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_B 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 0.001 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 2.223 123.445 121.223 -0.001 0.000 2.162 4 L HA 0.151 4.492 4.340 0.001 0.000 0.205 4 L C 2.705 179.575 176.870 0.001 0.000 1.086 4 L CA 2.905 57.744 54.840 -0.001 0.000 0.778 4 L CB -0.400 41.657 42.059 -0.003 0.000 0.928 4 L HN 0.909 nan 8.230 nan 0.000 0.446 5 T N -5.100 109.454 114.554 0.000 0.000 3.118 5 T HA -0.054 4.297 4.350 0.001 0.000 0.260 5 T C 1.374 176.076 174.700 0.003 0.000 1.139 5 T CA 0.634 62.735 62.100 0.002 0.000 1.085 5 T CB -0.400 68.468 68.868 -0.001 0.000 0.934 5 T HN 0.203 nan 8.240 nan 0.000 0.518 6 D N 1.275 121.677 120.400 0.003 0.000 2.224 6 D HA 0.101 4.742 4.640 0.001 0.000 0.205 6 D C 1.925 178.229 176.300 0.007 0.000 0.965 6 D CA 0.672 54.675 54.000 0.004 0.000 0.852 6 D CB 0.042 40.844 40.800 0.003 0.000 0.947 6 D HN 0.420 nan 8.370 nan 0.000 0.494 7 L N 0.015 121.242 121.223 0.008 0.000 2.168 7 L HA -0.024 4.317 4.340 0.001 0.000 0.203 7 L C 2.435 179.314 176.870 0.015 0.000 1.078 7 L CA 0.252 55.099 54.840 0.011 0.000 0.780 7 L CB -0.168 41.897 42.059 0.010 0.000 0.939 7 L HN -0.142 nan 8.230 nan 0.000 0.451 8 V N 0.188 120.110 119.914 0.015 0.000 2.469 8 V HA -0.223 3.898 4.120 0.001 0.000 0.251 8 V C 1.367 177.476 176.094 0.026 0.000 1.064 8 V CA 1.509 63.822 62.300 0.021 0.000 1.066 8 V CB -0.565 31.269 31.823 0.018 0.000 0.667 8 V HN 0.495 nan 8.190 nan 0.000 0.461 9 N N -0.163 118.547 118.700 0.017 0.000 2.251 9 N HA 0.249 4.989 4.740 0.001 0.000 0.217 9 N C 0.194 175.713 175.510 0.014 0.000 1.124 9 N CA -0.017 53.042 53.050 0.014 0.000 0.843 9 N CB 0.244 38.734 38.487 0.005 0.000 1.024 9 N HN 0.384 nan 8.380 nan 0.000 0.501 10 L N 1.206 122.439 121.223 0.017 0.000 2.525 10 L HA -0.001 4.339 4.340 0.001 0.000 0.278 10 L C 0.803 177.685 176.870 0.020 0.000 1.218 10 L CA 0.179 55.029 54.840 0.016 0.000 0.878 10 L CB 0.299 42.368 42.059 0.018 0.000 1.127 10 L HN 0.012 nan 8.230 nan 0.000 0.492 11 N N 3.518 122.229 118.700 0.017 0.000 2.406 11 N HA 0.146 4.887 4.740 0.001 0.000 0.251 11 N C 0.622 176.144 175.510 0.020 0.000 1.069 11 N CA -0.005 53.057 53.050 0.020 0.000 0.947 11 N CB 1.118 39.615 38.487 0.017 0.000 1.111 11 N HN 0.544 nan 8.380 nan 0.000 0.497 12 L N 1.708 122.945 121.223 0.024 0.000 2.341 12 L HA -0.029 4.312 4.340 0.001 0.000 0.214 12 L C 1.888 178.769 176.870 0.018 0.000 1.115 12 L CA 0.338 55.191 54.840 0.022 0.000 0.820 12 L CB -0.093 41.981 42.059 0.026 0.000 0.944 12 L HN 0.455 nan 8.230 nan 0.000 0.452 13 S N 0.242 115.953 115.700 0.019 0.000 2.402 13 S HA -0.197 4.274 4.470 0.001 0.000 0.233 13 S C 1.255 175.862 174.600 0.011 0.000 1.030 13 S CA 1.538 59.747 58.200 0.016 0.000 1.003 13 S CB -0.296 62.914 63.200 0.017 0.000 0.813 13 S HN 0.493 nan 8.310 nan 0.000 0.477 14 D N 0.534 120.941 120.400 0.011 0.000 2.312 14 D HA 0.014 4.655 4.640 0.001 0.000 0.211 14 D C 1.614 177.918 176.300 0.007 0.000 0.964 14 D CA 1.005 55.010 54.000 0.008 0.000 0.877 14 D CB -0.249 40.556 40.800 0.008 0.000 0.924 14 D HN 0.442 nan 8.370 nan 0.000 0.515 15 T N -1.686 112.873 114.554 0.009 0.000 3.138 15 T HA 0.106 4.457 4.350 0.001 0.000 0.245 15 T C 1.120 175.824 174.700 0.007 0.000 0.982 15 T CA 0.505 62.610 62.100 0.008 0.000 1.134 15 T CB 0.572 69.446 68.868 0.009 0.000 1.032 15 T HN 0.267 nan 8.240 nan 0.000 0.442 16 T N -0.363 114.196 114.554 0.008 0.000 2.804 16 T HA 0.492 4.843 4.350 0.001 0.000 0.290 16 T C -0.015 174.688 174.700 0.006 0.000 1.099 16 T CA -0.730 61.374 62.100 0.006 0.000 1.011 16 T CB 2.221 71.092 68.868 0.005 0.000 1.291 16 T HN -0.001 nan 8.240 nan 0.000 0.523 17 E N -0.056 120.146 120.200 0.003 0.000 2.385 17 E HA 0.109 4.460 4.350 0.001 0.000 0.194 17 E C 0.295 176.897 176.600 0.004 0.000 1.013 17 E CA 0.052 56.453 56.400 0.003 0.000 0.866 17 E CB 0.158 29.858 29.700 -0.001 0.000 0.832 17 E HN 0.453 nan 8.360 nan 0.000 0.500 18 K N 0.876 121.278 120.400 0.004 0.000 2.455 18 K HA 0.047 4.368 4.320 0.001 0.000 0.269 18 K C -0.401 176.206 176.600 0.012 0.000 0.972 18 K CA 0.388 56.677 56.287 0.004 0.000 0.938 18 K CB 0.442 32.944 32.500 0.003 0.000 0.931 18 K HN -0.118 nan 8.250 nan 0.000 0.507 19 I N 1.977 122.554 120.570 0.012 0.000 2.730 19 I HA 0.314 4.485 4.170 0.001 0.000 0.298 19 I C -0.798 175.339 176.117 0.033 0.000 1.089 19 I CA -0.532 60.783 61.300 0.025 0.000 1.041 19 I CB 1.925 39.938 38.000 0.022 0.000 1.235 19 I HN 0.410 nan 8.210 nan 0.000 0.423 20 I N 5.206 125.811 120.570 0.057 0.000 2.312 20 I HA 0.598 4.769 4.170 0.001 0.000 0.290 20 I C -0.088 176.096 176.117 0.112 0.000 1.008 20 I CA -0.430 60.917 61.300 0.078 0.000 1.226 20 I CB 1.322 39.376 38.000 0.090 0.000 1.371 20 I HN 0.606 nan 8.210 nan 0.000 0.468 21 A N 5.191 128.092 122.820 0.135 0.000 2.288 21 A HA 0.564 4.885 4.320 0.001 0.000 0.320 21 A C -0.395 177.394 177.584 0.342 0.000 1.217 21 A CA -0.470 51.697 52.037 0.217 0.000 0.840 21 A CB 0.833 19.992 19.000 0.266 0.000 1.179 21 A HN 0.674 nan 8.150 nan 0.000 0.504 22 E N 2.141 122.530 120.200 0.315 0.000 2.035 22 E HA 0.416 4.767 4.350 0.001 0.000 0.271 22 E C -1.684 175.140 176.600 0.372 0.000 0.953 22 E CA -0.194 56.410 56.400 0.341 0.000 0.777 22 E CB 0.080 29.926 29.700 0.242 0.000 1.104 22 E HN 0.481 nan 8.360 nan 0.000 0.408 23 Y N 4.434 124.912 120.300 0.297 0.000 2.486 23 Y HA 0.262 4.813 4.550 0.001 0.000 0.348 23 Y C 0.206 176.280 175.900 0.291 0.000 1.000 23 Y CA -0.501 57.804 58.100 0.342 0.000 1.253 23 Y CB 0.321 39.117 38.460 0.560 0.000 1.140 23 Y HN 0.455 nan 8.280 nan 0.000 0.526 24 I N 4.702 125.394 120.570 0.202 0.000 2.385 24 I HA 0.317 4.488 4.170 0.001 0.000 0.294 24 I C -0.481 175.758 176.117 0.203 0.000 0.988 24 I CA -0.598 60.693 61.300 -0.016 0.000 1.265 24 I CB 0.795 38.593 38.000 -0.337 0.000 1.388 24 I HN 0.702 nan 8.210 nan 0.000 0.480 25 W N 5.717 126.941 121.300 -0.127 0.000 3.040 25 W HA 0.806 5.467 4.660 0.002 0.000 0.344 25 W C -1.943 174.436 176.519 -0.234 0.000 1.201 25 W CA -1.082 56.165 57.345 -0.163 0.000 1.119 25 W CB 0.388 29.758 29.460 -0.149 0.000 1.478 25 W HN 0.080 nan 8.180 nan 0.000 0.586 26 I N 2.507 123.023 120.570 -0.089 0.000 2.392 26 I HA 0.607 4.778 4.170 0.001 0.000 0.295 26 I C 0.902 177.003 176.117 -0.028 0.000 0.985 26 I CA -0.442 60.699 61.300 -0.265 0.000 1.221 26 I CB 1.177 38.889 38.000 -0.480 0.000 1.366 26 I HN 0.730 nan 8.210 nan 0.000 0.467 27 G N 2.835 111.577 108.800 -0.097 0.000 2.583 27 G HA2 0.389 4.350 3.960 0.001 0.000 0.280 27 G HA3 0.389 4.350 3.960 0.001 0.000 0.280 27 G C 0.992 175.918 174.900 0.045 0.000 1.376 27 G CA -0.103 45.011 45.100 0.023 0.000 1.043 27 G HN 0.762 nan 8.290 nan 0.000 0.538 28 G N -0.527 108.313 108.800 0.068 0.000 2.450 28 G HA2 -0.180 3.781 3.960 0.001 0.000 0.220 28 G HA3 -0.180 3.781 3.960 0.001 0.000 0.220 28 G C 2.046 176.968 174.900 0.038 0.000 1.130 28 G CA 1.960 47.095 45.100 0.057 0.000 0.760 28 G HN 1.024 nan 8.290 nan 0.000 0.557 29 S N -0.331 115.388 115.700 0.032 0.000 2.489 29 S HA 0.297 4.768 4.470 0.001 0.000 0.228 29 S C 2.039 176.667 174.600 0.047 0.000 0.995 29 S CA 1.098 59.321 58.200 0.037 0.000 0.934 29 S CB -0.271 62.953 63.200 0.039 0.000 0.771 29 S HN 1.602 nan 8.310 nan 0.000 0.522 30 G N 0.386 109.207 108.800 0.035 0.000 2.179 30 G HA2 -0.215 3.746 3.960 0.001 0.000 0.260 30 G HA3 -0.215 3.746 3.960 0.001 0.000 0.260 30 G C 0.532 175.499 174.900 0.111 0.000 0.977 30 G CA 0.609 45.738 45.100 0.049 0.000 0.641 30 G HN 0.493 nan 8.290 nan 0.000 0.533 31 M N 1.102 120.765 119.600 0.106 0.000 2.241 31 M HA 0.215 4.696 4.480 0.001 0.000 0.374 31 M C -0.316 176.072 176.300 0.148 0.000 0.922 31 M CA 0.297 55.709 55.300 0.188 0.000 1.031 31 M CB 0.510 33.199 32.600 0.148 0.000 1.864 31 M HN 0.450 nan 8.290 nan 0.000 0.636 32 D N 1.558 121.986 120.400 0.046 0.000 2.414 32 D HA 0.345 4.986 4.640 0.001 0.000 0.232 32 D C -0.556 175.685 176.300 -0.099 0.000 1.070 32 D CA -0.274 53.725 54.000 -0.000 0.000 0.839 32 D CB 1.689 42.475 40.800 -0.023 0.000 1.079 32 D HN 0.162 nan 8.370 nan 0.000 0.521 33 L N 2.204 123.392 121.223 -0.059 0.000 2.371 33 L HA 0.376 4.717 4.340 0.001 0.000 0.272 33 L C 0.774 177.473 176.870 -0.286 0.000 1.124 33 L CA -0.457 54.297 54.840 -0.144 0.000 0.816 33 L CB 0.719 42.829 42.059 0.085 0.000 1.129 33 L HN 0.195 nan 8.230 nan 0.000 0.448 34 R N 1.994 122.107 120.500 -0.645 0.000 2.744 34 R HA 0.671 5.012 4.340 0.001 0.000 0.279 34 R C -1.026 174.588 176.300 -1.143 0.000 0.977 34 R CA -0.681 54.837 56.100 -0.970 0.000 0.906 34 R CB 2.152 31.547 30.300 -1.509 0.000 1.197 34 R HN 0.738 nan 8.270 nan 0.000 0.463 35 S N 0.631 115.929 115.700 -0.670 0.000 2.579 35 S HA 0.749 5.220 4.470 0.001 0.000 0.272 35 S C -1.075 173.518 174.600 -0.012 0.000 1.141 35 S CA -0.948 57.078 58.200 -0.289 0.000 0.843 35 S CB 2.671 65.858 63.200 -0.022 0.000 1.122 35 S HN 0.663 nan 8.310 nan 0.000 0.468 36 K N 0.067 120.619 120.400 0.254 0.000 2.522 36 K HA 0.885 5.206 4.320 0.001 0.000 0.275 36 K C -1.273 175.585 176.600 0.430 0.000 1.006 36 K CA -1.221 55.230 56.287 0.273 0.000 0.890 36 K CB 1.675 34.292 32.500 0.195 0.000 1.475 36 K HN 0.952 nan 8.250 nan 0.000 0.441 37 A N 1.176 124.233 122.820 0.395 0.000 2.365 37 A HA 0.756 5.076 4.320 0.001 0.000 0.318 37 A C -0.992 176.771 177.584 0.298 0.000 1.091 37 A CA -0.996 51.256 52.037 0.359 0.000 0.763 37 A CB 1.113 20.252 19.000 0.232 0.000 1.248 37 A HN 0.854 nan 8.150 nan 0.000 0.442 38 R N 0.279 120.802 120.500 0.037 0.000 2.854 38 R HA 0.762 5.103 4.340 0.001 0.000 0.271 38 R C -1.246 174.991 176.300 -0.105 0.000 0.994 38 R CA -0.508 55.469 56.100 -0.205 0.000 0.945 38 R CB 1.300 31.064 30.300 -0.892 0.000 1.194 38 R HN 0.430 nan 8.270 nan 0.000 0.476 39 T N 2.901 117.396 114.554 -0.099 0.000 2.806 39 T HA 0.384 4.735 4.350 0.001 0.000 0.290 39 T C 0.031 174.679 174.700 -0.087 0.000 0.966 39 T CA -0.533 61.534 62.100 -0.055 0.000 1.060 39 T CB 0.588 69.439 68.868 -0.029 0.000 0.927 39 T HN 0.282 nan 8.240 nan 0.000 0.485 40 L N 4.544 125.737 121.223 -0.051 0.000 2.333 40 L HA 0.385 4.726 4.340 0.001 0.000 0.269 40 L C -1.626 175.226 176.870 -0.030 0.000 1.010 40 L CA -2.659 52.151 54.840 -0.050 0.000 0.818 40 L CB 2.153 44.194 42.059 -0.030 0.000 1.306 40 L HN 0.356 nan 8.230 nan 0.000 0.430 41 P HA 0.020 nan 4.420 nan 0.000 0.222 41 P C 0.300 177.591 177.300 -0.015 0.000 1.153 41 P CA 0.458 63.545 63.100 -0.023 0.000 0.798 41 P CB 0.397 32.082 31.700 -0.026 0.000 0.796 42 G N -1.726 107.066 108.800 -0.014 0.000 2.645 42 G HA2 0.506 4.467 3.960 0.001 0.000 0.292 42 G HA3 0.506 4.467 3.960 0.001 0.000 0.292 42 G C -3.260 171.635 174.900 -0.008 0.000 1.415 42 G CA -1.280 43.815 45.100 -0.009 0.000 0.785 42 G HN -0.315 nan 8.290 nan 0.000 0.483 43 P HA 0.410 nan 4.420 nan 0.000 0.268 43 P C -0.629 176.662 177.300 -0.015 0.000 1.208 43 P CA -0.230 62.865 63.100 -0.008 0.000 0.777 43 P CB 1.114 32.808 31.700 -0.010 0.000 0.875 44 V N 0.985 120.888 119.914 -0.019 0.000 2.808 44 V HA 0.346 4.467 4.120 0.001 0.000 0.308 44 V C 0.515 176.584 176.094 -0.042 0.000 1.099 44 V CA -0.431 61.852 62.300 -0.029 0.000 0.920 44 V CB 1.967 33.774 31.823 -0.027 0.000 1.014 44 V HN 0.624 nan 8.190 nan 0.000 0.425 45 T N -0.619 113.906 114.554 -0.050 0.000 2.958 45 T HA 0.161 4.512 4.350 0.001 0.000 0.256 45 T C 0.074 174.729 174.700 -0.075 0.000 0.983 45 T CA 0.062 62.122 62.100 -0.066 0.000 0.924 45 T CB 0.284 69.116 68.868 -0.061 0.000 1.136 45 T HN 0.660 nan 8.240 nan 0.000 0.506 46 D N 2.039 122.402 120.400 -0.062 0.000 2.349 46 D HA 0.377 5.018 4.640 0.001 0.000 0.232 46 D C -1.835 174.427 176.300 -0.063 0.000 1.071 46 D CA -2.494 51.469 54.000 -0.062 0.000 0.832 46 D CB 1.894 42.666 40.800 -0.048 0.000 1.086 46 D HN -0.208 nan 8.370 nan 0.000 0.504 47 P HA -0.200 nan 4.420 nan 0.000 0.218 47 P C 0.759 178.028 177.300 -0.053 0.000 1.152 47 P CA 1.229 64.288 63.100 -0.069 0.000 0.857 47 P CB 0.084 31.747 31.700 -0.062 0.000 0.787 48 S N -2.156 113.515 115.700 -0.049 0.000 2.593 48 S HA 0.116 4.587 4.470 0.001 0.000 0.217 48 S C 1.214 175.785 174.600 -0.048 0.000 0.966 48 S CA 0.232 58.401 58.200 -0.051 0.000 0.914 48 S CB -0.442 62.728 63.200 -0.049 0.000 0.776 48 S HN 0.207 nan 8.310 nan 0.000 0.523 49 K N 0.651 121.025 120.400 -0.042 0.000 2.373 49 K HA 0.382 4.702 4.320 0.001 0.000 0.202 49 K C -0.333 176.250 176.600 -0.028 0.000 1.025 49 K CA -0.093 56.172 56.287 -0.036 0.000 1.115 49 K CB 0.293 32.772 32.500 -0.034 0.000 0.858 49 K HN 0.350 nan 8.250 nan 0.000 0.525 50 L N 2.985 124.194 121.223 -0.023 0.000 2.334 50 L HA 0.318 4.659 4.340 0.001 0.000 0.277 50 L C -2.004 174.882 176.870 0.028 0.000 1.075 50 L CA -2.255 52.589 54.840 0.006 0.000 0.804 50 L CB 0.590 42.650 42.059 0.000 0.000 1.174 50 L HN -0.058 nan 8.230 nan 0.000 0.438 51 P HA 0.090 nan 4.420 nan 0.000 0.269 51 P C -0.956 176.430 177.300 0.144 0.000 1.209 51 P CA -0.239 62.886 63.100 0.041 0.000 0.776 51 P CB 0.605 32.289 31.700 -0.026 0.000 0.876 52 K N 1.124 121.592 120.400 0.114 0.000 2.219 52 K HA 0.297 4.618 4.320 0.001 0.000 0.258 52 K C -0.271 176.514 176.600 0.308 0.000 1.008 52 K CA 0.064 56.483 56.287 0.220 0.000 0.928 52 K CB 0.472 33.036 32.500 0.107 0.000 0.983 52 K HN 0.477 nan 8.250 nan 0.000 0.484 53 W N 1.269 122.647 121.300 0.131 0.000 3.039 53 W HA 0.297 4.958 4.660 0.001 0.000 0.354 53 W C -1.253 175.256 176.519 -0.017 0.000 1.206 53 W CA -0.774 56.568 57.345 -0.005 0.000 1.134 53 W CB 0.998 30.346 29.460 -0.187 0.000 1.493 53 W HN 0.754 nan 8.180 nan 0.000 0.591 54 N N 0.831 119.438 118.700 -0.154 0.000 2.509 54 N HA 0.554 5.295 4.740 0.001 0.000 0.280 54 N C -1.499 173.659 175.510 -0.587 0.000 1.306 54 N CA -0.324 52.523 53.050 -0.340 0.000 0.782 54 N CB 2.896 41.241 38.487 -0.236 0.000 1.493 54 N HN 0.435 nan 8.380 nan 0.000 0.498 55 Y N -2.330 117.627 120.300 -0.573 0.000 2.818 55 Y HA 0.484 5.035 4.550 0.002 0.000 0.322 55 Y C -1.191 174.525 175.900 -0.306 0.000 1.323 55 Y CA -1.198 56.578 58.100 -0.541 0.000 1.090 55 Y CB 0.503 38.509 38.460 -0.756 0.000 1.328 55 Y HN 0.361 nan 8.280 nan 0.000 0.482 56 D N 0.664 121.102 120.400 0.063 0.000 2.422 56 D HA 0.203 4.844 4.640 0.001 0.000 0.227 56 D C 1.105 177.476 176.300 0.119 0.000 1.190 56 D CA 0.450 54.460 54.000 0.017 0.000 0.905 56 D CB 1.014 41.846 40.800 0.054 0.000 1.034 56 D HN 0.928 nan 8.370 nan 0.000 0.507 57 G N 2.195 110.914 108.800 -0.134 0.000 2.470 57 G HA2 -0.251 3.710 3.960 0.001 0.000 0.220 57 G HA3 -0.251 3.710 3.960 0.001 0.000 0.220 57 G C 1.463 176.400 174.900 0.062 0.000 1.121 57 G CA 0.963 46.045 45.100 -0.031 0.000 0.766 57 G HN 0.534 nan 8.290 nan 0.000 0.553 58 S N -0.168 115.546 115.700 0.023 0.000 2.481 58 S HA 0.050 4.520 4.470 0.001 0.000 0.231 58 S C 2.017 176.649 174.600 0.053 0.000 0.996 58 S CA 1.369 59.584 58.200 0.026 0.000 0.942 58 S CB -0.063 63.137 63.200 0.001 0.000 0.768 58 S HN 0.107 nan 8.310 nan 0.000 0.520 59 S N 1.063 116.816 115.700 0.088 0.000 2.556 59 S HA 0.154 4.625 4.470 0.001 0.000 0.216 59 S C 1.100 175.764 174.600 0.106 0.000 0.970 59 S CA 0.500 58.752 58.200 0.086 0.000 0.912 59 S CB 0.380 63.630 63.200 0.082 0.000 0.790 59 S HN 0.893 nan 8.310 nan 0.000 0.504 60 T N -2.112 112.532 114.554 0.150 0.000 3.170 60 T HA 0.429 4.780 4.350 0.001 0.000 0.288 60 T C 1.053 175.824 174.700 0.119 0.000 0.992 60 T CA 0.241 62.431 62.100 0.150 0.000 0.909 60 T CB 0.393 69.422 68.868 0.267 0.000 1.133 60 T HN 0.317 nan 8.240 nan 0.000 0.530 61 G N 1.876 110.730 108.800 0.090 0.000 2.338 61 G HA2 -0.266 3.695 3.960 0.001 0.000 0.296 61 G HA3 -0.266 3.695 3.960 0.001 0.000 0.296 61 G C 0.239 175.177 174.900 0.063 0.000 1.040 61 G CA 0.575 45.711 45.100 0.061 0.000 1.004 61 G HN 0.608 nan 8.290 nan 0.000 0.509 62 Q N -1.419 118.426 119.800 0.074 0.000 2.157 62 Q HA 0.575 4.915 4.340 0.001 0.000 0.235 62 Q C 0.743 176.736 176.000 -0.011 0.000 0.803 62 Q CA 0.649 56.482 55.803 0.049 0.000 0.967 62 Q CB 1.310 30.119 28.738 0.119 0.000 1.150 62 Q HN 1.206 nan 8.270 nan 0.000 0.482 63 A N 1.422 124.232 122.820 -0.016 0.000 2.604 63 A HA 0.626 4.947 4.320 0.001 0.000 0.295 63 A C -2.849 174.718 177.584 -0.029 0.000 1.067 63 A CA -1.260 50.750 52.037 -0.045 0.000 0.683 63 A CB 1.031 19.975 19.000 -0.093 0.000 1.281 63 A HN -0.160 nan 8.150 nan 0.000 0.407 64 P HA 0.194 nan 4.420 nan 0.000 0.272 64 P C 1.040 178.324 177.300 -0.027 0.000 1.240 64 P CA 0.553 63.639 63.100 -0.023 0.000 0.791 64 P CB 0.647 32.333 31.700 -0.024 0.000 0.978 65 G N 1.463 110.251 108.800 -0.019 0.000 2.408 65 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 65 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 65 G C 0.968 175.852 174.900 -0.026 0.000 1.150 65 G CA 0.577 45.665 45.100 -0.020 0.000 0.776 65 G HN 0.512 nan 8.290 nan 0.000 0.542 66 E N -0.029 120.156 120.200 -0.024 0.000 2.358 66 E HA 0.095 4.446 4.350 0.001 0.000 0.195 66 E C 0.321 176.902 176.600 -0.032 0.000 1.010 66 E CA 0.660 57.045 56.400 -0.025 0.000 0.856 66 E CB 0.279 29.967 29.700 -0.020 0.000 0.795 66 E HN 0.309 nan 8.360 nan 0.000 0.504 67 D N -0.340 120.036 120.400 -0.040 0.000 2.443 67 D HA 0.109 4.750 4.640 0.001 0.000 0.281 67 D C 0.209 176.467 176.300 -0.071 0.000 1.210 67 D CA -0.116 53.853 54.000 -0.052 0.000 0.875 67 D CB 0.321 41.092 40.800 -0.047 0.000 1.125 67 D HN -0.024 nan 8.370 nan 0.000 0.503 68 S N 1.228 116.881 115.700 -0.079 0.000 2.486 68 S HA 0.118 4.589 4.470 0.001 0.000 0.220 68 S C 0.668 175.169 174.600 -0.166 0.000 1.011 68 S CA -0.098 58.043 58.200 -0.098 0.000 0.921 68 S CB -0.001 63.155 63.200 -0.073 0.000 0.785 68 S HN 0.293 nan 8.310 nan 0.000 0.517 69 E N 1.415 121.513 120.200 -0.171 0.000 2.324 69 E HA 0.399 4.750 4.350 0.001 0.000 0.271 69 E C -1.246 175.159 176.600 -0.325 0.000 1.028 69 E CA -0.252 56.003 56.400 -0.242 0.000 0.890 69 E CB 1.349 30.948 29.700 -0.168 0.000 1.004 69 E HN 0.161 nan 8.360 nan 0.000 0.431 70 V N 4.974 124.551 119.914 -0.562 0.000 2.680 70 V HA 0.339 4.460 4.120 0.001 0.000 0.309 70 V C -0.169 175.580 176.094 -0.574 0.000 1.052 70 V CA -0.915 61.008 62.300 -0.629 0.000 0.908 70 V CB 1.734 33.005 31.823 -0.920 0.000 1.001 70 V HN 0.538 nan 8.190 nan 0.000 0.431 71 I N 4.615 125.016 120.570 -0.282 0.000 2.437 71 I HA 0.468 4.639 4.170 0.001 0.000 0.298 71 I C -0.352 175.785 176.117 0.034 0.000 0.984 71 I CA -0.514 60.742 61.300 -0.074 0.000 1.214 71 I CB 1.573 39.622 38.000 0.081 0.000 1.365 71 I HN 0.395 nan 8.210 nan 0.000 0.469 72 L N 6.129 127.462 121.223 0.184 0.000 2.280 72 L HA 0.345 4.686 4.340 0.001 0.000 0.287 72 L C -0.963 176.226 176.870 0.532 0.000 1.023 72 L CA -0.662 54.364 54.840 0.311 0.000 0.819 72 L CB 0.791 43.053 42.059 0.339 0.000 1.212 72 L HN 0.314 nan 8.230 nan 0.000 0.420 73 Y N 3.813 124.253 120.300 0.235 0.000 2.367 73 Y HA 0.345 4.896 4.550 0.001 0.000 0.342 73 Y C -2.067 173.912 175.900 0.132 0.000 0.979 73 Y CA -3.726 54.471 58.100 0.162 0.000 1.161 73 Y CB 0.669 39.215 38.460 0.142 0.000 1.155 73 Y HN 0.362 nan 8.280 nan 0.000 0.503 74 P HA 0.085 nan 4.420 nan 0.000 0.266 74 P C 0.124 177.459 177.300 0.060 0.000 1.215 74 P CA 0.183 63.304 63.100 0.035 0.000 0.763 74 P CB 0.936 32.604 31.700 -0.053 0.000 0.806 75 Q N 1.781 121.619 119.800 0.064 0.000 2.477 75 Q HA 0.338 4.678 4.340 0.001 0.000 0.252 75 Q C 0.398 176.412 176.000 0.024 0.000 0.869 75 Q CA 0.505 56.354 55.803 0.076 0.000 0.969 75 Q CB 0.742 29.561 28.738 0.134 0.000 1.144 75 Q HN 0.485 nan 8.270 nan 0.000 0.577 76 A N 0.726 123.550 122.820 0.008 0.000 2.475 76 A HA 0.741 5.062 4.320 0.001 0.000 0.301 76 A C -1.115 176.330 177.584 -0.230 0.000 1.059 76 A CA -0.534 51.431 52.037 -0.121 0.000 0.710 76 A CB 1.348 20.332 19.000 -0.026 0.000 1.288 76 A HN 0.135 nan 8.150 nan 0.000 0.408 77 I N 1.321 121.617 120.570 -0.456 0.000 2.474 77 I HA 0.593 4.764 4.170 0.001 0.000 0.294 77 I C -1.329 174.383 176.117 -0.674 0.000 1.005 77 I CA -0.340 60.743 61.300 -0.362 0.000 1.113 77 I CB 1.632 39.501 38.000 -0.218 0.000 1.289 77 I HN 0.615 nan 8.210 nan 0.000 0.436 78 F N 3.628 123.569 119.950 -0.015 0.000 2.613 78 F HA 0.457 4.985 4.527 0.001 0.000 0.314 78 F C -0.186 175.616 175.800 0.003 0.000 1.075 78 F CA -1.061 56.931 58.000 -0.013 0.000 0.945 78 F CB 1.401 40.402 39.000 0.003 0.000 1.310 78 F HN 0.169 nan 8.300 nan 0.000 0.467 79 K N 0.900 121.406 120.400 0.177 0.000 2.368 79 K HA 0.106 4.427 4.320 0.001 0.000 0.282 79 K C -0.760 175.990 176.600 0.249 0.000 1.035 79 K CA -0.500 55.870 56.287 0.138 0.000 0.973 79 K CB 0.484 32.954 32.500 -0.050 0.000 0.957 79 K HN 0.429 nan 8.250 nan 0.000 0.474 80 D N 4.531 125.069 120.400 0.231 0.000 2.338 80 D HA 0.032 4.673 4.640 0.001 0.000 0.255 80 D C -1.498 174.842 176.300 0.067 0.000 1.237 80 D CA -2.146 51.964 54.000 0.184 0.000 0.883 80 D CB 1.092 42.019 40.800 0.211 0.000 1.087 80 D HN 0.279 nan 8.370 nan 0.000 0.485 81 P HA -0.036 nan 4.420 nan 0.000 0.236 81 P C 1.078 178.002 177.300 -0.628 0.000 1.177 81 P CA 0.504 63.230 63.100 -0.622 0.000 0.773 81 P CB 0.092 31.348 31.700 -0.739 0.000 0.878 82 F N 0.575 120.496 119.950 -0.049 0.000 2.164 82 F HA 0.168 4.696 4.527 0.002 0.000 0.287 82 F C 2.722 178.505 175.800 -0.027 0.000 1.086 82 F CA 0.650 58.625 58.000 -0.041 0.000 1.249 82 F CB -0.771 38.229 39.000 -0.001 0.000 1.059 82 F HN -0.309 nan 8.300 nan 0.000 0.490 83 R N 0.274 120.894 120.500 0.199 0.000 2.236 83 R HA 0.104 4.445 4.340 0.001 0.000 0.208 83 R C 0.567 176.912 176.300 0.075 0.000 1.036 83 R CA 0.140 56.318 56.100 0.129 0.000 1.001 83 R CB -0.130 30.258 30.300 0.146 0.000 0.896 83 R HN 0.228 nan 8.270 nan 0.000 0.464 84 R N -1.628 118.901 120.500 0.048 0.000 3.699 84 R HA -0.288 4.053 4.340 0.001 0.000 0.539 84 R C 0.922 177.290 176.300 0.113 0.000 0.241 84 R CA 0.895 57.030 56.100 0.059 0.000 1.674 84 R CB -1.469 28.807 30.300 -0.039 0.000 0.975 84 R HN 0.469 nan 8.270 nan 0.000 0.578 85 G N -0.176 108.695 108.800 0.119 0.000 2.614 85 G HA2 -0.396 3.565 3.960 0.001 0.000 0.303 85 G HA3 -0.396 3.565 3.960 0.001 0.000 0.303 85 G C 0.228 175.186 174.900 0.097 0.000 1.270 85 G CA 0.742 45.899 45.100 0.095 0.000 0.988 85 G HN 0.667 nan 8.290 nan 0.000 0.551 86 N N 2.355 121.094 118.700 0.064 0.000 2.322 86 N HA 0.051 4.792 4.740 0.001 0.000 0.194 86 N C 0.437 175.982 175.510 0.058 0.000 1.126 86 N CA 0.150 53.228 53.050 0.048 0.000 0.845 86 N CB -0.209 38.294 38.487 0.026 0.000 0.976 86 N HN 0.478 nan 8.380 nan 0.000 0.475 87 N N 1.438 120.188 118.700 0.083 0.000 2.482 87 N HA 0.198 4.939 4.740 0.001 0.000 0.260 87 N C 0.364 175.944 175.510 0.116 0.000 1.236 87 N CA 0.105 53.214 53.050 0.097 0.000 0.938 87 N CB 1.484 40.037 38.487 0.110 0.000 1.128 87 N HN 0.192 nan 8.380 nan 0.000 0.448 88 I N -2.235 118.405 120.570 0.117 0.000 2.828 88 I HA 0.522 4.692 4.170 0.001 0.000 0.302 88 I C -0.934 175.271 176.117 0.147 0.000 1.101 88 I CA -1.113 60.257 61.300 0.116 0.000 1.031 88 I CB 1.593 39.629 38.000 0.060 0.000 1.231 88 I HN 0.126 nan 8.210 nan 0.000 0.427 89 L N 4.577 125.900 121.223 0.167 0.000 2.322 89 L HA 0.687 5.028 4.340 0.001 0.000 0.279 89 L C -0.711 176.234 176.870 0.125 0.000 1.036 89 L CA -1.032 53.903 54.840 0.157 0.000 0.807 89 L CB 1.866 44.037 42.059 0.187 0.000 1.226 89 L HN 0.404 nan 8.230 nan 0.000 0.433 90 V N 3.567 123.501 119.914 0.034 0.000 2.443 90 V HA 0.316 4.437 4.120 0.001 0.000 0.293 90 V C -0.055 176.032 176.094 -0.011 0.000 1.021 90 V CA -0.465 61.797 62.300 -0.063 0.000 0.848 90 V CB 1.667 33.267 31.823 -0.372 0.000 0.998 90 V HN 0.691 nan 8.190 nan 0.000 0.424 91 M N 5.255 124.915 119.600 0.100 0.000 2.185 91 M HA 0.486 4.967 4.480 0.001 0.000 0.357 91 M C -0.489 175.886 176.300 0.126 0.000 1.260 91 M CA 0.555 55.940 55.300 0.142 0.000 1.124 91 M CB 0.386 33.149 32.600 0.273 0.000 1.600 91 M HN 0.743 nan 8.290 nan 0.000 0.467 92 C N 2.724 122.119 119.300 0.158 0.000 2.771 92 C HA 0.715 5.175 4.460 0.001 0.000 0.333 92 C C -0.476 174.620 174.990 0.176 0.000 1.267 92 C CA -0.793 58.342 59.018 0.195 0.000 1.721 92 C CB 2.263 30.166 27.740 0.271 0.000 2.222 92 C HN 0.785 nan 8.230 nan 0.000 0.485 93 D N -0.388 120.127 120.400 0.192 0.000 2.457 93 D HA 0.524 5.164 4.640 0.001 0.000 0.240 93 D C -1.382 174.911 176.300 -0.012 0.000 1.041 93 D CA -0.062 53.997 54.000 0.099 0.000 0.861 93 D CB 1.901 42.876 40.800 0.291 0.000 1.394 93 D HN 0.584 nan 8.370 nan 0.000 0.473 94 C N 2.970 122.090 119.300 -0.301 0.000 2.319 94 C HA 0.592 5.053 4.460 0.001 0.000 0.323 94 C C -0.858 173.711 174.990 -0.702 0.000 1.277 94 C CA -0.531 58.291 59.018 -0.326 0.000 1.517 94 C CB -0.777 26.880 27.740 -0.139 0.000 2.206 94 C HN 0.436 nan 8.230 nan 0.000 0.486 95 Y N 0.745 120.827 120.300 -0.363 0.000 2.545 95 Y HA 0.529 5.080 4.550 0.001 0.000 0.348 95 Y C 0.870 176.610 175.900 -0.267 0.000 1.002 95 Y CA -0.635 57.235 58.100 -0.384 0.000 1.039 95 Y CB 1.462 39.547 38.460 -0.625 0.000 1.271 95 Y HN 0.660 nan 8.280 nan 0.000 0.467 96 T N -1.353 113.163 114.554 -0.063 0.000 2.813 96 T HA 0.179 4.530 4.350 0.001 0.000 0.297 96 T C -2.072 172.612 174.700 -0.027 0.000 1.036 96 T CA -1.562 60.495 62.100 -0.073 0.000 1.044 96 T CB 1.126 69.952 68.868 -0.071 0.000 0.993 96 T HN 0.377 nan 8.240 nan 0.000 0.535 97 P HA 0.101 nan 4.420 nan 0.000 0.222 97 P C 1.292 178.593 177.300 0.002 0.000 1.147 97 P CA 0.851 63.941 63.100 -0.016 0.000 0.790 97 P CB -0.266 31.413 31.700 -0.036 0.000 0.780 98 A N -0.593 122.223 122.820 -0.006 0.000 2.168 98 A HA 0.321 4.642 4.320 0.001 0.000 0.215 98 A C 1.771 179.365 177.584 0.016 0.000 1.152 98 A CA 1.091 53.128 52.037 -0.000 0.000 0.716 98 A CB -1.366 17.627 19.000 -0.011 0.000 0.794 98 A HN 0.265 nan 8.150 nan 0.000 0.465 99 G N -1.004 107.817 108.800 0.034 0.000 2.141 99 G HA2 -0.179 3.782 3.960 0.001 0.000 0.231 99 G HA3 -0.179 3.782 3.960 0.001 0.000 0.231 99 G C -0.235 174.707 174.900 0.070 0.000 0.984 99 G CA 0.157 45.288 45.100 0.053 0.000 0.660 99 G HN 0.479 nan 8.290 nan 0.000 0.525 100 E N 1.490 121.709 120.200 0.032 0.000 2.313 100 E HA 0.330 4.681 4.350 0.001 0.000 0.276 100 E C -2.267 174.278 176.600 -0.092 0.000 1.031 100 E CA -1.775 54.600 56.400 -0.042 0.000 0.857 100 E CB 1.280 30.935 29.700 -0.075 0.000 1.040 100 E HN 0.266 nan 8.360 nan 0.000 0.408 101 P HA 0.104 nan 4.420 nan 0.000 0.276 101 P C 0.246 177.306 177.300 -0.400 0.000 1.243 101 P CA -0.188 62.513 63.100 -0.666 0.000 0.768 101 P CB 0.219 31.394 31.700 -0.874 0.000 0.856 102 I N 1.991 122.343 120.570 -0.364 0.000 2.836 102 I HA 0.182 4.353 4.170 0.001 0.000 0.285 102 I C -1.447 174.570 176.117 -0.165 0.000 1.174 102 I CA -2.047 59.124 61.300 -0.214 0.000 1.405 102 I CB -0.486 37.410 38.000 -0.174 0.000 1.385 102 I HN 0.115 nan 8.210 nan 0.000 0.594 103 P HA -0.172 nan 4.420 nan 0.000 0.217 103 P C 1.088 178.359 177.300 -0.048 0.000 1.148 103 P CA 1.756 64.818 63.100 -0.064 0.000 0.834 103 P CB -0.221 31.456 31.700 -0.038 0.000 0.783 104 T N -4.764 109.759 114.554 -0.051 0.000 3.129 104 T HA -0.009 4.342 4.350 0.001 0.000 0.251 104 T C 0.632 175.303 174.700 -0.049 0.000 1.117 104 T CA -0.268 61.816 62.100 -0.027 0.000 1.034 104 T CB -1.048 67.817 68.868 -0.004 0.000 0.968 104 T HN 0.188 nan 8.240 nan 0.000 0.526 105 N N 1.631 120.266 118.700 -0.107 0.000 2.602 105 N HA 0.090 4.831 4.740 0.001 0.000 0.238 105 N C 0.887 176.348 175.510 -0.082 0.000 1.084 105 N CA -0.583 52.377 53.050 -0.151 0.000 0.952 105 N CB 0.259 38.549 38.487 -0.328 0.000 1.244 105 N HN -0.029 nan 8.380 nan 0.000 0.512 106 K N 2.040 122.429 120.400 -0.018 0.000 2.444 106 K HA -0.053 4.268 4.320 0.001 0.000 0.193 106 K C 1.550 178.113 176.600 -0.062 0.000 1.024 106 K CA 0.163 56.475 56.287 0.042 0.000 1.077 106 K CB 0.143 32.745 32.500 0.170 0.000 0.833 106 K HN 0.573 nan 8.250 nan 0.000 0.517 107 R N -0.110 120.202 120.500 -0.313 0.000 2.093 107 R HA -0.093 4.248 4.340 0.001 0.000 0.224 107 R C 2.003 178.193 176.300 -0.183 0.000 1.101 107 R CA 0.742 56.471 56.100 -0.619 0.000 0.979 107 R CB -0.213 29.567 30.300 -0.866 0.000 0.877 107 R HN 0.116 nan 8.270 nan 0.000 0.441 108 Y N 1.221 121.415 120.300 -0.177 0.000 2.030 108 Y HA -0.311 4.240 4.550 0.001 0.000 0.274 108 Y C 2.372 178.260 175.900 -0.020 0.000 1.153 108 Y CA 2.550 60.617 58.100 -0.055 0.000 1.115 108 Y CB -0.289 38.129 38.460 -0.070 0.000 0.969 108 Y HN 0.102 nan 8.280 nan 0.000 0.488 109 S N 0.550 116.292 115.700 0.071 0.000 2.370 109 S HA -0.278 4.193 4.470 0.001 0.000 0.226 109 S C 2.183 176.745 174.600 -0.063 0.000 1.033 109 S CA 1.155 59.350 58.200 -0.007 0.000 1.011 109 S CB -0.968 62.266 63.200 0.057 0.000 0.852 109 S HN 0.637 nan 8.310 nan 0.000 0.457 110 A N 1.642 124.449 122.820 -0.020 0.000 1.930 110 A HA 0.253 4.574 4.320 0.001 0.000 0.217 110 A C 2.385 180.018 177.584 0.082 0.000 1.175 110 A CA 1.484 53.534 52.037 0.021 0.000 0.627 110 A CB -1.062 18.043 19.000 0.176 0.000 0.815 110 A HN 0.537 nan 8.150 nan 0.000 0.443 111 A N -0.139 122.707 122.820 0.044 0.000 1.877 111 A HA -0.145 4.176 4.320 0.001 0.000 0.216 111 A C 2.125 179.718 177.584 0.014 0.000 1.186 111 A CA 1.694 53.779 52.037 0.079 0.000 0.620 111 A CB -0.414 18.581 19.000 -0.009 0.000 0.822 111 A HN 0.368 nan 8.150 nan 0.000 0.443 112 K N -0.351 119.970 120.400 -0.133 0.000 2.074 112 K HA -0.137 4.184 4.320 0.001 0.000 0.209 112 K C 1.849 178.407 176.600 -0.069 0.000 1.048 112 K CA 1.616 57.823 56.287 -0.132 0.000 0.926 112 K CB -0.482 31.898 32.500 -0.199 0.000 0.713 112 K HN 0.617 nan 8.250 nan 0.000 0.444 113 I N -0.255 120.243 120.570 -0.121 0.000 2.315 113 I HA -0.226 3.945 4.170 0.001 0.000 0.248 113 I C 1.690 177.710 176.117 -0.161 0.000 1.117 113 I CA 1.057 62.241 61.300 -0.193 0.000 1.404 113 I CB -0.157 37.639 38.000 -0.340 0.000 1.071 113 I HN -0.013 nan 8.210 nan 0.000 0.419 114 F N 0.100 120.091 119.950 0.068 0.000 2.743 114 F HA 0.013 4.541 4.527 0.002 0.000 0.297 114 F C 2.527 178.372 175.800 0.074 0.000 1.131 114 F CA 0.404 58.463 58.000 0.098 0.000 1.426 114 F CB -0.499 38.573 39.000 0.120 0.000 1.116 114 F HN -0.091 nan 8.300 nan 0.000 0.583 115 S N -0.864 114.946 115.700 0.183 0.000 2.336 115 S HA -0.119 4.351 4.470 0.001 0.000 0.216 115 S C 1.036 175.688 174.600 0.087 0.000 1.032 115 S CA 0.542 58.809 58.200 0.112 0.000 0.973 115 S CB -0.527 62.706 63.200 0.056 0.000 0.888 115 S HN 0.269 nan 8.310 nan 0.000 0.455 116 S N 2.988 118.722 115.700 0.058 0.000 3.332 116 S HA -0.064 4.407 4.470 0.001 0.000 0.395 116 S C -1.835 172.807 174.600 0.069 0.000 1.180 116 S CA -0.658 57.571 58.200 0.049 0.000 0.985 116 S CB 0.418 63.635 63.200 0.028 0.000 0.694 116 S HN 0.078 nan 8.310 nan 0.000 0.502 117 P HA -0.059 nan 4.420 nan 0.000 0.222 117 P C 1.315 178.654 177.300 0.065 0.000 1.153 117 P CA 0.795 63.931 63.100 0.061 0.000 0.798 117 P CB 0.020 31.748 31.700 0.046 0.000 0.796 118 E N -0.093 120.144 120.200 0.062 0.000 2.435 118 E HA -0.025 4.326 4.350 0.001 0.000 0.195 118 E C 1.509 178.160 176.600 0.085 0.000 1.029 118 E CA 0.727 57.164 56.400 0.063 0.000 0.865 118 E CB -0.903 28.828 29.700 0.053 0.000 0.833 118 E HN 0.088 nan 8.360 nan 0.000 0.510 119 V N 1.883 121.860 119.914 0.104 0.000 2.300 119 V HA -0.054 4.067 4.120 0.001 0.000 0.241 119 V C 2.682 178.884 176.094 0.179 0.000 1.034 119 V CA 1.584 63.975 62.300 0.151 0.000 1.021 119 V CB -0.808 31.104 31.823 0.150 0.000 0.662 119 V HN 0.388 nan 8.190 nan 0.000 0.458 120 A N 0.238 123.162 122.820 0.173 0.000 1.958 120 A HA -0.237 4.084 4.320 0.001 0.000 0.221 120 A C 2.330 179.985 177.584 0.119 0.000 1.178 120 A CA 2.481 54.617 52.037 0.166 0.000 0.642 120 A CB -0.759 18.323 19.000 0.137 0.000 0.816 120 A HN 0.611 nan 8.150 nan 0.000 0.453 121 A N -0.995 121.879 122.820 0.091 0.000 1.929 121 A HA -0.077 4.244 4.320 0.001 0.000 0.216 121 A C 1.914 179.525 177.584 0.044 0.000 1.176 121 A CA 1.372 53.444 52.037 0.059 0.000 0.628 121 A CB -0.333 18.696 19.000 0.047 0.000 0.816 121 A HN 0.458 nan 8.150 nan 0.000 0.444 122 E N -0.301 119.933 120.200 0.058 0.000 2.338 122 E HA -0.092 4.259 4.350 0.001 0.000 0.197 122 E C -0.216 176.385 176.600 0.001 0.000 1.007 122 E CA 0.344 56.762 56.400 0.030 0.000 0.849 122 E CB -0.173 29.565 29.700 0.063 0.000 0.774 122 E HN 0.644 nan 8.360 nan 0.000 0.506 123 E N 0.931 121.168 120.200 0.063 0.000 2.560 123 E HA -0.156 4.194 4.350 0.001 0.000 0.158 123 E C -2.440 174.184 176.600 0.041 0.000 1.709 123 E CA -0.216 56.228 56.400 0.074 0.000 0.653 123 E CB -0.256 29.454 29.700 0.016 0.000 1.090 123 E HN 0.110 nan 8.360 nan 0.000 0.355 124 P HA 0.179 nan 4.420 nan 0.000 0.278 124 P C -0.647 176.807 177.300 0.258 0.000 1.238 124 P CA -0.043 63.136 63.100 0.133 0.000 0.794 124 P CB 0.447 32.395 31.700 0.413 0.000 0.955 125 W N 2.271 123.393 121.300 -0.296 0.000 2.683 125 W HA 0.380 5.041 4.660 0.002 0.000 0.329 125 W C -0.990 175.321 176.519 -0.347 0.000 1.037 125 W CA -0.069 57.149 57.345 -0.212 0.000 1.232 125 W CB 0.876 30.235 29.460 -0.168 0.000 1.390 125 W HN 0.280 nan 8.180 nan 0.000 0.465 126 Y N 1.525 121.929 120.300 0.173 0.000 2.364 126 Y HA 0.690 5.241 4.550 0.001 0.000 0.340 126 Y C 0.777 176.647 175.900 -0.050 0.000 0.975 126 Y CA -1.416 56.735 58.100 0.085 0.000 1.089 126 Y CB 1.935 40.437 38.460 0.071 0.000 1.192 126 Y HN 0.474 nan 8.280 nan 0.000 0.454 127 G N 3.078 111.907 108.800 0.048 0.000 2.487 127 G HA2 0.577 4.538 3.960 0.001 0.000 0.314 127 G HA3 0.577 4.538 3.960 0.001 0.000 0.314 127 G C -1.403 173.483 174.900 -0.023 0.000 1.267 127 G CA -0.664 44.410 45.100 -0.042 0.000 0.937 127 G HN 0.689 nan 8.290 nan 0.000 0.481 128 I N -0.275 120.268 120.570 -0.045 0.000 2.474 128 I HA 0.649 4.819 4.170 0.001 0.000 0.294 128 I C -0.507 175.522 176.117 -0.147 0.000 1.005 128 I CA -0.923 60.325 61.300 -0.087 0.000 1.113 128 I CB 2.116 40.036 38.000 -0.133 0.000 1.289 128 I HN 0.426 nan 8.210 nan 0.000 0.436 129 E N 5.482 125.588 120.200 -0.157 0.000 2.063 129 E HA 0.264 4.615 4.350 0.001 0.000 0.265 129 E C -1.056 175.337 176.600 -0.344 0.000 0.919 129 E CA -0.697 55.573 56.400 -0.216 0.000 0.756 129 E CB 1.227 30.853 29.700 -0.124 0.000 1.120 129 E HN 0.545 nan 8.360 nan 0.000 0.414 130 Q N 2.986 122.456 119.800 -0.550 0.000 2.307 130 Q HA 0.107 4.448 4.340 0.001 0.000 0.259 130 Q C -0.890 174.919 176.000 -0.318 0.000 0.998 130 Q CA 0.290 55.747 55.803 -0.576 0.000 0.923 130 Q CB 0.634 28.736 28.738 -1.061 0.000 1.196 130 Q HN 0.386 nan 8.270 nan 0.000 0.416 131 E N 2.940 123.052 120.200 -0.148 0.000 2.222 131 E HA 0.547 4.898 4.350 0.001 0.000 0.272 131 E C -1.255 175.426 176.600 0.137 0.000 0.982 131 E CA -0.760 55.596 56.400 -0.073 0.000 0.842 131 E CB 1.192 30.800 29.700 -0.153 0.000 1.144 131 E HN 0.643 nan 8.360 nan 0.000 0.397 132 Y N -2.512 117.773 120.300 -0.025 0.000 2.677 132 Y HA 0.539 5.090 4.550 0.001 0.000 0.334 132 Y C -1.124 174.726 175.900 -0.084 0.000 1.196 132 Y CA -1.197 56.855 58.100 -0.079 0.000 1.059 132 Y CB 1.099 39.480 38.460 -0.133 0.000 1.315 132 Y HN 0.223 nan 8.280 nan 0.000 0.455 133 T N 3.063 117.569 114.554 -0.080 0.000 2.856 133 T HA 0.610 4.961 4.350 0.001 0.000 0.283 133 T C -0.701 173.942 174.700 -0.095 0.000 1.008 133 T CA -0.733 61.280 62.100 -0.145 0.000 0.997 133 T CB 1.386 70.119 68.868 -0.225 0.000 0.992 133 T HN 0.615 nan 8.240 nan 0.000 0.454 134 L N 3.242 124.421 121.223 -0.073 0.000 2.307 134 L HA 0.645 4.986 4.340 0.001 0.000 0.282 134 L C -0.655 176.105 176.870 -0.183 0.000 1.051 134 L CA -0.834 53.967 54.840 -0.065 0.000 0.804 134 L CB 0.922 43.005 42.059 0.041 0.000 1.197 134 L HN 0.386 nan 8.230 nan 0.000 0.431 135 L N 2.450 123.569 121.223 -0.173 0.000 2.388 135 L HA 0.439 4.780 4.340 0.001 0.000 0.264 135 L C -0.515 176.273 176.870 -0.136 0.000 0.998 135 L CA -0.784 53.932 54.840 -0.206 0.000 0.817 135 L CB 2.234 44.169 42.059 -0.207 0.000 1.338 135 L HN 0.542 nan 8.230 nan 0.000 0.414 136 Q N 2.062 121.791 119.800 -0.118 0.000 2.332 136 Q HA 0.144 4.484 4.340 0.001 0.000 0.263 136 Q C -0.344 175.620 176.000 -0.060 0.000 0.979 136 Q CA -0.012 55.749 55.803 -0.070 0.000 0.885 136 Q CB 1.298 30.013 28.738 -0.038 0.000 1.218 136 Q HN 0.282 nan 8.270 nan 0.000 0.405 137 K N 2.472 122.839 120.400 -0.056 0.000 2.382 137 K HA -0.119 4.202 4.320 0.001 0.000 0.275 137 K C -0.390 176.183 176.600 -0.044 0.000 1.009 137 K CA 0.290 56.544 56.287 -0.054 0.000 0.970 137 K CB 0.481 32.949 32.500 -0.052 0.000 0.934 137 K HN 0.677 nan 8.250 nan 0.000 0.479 138 D N 0.324 120.698 120.400 -0.044 0.000 3.260 138 D HA -0.238 4.403 4.640 0.001 0.000 0.205 138 D C 1.168 177.444 176.300 -0.039 0.000 1.300 138 D CA 2.618 56.594 54.000 -0.040 0.000 2.160 138 D CB -1.226 39.551 40.800 -0.039 0.000 1.288 138 D HN 0.802 nan 8.370 nan 0.000 0.490 139 T N -1.605 112.928 114.554 -0.036 0.000 3.023 139 T HA 0.014 4.365 4.350 0.001 0.000 0.266 139 T C 0.915 175.617 174.700 0.002 0.000 1.093 139 T CA 1.553 63.631 62.100 -0.036 0.000 1.129 139 T CB -0.073 68.772 68.868 -0.038 0.000 0.899 139 T HN 0.271 nan 8.240 nan 0.000 0.491 140 N N 0.201 118.901 118.700 0.001 0.000 2.714 140 N HA -0.130 4.611 4.740 0.001 0.000 0.250 140 N C -0.847 174.694 175.510 0.053 0.000 1.117 140 N CA 0.800 53.848 53.050 -0.004 0.000 0.719 140 N CB -1.587 36.893 38.487 -0.011 0.000 1.081 140 N HN 0.775 nan 8.380 nan 0.000 0.557 141 W N 0.515 121.669 121.300 -0.244 0.000 2.520 141 W HA 0.375 5.036 4.660 0.001 0.000 0.323 141 W C -2.234 174.009 176.519 -0.461 0.000 1.062 141 W CA -2.028 55.110 57.345 -0.345 0.000 1.215 141 W CB 1.319 30.625 29.460 -0.256 0.000 1.340 141 W HN -0.121 nan 8.180 nan 0.000 0.516 142 P HA -0.123 nan 4.420 nan 0.000 0.264 142 P C 0.069 176.929 177.300 -0.734 0.000 1.179 142 P CA 0.555 62.927 63.100 -1.213 0.000 0.763 142 P CB 0.456 30.641 31.700 -2.525 0.000 0.806 143 L N 2.818 123.794 121.223 -0.412 0.000 2.540 143 L HA 0.029 4.370 4.340 0.001 0.000 0.276 143 L C 1.605 178.297 176.870 -0.296 0.000 1.212 143 L CA 1.432 56.143 54.840 -0.215 0.000 0.893 143 L CB -0.595 41.430 42.059 -0.057 0.000 1.138 143 L HN 0.846 nan 8.230 nan 0.000 0.491 144 G N 2.687 111.249 108.800 -0.396 0.000 2.234 144 G HA2 -0.276 3.685 3.960 0.001 0.000 0.260 144 G HA3 -0.276 3.685 3.960 0.001 0.000 0.260 144 G C -0.341 174.207 174.900 -0.587 0.000 0.987 144 G CA -0.085 44.432 45.100 -0.972 0.000 0.625 144 G HN 0.561 nan 8.290 nan 0.000 0.532 145 W N 2.577 123.542 121.300 -0.559 0.000 2.261 145 W HA 0.586 5.246 4.660 0.001 0.000 0.323 145 W C -1.506 174.954 176.519 -0.099 0.000 1.243 145 W CA -2.350 54.788 57.345 -0.344 0.000 1.210 145 W CB 0.248 29.403 29.460 -0.508 0.000 1.149 145 W HN 0.019 nan 8.180 nan 0.000 0.562 146 P HA 0.239 nan 4.420 nan 0.000 0.278 146 P C -0.469 176.937 177.300 0.176 0.000 1.238 146 P CA -0.265 62.911 63.100 0.126 0.000 0.794 146 P CB 0.995 32.734 31.700 0.065 0.000 0.955 147 I N 0.722 121.306 120.570 0.024 0.000 2.556 147 I HA 0.285 4.456 4.170 0.001 0.000 0.284 147 I C 1.553 177.486 176.117 -0.307 0.000 1.114 147 I CA 0.392 61.582 61.300 -0.183 0.000 1.418 147 I CB -0.752 37.150 38.000 -0.164 0.000 1.394 147 I HN 0.665 nan 8.210 nan 0.000 0.552 148 G N 3.716 112.104 108.800 -0.687 0.000 2.338 148 G HA2 0.071 4.032 3.960 0.001 0.000 0.296 148 G HA3 0.071 4.032 3.960 0.001 0.000 0.296 148 G C 0.184 174.904 174.900 -0.300 0.000 1.040 148 G CA 0.127 44.878 45.100 -0.582 0.000 1.004 148 G HN 1.337 nan 8.290 nan 0.000 0.509 149 G N -1.768 106.896 108.800 -0.228 0.000 2.550 149 G HA2 0.784 4.744 3.960 0.001 0.000 0.293 149 G HA3 0.784 4.744 3.960 0.001 0.000 0.293 149 G C -1.172 173.645 174.900 -0.138 0.000 1.402 149 G CA -0.870 44.190 45.100 -0.068 0.000 0.784 149 G HN 0.597 nan 8.290 nan 0.000 0.482 150 F N 0.343 120.388 119.950 0.159 0.000 2.603 150 F HA 0.712 5.239 4.527 0.001 0.000 0.317 150 F C -1.752 173.914 175.800 -0.225 0.000 1.066 150 F CA -1.605 56.326 58.000 -0.116 0.000 0.941 150 F CB 2.200 41.221 39.000 0.036 0.000 1.291 150 F HN 0.347 nan 8.300 nan 0.000 0.472 151 P HA 0.292 nan 4.420 nan 0.000 0.293 151 P C -0.176 177.195 177.300 0.119 0.000 1.304 151 P CA -0.367 62.643 63.100 -0.151 0.000 0.767 151 P CB 0.367 31.838 31.700 -0.381 0.000 1.247 152 G N 0.284 109.209 108.800 0.208 0.000 2.647 152 G HA2 0.243 4.204 3.960 0.001 0.000 0.234 152 G HA3 0.243 4.204 3.960 0.001 0.000 0.234 152 G C -2.337 172.765 174.900 0.336 0.000 1.252 152 G CA -0.476 44.760 45.100 0.227 0.000 0.846 152 G HN 0.366 nan 8.290 nan 0.000 0.589 153 P HA 0.112 nan 4.420 nan 0.000 0.272 153 P C 0.113 177.539 177.300 0.210 0.000 1.240 153 P CA -0.356 62.780 63.100 0.060 0.000 0.791 153 P CB 0.499 32.147 31.700 -0.087 0.000 0.978 154 Q N -0.023 119.869 119.800 0.153 0.000 2.369 154 Q HA 0.270 4.611 4.340 0.001 0.000 0.295 154 Q C 1.070 177.138 176.000 0.114 0.000 1.075 154 Q CA 1.618 57.604 55.803 0.306 0.000 0.941 154 Q CB -0.066 28.778 28.738 0.178 0.000 1.260 154 Q HN 0.832 nan 8.270 nan 0.000 0.417 155 G N 1.764 110.615 108.800 0.085 0.000 4.220 155 G HA2 -0.143 3.817 3.960 0.001 0.000 0.197 155 G HA3 -0.143 3.817 3.960 0.001 0.000 0.197 155 G C -1.717 173.106 174.900 -0.129 0.000 1.518 155 G CA -0.004 45.071 45.100 -0.042 0.000 0.955 155 G HN 0.635 nan 8.290 nan 0.000 0.353 156 P HA 0.230 nan 4.420 nan 0.000 0.245 156 P C 0.735 177.819 177.300 -0.360 0.000 1.212 156 P CA 0.592 63.460 63.100 -0.387 0.000 0.774 156 P CB -0.151 31.245 31.700 -0.507 0.000 0.999 157 Y N -1.384 118.919 120.300 0.004 0.000 2.301 157 Y HA 0.019 4.570 4.550 0.002 0.000 0.295 157 Y C 1.393 177.236 175.900 -0.094 0.000 1.119 157 Y CA -0.472 57.592 58.100 -0.060 0.000 1.162 157 Y CB -0.878 37.569 38.460 -0.023 0.000 1.046 157 Y HN -0.191 nan 8.280 nan 0.000 0.538 158 Y N 1.126 121.428 120.300 0.003 0.000 2.804 158 Y HA -0.053 4.498 4.550 0.002 0.000 0.338 158 Y C 0.812 176.663 175.900 -0.083 0.000 1.252 158 Y CA -0.551 57.511 58.100 -0.063 0.000 1.576 158 Y CB -0.140 38.305 38.460 -0.026 0.000 1.223 158 Y HN 0.421 nan 8.280 nan 0.000 0.536 159 C N 3.526 122.463 119.300 -0.604 0.000 4.265 159 C HA -0.229 4.232 4.460 0.001 0.000 0.287 159 C C 1.363 176.234 174.990 -0.198 0.000 1.451 159 C CA 0.508 59.255 59.018 -0.452 0.000 1.966 159 C CB -2.395 25.021 27.740 -0.541 0.000 1.302 159 C HN 1.271 nan 8.230 nan 0.000 0.794 160 G N -0.300 108.403 108.800 -0.162 0.000 2.616 160 G HA2 0.630 4.591 3.960 0.001 0.000 0.268 160 G HA3 0.630 4.591 3.960 0.001 0.000 0.268 160 G C -0.465 174.396 174.900 -0.064 0.000 1.213 160 G CA 0.044 45.086 45.100 -0.097 0.000 0.926 160 G HN 1.138 nan 8.290 nan 0.000 0.523 161 I N -3.276 117.266 120.570 -0.046 0.000 2.865 161 I HA 0.906 5.076 4.170 0.001 0.000 0.302 161 I C 0.103 176.200 176.117 -0.032 0.000 1.140 161 I CA -0.815 60.474 61.300 -0.018 0.000 1.021 161 I CB 2.264 40.264 38.000 0.001 0.000 1.233 161 I HN 1.327 nan 8.210 nan 0.000 0.427 162 G N 2.188 110.976 108.800 -0.020 0.000 2.428 162 G HA2 0.324 4.285 3.960 0.001 0.000 0.681 162 G HA3 0.324 4.285 3.960 0.001 0.000 0.681 162 G C 0.049 174.932 174.900 -0.028 0.000 1.340 162 G CA -0.245 44.845 45.100 -0.017 0.000 0.915 162 G HN 1.333 nan 8.290 nan 0.000 0.645 163 A N -0.194 122.634 122.820 0.013 0.000 2.019 163 A HA 0.137 4.458 4.320 0.001 0.000 0.219 163 A C 1.932 179.559 177.584 0.072 0.000 1.164 163 A CA 2.389 54.458 52.037 0.053 0.000 0.644 163 A CB -0.365 18.687 19.000 0.087 0.000 0.805 163 A HN 1.090 nan 8.150 nan 0.000 0.449 164 E N 0.035 120.263 120.200 0.046 0.000 2.442 164 E HA 0.033 4.384 4.350 0.001 0.000 0.195 164 E C 1.329 177.930 176.600 0.002 0.000 1.030 164 E CA 0.930 57.401 56.400 0.117 0.000 0.869 164 E CB 0.011 29.778 29.700 0.110 0.000 0.857 164 E HN 0.664 nan 8.360 nan 0.000 0.505 165 K N -0.314 119.961 120.400 -0.209 0.000 2.435 165 K HA 0.246 4.567 4.320 0.001 0.000 0.199 165 K C 0.295 176.607 176.600 -0.479 0.000 1.153 165 K CA 0.130 56.298 56.287 -0.198 0.000 0.974 165 K CB 1.030 33.451 32.500 -0.132 0.000 0.997 165 K HN -0.067 nan 8.250 nan 0.000 0.547 166 S N 1.284 116.578 115.700 -0.677 0.000 2.664 166 S HA 0.421 4.891 4.470 0.001 0.000 0.262 166 S C -1.404 173.072 174.600 -0.207 0.000 1.229 166 S CA -0.787 57.204 58.200 -0.349 0.000 1.151 166 S CB 0.015 63.188 63.200 -0.045 0.000 1.054 166 S HN 0.070 nan 8.310 nan 0.000 0.483 167 F N 2.521 122.664 119.950 0.322 0.000 2.371 167 F HA 0.580 5.108 4.527 0.002 0.000 0.363 167 F C 1.418 177.434 175.800 0.361 0.000 1.122 167 F CA -0.570 57.602 58.000 0.286 0.000 1.129 167 F CB 1.042 40.153 39.000 0.186 0.000 1.173 167 F HN 0.743 nan 8.300 nan 0.000 0.489 168 G N 2.562 111.554 108.800 0.320 0.000 2.204 168 G HA2 -0.303 3.658 3.960 0.001 0.000 0.244 168 G HA3 -0.303 3.658 3.960 0.001 0.000 0.244 168 G C 1.294 176.070 174.900 -0.207 0.000 1.062 168 G CA 0.213 45.359 45.100 0.077 0.000 0.798 168 G HN 0.706 nan 8.290 nan 0.000 0.496 169 R N -0.184 120.235 120.500 -0.135 0.000 2.105 169 R HA -0.115 4.225 4.340 0.001 0.000 0.239 169 R C 2.131 178.278 176.300 -0.254 0.000 1.135 169 R CA 1.995 57.894 56.100 -0.335 0.000 0.967 169 R CB -0.294 29.983 30.300 -0.039 0.000 0.861 169 R HN 0.416 nan 8.270 nan 0.000 0.442 170 D N 0.490 120.816 120.400 -0.123 0.000 2.268 170 D HA -0.252 4.389 4.640 0.001 0.000 0.189 170 D C 1.757 177.991 176.300 -0.109 0.000 1.010 170 D CA 2.086 56.035 54.000 -0.085 0.000 0.862 170 D CB -0.244 40.529 40.800 -0.046 0.000 0.943 170 D HN 0.294 nan 8.370 nan 0.000 0.451 171 I N -0.261 120.220 120.570 -0.147 0.000 2.142 171 I HA -0.255 3.916 4.170 0.001 0.000 0.240 171 I C 2.447 178.475 176.117 -0.148 0.000 1.078 171 I CA 0.614 61.833 61.300 -0.134 0.000 1.343 171 I CB -0.298 37.616 38.000 -0.145 0.000 1.046 171 I HN -0.047 nan 8.210 nan 0.000 0.405 172 V N 0.777 120.506 119.914 -0.309 0.000 2.220 172 V HA -0.339 3.782 4.120 0.001 0.000 0.246 172 V C 2.178 178.238 176.094 -0.056 0.000 1.049 172 V CA 2.246 64.385 62.300 -0.269 0.000 1.003 172 V CB -0.669 30.729 31.823 -0.707 0.000 0.634 172 V HN 0.396 nan 8.190 nan 0.000 0.444 173 D N 0.006 120.362 120.400 -0.072 0.000 2.158 173 D HA -0.159 4.482 4.640 0.001 0.000 0.197 173 D C 2.183 178.504 176.300 0.036 0.000 0.995 173 D CA 1.681 55.702 54.000 0.034 0.000 0.846 173 D CB -0.384 40.415 40.800 -0.002 0.000 0.941 173 D HN 0.435 nan 8.370 nan 0.000 0.456 174 A N 0.336 123.154 122.820 -0.005 0.000 1.883 174 A HA -0.249 4.072 4.320 0.001 0.000 0.217 174 A C 2.140 179.724 177.584 0.001 0.000 1.186 174 A CA 1.873 53.902 52.037 -0.014 0.000 0.624 174 A CB -0.981 18.009 19.000 -0.016 0.000 0.822 174 A HN 0.432 nan 8.150 nan 0.000 0.444 175 H N -2.303 116.722 119.070 -0.075 0.000 2.353 175 H HA -0.191 4.365 4.556 0.001 0.000 0.300 175 H C 1.954 177.241 175.328 -0.068 0.000 1.090 175 H CA 1.981 57.958 56.048 -0.118 0.000 1.327 175 H CB -0.380 29.273 29.762 -0.183 0.000 1.383 175 H HN 0.690 nan 8.280 nan 0.000 0.508 176 Y N 1.563 121.778 120.300 -0.141 0.000 2.053 176 Y HA -0.274 4.277 4.550 0.002 0.000 0.277 176 Y C 2.767 178.557 175.900 -0.183 0.000 1.159 176 Y CA 1.546 59.551 58.100 -0.157 0.000 1.125 176 Y CB 0.100 38.537 38.460 -0.038 0.000 0.969 176 Y HN 0.176 nan 8.280 nan 0.000 0.492 177 K N 0.014 120.410 120.400 -0.007 0.000 2.026 177 K HA -0.205 4.116 4.320 0.001 0.000 0.208 177 K C 2.294 178.833 176.600 -0.103 0.000 1.048 177 K CA 0.934 57.160 56.287 -0.102 0.000 0.929 177 K CB -0.408 32.023 32.500 -0.116 0.000 0.713 177 K HN 0.385 nan 8.250 nan 0.000 0.439 178 A N 1.514 124.229 122.820 -0.175 0.000 1.869 178 A HA -0.271 4.050 4.320 0.001 0.000 0.218 178 A C 2.544 180.008 177.584 -0.199 0.000 1.203 178 A CA 2.017 53.898 52.037 -0.260 0.000 0.638 178 A CB -1.283 17.508 19.000 -0.350 0.000 0.831 178 A HN 0.456 nan 8.150 nan 0.000 0.450 179 C N -0.996 118.124 119.300 -0.301 0.000 2.413 179 C HA -0.113 4.348 4.460 0.001 0.000 0.277 179 C C 2.676 177.607 174.990 -0.099 0.000 1.228 179 C CA 1.130 59.980 59.018 -0.280 0.000 1.731 179 C CB -1.655 25.807 27.740 -0.464 0.000 2.042 179 C HN 0.641 nan 8.230 nan 0.000 0.468 180 L N -0.581 120.620 121.223 -0.036 0.000 2.043 180 L HA -0.239 4.102 4.340 0.001 0.000 0.212 180 L C 2.495 179.380 176.870 0.025 0.000 1.075 180 L CA 2.186 57.029 54.840 0.005 0.000 0.752 180 L CB -0.809 41.243 42.059 -0.011 0.000 0.891 180 L HN 0.496 nan 8.230 nan 0.000 0.432 181 Y N 0.424 120.666 120.300 -0.097 0.000 2.145 181 Y HA -0.271 4.280 4.550 0.001 0.000 0.286 181 Y C 2.477 178.346 175.900 -0.053 0.000 1.145 181 Y CA 1.433 59.484 58.100 -0.082 0.000 1.148 181 Y CB -0.194 38.199 38.460 -0.111 0.000 0.981 181 Y HN 0.105 nan 8.280 nan 0.000 0.507 182 A N 0.069 123.002 122.820 0.188 0.000 1.978 182 A HA 0.040 4.361 4.320 0.001 0.000 0.220 182 A C 2.027 179.691 177.584 0.133 0.000 1.170 182 A CA 1.742 53.865 52.037 0.143 0.000 0.636 182 A CB -1.476 17.563 19.000 0.064 0.000 0.810 182 A HN 1.166 nan 8.150 nan 0.000 0.448 183 G N -2.076 106.771 108.800 0.079 0.000 2.148 183 G HA2 -0.140 3.820 3.960 0.001 0.000 0.203 183 G HA3 -0.140 3.820 3.960 0.001 0.000 0.203 183 G C -0.025 174.986 174.900 0.185 0.000 0.993 183 G CA -0.060 45.109 45.100 0.114 0.000 0.661 183 G HN 0.336 nan 8.290 nan 0.000 0.518 184 I N 1.328 121.944 120.570 0.076 0.000 2.556 184 I HA 0.089 4.260 4.170 0.001 0.000 0.284 184 I C 0.817 176.941 176.117 0.011 0.000 1.114 184 I CA -0.429 60.868 61.300 -0.006 0.000 1.418 184 I CB 0.689 38.581 38.000 -0.179 0.000 1.394 184 I HN 0.174 nan 8.210 nan 0.000 0.552 185 N N 6.987 125.703 118.700 0.026 0.000 2.605 185 N HA 0.117 4.858 4.740 0.001 0.000 0.282 185 N C -0.469 175.045 175.510 0.006 0.000 1.206 185 N CA 0.071 53.124 53.050 0.005 0.000 1.074 185 N CB -0.144 38.328 38.487 -0.024 0.000 1.434 185 N HN 0.552 nan 8.380 nan 0.000 0.506 186 I N 1.782 122.368 120.570 0.025 0.000 2.365 186 I HA 0.148 4.319 4.170 0.001 0.000 0.291 186 I C 1.114 177.277 176.117 0.076 0.000 1.004 186 I CA -0.077 61.249 61.300 0.042 0.000 1.311 186 I CB 0.946 38.947 38.000 0.001 0.000 1.401 186 I HN 0.538 nan 8.210 nan 0.000 0.491 187 S N 4.753 120.478 115.700 0.043 0.000 2.512 187 S HA 0.545 5.016 4.470 0.001 0.000 0.216 187 S C 0.446 175.082 174.600 0.060 0.000 1.006 187 S CA 0.228 58.458 58.200 0.050 0.000 0.915 187 S CB 0.330 63.536 63.200 0.010 0.000 0.824 187 S HN 0.995 nan 8.310 nan 0.000 0.497 188 G N 0.777 109.548 108.800 -0.048 0.000 2.328 188 G HA2 0.431 4.392 3.960 0.001 0.000 0.299 188 G HA3 0.431 4.392 3.960 0.001 0.000 0.299 188 G C -1.462 173.302 174.900 -0.226 0.000 1.435 188 G CA -0.493 44.545 45.100 -0.104 0.000 0.865 188 G HN 0.863 nan 8.290 nan 0.000 0.601 189 I N -1.965 118.508 120.570 -0.162 0.000 3.264 189 I HA 0.992 5.163 4.170 0.001 0.000 0.315 189 I C -0.941 175.222 176.117 0.076 0.000 1.154 189 I CA -1.458 59.827 61.300 -0.026 0.000 0.962 189 I CB 2.836 40.801 38.000 -0.059 0.000 1.265 189 I HN 1.001 nan 8.210 nan 0.000 0.463 190 N N 0.051 118.838 118.700 0.145 0.000 3.049 190 N HA 0.443 5.184 4.740 0.001 0.000 0.244 190 N C -0.870 174.650 175.510 0.016 0.000 1.203 190 N CA -0.794 52.291 53.050 0.059 0.000 0.945 190 N CB 1.136 39.573 38.487 -0.082 0.000 1.616 190 N HN 1.017 nan 8.380 nan 0.000 0.505 191 G N 0.516 109.166 108.800 -0.250 0.000 2.365 191 G HA2 0.272 4.232 3.960 0.001 0.000 0.249 191 G HA3 0.272 4.232 3.960 0.001 0.000 0.249 191 G C -0.298 174.257 174.900 -0.576 0.000 1.288 191 G CA -0.086 44.502 45.100 -0.854 0.000 0.887 191 G HN 0.560 nan 8.290 nan 0.000 0.524 192 E N 0.983 120.865 120.200 -0.530 0.000 2.330 192 E HA 0.187 4.538 4.350 0.001 0.000 0.256 192 E C 1.717 178.300 176.600 -0.027 0.000 1.146 192 E CA -0.799 55.498 56.400 -0.171 0.000 0.945 192 E CB 1.602 31.210 29.700 -0.153 0.000 1.182 192 E HN 0.117 nan 8.360 nan 0.000 0.480 193 V N 0.733 120.728 119.914 0.135 0.000 2.343 193 V HA -0.170 3.951 4.120 0.001 0.000 0.247 193 V C 1.582 177.793 176.094 0.194 0.000 1.051 193 V CA 1.423 63.838 62.300 0.191 0.000 1.036 193 V CB -0.268 31.638 31.823 0.138 0.000 0.654 193 V HN 0.560 nan 8.190 nan 0.000 0.451 194 M N 3.058 122.724 119.600 0.109 0.000 2.162 194 M HA 0.286 4.767 4.480 0.001 0.000 0.356 194 M C -2.484 173.790 176.300 -0.044 0.000 1.303 194 M CA -1.832 53.545 55.300 0.128 0.000 1.116 194 M CB 1.443 34.117 32.600 0.123 0.000 1.632 194 M HN -0.011 nan 8.290 nan 0.000 0.469 195 P HA 0.103 nan 4.420 nan 0.000 0.263 195 P C 0.448 177.819 177.300 0.118 0.000 1.195 195 P CA 0.992 63.911 63.100 -0.302 0.000 0.762 195 P CB 0.505 31.714 31.700 -0.819 0.000 0.799 196 G N 1.761 110.631 108.800 0.116 0.000 2.176 196 G HA2 -0.223 3.738 3.960 0.001 0.000 0.232 196 G HA3 -0.223 3.738 3.960 0.001 0.000 0.232 196 G C -0.010 174.868 174.900 -0.038 0.000 0.986 196 G CA -0.142 45.031 45.100 0.120 0.000 0.643 196 G HN 0.674 nan 8.290 nan 0.000 0.522 197 Q N -0.734 118.916 119.800 -0.249 0.000 2.282 197 Q HA 0.652 4.993 4.340 0.001 0.000 0.260 197 Q C -0.844 174.805 176.000 -0.586 0.000 0.964 197 Q CA -0.981 54.634 55.803 -0.314 0.000 0.880 197 Q CB 1.165 29.765 28.738 -0.229 0.000 1.286 197 Q HN 0.332 nan 8.270 nan 0.000 0.445 198 W N 1.040 121.994 121.300 -0.577 0.000 3.047 198 W HA 0.478 5.138 4.660 0.001 0.000 0.341 198 W C -0.850 175.301 176.519 -0.614 0.000 1.225 198 W CA -0.550 56.451 57.345 -0.574 0.000 1.150 198 W CB 1.752 30.860 29.460 -0.588 0.000 1.470 198 W HN 0.566 nan 8.180 nan 0.000 0.578 199 E N 1.103 121.336 120.200 0.055 0.000 2.340 199 E HA 0.615 4.966 4.350 0.001 0.000 0.273 199 E C -1.685 175.079 176.600 0.274 0.000 0.891 199 E CA -0.791 55.649 56.400 0.067 0.000 0.757 199 E CB 2.013 31.703 29.700 -0.018 0.000 1.231 199 E HN 0.279 nan 8.360 nan 0.000 0.439 200 F N 0.330 120.369 119.950 0.150 0.000 2.613 200 F HA 0.611 5.139 4.527 0.001 0.000 0.310 200 F C -1.433 174.367 175.800 -0.000 0.000 1.085 200 F CA -0.888 57.138 58.000 0.043 0.000 0.945 200 F CB 1.410 40.459 39.000 0.082 0.000 1.298 200 F HN 0.220 nan 8.300 nan 0.000 0.455 201 Q N 1.810 121.684 119.800 0.123 0.000 2.333 201 Q HA 0.616 4.957 4.340 0.001 0.000 0.267 201 Q C -1.223 174.846 176.000 0.114 0.000 1.012 201 Q CA -0.940 54.873 55.803 0.018 0.000 0.824 201 Q CB 2.606 31.338 28.738 -0.011 0.000 1.290 201 Q HN 0.679 nan 8.270 nan 0.000 0.449 202 V N 2.992 122.955 119.914 0.082 0.000 2.353 202 V HA 0.410 4.531 4.120 0.001 0.000 0.264 202 V C 0.785 176.873 176.094 -0.011 0.000 1.049 202 V CA -0.273 62.066 62.300 0.066 0.000 0.896 202 V CB 0.474 32.339 31.823 0.071 0.000 1.025 202 V HN 0.884 nan 8.190 nan 0.000 0.475 203 G N 7.067 115.851 108.800 -0.025 0.000 2.732 203 G HA2 0.199 4.160 3.960 0.001 0.000 0.244 203 G HA3 0.199 4.160 3.960 0.001 0.000 0.244 203 G C -2.244 172.569 174.900 -0.145 0.000 1.226 203 G CA -0.866 44.188 45.100 -0.076 0.000 0.860 203 G HN 0.580 nan 8.290 nan 0.000 0.583 204 P HA 0.067 nan 4.420 nan 0.000 0.257 204 P C -0.530 176.484 177.300 -0.476 0.000 1.189 204 P CA 0.511 63.377 63.100 -0.390 0.000 0.780 204 P CB 0.577 31.906 31.700 -0.618 0.000 0.772 205 S N 2.126 117.659 115.700 -0.279 0.000 2.526 205 S HA 0.397 4.868 4.470 0.001 0.000 0.293 205 S C -0.319 174.240 174.600 -0.068 0.000 1.092 205 S CA -0.788 57.297 58.200 -0.190 0.000 0.980 205 S CB 1.852 65.007 63.200 -0.075 0.000 1.048 205 S HN 0.395 nan 8.310 nan 0.000 0.483 206 V N 2.927 122.807 119.914 -0.057 0.000 2.406 206 V HA 0.795 4.916 4.120 0.001 0.000 0.272 206 V C 0.831 176.906 176.094 -0.032 0.000 1.043 206 V CA 0.888 63.236 62.300 0.080 0.000 0.915 206 V CB -0.112 31.799 31.823 0.147 0.000 0.988 206 V HN 1.272 nan 8.190 nan 0.000 0.466 207 G N 5.574 114.310 108.800 -0.107 0.000 2.651 207 G HA2 -0.385 3.575 3.960 0.001 0.000 0.315 207 G HA3 -0.385 3.575 3.960 0.001 0.000 0.315 207 G C 0.621 174.937 174.900 -0.973 0.000 1.258 207 G CA 0.961 45.480 45.100 -0.967 0.000 1.002 207 G HN 1.367 nan 8.290 nan 0.000 0.551 208 I N 2.113 122.263 120.570 -0.701 0.000 2.208 208 I HA -0.152 4.019 4.170 0.001 0.000 0.245 208 I C 3.166 179.282 176.117 -0.002 0.000 1.097 208 I CA 2.891 64.093 61.300 -0.163 0.000 1.363 208 I CB -0.558 37.491 38.000 0.081 0.000 1.051 208 I HN 0.905 nan 8.210 nan 0.000 0.413 209 S N -1.438 114.248 115.700 -0.024 0.000 2.440 209 S HA -0.204 4.267 4.470 0.001 0.000 0.238 209 S C 2.175 176.803 174.600 0.046 0.000 1.010 209 S CA 1.412 59.646 58.200 0.056 0.000 0.972 209 S CB -0.970 62.251 63.200 0.035 0.000 0.774 209 S HN 0.540 nan 8.310 nan 0.000 0.501 210 S N 1.910 117.591 115.700 -0.031 0.000 2.343 210 S HA 0.014 4.484 4.470 0.001 0.000 0.219 210 S C 2.165 176.714 174.600 -0.085 0.000 1.033 210 S CA 1.523 59.688 58.200 -0.058 0.000 1.014 210 S CB -1.435 61.706 63.200 -0.100 0.000 0.915 210 S HN 0.740 nan 8.310 nan 0.000 0.435 211 G N 1.087 109.833 108.800 -0.089 0.000 2.505 211 G HA2 -0.268 3.693 3.960 0.001 0.000 0.220 211 G HA3 -0.268 3.693 3.960 0.001 0.000 0.220 211 G C 1.167 175.993 174.900 -0.123 0.000 1.145 211 G CA 1.409 46.363 45.100 -0.243 0.000 0.761 211 G HN 0.533 nan 8.290 nan 0.000 0.571 212 D N 0.076 120.606 120.400 0.217 0.000 2.084 212 D HA -0.064 4.577 4.640 0.001 0.000 0.194 212 D C 2.660 179.082 176.300 0.203 0.000 0.990 212 D CA 1.013 55.212 54.000 0.332 0.000 0.826 212 D CB -0.342 40.678 40.800 0.367 0.000 0.971 212 D HN 0.389 nan 8.370 nan 0.000 0.453 213 Q N 0.016 119.890 119.800 0.124 0.000 2.020 213 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 213 Q C 2.356 178.314 176.000 -0.069 0.000 0.982 213 Q CA 1.000 56.799 55.803 -0.006 0.000 0.838 213 Q CB -0.091 28.662 28.738 0.025 0.000 0.899 213 Q HN 0.099 nan 8.270 nan 0.000 0.423 214 V N -0.445 119.414 119.914 -0.091 0.000 2.324 214 V HA -0.295 3.826 4.120 0.001 0.000 0.250 214 V C 1.626 177.590 176.094 -0.217 0.000 1.060 214 V CA 1.973 64.173 62.300 -0.168 0.000 1.042 214 V CB -0.626 30.997 31.823 -0.332 0.000 0.650 214 V HN 0.500 nan 8.190 nan 0.000 0.450 215 W N -0.662 120.536 121.300 -0.170 0.000 2.381 215 W HA -0.110 4.551 4.660 0.002 0.000 0.301 215 W C 2.396 178.878 176.519 -0.063 0.000 1.205 215 W CA 1.137 58.399 57.345 -0.138 0.000 1.285 215 W CB -0.503 28.872 29.460 -0.141 0.000 1.133 215 W HN -0.006 nan 8.180 nan 0.000 0.521 216 V N 0.421 120.407 119.914 0.119 0.000 2.515 216 V HA -0.247 3.873 4.120 0.001 0.000 0.250 216 V C 2.241 178.332 176.094 -0.005 0.000 1.058 216 V CA 1.713 64.007 62.300 -0.010 0.000 1.064 216 V CB -1.405 30.205 31.823 -0.355 0.000 0.675 216 V HN 0.232 nan 8.190 nan 0.000 0.461 217 A N 0.245 123.033 122.820 -0.055 0.000 1.902 217 A HA -0.210 4.110 4.320 0.001 0.000 0.217 217 A C 2.393 180.025 177.584 0.080 0.000 1.181 217 A CA 1.693 53.697 52.037 -0.055 0.000 0.623 217 A CB -0.453 18.515 19.000 -0.054 0.000 0.818 217 A HN 0.489 nan 8.150 nan 0.000 0.443 218 R N -2.247 118.317 120.500 0.106 0.000 2.096 218 R HA -0.144 4.197 4.340 0.001 0.000 0.235 218 R C 2.137 178.531 176.300 0.156 0.000 1.127 218 R CA 1.633 57.797 56.100 0.106 0.000 0.968 218 R CB -0.493 29.767 30.300 -0.066 0.000 0.861 218 R HN 0.722 nan 8.270 nan 0.000 0.440 219 Y N 1.452 121.801 120.300 0.082 0.000 2.145 219 Y HA -0.171 4.380 4.550 0.001 0.000 0.286 219 Y C 1.966 177.926 175.900 0.099 0.000 1.145 219 Y CA 1.495 59.641 58.100 0.076 0.000 1.148 219 Y CB -0.136 38.365 38.460 0.069 0.000 0.981 219 Y HN -0.081 nan 8.280 nan 0.000 0.507 220 I N -0.402 120.304 120.570 0.227 0.000 2.286 220 I HA -0.281 3.890 4.170 0.001 0.000 0.248 220 I C 2.301 178.530 176.117 0.187 0.000 1.115 220 I CA 1.198 62.657 61.300 0.266 0.000 1.392 220 I CB -0.484 37.605 38.000 0.147 0.000 1.065 220 I HN 0.334 nan 8.210 nan 0.000 0.418 221 L N 1.093 122.355 121.223 0.065 0.000 1.994 221 L HA -0.238 4.103 4.340 0.001 0.000 0.208 221 L C 2.493 179.262 176.870 -0.167 0.000 1.071 221 L CA 2.027 56.748 54.840 -0.199 0.000 0.745 221 L CB -0.570 41.177 42.059 -0.519 0.000 0.892 221 L HN 0.183 nan 8.230 nan 0.000 0.431 222 E N -1.155 118.954 120.200 -0.151 0.000 2.106 222 E HA -0.203 4.148 4.350 0.001 0.000 0.192 222 E C 2.224 178.677 176.600 -0.244 0.000 0.984 222 E CA 0.576 56.868 56.400 -0.179 0.000 0.806 222 E CB 0.017 29.643 29.700 -0.122 0.000 0.750 222 E HN 0.319 nan 8.360 nan 0.000 0.458 223 R N 0.230 120.522 120.500 -0.346 0.000 2.120 223 R HA -0.100 4.241 4.340 0.001 0.000 0.234 223 R C 2.292 178.406 176.300 -0.310 0.000 1.123 223 R CA 0.888 56.699 56.100 -0.481 0.000 0.975 223 R CB -0.383 29.410 30.300 -0.846 0.000 0.866 223 R HN 0.382 nan 8.270 nan 0.000 0.446 224 I N 0.459 120.970 120.570 -0.099 0.000 2.233 224 I HA -0.244 3.927 4.170 0.001 0.000 0.243 224 I C 2.579 178.649 176.117 -0.077 0.000 1.093 224 I CA 1.688 62.985 61.300 -0.004 0.000 1.380 224 I CB -0.640 37.408 38.000 0.081 0.000 1.067 224 I HN 0.257 nan 8.210 nan 0.000 0.413 225 T N -1.368 113.119 114.554 -0.113 0.000 2.665 225 T HA -0.313 4.038 4.350 0.001 0.000 0.268 225 T C 1.744 176.375 174.700 -0.115 0.000 1.035 225 T CA 1.763 63.795 62.100 -0.114 0.000 1.151 225 T CB -0.660 68.129 68.868 -0.133 0.000 0.862 225 T HN 0.403 nan 8.240 nan 0.000 0.438 226 E N 0.789 120.901 120.200 -0.146 0.000 2.108 226 E HA -0.197 4.154 4.350 0.001 0.000 0.203 226 E C 2.213 178.741 176.600 -0.120 0.000 1.022 226 E CA 1.963 58.276 56.400 -0.146 0.000 0.823 226 E CB -0.369 29.214 29.700 -0.196 0.000 0.744 226 E HN 0.715 nan 8.360 nan 0.000 0.456 227 I N 0.364 120.863 120.570 -0.119 0.000 2.226 227 I HA -0.225 3.946 4.170 0.001 0.000 0.245 227 I C 2.441 178.521 176.117 -0.061 0.000 1.100 227 I CA 1.001 62.250 61.300 -0.084 0.000 1.374 227 I CB -0.356 37.609 38.000 -0.060 0.000 1.057 227 I HN 0.132 nan 8.210 nan 0.000 0.413 228 A N 0.505 123.289 122.820 -0.060 0.000 2.206 228 A HA 0.225 4.546 4.320 0.001 0.000 0.211 228 A C 1.776 179.331 177.584 -0.048 0.000 1.158 228 A CA 0.802 52.811 52.037 -0.047 0.000 0.761 228 A CB -0.718 18.254 19.000 -0.047 0.000 0.801 228 A HN 0.583 nan 8.150 nan 0.000 0.473 229 G N -1.174 107.591 108.800 -0.059 0.000 2.272 229 G HA2 -0.101 3.860 3.960 0.001 0.000 0.280 229 G HA3 -0.101 3.860 3.960 0.001 0.000 0.280 229 G C -0.132 174.732 174.900 -0.059 0.000 1.067 229 G CA 0.375 45.440 45.100 -0.057 0.000 0.902 229 G HN 0.933 nan 8.290 nan 0.000 0.500 230 V N -0.767 119.105 119.914 -0.070 0.000 2.962 230 V HA 0.707 4.828 4.120 0.001 0.000 0.313 230 V C 0.269 176.307 176.094 -0.093 0.000 1.099 230 V CA -0.848 61.407 62.300 -0.074 0.000 0.971 230 V CB 2.433 34.218 31.823 -0.064 0.000 1.028 230 V HN 0.372 nan 8.190 nan 0.000 0.430 231 V N 3.814 123.667 119.914 -0.102 0.000 2.547 231 V HA 0.560 4.680 4.120 0.001 0.000 0.299 231 V C -0.265 175.739 176.094 -0.150 0.000 1.040 231 V CA -0.654 61.574 62.300 -0.121 0.000 0.913 231 V CB 1.825 33.581 31.823 -0.111 0.000 0.992 231 V HN 0.661 nan 8.190 nan 0.000 0.449 232 V N 1.932 121.728 119.914 -0.197 0.000 2.539 232 V HA 0.780 4.900 4.120 0.001 0.000 0.292 232 V C 0.198 176.077 176.094 -0.359 0.000 1.045 232 V CA -0.433 61.688 62.300 -0.299 0.000 0.945 232 V CB 1.312 32.853 31.823 -0.470 0.000 0.993 232 V HN 0.978 nan 8.190 nan 0.000 0.464 233 T N -0.113 114.209 114.554 -0.386 0.000 2.863 233 T HA 0.668 5.019 4.350 0.001 0.000 0.285 233 T C -0.289 174.119 174.700 -0.488 0.000 1.009 233 T CA -0.341 61.547 62.100 -0.354 0.000 0.989 233 T CB 1.581 70.346 68.868 -0.172 0.000 1.004 233 T HN 0.355 nan 8.240 nan 0.000 0.455 234 F N 0.099 120.041 119.950 -0.013 0.000 2.660 234 F HA 0.234 4.761 4.527 0.001 0.000 0.302 234 F C 1.335 177.119 175.800 -0.027 0.000 1.103 234 F CA -0.823 57.166 58.000 -0.019 0.000 1.340 234 F CB 0.325 39.298 39.000 -0.044 0.000 1.048 234 F HN 0.597 nan 8.300 nan 0.000 0.551 235 D N 3.591 124.030 120.400 0.064 0.000 2.434 235 D HA -0.014 4.627 4.640 0.001 0.000 0.252 235 D C -1.424 174.891 176.300 0.024 0.000 1.185 235 D CA -1.259 52.764 54.000 0.039 0.000 0.886 235 D CB 1.480 42.280 40.800 0.000 0.000 1.148 235 D HN 0.046 nan 8.370 nan 0.000 0.483 236 P HA -0.134 nan 4.420 nan 0.000 0.219 236 P C 0.122 177.436 177.300 0.023 0.000 1.146 236 P CA 1.191 64.311 63.100 0.034 0.000 0.808 236 P CB 0.314 32.043 31.700 0.048 0.000 0.779 237 K N -0.629 119.782 120.400 0.018 0.000 2.803 237 K HA 0.301 4.622 4.320 0.001 0.000 0.229 237 K C -2.424 174.173 176.600 -0.006 0.000 1.084 237 K CA -1.486 54.809 56.287 0.014 0.000 1.063 237 K CB 1.114 33.641 32.500 0.044 0.000 1.254 237 K HN -0.231 nan 8.250 nan 0.000 0.551 238 P HA 0.054 nan 4.420 nan 0.000 0.221 238 P C -0.173 177.058 177.300 -0.115 0.000 1.155 238 P CA 0.360 63.397 63.100 -0.105 0.000 0.812 238 P CB 0.356 31.942 31.700 -0.190 0.000 0.801 239 I N 0.727 121.232 120.570 -0.107 0.000 2.406 239 I HA 0.367 4.538 4.170 0.001 0.000 0.290 239 I C -2.513 173.692 176.117 0.148 0.000 0.999 239 I CA -3.629 57.649 61.300 -0.038 0.000 1.124 239 I CB 1.169 39.039 38.000 -0.217 0.000 1.289 239 I HN -0.211 nan 8.210 nan 0.000 0.441 240 P HA 0.520 nan 4.420 nan 0.000 0.274 240 P C 0.386 177.865 177.300 0.298 0.000 1.246 240 P CA 0.321 63.548 63.100 0.212 0.000 0.795 240 P CB 0.902 32.714 31.700 0.187 0.000 1.006 241 G N 0.953 109.877 108.800 0.206 0.000 2.475 241 G HA2 -0.191 3.770 3.960 0.001 0.000 0.223 241 G HA3 -0.191 3.770 3.960 0.001 0.000 0.223 241 G C -0.617 174.320 174.900 0.062 0.000 1.201 241 G CA -0.044 45.144 45.100 0.146 0.000 0.962 241 G HN 0.562 nan 8.290 nan 0.000 0.586 242 D N 1.222 121.509 120.400 -0.189 0.000 2.994 242 D HA 0.492 5.133 4.640 0.001 0.000 0.240 242 D C -0.713 175.089 176.300 -0.831 0.000 1.195 242 D CA 0.023 53.812 54.000 -0.352 0.000 0.957 242 D CB -0.491 40.065 40.800 -0.407 0.000 1.105 242 D HN 0.429 nan 8.370 nan 0.000 0.477 243 W N 0.460 121.641 121.300 -0.199 0.000 3.138 243 W HA 0.346 5.007 4.660 0.001 0.000 0.331 243 W C 0.057 176.316 176.519 -0.432 0.000 1.166 243 W CA -1.237 55.992 57.345 -0.193 0.000 1.212 243 W CB 0.670 30.143 29.460 0.022 0.000 1.399 243 W HN -0.227 nan 8.180 nan 0.000 0.514 244 N N 0.810 119.473 118.700 -0.061 0.000 2.441 244 N HA 0.340 5.080 4.740 0.001 0.000 0.251 244 N C 0.455 175.942 175.510 -0.038 0.000 1.242 244 N CA 0.611 53.597 53.050 -0.106 0.000 0.898 244 N CB 0.599 39.102 38.487 0.027 0.000 1.100 244 N HN 0.628 nan 8.380 nan 0.000 0.443 245 G N -0.857 107.932 108.800 -0.018 0.000 2.537 245 G HA2 0.659 4.620 3.960 0.001 0.000 0.297 245 G HA3 0.659 4.620 3.960 0.001 0.000 0.297 245 G C -1.211 173.691 174.900 0.002 0.000 1.310 245 G CA -0.426 44.678 45.100 0.006 0.000 1.027 245 G HN 0.640 nan 8.290 nan 0.000 0.505 246 A N -0.977 121.841 122.820 -0.004 0.000 2.343 246 A HA 0.825 5.146 4.320 0.001 0.000 0.308 246 A C 0.189 177.757 177.584 -0.027 0.000 1.092 246 A CA 0.062 52.081 52.037 -0.029 0.000 0.751 246 A CB 1.432 20.413 19.000 -0.032 0.000 1.203 246 A HN 1.404 nan 8.150 nan 0.000 0.452 247 G N -0.069 108.676 108.800 -0.091 0.000 2.568 247 G HA2 0.653 4.614 3.960 0.001 0.000 0.313 247 G HA3 0.653 4.614 3.960 0.001 0.000 0.313 247 G C -0.204 174.555 174.900 -0.235 0.000 1.227 247 G CA -0.041 44.994 45.100 -0.108 0.000 0.979 247 G HN 1.599 nan 8.290 nan 0.000 0.486 248 A N 0.527 123.240 122.820 -0.179 0.000 3.150 248 A HA 0.493 4.814 4.320 0.001 0.000 0.328 248 A C 0.100 177.611 177.584 -0.123 0.000 1.104 248 A CA -0.580 51.324 52.037 -0.223 0.000 0.937 248 A CB -0.870 17.983 19.000 -0.246 0.000 1.073 248 A HN 0.758 nan 8.150 nan 0.000 0.497 249 H N 0.800 119.816 119.070 -0.090 0.000 3.125 249 H HA 0.091 4.648 4.556 0.001 0.000 0.310 249 H C 0.062 175.350 175.328 -0.067 0.000 0.980 249 H CA 0.534 56.553 56.048 -0.048 0.000 1.422 249 H CB 0.493 30.255 29.762 0.000 0.000 1.432 249 H HN 0.361 nan 8.280 nan 0.000 0.577 250 T N 5.110 119.706 114.554 0.069 0.000 2.743 250 T HA 0.135 4.485 4.350 0.001 0.000 0.292 250 T C 0.290 175.030 174.700 0.068 0.000 0.972 250 T CA -0.930 61.196 62.100 0.042 0.000 0.967 250 T CB 0.301 69.174 68.868 0.007 0.000 0.926 250 T HN 0.568 nan 8.240 nan 0.000 0.459 251 N N 2.687 121.412 118.700 0.042 0.000 2.498 251 N HA 0.393 5.134 4.740 0.001 0.000 0.287 251 N C -1.210 174.295 175.510 -0.008 0.000 1.097 251 N CA -0.411 52.626 53.050 -0.022 0.000 0.973 251 N CB 1.967 40.346 38.487 -0.181 0.000 1.153 251 N HN 0.655 nan 8.380 nan 0.000 0.472 252 Y N 0.287 120.398 120.300 -0.316 0.000 2.504 252 Y HA 0.353 4.904 4.550 0.001 0.000 0.344 252 Y C -1.038 174.705 175.900 -0.262 0.000 1.023 252 Y CA -0.596 57.264 58.100 -0.401 0.000 1.020 252 Y CB 1.526 39.658 38.460 -0.546 0.000 1.282 252 Y HN 0.629 nan 8.280 nan 0.000 0.454 253 S N 2.679 117.948 115.700 -0.719 0.000 2.547 253 S HA 0.738 5.208 4.470 0.001 0.000 0.270 253 S C -1.150 173.023 174.600 -0.712 0.000 1.150 253 S CA -0.357 57.492 58.200 -0.584 0.000 0.850 253 S CB 1.596 64.697 63.200 -0.164 0.000 1.118 253 S HN 0.918 nan 8.310 nan 0.000 0.461 254 T N -0.619 113.622 114.554 -0.521 0.000 2.942 254 T HA 0.584 4.935 4.350 0.001 0.000 0.289 254 T C 0.884 175.392 174.700 -0.321 0.000 1.044 254 T CA -0.459 61.421 62.100 -0.367 0.000 1.023 254 T CB 1.487 70.234 68.868 -0.201 0.000 1.123 254 T HN 0.657 nan 8.240 nan 0.000 0.512 255 E N 1.474 121.505 120.200 -0.282 0.000 2.113 255 E HA -0.241 4.110 4.350 0.001 0.000 0.210 255 E C 2.165 178.661 176.600 -0.174 0.000 1.040 255 E CA 2.672 58.924 56.400 -0.246 0.000 0.847 255 E CB -0.795 28.815 29.700 -0.150 0.000 0.755 255 E HN 0.781 nan 8.360 nan 0.000 0.459 256 S N -0.837 114.794 115.700 -0.116 0.000 2.447 256 S HA -0.099 4.372 4.470 0.001 0.000 0.233 256 S C 2.060 176.620 174.600 -0.068 0.000 1.006 256 S CA 1.240 59.397 58.200 -0.073 0.000 0.957 256 S CB -0.232 62.944 63.200 -0.039 0.000 0.773 256 S HN 0.241 nan 8.310 nan 0.000 0.507 257 M N 1.390 120.934 119.600 -0.094 0.000 2.349 257 M HA 0.063 4.544 4.480 0.001 0.000 0.266 257 M C 2.152 178.416 176.300 -0.060 0.000 1.076 257 M CA 0.922 56.189 55.300 -0.056 0.000 1.126 257 M CB -0.097 32.466 32.600 -0.061 0.000 1.392 257 M HN 0.426 nan 8.290 nan 0.000 0.440 258 R N -0.467 119.960 120.500 -0.122 0.000 2.312 258 R HA 0.239 4.580 4.340 0.001 0.000 0.205 258 R C 0.768 177.017 176.300 -0.085 0.000 0.904 258 R CA -0.037 55.996 56.100 -0.111 0.000 1.052 258 R CB 0.148 30.329 30.300 -0.197 0.000 1.014 258 R HN 0.118 nan 8.270 nan 0.000 0.503 259 K N 1.546 121.899 120.400 -0.080 0.000 2.155 259 K HA 0.070 4.391 4.320 0.001 0.000 0.237 259 K C -0.304 176.282 176.600 -0.024 0.000 1.040 259 K CA -0.571 55.686 56.287 -0.051 0.000 0.912 259 K CB 0.679 33.148 32.500 -0.053 0.000 1.137 259 K HN -0.214 nan 8.250 nan 0.000 0.498 260 E N -0.096 120.096 120.200 -0.014 0.000 2.452 260 E HA 0.064 4.415 4.350 0.001 0.000 0.261 260 E C -0.066 176.540 176.600 0.010 0.000 0.987 260 E CA 1.548 57.948 56.400 0.000 0.000 0.926 260 E CB 0.321 30.021 29.700 0.001 0.000 0.934 260 E HN 0.670 nan 8.360 nan 0.000 0.452 261 G N 3.125 111.941 108.800 0.027 0.000 2.366 261 G HA2 -0.259 3.702 3.960 0.001 0.000 0.299 261 G HA3 -0.259 3.702 3.960 0.001 0.000 0.299 261 G C 0.838 175.766 174.900 0.045 0.000 1.020 261 G CA 0.519 45.646 45.100 0.045 0.000 1.026 261 G HN 0.732 nan 8.290 nan 0.000 0.512 262 G N -0.887 107.944 108.800 0.052 0.000 2.511 262 G HA2 -0.005 3.956 3.960 0.001 0.000 0.217 262 G HA3 -0.005 3.956 3.960 0.001 0.000 0.217 262 G C 1.279 176.247 174.900 0.113 0.000 1.133 262 G CA 1.151 46.281 45.100 0.050 0.000 0.792 262 G HN 0.566 nan 8.290 nan 0.000 0.539 263 Y N 1.700 121.987 120.300 -0.022 0.000 2.403 263 Y HA -0.029 4.522 4.550 0.002 0.000 0.291 263 Y C 2.383 178.262 175.900 -0.034 0.000 1.143 263 Y CA 0.811 58.897 58.100 -0.024 0.000 1.257 263 Y CB 0.150 38.605 38.460 -0.009 0.000 0.984 263 Y HN 0.187 nan 8.280 nan 0.000 0.550 264 E N -0.774 119.412 120.200 -0.024 0.000 2.112 264 E HA -0.077 4.274 4.350 0.001 0.000 0.190 264 E C 2.397 178.942 176.600 -0.093 0.000 0.979 264 E CA 1.238 57.572 56.400 -0.110 0.000 0.814 264 E CB -0.409 29.257 29.700 -0.057 0.000 0.762 264 E HN 0.385 nan 8.360 nan 0.000 0.460 265 V N 1.310 121.203 119.914 -0.036 0.000 2.548 265 V HA -0.170 3.951 4.120 0.001 0.000 0.249 265 V C 2.404 178.480 176.094 -0.031 0.000 1.055 265 V CA 1.004 63.292 62.300 -0.021 0.000 1.065 265 V CB -0.519 31.307 31.823 0.005 0.000 0.681 265 V HN 0.137 nan 8.190 nan 0.000 0.462 266 I N 0.093 120.648 120.570 -0.025 0.000 2.113 266 I HA -0.258 3.913 4.170 0.001 0.000 0.238 266 I C 2.691 178.614 176.117 -0.325 0.000 1.070 266 I CA 1.827 63.078 61.300 -0.080 0.000 1.332 266 I CB -0.418 37.636 38.000 0.089 0.000 1.044 266 I HN 0.234 nan 8.210 nan 0.000 0.402 267 K N 0.809 120.989 120.400 -0.367 0.000 2.063 267 K HA -0.205 4.116 4.320 0.001 0.000 0.208 267 K C 2.225 178.642 176.600 -0.305 0.000 1.048 267 K CA 1.627 57.640 56.287 -0.457 0.000 0.928 267 K CB -0.331 31.949 32.500 -0.367 0.000 0.713 267 K HN 0.350 nan 8.250 nan 0.000 0.442 268 A N 1.492 124.198 122.820 -0.189 0.000 1.908 268 A HA -0.170 4.151 4.320 0.001 0.000 0.218 268 A C 2.362 179.892 177.584 -0.090 0.000 1.181 268 A CA 2.007 53.980 52.037 -0.107 0.000 0.627 268 A CB -0.672 18.291 19.000 -0.061 0.000 0.818 268 A HN 0.366 nan 8.150 nan 0.000 0.445 269 A N -0.052 122.704 122.820 -0.107 0.000 1.855 269 A HA -0.034 4.287 4.320 0.001 0.000 0.215 269 A C 2.108 179.600 177.584 -0.153 0.000 1.191 269 A CA 1.391 53.403 52.037 -0.042 0.000 0.613 269 A CB -0.656 18.385 19.000 0.068 0.000 0.829 269 A HN 0.473 nan 8.150 nan 0.000 0.442 270 I N -0.478 119.842 120.570 -0.418 0.000 2.194 270 I HA -0.302 3.869 4.170 0.001 0.000 0.246 270 I C 2.573 178.563 176.117 -0.211 0.000 1.093 270 I CA 1.870 62.918 61.300 -0.420 0.000 1.355 270 I CB -0.343 37.169 38.000 -0.814 0.000 1.046 270 I HN 0.328 nan 8.210 nan 0.000 0.413 271 E N 1.444 121.535 120.200 -0.183 0.000 2.058 271 E HA -0.222 4.128 4.350 0.001 0.000 0.194 271 E C 2.068 178.625 176.600 -0.072 0.000 0.997 271 E CA 1.582 57.928 56.400 -0.091 0.000 0.801 271 E CB -0.069 29.601 29.700 -0.050 0.000 0.746 271 E HN 0.342 nan 8.360 nan 0.000 0.450 272 K N -0.210 120.188 120.400 -0.004 0.000 2.097 272 K HA -0.098 4.223 4.320 0.001 0.000 0.206 272 K C 2.302 178.878 176.600 -0.040 0.000 1.049 272 K CA 1.159 57.526 56.287 0.133 0.000 0.933 272 K CB -0.238 32.415 32.500 0.256 0.000 0.717 272 K HN 0.187 nan 8.250 nan 0.000 0.442 273 L N 1.244 122.398 121.223 -0.115 0.000 2.083 273 L HA -0.187 4.154 4.340 0.001 0.000 0.209 273 L C 2.622 179.211 176.870 -0.468 0.000 1.083 273 L CA 1.200 55.922 54.840 -0.198 0.000 0.752 273 L CB -0.322 41.780 42.059 0.072 0.000 0.899 273 L HN 0.189 nan 8.230 nan 0.000 0.433 274 K N 0.605 120.543 120.400 -0.769 0.000 2.103 274 K HA -0.181 4.140 4.320 0.001 0.000 0.207 274 K C 2.052 178.344 176.600 -0.513 0.000 1.048 274 K CA 1.242 56.810 56.287 -1.199 0.000 0.930 274 K CB -0.037 31.925 32.500 -0.897 0.000 0.716 274 K HN 0.271 nan 8.250 nan 0.000 0.444 275 L N 0.084 121.134 121.223 -0.287 0.000 2.156 275 L HA -0.084 4.257 4.340 0.001 0.000 0.208 275 L C 1.847 178.595 176.870 -0.204 0.000 1.095 275 L CA 0.960 55.721 54.840 -0.132 0.000 0.770 275 L CB -0.148 41.964 42.059 0.088 0.000 0.914 275 L HN 0.090 nan 8.230 nan 0.000 0.439 276 R N -1.541 118.740 120.500 -0.365 0.000 2.507 276 R HA 0.055 4.396 4.340 0.001 0.000 0.298 276 R C 1.615 177.684 176.300 -0.385 0.000 0.999 276 R CA -0.155 55.661 56.100 -0.473 0.000 1.082 276 R CB -0.093 29.721 30.300 -0.810 0.000 1.246 276 R HN 0.332 nan 8.270 nan 0.000 0.553 277 H N 2.089 120.967 119.070 -0.320 0.000 2.319 277 H HA -0.188 4.369 4.556 0.001 0.000 0.297 277 H C 1.575 176.841 175.328 -0.103 0.000 1.097 277 H CA 1.954 57.918 56.048 -0.140 0.000 1.285 277 H CB 0.482 30.243 29.762 -0.001 0.000 1.368 277 H HN -0.053 nan 8.280 nan 0.000 0.495 278 K N 0.651 121.079 120.400 0.047 0.000 2.034 278 K HA -0.169 4.152 4.320 0.001 0.000 0.214 278 K C 2.240 178.786 176.600 -0.089 0.000 1.051 278 K CA 2.278 58.573 56.287 0.013 0.000 0.931 278 K CB -0.142 32.371 32.500 0.022 0.000 0.715 278 K HN 0.607 nan 8.250 nan 0.000 0.446 279 E N -1.482 118.646 120.200 -0.120 0.000 2.442 279 E HA -0.124 4.226 4.350 0.001 0.000 0.195 279 E C 1.693 178.249 176.600 -0.074 0.000 1.030 279 E CA 0.833 57.176 56.400 -0.095 0.000 0.869 279 E CB -0.285 29.354 29.700 -0.101 0.000 0.857 279 E HN 0.575 nan 8.360 nan 0.000 0.505 280 H N 0.809 119.661 119.070 -0.364 0.000 2.343 280 H HA 0.049 4.606 4.556 0.001 0.000 0.303 280 H C 2.182 177.036 175.328 -0.790 0.000 1.068 280 H CA 0.674 56.345 56.048 -0.628 0.000 1.359 280 H CB 0.327 29.636 29.762 -0.756 0.000 1.402 280 H HN 0.042 nan 8.280 nan 0.000 0.515 281 I N 1.264 121.531 120.570 -0.505 0.000 2.236 281 I HA -0.293 3.878 4.170 0.001 0.000 0.249 281 I C 2.695 178.748 176.117 -0.106 0.000 1.102 281 I CA 1.207 62.326 61.300 -0.301 0.000 1.365 281 I CB -1.140 36.700 38.000 -0.267 0.000 1.051 281 I HN 0.255 nan 8.210 nan 0.000 0.420 282 A N 0.202 122.966 122.820 -0.094 0.000 2.019 282 A HA 0.006 4.326 4.320 0.001 0.000 0.219 282 A C 2.262 179.854 177.584 0.013 0.000 1.164 282 A CA 1.809 53.832 52.037 -0.024 0.000 0.644 282 A CB -0.400 18.585 19.000 -0.024 0.000 0.805 282 A HN 0.465 nan 8.150 nan 0.000 0.449 283 A N -2.854 119.977 122.820 0.018 0.000 2.431 283 A HA 0.360 4.681 4.320 0.001 0.000 0.239 283 A C 1.159 178.877 177.584 0.222 0.000 1.230 283 A CA -0.272 51.820 52.037 0.090 0.000 0.928 283 A CB -0.255 18.782 19.000 0.063 0.000 1.006 283 A HN 0.543 nan 8.150 nan 0.000 0.520 284 Y N 1.010 121.287 120.300 -0.039 0.000 2.488 284 Y HA 0.303 4.854 4.550 0.002 0.000 0.319 284 Y C 1.288 177.178 175.900 -0.017 0.000 1.212 284 Y CA 0.180 58.257 58.100 -0.038 0.000 1.273 284 Y CB -0.070 38.372 38.460 -0.030 0.000 1.074 284 Y HN 0.483 nan 8.280 nan 0.000 0.503 285 G N 1.790 110.663 108.800 0.122 0.000 2.784 285 G HA2 -0.172 3.789 3.960 0.001 0.000 0.686 285 G HA3 -0.172 3.789 3.960 0.001 0.000 0.686 285 G C -0.866 174.077 174.900 0.072 0.000 1.156 285 G CA -0.885 44.256 45.100 0.068 0.000 0.757 285 G HN 0.339 nan 8.290 nan 0.000 0.642 286 E N 0.889 121.126 120.200 0.062 0.000 2.313 286 E HA 0.607 4.958 4.350 0.001 0.000 0.272 286 E C 1.144 177.778 176.600 0.057 0.000 1.038 286 E CA -0.262 56.173 56.400 0.058 0.000 0.863 286 E CB 1.614 31.346 29.700 0.053 0.000 1.060 286 E HN 2.408 nan 8.360 nan 0.000 0.402 287 G N 2.901 111.734 108.800 0.056 0.000 2.194 287 G HA2 -0.367 3.594 3.960 0.001 0.000 0.236 287 G HA3 -0.367 3.594 3.960 0.001 0.000 0.236 287 G C 0.763 175.700 174.900 0.062 0.000 0.987 287 G CA 0.329 45.462 45.100 0.055 0.000 0.635 287 G HN 0.728 nan 8.290 nan 0.000 0.520 288 N N 0.494 119.236 118.700 0.069 0.000 2.348 288 N HA -0.078 4.663 4.740 0.001 0.000 0.185 288 N C 1.940 177.499 175.510 0.082 0.000 1.019 288 N CA 1.506 54.604 53.050 0.080 0.000 0.880 288 N CB -0.059 38.485 38.487 0.096 0.000 0.965 288 N HN 0.665 nan 8.380 nan 0.000 0.437 289 E N 0.350 120.595 120.200 0.074 0.000 2.209 289 E HA -0.164 4.187 4.350 0.001 0.000 0.196 289 E C 1.524 178.170 176.600 0.075 0.000 0.993 289 E CA 0.903 57.347 56.400 0.074 0.000 0.819 289 E CB -0.020 29.718 29.700 0.064 0.000 0.745 289 E HN 0.371 nan 8.360 nan 0.000 0.477 290 R N 0.138 120.682 120.500 0.073 0.000 2.200 290 R HA 0.127 4.468 4.340 0.001 0.000 0.208 290 R C 2.241 178.592 176.300 0.085 0.000 1.033 290 R CA 0.738 56.884 56.100 0.075 0.000 1.000 290 R CB -0.006 30.334 30.300 0.067 0.000 0.906 290 R HN 0.098 nan 8.270 nan 0.000 0.462 291 R N 0.989 121.541 120.500 0.087 0.000 2.062 291 R HA 0.108 4.449 4.340 0.001 0.000 0.218 291 R C 0.370 176.738 176.300 0.113 0.000 1.161 291 R CA 0.311 56.468 56.100 0.096 0.000 0.994 291 R CB 0.056 30.408 30.300 0.087 0.000 0.888 291 R HN 0.016 nan 8.270 nan 0.000 0.442 292 L N 3.095 124.383 121.223 0.110 0.000 2.536 292 L HA 0.100 4.441 4.340 0.001 0.000 0.282 292 L C 0.452 177.381 176.870 0.099 0.000 1.174 292 L CA 0.013 54.920 54.840 0.112 0.000 0.989 292 L CB 0.915 43.048 42.059 0.124 0.000 1.311 292 L HN 0.491 nan 8.230 nan 0.000 0.455 293 T N -3.321 111.290 114.554 0.094 0.000 3.043 293 T HA 0.287 4.638 4.350 0.001 0.000 0.272 293 T C 1.325 176.050 174.700 0.043 0.000 0.990 293 T CA 0.323 62.467 62.100 0.074 0.000 0.897 293 T CB 1.032 69.953 68.868 0.088 0.000 1.111 293 T HN 0.660 nan 8.240 nan 0.000 0.529 294 G N 1.793 110.617 108.800 0.040 0.000 2.299 294 G HA2 -0.256 3.705 3.960 0.001 0.000 0.237 294 G HA3 -0.256 3.705 3.960 0.001 0.000 0.237 294 G C 0.276 175.161 174.900 -0.025 0.000 1.027 294 G CA -0.032 45.073 45.100 0.008 0.000 0.619 294 G HN 0.703 nan 8.290 nan 0.000 0.513 295 R N -0.390 120.079 120.500 -0.051 0.000 2.553 295 R HA 0.584 4.925 4.340 0.001 0.000 0.263 295 R C 0.854 177.100 176.300 -0.091 0.000 1.066 295 R CA -0.297 55.696 56.100 -0.179 0.000 1.135 295 R CB 0.203 30.285 30.300 -0.363 0.000 1.148 295 R HN 0.425 nan 8.270 nan 0.000 0.558 296 H N 1.021 120.091 119.070 -0.000 0.000 2.886 296 H HA -0.144 4.413 4.556 0.001 0.000 0.294 296 H C -0.706 174.637 175.328 0.025 0.000 1.246 296 H CA 0.959 57.014 56.048 0.012 0.000 1.142 296 H CB -1.666 28.116 29.762 0.032 0.000 1.358 296 H HN 0.872 nan 8.280 nan 0.000 0.406 297 E N -1.194 119.053 120.200 0.079 0.000 2.416 297 E HA -0.186 4.165 4.350 0.001 0.000 0.249 297 E C 0.121 176.767 176.600 0.077 0.000 1.124 297 E CA 1.050 57.485 56.400 0.058 0.000 0.732 297 E CB -1.132 28.604 29.700 0.060 0.000 1.286 297 E HN 0.769 nan 8.360 nan 0.000 0.394 298 T N -3.325 111.273 114.554 0.073 0.000 2.901 298 T HA 0.795 5.146 4.350 0.001 0.000 0.293 298 T C -0.229 174.499 174.700 0.046 0.000 1.084 298 T CA -0.510 61.636 62.100 0.076 0.000 1.008 298 T CB 2.291 71.226 68.868 0.111 0.000 1.170 298 T HN 0.356 nan 8.240 nan 0.000 0.509 299 A N 1.013 123.862 122.820 0.048 0.000 2.312 299 A HA 0.637 4.958 4.320 0.001 0.000 0.326 299 A C -0.062 177.560 177.584 0.064 0.000 1.172 299 A CA -0.669 51.387 52.037 0.032 0.000 0.821 299 A CB 0.425 19.427 19.000 0.004 0.000 1.166 299 A HN 0.998 nan 8.150 nan 0.000 0.493 300 D N 1.251 121.680 120.400 0.049 0.000 2.571 300 D HA 0.030 4.671 4.640 0.001 0.000 0.231 300 D C 1.244 177.611 176.300 0.111 0.000 1.133 300 D CA 0.395 54.435 54.000 0.065 0.000 0.862 300 D CB 0.227 41.050 40.800 0.040 0.000 1.179 300 D HN 0.378 nan 8.370 nan 0.000 0.474 301 I N 2.122 122.771 120.570 0.132 0.000 2.264 301 I HA -0.261 3.910 4.170 0.001 0.000 0.248 301 I C 1.740 178.014 176.117 0.263 0.000 1.111 301 I CA 0.911 62.327 61.300 0.193 0.000 1.382 301 I CB -0.475 37.610 38.000 0.142 0.000 1.060 301 I HN 0.374 nan 8.210 nan 0.000 0.418 302 N N 0.552 119.342 118.700 0.149 0.000 2.376 302 N HA -0.016 4.725 4.740 0.001 0.000 0.177 302 N C 0.981 176.502 175.510 0.019 0.000 1.024 302 N CA 1.238 54.353 53.050 0.108 0.000 0.893 302 N CB -0.156 38.372 38.487 0.068 0.000 0.980 302 N HN 0.540 nan 8.380 nan 0.000 0.439 303 T N -1.799 112.751 114.554 -0.006 0.000 2.928 303 T HA 0.471 4.822 4.350 0.001 0.000 0.284 303 T C -0.472 174.130 174.700 -0.162 0.000 1.008 303 T CA -0.799 61.261 62.100 -0.067 0.000 1.057 303 T CB 1.613 70.468 68.868 -0.022 0.000 1.018 303 T HN 0.010 nan 8.240 nan 0.000 0.493 304 F N 2.225 121.980 119.950 -0.326 0.000 2.469 304 F HA 0.626 5.154 4.527 0.002 0.000 0.332 304 F C -0.063 175.720 175.800 -0.028 0.000 1.103 304 F CA -0.187 57.678 58.000 -0.225 0.000 0.979 304 F CB 1.547 40.389 39.000 -0.263 0.000 1.137 304 F HN 1.014 nan 8.300 nan 0.000 0.463 305 S N 5.559 120.965 115.700 -0.491 0.000 2.607 305 S HA 0.721 5.192 4.470 0.001 0.000 0.273 305 S C -1.640 172.819 174.600 -0.236 0.000 1.148 305 S CA -0.823 57.239 58.200 -0.230 0.000 0.833 305 S CB 2.131 65.251 63.200 -0.133 0.000 1.130 305 S HN 1.006 nan 8.310 nan 0.000 0.470 306 W N 0.163 121.365 121.300 -0.163 0.000 3.296 306 W HA 0.738 5.399 4.660 0.001 0.000 0.314 306 W C -0.861 175.645 176.519 -0.023 0.000 1.238 306 W CA -0.852 56.435 57.345 -0.096 0.000 1.193 306 W CB 0.971 30.415 29.460 -0.027 0.000 1.383 306 W HN 1.157 nan 8.180 nan 0.000 0.545 307 G N 0.354 109.252 108.800 0.164 0.000 2.866 307 G HA2 0.526 4.487 3.960 0.001 0.000 0.289 307 G HA3 0.526 4.487 3.960 0.001 0.000 0.289 307 G C -1.006 174.009 174.900 0.192 0.000 1.396 307 G CA -0.400 44.700 45.100 -0.001 0.000 0.848 307 G HN 0.387 nan 8.290 nan 0.000 0.515 308 V N 0.393 120.371 119.914 0.108 0.000 2.423 308 V HA 0.277 4.398 4.120 0.001 0.000 0.233 308 V C 2.531 178.681 176.094 0.092 0.000 1.067 308 V CA 1.795 64.182 62.300 0.145 0.000 1.073 308 V CB -0.120 31.775 31.823 0.119 0.000 0.715 308 V HN 0.871 nan 8.190 nan 0.000 0.485 309 A N 0.573 123.422 122.820 0.049 0.000 2.532 309 A HA 0.253 4.574 4.320 0.001 0.000 0.273 309 A C 0.523 178.122 177.584 0.025 0.000 1.342 309 A CA -0.036 52.022 52.037 0.036 0.000 0.929 309 A CB -0.839 18.172 19.000 0.020 0.000 1.051 309 A HN 0.465 nan 8.150 nan 0.000 0.521 310 N N 0.509 119.227 118.700 0.030 0.000 2.420 310 N HA 0.219 4.960 4.740 0.001 0.000 0.249 310 N C 0.756 176.269 175.510 0.006 0.000 1.033 310 N CA -0.181 52.873 53.050 0.007 0.000 0.944 310 N CB 0.482 38.963 38.487 -0.009 0.000 1.113 310 N HN 0.296 nan 8.380 nan 0.000 0.502 311 R N 1.802 122.298 120.500 -0.007 0.000 2.275 311 R HA 0.113 4.454 4.340 0.001 0.000 0.199 311 R C 1.455 177.745 176.300 -0.017 0.000 0.989 311 R CA 0.543 56.635 56.100 -0.014 0.000 1.016 311 R CB 0.281 30.574 30.300 -0.012 0.000 0.918 311 R HN 0.582 nan 8.270 nan 0.000 0.473 312 G N 0.252 109.040 108.800 -0.021 0.000 2.848 312 G HA2 0.073 4.034 3.960 0.001 0.000 0.208 312 G HA3 0.073 4.034 3.960 0.001 0.000 0.208 312 G C 0.352 175.235 174.900 -0.028 0.000 1.152 312 G CA 0.275 45.360 45.100 -0.024 0.000 0.789 312 G HN 0.294 nan 8.290 nan 0.000 0.531 313 A N -0.484 122.318 122.820 -0.030 0.000 2.248 313 A HA 0.691 5.012 4.320 0.001 0.000 0.316 313 A C 1.465 179.016 177.584 -0.055 0.000 1.101 313 A CA 0.113 52.122 52.037 -0.046 0.000 0.875 313 A CB 0.991 19.979 19.000 -0.019 0.000 1.207 313 A HN 0.071 nan 8.150 nan 0.000 0.504 314 S N -1.387 114.233 115.700 -0.134 0.000 2.425 314 S HA 0.152 4.623 4.470 0.001 0.000 0.225 314 S C 0.444 175.004 174.600 -0.066 0.000 1.024 314 S CA 0.695 58.806 58.200 -0.147 0.000 0.951 314 S CB -0.006 62.955 63.200 -0.399 0.000 0.796 314 S HN 0.490 nan 8.310 nan 0.000 0.498 315 V N 1.130 121.017 119.914 -0.044 0.000 2.876 315 V HA 0.570 4.690 4.120 0.001 0.000 0.312 315 V C -0.399 175.815 176.094 0.201 0.000 1.085 315 V CA -1.006 61.383 62.300 0.147 0.000 0.945 315 V CB 2.138 34.085 31.823 0.207 0.000 1.017 315 V HN 0.221 nan 8.190 nan 0.000 0.428 316 R N 2.170 122.809 120.500 0.232 0.000 2.686 316 R HA 0.821 5.162 4.340 0.001 0.000 0.283 316 R C -2.294 174.163 176.300 0.261 0.000 0.978 316 R CA -0.445 55.785 56.100 0.217 0.000 0.897 316 R CB 2.322 32.695 30.300 0.121 0.000 1.192 316 R HN 0.487 nan 8.270 nan 0.000 0.457 317 V N 3.479 123.542 119.914 0.248 0.000 2.376 317 V HA 0.425 4.546 4.120 0.001 0.000 0.287 317 V C 0.716 176.856 176.094 0.076 0.000 1.015 317 V CA -0.656 61.757 62.300 0.188 0.000 0.834 317 V CB 1.382 33.352 31.823 0.246 0.000 1.001 317 V HN 0.982 nan 8.190 nan 0.000 0.428 318 G N 3.697 112.486 108.800 -0.018 0.000 2.464 318 G HA2 0.057 4.018 3.960 0.001 0.000 0.231 318 G HA3 0.057 4.018 3.960 0.001 0.000 0.231 318 G C 0.977 175.835 174.900 -0.071 0.000 1.267 318 G CA -0.227 44.844 45.100 -0.049 0.000 0.863 318 G HN 0.624 nan 8.290 nan 0.000 0.559 319 R N 0.598 121.077 120.500 -0.034 0.000 2.096 319 R HA -0.128 4.213 4.340 0.001 0.000 0.240 319 R C 2.287 178.539 176.300 -0.080 0.000 1.139 319 R CA 1.685 57.761 56.100 -0.041 0.000 0.952 319 R CB -0.629 29.662 30.300 -0.015 0.000 0.854 319 R HN 0.873 nan 8.270 nan 0.000 0.436 320 E N -0.206 119.947 120.200 -0.079 0.000 2.058 320 E HA -0.167 4.184 4.350 0.001 0.000 0.194 320 E C 1.647 178.159 176.600 -0.148 0.000 0.997 320 E CA 1.933 58.281 56.400 -0.087 0.000 0.801 320 E CB 0.003 29.670 29.700 -0.055 0.000 0.746 320 E HN 0.411 nan 8.360 nan 0.000 0.450 321 T N -1.298 113.121 114.554 -0.225 0.000 3.085 321 T HA -0.068 4.283 4.350 0.001 0.000 0.263 321 T C 1.639 176.098 174.700 -0.401 0.000 1.127 321 T CA 1.060 62.989 62.100 -0.284 0.000 1.103 321 T CB 0.124 68.773 68.868 -0.366 0.000 0.921 321 T HN 0.194 nan 8.240 nan 0.000 0.510 322 E N 0.617 120.567 120.200 -0.418 0.000 2.033 322 E HA -0.162 4.189 4.350 0.001 0.000 0.189 322 E C 2.284 178.666 176.600 -0.362 0.000 0.979 322 E CA 0.716 56.740 56.400 -0.626 0.000 0.802 322 E CB -0.296 29.211 29.700 -0.321 0.000 0.763 322 E HN 0.659 nan 8.360 nan 0.000 0.449 323 Q N 0.182 119.869 119.800 -0.189 0.000 2.291 323 Q HA -0.110 4.231 4.340 0.001 0.000 0.206 323 Q C 1.037 176.985 176.000 -0.087 0.000 0.976 323 Q CA 1.159 56.903 55.803 -0.099 0.000 0.875 323 Q CB -0.028 28.672 28.738 -0.064 0.000 0.927 323 Q HN 0.353 nan 8.270 nan 0.000 0.450 324 N N -1.453 117.175 118.700 -0.120 0.000 2.280 324 N HA 0.075 4.816 4.740 0.001 0.000 0.192 324 N C 0.651 176.119 175.510 -0.070 0.000 1.109 324 N CA 0.285 53.288 53.050 -0.079 0.000 0.855 324 N CB 0.657 39.102 38.487 -0.070 0.000 0.974 324 N HN 0.335 nan 8.380 nan 0.000 0.482 325 G N 2.134 110.868 108.800 -0.109 0.000 2.186 325 G HA2 -0.342 3.619 3.960 0.001 0.000 0.266 325 G HA3 -0.342 3.619 3.960 0.001 0.000 0.266 325 G C -0.102 174.806 174.900 0.012 0.000 0.982 325 G CA 1.175 46.264 45.100 -0.018 0.000 0.670 325 G HN 0.520 nan 8.290 nan 0.000 0.533 326 K N -1.943 118.423 120.400 -0.057 0.000 2.543 326 K HA 0.757 5.078 4.320 0.001 0.000 0.255 326 K C 0.186 176.745 176.600 -0.069 0.000 0.934 326 K CA -0.571 55.698 56.287 -0.030 0.000 0.810 326 K CB 1.943 34.432 32.500 -0.018 0.000 1.315 326 K HN 1.210 nan 8.250 nan 0.000 0.433 327 G N 1.337 110.111 108.800 -0.045 0.000 2.593 327 G HA2 0.284 4.245 3.960 0.001 0.000 0.103 327 G HA3 0.284 4.245 3.960 0.001 0.000 0.103 327 G C -1.982 172.942 174.900 0.040 0.000 1.103 327 G CA -0.097 44.964 45.100 -0.065 0.000 1.109 327 G HN 0.771 nan 8.290 nan 0.000 0.516 328 Y N -0.501 119.832 120.300 0.055 0.000 2.644 328 Y HA 0.855 5.405 4.550 0.001 0.000 0.338 328 Y C -0.729 175.271 175.900 0.167 0.000 1.119 328 Y CA -2.316 55.813 58.100 0.049 0.000 1.060 328 Y CB 1.109 39.569 38.460 -0.001 0.000 1.294 328 Y HN 0.937 nan 8.280 nan 0.000 0.472 329 F N -0.838 119.302 119.950 0.317 0.000 2.618 329 F HA 0.754 5.282 4.527 0.002 0.000 0.332 329 F C -0.761 175.250 175.800 0.351 0.000 1.061 329 F CA -1.295 56.865 58.000 0.266 0.000 0.974 329 F CB 2.128 41.223 39.000 0.158 0.000 1.310 329 F HN 0.681 nan 8.300 nan 0.000 0.491 330 E N 1.673 122.107 120.200 0.391 0.000 2.145 330 E HA 0.130 4.481 4.350 0.001 0.000 0.262 330 E C -1.742 175.017 176.600 0.265 0.000 0.883 330 E CA -0.691 55.853 56.400 0.241 0.000 0.748 330 E CB 1.002 30.828 29.700 0.210 0.000 1.140 330 E HN 0.716 nan 8.360 nan 0.000 0.417 331 D N 4.281 124.820 120.400 0.233 0.000 2.365 331 D HA 0.083 4.724 4.640 0.001 0.000 0.237 331 D C 0.450 176.841 176.300 0.152 0.000 1.190 331 D CA -0.118 54.046 54.000 0.273 0.000 0.867 331 D CB 0.605 41.603 40.800 0.329 0.000 1.050 331 D HN 0.466 nan 8.370 nan 0.000 0.491 332 R N 2.951 123.498 120.500 0.079 0.000 2.310 332 R HA 0.153 4.494 4.340 0.001 0.000 0.202 332 R C 1.555 177.938 176.300 0.138 0.000 0.933 332 R CA 0.025 56.095 56.100 -0.050 0.000 1.054 332 R CB 0.528 30.675 30.300 -0.255 0.000 0.985 332 R HN 0.304 nan 8.270 nan 0.000 0.489 333 R N 0.861 121.485 120.500 0.206 0.000 2.093 333 R HA 0.031 4.372 4.340 0.001 0.000 0.224 333 R C -1.602 174.836 176.300 0.230 0.000 1.101 333 R CA 0.237 56.506 56.100 0.281 0.000 0.979 333 R CB -1.120 29.440 30.300 0.433 0.000 0.877 333 R HN 0.129 nan 8.270 nan 0.000 0.441 334 P HA 0.020 nan 4.420 nan 0.000 0.267 334 P C -0.832 176.429 177.300 -0.065 0.000 1.205 334 P CA 0.270 63.216 63.100 -0.256 0.000 0.765 334 P CB 1.052 32.414 31.700 -0.564 0.000 0.828 335 A N 2.896 125.699 122.820 -0.028 0.000 2.313 335 A HA 0.276 4.597 4.320 0.001 0.000 0.261 335 A C 1.598 179.145 177.584 -0.062 0.000 1.090 335 A CA 0.212 52.245 52.037 -0.007 0.000 0.807 335 A CB -0.249 18.770 19.000 0.032 0.000 1.055 335 A HN 0.579 nan 8.150 nan 0.000 0.492 336 S N 0.747 116.427 115.700 -0.033 0.000 2.419 336 S HA -0.196 4.275 4.470 0.001 0.000 0.235 336 S C 0.958 175.520 174.600 -0.063 0.000 1.019 336 S CA 1.402 59.582 58.200 -0.033 0.000 0.982 336 S CB -0.546 62.695 63.200 0.069 0.000 0.789 336 S HN 0.904 nan 8.310 nan 0.000 0.490 337 N N 1.263 119.944 118.700 -0.032 0.000 2.276 337 N HA 0.117 4.858 4.740 0.001 0.000 0.212 337 N C 0.390 175.836 175.510 -0.107 0.000 1.127 337 N CA -0.285 52.731 53.050 -0.057 0.000 0.834 337 N CB -0.411 38.109 38.487 0.055 0.000 1.014 337 N HN 0.467 nan 8.380 nan 0.000 0.491 338 M N 0.999 120.502 119.600 -0.162 0.000 2.250 338 M HA 0.026 4.507 4.480 0.001 0.000 0.337 338 M C -0.704 175.450 176.300 -0.243 0.000 1.161 338 M CA 0.468 55.659 55.300 -0.182 0.000 1.088 338 M CB 0.460 32.907 32.600 -0.256 0.000 1.639 338 M HN -0.001 nan 8.290 nan 0.000 0.447 339 D N 7.248 127.585 120.400 -0.105 0.000 2.316 339 D HA 0.259 4.900 4.640 0.001 0.000 0.245 339 D C -1.800 174.416 176.300 -0.140 0.000 1.171 339 D CA -1.776 52.210 54.000 -0.024 0.000 0.856 339 D CB 1.268 42.200 40.800 0.220 0.000 1.090 339 D HN 0.408 nan 8.370 nan 0.000 0.476 340 P HA -0.170 nan 4.420 nan 0.000 0.220 340 P C 1.052 178.262 177.300 -0.150 0.000 1.148 340 P CA 0.847 63.733 63.100 -0.358 0.000 0.803 340 P CB 0.181 31.549 31.700 -0.555 0.000 0.782 341 Y N 0.337 120.702 120.300 0.108 0.000 2.097 341 Y HA -0.165 4.386 4.550 0.002 0.000 0.282 341 Y C 2.726 178.671 175.900 0.076 0.000 1.152 341 Y CA 0.645 58.830 58.100 0.140 0.000 1.136 341 Y CB -1.837 36.748 38.460 0.209 0.000 0.975 341 Y HN -0.238 nan 8.280 nan 0.000 0.498 342 V N -0.944 119.104 119.914 0.224 0.000 2.237 342 V HA -0.267 3.854 4.120 0.001 0.000 0.245 342 V C 2.360 178.470 176.094 0.028 0.000 1.046 342 V CA 1.809 64.175 62.300 0.111 0.000 1.007 342 V CB -1.007 30.878 31.823 0.103 0.000 0.638 342 V HN 0.231 nan 8.190 nan 0.000 0.445 343 V N -0.746 119.145 119.914 -0.037 0.000 2.343 343 V HA -0.287 3.834 4.120 0.001 0.000 0.247 343 V C 2.632 178.654 176.094 -0.120 0.000 1.051 343 V CA 2.658 64.887 62.300 -0.118 0.000 1.036 343 V CB -0.747 30.890 31.823 -0.310 0.000 0.654 343 V HN 0.641 nan 8.190 nan 0.000 0.451 344 T N -0.167 114.292 114.554 -0.158 0.000 2.746 344 T HA -0.161 4.190 4.350 0.001 0.000 0.267 344 T C 2.117 176.819 174.700 0.003 0.000 1.039 344 T CA 2.088 64.001 62.100 -0.312 0.000 1.142 344 T CB -0.194 68.363 68.868 -0.519 0.000 0.866 344 T HN 0.752 nan 8.240 nan 0.000 0.444 345 S N 0.343 116.072 115.700 0.049 0.000 2.406 345 S HA 0.068 4.539 4.470 0.001 0.000 0.224 345 S C 2.172 176.705 174.600 -0.111 0.000 1.030 345 S CA 0.724 58.821 58.200 -0.172 0.000 0.958 345 S CB -0.546 62.489 63.200 -0.276 0.000 0.811 345 S HN 0.492 nan 8.310 nan 0.000 0.489 346 M N 0.725 120.291 119.600 -0.057 0.000 2.358 346 M HA 0.115 4.596 4.480 0.001 0.000 0.264 346 M C 1.631 177.943 176.300 0.019 0.000 1.064 346 M CA 1.184 56.459 55.300 -0.042 0.000 1.093 346 M CB -0.296 32.241 32.600 -0.104 0.000 1.401 346 M HN 0.373 nan 8.290 nan 0.000 0.440 347 I N -0.428 120.145 120.570 0.005 0.000 2.333 347 I HA -0.158 4.013 4.170 0.001 0.000 0.246 347 I C 2.458 178.570 176.117 -0.008 0.000 1.106 347 I CA 0.946 62.262 61.300 0.027 0.000 1.411 347 I CB -0.395 37.535 38.000 -0.115 0.000 1.082 347 I HN 0.282 nan 8.210 nan 0.000 0.420 348 A N -0.138 122.710 122.820 0.047 0.000 2.015 348 A HA -0.205 4.116 4.320 0.001 0.000 0.219 348 A C 2.296 179.957 177.584 0.129 0.000 1.163 348 A CA 1.445 53.586 52.037 0.173 0.000 0.646 348 A CB -0.415 18.730 19.000 0.242 0.000 0.806 348 A HN 0.410 nan 8.150 nan 0.000 0.448 349 E N -0.822 119.418 120.200 0.066 0.000 2.033 349 E HA -0.094 4.257 4.350 0.001 0.000 0.189 349 E C 1.607 178.292 176.600 0.142 0.000 0.979 349 E CA 1.375 57.820 56.400 0.074 0.000 0.802 349 E CB -0.037 29.676 29.700 0.022 0.000 0.763 349 E HN 0.483 nan 8.360 nan 0.000 0.449 350 T N 0.010 114.641 114.554 0.129 0.000 3.098 350 T HA -0.040 4.311 4.350 0.001 0.000 0.266 350 T C 1.462 176.298 174.700 0.228 0.000 1.145 350 T CA 1.126 63.279 62.100 0.087 0.000 1.092 350 T CB -0.006 68.815 68.868 -0.080 0.000 0.908 350 T HN 0.088 nan 8.240 nan 0.000 0.526 351 T N 0.357 115.057 114.554 0.243 0.000 3.034 351 T HA 0.363 4.714 4.350 0.001 0.000 0.248 351 T C 1.602 176.457 174.700 0.258 0.000 1.040 351 T CA 0.107 62.380 62.100 0.288 0.000 1.107 351 T CB 0.238 69.343 68.868 0.395 0.000 0.932 351 T HN 0.259 nan 8.240 nan 0.000 0.474 352 I N -0.131 120.579 120.570 0.233 0.000 3.341 352 I HA 0.068 4.239 4.170 0.001 0.000 0.243 352 I C 2.212 178.422 176.117 0.154 0.000 1.094 352 I CA 0.306 61.713 61.300 0.179 0.000 1.507 352 I CB -0.163 37.940 38.000 0.172 0.000 1.441 352 I HN -0.060 nan 8.210 nan 0.000 0.465 353 V N 0.246 120.256 119.914 0.159 0.000 2.261 353 V HA -0.226 3.894 4.120 0.001 0.000 0.246 353 V C 0.958 177.157 176.094 0.175 0.000 1.047 353 V CA 1.135 63.519 62.300 0.140 0.000 1.015 353 V CB -0.661 31.235 31.823 0.122 0.000 0.642 353 V HN 0.503 nan 8.190 nan 0.000 0.446 354 W N 1.741 123.055 121.300 0.024 0.000 2.158 354 W HA 0.391 5.052 4.660 0.001 0.000 0.339 354 W C 0.369 176.892 176.519 0.006 0.000 1.294 354 W CA 0.164 57.516 57.345 0.012 0.000 1.231 354 W CB 0.349 29.815 29.460 0.010 0.000 1.143 354 W HN -0.020 nan 8.180 nan 0.000 0.571 355 K N 0.000 119.940 120.400 -0.767 0.000 2.780 355 K HA 0.000 4.321 4.320 0.001 0.000 0.191 355 K CA 0.000 55.783 56.287 -0.839 0.000 0.838 355 K CB 0.000 32.268 32.500 -0.387 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543