265 174.175 174.700 -0.432 0.000 1.009 233 T CA -0.333 61.565 62.100 -0.338 0.000 0.989 233 T CB 1.544 70.312 68.868 -0.167 0.000 1.004 233 T HN 0.357 nan 8.240 nan 0.000 0.455 234 F N 0.183 120.124 119.950 -0.014 0.000 2.660 234 F HA 0.220 4.747 4.527 0.000 0.000 0.302 234 F C 1.413 177.196 175.800 -0.028 0.000 1.103 234 F CA -0.783 57.205 58.000 -0.019 0.000 1.340 234 F CB 0.325 39.300 39.000 -0.041 0.000 1.048 234 F HN 0.609 nan 8.300 nan 0.000 0.551 235 D N 3.606 124.048 120.400 0.069 0.000 2.450 235 D HA -0.028 4.612 4.640 0.001 0.000 0.247 235 D C -1.426 174.888 176.300 0.023 0.000 1.162 235 D CA -1.153 52.871 54.000 0.039 0.000 0.879 235 D CB 1.407 42.208 40.800 0.000 0.000 1.163 235 D HN 0.052 nan 8.370 nan 0.000 0.472 236 P HA -0.127 nan 4.420 nan 0.000 0.221 236 P C 0.106 177.418 177.300 0.020 0.000 1.145 236 P CA 1.146 64.265 63.100 0.032 0.000 0.795 236 P CB 0.311 32.039 31.700 0.046 0.000 0.775 237 K N -0.606 119.802 120.400 0.014 0.000 2.832 237 K HA 0.288 4.608 4.320 0.001 0.000 0.243 237 K C -2.457 174.138 176.600 -0.010 0.000 1.117 237 K CA -1.314 54.979 56.287 0.010 0.000 1.068 237 K CB 1.010 33.534 32.500 0.040 0.000 1.286 237 K HN -0.237 nan 8.250 nan 0.000 0.553 238 P HA 0.067 nan 4.420 nan 0.000 0.221 238 P C -0.180 177.048 177.300 -0.121 0.000 1.155 238 P CA 0.337 63.371 63.100 -0.110 0.000 0.812 238 P CB 0.365 31.947 31.700 -0.197 0.000 0.801 239 I N 0.734 121.239 120.570 -0.109 0.000 2.436 239 I HA 0.371 4.542 4.170 0.001 0.000 0.289 239 I C -2.551 173.654 176.117 0.146 0.000 1.010 239 I CA -3.696 57.581 61.300 -0.039 0.000 1.098 239 I CB 1.263 39.133 38.000 -0.217 0.000 1.266 239 I HN -0.220 nan 8.210 nan 0.000 0.434 240 P HA 0.533 nan 4.420 nan 0.000 0.274 240 P C 0.382 177.861 177.300 0.297 0.000 1.246 240 P CA 0.322 63.549 63.100 0.212 0.000 0.795 240 P CB 0.906 32.717 31.700 0.185 0.000 1.006 241 G N 0.933 109.853 108.800 0.200 0.000 2.466 241 G HA2 -0.185 3.775 3.960 0.001 0.000 0.218 241 G HA3 -0.185 3.775 3.960 0.001 0.000 0.218 241 G C -0.701 174.229 174.900 0.051 0.000 1.237 241 G CA -0.082 45.099 45.100 0.136 0.000 0.954 241 G HN 0.569 nan 8.290 nan 0.000 0.580 242 D N 1.218 121.494 120.400 -0.206 0.000 2.896 242 D HA 0.505 5.145 4.640 0.001 0.000 0.240 242 D C -0.783 175.029 176.300 -0.813 0.000 1.193 242 D CA 0.008 53.801 54.000 -0.346 0.000 0.983 242 D CB -0.508 40.048 40.800 -0.407 0.000 1.074 242 D HN 0.439 nan 8.370 nan 0.000 0.496 243 W N 0.629 121.809 121.300 -0.200 0.000 3.274 243 W HA 0.325 4.985 4.660 0.000 0.000 0.327 243 W C -0.008 176.249 176.519 -0.437 0.000 1.172 243 W CA -1.244 55.986 57.345 -0.192 0.000 1.217 243 W CB 0.615 30.087 29.460 0.021 0.000 1.376 243 W HN -0.205 nan 8.180 nan 0.000 0.507 244 N N 0.997 119.661 118.700 -0.061 0.000 2.407 244 N HA 0.280 5.021 4.740 0.001 0.000 0.250 244 N C 0.506 175.993 175.510 -0.038 0.000 1.236 244 N CA 0.754 53.748 53.050 -0.093 0.000 0.879 244 N CB 0.580 39.089 38.487 0.037 0.000 1.088 244 N HN 0.635 nan 8.380 nan 0.000 0.450 245 G N -0.592 108.196 108.800 -0.020 0.000 2.543 245 G HA2 0.640 4.601 3.960 0.001 0.000 0.290 245 G HA3 0.640 4.601 3.960 0.001 0.000 0.290 245 G C -1.143 173.756 174.900 -0.001 0.000 1.310 245 G CA -0.383 44.719 45.100 0.003 0.000 1.025 245 G HN 0.648 nan 8.290 nan 0.000 0.502 246 A N -0.920 121.896 122.820 -0.007 0.000 2.335 246 A HA 0.811 5.131 4.320 0.001 0.000 0.304 246 A C 0.185 177.749 177.584 -0.033 0.000 1.118 246 A CA 0.069 52.086 52.037 -0.035 0.000 0.757 246 A CB 1.403 20.380 19.000 -0.039 0.000 1.188 246 A HN 1.393 nan 8.150 nan 0.000 0.460 247 G N 0.030 108.771 108.800 -0.097 0.000 2.537 247 G HA2 0.659 4.620 3.960 0.001 0.000 0.323 247 G HA3 0.659 4.620 3.960 0.001 0.000 0.323 247 G C -0.187 174.568 174.900 -0.242 0.000 1.207 247 G CA -0.051 44.981 45.100 -0.114 0.000 0.976 247 G HN 1.620 nan 8.290 nan 0.000 0.487 248 A N 0.560 123.269 122.820 -0.186 0.000 3.150 248 A HA 0.499 4.819 4.320 0.001 0.000 0.328 248 A C 0.085 177.587 177.584 -0.137 0.000 1.104 248 A CA -0.592 51.306 52.037 -0.232 0.000 0.937 248 A CB -0.845 18.005 19.000 -0.250 0.000 1.073 248 A HN 0.769 nan 8.150 nan 0.000 0.497 249 H N 0.779 119.793 119.070 -0.092 0.000 3.167 249 H HA 0.084 4.640 4.556 0.000 0.000 0.306 249 H C 0.061 175.346 175.328 -0.071 0.000 0.965 249 H CA 0.626 56.643 56.048 -0.051 0.000 1.408 249 H CB 0.449 30.212 29.762 0.001 0.000 1.406 249 H HN 0.362 nan 8.280 nan 0.000 0.576 250 T N 5.099 119.693 114.554 0.067 0.000 2.756 250 T HA 0.144 4.495 4.350 0.001 0.000 0.290 250 T C 0.262 174.999 174.700 0.061 0.000 0.985 250 T CA -0.963 61.159 62.100 0.037 0.000 0.955 250 T CB 0.360 69.227 68.868 -0.002 0.000 0.930 250 T HN 0.568 nan 8.240 nan 0.000 0.451 251 N N 2.623 121.346 118.700 0.037 0.000 2.509 251 N HA 0.420 5.160 4.740 0.001 0.000 0.287 251 N C -1.191 174.311 175.510 -0.012 0.000 1.121 251 N CA -0.427 52.607 53.050 -0.028 0.000 0.977 251 N CB 1.962 40.342 38.487 -0.178 0.000 1.167 251 N HN 0.659 nan 8.380 nan 0.000 0.476 252 Y N 0.070 120.171 120.300 -0.332 0.000 2.513 252 Y HA 0.345 4.896 4.550 0.001 0.000 0.340 252 Y C -1.129 174.605 175.900 -0.276 0.000 1.055 252 Y CA -0.602 57.249 58.100 -0.416 0.000 1.020 252 Y CB 1.543 39.657 38.460 -0.576 0.000 1.301 252 Y HN 0.647 nan 8.280 nan 0.000 0.453 253 S N 2.537 117.808 115.700 -0.716 0.000 2.547 253 S HA 0.728 5.198 4.470 0.001 0.000 0.270 253 S C -1.177 172.997 174.600 -0.711 0.000 1.150 253 S CA -0.357 57.489 58.200 -0.590 0.000 0.850 253 S CB 1.580 64.678 63.200 -0.170 0.000 1.118 253 S HN 0.927 nan 8.310 nan 0.000 0.461 254 T N -0.605 113.637 114.554 -0.520 0.000 2.942 254 T HA 0.588 4.938 4.350 0.001 0.000 0.289 254 T C 0.898 175.405 174.700 -0.322 0.000 1.044 254 T CA -0.453 61.429 62.100 -0.364 0.000 1.023 254 T CB 1.483 70.231 68.868 -0.200 0.000 1.123 254 T HN 0.665 nan 8.240 nan 0.000 0.512 255 E N 1.532 121.562 120.200 -0.283 0.000 2.095 255 E HA -0.248 4.102 4.350 0.001 0.000 0.212 255 E C 2.178 178.671 176.600 -0.177 0.000 1.044 255 E CA 2.701 58.952 56.400 -0.248 0.000 0.857 255 E CB -0.825 28.785 29.700 -0.149 0.000 0.764 255 E HN 0.791 nan 8.360 nan 0.000 0.462 256 S N -0.845 114.785 115.700 -0.116 0.000 2.447 256 S HA -0.114 4.357 4.470 0.001 0.000 0.233 256 S C 2.047 176.606 174.600 -0.069 0.000 1.006 256 S CA 1.306 59.462 58.200 -0.074 0.000 0.957 256 S CB -0.240 62.936 63.200 -0.040 0.000 0.773 256 S HN 0.250 nan 8.310 nan 0.000 0.507 257 M N 1.314 120.856 119.600 -0.097 0.000 2.388 257 M HA 0.081 4.561 4.480 0.001 0.000 0.265 257 M C 2.151 178.413 176.300 -0.065 0.000 1.088 257 M CA 0.851 56.116 55.300 -0.059 0.000 1.134 257 M CB -0.081 32.482 32.600 -0.061 0.000 1.384 257 M HN 0.429 nan 8.290 nan 0.000 0.447 258 R N -0.308 120.115 120.500 -0.130 0.000 2.312 258 R HA 0.237 4.577 4.340 0.001 0.000 0.205 258 R C 0.745 176.991 176.300 -0.091 0.000 0.904 258 R CA -0.022 56.006 56.100 -0.119 0.000 1.052 258 R CB 0.131 30.305 30.300 -0.210 0.000 1.014 258 R HN 0.111 nan 8.270 nan 0.000 0.503 259 K N 1.548 121.898 120.400 -0.083 0.000 2.179 259 K HA 0.071 4.392 4.320 0.001 0.000 0.238 259 K C -0.348 176.236 176.600 -0.026 0.000 1.033 259 K CA -0.597 55.658 56.287 -0.054 0.000 0.926 259 K CB 0.732 33.199 32.500 -0.055 0.000 1.151 259 K HN -0.206 nan 8.250 nan 0.000 0.492 260 E N -0.018 120.173 120.200 -0.015 0.000 2.452 260 E HA 0.049 4.399 4.350 0.001 0.000 0.261 260 E C -0.077 176.528 176.600 0.008 0.000 0.987 260 E CA 1.566 57.966 56.400 -0.001 0.000 0.926 260 E CB 0.256 29.956 29.700 0.000 0.000 0.934 260 E HN 0.674 nan 8.360 nan 0.000 0.452 261 G N 3.235 112.050 108.800 0.026 0.000 2.395 261 G HA2 -0.259 3.702 3.960 0.001 0.000 0.300 261 G HA3 -0.259 3.702 3.960 0.001 0.000 0.300 261 G C 0.830 175.755 174.900 0.043 0.000 0.998 261 G CA 0.511 45.638 45.100 0.044 0.000 1.046 261 G HN 0.733 nan 8.290 nan 0.000 0.513 262 G N -0.863 107.967 108.800 0.050 0.000 2.623 262 G HA2 0.003 3.963 3.960 0.001 0.000 0.214 262 G HA3 0.003 3.963 3.960 0.001 0.000 0.214 262 G C 1.273 176.241 174.900 0.114 0.000 1.138 262 G CA 1.098 46.226 45.100 0.048 0.000 0.794 262 G HN 0.566 nan 8.290 nan 0.000 0.535 263 Y N 1.722 122.008 120.300 -0.023 0.000 2.483 263 Y HA -0.028 4.522 4.550 0.000 0.000 0.291 263 Y C 2.348 178.226 175.900 -0.037 0.000 1.143 263 Y CA 0.784 58.869 58.100 -0.025 0.000 1.289 263 Y CB 0.154 38.607 38.460 -0.011 0.000 0.983 263 Y HN 0.191 nan 8.280 nan 0.000 0.556 264 E N -0.821 119.360 120.200 -0.030 0.000 2.112 264 E HA -0.067 4.283 4.350 0.001 0.000 0.190 264 E C 2.388 178.931 176.600 -0.095 0.000 0.979 264 E CA 1.194 57.523 56.400 -0.119 0.000 0.814 264 E CB -0.382 29.278 29.700 -0.067 0.000 0.762 264 E HN 0.382 nan 8.360 nan 0.000 0.460 265 V N 1.308 121.200 119.914 -0.036 0.000 2.548 265 V HA -0.156 3.964 4.120 0.001 0.000 0.249 265 V C 2.384 178.462 176.094 -0.027 0.000 1.055 265 V CA 0.953 63.240 62.300 -0.021 0.000 1.065 265 V CB -0.497 31.328 31.823 0.004 0.000 0.681 265 V HN 0.138 nan 8.190 nan 0.000 0.462 266 I N 0.111 120.670 120.570 -0.018 0.000 2.113 266 I HA -0.249 3.921 4.170 0.001 0.000 0.238 266 I C 2.675 178.607 176.117 -0.309 0.000 1.070 266 I CA 1.787 63.049 61.300 -0.064 0.000 1.332 266 I CB -0.416 37.651 38.000 0.112 0.000 1.044 266 I HN 0.233 nan 8.210 nan 0.000 0.402 267 K N 0.851 121.041 120.400 -0.350 0.000 2.074 267 K HA -0.206 4.114 4.320 0.001 0.000 0.209 267 K C 2.225 178.638 176.600 -0.311 0.000 1.048 267 K CA 1.655 57.669 56.287 -0.455 0.000 0.926 267 K CB -0.334 31.937 32.500 -0.382 0.000 0.713 267 K HN 0.348 nan 8.250 nan 0.000 0.444 268 A N 1.482 124.186 122.820 -0.193 0.000 1.902 268 A HA -0.152 4.169 4.320 0.001 0.000 0.217 268 A C 2.367 179.896 177.584 -0.093 0.000 1.181 268 A CA 1.946 53.916 52.037 -0.112 0.000 0.623 268 A CB -0.665 18.296 19.000 -0.065 0.000 0.818 268 A HN 0.360 nan 8.150 nan 0.000 0.443 269 A N -0.014 122.743 122.820 -0.104 0.000 1.855 269 A HA -0.050 4.270 4.320 0.001 0.000 0.215 269 A C 2.113 179.602 177.584 -0.158 0.000 1.191 269 A CA 1.425 53.439 52.037 -0.038 0.000 0.613 269 A CB -0.654 18.392 19.000 0.077 0.000 0.829 269 A HN 0.476 nan 8.150 nan 0.000 0.442 270 I N -0.541 119.777 120.570 -0.418 0.000 2.151 270 I HA -0.303 3.867 4.170 0.001 0.000 0.243 270 I C 2.579 178.552 176.117 -0.240 0.000 1.080 270 I CA 1.880 62.921 61.300 -0.432 0.000 1.339 270 I CB -0.355 37.167 38.000 -0.795 0.000 1.039 270 I HN 0.338 nan 8.210 nan 0.000 0.409 271 E N 1.500 121.572 120.200 -0.213 0.000 2.070 271 E HA -0.239 4.111 4.350 0.001 0.000 0.197 271 E C 2.066 178.610 176.600 -0.094 0.000 1.004 271 E CA 1.670 57.996 56.400 -0.123 0.000 0.805 271 E CB -0.085 29.569 29.700 -0.076 0.000 0.744 271 E HN 0.344 nan 8.360 nan 0.000 0.451 272 K N -0.251 120.140 120.400 -0.015 0.000 2.097 272 K HA -0.092 4.229 4.320 0.001 0.000 0.206 272 K C 2.297 178.873 176.600 -0.041 0.000 1.049 272 K CA 1.093 57.456 56.287 0.127 0.000 0.933 272 K CB -0.200 32.452 32.500 0.254 0.000 0.717 272 K HN 0.197 nan 8.250 nan 0.000 0.442 273 L N 1.202 122.351 121.223 -0.123 0.000 2.141 273 L HA -0.156 4.184 4.340 0.001 0.000 0.209 273 L C 2.607 179.196 176.870 -0.468 0.000 1.094 273 L CA 1.079 55.802 54.840 -0.195 0.000 0.763 273 L CB -0.264 41.839 42.059 0.073 0.000 0.908 273 L HN 0.177 nan 8.230 nan 0.000 0.437 274 K N 0.664 120.587 120.400 -0.795 0.000 2.097 274 K HA -0.174 4.147 4.320 0.001 0.000 0.206 274 K C 2.047 178.338 176.600 -0.515 0.000 1.049 274 K CA 1.226 56.770 56.287 -1.239 0.000 0.933 274 K CB -0.027 31.886 32.500 -0.978 0.000 0.717 274 K HN 0.269 nan 8.250 nan 0.000 0.442 275 L N 0.149 121.198 121.223 -0.289 0.000 2.201 275 L HA -0.088 4.253 4.340 0.001 0.000 0.212 275 L C 1.895 178.648 176.870 -0.194 0.000 1.105 275 L CA 0.981 55.744 54.840 -0.127 0.000 0.775 275 L CB -0.161 41.952 42.059 0.090 0.000 0.913 275 L HN 0.099 nan 8.230 nan 0.000 0.440 276 R N -1.653 118.633 120.500 -0.357 0.000 2.468 276 R HA 0.057 4.397 4.340 0.001 0.000 0.280 276 R C 1.635 177.706 176.300 -0.382 0.000 0.963 276 R CA -0.164 55.656 56.100 -0.466 0.000 1.083 276 R CB -0.102 29.719 30.300 -0.799 0.000 1.200 276 R HN 0.331 nan 8.270 nan 0.000 0.541 277 H N 2.286 121.169 119.070 -0.312 0.000 2.292 277 H HA -0.225 4.332 4.556 0.000 0.000 0.292 277 H C 1.592 176.864 175.328 -0.093 0.000 1.100 277 H CA 2.128 58.105 56.048 -0.119 0.000 1.238 277 H CB 0.431 30.215 29.762 0.037 0.000 1.355 277 H HN -0.054 nan 8.280 nan 0.000 0.484 278 K N 0.566 120.989 120.400 0.038 0.000 2.052 278 K HA -0.183 4.138 4.320 0.001 0.000 0.215 278 K C 2.245 178.787 176.600 -0.097 0.000 1.053 278 K CA 2.382 58.669 56.287 -0.000 0.000 0.934 278 K CB -0.159 32.352 32.500 0.019 0.000 0.717 278 K HN 0.635 nan 8.250 nan 0.000 0.450 279 E N -1.638 118.487 120.200 -0.123 0.000 2.442 279 E HA -0.116 4.235 4.350 0.001 0.000 0.195 279 E C 1.700 178.252 176.600 -0.080 0.000 1.030 279 E CA 0.809 57.150 56.400 -0.097 0.000 0.869 279 E CB -0.262 29.378 29.700 -0.101 0.000 0.857 279 E HN 0.577 nan 8.360 nan 0.000 0.505 280 H N 0.713 119.565 119.070 -0.363 0.000 2.343 280 H HA 0.063 4.620 4.556 0.000 0.000 0.303 280 H C 2.151 177.002 175.328 -0.795 0.000 1.068 280 H CA 0.596 56.270 56.048 -0.623 0.000 1.359 280 H CB 0.366 29.684 29.762 -0.739 0.000 1.402 280 H HN 0.040 nan 8.280 nan 0.000 0.515 281 I N 1.253 121.523 120.570 -0.501 0.000 2.236 281 I HA -0.273 3.897 4.170 0.001 0.000 0.249 281 I C 2.686 178.729 176.117 -0.124 0.000 1.102 281 I CA 1.139 62.249 61.300 -0.316 0.000 1.365 281 I CB -1.131 36.705 38.000 -0.272 0.000 1.051 281 I HN 0.248 nan 8.210 nan 0.000 0.420 282 A N 0.244 123.000 122.820 -0.105 0.000 2.019 282 A HA -0.008 4.312 4.320 0.001 0.000 0.219 282 A C 2.283 179.871 177.584 0.006 0.000 1.164 282 A CA 1.821 53.839 52.037 -0.031 0.000 0.644 282 A CB -0.400 18.583 19.000 -0.029 0.000 0.805 282 A HN 0.455 nan 8.150 nan 0.000 0.449 283 A N -2.781 120.044 122.820 0.008 0.000 2.382 283 A HA 0.342 4.662 4.320 0.001 0.000 0.228 283 A C 1.166 178.884 177.584 0.224 0.000 1.217 283 A CA -0.278 51.811 52.037 0.085 0.000 0.923 283 A CB -0.275 18.761 19.000 0.060 0.000 0.979 283 A HN 0.548 nan 8.150 nan 0.000 0.515 284 Y N 1.162 121.440 120.300 -0.037 0.000 2.473 284 Y HA 0.283 4.833 4.550 0.000 0.000 0.329 284 Y C 1.328 177.218 175.900 -0.017 0.000 1.207 284 Y CA 0.125 58.203 58.100 -0.036 0.000 1.266 284 Y CB -0.260 38.184 38.460 -0.026 0.000 1.091 284 Y HN 0.485 nan 8.280 nan 0.000 0.501 285 G N 1.835 110.711 108.800 0.126 0.000 2.785 285 G HA2 -0.194 3.766 3.960 0.001 0.000 0.686 285 G HA3 -0.194 3.766 3.960 0.001 0.000 0.686 285 G C -0.739 174.206 174.900 0.074 0.000 1.155 285 G CA -0.798 44.345 45.100 0.072 0.000 0.760 285 G HN 0.394 nan 8.290 nan 0.000 0.624 286 E N 0.941 121.178 120.200 0.062 0.000 2.349 286 E HA 0.584 4.935 4.350 0.001 0.000 0.265 286 E C 1.199 177.833 176.600 0.057 0.000 1.064 286 E CA -0.211 56.224 56.400 0.058 0.000 0.886 286 E CB 1.482 31.214 29.700 0.053 0.000 1.036 286 E HN 2.421 nan 8.360 nan 0.000 0.413 287 G N 2.695 111.528 108.800 0.055 0.000 2.195 287 G HA2 -0.385 3.575 3.960 0.001 0.000 0.246 287 G HA3 -0.385 3.575 3.960 0.001 0.000 0.246 287 G C 0.765 175.701 174.900 0.061 0.000 0.984 287 G CA 0.388 45.521 45.100 0.054 0.000 0.633 287 G HN 0.746 nan 8.290 nan 0.000 0.525 288 N N 0.449 119.189 118.700 0.068 0.000 2.364 288 N HA -0.079 4.662 4.740 0.001 0.000 0.183 288 N C 1.958 177.517 175.510 0.081 0.000 1.022 288 N CA 1.469 54.566 53.050 0.079 0.000 0.883 288 N CB -0.056 38.488 38.487 0.095 0.000 0.965 288 N HN 0.658 nan 8.380 nan 0.000 0.438 289 E N 0.450 120.694 120.200 0.073 0.000 2.160 289 E HA -0.175 4.176 4.350 0.001 0.000 0.195 289 E C 1.566 178.210 176.600 0.074 0.000 0.991 289 E CA 0.962 57.405 56.400 0.072 0.000 0.810 289 E CB -0.047 29.690 29.700 0.062 0.000 0.742 289 E HN 0.372 nan 8.360 nan 0.000 0.466 290 R N 0.162 120.704 120.500 0.071 0.000 2.193 290 R HA 0.107 4.447 4.340 0.001 0.000 0.213 290 R C 2.260 178.610 176.300 0.083 0.000 1.055 290 R CA 0.808 56.952 56.100 0.074 0.000 0.995 290 R CB -0.040 30.300 30.300 0.066 0.000 0.893 290 R HN 0.102 nan 8.270 nan 0.000 0.459 291 R N 0.935 121.486 120.500 0.085 0.000 2.062 291 R HA 0.106 4.446 4.340 0.001 0.000 0.218 291 R C 0.341 176.709 176.300 0.112 0.000 1.161 291 R CA 0.333 56.489 56.100 0.094 0.000 0.994 291 R CB 0.105 30.457 30.300 0.086 0.000 0.888 291 R HN 0.019 nan 8.270 nan 0.000 0.442 292 L N 2.893 124.181 121.223 0.108 0.000 2.462 292 L HA 0.126 4.466 4.340 0.001 0.000 0.283 292 L C 0.496 177.425 176.870 0.099 0.000 1.166 292 L CA -0.046 54.861 54.840 0.112 0.000 0.964 292 L CB 1.168 43.301 42.059 0.123 0.000 1.294 292 L HN 0.459 nan 8.230 nan 0.000 0.449 293 T N -3.131 111.480 114.554 0.095 0.000 3.004 293 T HA 0.279 4.629 4.350 0.001 0.000 0.266 293 T C 1.311 176.038 174.700 0.045 0.000 0.986 293 T CA 0.339 62.484 62.100 0.075 0.000 0.902 293 T CB 0.989 69.912 68.868 0.091 0.000 1.118 293 T HN 0.669 nan 8.240 nan 0.000 0.522 294 G N 1.701 110.527 108.800 0.043 0.000 2.268 294 G HA2 -0.250 3.710 3.960 0.001 0.000 0.240 294 G HA3 -0.250 3.710 3.960 0.001 0.000 0.240 294 G C 0.257 175.144 174.900 -0.022 0.000 1.010 294 G CA -0.004 45.102 45.100 0.011 0.000 0.618 294 G HN 0.710 nan 8.290 nan 0.000 0.516 295 R N -0.528 119.945 120.500 -0.044 0.000 2.553 295 R HA 0.600 4.941 4.340 0.001 0.000 0.263 295 R C 0.882 177.134 176.300 -0.081 0.000 1.066 295 R CA -0.348 55.650 56.100 -0.170 0.000 1.135 295 R CB 0.237 30.323 30.300 -0.355 0.000 1.148 295 R HN 0.409 nan 8.270 nan 0.000 0.558 296 H N 0.980 120.052 119.070 0.004 0.000 2.886 296 H HA -0.148 4.409 4.556 0.000 0.000 0.294 296 H C -0.744 174.602 175.328 0.030 0.000 1.246 296 H CA 1.005 57.063 56.048 0.017 0.000 1.142 296 H CB -1.639 28.145 29.762 0.037 0.000 1.358 296 H HN 0.861 nan 8.280 nan 0.000 0.406 297 E N -1.138 119.112 120.200 0.083 0.000 2.416 297 E HA -0.181 4.169 4.350 0.001 0.000 0.249 297 E C 0.136 176.786 176.600 0.083 0.000 1.124 297 E CA 1.025 57.464 56.400 0.064 0.000 0.732 297 E CB -1.151 28.591 29.700 0.070 0.000 1.286 297 E HN 0.773 nan 8.360 nan 0.000 0.394 298 T N -3.383 111.217 114.554 0.076 0.000 2.901 298 T HA 0.801 5.152 4.350 0.001 0.000 0.293 298 T C -0.266 174.462 174.700 0.046 0.000 1.084 298 T CA -0.518 61.630 62.100 0.079 0.000 1.008 298 T CB 2.278 71.214 68.868 0.114 0.000 1.170 298 T HN 0.374 nan 8.240 nan 0.000 0.509 299 A N 0.908 123.756 122.820 0.048 0.000 2.312 299 A HA 0.649 4.969 4.320 0.001 0.000 0.326 299 A C -0.093 177.529 177.584 0.063 0.000 1.172 299 A CA -0.661 51.395 52.037 0.031 0.000 0.821 299 A CB 0.475 19.476 19.000 0.001 0.000 1.166 299 A HN 1.000 nan 8.150 nan 0.000 0.493 300 D N 1.191 121.620 120.400 0.048 0.000 2.525 300 D HA 0.041 4.681 4.640 0.001 0.000 0.235 300 D C 1.249 177.615 176.300 0.111 0.000 1.137 300 D CA 0.368 54.407 54.000 0.065 0.000 0.868 300 D CB 0.249 41.074 40.800 0.040 0.000 1.180 300 D HN 0.378 nan 8.370 nan 0.000 0.465 301 I N 1.993 122.642 120.570 0.131 0.000 2.264 301 I HA -0.252 3.918 4.170 0.001 0.000 0.248 301 I C 1.728 178.005 176.117 0.267 0.000 1.111 301 I CA 0.890 62.303 61.300 0.189 0.000 1.382 301 I CB -0.478 37.605 38.000 0.137 0.000 1.060 301 I HN 0.368 nan 8.210 nan 0.000 0.418 302 N N 0.559 119.353 118.700 0.157 0.000 2.333 302 N HA -0.017 4.723 4.740 0.001 0.000 0.178 302 N C 1.002 176.533 175.510 0.034 0.000 1.018 302 N CA 1.257 54.380 53.050 0.121 0.000 0.882 302 N CB -0.173 38.359 38.487 0.075 0.000 0.984 302 N HN 0.527 nan 8.380 nan 0.000 0.434 303 T N -1.670 112.883 114.554 -0.002 0.000 2.907 303 T HA 0.440 4.791 4.350 0.001 0.000 0.284 303 T C -0.427 174.164 174.700 -0.182 0.000 1.004 303 T CA -0.792 61.268 62.100 -0.067 0.000 1.063 303 T CB 1.461 70.315 68.868 -0.022 0.000 0.992 303 T HN 0.013 nan 8.240 nan 0.000 0.483 304 F N 2.574 122.306 119.950 -0.364 0.000 2.436 304 F HA 0.605 5.132 4.527 0.000 0.000 0.340 304 F C 0.085 175.861 175.800 -0.039 0.000 1.113 304 F CA -0.176 57.662 58.000 -0.269 0.000 1.022 304 F CB 1.357 40.173 39.000 -0.306 0.000 1.128 304 F HN 1.000 nan 8.300 nan 0.000 0.466 305 S N 5.523 120.951 115.700 -0.454 0.000 2.651 305 S HA 0.722 5.192 4.470 0.001 0.000 0.279 305 S C -1.584 172.894 174.600 -0.204 0.000 1.148 305 S CA -0.817 57.269 58.200 -0.189 0.000 0.837 305 S CB 2.224 65.350 63.200 -0.123 0.000 1.138 305 S HN 0.977 nan 8.310 nan 0.000 0.478 306 W N -0.026 121.190 121.300 -0.139 0.000 3.479 306 W HA 0.707 5.368 4.660 0.000 0.000 0.304 306 W C -0.901 175.611 176.519 -0.011 0.000 1.243 306 W CA -0.816 56.483 57.345 -0.076 0.000 1.202 306 W CB 0.892 30.351 29.460 -0.002 0.000 1.346 306 W HN 1.136 nan 8.180 nan 0.000 0.539 307 G N 0.536 109.404 108.800 0.114 0.000 2.921 307 G HA2 0.546 4.506 3.960 0.001 0.000 0.291 307 G HA3 0.546 4.506 3.960 0.001 0.000 0.291 307 G C -0.960 174.046 174.900 0.178 0.000 1.370 307 G CA -0.350 44.725 45.100 -0.041 0.000 0.847 307 G HN 0.381 nan 8.290 nan 0.000 0.532 308 V N 0.396 120.367 119.914 0.094 0.000 2.465 308 V HA 0.279 4.399 4.120 0.001 0.000 0.230 308 V C 2.587 178.732 176.094 0.086 0.000 1.084 308 V CA 1.742 64.123 62.300 0.135 0.000 1.092 308 V CB -0.158 31.731 31.823 0.111 0.000 0.730 308 V HN 0.841 nan 8.190 nan 0.000 0.491 309 A N 0.546 123.392 122.820 0.043 0.000 2.411 309 A HA 0.225 4.545 4.320 0.001 0.000 0.251 309 A C 0.590 178.187 177.584 0.022 0.000 1.317 309 A CA -0.010 52.046 52.037 0.032 0.000 0.904 309 A CB -0.880 18.131 19.000 0.017 0.000 0.993 309 A HN 0.479 nan 8.150 nan 0.000 0.504 310 N N 0.548 119.263 118.700 0.026 0.000 2.415 310 N HA 0.198 4.939 4.740 0.001 0.000 0.246 310 N C 0.819 176.332 175.510 0.005 0.000 1.078 310 N CA -0.147 52.906 53.050 0.004 0.000 0.942 310 N CB 0.396 38.875 38.487 -0.015 0.000 1.140 310 N HN 0.298 nan 8.380 nan 0.000 0.501 311 R N 1.831 122.327 120.500 -0.006 0.000 2.276 311 R HA 0.076 4.417 4.340 0.001 0.000 0.203 311 R C 1.473 177.765 176.300 -0.014 0.000 1.017 311 R CA 0.697 56.791 56.100 -0.012 0.000 1.010 311 R CB 0.230 30.525 30.300 -0.008 0.000 0.900 311 R HN 0.576 nan 8.270 nan 0.000 0.469 312 G N 0.212 109.000 108.800 -0.020 0.000 2.848 312 G HA2 0.082 4.042 3.960 0.001 0.000 0.208 312 G HA3 0.082 4.042 3.960 0.001 0.000 0.208 312 G C 0.331 175.215 174.900 -0.028 0.000 1.152 312 G CA 0.252 45.338 45.100 -0.023 0.000 0.789 312 G HN 0.296 nan 8.290 nan 0.000 0.531 313 A N -0.438 122.365 122.820 -0.029 0.000 2.252 313 A HA 0.680 5.001 4.320 0.001 0.000 0.305 313 A C 1.478 179.030 177.584 -0.054 0.000 1.097 313 A CA 0.107 52.117 52.037 -0.045 0.000 0.849 313 A CB 1.006 19.994 19.000 -0.019 0.000 1.142 313 A HN 0.075 nan 8.150 nan 0.000 0.499 314 S N -1.248 114.370 115.700 -0.136 0.000 2.406 314 S HA 0.122 4.592 4.470 0.001 0.000 0.224 314 S C 0.495 175.050 174.600 -0.075 0.000 1.030 314 S CA 0.778 58.883 58.200 -0.157 0.000 0.958 314 S CB -0.032 62.909 63.200 -0.430 0.000 0.811 314 S HN 0.498 nan 8.310 nan 0.000 0.489 315 V N 1.207 121.091 119.914 -0.050 0.000 2.823 315 V HA 0.560 4.680 4.120 0.001 0.000 0.312 315 V C -0.361 175.857 176.094 0.207 0.000 1.072 315 V CA -1.020 61.372 62.300 0.152 0.000 0.937 315 V CB 2.082 34.038 31.823 0.222 0.000 1.013 315 V HN 0.236 nan 8.190 nan 0.000 0.430 316 R N 2.296 122.938 120.500 0.236 0.000 2.628 316 R HA 0.805 5.145 4.340 0.001 0.000 0.288 316 R C -2.242 174.218 176.300 0.267 0.000 0.980 316 R CA -0.456 55.777 56.100 0.221 0.000 0.891 316 R CB 2.266 32.639 30.300 0.122 0.000 1.188 316 R HN 0.484 nan 8.270 nan 0.000 0.450 317 V N 3.690 123.756 119.914 0.254 0.000 2.350 317 V HA 0.415 4.535 4.120 0.001 0.000 0.285 317 V C 0.815 176.949 176.094 0.067 0.000 1.014 317 V CA -0.644 61.767 62.300 0.185 0.000 0.831 317 V CB 1.268 33.229 31.823 0.230 0.000 1.000 317 V HN 0.980 nan 8.190 nan 0.000 0.433 318 G N 3.785 112.571 108.800 -0.023 0.000 2.464 318 G HA2 0.046 4.006 3.960 0.001 0.000 0.231 318 G HA3 0.046 4.006 3.960 0.001 0.000 0.231 318 G C 1.000 175.855 174.900 -0.074 0.000 1.267 318 G CA -0.237 44.833 45.100 -0.050 0.000 0.863 318 G HN 0.621 nan 8.290 nan 0.000 0.559 319 R N 0.565 121.044 120.500 -0.035 0.000 2.113 319 R HA -0.137 4.204 4.340 0.001 0.000 0.244 319 R C 2.284 178.536 176.300 -0.080 0.000 1.142 319 R CA 1.749 57.825 56.100 -0.042 0.000 0.953 319 R CB -0.646 29.646 30.300 -0.014 0.000 0.860 319 R HN 0.875 nan 8.270 nan 0.000 0.438 320 E N -0.175 119.977 120.200 -0.080 0.000 2.077 320 E HA -0.156 4.194 4.350 0.001 0.000 0.193 320 E C 1.634 178.146 176.600 -0.147 0.000 0.989 320 E CA 1.842 58.190 56.400 -0.087 0.000 0.800 320 E CB 0.029 29.697 29.700 -0.055 0.000 0.746 320 E HN 0.419 nan 8.360 nan 0.000 0.452 321 T N -1.389 113.027 114.554 -0.229 0.000 3.055 321 T HA -0.056 4.294 4.350 0.001 0.000 0.265 321 T C 1.645 176.102 174.700 -0.405 0.000 1.111 321 T CA 0.979 62.904 62.100 -0.292 0.000 1.118 321 T CB 0.146 68.783 68.868 -0.385 0.000 0.909 321 T HN 0.190 nan 8.240 nan 0.000 0.501 322 E N 0.665 120.615 120.200 -0.418 0.000 2.033 322 E HA -0.170 4.180 4.350 0.001 0.000 0.189 322 E C 2.288 178.689 176.600 -0.332 0.000 0.979 322 E CA 0.737 56.771 56.400 -0.610 0.000 0.802 322 E CB -0.294 29.211 29.700 -0.325 0.000 0.763 322 E HN 0.667 nan 8.360 nan 0.000 0.449 323 Q N 0.200 119.896 119.800 -0.174 0.000 2.291 323 Q HA -0.114 4.227 4.340 0.001 0.000 0.206 323 Q C 1.137 177.091 176.000 -0.076 0.000 0.976 323 Q CA 1.241 56.992 55.803 -0.087 0.000 0.875 323 Q CB -0.025 28.678 28.738 -0.058 0.000 0.927 323 Q HN 0.355 nan 8.270 nan 0.000 0.450 324 N N -1.454 117.180 118.700 -0.109 0.000 2.280 324 N HA 0.065 4.806 4.740 0.001 0.000 0.192 324 N C 0.684 176.158 175.510 -0.060 0.000 1.109 324 N CA 0.283 53.289 53.050 -0.072 0.000 0.855 324 N CB 0.589 39.035 38.487 -0.069 0.000 0.974 324 N HN 0.349 nan 8.380 nan 0.000 0.482 325 G N 2.115 110.861 108.800 -0.089 0.000 2.216 325 G HA2 -0.346 3.614 3.960 0.001 0.000 0.269 325 G HA3 -0.346 3.614 3.960 0.001 0.000 0.269 325 G C -0.078 174.835 174.900 0.022 0.000 0.981 325 G CA 1.264 46.367 45.100 0.004 0.000 0.658 325 G HN 0.524 nan 8.290 nan 0.000 0.539 326 K N -1.938 118.432 120.400 -0.050 0.000 2.525 326 K HA 0.766 5.087 4.320 0.001 0.000 0.254 326 K C 0.203 176.759 176.600 -0.073 0.000 0.934 326 K CA -0.552 55.717 56.287 -0.031 0.000 0.802 326 K CB 1.997 34.486 32.500 -0.018 0.000 1.295 326 K HN 1.184 nan 8.250 nan 0.000 0.433 327 G N 1.318 110.087 108.800 -0.052 0.000 2.593 327 G HA2 0.273 4.233 3.960 0.001 0.000 0.103 327 G HA3 0.273 4.233 3.960 0.001 0.000 0.103 327 G C -1.968 172.954 174.900 0.036 0.000 1.103 327 G CA -0.082 44.977 45.100 -0.070 0.000 1.109 327 G HN 0.776 nan 8.290 nan 0.000 0.516 328 Y N -0.465 119.867 120.300 0.054 0.000 2.638 328 Y HA 0.860 5.410 4.550 0.000 0.000 0.339 328 Y C -0.744 175.261 175.900 0.175 0.000 1.084 328 Y CA -2.329 55.803 58.100 0.055 0.000 1.068 328 Y CB 1.116 39.578 38.460 0.004 0.000 1.294 328 Y HN 0.954 nan 8.280 nan 0.000 0.480 329 F N -0.923 119.227 119.950 0.334 0.000 2.618 329 F HA 0.750 5.278 4.527 0.000 0.000 0.332 329 F C -0.811 175.203 175.800 0.357 0.000 1.061 329 F CA -1.312 56.853 58.000 0.275 0.000 0.974 329 F CB 2.165 41.268 39.000 0.172 0.000 1.310 329 F HN 0.677 nan 8.300 nan 0.000 0.491 330 E N 1.656 122.102 120.200 0.411 0.000 2.141 330 E HA 0.127 4.477 4.350 0.001 0.000 0.259 330 E C -1.708 175.057 176.600 0.274 0.000 0.883 330 E CA -0.670 55.879 56.400 0.248 0.000 0.744 330 E CB 0.970 30.796 29.700 0.210 0.000 1.150 330 E HN 0.709 nan 8.360 nan 0.000 0.420 331 D N 4.315 124.860 120.400 0.242 0.000 2.352 331 D HA 0.072 4.712 4.640 0.001 0.000 0.245 331 D C 0.484 176.879 176.300 0.157 0.000 1.224 331 D CA -0.070 54.098 54.000 0.281 0.000 0.879 331 D CB 0.556 41.557 40.800 0.335 0.000 1.057 331 D HN 0.467 nan 8.370 nan 0.000 0.491 332 R N 2.894 123.444 120.500 0.084 0.000 2.310 332 R HA 0.142 4.482 4.340 0.001 0.000 0.202 332 R C 1.586 177.974 176.300 0.148 0.000 0.933 332 R CA 0.037 56.113 56.100 -0.039 0.000 1.054 332 R CB 0.507 30.656 30.300 -0.251 0.000 0.985 332 R HN 0.301 nan 8.270 nan 0.000 0.489 333 R N 0.900 121.529 120.500 0.215 0.000 2.090 333 R HA 0.019 4.359 4.340 0.001 0.000 0.228 333 R C -1.584 174.863 176.300 0.245 0.000 1.110 333 R CA 0.312 56.588 56.100 0.294 0.000 0.973 333 R CB -1.187 29.384 30.300 0.451 0.000 0.869 333 R HN 0.133 nan 8.270 nan 0.000 0.440 334 P HA 0.016 nan 4.420 nan 0.000 0.267 334 P C -0.830 176.433 177.300 -0.062 0.000 1.205 334 P CA 0.256 63.199 63.100 -0.261 0.000 0.765 334 P CB 1.020 32.350 31.700 -0.617 0.000 0.828 335 A N 3.054 125.863 122.820 -0.018 0.000 2.366 335 A HA 0.250 4.571 4.320 0.001 0.000 0.249 335 A C 1.653 179.199 177.584 -0.063 0.000 1.084 335 A CA 0.284 52.318 52.037 -0.005 0.000 0.794 335 A CB -0.295 18.726 19.000 0.034 0.000 1.034 335 A HN 0.595 nan 8.150 nan 0.000 0.491 336 S N 0.934 116.611 115.700 -0.037 0.000 2.420 336 S HA -0.220 4.251 4.470 0.001 0.000 0.237 336 S C 0.989 175.549 174.600 -0.067 0.000 1.023 336 S CA 1.498 59.676 58.200 -0.037 0.000 0.991 336 S CB -0.599 62.640 63.200 0.065 0.000 0.792 336 S HN 0.921 nan 8.310 nan 0.000 0.488 337 N N 1.383 120.063 118.700 -0.033 0.000 2.313 337 N HA 0.108 4.849 4.740 0.001 0.000 0.207 337 N C 0.433 175.878 175.510 -0.108 0.000 1.141 337 N CA -0.252 52.763 53.050 -0.058 0.000 0.830 337 N CB -0.448 38.070 38.487 0.051 0.000 1.008 337 N HN 0.505 nan 8.380 nan 0.000 0.481 338 M N 0.981 120.482 119.600 -0.165 0.000 2.250 338 M HA 0.023 4.503 4.480 0.001 0.000 0.337 338 M C -0.710 175.441 176.300 -0.248 0.000 1.161 338 M CA 0.450 55.640 55.300 -0.183 0.000 1.088 338 M CB 0.463 32.909 32.600 -0.258 0.000 1.639 338 M HN -0.009 nan 8.290 nan 0.000 0.447 339 D N 7.179 127.516 120.400 -0.105 0.000 2.316 339 D HA 0.273 4.913 4.640 0.001 0.000 0.245 339 D C -1.837 174.374 176.300 -0.149 0.000 1.171 339 D CA -1.860 52.122 54.000 -0.031 0.000 0.856 339 D CB 1.277 42.220 40.800 0.237 0.000 1.090 339 D HN 0.398 nan 8.370 nan 0.000 0.476 340 P HA -0.168 nan 4.420 nan 0.000 0.218 340 P C 1.075 178.279 177.300 -0.160 0.000 1.149 340 P CA 0.879 63.755 63.100 -0.375 0.000 0.817 340 P CB 0.143 31.497 31.700 -0.577 0.000 0.785 341 Y N 0.176 120.530 120.300 0.089 0.000 2.128 341 Y HA -0.165 4.385 4.550 0.000 0.000 0.284 341 Y C 2.687 178.630 175.900 0.072 0.000 1.154 341 Y CA 0.677 58.856 58.100 0.133 0.000 1.149 341 Y CB -1.794 36.794 38.460 0.213 0.000 0.976 341 Y HN -0.224 nan 8.280 nan 0.000 0.505 342 V N -1.156 118.886 119.914 0.214 0.000 2.244 342 V HA -0.234 3.886 4.120 0.001 0.000 0.244 342 V C 2.330 178.443 176.094 0.031 0.000 1.042 342 V CA 1.618 63.985 62.300 0.112 0.000 1.006 342 V CB -0.901 30.987 31.823 0.107 0.000 0.641 342 V HN 0.211 nan 8.190 nan 0.000 0.446 343 V N -0.702 119.192 119.914 -0.033 0.000 2.343 343 V HA -0.288 3.833 4.120 0.001 0.000 0.247 343 V C 2.631 178.653 176.094 -0.119 0.000 1.051 343 V CA 2.677 64.909 62.300 -0.114 0.000 1.036 343 V CB -0.765 30.874 31.823 -0.308 0.000 0.654 343 V HN 0.620 nan 8.190 nan 0.000 0.451 344 T N -0.070 114.383 114.554 -0.167 0.000 2.708 344 T HA -0.177 4.174 4.350 0.001 0.000 0.266 344 T C 2.152 176.855 174.700 0.004 0.000 1.037 344 T CA 2.165 64.060 62.100 -0.341 0.000 1.146 344 T CB -0.226 68.293 68.868 -0.582 0.000 0.865 344 T HN 0.758 nan 8.240 nan 0.000 0.435 345 S N 0.557 116.298 115.700 0.068 0.000 2.371 345 S HA 0.014 4.485 4.470 0.001 0.000 0.224 345 S C 2.190 176.731 174.600 -0.100 0.000 1.029 345 S CA 0.995 59.101 58.200 -0.157 0.000 0.978 345 S CB -0.619 62.436 63.200 -0.242 0.000 0.833 345 S HN 0.490 nan 8.310 nan 0.000 0.466 346 M N 0.659 120.230 119.600 -0.048 0.000 2.358 346 M HA 0.070 4.550 4.480 0.001 0.000 0.264 346 M C 1.661 177.978 176.300 0.028 0.000 1.064 346 M CA 1.273 56.553 55.300 -0.033 0.000 1.093 346 M CB -0.307 32.233 32.600 -0.100 0.000 1.401 346 M HN 0.390 nan 8.290 nan 0.000 0.440 347 I N -0.676 119.904 120.570 0.017 0.000 2.480 347 I HA -0.133 4.037 4.170 0.001 0.000 0.251 347 I C 2.406 178.528 176.117 0.008 0.000 1.124 347 I CA 0.848 62.169 61.300 0.035 0.000 1.444 347 I CB -0.336 37.596 38.000 -0.113 0.000 1.098 347 I HN 0.265 nan 8.210 nan 0.000 0.428 348 A N -0.146 122.718 122.820 0.074 0.000 2.015 348 A HA -0.185 4.136 4.320 0.001 0.000 0.219 348 A C 2.277 179.948 177.584 0.145 0.000 1.163 348 A CA 1.331 53.488 52.037 0.200 0.000 0.646 348 A CB -0.378 18.792 19.000 0.282 0.000 0.806 348 A HN 0.393 nan 8.150 nan 0.000 0.448 349 E N -0.710 119.537 120.200 0.077 0.000 2.033 349 E HA -0.096 4.255 4.350 0.001 0.000 0.189 349 E C 1.654 178.346 176.600 0.153 0.000 0.979 349 E CA 1.384 57.834 56.400 0.084 0.000 0.802 349 E CB -0.068 29.649 29.700 0.029 0.000 0.763 349 E HN 0.477 nan 8.360 nan 0.000 0.449 350 T N 0.089 114.725 114.554 0.136 0.000 3.025 350 T HA -0.062 4.288 4.350 0.001 0.000 0.270 350 T C 1.476 176.321 174.700 0.242 0.000 1.126 350 T CA 1.278 63.436 62.100 0.097 0.000 1.105 350 T CB -0.048 68.790 68.868 -0.051 0.000 0.884 350 T HN 0.098 nan 8.240 nan 0.000 0.522 351 T N 0.199 114.907 114.554 0.257 0.000 3.018 351 T HA 0.370 4.721 4.350 0.001 0.000 0.246 351 T C 1.612 176.470 174.700 0.264 0.000 1.026 351 T CA 0.052 62.331 62.100 0.298 0.000 1.081 351 T CB 0.255 69.372 68.868 0.414 0.000 0.970 351 T HN 0.257 nan 8.240 nan 0.000 0.475 352 I N -0.063 120.650 120.570 0.238 0.000 3.196 352 I HA 0.064 4.235 4.170 0.001 0.000 0.248 352 I C 2.213 178.423 176.117 0.156 0.000 1.105 352 I CA 0.322 61.731 61.300 0.183 0.000 1.482 352 I CB -0.124 37.981 38.000 0.176 0.000 1.400 352 I HN -0.055 nan 8.210 nan 0.000 0.464 353 V N 0.189 120.199 119.914 0.161 0.000 2.261 353 V HA -0.225 3.896 4.120 0.001 0.000 0.246 353 V C 0.948 177.148 176.094 0.177 0.000 1.047 353 V CA 1.114 63.499 62.300 0.142 0.000 1.015 353 V CB -0.681 31.216 31.823 0.124 0.000 0.642 353 V HN 0.498 nan 8.190 nan 0.000 0.446 354 W N 1.714 123.030 121.300 0.028 0.000 2.170 354 W HA 0.416 5.076 4.660 0.001 0.000 0.336 354 W C 0.341 176.865 176.519 0.008 0.000 1.283 354 W CA 0.093 57.447 57.345 0.015 0.000 1.224 354 W CB 0.376 29.844 29.460 0.013 0.000 1.132 354 W HN -0.026 nan 8.180 nan 0.000 0.571 355 K N 0.000 119.934 120.400 -0.777 0.000 2.780 355 K HA 0.000 4.320 4.320 0.001 0.000 0.191 355 K CA 0.000 55.785 56.287 -0.837 0.000 0.838 355 K CB 0.000 32.271 32.500 -0.381 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543