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 3crq_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLPPAIFLMG PTAAGKTDLA MALADALPCE LISVDSALIY RGMDIGTAKP DATA SEQUENCE SRELLARYPH RLIDIRDPAE SYSAAEFRAD ALAAMAKATA RGRIPLLVGG DATA SEQUENCE TMLYYKALLE GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXLPYT DATA SEQUENCE VAQLAIAPEQ RQVLHARIAQ RFRQMLEQGF IAEVEALHAR SDLHAGLPSI DATA SEQUENCE RAVGYRQVWD YLDGKLSYAE MTERGIIATR QLAKRQFTWL RSWSHLHWMD DATA SEQUENCE SLAGDNLPRA LRYLKTVSIL A 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.560 174.600 -0.067 0.000 1.055 3 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 3 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 4 L N 2.921 124.097 121.223 -0.078 0.000 2.455 4 L HA 0.378 4.718 4.340 0.000 0.000 0.272 4 L C -1.597 175.218 176.870 -0.091 0.000 1.174 4 L CA -1.474 53.296 54.840 -0.117 0.000 0.869 4 L CB 0.052 42.043 42.059 -0.113 0.000 1.130 4 L HN 0.318 nan 8.230 nan 0.000 0.474 5 P HA 0.102 nan 4.420 nan 0.000 0.268 5 P C -2.591 174.773 177.300 0.107 0.000 1.208 5 P CA -1.108 61.981 63.100 -0.018 0.000 0.777 5 P CB -0.119 31.563 31.700 -0.030 0.000 0.875 6 P HA 0.330 nan 4.420 nan 0.000 0.277 6 P C -1.051 176.337 177.300 0.145 0.000 1.240 6 P CA -0.117 63.042 63.100 0.098 0.000 0.798 6 P CB 0.899 32.620 31.700 0.035 0.000 0.979 7 A N 2.367 125.227 122.820 0.068 0.000 2.604 7 A HA 0.725 5.045 4.320 0.000 0.000 0.295 7 A C -1.149 176.436 177.584 0.002 0.000 1.067 7 A CA -0.681 51.366 52.037 0.017 0.000 0.683 7 A CB 1.058 20.008 19.000 -0.084 0.000 1.281 7 A HN 0.417 nan 8.150 nan 0.000 0.407 8 I N 1.004 121.627 120.570 0.088 0.000 2.509 8 I HA 0.543 4.713 4.170 0.000 0.000 0.293 8 I C -1.397 174.958 176.117 0.397 0.000 1.020 8 I CA -0.488 60.893 61.300 0.134 0.000 1.088 8 I CB 1.889 39.946 38.000 0.096 0.000 1.267 8 I HN 0.462 nan 8.210 nan 0.000 0.430 9 F N 5.937 125.896 119.950 0.015 0.000 2.467 9 F HA 0.483 5.010 4.527 0.000 0.000 0.336 9 F C -0.221 175.505 175.800 -0.124 0.000 1.123 9 F CA -1.143 56.842 58.000 -0.026 0.000 0.964 9 F CB 1.718 40.630 39.000 -0.145 0.000 1.136 9 F HN 0.218 nan 8.300 nan 0.000 0.447 10 L N 6.916 128.170 121.223 0.051 0.000 2.384 10 L HA 0.447 4.787 4.340 0.000 0.000 0.261 10 L C -0.602 176.188 176.870 -0.133 0.000 1.024 10 L CA -0.219 54.586 54.840 -0.060 0.000 0.899 10 L CB 0.454 42.505 42.059 -0.014 0.000 1.243 10 L HN 0.672 nan 8.230 nan 0.000 0.449 11 M N 2.132 121.539 119.600 -0.322 0.000 2.792 11 M HA 0.988 5.468 4.480 0.000 0.000 0.294 11 M C 0.006 176.095 176.300 -0.352 0.000 1.215 11 M CA -0.587 54.495 55.300 -0.364 0.000 0.883 11 M CB 2.018 34.211 32.600 -0.679 0.000 1.620 11 M HN 0.376 nan 8.290 nan 0.000 0.511 12 G N -0.087 108.524 108.800 -0.315 0.000 2.345 12 G HA2 0.304 4.264 3.960 0.000 0.000 0.310 12 G HA3 0.304 4.264 3.960 0.000 0.000 0.310 12 G C -3.514 171.242 174.900 -0.240 0.000 1.476 12 G CA -1.004 43.942 45.100 -0.256 0.000 0.978 12 G HN 0.619 nan 8.290 nan 0.000 0.656 13 P HA 0.285 nan 4.420 nan 0.000 0.271 13 P C 0.528 177.718 177.300 -0.183 0.000 1.233 13 P CA 0.211 63.101 63.100 -0.349 0.000 0.789 13 P CB 0.708 32.007 31.700 -0.669 0.000 0.951 14 T N 0.310 114.782 114.554 -0.137 0.000 2.934 14 T HA 0.272 4.622 4.350 0.000 0.000 0.306 14 T C 1.111 175.791 174.700 -0.033 0.000 1.042 14 T CA 1.102 63.157 62.100 -0.074 0.000 1.145 14 T CB -1.050 67.791 68.868 -0.045 0.000 0.982 14 T HN 0.639 nan 8.240 nan 0.000 0.544 15 A N 2.797 125.602 122.820 -0.024 0.000 3.383 15 A HA -0.163 4.157 4.320 0.000 0.000 0.264 15 A C 1.862 179.451 177.584 0.008 0.000 1.154 15 A CA 1.485 53.523 52.037 0.001 0.000 1.179 15 A CB -2.364 16.656 19.000 0.032 0.000 1.133 15 A HN 1.710 nan 8.150 nan 0.000 0.933 16 A N -1.141 121.674 122.820 -0.008 0.000 1.972 16 A HA 0.421 4.741 4.320 0.000 0.000 0.219 16 A C 2.608 180.198 177.584 0.009 0.000 1.169 16 A CA 2.377 54.421 52.037 0.012 0.000 0.635 16 A CB -0.604 18.393 19.000 -0.005 0.000 0.810 16 A HN 2.773 nan 8.150 nan 0.000 0.446 17 G N -1.537 107.256 108.800 -0.011 0.000 2.147 17 G HA2 -0.150 3.810 3.960 0.000 0.000 0.128 17 G HA3 -0.150 3.810 3.960 0.000 0.000 0.128 17 G C 0.663 175.547 174.900 -0.026 0.000 1.026 17 G CA 0.484 45.576 45.100 -0.013 0.000 0.693 17 G HN 0.430 nan 8.290 nan 0.000 0.499 18 K N -0.186 120.192 120.400 -0.038 0.000 2.009 18 K HA -0.075 4.245 4.320 0.000 0.000 0.210 18 K C 2.550 179.129 176.600 -0.034 0.000 1.049 18 K CA 1.932 58.193 56.287 -0.044 0.000 0.929 18 K CB -0.317 32.149 32.500 -0.057 0.000 0.714 18 K HN 0.291 nan 8.250 nan 0.000 0.440 19 T N 1.278 115.814 114.554 -0.029 0.000 2.720 19 T HA -0.185 4.165 4.350 0.000 0.000 0.268 19 T C 1.518 176.186 174.700 -0.054 0.000 1.037 19 T CA 1.744 63.835 62.100 -0.014 0.000 1.144 19 T CB -0.374 68.479 68.868 -0.024 0.000 0.864 19 T HN 0.271 nan 8.240 nan 0.000 0.444 20 D N 0.958 121.324 120.400 -0.056 0.000 2.087 20 D HA -0.095 4.545 4.640 0.000 0.000 0.192 20 D C 2.034 178.284 176.300 -0.084 0.000 0.993 20 D CA 0.853 54.811 54.000 -0.070 0.000 0.828 20 D CB -0.454 40.322 40.800 -0.040 0.000 0.968 20 D HN 0.213 nan 8.370 nan 0.000 0.448 21 L N 0.462 121.651 121.223 -0.057 0.000 2.083 21 L HA 0.029 4.369 4.340 0.000 0.000 0.209 21 L C 2.191 179.021 176.870 -0.067 0.000 1.083 21 L CA 2.067 56.877 54.840 -0.049 0.000 0.752 21 L CB -1.014 41.029 42.059 -0.027 0.000 0.899 21 L HN 0.076 nan 8.230 nan 0.000 0.433 22 A N -0.534 122.241 122.820 -0.075 0.000 1.902 22 A HA -0.246 4.074 4.320 0.000 0.000 0.217 22 A C 2.257 179.747 177.584 -0.157 0.000 1.181 22 A CA 2.236 54.222 52.037 -0.085 0.000 0.623 22 A CB -0.550 18.414 19.000 -0.059 0.000 0.818 22 A HN 0.541 nan 8.150 nan 0.000 0.443 23 M N -0.565 118.870 119.600 -0.274 0.000 2.175 23 M HA -0.114 4.366 4.480 0.000 0.000 0.264 23 M C 2.544 178.638 176.300 -0.343 0.000 1.063 23 M CA 1.325 56.263 55.300 -0.604 0.000 1.119 23 M CB -0.499 31.501 32.600 -1.001 0.000 1.377 23 M HN 0.471 nan 8.290 nan 0.000 0.415 24 A N 0.857 123.566 122.820 -0.185 0.000 1.883 24 A HA -0.141 4.179 4.320 0.000 0.000 0.217 24 A C 2.124 179.692 177.584 -0.026 0.000 1.186 24 A CA 1.516 53.512 52.037 -0.067 0.000 0.624 24 A CB -1.011 17.964 19.000 -0.042 0.000 0.822 24 A HN 0.461 nan 8.150 nan 0.000 0.444 25 L N -0.843 120.358 121.223 -0.036 0.000 2.201 25 L HA -0.161 4.179 4.340 0.000 0.000 0.212 25 L C 2.961 179.835 176.870 0.006 0.000 1.105 25 L CA 0.801 55.636 54.840 -0.009 0.000 0.775 25 L CB -0.427 41.624 42.059 -0.012 0.000 0.913 25 L HN 0.451 nan 8.230 nan 0.000 0.440 26 A N -0.725 122.095 122.820 -0.001 0.000 2.067 26 A HA -0.184 4.136 4.320 0.000 0.000 0.219 26 A C 1.761 179.412 177.584 0.112 0.000 1.158 26 A CA 1.556 53.627 52.037 0.057 0.000 0.661 26 A CB -0.270 18.788 19.000 0.096 0.000 0.801 26 A HN 0.336 nan 8.150 nan 0.000 0.452 27 D N -0.901 119.568 120.400 0.114 0.000 2.350 27 D HA 0.252 4.892 4.640 0.000 0.000 0.213 27 D C 1.718 178.055 176.300 0.062 0.000 1.031 27 D CA 0.942 55.010 54.000 0.113 0.000 0.861 27 D CB 0.351 41.233 40.800 0.137 0.000 0.926 27 D HN 0.447 nan 8.370 nan 0.000 0.520 28 A N -0.145 122.701 122.820 0.044 0.000 2.085 28 A HA 0.288 4.609 4.320 0.000 0.000 0.208 28 A C 0.867 178.466 177.584 0.024 0.000 1.191 28 A CA 0.358 52.413 52.037 0.030 0.000 0.799 28 A CB 0.438 19.452 19.000 0.023 0.000 0.877 28 A HN 0.093 nan 8.150 nan 0.000 0.473 29 L N -0.844 120.394 121.223 0.026 0.000 2.409 29 L HA 0.401 4.742 4.340 0.000 0.000 0.255 29 L C -2.676 174.207 176.870 0.023 0.000 1.027 29 L CA -2.325 52.527 54.840 0.020 0.000 0.834 29 L CB 2.190 44.258 42.059 0.015 0.000 1.426 29 L HN -0.129 nan 8.230 nan 0.000 0.411 30 P HA 0.173 nan 4.420 nan 0.000 0.268 30 P C -0.848 176.462 177.300 0.017 0.000 1.541 30 P CA -0.104 63.007 63.100 0.018 0.000 1.093 30 P CB 0.224 31.933 31.700 0.014 0.000 1.551 31 C N 2.474 121.784 119.300 0.017 0.000 2.505 31 C HA 0.569 5.029 4.460 0.000 0.000 0.358 31 C C 0.521 175.511 174.990 0.000 0.000 1.226 31 C CA -0.177 58.846 59.018 0.009 0.000 1.900 31 C CB 1.293 29.035 27.740 0.003 0.000 2.306 31 C HN 0.463 nan 8.230 nan 0.000 0.512 32 E N 0.949 121.142 120.200 -0.012 0.000 2.325 32 E HA 0.463 4.814 4.350 0.000 0.000 0.248 32 E C -1.297 175.268 176.600 -0.058 0.000 0.912 32 E CA -0.080 56.305 56.400 -0.025 0.000 0.782 32 E CB 0.229 29.922 29.700 -0.012 0.000 1.264 32 E HN 0.538 nan 8.360 nan 0.000 0.417 33 L N 5.370 126.520 121.223 -0.121 0.000 2.462 33 L HA 0.287 4.627 4.340 0.000 0.000 0.272 33 L C -0.025 176.754 176.870 -0.152 0.000 1.166 33 L CA 0.222 54.920 54.840 -0.236 0.000 0.880 33 L CB 0.226 41.914 42.059 -0.619 0.000 1.142 33 L HN 0.574 nan 8.230 nan 0.000 0.473 34 I N 2.783 123.310 120.570 -0.072 0.000 2.439 34 I HA 0.141 4.311 4.170 0.000 0.000 0.283 34 I C 0.198 176.345 176.117 0.048 0.000 1.023 34 I CA -0.170 61.130 61.300 0.000 0.000 1.100 34 I CB 1.940 39.937 38.000 -0.006 0.000 1.238 34 I HN 0.511 nan 8.210 nan 0.000 0.445 35 S N 4.992 120.754 115.700 0.103 0.000 2.549 35 S HA 0.342 4.812 4.470 0.000 0.000 0.279 35 S C -0.152 174.484 174.600 0.060 0.000 1.321 35 S CA -0.286 57.970 58.200 0.093 0.000 1.054 35 S CB 0.557 63.808 63.200 0.085 0.000 0.899 35 S HN 0.382 nan 8.310 nan 0.000 0.497 36 V N 6.281 126.150 119.914 -0.075 0.000 2.260 36 V HA 0.444 4.564 4.120 0.000 0.000 0.263 36 V C -0.398 175.499 176.094 -0.329 0.000 1.036 36 V CA -0.538 61.596 62.300 -0.277 0.000 0.874 36 V CB 0.617 32.021 31.823 -0.698 0.000 1.116 36 V HN 0.857 nan 8.190 nan 0.000 0.454 37 D N 1.500 121.775 120.400 -0.209 0.000 2.891 37 D HA 0.148 4.788 4.640 0.000 0.000 0.224 37 D C 1.034 177.208 176.300 -0.210 0.000 1.321 37 D CA 0.137 53.971 54.000 -0.277 0.000 0.929 37 D CB 2.634 43.324 40.800 -0.182 0.000 1.551 37 D HN 0.346 nan 8.370 nan 0.000 0.574 38 S N 1.979 117.456 115.700 -0.370 0.000 2.507 38 S HA -0.032 4.438 4.470 0.000 0.000 0.235 38 S C 1.522 176.068 174.600 -0.090 0.000 0.988 38 S CA 0.932 59.029 58.200 -0.173 0.000 0.944 38 S CB 0.227 63.256 63.200 -0.285 0.000 0.762 38 S HN 0.424 nan 8.310 nan 0.000 0.526 39 A N 1.578 124.338 122.820 -0.099 0.000 1.942 39 A HA 0.477 4.797 4.320 0.000 0.000 0.209 39 A C 2.010 179.561 177.584 -0.054 0.000 1.214 39 A CA 0.137 52.170 52.037 -0.006 0.000 0.686 39 A CB -0.535 18.445 19.000 -0.034 0.000 0.871 39 A HN 0.451 nan 8.150 nan 0.000 0.460 40 L N 0.951 122.106 121.223 -0.114 0.000 2.450 40 L HA -0.155 4.185 4.340 0.000 0.000 0.224 40 L C 2.295 179.058 176.870 -0.179 0.000 1.149 40 L CA 1.069 55.836 54.840 -0.123 0.000 0.816 40 L CB -0.683 41.302 42.059 -0.122 0.000 0.932 40 L HN 0.661 nan 8.230 nan 0.000 0.449 41 I N -3.856 116.526 120.570 -0.314 0.000 2.676 41 I HA -0.174 3.996 4.170 0.000 0.000 0.259 41 I C 0.461 176.299 176.117 -0.465 0.000 1.194 41 I CA 0.519 61.530 61.300 -0.481 0.000 1.473 41 I CB -0.501 37.007 38.000 -0.820 0.000 1.096 41 I HN -0.071 nan 8.210 nan 0.000 0.443 42 Y N 2.966 123.177 120.300 -0.147 0.000 2.393 42 Y HA 0.393 4.943 4.550 -0.000 0.000 0.338 42 Y C 0.719 176.566 175.900 -0.087 0.000 1.029 42 Y CA -0.731 57.298 58.100 -0.119 0.000 1.239 42 Y CB 0.439 38.819 38.460 -0.133 0.000 1.170 42 Y HN -0.008 nan 8.280 nan 0.000 0.515 43 R N 1.345 121.903 120.500 0.097 0.000 2.643 43 R HA 0.221 4.561 4.340 0.000 0.000 0.270 43 R C 1.109 177.451 176.300 0.069 0.000 1.061 43 R CA 0.860 56.992 56.100 0.053 0.000 1.107 43 R CB 0.271 30.594 30.300 0.038 0.000 0.999 43 R HN 1.074 nan 8.270 nan 0.000 0.460 44 G N 1.804 110.636 108.800 0.054 0.000 2.179 44 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 44 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 44 G C 0.150 175.109 174.900 0.097 0.000 0.977 44 G CA 0.191 45.332 45.100 0.068 0.000 0.641 44 G HN 0.521 nan 8.290 nan 0.000 0.533 45 M N 1.223 120.871 119.600 0.081 0.000 2.066 45 M HA 0.364 4.844 4.480 0.000 0.000 0.264 45 M C -0.186 176.156 176.300 0.070 0.000 0.886 45 M CA -0.487 54.876 55.300 0.106 0.000 0.810 45 M CB 1.121 33.684 32.600 -0.062 0.000 1.451 45 M HN 0.032 nan 8.290 nan 0.000 0.373 46 D N 0.915 121.350 120.400 0.058 0.000 2.716 46 D HA 0.179 4.819 4.640 0.000 0.000 0.273 46 D C 1.792 178.051 176.300 -0.069 0.000 1.024 46 D CA 0.753 54.747 54.000 -0.011 0.000 0.944 46 D CB 0.602 41.393 40.800 -0.015 0.000 1.186 46 D HN 0.415 nan 8.370 nan 0.000 0.485 47 I N 1.743 122.254 120.570 -0.099 0.000 2.133 47 I HA -0.086 4.084 4.170 0.000 0.000 0.238 47 I C 2.536 178.360 176.117 -0.489 0.000 1.074 47 I CA 1.545 62.707 61.300 -0.230 0.000 1.342 47 I CB -0.536 37.349 38.000 -0.193 0.000 1.053 47 I HN 0.008 nan 8.210 nan 0.000 0.404 48 G N 0.245 108.561 108.800 -0.806 0.000 2.470 48 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 48 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 48 G C 1.540 176.196 174.900 -0.407 0.000 1.121 48 G CA 1.429 45.658 45.100 -1.451 0.000 0.766 48 G HN 0.497 nan 8.290 nan 0.000 0.553 49 T N -3.384 111.110 114.554 -0.100 0.000 3.069 49 T HA 0.510 4.860 4.350 0.000 0.000 0.252 49 T C 1.469 176.114 174.700 -0.092 0.000 1.053 49 T CA 0.907 62.992 62.100 -0.026 0.000 0.964 49 T CB 0.201 69.069 68.868 0.000 0.000 1.005 49 T HN 1.331 nan 8.240 nan 0.000 0.532 50 A N 0.952 123.686 122.820 -0.144 0.000 2.872 50 A HA -0.208 4.112 4.320 0.000 0.000 0.273 50 A C 0.485 178.005 177.584 -0.106 0.000 1.442 50 A CA 1.130 53.093 52.037 -0.123 0.000 0.801 50 A CB -2.569 16.372 19.000 -0.099 0.000 1.031 50 A HN 0.786 nan 8.150 nan 0.000 0.582 51 K N -0.015 120.322 120.400 -0.105 0.000 2.382 51 K HA 0.352 4.672 4.320 0.000 0.000 0.275 51 K C -2.202 174.331 176.600 -0.112 0.000 1.009 51 K CA -1.170 55.048 56.287 -0.114 0.000 0.970 51 K CB 0.303 32.746 32.500 -0.095 0.000 0.934 51 K HN 0.231 nan 8.250 nan 0.000 0.479 52 P HA -0.064 nan 4.420 nan 0.000 0.267 52 P C -0.806 176.454 177.300 -0.067 0.000 1.200 52 P CA -0.139 62.897 63.100 -0.106 0.000 0.772 52 P CB 0.752 32.357 31.700 -0.160 0.000 0.855 53 S N 2.246 117.927 115.700 -0.031 0.000 2.580 53 S HA 0.054 4.524 4.470 0.000 0.000 0.266 53 S C 1.383 175.978 174.600 -0.009 0.000 1.354 53 S CA -0.268 57.921 58.200 -0.018 0.000 1.008 53 S CB 0.551 63.749 63.200 -0.004 0.000 0.898 53 S HN 0.354 nan 8.310 nan 0.000 0.555 54 R N 1.465 121.960 120.500 -0.009 0.000 2.091 54 R HA -0.141 4.199 4.340 0.000 0.000 0.238 54 R C 2.382 178.685 176.300 0.004 0.000 1.136 54 R CA 2.183 58.281 56.100 -0.004 0.000 0.959 54 R CB -0.488 29.810 30.300 -0.004 0.000 0.856 54 R HN 0.895 nan 8.270 nan 0.000 0.437 55 E N 0.443 120.647 120.200 0.006 0.000 2.077 55 E HA -0.222 4.128 4.350 0.000 0.000 0.193 55 E C 2.144 178.756 176.600 0.021 0.000 0.989 55 E CA 1.238 57.642 56.400 0.007 0.000 0.800 55 E CB -0.625 29.079 29.700 0.007 0.000 0.746 55 E HN 0.420 nan 8.360 nan 0.000 0.452 56 L N 0.444 121.700 121.223 0.054 0.000 2.093 56 L HA -0.092 4.248 4.340 0.000 0.000 0.208 56 L C 2.743 179.713 176.870 0.166 0.000 1.085 56 L CA 0.710 55.632 54.840 0.138 0.000 0.755 56 L CB -0.346 41.805 42.059 0.154 0.000 0.904 56 L HN 0.062 nan 8.230 nan 0.000 0.435 57 L N -0.739 120.539 121.223 0.092 0.000 2.201 57 L HA -0.136 4.204 4.340 0.000 0.000 0.212 57 L C 2.788 179.705 176.870 0.078 0.000 1.105 57 L CA 0.778 55.680 54.840 0.105 0.000 0.775 57 L CB -0.610 41.468 42.059 0.032 0.000 0.913 57 L HN 0.230 nan 8.230 nan 0.000 0.440 58 A N 1.255 124.089 122.820 0.023 0.000 1.930 58 A HA -0.188 4.132 4.320 0.000 0.000 0.217 58 A C 2.307 179.855 177.584 -0.061 0.000 1.175 58 A CA 1.584 53.614 52.037 -0.013 0.000 0.627 58 A CB -0.380 18.606 19.000 -0.023 0.000 0.815 58 A HN 0.547 nan 8.150 nan 0.000 0.443 59 R N -2.982 117.436 120.500 -0.137 0.000 2.300 59 R HA 0.137 4.477 4.340 0.000 0.000 0.199 59 R C -0.764 175.210 176.300 -0.544 0.000 0.920 59 R CA 0.355 56.240 56.100 -0.358 0.000 1.046 59 R CB -0.071 29.928 30.300 -0.502 0.000 0.984 59 R HN 0.402 nan 8.270 nan 0.000 0.493 60 Y N 1.031 121.368 120.300 0.061 0.000 2.513 60 Y HA 0.443 4.993 4.550 -0.000 0.000 0.341 60 Y C -2.620 173.378 175.900 0.162 0.000 1.075 60 Y CA -3.541 54.609 58.100 0.082 0.000 1.190 60 Y CB 1.215 39.753 38.460 0.130 0.000 1.111 60 Y HN -0.022 nan 8.280 nan 0.000 0.644 61 P HA 0.068 nan 4.420 nan 0.000 0.264 61 P C -0.563 176.839 177.300 0.171 0.000 1.193 61 P CA 0.548 63.751 63.100 0.171 0.000 0.763 61 P CB 0.487 32.229 31.700 0.069 0.000 0.810 62 H N 1.792 120.880 119.070 0.030 0.000 2.524 62 H HA 0.450 5.006 4.556 0.000 0.000 0.353 62 H C 0.389 175.715 175.328 -0.003 0.000 1.136 62 H CA -0.560 55.497 56.048 0.015 0.000 1.193 62 H CB 1.080 30.844 29.762 0.004 0.000 1.558 62 H HN 0.150 nan 8.280 nan 0.000 0.515 63 R N 2.237 122.792 120.500 0.091 0.000 2.500 63 R HA 0.277 4.617 4.340 0.000 0.000 0.275 63 R C 0.195 176.521 176.300 0.043 0.000 1.051 63 R CA -0.612 55.512 56.100 0.041 0.000 1.088 63 R CB 0.389 30.694 30.300 0.007 0.000 1.063 63 R HN 0.859 nan 8.270 nan 0.000 0.511 64 L N 1.188 122.412 121.223 0.001 0.000 3.730 64 L HA -0.214 4.126 4.340 0.000 0.000 0.410 64 L C -0.484 176.339 176.870 -0.078 0.000 1.234 64 L CA 0.476 55.294 54.840 -0.036 0.000 0.911 64 L CB -1.653 40.429 42.059 0.038 0.000 1.942 64 L HN 0.584 nan 8.230 nan 0.000 0.860 65 I N 0.320 120.850 120.570 -0.067 0.000 2.499 65 I HA 0.323 4.493 4.170 0.000 0.000 0.288 65 I C 0.201 176.262 176.117 -0.093 0.000 1.048 65 I CA -0.470 60.776 61.300 -0.090 0.000 1.062 65 I CB 1.778 39.740 38.000 -0.062 0.000 1.238 65 I HN 0.109 nan 8.210 nan 0.000 0.426 66 D N 4.647 124.978 120.400 -0.116 0.000 2.800 66 D HA -0.181 4.459 4.640 0.000 0.000 0.232 66 D C 0.719 176.963 176.300 -0.094 0.000 1.137 66 D CA 1.081 55.031 54.000 -0.083 0.000 0.718 66 D CB -0.673 40.100 40.800 -0.045 0.000 1.084 66 D HN 0.665 nan 8.370 nan 0.000 0.432 67 I N -3.950 116.523 120.570 -0.161 0.000 3.956 67 I HA 0.267 4.437 4.170 0.000 0.000 0.333 67 I C 0.753 176.778 176.117 -0.153 0.000 1.302 67 I CA 0.046 61.256 61.300 -0.150 0.000 1.122 67 I CB 0.418 38.306 38.000 -0.188 0.000 1.013 67 I HN -0.164 nan 8.210 nan 0.000 0.405 68 R N 1.092 121.487 120.500 -0.175 0.000 2.740 68 R HA 0.424 4.764 4.340 0.000 0.000 0.273 68 R C -1.611 174.734 176.300 0.074 0.000 0.998 68 R CA -0.691 55.354 56.100 -0.091 0.000 0.900 68 R CB 1.544 31.703 30.300 -0.235 0.000 1.223 68 R HN 0.166 nan 8.270 nan 0.000 0.466 69 D N 1.680 122.158 120.400 0.131 0.000 2.264 69 D HA 0.298 4.938 4.640 0.000 0.000 0.249 69 D C -1.612 174.828 176.300 0.234 0.000 1.070 69 D CA -1.875 52.215 54.000 0.151 0.000 0.912 69 D CB 1.450 42.302 40.800 0.088 0.000 1.193 69 D HN 0.200 nan 8.370 nan 0.000 0.427 70 P HA -0.081 nan 4.420 nan 0.000 0.223 70 P C 0.316 177.518 177.300 -0.163 0.000 1.144 70 P CA 0.924 63.899 63.100 -0.208 0.000 0.783 70 P CB 0.132 31.727 31.700 -0.176 0.000 0.771 71 A N -1.184 121.628 122.820 -0.013 0.000 2.208 71 A HA -0.001 4.319 4.320 0.000 0.000 0.209 71 A C 0.896 178.509 177.584 0.048 0.000 1.161 71 A CA 0.499 52.539 52.037 0.005 0.000 0.782 71 A CB -0.477 18.545 19.000 0.036 0.000 0.816 71 A HN 0.188 nan 8.150 nan 0.000 0.477 72 E N -0.451 119.819 120.200 0.117 0.000 2.227 72 E HA 0.468 4.818 4.350 0.000 0.000 0.268 72 E C -0.578 176.167 176.600 0.242 0.000 0.990 72 E CA -0.477 56.022 56.400 0.165 0.000 0.856 72 E CB 1.391 31.193 29.700 0.170 0.000 1.159 72 E HN 0.154 nan 8.360 nan 0.000 0.401 73 S N 0.764 116.584 115.700 0.199 0.000 2.690 73 S HA 0.465 4.935 4.470 0.000 0.000 0.291 73 S C -1.678 173.089 174.600 0.279 0.000 1.138 73 S CA -0.446 57.888 58.200 0.222 0.000 1.013 73 S CB 0.556 63.835 63.200 0.132 0.000 1.053 73 S HN 0.463 nan 8.310 nan 0.000 0.539 74 Y N 1.897 122.253 120.300 0.093 0.000 2.362 74 Y HA 0.440 4.990 4.550 0.000 0.000 0.326 74 Y C -0.280 175.654 175.900 0.057 0.000 1.083 74 Y CA -0.700 57.421 58.100 0.035 0.000 1.073 74 Y CB 1.450 39.892 38.460 -0.031 0.000 1.211 74 Y HN 0.766 nan 8.280 nan 0.000 0.433 75 S N 2.988 118.518 115.700 -0.284 0.000 2.687 75 S HA 0.702 5.172 4.470 0.000 0.000 0.283 75 S C 1.020 175.417 174.600 -0.337 0.000 1.170 75 S CA -0.254 57.829 58.200 -0.194 0.000 1.008 75 S CB 1.742 64.861 63.200 -0.134 0.000 1.026 75 S HN 0.950 nan 8.310 nan 0.000 0.541 76 A N 1.010 123.759 122.820 -0.119 0.000 2.070 76 A HA 0.214 4.534 4.320 0.000 0.000 0.220 76 A C 2.184 179.677 177.584 -0.152 0.000 1.159 76 A CA 1.477 53.435 52.037 -0.131 0.000 0.656 76 A CB -1.413 17.643 19.000 0.092 0.000 0.800 76 A HN 1.247 nan 8.150 nan 0.000 0.453 77 A N -0.084 122.645 122.820 -0.152 0.000 1.929 77 A HA -0.082 4.238 4.320 0.000 0.000 0.216 77 A C 1.893 179.338 177.584 -0.230 0.000 1.176 77 A CA 1.359 53.314 52.037 -0.136 0.000 0.628 77 A CB -0.372 18.573 19.000 -0.091 0.000 0.816 77 A HN 0.602 nan 8.150 nan 0.000 0.444 78 E N -1.161 118.816 120.200 -0.372 0.000 2.106 78 E HA -0.152 4.198 4.350 0.000 0.000 0.192 78 E C 1.736 178.042 176.600 -0.491 0.000 0.984 78 E CA 1.203 57.332 56.400 -0.452 0.000 0.806 78 E CB -0.286 29.016 29.700 -0.663 0.000 0.750 78 E HN 0.697 nan 8.360 nan 0.000 0.458 79 F N 2.477 121.941 119.950 -0.810 0.000 2.095 79 F HA -0.226 4.301 4.527 0.000 0.000 0.298 79 F C 2.417 178.015 175.800 -0.337 0.000 1.104 79 F CA 1.743 59.400 58.000 -0.571 0.000 1.232 79 F CB -0.170 38.200 39.000 -1.050 0.000 0.987 79 F HN -0.190 nan 8.300 nan 0.000 0.475 80 R N 1.204 121.436 120.500 -0.447 0.000 2.112 80 R HA -0.200 4.140 4.340 0.000 0.000 0.242 80 R C 2.232 178.323 176.300 -0.349 0.000 1.137 80 R CA 2.282 58.160 56.100 -0.368 0.000 0.944 80 R CB -1.375 28.846 30.300 -0.131 0.000 0.857 80 R HN 0.377 nan 8.270 nan 0.000 0.435 81 A N 0.141 122.808 122.820 -0.255 0.000 1.898 81 A HA -0.125 4.195 4.320 0.000 0.000 0.216 81 A C 1.836 179.304 177.584 -0.194 0.000 1.181 81 A CA 1.848 53.778 52.037 -0.177 0.000 0.620 81 A CB -0.673 18.252 19.000 -0.125 0.000 0.819 81 A HN 0.494 nan 8.150 nan 0.000 0.442 82 D N 0.024 120.284 120.400 -0.234 0.000 2.117 82 D HA -0.009 4.631 4.640 0.000 0.000 0.197 82 D C 2.214 178.357 176.300 -0.262 0.000 0.987 82 D CA 1.512 55.404 54.000 -0.180 0.000 0.829 82 D CB -0.343 40.416 40.800 -0.068 0.000 0.961 82 D HN 0.411 nan 8.370 nan 0.000 0.460 83 A N 0.384 122.897 122.820 -0.513 0.000 1.898 83 A HA -0.079 4.241 4.320 0.000 0.000 0.216 83 A C 2.318 179.736 177.584 -0.277 0.000 1.181 83 A CA 0.779 52.511 52.037 -0.509 0.000 0.620 83 A CB -0.758 17.652 19.000 -0.983 0.000 0.819 83 A HN 0.199 nan 8.150 nan 0.000 0.442 84 L N -0.730 120.355 121.223 -0.231 0.000 2.083 84 L HA -0.222 4.118 4.340 0.000 0.000 0.209 84 L C 3.093 179.942 176.870 -0.036 0.000 1.083 84 L CA 1.078 55.870 54.840 -0.080 0.000 0.752 84 L CB -0.543 41.490 42.059 -0.044 0.000 0.899 84 L HN 0.464 nan 8.230 nan 0.000 0.433 85 A N -0.035 122.744 122.820 -0.070 0.000 1.873 85 A HA -0.138 4.182 4.320 0.000 0.000 0.215 85 A C 2.521 180.088 177.584 -0.028 0.000 1.186 85 A CA 1.645 53.660 52.037 -0.037 0.000 0.616 85 A CB -0.695 18.276 19.000 -0.048 0.000 0.823 85 A HN 0.389 nan 8.150 nan 0.000 0.442 86 A N -0.697 122.088 122.820 -0.059 0.000 1.930 86 A HA -0.081 4.239 4.320 0.000 0.000 0.217 86 A C 2.244 179.811 177.584 -0.029 0.000 1.175 86 A CA 1.754 53.764 52.037 -0.045 0.000 0.627 86 A CB -0.520 18.442 19.000 -0.063 0.000 0.815 86 A HN 0.539 nan 8.150 nan 0.000 0.443 87 M N -0.690 118.881 119.600 -0.047 0.000 2.132 87 M HA -0.092 4.388 4.480 0.000 0.000 0.263 87 M C 2.543 178.913 176.300 0.117 0.000 1.065 87 M CA 1.359 56.632 55.300 -0.045 0.000 1.122 87 M CB -0.355 32.097 32.600 -0.247 0.000 1.365 87 M HN 0.463 nan 8.290 nan 0.000 0.411 88 A N 0.352 123.260 122.820 0.147 0.000 1.898 88 A HA -0.192 4.129 4.320 0.000 0.000 0.216 88 A C 2.144 179.776 177.584 0.080 0.000 1.181 88 A CA 1.853 53.980 52.037 0.149 0.000 0.620 88 A CB -0.623 18.434 19.000 0.095 0.000 0.819 88 A HN 0.428 nan 8.150 nan 0.000 0.442 89 K N -0.348 120.080 120.400 0.046 0.000 2.057 89 K HA -0.103 4.217 4.320 0.000 0.000 0.207 89 K C 2.166 178.784 176.600 0.030 0.000 1.049 89 K CA 1.247 57.550 56.287 0.027 0.000 0.931 89 K CB -0.314 32.193 32.500 0.011 0.000 0.714 89 K HN 0.373 nan 8.250 nan 0.000 0.440 90 A N 0.375 123.214 122.820 0.033 0.000 1.898 90 A HA -0.120 4.200 4.320 0.000 0.000 0.216 90 A C 2.181 179.794 177.584 0.049 0.000 1.181 90 A CA 2.083 54.138 52.037 0.031 0.000 0.620 90 A CB -0.968 18.044 19.000 0.020 0.000 0.819 90 A HN 0.406 nan 8.150 nan 0.000 0.442 91 T N 0.410 115.014 114.554 0.084 0.000 2.746 91 T HA -0.054 4.296 4.350 0.000 0.000 0.267 91 T C 2.144 176.877 174.700 0.055 0.000 1.039 91 T CA 1.585 63.745 62.100 0.100 0.000 1.142 91 T CB -0.447 68.529 68.868 0.180 0.000 0.866 91 T HN 0.594 nan 8.240 nan 0.000 0.444 92 A N 1.450 124.296 122.820 0.043 0.000 2.125 92 A HA -0.076 4.244 4.320 0.000 0.000 0.219 92 A C 2.189 179.784 177.584 0.018 0.000 1.156 92 A CA 1.001 53.052 52.037 0.023 0.000 0.671 92 A CB -0.278 18.733 19.000 0.018 0.000 0.794 92 A HN 0.317 nan 8.150 nan 0.000 0.459 93 R N -1.606 118.907 120.500 0.022 0.000 2.334 93 R HA 0.178 4.518 4.340 0.000 0.000 0.216 93 R C 1.294 177.604 176.300 0.016 0.000 0.905 93 R CA 0.707 56.817 56.100 0.016 0.000 1.064 93 R CB -0.026 30.282 30.300 0.014 0.000 1.046 93 R HN 0.720 nan 8.270 nan 0.000 0.508 94 G N 1.884 110.697 108.800 0.022 0.000 2.179 94 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 94 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 94 G C 0.157 175.071 174.900 0.024 0.000 0.977 94 G CA 0.044 45.156 45.100 0.020 0.000 0.641 94 G HN 0.279 nan 8.290 nan 0.000 0.533 95 R N -0.263 120.253 120.500 0.027 0.000 2.490 95 R HA 0.602 4.942 4.340 0.000 0.000 0.278 95 R C 0.487 176.809 176.300 0.035 0.000 1.069 95 R CA -0.490 55.625 56.100 0.025 0.000 1.080 95 R CB 0.794 31.105 30.300 0.018 0.000 1.030 95 R HN 0.290 nan 8.270 nan 0.000 0.491 96 I N 4.043 124.631 120.570 0.029 0.000 2.312 96 I HA 0.198 4.368 4.170 0.000 0.000 0.291 96 I C -2.047 174.085 176.117 0.025 0.000 1.031 96 I CA -2.363 58.958 61.300 0.035 0.000 1.293 96 I CB 1.341 39.358 38.000 0.029 0.000 1.403 96 I HN 0.227 nan 8.210 nan 0.000 0.484 97 P HA 0.090 nan 4.420 nan 0.000 0.265 97 P C -0.659 176.659 177.300 0.031 0.000 1.222 97 P CA 0.030 63.127 63.100 -0.005 0.000 0.767 97 P CB 0.443 32.095 31.700 -0.080 0.000 0.801 98 L N 5.247 126.484 121.223 0.024 0.000 2.356 98 L HA 0.315 4.655 4.340 0.000 0.000 0.264 98 L C -0.978 175.923 176.870 0.052 0.000 1.029 98 L CA -0.985 53.885 54.840 0.049 0.000 0.897 98 L CB 0.364 42.426 42.059 0.006 0.000 1.256 98 L HN 0.171 nan 8.230 nan 0.000 0.444 99 L N 5.199 126.499 121.223 0.128 0.000 2.325 99 L HA 0.336 4.677 4.340 0.000 0.000 0.284 99 L C -0.042 176.898 176.870 0.116 0.000 1.089 99 L CA 0.248 55.140 54.840 0.086 0.000 0.836 99 L CB 1.303 43.385 42.059 0.037 0.000 1.184 99 L HN 0.273 nan 8.230 nan 0.000 0.444 100 V N 3.825 123.775 119.914 0.061 0.000 2.487 100 V HA 1.022 5.142 4.120 0.000 0.000 0.298 100 V C -0.027 176.079 176.094 0.019 0.000 1.028 100 V CA 0.361 62.699 62.300 0.063 0.000 0.860 100 V CB 1.157 33.000 31.823 0.034 0.000 0.991 100 V HN 0.820 nan 8.190 nan 0.000 0.427 101 G N 3.794 112.605 108.800 0.018 0.000 2.322 101 G HA2 0.468 4.428 3.960 0.000 0.000 0.295 101 G HA3 0.468 4.428 3.960 0.000 0.000 0.295 101 G C 0.085 174.939 174.900 -0.077 0.000 1.369 101 G CA -0.014 45.035 45.100 -0.084 0.000 0.821 101 G HN 1.275 nan 8.290 nan 0.000 0.536 102 G N -0.959 107.735 108.800 -0.177 0.000 3.377 102 G HA2 0.394 4.354 3.960 0.000 0.000 0.257 102 G HA3 0.394 4.354 3.960 0.000 0.000 0.257 102 G C 0.332 175.042 174.900 -0.316 0.000 1.038 102 G CA 0.548 45.524 45.100 -0.207 0.000 0.809 102 G HN 0.734 nan 8.290 nan 0.000 0.526 103 T N 3.200 117.485 114.554 -0.447 0.000 2.992 103 T HA 0.140 4.490 4.350 0.000 0.000 0.299 103 T C 1.730 176.057 174.700 -0.621 0.000 1.027 103 T CA -0.369 61.336 62.100 -0.658 0.000 1.001 103 T CB 0.812 69.032 68.868 -1.080 0.000 1.005 103 T HN -0.065 nan 8.240 nan 0.000 0.599 104 M N 2.212 121.435 119.600 -0.627 0.000 2.213 104 M HA -0.030 4.450 4.480 0.000 0.000 0.263 104 M C 1.989 177.927 176.300 -0.603 0.000 1.062 104 M CA 1.033 55.955 55.300 -0.631 0.000 1.105 104 M CB -1.259 30.712 32.600 -1.047 0.000 1.385 104 M HN 0.469 nan 8.290 nan 0.000 0.417 105 L N -0.453 120.316 121.223 -0.758 0.000 2.131 105 L HA -0.192 4.148 4.340 0.000 0.000 0.210 105 L C 2.209 179.093 176.870 0.022 0.000 1.092 105 L CA 1.666 56.314 54.840 -0.321 0.000 0.759 105 L CB -0.676 41.270 42.059 -0.188 0.000 0.903 105 L HN 0.122 nan 8.230 nan 0.000 0.435 106 Y N -1.108 118.953 120.300 -0.398 0.000 2.133 106 Y HA -0.228 4.322 4.550 0.000 0.000 0.287 106 Y C 2.541 178.337 175.900 -0.173 0.000 1.134 106 Y CA 1.269 59.032 58.100 -0.562 0.000 1.133 106 Y CB -1.409 36.146 38.460 -1.508 0.000 0.987 106 Y HN 0.190 nan 8.280 nan 0.000 0.502 107 Y N 0.258 120.571 120.300 0.021 0.000 2.114 107 Y HA -0.335 4.215 4.550 -0.000 0.000 0.282 107 Y C 2.632 178.769 175.900 0.395 0.000 1.165 107 Y CA 1.923 60.108 58.100 0.141 0.000 1.148 107 Y CB -0.376 38.096 38.460 0.021 0.000 0.972 107 Y HN -0.019 nan 8.280 nan 0.000 0.504 108 K N 0.818 121.589 120.400 0.618 0.000 2.034 108 K HA -0.257 4.063 4.320 0.000 0.000 0.214 108 K C 2.134 178.940 176.600 0.344 0.000 1.051 108 K CA 1.765 58.349 56.287 0.495 0.000 0.931 108 K CB -0.770 32.035 32.500 0.508 0.000 0.715 108 K HN 0.235 nan 8.250 nan 0.000 0.446 109 A N 0.430 123.431 122.820 0.302 0.000 1.978 109 A HA -0.124 4.196 4.320 0.000 0.000 0.220 109 A C 2.311 180.031 177.584 0.227 0.000 1.170 109 A CA 1.641 53.819 52.037 0.235 0.000 0.636 109 A CB -0.596 18.533 19.000 0.215 0.000 0.810 109 A HN 0.384 nan 8.150 nan 0.000 0.448 110 L N -0.988 120.418 121.223 0.304 0.000 2.044 110 L HA -0.075 4.265 4.340 0.000 0.000 0.205 110 L C 2.482 179.527 176.870 0.292 0.000 1.075 110 L CA 1.000 56.005 54.840 0.275 0.000 0.747 110 L CB -0.276 41.992 42.059 0.348 0.000 0.903 110 L HN 0.386 nan 8.230 nan 0.000 0.435 111 L N -1.045 120.398 121.223 0.366 0.000 2.201 111 L HA -0.159 4.181 4.340 0.000 0.000 0.212 111 L C 1.737 178.720 176.870 0.188 0.000 1.105 111 L CA 1.166 56.186 54.840 0.300 0.000 0.775 111 L CB -0.090 42.170 42.059 0.335 0.000 0.913 111 L HN 0.355 nan 8.230 nan 0.000 0.440 112 E N -1.733 118.573 120.200 0.177 0.000 3.045 112 E HA 0.471 4.821 4.350 0.000 0.000 0.219 112 E C 0.354 177.021 176.600 0.111 0.000 1.168 112 E CA 0.151 56.624 56.400 0.122 0.000 1.067 112 E CB 0.593 30.357 29.700 0.107 0.000 2.714 112 E HN 0.164 nan 8.360 nan 0.000 0.562 200 P HA 0.233 nan 4.420 nan 0.000 0.225 200 P C -1.386 175.688 177.300 -0.376 0.000 1.768 200 P CA 0.177 63.203 63.100 -0.124 0.000 0.943 200 P CB -0.462 31.115 31.700 -0.205 0.000 1.936 201 Y N -1.637 118.659 120.300 -0.008 0.000 2.544 201 Y HA 0.256 4.806 4.550 0.000 0.000 0.342 201 Y C 0.442 176.308 175.900 -0.057 0.000 1.062 201 Y CA -0.814 57.272 58.100 -0.024 0.000 1.023 201 Y CB 1.574 40.029 38.460 -0.009 0.000 1.308 201 Y HN -0.279 nan 8.280 nan 0.000 0.457 202 T N 3.125 117.733 114.554 0.089 0.000 2.794 202 T HA 0.424 4.774 4.350 0.000 0.000 0.304 202 T C -0.444 174.240 174.700 -0.027 0.000 0.973 202 T CA -0.415 61.684 62.100 -0.002 0.000 0.972 202 T CB -0.317 68.535 68.868 -0.027 0.000 0.952 202 T HN 0.277 nan 8.240 nan 0.000 0.509 203 V N 2.947 122.801 119.914 -0.101 0.000 2.439 203 V HA 0.683 4.803 4.120 0.000 0.000 0.282 203 V C 0.421 176.408 176.094 -0.179 0.000 1.039 203 V CA -1.065 61.097 62.300 -0.230 0.000 0.913 203 V CB 1.252 32.747 31.823 -0.547 0.000 0.983 203 V HN 0.938 nan 8.190 nan 0.000 0.460 204 A N 4.778 127.525 122.820 -0.122 0.000 2.260 204 A HA 0.625 4.945 4.320 0.000 0.000 0.314 204 A C -0.202 177.423 177.584 0.067 0.000 1.257 204 A CA -0.570 51.486 52.037 0.031 0.000 0.871 204 A CB 0.442 19.462 19.000 0.032 0.000 1.166 204 A HN 0.833 nan 8.150 nan 0.000 0.522 205 Q N 2.447 122.331 119.800 0.139 0.000 2.340 205 Q HA 0.543 4.883 4.340 0.000 0.000 0.259 205 Q C -1.094 174.893 176.000 -0.021 0.000 0.964 205 Q CA -0.128 55.719 55.803 0.075 0.000 0.900 205 Q CB 1.723 30.534 28.738 0.122 0.000 1.228 205 Q HN 0.714 nan 8.270 nan 0.000 0.449 206 L N 1.318 122.491 121.223 -0.083 0.000 2.334 206 L HA 0.915 5.255 4.340 0.000 0.000 0.272 206 L C -0.393 176.261 176.870 -0.361 0.000 1.020 206 L CA -0.980 53.751 54.840 -0.181 0.000 0.812 206 L CB 1.705 43.716 42.059 -0.080 0.000 1.264 206 L HN 0.599 nan 8.230 nan 0.000 0.439 207 A N 3.004 125.513 122.820 -0.519 0.000 2.488 207 A HA 0.778 5.098 4.320 0.000 0.000 0.298 207 A C -1.422 175.883 177.584 -0.466 0.000 1.044 207 A CA -0.379 51.195 52.037 -0.772 0.000 0.693 207 A CB 1.788 19.778 19.000 -1.683 0.000 1.272 207 A HN 0.693 nan 8.150 nan 0.000 0.402 208 I N 1.159 121.593 120.570 -0.227 0.000 2.608 208 I HA 0.856 5.026 4.170 0.000 0.000 0.295 208 I C -0.340 175.884 176.117 0.179 0.000 1.049 208 I CA -0.376 60.948 61.300 0.040 0.000 1.063 208 I CB 1.945 39.947 38.000 0.004 0.000 1.248 208 I HN 1.298 nan 8.210 nan 0.000 0.424 209 A N 6.276 129.271 122.820 0.292 0.000 2.549 209 A HA 0.686 5.006 4.320 0.000 0.000 0.291 209 A C -3.118 174.594 177.584 0.213 0.000 1.034 209 A CA -0.923 51.290 52.037 0.292 0.000 0.655 209 A CB 1.257 20.567 19.000 0.517 0.000 1.299 209 A HN 0.397 nan 8.150 nan 0.000 0.427 210 P HA 0.379 nan 4.420 nan 0.000 0.276 210 P C 0.428 177.745 177.300 0.028 0.000 1.244 210 P CA -0.168 62.979 63.100 0.079 0.000 0.801 210 P CB 0.825 32.561 31.700 0.060 0.000 1.006 211 E N 0.050 120.239 120.200 -0.018 0.000 2.072 211 E HA -0.129 4.221 4.350 0.000 0.000 0.191 211 E C 0.230 176.763 176.600 -0.111 0.000 0.985 211 E CA 0.992 57.344 56.400 -0.078 0.000 0.801 211 E CB 0.119 29.777 29.700 -0.070 0.000 0.750 211 E HN 0.479 nan 8.360 nan 0.000 0.452 212 Q N 0.511 120.262 119.800 -0.083 0.000 2.303 212 Q HA 0.196 4.536 4.340 0.000 0.000 0.257 212 Q C 0.540 176.466 176.000 -0.123 0.000 0.941 212 Q CA 0.065 55.803 55.803 -0.107 0.000 0.931 212 Q CB 1.307 30.000 28.738 -0.075 0.000 1.215 212 Q HN 0.155 nan 8.270 nan 0.000 0.437 213 R N 1.206 121.581 120.500 -0.208 0.000 2.237 213 R HA -0.137 4.203 4.340 0.000 0.000 0.219 213 R C 1.780 177.850 176.300 -0.383 0.000 1.080 213 R CA 0.721 56.649 56.100 -0.287 0.000 0.995 213 R CB 0.252 30.300 30.300 -0.421 0.000 0.875 213 R HN 0.649 nan 8.270 nan 0.000 0.462 214 Q N 0.876 120.534 119.800 -0.238 0.000 2.170 214 Q HA -0.126 4.214 4.340 0.000 0.000 0.203 214 Q C 1.821 177.797 176.000 -0.040 0.000 0.976 214 Q CA 1.234 56.959 55.803 -0.130 0.000 0.858 214 Q CB 0.247 28.951 28.738 -0.057 0.000 0.907 214 Q HN 0.200 nan 8.270 nan 0.000 0.433 215 V N 0.926 120.817 119.914 -0.038 0.000 2.358 215 V HA -0.245 3.875 4.120 0.000 0.000 0.246 215 V C 2.241 178.361 176.094 0.042 0.000 1.047 215 V CA 1.341 63.646 62.300 0.009 0.000 1.035 215 V CB -0.553 31.274 31.823 0.007 0.000 0.658 215 V HN 0.366 nan 8.190 nan 0.000 0.452 216 L N -0.289 120.957 121.223 0.039 0.000 2.093 216 L HA -0.141 4.199 4.340 0.000 0.000 0.208 216 L C 2.394 179.377 176.870 0.188 0.000 1.085 216 L CA 2.000 56.903 54.840 0.105 0.000 0.755 216 L CB -0.787 41.360 42.059 0.146 0.000 0.904 216 L HN 0.411 nan 8.230 nan 0.000 0.435 217 H N -1.307 117.806 119.070 0.071 0.000 2.353 217 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 217 H C 2.158 177.511 175.328 0.042 0.000 1.090 217 H CA 0.692 56.772 56.048 0.054 0.000 1.327 217 H CB 0.058 29.846 29.762 0.043 0.000 1.383 217 H HN 0.537 nan 8.280 nan 0.000 0.508 218 A N 1.271 124.191 122.820 0.166 0.000 1.902 218 A HA -0.223 4.097 4.320 0.000 0.000 0.217 218 A C 2.257 179.893 177.584 0.087 0.000 1.181 218 A CA 1.750 53.847 52.037 0.100 0.000 0.623 218 A CB -0.402 18.640 19.000 0.070 0.000 0.818 218 A HN 0.218 nan 8.150 nan 0.000 0.443 219 R N 0.391 120.944 120.500 0.088 0.000 2.081 219 R HA -0.013 4.327 4.340 0.000 0.000 0.235 219 R C 1.754 178.105 176.300 0.084 0.000 1.131 219 R CA 1.842 57.987 56.100 0.074 0.000 0.960 219 R CB -0.896 29.443 30.300 0.066 0.000 0.856 219 R HN 0.543 nan 8.270 nan 0.000 0.436 220 I N 0.435 121.068 120.570 0.104 0.000 2.163 220 I HA -0.291 3.879 4.170 0.000 0.000 0.243 220 I C 2.293 178.480 176.117 0.117 0.000 1.085 220 I CA 1.534 62.898 61.300 0.107 0.000 1.347 220 I CB -0.492 37.571 38.000 0.106 0.000 1.044 220 I HN 0.350 nan 8.210 nan 0.000 0.408 221 A N -0.152 122.720 122.820 0.088 0.000 1.877 221 A HA -0.259 4.061 4.320 0.000 0.000 0.216 221 A C 2.329 179.984 177.584 0.118 0.000 1.186 221 A CA 1.585 53.668 52.037 0.077 0.000 0.620 221 A CB -0.660 18.363 19.000 0.040 0.000 0.822 221 A HN 0.457 nan 8.150 nan 0.000 0.443 222 Q N -0.199 119.657 119.800 0.093 0.000 2.079 222 Q HA -0.188 4.152 4.340 0.000 0.000 0.200 222 Q C 2.329 178.380 176.000 0.085 0.000 0.974 222 Q CA 1.729 57.581 55.803 0.082 0.000 0.840 222 Q CB -0.264 28.509 28.738 0.058 0.000 0.898 222 Q HN 0.705 nan 8.270 nan 0.000 0.430 223 R N -0.714 119.835 120.500 0.083 0.000 2.081 223 R HA -0.154 4.186 4.340 0.000 0.000 0.235 223 R C 2.234 178.564 176.300 0.050 0.000 1.131 223 R CA 1.369 57.498 56.100 0.049 0.000 0.960 223 R CB -0.437 29.886 30.300 0.038 0.000 0.856 223 R HN 0.249 nan 8.270 nan 0.000 0.436 224 F N 1.426 121.377 119.950 0.001 0.000 2.102 224 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 224 F C 2.258 178.075 175.800 0.029 0.000 1.105 224 F CA 1.645 59.654 58.000 0.015 0.000 1.239 224 F CB -0.045 38.965 39.000 0.016 0.000 0.991 224 F HN -0.060 nan 8.300 nan 0.000 0.474 225 R N -0.207 120.438 120.500 0.242 0.000 2.120 225 R HA -0.183 4.157 4.340 0.000 0.000 0.234 225 R C 2.180 178.513 176.300 0.054 0.000 1.123 225 R CA 1.629 57.825 56.100 0.159 0.000 0.975 225 R CB -0.534 29.851 30.300 0.141 0.000 0.866 225 R HN 0.482 nan 8.270 nan 0.000 0.446 226 Q N 0.180 119.990 119.800 0.018 0.000 2.079 226 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 226 Q C 2.203 178.169 176.000 -0.058 0.000 0.974 226 Q CA 1.414 57.209 55.803 -0.013 0.000 0.840 226 Q CB -0.042 28.686 28.738 -0.018 0.000 0.898 226 Q HN 0.343 nan 8.270 nan 0.000 0.430 227 M N 0.205 119.722 119.600 -0.138 0.000 2.082 227 M HA -0.225 4.255 4.480 0.000 0.000 0.258 227 M C 1.959 178.214 176.300 -0.075 0.000 1.069 227 M CA 1.234 56.407 55.300 -0.211 0.000 1.102 227 M CB -0.306 32.006 32.600 -0.480 0.000 1.336 227 M HN 0.216 nan 8.290 nan 0.000 0.404 228 L N 0.021 121.210 121.223 -0.058 0.000 2.079 228 L HA -0.185 4.155 4.340 0.000 0.000 0.210 228 L C 2.481 179.378 176.870 0.045 0.000 1.081 228 L CA 1.753 56.602 54.840 0.014 0.000 0.752 228 L CB -1.483 40.597 42.059 0.035 0.000 0.896 228 L HN 0.354 nan 8.230 nan 0.000 0.433 229 E N -0.325 119.893 120.200 0.029 0.000 2.107 229 E HA -0.155 4.195 4.350 0.000 0.000 0.191 229 E C 2.029 178.636 176.600 0.012 0.000 0.982 229 E CA 0.600 57.016 56.400 0.025 0.000 0.809 229 E CB 0.058 29.768 29.700 0.018 0.000 0.756 229 E HN 0.492 nan 8.360 nan 0.000 0.459 230 Q N -0.640 119.158 119.800 -0.004 0.000 2.482 230 Q HA 0.041 4.381 4.340 0.000 0.000 0.209 230 Q C 0.872 176.875 176.000 0.005 0.000 0.961 230 Q CA 0.837 56.634 55.803 -0.011 0.000 0.945 230 Q CB 0.634 29.348 28.738 -0.040 0.000 1.012 230 Q HN 0.399 nan 8.270 nan 0.000 0.515 231 G N 0.301 109.118 108.800 0.029 0.000 2.141 231 G HA2 -0.239 3.721 3.960 0.000 0.000 0.164 231 G HA3 -0.239 3.721 3.960 0.000 0.000 0.164 231 G C 0.266 175.226 174.900 0.099 0.000 1.009 231 G CA 0.008 45.137 45.100 0.048 0.000 0.677 231 G HN 0.305 nan 8.290 nan 0.000 0.508 232 F N 1.146 121.021 119.950 -0.126 0.000 2.126 232 F HA 0.053 4.580 4.527 -0.000 0.000 0.299 232 F C 2.374 178.082 175.800 -0.153 0.000 1.096 232 F CA 1.499 59.384 58.000 -0.192 0.000 1.255 232 F CB -0.431 38.369 39.000 -0.334 0.000 0.997 232 F HN 0.325 nan 8.300 nan 0.000 0.479 233 I N 0.056 120.592 120.570 -0.056 0.000 2.179 233 I HA -0.306 3.864 4.170 0.000 0.000 0.242 233 I C 2.656 178.749 176.117 -0.040 0.000 1.088 233 I CA 1.323 62.542 61.300 -0.134 0.000 1.357 233 I CB -1.027 36.941 38.000 -0.053 0.000 1.051 233 I HN 0.133 nan 8.210 nan 0.000 0.409 234 A N 0.243 123.071 122.820 0.013 0.000 1.933 234 A HA -0.271 4.049 4.320 0.000 0.000 0.218 234 A C 2.293 179.901 177.584 0.039 0.000 1.175 234 A CA 1.918 53.965 52.037 0.018 0.000 0.628 234 A CB -0.654 18.362 19.000 0.025 0.000 0.814 234 A HN 0.522 nan 8.150 nan 0.000 0.444 235 E N -0.177 120.074 120.200 0.087 0.000 2.058 235 E HA -0.152 4.198 4.350 0.000 0.000 0.194 235 E C 1.786 178.478 176.600 0.153 0.000 0.997 235 E CA 1.659 58.141 56.400 0.136 0.000 0.801 235 E CB -0.118 29.707 29.700 0.209 0.000 0.746 235 E HN 0.340 nan 8.360 nan 0.000 0.450 236 V N 1.389 121.381 119.914 0.129 0.000 2.548 236 V HA -0.187 3.933 4.120 0.000 0.000 0.249 236 V C 2.032 178.115 176.094 -0.017 0.000 1.055 236 V CA 1.760 64.123 62.300 0.106 0.000 1.065 236 V CB -0.488 31.320 31.823 -0.024 0.000 0.681 236 V HN 0.274 nan 8.190 nan 0.000 0.462 237 E N 0.741 120.905 120.200 -0.060 0.000 2.085 237 E HA -0.236 4.114 4.350 0.000 0.000 0.194 237 E C 2.360 178.943 176.600 -0.030 0.000 0.994 237 E CA 1.407 57.751 56.400 -0.094 0.000 0.801 237 E CB -0.307 29.349 29.700 -0.073 0.000 0.743 237 E HN 0.616 nan 8.360 nan 0.000 0.453 238 A N 1.059 123.885 122.820 0.010 0.000 1.972 238 A HA -0.148 4.172 4.320 0.000 0.000 0.219 238 A C 2.172 179.777 177.584 0.035 0.000 1.169 238 A CA 1.043 53.096 52.037 0.026 0.000 0.635 238 A CB -0.482 18.544 19.000 0.044 0.000 0.810 238 A HN 0.117 nan 8.150 nan 0.000 0.446 239 L N -2.075 119.185 121.223 0.061 0.000 2.095 239 L HA -0.104 4.236 4.340 0.000 0.000 0.204 239 L C 2.568 179.440 176.870 0.004 0.000 1.080 239 L CA 1.552 56.456 54.840 0.107 0.000 0.759 239 L CB -0.775 41.427 42.059 0.238 0.000 0.914 239 L HN 0.583 nan 8.230 nan 0.000 0.439 240 H N 0.559 119.385 119.070 -0.406 0.000 2.422 240 H HA -0.133 4.423 4.556 0.000 0.000 0.298 240 H C 2.045 177.155 175.328 -0.364 0.000 1.098 240 H CA 1.428 56.949 56.048 -0.879 0.000 1.315 240 H CB 0.211 29.416 29.762 -0.928 0.000 1.382 240 H HN 0.303 nan 8.280 nan 0.000 0.523 241 A N 0.341 123.093 122.820 -0.113 0.000 2.167 241 A HA 0.075 4.395 4.320 0.000 0.000 0.214 241 A C 1.087 178.644 177.584 -0.045 0.000 1.151 241 A CA -0.007 51.986 52.037 -0.073 0.000 0.735 241 A CB -0.079 18.911 19.000 -0.016 0.000 0.802 241 A HN 0.305 nan 8.150 nan 0.000 0.467 242 R N 0.739 121.233 120.500 -0.010 0.000 2.267 242 R HA 0.181 4.521 4.340 0.000 0.000 0.319 242 R C 1.348 177.679 176.300 0.052 0.000 1.067 242 R CA 0.455 56.575 56.100 0.033 0.000 0.936 242 R CB 0.789 31.127 30.300 0.064 0.000 1.006 242 R HN 0.509 nan 8.270 nan 0.000 0.452 243 S N 1.481 117.203 115.700 0.036 0.000 2.447 243 S HA -0.138 4.332 4.470 0.000 0.000 0.233 243 S C 1.071 175.715 174.600 0.073 0.000 1.006 243 S CA 1.162 59.388 58.200 0.043 0.000 0.957 243 S CB -0.003 63.210 63.200 0.022 0.000 0.773 243 S HN 0.718 nan 8.310 nan 0.000 0.507 244 D N 0.946 121.392 120.400 0.077 0.000 2.328 244 D HA 0.170 4.810 4.640 0.000 0.000 0.226 244 D C 0.349 176.726 176.300 0.128 0.000 1.066 244 D CA -0.071 53.982 54.000 0.089 0.000 0.861 244 D CB -0.223 40.616 40.800 0.064 0.000 0.912 244 D HN 0.419 nan 8.370 nan 0.000 0.521 245 L N 0.774 122.098 121.223 0.168 0.000 2.341 245 L HA 0.481 4.821 4.340 0.000 0.000 0.267 245 L C -0.220 176.817 176.870 0.278 0.000 1.009 245 L CA -1.039 53.908 54.840 0.178 0.000 0.819 245 L CB 2.185 44.371 42.059 0.212 0.000 1.323 245 L HN 0.146 nan 8.230 nan 0.000 0.425 246 H N 0.327 119.369 119.070 -0.048 0.000 3.008 246 H HA 0.378 4.934 4.556 0.000 0.000 0.354 246 H C -0.001 174.909 175.328 -0.698 0.000 1.252 246 H CA -0.553 55.361 56.048 -0.222 0.000 1.117 246 H CB 1.696 31.393 29.762 -0.109 0.000 1.857 246 H HN 0.598 nan 8.280 nan 0.000 0.547 247 A N 0.777 123.007 122.820 -0.983 0.000 2.131 247 A HA -0.050 4.270 4.320 0.000 0.000 0.220 247 A C 2.018 179.274 177.584 -0.548 0.000 1.158 247 A CA 1.700 53.078 52.037 -1.097 0.000 0.665 247 A CB -1.102 17.341 19.000 -0.928 0.000 0.795 247 A HN 0.853 nan 8.150 nan 0.000 0.460 248 G N -1.135 107.444 108.800 -0.369 0.000 3.042 248 G HA2 0.353 4.313 3.960 0.000 0.000 0.212 248 G HA3 0.353 4.313 3.960 0.000 0.000 0.212 248 G C 0.516 175.212 174.900 -0.340 0.000 1.166 248 G CA -0.372 44.598 45.100 -0.217 0.000 0.767 248 G HN 0.399 nan 8.290 nan 0.000 0.546 249 L N 0.387 121.230 121.223 -0.633 0.000 2.467 249 L HA 0.150 4.490 4.340 0.000 0.000 0.270 249 L C -1.048 175.661 176.870 -0.269 0.000 1.205 249 L CA -1.517 53.051 54.840 -0.454 0.000 0.828 249 L CB 1.194 42.943 42.059 -0.517 0.000 1.101 249 L HN -0.066 nan 8.230 nan 0.000 0.479 250 P HA -0.196 nan 4.420 nan 0.000 0.216 250 P C 1.608 178.825 177.300 -0.139 0.000 1.150 250 P CA 1.532 64.588 63.100 -0.074 0.000 0.843 250 P CB 0.157 31.881 31.700 0.039 0.000 0.787 251 S N -0.733 114.752 115.700 -0.359 0.000 2.368 251 S HA -0.125 4.345 4.470 0.000 0.000 0.225 251 S C 1.787 176.126 174.600 -0.435 0.000 1.030 251 S CA 1.197 58.972 58.200 -0.708 0.000 0.999 251 S CB -1.441 60.969 63.200 -1.316 0.000 0.844 251 S HN -0.042 nan 8.310 nan 0.000 0.459 252 I N 1.996 122.369 120.570 -0.329 0.000 3.334 252 I HA 0.071 4.241 4.170 0.000 0.000 0.282 252 I C 2.227 178.290 176.117 -0.090 0.000 1.313 252 I CA 0.627 61.811 61.300 -0.194 0.000 1.396 252 I CB -1.323 36.496 38.000 -0.302 0.000 1.054 252 I HN 0.355 nan 8.210 nan 0.000 0.495 253 R N 1.063 121.500 120.500 -0.106 0.000 2.275 253 R HA 0.215 4.555 4.340 0.000 0.000 0.199 253 R C 1.039 177.352 176.300 0.022 0.000 0.989 253 R CA 0.122 56.203 56.100 -0.031 0.000 1.016 253 R CB 0.080 30.358 30.300 -0.037 0.000 0.918 253 R HN 0.252 nan 8.270 nan 0.000 0.473 254 A N 1.822 124.636 122.820 -0.010 0.000 2.584 254 A HA 0.089 4.409 4.320 0.000 0.000 0.239 254 A C 0.813 178.542 177.584 0.242 0.000 1.043 254 A CA -0.146 51.917 52.037 0.043 0.000 0.756 254 A CB -0.000 18.907 19.000 -0.154 0.000 0.963 254 A HN 0.186 nan 8.150 nan 0.000 0.511 255 V N 2.042 122.077 119.914 0.202 0.000 2.720 255 V HA 0.439 4.559 4.120 0.000 0.000 0.307 255 V C 1.419 177.748 176.094 0.393 0.000 1.071 255 V CA 0.366 62.807 62.300 0.234 0.000 1.199 255 V CB -0.245 31.671 31.823 0.154 0.000 0.900 255 V HN 2.600 nan 8.190 nan 0.000 0.494 256 G N 2.835 111.854 108.800 0.366 0.000 2.383 256 G HA2 -0.346 3.614 3.960 0.000 0.000 0.229 256 G HA3 -0.346 3.614 3.960 0.000 0.000 0.229 256 G C 0.443 175.558 174.900 0.358 0.000 1.089 256 G CA 0.692 46.088 45.100 0.494 0.000 0.640 256 G HN 0.907 nan 8.290 nan 0.000 0.510 257 Y N 0.858 121.376 120.300 0.363 0.000 2.224 257 Y HA -0.017 4.533 4.550 0.000 0.000 0.289 257 Y C 2.889 178.912 175.900 0.205 0.000 1.146 257 Y CA 2.140 60.412 58.100 0.287 0.000 1.182 257 Y CB -0.333 38.286 38.460 0.265 0.000 0.983 257 Y HN 0.356 nan 8.280 nan 0.000 0.524 258 R N 0.663 121.330 120.500 0.280 0.000 2.092 258 R HA -0.145 4.195 4.340 0.000 0.000 0.231 258 R C 1.849 178.254 176.300 0.176 0.000 1.119 258 R CA 1.484 57.690 56.100 0.176 0.000 0.970 258 R CB -0.448 29.895 30.300 0.071 0.000 0.864 258 R HN 0.235 nan 8.270 nan 0.000 0.440 259 Q N -0.597 119.276 119.800 0.122 0.000 2.046 259 Q HA -0.028 4.312 4.340 0.000 0.000 0.200 259 Q C 2.100 178.132 176.000 0.053 0.000 0.975 259 Q CA 1.772 57.614 55.803 0.066 0.000 0.836 259 Q CB -0.341 28.402 28.738 0.008 0.000 0.896 259 Q HN 0.164 nan 8.270 nan 0.000 0.428 260 V N -0.197 119.696 119.914 -0.036 0.000 2.407 260 V HA -0.229 3.891 4.120 0.000 0.000 0.248 260 V C 1.763 177.883 176.094 0.044 0.000 1.055 260 V CA 1.490 63.702 62.300 -0.147 0.000 1.049 260 V CB -0.651 30.832 31.823 -0.566 0.000 0.662 260 V HN 0.569 nan 8.190 nan 0.000 0.455 261 W N 1.476 122.757 121.300 -0.032 0.000 2.335 261 W HA -0.176 4.484 4.660 0.000 0.000 0.311 261 W C 2.098 178.634 176.519 0.028 0.000 1.213 261 W CA 2.150 59.516 57.345 0.036 0.000 1.274 261 W CB -0.440 29.089 29.460 0.115 0.000 1.148 261 W HN 0.361 nan 8.180 nan 0.000 0.498 262 D N -0.962 119.665 120.400 0.378 0.000 2.178 262 D HA -0.202 4.438 4.640 0.000 0.000 0.202 262 D C 1.744 178.124 176.300 0.133 0.000 0.974 262 D CA 1.369 55.521 54.000 0.254 0.000 0.841 262 D CB -0.916 39.988 40.800 0.174 0.000 0.953 262 D HN 0.231 nan 8.370 nan 0.000 0.478 263 Y N 1.324 121.611 120.300 -0.022 0.000 2.114 263 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 263 Y C 1.930 177.756 175.900 -0.123 0.000 1.143 263 Y CA 1.114 59.166 58.100 -0.079 0.000 1.135 263 Y CB -0.506 37.870 38.460 -0.140 0.000 0.980 263 Y HN -0.140 nan 8.280 nan 0.000 0.499 264 L N 0.657 121.676 121.223 -0.340 0.000 2.187 264 L HA -0.206 4.134 4.340 0.000 0.000 0.213 264 L C 1.586 178.172 176.870 -0.474 0.000 1.100 264 L CA 1.703 56.174 54.840 -0.614 0.000 0.765 264 L CB -0.913 40.563 42.059 -0.971 0.000 0.904 264 L HN 0.258 nan 8.230 nan 0.000 0.437 265 D N -0.654 119.629 120.400 -0.195 0.000 2.340 265 D HA 0.129 4.769 4.640 0.000 0.000 0.220 265 D C 1.612 177.881 176.300 -0.051 0.000 1.039 265 D CA 0.881 54.883 54.000 0.003 0.000 0.866 265 D CB 0.165 41.081 40.800 0.194 0.000 0.913 265 D HN 0.332 nan 8.370 nan 0.000 0.523 266 G N 1.586 110.290 108.800 -0.160 0.000 2.160 266 G HA2 -0.366 3.594 3.960 0.000 0.000 0.251 266 G HA3 -0.366 3.594 3.960 0.000 0.000 0.251 266 G C 1.117 175.992 174.900 -0.041 0.000 1.008 266 G CA 0.470 45.485 45.100 -0.142 0.000 0.724 266 G HN 0.356 nan 8.290 nan 0.000 0.514 267 K N -1.526 118.876 120.400 0.004 0.000 2.314 267 K HA 0.340 4.660 4.320 0.000 0.000 0.198 267 K C 0.600 177.234 176.600 0.056 0.000 1.045 267 K CA 0.432 56.743 56.287 0.040 0.000 0.988 267 K CB 0.349 32.888 32.500 0.065 0.000 0.783 267 K HN 0.324 nan 8.250 nan 0.000 0.484 268 L N -0.174 121.101 121.223 0.087 0.000 2.309 268 L HA 0.234 4.574 4.340 0.000 0.000 0.261 268 L C 0.011 177.007 176.870 0.211 0.000 1.021 268 L CA -0.652 54.262 54.840 0.124 0.000 0.823 268 L CB 1.848 43.981 42.059 0.123 0.000 1.366 268 L HN -0.058 nan 8.230 nan 0.000 0.423 269 S N -0.545 115.257 115.700 0.169 0.000 2.693 269 S HA 0.249 4.719 4.470 0.000 0.000 0.276 269 S C 0.961 175.673 174.600 0.186 0.000 1.192 269 S CA -0.153 58.173 58.200 0.209 0.000 0.994 269 S CB 0.415 63.689 63.200 0.123 0.000 1.012 269 S HN 0.528 nan 8.310 nan 0.000 0.550 270 Y N 1.421 121.742 120.300 0.035 0.000 2.207 270 Y HA -0.088 4.462 4.550 0.000 0.000 0.287 270 Y C 2.577 178.389 175.900 -0.146 0.000 1.156 270 Y CA 2.138 60.102 58.100 -0.226 0.000 1.182 270 Y CB -0.862 37.494 38.460 -0.173 0.000 0.979 270 Y HN 0.867 nan 8.280 nan 0.000 0.521 271 A N 0.050 122.931 122.820 0.102 0.000 1.873 271 A HA -0.194 4.126 4.320 0.000 0.000 0.215 271 A C 2.044 179.604 177.584 -0.040 0.000 1.186 271 A CA 1.851 53.911 52.037 0.039 0.000 0.616 271 A CB -0.660 18.372 19.000 0.054 0.000 0.823 271 A HN 0.601 nan 8.150 nan 0.000 0.442 272 E N -0.777 119.407 120.200 -0.026 0.000 2.077 272 E HA -0.197 4.153 4.350 0.000 0.000 0.193 272 E C 2.069 178.612 176.600 -0.093 0.000 0.989 272 E CA 1.216 57.591 56.400 -0.041 0.000 0.800 272 E CB -0.300 29.400 29.700 -0.000 0.000 0.746 272 E HN 0.633 nan 8.360 nan 0.000 0.452 273 M N 1.042 120.562 119.600 -0.133 0.000 2.086 273 M HA -0.163 4.317 4.480 0.000 0.000 0.261 273 M C 1.969 178.116 176.300 -0.256 0.000 1.067 273 M CA 1.753 56.936 55.300 -0.195 0.000 1.116 273 M CB -0.518 31.880 32.600 -0.337 0.000 1.348 273 M HN 0.047 nan 8.290 nan 0.000 0.407 274 T N 0.563 114.945 114.554 -0.287 0.000 2.652 274 T HA -0.209 4.141 4.350 0.000 0.000 0.267 274 T C 1.705 176.184 174.700 -0.367 0.000 1.039 274 T CA 1.906 63.844 62.100 -0.269 0.000 1.153 274 T CB -0.412 68.376 68.868 -0.134 0.000 0.863 274 T HN 0.527 nan 8.240 nan 0.000 0.428 275 E N 0.981 121.046 120.200 -0.226 0.000 2.038 275 E HA -0.185 4.165 4.350 0.000 0.000 0.195 275 E C 2.451 178.908 176.600 -0.238 0.000 1.000 275 E CA 1.074 57.355 56.400 -0.199 0.000 0.803 275 E CB -0.019 29.613 29.700 -0.114 0.000 0.750 275 E HN 0.387 nan 8.360 nan 0.000 0.448 276 R N -0.576 119.802 120.500 -0.204 0.000 2.115 276 R HA -0.067 4.273 4.340 0.000 0.000 0.230 276 R C 2.427 178.584 176.300 -0.238 0.000 1.111 276 R CA 0.925 56.923 56.100 -0.171 0.000 0.976 276 R CB -0.291 29.948 30.300 -0.102 0.000 0.870 276 R HN 0.229 nan 8.270 nan 0.000 0.445 277 G N 0.917 109.470 108.800 -0.411 0.000 2.403 277 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 277 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 277 G C 1.419 175.882 174.900 -0.728 0.000 1.154 277 G CA 0.326 45.081 45.100 -0.576 0.000 0.784 277 G HN 0.146 nan 8.290 nan 0.000 0.538 278 I N 0.412 120.502 120.570 -0.800 0.000 2.315 278 I HA -0.073 4.097 4.170 0.000 0.000 0.248 278 I C 2.599 178.564 176.117 -0.253 0.000 1.117 278 I CA 0.589 61.601 61.300 -0.479 0.000 1.404 278 I CB -0.125 37.660 38.000 -0.358 0.000 1.071 278 I HN 0.139 nan 8.210 nan 0.000 0.419 279 I N 0.834 121.270 120.570 -0.224 0.000 2.179 279 I HA -0.316 3.854 4.170 0.000 0.000 0.242 279 I C 2.844 178.899 176.117 -0.103 0.000 1.088 279 I CA 1.450 62.661 61.300 -0.148 0.000 1.357 279 I CB -0.506 37.423 38.000 -0.118 0.000 1.051 279 I HN 0.187 nan 8.210 nan 0.000 0.409 280 A N 0.461 123.227 122.820 -0.090 0.000 1.892 280 A HA -0.246 4.074 4.320 0.000 0.000 0.218 280 A C 2.375 179.955 177.584 -0.006 0.000 1.188 280 A CA 2.690 54.709 52.037 -0.030 0.000 0.631 280 A CB -1.226 17.773 19.000 -0.002 0.000 0.822 280 A HN 0.426 nan 8.150 nan 0.000 0.447 281 T N -0.978 113.571 114.554 -0.009 0.000 2.788 281 T HA -0.134 4.216 4.350 0.000 0.000 0.268 281 T C 2.041 176.748 174.700 0.012 0.000 1.044 281 T CA 1.419 63.536 62.100 0.030 0.000 1.139 281 T CB -0.211 68.700 68.868 0.071 0.000 0.867 281 T HN 0.525 nan 8.240 nan 0.000 0.454 282 R N 0.459 120.934 120.500 -0.041 0.000 2.092 282 R HA -0.077 4.263 4.340 0.000 0.000 0.231 282 R C 2.542 178.847 176.300 0.010 0.000 1.119 282 R CA 1.149 57.206 56.100 -0.070 0.000 0.970 282 R CB -0.102 30.042 30.300 -0.260 0.000 0.864 282 R HN 0.199 nan 8.270 nan 0.000 0.440 283 Q N 0.463 120.264 119.800 0.001 0.000 2.119 283 Q HA -0.131 4.209 4.340 0.000 0.000 0.201 283 Q C 1.882 177.920 176.000 0.064 0.000 0.972 283 Q CA 1.187 57.012 55.803 0.036 0.000 0.847 283 Q CB -0.251 28.498 28.738 0.019 0.000 0.903 283 Q HN 0.271 nan 8.270 nan 0.000 0.433 284 L N 0.004 121.254 121.223 0.045 0.000 1.994 284 L HA -0.071 4.269 4.340 0.000 0.000 0.208 284 L C 1.978 178.872 176.870 0.040 0.000 1.071 284 L CA 2.370 57.231 54.840 0.036 0.000 0.745 284 L CB -1.194 40.872 42.059 0.012 0.000 0.892 284 L HN 0.166 nan 8.230 nan 0.000 0.431 285 A N -0.498 122.351 122.820 0.047 0.000 1.948 285 A HA -0.314 4.006 4.320 0.000 0.000 0.220 285 A C 2.479 180.150 177.584 0.144 0.000 1.177 285 A CA 2.235 54.289 52.037 0.028 0.000 0.636 285 A CB -0.730 18.344 19.000 0.123 0.000 0.815 285 A HN 0.574 nan 8.150 nan 0.000 0.449 286 K N -0.601 119.945 120.400 0.244 0.000 2.057 286 K HA -0.121 4.199 4.320 0.000 0.000 0.207 286 K C 2.297 179.060 176.600 0.271 0.000 1.049 286 K CA 1.314 57.790 56.287 0.316 0.000 0.931 286 K CB -0.165 32.465 32.500 0.216 0.000 0.714 286 K HN 0.446 nan 8.250 nan 0.000 0.440 287 R N 0.269 120.890 120.500 0.203 0.000 2.120 287 R HA -0.127 4.213 4.340 0.000 0.000 0.234 287 R C 2.421 178.926 176.300 0.341 0.000 1.123 287 R CA 1.580 57.831 56.100 0.251 0.000 0.975 287 R CB -0.111 30.317 30.300 0.212 0.000 0.866 287 R HN 0.392 nan 8.270 nan 0.000 0.446 288 Q N -0.404 119.498 119.800 0.171 0.000 2.079 288 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 288 Q C 1.826 177.929 176.000 0.172 0.000 0.974 288 Q CA 1.351 57.200 55.803 0.077 0.000 0.840 288 Q CB -0.102 28.543 28.738 -0.154 0.000 0.898 288 Q HN 0.321 nan 8.270 nan 0.000 0.430 289 F N 0.539 120.607 119.950 0.197 0.000 2.171 289 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 289 F C 2.442 178.368 175.800 0.210 0.000 1.090 289 F CA 1.070 59.186 58.000 0.193 0.000 1.293 289 F CB -0.047 39.026 39.000 0.122 0.000 1.013 289 F HN 0.066 nan 8.300 nan 0.000 0.486 290 T N -1.336 113.455 114.554 0.394 0.000 2.788 290 T HA -0.218 4.132 4.350 0.000 0.000 0.268 290 T C 1.426 176.284 174.700 0.263 0.000 1.044 290 T CA 1.417 63.670 62.100 0.256 0.000 1.139 290 T CB -0.441 68.526 68.868 0.165 0.000 0.867 290 T HN 0.317 nan 8.240 nan 0.000 0.454 291 W N 1.195 122.619 121.300 0.206 0.000 2.379 291 W HA 0.141 4.801 4.660 -0.000 0.000 0.307 291 W C 2.072 178.818 176.519 0.377 0.000 1.200 291 W CA 0.371 57.880 57.345 0.273 0.000 1.297 291 W CB -0.674 28.922 29.460 0.228 0.000 1.140 291 W HN 0.172 nan 8.180 nan 0.000 0.507 292 L N 0.453 121.997 121.223 0.534 0.000 2.093 292 L HA -0.189 4.151 4.340 0.000 0.000 0.208 292 L C 2.665 179.861 176.870 0.544 0.000 1.085 292 L CA 1.751 56.879 54.840 0.480 0.000 0.755 292 L CB -0.959 41.350 42.059 0.418 0.000 0.904 292 L HN 0.057 nan 8.230 nan 0.000 0.435 293 R N 0.390 121.147 120.500 0.429 0.000 2.152 293 R HA -0.120 4.220 4.340 0.000 0.000 0.232 293 R C 1.728 178.174 176.300 0.242 0.000 1.117 293 R CA 1.639 57.913 56.100 0.291 0.000 0.981 293 R CB -0.544 29.860 30.300 0.173 0.000 0.870 293 R HN 0.385 nan 8.270 nan 0.000 0.451 294 S N -1.187 114.666 115.700 0.254 0.000 2.582 294 S HA 0.113 4.583 4.470 0.000 0.000 0.234 294 S C -0.314 174.409 174.600 0.205 0.000 0.961 294 S CA -1.088 57.209 58.200 0.162 0.000 0.953 294 S CB -0.047 63.193 63.200 0.067 0.000 0.800 294 S HN 0.386 nan 8.310 nan 0.000 0.471 295 W N 4.107 125.491 121.300 0.141 0.000 2.335 295 W HA 0.518 5.178 4.660 0.000 0.000 0.307 295 W C -0.169 176.400 176.519 0.083 0.000 1.117 295 W CA -0.723 56.701 57.345 0.133 0.000 1.228 295 W CB 1.729 31.291 29.460 0.169 0.000 1.240 295 W HN 0.366 nan 8.180 nan 0.000 0.468 296 S N 4.354 120.038 115.700 -0.027 0.000 2.646 296 S HA 0.280 4.750 4.470 0.000 0.000 0.276 296 S C -0.037 174.578 174.600 0.026 0.000 1.222 296 S CA -0.039 58.089 58.200 -0.120 0.000 1.014 296 S CB 1.196 64.130 63.200 -0.443 0.000 0.991 296 S HN 0.599 nan 8.310 nan 0.000 0.533 297 H N -0.730 118.452 119.070 0.187 0.000 2.880 297 H HA -0.105 4.451 4.556 0.000 0.000 0.304 297 H C -0.993 174.460 175.328 0.208 0.000 1.259 297 H CA 0.526 56.688 56.048 0.189 0.000 1.153 297 H CB -2.197 27.657 29.762 0.152 0.000 1.395 297 H HN 0.567 nan 8.280 nan 0.000 0.420 298 L N 1.031 122.411 121.223 0.262 0.000 2.329 298 L HA 0.352 4.692 4.340 0.000 0.000 0.279 298 L C 0.927 177.789 176.870 -0.014 0.000 1.014 298 L CA -0.603 54.278 54.840 0.069 0.000 0.814 298 L CB 1.881 43.920 42.059 -0.033 0.000 1.257 298 L HN 0.250 nan 8.230 nan 0.000 0.424 299 H N 3.085 121.963 119.070 -0.320 0.000 2.691 299 H HA 0.177 4.733 4.556 0.000 0.000 0.281 299 H C -1.153 173.988 175.328 -0.311 0.000 1.121 299 H CA -0.677 55.134 56.048 -0.395 0.000 1.254 299 H CB 0.473 29.603 29.762 -1.054 0.000 1.390 299 H HN 0.472 nan 8.280 nan 0.000 0.491 300 W N 5.059 126.154 121.300 -0.341 0.000 2.126 300 W HA 0.290 4.950 4.660 -0.000 0.000 0.346 300 W C 0.298 176.697 176.519 -0.200 0.000 1.279 300 W CA -0.198 57.026 57.345 -0.202 0.000 1.259 300 W CB 0.622 30.000 29.460 -0.137 0.000 1.133 300 W HN 0.416 nan 8.180 nan 0.000 0.592 301 M N 1.143 120.869 119.600 0.208 0.000 2.520 301 M HA 0.143 4.623 4.480 0.000 0.000 0.283 301 M C -1.580 174.818 176.300 0.162 0.000 1.237 301 M CA -0.938 54.441 55.300 0.132 0.000 0.885 301 M CB 2.276 34.931 32.600 0.092 0.000 1.727 301 M HN 0.291 nan 8.290 nan 0.000 0.468 302 D N -0.010 120.452 120.400 0.104 0.000 2.232 302 D HA 0.344 4.984 4.640 0.000 0.000 0.242 302 D C 0.338 176.682 176.300 0.072 0.000 1.093 302 D CA 0.013 54.067 54.000 0.089 0.000 0.845 302 D CB 1.433 42.265 40.800 0.053 0.000 1.124 302 D HN 0.504 nan 8.370 nan 0.000 0.467 303 S N 2.592 118.339 115.700 0.077 0.000 2.419 303 S HA -0.094 4.376 4.470 0.000 0.000 0.233 303 S C 1.706 176.330 174.600 0.041 0.000 1.016 303 S CA 0.668 58.902 58.200 0.057 0.000 0.974 303 S CB -0.140 63.099 63.200 0.064 0.000 0.786 303 S HN 0.591 nan 8.310 nan 0.000 0.492 304 L N 0.734 121.980 121.223 0.038 0.000 2.558 304 L HA 0.253 4.593 4.340 0.000 0.000 0.225 304 L C 1.049 177.935 176.870 0.026 0.000 1.128 304 L CA -0.334 54.523 54.840 0.028 0.000 0.868 304 L CB -0.408 41.664 42.059 0.022 0.000 1.006 304 L HN 0.167 nan 8.230 nan 0.000 0.454 305 A N -0.004 122.835 122.820 0.031 0.000 2.425 305 A HA 0.446 4.766 4.320 0.000 0.000 0.249 305 A C 1.208 178.808 177.584 0.028 0.000 1.084 305 A CA 0.359 52.414 52.037 0.030 0.000 0.781 305 A CB 0.555 19.577 19.000 0.038 0.000 1.019 305 A HN 0.288 nan 8.150 nan 0.000 0.490 306 G N 0.179 108.994 108.800 0.025 0.000 3.020 306 G HA2 0.140 4.100 3.960 0.000 0.000 0.217 306 G HA3 0.140 4.100 3.960 0.000 0.000 0.217 306 G C 0.272 175.187 174.900 0.025 0.000 1.144 306 G CA 0.737 45.850 45.100 0.023 0.000 0.760 306 G HN 0.823 nan 8.290 nan 0.000 0.548 307 D N 0.066 120.483 120.400 0.029 0.000 2.755 307 D HA 0.098 4.738 4.640 0.000 0.000 0.257 307 D C 0.633 176.956 176.300 0.040 0.000 1.291 307 D CA -0.555 53.464 54.000 0.032 0.000 0.836 307 D CB -0.277 40.544 40.800 0.033 0.000 1.059 307 D HN -0.073 nan 8.370 nan 0.000 0.486 308 N N 0.590 119.313 118.700 0.038 0.000 2.188 308 N HA -0.098 4.642 4.740 0.000 0.000 0.184 308 N C 1.787 177.321 175.510 0.040 0.000 1.018 308 N CA 0.383 53.459 53.050 0.044 0.000 0.858 308 N CB -0.007 38.502 38.487 0.037 0.000 0.989 308 N HN 0.238 nan 8.380 nan 0.000 0.426 309 L N 2.864 124.104 121.223 0.028 0.000 1.971 309 L HA -0.086 4.254 4.340 0.000 0.000 0.215 309 L C -0.846 176.042 176.870 0.029 0.000 1.072 309 L CA 2.155 57.009 54.840 0.023 0.000 0.758 309 L CB -1.626 40.444 42.059 0.018 0.000 0.889 309 L HN 0.117 nan 8.230 nan 0.000 0.433 310 P HA -0.188 nan 4.420 nan 0.000 0.218 310 P C 1.486 178.813 177.300 0.044 0.000 1.149 310 P CA 1.581 64.701 63.100 0.034 0.000 0.817 310 P CB -0.176 31.543 31.700 0.032 0.000 0.785 311 R N -0.090 120.444 120.500 0.056 0.000 2.096 311 R HA -0.045 4.295 4.340 0.000 0.000 0.235 311 R C 2.514 178.860 176.300 0.076 0.000 1.127 311 R CA 1.586 57.736 56.100 0.083 0.000 0.968 311 R CB -0.791 29.572 30.300 0.106 0.000 0.861 311 R HN 0.172 nan 8.270 nan 0.000 0.440 312 A N 0.926 123.779 122.820 0.055 0.000 1.872 312 A HA -0.060 4.260 4.320 0.000 0.000 0.214 312 A C 2.109 179.712 177.584 0.032 0.000 1.187 312 A CA 0.807 52.863 52.037 0.032 0.000 0.614 312 A CB -0.468 18.551 19.000 0.031 0.000 0.826 312 A HN 0.168 nan 8.150 nan 0.000 0.442 313 L N -0.492 120.748 121.223 0.027 0.000 2.187 313 L HA -0.192 4.148 4.340 0.000 0.000 0.213 313 L C 2.791 179.667 176.870 0.010 0.000 1.100 313 L CA 1.316 56.166 54.840 0.017 0.000 0.765 313 L CB -0.441 41.627 42.059 0.016 0.000 0.904 313 L HN 0.412 nan 8.230 nan 0.000 0.437 314 R N -0.334 120.180 120.500 0.023 0.000 2.093 314 R HA -0.207 4.133 4.340 0.000 0.000 0.224 314 R C 2.278 178.586 176.300 0.013 0.000 1.101 314 R CA 1.405 57.518 56.100 0.022 0.000 0.979 314 R CB -0.613 29.715 30.300 0.047 0.000 0.877 314 R HN 0.301 nan 8.270 nan 0.000 0.441 315 Y N 2.075 122.281 120.300 -0.156 0.000 2.207 315 Y HA -0.186 4.364 4.550 0.000 0.000 0.287 315 Y C 2.118 177.931 175.900 -0.145 0.000 1.156 315 Y CA 1.553 59.508 58.100 -0.242 0.000 1.182 315 Y CB -0.516 37.602 38.460 -0.570 0.000 0.979 315 Y HN 0.001 nan 8.280 nan 0.000 0.521 316 L N 0.102 121.200 121.223 -0.209 0.000 2.082 316 L HA -0.413 3.927 4.340 0.000 0.000 0.223 316 L C 2.402 179.099 176.870 -0.289 0.000 1.086 316 L CA 2.351 57.045 54.840 -0.243 0.000 0.793 316 L CB -0.838 41.160 42.059 -0.101 0.000 0.896 316 L HN 0.188 nan 8.230 nan 0.000 0.441 317 K N -0.661 119.614 120.400 -0.208 0.000 2.097 317 K HA -0.113 4.207 4.320 0.000 0.000 0.205 317 K C 2.079 178.555 176.600 -0.207 0.000 1.050 317 K CA 1.713 57.902 56.287 -0.163 0.000 0.938 317 K CB -0.370 32.073 32.500 -0.094 0.000 0.718 317 K HN 0.354 nan 8.250 nan 0.000 0.442 318 T N 1.385 115.764 114.554 -0.292 0.000 2.665 318 T HA -0.132 4.218 4.350 0.000 0.000 0.268 318 T C 1.695 176.235 174.700 -0.268 0.000 1.035 318 T CA 1.776 63.721 62.100 -0.259 0.000 1.151 318 T CB -0.307 68.401 68.868 -0.267 0.000 0.862 318 T HN 0.190 nan 8.240 nan 0.000 0.438 319 V N -0.631 119.027 119.914 -0.427 0.000 3.490 319 V HA 0.397 4.517 4.120 0.000 0.000 0.315 319 V C 0.346 176.330 176.094 -0.184 0.000 1.284 319 V CA -0.471 61.666 62.300 -0.272 0.000 1.233 319 V CB -1.203 30.441 31.823 -0.298 0.000 1.101 319 V HN 0.380 nan 8.190 nan 0.000 0.425 320 S N 0.571 116.176 115.700 -0.159 0.000 3.866 320 S HA -0.117 4.353 4.470 0.000 0.000 0.427 320 S C -0.277 174.260 174.600 -0.104 0.000 0.891 320 S CA 0.747 58.882 58.200 -0.109 0.000 1.275 320 S CB -1.492 61.658 63.200 -0.083 0.000 0.872 320 S HN 0.749 nan 8.310 nan 0.000 0.562 321 I N 1.459 121.960 120.570 -0.116 0.000 2.529 321 I HA 0.261 4.431 4.170 0.000 0.000 0.284 321 I C -0.625 175.447 176.117 -0.075 0.000 1.088 321 I CA -0.704 60.541 61.300 -0.092 0.000 1.062 321 I CB 1.496 39.432 38.000 -0.107 0.000 1.218 321 I HN 0.120 nan 8.210 nan 0.000 0.442 322 L N 6.096 127.288 121.223 -0.052 0.000 2.312 322 L HA 0.494 4.834 4.340 0.000 0.000 0.287 322 L C 0.690 177.543 176.870 -0.029 0.000 1.091 322 L CA 0.385 55.202 54.840 -0.039 0.000 0.846 322 L CB 0.600 42.641 42.059 -0.031 0.000 1.219 322 L HN 0.686 nan 8.230 nan 0.000 0.439 323 A N 0.000 122.802 122.820 -0.029 0.000 2.254 323 A HA 0.000 4.320 4.320 0.000 0.000 0.244 323 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 323 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486