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 1wur_1_A DATA FIRST_RESID 32 DATA SEQUENCE EVDLERLQAL AAEWLQVIGE DPGREGLLKT PERVAKAWAF LTRGYRQRLE DATA SEQUENCE EVVGGAVFPA EGSEMVVVKG VEFYSMCEHH LLPFFGKVHI GYIPDGKILG DATA SEQUENCE LSKFARIVDM FARRLQVQER LAVQIAEAIQ EVLEPQGVGV VVEGVHLCMM DATA SEQUENCE MRGVEKQHSR TVTSAMLGVF RENQKTREEF LSHLR 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.608 176.600 0.014 0.000 1.382 32 E CA 0.000 56.407 56.400 0.012 0.000 0.976 32 E CB 0.000 29.706 29.700 0.011 0.000 0.812 33 V N 2.599 122.529 119.914 0.026 0.000 2.530 33 V HA 0.106 4.231 4.120 0.008 0.000 0.282 33 V C 0.123 176.232 176.094 0.024 0.000 1.048 33 V CA -0.124 62.194 62.300 0.030 0.000 0.997 33 V CB 1.267 33.124 31.823 0.056 0.000 0.987 33 V HN 0.601 nan 8.190 nan 0.000 0.477 34 D N 4.274 124.683 120.400 0.015 0.000 2.455 34 D HA 0.140 4.785 4.640 0.008 0.000 0.234 34 D C 1.087 177.395 176.300 0.015 0.000 1.224 34 D CA 0.146 54.153 54.000 0.011 0.000 0.999 34 D CB 0.484 41.285 40.800 0.002 0.000 1.072 34 D HN 0.482 nan 8.370 nan 0.000 0.514 35 L N 2.375 123.612 121.223 0.022 0.000 2.079 35 L HA -0.164 4.181 4.340 0.008 0.000 0.210 35 L C 2.158 179.038 176.870 0.017 0.000 1.081 35 L CA 0.842 55.698 54.840 0.027 0.000 0.752 35 L CB -0.194 41.883 42.059 0.030 0.000 0.896 35 L HN 0.312 nan 8.230 nan 0.000 0.433 36 E N 0.039 120.247 120.200 0.013 0.000 2.077 36 E HA -0.234 4.121 4.350 0.008 0.000 0.193 36 E C 2.225 178.828 176.600 0.006 0.000 0.989 36 E CA 1.030 57.436 56.400 0.010 0.000 0.800 36 E CB -0.243 29.462 29.700 0.008 0.000 0.746 36 E HN 0.246 nan 8.360 nan 0.000 0.452 37 R N 1.043 121.544 120.500 0.002 0.000 2.092 37 R HA 0.012 4.357 4.340 0.008 0.000 0.231 37 R C 2.427 178.720 176.300 -0.011 0.000 1.119 37 R CA 0.802 56.901 56.100 -0.003 0.000 0.970 37 R CB -0.716 29.579 30.300 -0.007 0.000 0.864 37 R HN 0.163 nan 8.270 nan 0.000 0.440 38 L N 0.180 121.394 121.223 -0.014 0.000 2.046 38 L HA -0.217 4.128 4.340 0.008 0.000 0.208 38 L C 2.481 179.336 176.870 -0.024 0.000 1.077 38 L CA 1.675 56.494 54.840 -0.035 0.000 0.747 38 L CB -0.474 41.575 42.059 -0.017 0.000 0.896 38 L HN 0.349 nan 8.230 nan 0.000 0.432 39 Q N -0.450 119.350 119.800 0.000 0.000 2.084 39 Q HA -0.203 4.142 4.340 0.008 0.000 0.202 39 Q C 2.420 178.429 176.000 0.015 0.000 0.978 39 Q CA 1.630 57.439 55.803 0.011 0.000 0.844 39 Q CB -0.237 28.511 28.738 0.016 0.000 0.898 39 Q HN 0.565 nan 8.270 nan 0.000 0.426 40 A N 0.866 123.694 122.820 0.013 0.000 1.902 40 A HA -0.157 4.168 4.320 0.008 0.000 0.217 40 A C 2.069 179.672 177.584 0.031 0.000 1.181 40 A CA 1.091 53.141 52.037 0.020 0.000 0.623 40 A CB -0.660 18.349 19.000 0.015 0.000 0.818 40 A HN 0.278 nan 8.150 nan 0.000 0.443 41 L N -0.877 120.358 121.223 0.019 0.000 2.056 41 L HA -0.179 4.166 4.340 0.008 0.000 0.207 41 L C 3.093 180.010 176.870 0.078 0.000 1.078 41 L CA 1.035 55.897 54.840 0.038 0.000 0.749 41 L CB -0.512 41.538 42.059 -0.016 0.000 0.901 41 L HN 0.444 nan 8.230 nan 0.000 0.433 42 A N -0.041 122.794 122.820 0.025 0.000 1.898 42 A HA -0.134 4.191 4.320 0.008 0.000 0.216 42 A C 2.534 180.194 177.584 0.128 0.000 1.181 42 A CA 1.582 53.648 52.037 0.047 0.000 0.620 42 A CB -0.660 18.334 19.000 -0.009 0.000 0.819 42 A HN 0.389 nan 8.150 nan 0.000 0.442 43 A N -0.402 122.469 122.820 0.085 0.000 1.902 43 A HA -0.206 4.119 4.320 0.008 0.000 0.217 43 A C 2.032 179.672 177.584 0.094 0.000 1.181 43 A CA 1.850 53.934 52.037 0.079 0.000 0.623 43 A CB -0.519 18.511 19.000 0.050 0.000 0.818 43 A HN 0.654 nan 8.150 nan 0.000 0.443 44 E N -1.349 118.912 120.200 0.102 0.000 2.152 44 E HA -0.176 4.180 4.350 0.008 0.000 0.192 44 E C 1.851 178.522 176.600 0.119 0.000 0.983 44 E CA 0.658 57.111 56.400 0.088 0.000 0.818 44 E CB -0.231 29.514 29.700 0.076 0.000 0.758 44 E HN 0.811 nan 8.360 nan 0.000 0.467 45 W N 1.259 122.549 121.300 -0.017 0.000 2.335 45 W HA -0.223 4.442 4.660 0.008 0.000 0.311 45 W C 1.657 178.173 176.519 -0.003 0.000 1.213 45 W CA 1.131 58.467 57.345 -0.015 0.000 1.274 45 W CB -0.285 29.160 29.460 -0.025 0.000 1.148 45 W HN 0.137 nan 8.180 nan 0.000 0.498 46 L N 0.624 121.981 121.223 0.224 0.000 2.042 46 L HA -0.321 4.024 4.340 0.008 0.000 0.210 46 L C 2.793 179.677 176.870 0.024 0.000 1.076 46 L CA 2.193 57.107 54.840 0.123 0.000 0.749 46 L CB -1.044 41.085 42.059 0.116 0.000 0.893 46 L HN 0.130 nan 8.230 nan 0.000 0.432 47 Q N -0.597 119.209 119.800 0.010 0.000 2.123 47 Q HA -0.107 4.238 4.340 0.008 0.000 0.199 47 Q C 2.065 178.024 176.000 -0.067 0.000 0.966 47 Q CA 1.396 57.188 55.803 -0.020 0.000 0.845 47 Q CB -0.497 28.236 28.738 -0.007 0.000 0.907 47 Q HN 0.303 nan 8.270 nan 0.000 0.439 48 V N 2.765 122.607 119.914 -0.121 0.000 2.427 48 V HA -0.216 3.909 4.120 0.008 0.000 0.248 48 V C 2.394 178.356 176.094 -0.219 0.000 1.051 48 V CA 1.776 63.963 62.300 -0.189 0.000 1.048 48 V CB -0.763 30.891 31.823 -0.282 0.000 0.666 48 V HN 0.610 nan 8.190 nan 0.000 0.456 49 I N -1.275 119.146 120.570 -0.248 0.000 3.444 49 I HA 0.355 4.530 4.170 0.008 0.000 0.287 49 I C 1.450 177.513 176.117 -0.089 0.000 1.302 49 I CA 1.018 62.204 61.300 -0.191 0.000 1.368 49 I CB -0.451 37.445 38.000 -0.173 0.000 1.048 49 I HN 0.352 nan 8.210 nan 0.000 0.487 50 G N 0.607 109.365 108.800 -0.070 0.000 2.163 50 G HA2 -0.183 3.782 3.960 0.008 0.000 0.213 50 G HA3 -0.183 3.782 3.960 0.008 0.000 0.213 50 G C 0.012 174.902 174.900 -0.016 0.000 0.991 50 G CA -0.195 44.882 45.100 -0.038 0.000 0.653 50 G HN 0.431 nan 8.290 nan 0.000 0.518 51 E N 0.157 120.352 120.200 -0.007 0.000 2.292 51 E HA 0.460 4.815 4.350 0.008 0.000 0.258 51 E C -0.824 175.783 176.600 0.011 0.000 1.115 51 E CA -0.522 55.885 56.400 0.011 0.000 0.929 51 E CB 1.099 30.818 29.700 0.031 0.000 1.161 51 E HN 0.139 nan 8.360 nan 0.000 0.453 52 D N 0.809 121.219 120.400 0.016 0.000 2.454 52 D HA 0.243 4.888 4.640 0.008 0.000 0.225 52 D C -2.048 174.265 176.300 0.022 0.000 1.081 52 D CA -2.236 51.773 54.000 0.015 0.000 0.864 52 D CB 1.243 42.050 40.800 0.012 0.000 1.040 52 D HN -0.075 nan 8.370 nan 0.000 0.517 53 P HA 0.036 nan 4.420 nan 0.000 0.225 53 P C 1.146 178.460 177.300 0.023 0.000 1.148 53 P CA 0.636 63.754 63.100 0.030 0.000 0.779 53 P CB 0.413 32.132 31.700 0.031 0.000 0.780 54 G N -0.295 108.516 108.800 0.018 0.000 2.777 54 G HA2 -0.070 3.895 3.960 0.008 0.000 0.211 54 G HA3 -0.070 3.895 3.960 0.008 0.000 0.211 54 G C 0.533 175.441 174.900 0.013 0.000 1.149 54 G CA -0.301 44.807 45.100 0.014 0.000 0.785 54 G HN 0.318 nan 8.290 nan 0.000 0.536 55 R N 0.583 121.091 120.500 0.014 0.000 2.643 55 R HA 0.280 4.625 4.340 0.008 0.000 0.270 55 R C 1.012 177.320 176.300 0.013 0.000 1.061 55 R CA 0.171 56.279 56.100 0.013 0.000 1.107 55 R CB 0.942 31.250 30.300 0.013 0.000 0.999 55 R HN 0.178 nan 8.270 nan 0.000 0.460 56 E N 2.487 122.693 120.200 0.010 0.000 2.113 56 E HA -0.270 4.085 4.350 0.008 0.000 0.210 56 E C 1.698 178.304 176.600 0.010 0.000 1.040 56 E CA 2.302 58.707 56.400 0.009 0.000 0.847 56 E CB -0.489 29.214 29.700 0.006 0.000 0.755 56 E HN 0.940 nan 8.360 nan 0.000 0.459 57 G N -0.120 108.686 108.800 0.011 0.000 2.509 57 G HA2 -0.128 3.837 3.960 0.008 0.000 0.218 57 G HA3 -0.128 3.837 3.960 0.008 0.000 0.218 57 G C 1.347 176.258 174.900 0.018 0.000 1.124 57 G CA 0.371 45.479 45.100 0.013 0.000 0.776 57 G HN 0.238 nan 8.290 nan 0.000 0.547 58 L N -0.236 121.000 121.223 0.022 0.000 2.664 58 L HA 0.332 4.677 4.340 0.008 0.000 0.233 58 L C 2.349 179.235 176.870 0.027 0.000 1.113 58 L CA -0.201 54.656 54.840 0.029 0.000 0.896 58 L CB 0.071 42.152 42.059 0.036 0.000 1.163 58 L HN 0.128 nan 8.230 nan 0.000 0.497 59 L N 0.165 121.400 121.223 0.020 0.000 2.043 59 L HA -0.221 4.124 4.340 0.008 0.000 0.212 59 L C 2.167 179.048 176.870 0.017 0.000 1.075 59 L CA 1.380 56.231 54.840 0.018 0.000 0.752 59 L CB -0.326 41.740 42.059 0.012 0.000 0.891 59 L HN 0.245 nan 8.230 nan 0.000 0.432 60 K N -0.956 119.453 120.400 0.015 0.000 2.404 60 K HA 0.090 4.415 4.320 0.008 0.000 0.194 60 K C 1.868 178.479 176.600 0.018 0.000 1.023 60 K CA 0.365 56.660 56.287 0.013 0.000 1.094 60 K CB 0.082 32.586 32.500 0.006 0.000 0.841 60 K HN 0.252 nan 8.250 nan 0.000 0.523 61 T N 1.956 116.525 114.554 0.025 0.000 2.684 61 T HA -0.095 4.260 4.350 0.008 0.000 0.267 61 T C -1.011 173.712 174.700 0.040 0.000 1.036 61 T CA 1.286 63.407 62.100 0.034 0.000 1.148 61 T CB -0.836 68.059 68.868 0.045 0.000 0.863 61 T HN 0.122 nan 8.240 nan 0.000 0.436 62 P HA -0.094 nan 4.420 nan 0.000 0.216 62 P C 1.464 178.784 177.300 0.033 0.000 1.153 62 P CA 1.108 64.229 63.100 0.036 0.000 0.858 62 P CB -0.001 31.719 31.700 0.034 0.000 0.789 63 E N -0.278 119.939 120.200 0.028 0.000 2.047 63 E HA -0.197 4.158 4.350 0.008 0.000 0.191 63 E C 2.102 178.720 176.600 0.030 0.000 0.987 63 E CA 0.955 57.370 56.400 0.025 0.000 0.799 63 E CB -0.117 29.593 29.700 0.016 0.000 0.752 63 E HN 0.075 nan 8.360 nan 0.000 0.449 64 R N 0.011 120.527 120.500 0.026 0.000 2.081 64 R HA -0.113 4.233 4.340 0.008 0.000 0.235 64 R C 2.491 178.823 176.300 0.052 0.000 1.131 64 R CA 1.430 57.543 56.100 0.022 0.000 0.960 64 R CB -0.278 30.028 30.300 0.010 0.000 0.856 64 R HN 0.129 nan 8.270 nan 0.000 0.436 65 V N 1.051 121.012 119.914 0.078 0.000 2.343 65 V HA -0.251 3.874 4.120 0.008 0.000 0.247 65 V C 2.470 178.688 176.094 0.207 0.000 1.051 65 V CA 1.959 64.351 62.300 0.154 0.000 1.036 65 V CB -0.773 31.114 31.823 0.107 0.000 0.654 65 V HN 0.413 nan 8.190 nan 0.000 0.451 66 A N 0.003 122.892 122.820 0.115 0.000 1.883 66 A HA -0.262 4.063 4.320 0.008 0.000 0.217 66 A C 2.300 179.967 177.584 0.139 0.000 1.186 66 A CA 2.152 54.254 52.037 0.109 0.000 0.624 66 A CB -0.464 18.570 19.000 0.056 0.000 0.822 66 A HN 0.559 nan 8.150 nan 0.000 0.444 67 K N -0.381 120.077 120.400 0.097 0.000 2.097 67 K HA -0.018 4.308 4.320 0.008 0.000 0.205 67 K C 2.325 178.987 176.600 0.102 0.000 1.050 67 K CA 1.011 57.347 56.287 0.081 0.000 0.938 67 K CB -0.330 32.189 32.500 0.032 0.000 0.718 67 K HN 0.444 nan 8.250 nan 0.000 0.442 68 A N 0.816 123.689 122.820 0.089 0.000 1.877 68 A HA -0.172 4.153 4.320 0.008 0.000 0.216 68 A C 1.771 179.378 177.584 0.037 0.000 1.186 68 A CA 1.265 53.320 52.037 0.031 0.000 0.620 68 A CB -0.902 18.087 19.000 -0.019 0.000 0.822 68 A HN 0.428 nan 8.150 nan 0.000 0.443 69 W N -0.377 120.949 121.300 0.043 0.000 2.425 69 W HA 0.085 4.751 4.660 0.010 0.000 0.277 69 W C 2.681 179.235 176.519 0.058 0.000 1.231 69 W CA 1.182 58.551 57.345 0.040 0.000 1.248 69 W CB -0.114 29.346 29.460 0.000 0.000 1.117 69 W HN 0.402 nan 8.180 nan 0.000 0.568 70 A N -0.583 122.384 122.820 0.245 0.000 1.930 70 A HA -0.189 4.136 4.320 0.008 0.000 0.217 70 A C 1.777 179.439 177.584 0.130 0.000 1.175 70 A CA 1.410 53.549 52.037 0.170 0.000 0.627 70 A CB -1.160 17.921 19.000 0.136 0.000 0.815 70 A HN 0.337 nan 8.150 nan 0.000 0.443 71 F N 0.587 120.529 119.950 -0.013 0.000 2.113 71 F HA -0.031 4.500 4.527 0.007 0.000 0.297 71 F C 1.756 177.496 175.800 -0.101 0.000 1.103 71 F CA 1.440 59.403 58.000 -0.062 0.000 1.248 71 F CB -0.185 38.762 39.000 -0.088 0.000 0.999 71 F HN 0.104 nan 8.300 nan 0.000 0.475 72 L N -0.027 121.147 121.223 -0.083 0.000 2.456 72 L HA -0.114 4.231 4.340 0.008 0.000 0.224 72 L C 1.602 178.340 176.870 -0.221 0.000 1.148 72 L CA 1.521 56.208 54.840 -0.255 0.000 0.825 72 L CB -0.967 40.827 42.059 -0.441 0.000 0.937 72 L HN 0.372 nan 8.230 nan 0.000 0.450 73 T N -4.468 110.035 114.554 -0.085 0.000 3.132 73 T HA 0.080 4.435 4.350 0.008 0.000 0.274 73 T C 1.605 176.301 174.700 -0.007 0.000 1.011 73 T CA -0.545 61.576 62.100 0.034 0.000 0.899 73 T CB 0.014 69.075 68.868 0.322 0.000 1.089 73 T HN 0.342 nan 8.240 nan 0.000 0.543 74 R N 1.288 121.691 120.500 -0.162 0.000 2.193 74 R HA 0.072 4.417 4.340 0.008 0.000 0.229 74 R C 2.237 178.421 176.300 -0.192 0.000 1.110 74 R CA 1.433 57.437 56.100 -0.161 0.000 0.988 74 R CB -1.163 28.980 30.300 -0.262 0.000 0.871 74 R HN 0.352 nan 8.270 nan 0.000 0.458 75 G N 0.473 109.091 108.800 -0.303 0.000 2.448 75 G HA2 -0.256 3.709 3.960 0.008 0.000 0.219 75 G HA3 -0.256 3.709 3.960 0.008 0.000 0.219 75 G C 0.661 175.367 174.900 -0.324 0.000 1.127 75 G CA 0.452 45.330 45.100 -0.370 0.000 0.766 75 G HN 0.336 nan 8.290 nan 0.000 0.552 76 Y N 0.574 120.787 120.300 -0.146 0.000 2.293 76 Y HA 0.022 4.578 4.550 0.009 0.000 0.291 76 Y C 2.768 178.605 175.900 -0.105 0.000 1.137 76 Y CA 0.990 59.026 58.100 -0.106 0.000 1.202 76 Y CB 0.005 38.434 38.460 -0.051 0.000 0.990 76 Y HN 0.091 nan 8.280 nan 0.000 0.537 77 R N 0.243 120.776 120.500 0.055 0.000 2.356 77 R HA 0.093 4.438 4.340 0.008 0.000 0.234 77 R C 0.011 176.280 176.300 -0.052 0.000 0.929 77 R CA 0.025 56.127 56.100 0.004 0.000 1.084 77 R CB 0.005 30.312 30.300 0.011 0.000 1.105 77 R HN 0.380 nan 8.270 nan 0.000 0.515 78 Q N 0.621 120.358 119.800 -0.105 0.000 2.214 78 Q HA 0.361 4.706 4.340 0.008 0.000 0.251 78 Q C -0.427 175.495 176.000 -0.130 0.000 0.936 78 Q CA -0.571 55.153 55.803 -0.131 0.000 0.894 78 Q CB 1.866 30.490 28.738 -0.190 0.000 1.252 78 Q HN 0.000 nan 8.270 nan 0.000 0.448 79 R N 1.355 121.791 120.500 -0.106 0.000 2.387 79 R HA 0.159 4.504 4.340 0.008 0.000 0.314 79 R C 0.586 176.830 176.300 -0.092 0.000 0.958 79 R CA -0.459 55.590 56.100 -0.085 0.000 0.846 79 R CB 1.127 31.392 30.300 -0.058 0.000 1.147 79 R HN 0.525 nan 8.270 nan 0.000 0.447 80 L N 3.073 124.248 121.223 -0.080 0.000 2.081 80 L HA -0.209 4.136 4.340 0.008 0.000 0.212 80 L C 2.033 178.862 176.870 -0.068 0.000 1.080 80 L CA 2.003 56.806 54.840 -0.063 0.000 0.754 80 L CB -0.364 41.690 42.059 -0.009 0.000 0.893 80 L HN 0.731 nan 8.230 nan 0.000 0.433 81 E N -0.714 119.450 120.200 -0.061 0.000 2.077 81 E HA -0.243 4.112 4.350 0.008 0.000 0.193 81 E C 1.970 178.528 176.600 -0.070 0.000 0.989 81 E CA 1.512 57.873 56.400 -0.064 0.000 0.800 81 E CB -0.064 29.606 29.700 -0.051 0.000 0.746 81 E HN 0.663 nan 8.360 nan 0.000 0.452 82 E N -0.252 119.909 120.200 -0.065 0.000 2.107 82 E HA -0.122 4.233 4.350 0.008 0.000 0.191 82 E C 2.181 178.738 176.600 -0.071 0.000 0.982 82 E CA 0.928 57.291 56.400 -0.062 0.000 0.809 82 E CB 0.208 29.875 29.700 -0.056 0.000 0.756 82 E HN 0.137 nan 8.360 nan 0.000 0.459 83 V N 0.974 120.838 119.914 -0.083 0.000 2.343 83 V HA -0.213 3.912 4.120 0.008 0.000 0.247 83 V C 2.259 178.294 176.094 -0.098 0.000 1.051 83 V CA 1.273 63.519 62.300 -0.090 0.000 1.036 83 V CB -0.197 31.564 31.823 -0.105 0.000 0.654 83 V HN 0.136 nan 8.190 nan 0.000 0.451 84 V N 0.159 120.005 119.914 -0.114 0.000 2.548 84 V HA 0.065 4.190 4.120 0.008 0.000 0.249 84 V C 1.984 177.997 176.094 -0.135 0.000 1.055 84 V CA 1.445 63.655 62.300 -0.149 0.000 1.065 84 V CB -1.093 30.629 31.823 -0.168 0.000 0.681 84 V HN 0.758 nan 8.190 nan 0.000 0.462 85 G N -0.021 108.717 108.800 -0.104 0.000 2.258 85 G HA2 -0.137 3.828 3.960 0.008 0.000 0.274 85 G HA3 -0.137 3.828 3.960 0.008 0.000 0.274 85 G C 1.024 175.863 174.900 -0.101 0.000 1.021 85 G CA 0.542 45.591 45.100 -0.084 0.000 0.798 85 G HN 1.668 nan 8.290 nan 0.000 0.507 86 G N -1.533 107.188 108.800 -0.132 0.000 2.187 86 G HA2 0.092 4.057 3.960 0.008 0.000 0.261 86 G HA3 0.092 4.057 3.960 0.008 0.000 0.261 86 G C 0.855 175.604 174.900 -0.252 0.000 1.000 86 G CA 1.268 46.274 45.100 -0.156 0.000 0.718 86 G HN 2.303 nan 8.290 nan 0.000 0.519 87 A N -0.017 122.618 122.820 -0.308 0.000 3.077 87 A HA 0.617 4.942 4.320 0.008 0.000 0.255 87 A C 0.480 177.503 177.584 -0.935 0.000 1.728 87 A CA 0.289 52.000 52.037 -0.542 0.000 1.383 87 A CB 0.110 18.959 19.000 -0.252 0.000 1.097 87 A HN 0.987 nan 8.150 nan 0.000 0.634 88 V N 1.489 120.872 119.914 -0.885 0.000 2.448 88 V HA 0.606 4.731 4.120 0.008 0.000 0.295 88 V C -0.697 174.976 176.094 -0.700 0.000 1.025 88 V CA -0.401 61.493 62.300 -0.677 0.000 0.859 88 V CB 0.887 32.515 31.823 -0.326 0.000 0.988 88 V HN 0.527 nan 8.190 nan 0.000 0.431 89 F N 4.265 124.219 119.950 0.006 0.000 2.598 89 F HA 0.695 5.227 4.527 0.008 0.000 0.327 89 F C -2.433 173.386 175.800 0.031 0.000 1.057 89 F CA -3.178 54.833 58.000 0.018 0.000 0.957 89 F CB 1.054 40.070 39.000 0.025 0.000 1.278 89 F HN 0.245 nan 8.300 nan 0.000 0.484 90 P HA 0.220 nan 4.420 nan 0.000 0.271 90 P C -0.874 176.509 177.300 0.138 0.000 1.216 90 P CA -0.201 62.982 63.100 0.137 0.000 0.771 90 P CB 0.514 32.276 31.700 0.103 0.000 0.864 91 A N 3.311 126.198 122.820 0.110 0.000 2.498 91 A HA 0.038 4.363 4.320 0.008 0.000 0.239 91 A C 1.187 178.812 177.584 0.068 0.000 1.068 91 A CA 0.262 52.357 52.037 0.098 0.000 0.766 91 A CB 0.008 19.055 19.000 0.079 0.000 1.003 91 A HN 0.537 nan 8.150 nan 0.000 0.497 92 E N 0.917 121.150 120.200 0.055 0.000 2.364 92 E HA 0.190 4.545 4.350 0.008 0.000 0.196 92 E C 0.920 177.532 176.600 0.020 0.000 0.990 92 E CA 1.020 57.440 56.400 0.033 0.000 0.886 92 E CB 0.632 30.347 29.700 0.026 0.000 0.866 92 E HN 0.833 nan 8.360 nan 0.000 0.493 93 G N 0.154 108.964 108.800 0.017 0.000 2.682 93 G HA2 0.243 4.208 3.960 0.008 0.000 0.303 93 G HA3 0.243 4.208 3.960 0.008 0.000 0.303 93 G C -0.006 174.894 174.900 0.001 0.000 1.341 93 G CA 0.132 45.236 45.100 0.006 0.000 0.784 93 G HN 0.008 nan 8.290 nan 0.000 0.497 94 S N -0.996 114.701 115.700 -0.004 0.000 2.539 94 S HA 0.286 4.761 4.470 0.008 0.000 0.221 94 S C 0.221 174.809 174.600 -0.020 0.000 0.987 94 S CA -0.080 58.116 58.200 -0.006 0.000 0.929 94 S CB 0.324 63.526 63.200 0.003 0.000 0.832 94 S HN 0.406 nan 8.310 nan 0.000 0.492 95 E N 1.644 121.826 120.200 -0.029 0.000 2.345 95 E HA 0.206 4.561 4.350 0.008 0.000 0.259 95 E C -0.112 176.442 176.600 -0.077 0.000 1.117 95 E CA -0.431 55.949 56.400 -0.034 0.000 0.913 95 E CB 0.541 30.230 29.700 -0.019 0.000 1.057 95 E HN 0.434 nan 8.360 nan 0.000 0.432 96 M N 1.413 120.983 119.600 -0.050 0.000 2.249 96 M HA 0.033 4.518 4.480 0.008 0.000 0.340 96 M C -0.923 175.286 176.300 -0.152 0.000 1.166 96 M CA 0.060 55.318 55.300 -0.070 0.000 1.115 96 M CB 0.421 33.051 32.600 0.050 0.000 1.606 96 M HN 0.073 nan 8.290 nan 0.000 0.448 97 V N 5.819 125.559 119.914 -0.291 0.000 2.459 97 V HA 0.494 4.619 4.120 0.008 0.000 0.295 97 V C -0.643 175.366 176.094 -0.141 0.000 1.029 97 V CA -0.732 61.422 62.300 -0.243 0.000 0.874 97 V CB 1.750 33.372 31.823 -0.336 0.000 0.985 97 V HN 0.688 nan 8.190 nan 0.000 0.438 98 V N 5.460 125.322 119.914 -0.085 0.000 2.407 98 V HA 0.427 4.552 4.120 0.008 0.000 0.291 98 V C -0.334 175.748 176.094 -0.020 0.000 1.018 98 V CA -0.592 61.706 62.300 -0.002 0.000 0.842 98 V CB 1.977 33.826 31.823 0.043 0.000 0.996 98 V HN 0.588 nan 8.190 nan 0.000 0.426 99 V N 6.629 126.506 119.914 -0.061 0.000 2.294 99 V HA 0.409 4.534 4.120 0.008 0.000 0.272 99 V C 0.279 176.408 176.094 0.058 0.000 1.027 99 V CA -0.679 61.587 62.300 -0.057 0.000 0.823 99 V CB 1.044 32.726 31.823 -0.234 0.000 1.030 99 V HN 0.958 nan 8.190 nan 0.000 0.457 100 K N 2.503 122.978 120.400 0.125 0.000 2.211 100 K HA 0.799 5.124 4.320 0.008 0.000 0.237 100 K C 0.725 177.476 176.600 0.252 0.000 1.002 100 K CA -0.239 56.217 56.287 0.280 0.000 0.885 100 K CB 1.657 34.293 32.500 0.226 0.000 1.136 100 K HN 0.793 nan 8.250 nan 0.000 0.448 101 G N 0.024 109.048 108.800 0.373 0.000 2.221 101 G HA2 -0.217 3.748 3.960 0.008 0.000 0.265 101 G HA3 -0.217 3.748 3.960 0.008 0.000 0.265 101 G C -0.191 174.758 174.900 0.082 0.000 1.041 101 G CA 0.084 45.294 45.100 0.184 0.000 0.807 101 G HN 0.378 nan 8.290 nan 0.000 0.502 102 V N 2.574 122.514 119.914 0.044 0.000 2.381 102 V HA 0.262 4.387 4.120 0.008 0.000 0.257 102 V C 1.091 177.228 176.094 0.073 0.000 1.057 102 V CA -0.237 62.101 62.300 0.065 0.000 1.013 102 V CB 0.710 32.576 31.823 0.072 0.000 1.069 102 V HN 0.610 nan 8.190 nan 0.000 0.484 103 E N 6.118 126.358 120.200 0.067 0.000 2.415 103 E HA 0.209 4.565 4.350 0.008 0.000 0.262 103 E C -0.717 175.924 176.600 0.068 0.000 1.038 103 E CA -0.169 56.242 56.400 0.017 0.000 0.921 103 E CB 1.141 30.834 29.700 -0.013 0.000 0.950 103 E HN 0.529 nan 8.360 nan 0.000 0.438 104 F N 0.426 120.246 119.950 -0.216 0.000 2.626 104 F HA 0.686 5.218 4.527 0.008 0.000 0.311 104 F C -1.944 173.601 175.800 -0.425 0.000 1.088 104 F CA -1.325 56.564 58.000 -0.186 0.000 0.949 104 F CB 1.335 40.246 39.000 -0.148 0.000 1.322 104 F HN 0.294 nan 8.300 nan 0.000 0.461 105 Y N 0.890 121.077 120.300 -0.188 0.000 2.421 105 Y HA 0.643 5.198 4.550 0.008 0.000 0.339 105 Y C -0.006 175.764 175.900 -0.217 0.000 0.996 105 Y CA -0.701 57.206 58.100 -0.322 0.000 1.046 105 Y CB 2.239 40.549 38.460 -0.250 0.000 1.226 105 Y HN 0.977 nan 8.280 nan 0.000 0.445 106 S N 2.396 117.918 115.700 -0.296 0.000 2.794 106 S HA 0.766 5.241 4.470 0.008 0.000 0.299 106 S C -1.673 172.743 174.600 -0.306 0.000 1.179 106 S CA -0.712 57.249 58.200 -0.398 0.000 0.838 106 S CB 1.239 64.001 63.200 -0.729 0.000 1.206 106 S HN 0.510 nan 8.310 nan 0.000 0.523 107 M N 2.474 122.028 119.600 -0.077 0.000 2.259 107 M HA 0.327 4.812 4.480 0.008 0.000 0.304 107 M C -0.489 176.069 176.300 0.430 0.000 1.019 107 M CA -0.539 54.863 55.300 0.170 0.000 0.922 107 M CB 0.601 33.253 32.600 0.087 0.000 1.600 107 M HN 0.925 nan 8.290 nan 0.000 0.433 108 C N 2.386 122.017 119.300 0.551 0.000 2.632 108 C HA 0.213 4.678 4.460 0.008 0.000 0.415 108 C C 1.534 176.662 174.990 0.231 0.000 1.332 108 C CA -0.388 58.864 59.018 0.391 0.000 1.874 108 C CB -0.589 27.341 27.740 0.315 0.000 2.596 108 C HN 1.051 nan 8.230 nan 0.000 0.590 109 E N 1.351 121.590 120.200 0.064 0.000 2.338 109 E HA -0.224 4.131 4.350 0.008 0.000 0.197 109 E C 1.136 177.762 176.600 0.044 0.000 1.007 109 E CA 1.561 57.988 56.400 0.045 0.000 0.849 109 E CB -0.438 29.259 29.700 -0.004 0.000 0.774 109 E HN 0.979 nan 8.360 nan 0.000 0.506 110 H N -0.733 118.387 119.070 0.084 0.000 2.436 110 H HA 0.063 4.624 4.556 0.008 0.000 0.294 110 H C 0.867 176.014 175.328 -0.301 0.000 1.048 110 H CA 1.352 57.332 56.048 -0.114 0.000 1.353 110 H CB 0.210 29.877 29.762 -0.159 0.000 1.414 110 H HN 0.339 nan 8.280 nan 0.000 0.536 111 H N -0.971 118.249 119.070 0.251 0.000 3.360 111 H HA 0.263 4.824 4.556 0.009 0.000 0.262 111 H C 0.087 175.543 175.328 0.214 0.000 1.149 111 H CA -0.099 56.075 56.048 0.211 0.000 1.181 111 H CB 0.942 30.824 29.762 0.200 0.000 1.564 111 H HN -0.002 nan 8.280 nan 0.000 0.565 112 L N 0.944 122.369 121.223 0.336 0.000 3.717 112 L HA -0.229 4.116 4.340 0.008 0.000 0.414 112 L C -1.047 176.053 176.870 0.382 0.000 1.228 112 L CA 0.383 55.447 54.840 0.374 0.000 0.918 112 L CB -1.757 40.481 42.059 0.298 0.000 1.865 112 L HN 0.261 nan 8.230 nan 0.000 0.922 113 L N -0.449 120.982 121.223 0.347 0.000 2.354 113 L HA 0.632 4.977 4.340 0.008 0.000 0.269 113 L C -2.083 174.957 176.870 0.283 0.000 1.005 113 L CA -1.937 53.073 54.840 0.284 0.000 0.819 113 L CB 2.018 44.225 42.059 0.248 0.000 1.311 113 L HN -0.246 nan 8.230 nan 0.000 0.423 114 P HA 0.097 nan 4.420 nan 0.000 0.268 114 P C -1.293 176.208 177.300 0.335 0.000 1.205 114 P CA 0.123 63.354 63.100 0.219 0.000 0.771 114 P CB 0.288 32.085 31.700 0.161 0.000 0.858 115 F N 2.502 122.507 119.950 0.092 0.000 2.556 115 F HA 0.833 5.364 4.527 0.007 0.000 0.314 115 F C -1.332 174.379 175.800 -0.149 0.000 1.106 115 F CA -1.421 56.474 58.000 -0.175 0.000 0.911 115 F CB 1.239 39.878 39.000 -0.602 0.000 1.190 115 F HN 0.278 nan 8.300 nan 0.000 0.448 116 F N 0.647 120.308 119.950 -0.481 0.000 2.711 116 F HA 1.030 5.561 4.527 0.005 0.000 0.313 116 F C -0.159 175.069 175.800 -0.952 0.000 1.141 116 F CA -0.830 56.478 58.000 -1.153 0.000 0.941 116 F CB 1.458 39.838 39.000 -1.032 0.000 1.349 116 F HN 1.038 nan 8.300 nan 0.000 0.464 117 G N 1.010 109.113 108.800 -1.161 0.000 2.600 117 G HA2 0.403 4.368 3.960 0.008 0.000 0.103 117 G HA3 0.403 4.368 3.960 0.008 0.000 0.103 117 G C -1.967 172.808 174.900 -0.209 0.000 1.090 117 G CA -0.930 43.899 45.100 -0.452 0.000 1.090 117 G HN 0.716 nan 8.290 nan 0.000 0.500 118 K N -0.633 119.842 120.400 0.126 0.000 2.477 118 K HA 0.705 5.030 4.320 0.008 0.000 0.255 118 K C -1.465 175.094 176.600 -0.068 0.000 0.952 118 K CA -0.750 55.577 56.287 0.067 0.000 0.826 118 K CB 3.188 35.644 32.500 -0.073 0.000 1.331 118 K HN 0.326 nan 8.250 nan 0.000 0.437 119 V N 2.447 122.248 119.914 -0.187 0.000 2.495 119 V HA 0.342 4.467 4.120 0.008 0.000 0.298 119 V C -0.813 175.068 176.094 -0.355 0.000 1.031 119 V CA -0.881 61.254 62.300 -0.275 0.000 0.871 119 V CB 1.499 33.234 31.823 -0.147 0.000 0.988 119 V HN 0.690 nan 8.190 nan 0.000 0.432 120 H N 4.845 123.966 119.070 0.085 0.000 2.505 120 H HA 0.633 5.193 4.556 0.007 0.000 0.338 120 H C -0.815 174.638 175.328 0.207 0.000 1.057 120 H CA -0.510 55.612 56.048 0.124 0.000 1.202 120 H CB 2.161 31.982 29.762 0.098 0.000 1.466 120 H HN 0.469 nan 8.280 nan 0.000 0.499 121 I N 1.558 122.255 120.570 0.213 0.000 2.509 121 I HA 0.498 4.673 4.170 0.008 0.000 0.293 121 I C 0.423 176.492 176.117 -0.080 0.000 1.020 121 I CA -0.693 60.609 61.300 0.004 0.000 1.088 121 I CB 2.432 40.270 38.000 -0.270 0.000 1.267 121 I HN 0.598 nan 8.210 nan 0.000 0.430 122 G N 4.986 113.500 108.800 -0.477 0.000 2.662 122 G HA2 0.711 4.676 3.960 0.008 0.000 0.302 122 G HA3 0.711 4.676 3.960 0.008 0.000 0.302 122 G C -1.771 172.753 174.900 -0.627 0.000 1.389 122 G CA -0.458 44.292 45.100 -0.584 0.000 0.998 122 G HN 0.650 nan 8.290 nan 0.000 0.502 123 Y N -0.302 119.756 120.300 -0.403 0.000 2.624 123 Y HA 0.766 5.320 4.550 0.008 0.000 0.334 123 Y C -1.572 174.348 175.900 0.034 0.000 1.155 123 Y CA -1.701 56.176 58.100 -0.372 0.000 1.046 123 Y CB 1.494 39.786 38.460 -0.279 0.000 1.316 123 Y HN 0.445 nan 8.280 nan 0.000 0.457 124 I N 3.773 124.389 120.570 0.077 0.000 2.382 124 I HA 0.420 4.595 4.170 0.008 0.000 0.286 124 I C -2.546 173.612 176.117 0.068 0.000 1.002 124 I CA -2.407 58.900 61.300 0.011 0.000 1.135 124 I CB 2.048 40.140 38.000 0.154 0.000 1.288 124 I HN 0.398 nan 8.210 nan 0.000 0.448 125 P HA 0.050 nan 4.420 nan 0.000 0.270 125 P C -0.794 176.568 177.300 0.102 0.000 1.223 125 P CA -0.036 63.147 63.100 0.139 0.000 0.785 125 P CB 0.607 32.361 31.700 0.091 0.000 0.923 126 D N 0.382 120.847 120.400 0.108 0.000 2.656 126 D HA 0.348 4.993 4.640 0.008 0.000 0.303 126 D C 0.991 177.328 176.300 0.063 0.000 1.199 126 D CA 0.090 54.133 54.000 0.071 0.000 0.797 126 D CB -0.867 39.970 40.800 0.062 0.000 1.170 126 D HN 0.531 nan 8.370 nan 0.000 0.509 127 G N 1.761 110.600 108.800 0.065 0.000 2.241 127 G HA2 -0.260 3.705 3.960 0.008 0.000 0.244 127 G HA3 -0.260 3.705 3.960 0.008 0.000 0.244 127 G C 0.243 175.186 174.900 0.073 0.000 0.998 127 G CA 0.205 45.340 45.100 0.058 0.000 0.621 127 G HN 0.442 nan 8.290 nan 0.000 0.519 128 K N 0.413 120.869 120.400 0.093 0.000 2.468 128 K HA 0.714 5.039 4.320 0.008 0.000 0.252 128 K C 0.050 176.758 176.600 0.180 0.000 0.932 128 K CA -0.623 55.724 56.287 0.099 0.000 0.794 128 K CB 2.280 34.801 32.500 0.035 0.000 1.241 128 K HN 0.524 nan 8.250 nan 0.000 0.428 129 I N -0.439 120.252 120.570 0.202 0.000 2.797 129 I HA 0.605 4.780 4.170 0.008 0.000 0.307 129 I C -1.092 175.124 176.117 0.166 0.000 1.033 129 I CA -1.407 60.090 61.300 0.329 0.000 1.071 129 I CB 1.399 39.613 38.000 0.357 0.000 1.255 129 I HN 0.365 nan 8.210 nan 0.000 0.445 130 L N 2.965 124.268 121.223 0.133 0.000 2.334 130 L HA 0.729 5.074 4.340 0.008 0.000 0.275 130 L C 0.567 177.458 176.870 0.035 0.000 1.036 130 L CA 0.120 54.864 54.840 -0.160 0.000 0.807 130 L CB 1.610 43.292 42.059 -0.628 0.000 1.231 130 L HN 0.843 nan 8.230 nan 0.000 0.438 131 G N 4.350 113.134 108.800 -0.026 0.000 2.305 131 G HA2 0.159 4.124 3.960 0.008 0.000 0.243 131 G HA3 0.159 4.124 3.960 0.008 0.000 0.243 131 G C 0.937 175.914 174.900 0.128 0.000 1.288 131 G CA -0.268 44.970 45.100 0.230 0.000 0.901 131 G HN 0.859 nan 8.290 nan 0.000 0.516 132 L N 2.517 123.898 121.223 0.263 0.000 2.051 132 L HA -0.241 4.104 4.340 0.008 0.000 0.214 132 L C 3.204 180.246 176.870 0.287 0.000 1.076 132 L CA 2.018 57.073 54.840 0.358 0.000 0.758 132 L CB -0.540 41.676 42.059 0.262 0.000 0.890 132 L HN 0.737 nan 8.230 nan 0.000 0.433 133 S N -0.758 115.036 115.700 0.157 0.000 2.419 133 S HA -0.132 4.343 4.470 0.008 0.000 0.233 133 S C 1.869 176.502 174.600 0.055 0.000 1.016 133 S CA 0.609 58.874 58.200 0.109 0.000 0.974 133 S CB -0.214 63.031 63.200 0.076 0.000 0.786 133 S HN 0.300 nan 8.310 nan 0.000 0.492 134 K N 0.828 121.203 120.400 -0.041 0.000 2.283 134 K HA 0.094 4.420 4.320 0.008 0.000 0.202 134 K C 1.397 177.896 176.600 -0.169 0.000 1.048 134 K CA 0.672 56.867 56.287 -0.153 0.000 0.948 134 K CB -0.781 31.554 32.500 -0.276 0.000 0.742 134 K HN 0.504 nan 8.250 nan 0.000 0.458 135 F N 1.287 121.230 119.950 -0.012 0.000 2.186 135 F HA -0.112 4.421 4.527 0.010 0.000 0.299 135 F C 2.450 178.252 175.800 0.003 0.000 1.090 135 F CA 1.120 59.109 58.000 -0.018 0.000 1.307 135 F CB -0.723 38.275 39.000 -0.004 0.000 1.019 135 F HN 0.003 nan 8.300 nan 0.000 0.489 136 A N 0.100 123.038 122.820 0.197 0.000 1.898 136 A HA -0.147 4.178 4.320 0.008 0.000 0.216 136 A C 2.303 179.931 177.584 0.073 0.000 1.181 136 A CA 1.283 53.396 52.037 0.127 0.000 0.620 136 A CB -0.572 18.496 19.000 0.113 0.000 0.819 136 A HN 0.289 nan 8.150 nan 0.000 0.442 137 R N -0.573 119.949 120.500 0.037 0.000 2.092 137 R HA 0.002 4.347 4.340 0.008 0.000 0.231 137 R C 1.907 178.197 176.300 -0.017 0.000 1.119 137 R CA 1.437 57.532 56.100 -0.007 0.000 0.970 137 R CB -0.427 29.853 30.300 -0.034 0.000 0.864 137 R HN 0.559 nan 8.270 nan 0.000 0.440 138 I N 0.121 120.699 120.570 0.014 0.000 2.252 138 I HA -0.235 3.941 4.170 0.008 0.000 0.245 138 I C 2.224 178.434 176.117 0.155 0.000 1.102 138 I CA 0.971 62.317 61.300 0.076 0.000 1.385 138 I CB -0.194 37.859 38.000 0.088 0.000 1.064 138 I HN -0.038 nan 8.210 nan 0.000 0.414 139 V N 0.943 120.926 119.914 0.115 0.000 2.287 139 V HA -0.328 3.797 4.120 0.008 0.000 0.248 139 V C 2.062 178.193 176.094 0.061 0.000 1.053 139 V CA 2.129 64.484 62.300 0.091 0.000 1.027 139 V CB -0.651 31.214 31.823 0.070 0.000 0.646 139 V HN 0.407 nan 8.190 nan 0.000 0.447 140 D N -0.791 119.624 120.400 0.025 0.000 2.178 140 D HA -0.191 4.454 4.640 0.008 0.000 0.201 140 D C 2.018 178.235 176.300 -0.138 0.000 0.980 140 D CA 1.363 55.341 54.000 -0.037 0.000 0.842 140 D CB -0.280 40.494 40.800 -0.044 0.000 0.948 140 D HN 0.419 nan 8.370 nan 0.000 0.472 141 M N -0.778 118.717 119.600 -0.175 0.000 2.117 141 M HA -0.179 4.306 4.480 0.008 0.000 0.262 141 M C 1.258 177.246 176.300 -0.521 0.000 1.065 141 M CA 1.497 56.568 55.300 -0.381 0.000 1.114 141 M CB -0.014 32.295 32.600 -0.485 0.000 1.361 141 M HN -0.094 nan 8.290 nan 0.000 0.408 142 F N -0.514 119.348 119.950 -0.147 0.000 2.619 142 F HA 0.239 4.771 4.527 0.008 0.000 0.293 142 F C 2.386 178.082 175.800 -0.173 0.000 1.119 142 F CA 0.692 58.597 58.000 -0.158 0.000 1.445 142 F CB -0.573 38.356 39.000 -0.119 0.000 1.119 142 F HN 0.180 nan 8.300 nan 0.000 0.573 143 A N 0.170 122.980 122.820 -0.017 0.000 1.970 143 A HA -0.002 4.323 4.320 0.008 0.000 0.216 143 A C 1.549 179.054 177.584 -0.131 0.000 1.170 143 A CA 0.350 52.359 52.037 -0.047 0.000 0.645 143 A CB -0.403 18.626 19.000 0.048 0.000 0.816 143 A HN 0.191 nan 8.150 nan 0.000 0.447 144 R N 0.668 121.041 120.500 -0.211 0.000 4.556 144 R HA 0.346 4.691 4.340 0.008 0.000 0.197 144 R C -0.529 175.541 176.300 -0.383 0.000 1.791 144 R CA 0.183 56.107 56.100 -0.294 0.000 1.526 144 R CB -0.167 29.904 30.300 -0.383 0.000 1.410 144 R HN 0.432 nan 8.270 nan 0.000 0.826 145 R N -0.117 120.181 120.500 -0.336 0.000 2.756 145 R HA 0.352 4.697 4.340 0.008 0.000 0.273 145 R C -1.020 175.241 176.300 -0.064 0.000 1.030 145 R CA -1.045 54.763 56.100 -0.487 0.000 0.887 145 R CB 1.040 30.857 30.300 -0.805 0.000 1.274 145 R HN 0.070 nan 8.270 nan 0.000 0.461 146 L N 2.237 123.560 121.223 0.167 0.000 2.331 146 L HA 0.364 4.709 4.340 0.008 0.000 0.278 146 L C 0.003 176.994 176.870 0.201 0.000 1.106 146 L CA -0.155 54.831 54.840 0.242 0.000 0.824 146 L CB 0.722 42.962 42.059 0.302 0.000 1.142 146 L HN 0.386 nan 8.230 nan 0.000 0.443 147 Q N 2.098 122.042 119.800 0.241 0.000 2.615 147 Q HA 0.626 4.971 4.340 0.008 0.000 0.298 147 Q C -1.215 174.887 176.000 0.170 0.000 1.023 147 Q CA -0.627 55.321 55.803 0.241 0.000 0.768 147 Q CB 3.189 32.133 28.738 0.343 0.000 1.500 147 Q HN 0.448 nan 8.270 nan 0.000 0.441 148 V N -1.470 118.497 119.914 0.088 0.000 2.588 148 V HA 0.356 4.481 4.120 0.008 0.000 0.304 148 V C 0.865 176.964 176.094 0.008 0.000 1.042 148 V CA -0.634 61.627 62.300 -0.064 0.000 0.877 148 V CB 1.745 33.533 31.823 -0.058 0.000 0.996 148 V HN 0.874 nan 8.190 nan 0.000 0.425 149 Q N 1.452 121.183 119.800 -0.115 0.000 2.197 149 Q HA -0.232 4.113 4.340 0.008 0.000 0.207 149 Q C 1.625 177.646 176.000 0.035 0.000 0.984 149 Q CA 2.659 58.490 55.803 0.046 0.000 0.869 149 Q CB 0.202 28.978 28.738 0.062 0.000 0.906 149 Q HN 0.989 nan 8.270 nan 0.000 0.426 150 E N -0.137 120.067 120.200 0.006 0.000 2.110 150 E HA -0.189 4.166 4.350 0.008 0.000 0.193 150 E C 1.821 178.419 176.600 -0.004 0.000 0.988 150 E CA 1.161 57.563 56.400 0.004 0.000 0.804 150 E CB -0.114 29.588 29.700 0.004 0.000 0.745 150 E HN 0.241 nan 8.360 nan 0.000 0.458 151 R N 0.192 120.696 120.500 0.005 0.000 2.075 151 R HA -0.057 4.288 4.340 0.008 0.000 0.226 151 R C 2.172 178.448 176.300 -0.041 0.000 1.114 151 R CA 0.612 56.708 56.100 -0.007 0.000 0.972 151 R CB -0.233 30.082 30.300 0.024 0.000 0.869 151 R HN 0.196 nan 8.270 nan 0.000 0.437 152 L N 1.109 122.327 121.223 -0.009 0.000 2.043 152 L HA -0.145 4.200 4.340 0.008 0.000 0.212 152 L C 2.222 179.003 176.870 -0.148 0.000 1.075 152 L CA 2.261 57.065 54.840 -0.059 0.000 0.752 152 L CB -0.747 41.296 42.059 -0.027 0.000 0.891 152 L HN 0.258 nan 8.230 nan 0.000 0.432 153 A N -1.356 121.397 122.820 -0.112 0.000 1.877 153 A HA -0.132 4.193 4.320 0.008 0.000 0.216 153 A C 2.262 179.768 177.584 -0.131 0.000 1.186 153 A CA 1.959 53.930 52.037 -0.110 0.000 0.620 153 A CB -1.087 17.883 19.000 -0.050 0.000 0.822 153 A HN 0.307 nan 8.150 nan 0.000 0.443 154 V N 0.097 119.939 119.914 -0.120 0.000 2.295 154 V HA -0.326 3.799 4.120 0.008 0.000 0.246 154 V C 2.660 178.616 176.094 -0.230 0.000 1.049 154 V CA 2.300 64.521 62.300 -0.131 0.000 1.024 154 V CB -0.972 30.798 31.823 -0.088 0.000 0.648 154 V HN 0.642 nan 8.190 nan 0.000 0.447 155 Q N -0.657 118.941 119.800 -0.337 0.000 2.124 155 Q HA -0.139 4.206 4.340 0.008 0.000 0.202 155 Q C 2.267 177.735 176.000 -0.887 0.000 0.977 155 Q CA 1.649 57.055 55.803 -0.662 0.000 0.850 155 Q CB -0.218 28.007 28.738 -0.855 0.000 0.901 155 Q HN 0.593 nan 8.270 nan 0.000 0.429 156 I N 0.589 120.792 120.570 -0.612 0.000 2.202 156 I HA -0.261 3.914 4.170 0.008 0.000 0.242 156 I C 2.439 178.411 176.117 -0.242 0.000 1.091 156 I CA 0.945 62.019 61.300 -0.377 0.000 1.368 156 I CB -0.398 37.491 38.000 -0.185 0.000 1.058 156 I HN 0.149 nan 8.210 nan 0.000 0.410 157 A N 0.445 123.139 122.820 -0.210 0.000 1.902 157 A HA -0.223 4.102 4.320 0.008 0.000 0.217 157 A C 2.199 179.686 177.584 -0.162 0.000 1.181 157 A CA 1.682 53.621 52.037 -0.164 0.000 0.623 157 A CB -0.566 18.352 19.000 -0.136 0.000 0.818 157 A HN 0.450 nan 8.150 nan 0.000 0.443 158 E N -0.349 119.738 120.200 -0.188 0.000 2.150 158 E HA -0.056 4.299 4.350 0.008 0.000 0.193 158 E C 2.288 178.810 176.600 -0.130 0.000 0.985 158 E CA 0.756 57.068 56.400 -0.148 0.000 0.814 158 E CB -0.249 29.363 29.700 -0.146 0.000 0.752 158 E HN 0.627 nan 8.360 nan 0.000 0.466 159 A N 1.242 123.963 122.820 -0.164 0.000 1.898 159 A HA -0.158 4.167 4.320 0.008 0.000 0.216 159 A C 2.154 179.691 177.584 -0.078 0.000 1.181 159 A CA 1.009 53.009 52.037 -0.062 0.000 0.620 159 A CB -0.502 18.525 19.000 0.046 0.000 0.819 159 A HN 0.120 nan 8.150 nan 0.000 0.442 160 I N -0.803 119.703 120.570 -0.106 0.000 2.252 160 I HA -0.262 3.913 4.170 0.008 0.000 0.245 160 I C 2.731 178.761 176.117 -0.146 0.000 1.102 160 I CA 1.695 62.912 61.300 -0.139 0.000 1.385 160 I CB -0.274 37.666 38.000 -0.100 0.000 1.064 160 I HN 0.407 nan 8.210 nan 0.000 0.414 161 Q N 1.366 121.094 119.800 -0.120 0.000 2.096 161 Q HA -0.281 4.065 4.340 0.008 0.000 0.204 161 Q C 2.003 177.958 176.000 -0.075 0.000 0.982 161 Q CA 2.007 57.754 55.803 -0.093 0.000 0.850 161 Q CB -0.241 28.449 28.738 -0.080 0.000 0.901 161 Q HN 0.510 nan 8.270 nan 0.000 0.422 162 E N -1.220 118.937 120.200 -0.072 0.000 2.072 162 E HA -0.126 4.229 4.350 0.008 0.000 0.191 162 E C 1.794 178.353 176.600 -0.068 0.000 0.985 162 E CA 1.312 57.678 56.400 -0.056 0.000 0.801 162 E CB 0.106 29.782 29.700 -0.040 0.000 0.750 162 E HN 0.302 nan 8.360 nan 0.000 0.452 163 V N 0.950 120.807 119.914 -0.095 0.000 2.427 163 V HA -0.200 3.925 4.120 0.008 0.000 0.248 163 V C 2.160 178.177 176.094 -0.127 0.000 1.051 163 V CA 1.350 63.577 62.300 -0.122 0.000 1.048 163 V CB -0.178 31.544 31.823 -0.169 0.000 0.666 163 V HN 0.323 nan 8.190 nan 0.000 0.456 164 L N -1.495 119.649 121.223 -0.130 0.000 2.575 164 L HA 0.261 4.606 4.340 0.008 0.000 0.228 164 L C 0.710 177.556 176.870 -0.040 0.000 1.075 164 L CA 0.143 54.924 54.840 -0.099 0.000 0.867 164 L CB -0.073 41.901 42.059 -0.142 0.000 1.097 164 L HN 0.250 nan 8.230 nan 0.000 0.485 165 E N 0.552 120.727 120.200 -0.041 0.000 2.252 165 E HA -0.178 4.177 4.350 0.008 0.000 0.218 165 E C -2.170 174.441 176.600 0.018 0.000 1.253 165 E CA -0.272 56.120 56.400 -0.014 0.000 0.705 165 E CB -1.241 28.453 29.700 -0.010 0.000 1.172 165 E HN 0.353 nan 8.360 nan 0.000 0.369 166 P HA -0.042 nan 4.420 nan 0.000 0.277 166 P C 0.385 177.735 177.300 0.084 0.000 1.271 166 P CA -0.050 63.111 63.100 0.102 0.000 0.795 166 P CB 0.653 32.461 31.700 0.179 0.000 1.101 167 Q N -0.774 119.092 119.800 0.109 0.000 2.224 167 Q HA 0.101 4.446 4.340 0.008 0.000 0.203 167 Q C 0.967 177.043 176.000 0.126 0.000 0.970 167 Q CA 1.313 57.177 55.803 0.102 0.000 0.865 167 Q CB -0.165 28.635 28.738 0.104 0.000 0.922 167 Q HN 0.711 nan 8.270 nan 0.000 0.445 168 G N -0.766 108.120 108.800 0.144 0.000 2.489 168 G HA2 0.420 4.385 3.960 0.008 0.000 0.291 168 G HA3 0.420 4.385 3.960 0.008 0.000 0.291 168 G C -2.220 172.540 174.900 -0.232 0.000 1.487 168 G CA -0.475 44.700 45.100 0.125 0.000 0.795 168 G HN -0.008 nan 8.290 nan 0.000 0.513 169 V N -0.383 119.205 119.914 -0.544 0.000 2.932 169 V HA 0.954 5.079 4.120 0.008 0.000 0.307 169 V C -0.182 175.336 176.094 -0.960 0.000 1.147 169 V CA 0.365 62.117 62.300 -0.914 0.000 0.951 169 V CB 2.095 33.681 31.823 -0.395 0.000 1.031 169 V HN 1.869 nan 8.190 nan 0.000 0.426 170 G N 4.100 112.195 108.800 -1.175 0.000 2.617 170 G HA2 0.665 4.631 3.960 0.008 0.000 0.306 170 G HA3 0.665 4.631 3.960 0.008 0.000 0.306 170 G C -1.775 172.994 174.900 -0.217 0.000 1.360 170 G CA -0.549 44.276 45.100 -0.457 0.000 0.983 170 G HN 0.963 nan 8.290 nan 0.000 0.496 171 V N 1.993 121.947 119.914 0.067 0.000 2.577 171 V HA 0.554 4.679 4.120 0.008 0.000 0.303 171 V C -0.493 175.720 176.094 0.199 0.000 1.042 171 V CA -0.693 61.678 62.300 0.120 0.000 0.872 171 V CB 1.855 33.668 31.823 -0.017 0.000 0.998 171 V HN 0.593 nan 8.190 nan 0.000 0.423 172 V N 5.457 125.519 119.914 0.246 0.000 2.487 172 V HA 0.567 4.692 4.120 0.008 0.000 0.298 172 V C -0.418 175.725 176.094 0.081 0.000 1.028 172 V CA -0.580 61.829 62.300 0.181 0.000 0.860 172 V CB 2.122 34.072 31.823 0.212 0.000 0.991 172 V HN 0.606 nan 8.190 nan 0.000 0.427 173 V N 4.258 124.191 119.914 0.032 0.000 2.495 173 V HA 0.547 4.672 4.120 0.008 0.000 0.298 173 V C -0.294 175.853 176.094 0.088 0.000 1.031 173 V CA -0.563 61.719 62.300 -0.030 0.000 0.871 173 V CB 1.805 33.545 31.823 -0.138 0.000 0.988 173 V HN 0.969 nan 8.190 nan 0.000 0.432 174 E N 2.806 123.093 120.200 0.145 0.000 2.218 174 E HA 0.721 5.076 4.350 0.008 0.000 0.263 174 E C -0.329 176.403 176.600 0.220 0.000 0.879 174 E CA -0.340 56.164 56.400 0.172 0.000 0.762 174 E CB 1.901 31.696 29.700 0.158 0.000 1.166 174 E HN 0.886 nan 8.360 nan 0.000 0.415 175 G N 1.508 110.433 108.800 0.208 0.000 2.695 175 G HA2 0.538 4.503 3.960 0.008 0.000 0.290 175 G HA3 0.538 4.503 3.960 0.008 0.000 0.290 175 G C -0.980 173.930 174.900 0.017 0.000 1.410 175 G CA -0.439 44.714 45.100 0.088 0.000 0.844 175 G HN 0.554 nan 8.290 nan 0.000 0.478 176 V N -1.960 117.787 119.914 -0.279 0.000 2.667 176 V HA 0.695 4.820 4.120 0.008 0.000 0.308 176 V C -0.641 175.319 176.094 -0.224 0.000 1.048 176 V CA -0.985 61.189 62.300 -0.210 0.000 0.928 176 V CB 1.527 33.103 31.823 -0.412 0.000 1.004 176 V HN 0.778 nan 8.190 nan 0.000 0.444 177 H N 4.290 123.311 119.070 -0.083 0.000 2.587 177 H HA 0.431 4.992 4.556 0.007 0.000 0.325 177 H C 0.475 175.823 175.328 0.033 0.000 1.012 177 H CA -0.549 55.515 56.048 0.028 0.000 1.213 177 H CB 2.387 32.145 29.762 -0.006 0.000 1.431 177 H HN 0.627 nan 8.280 nan 0.000 0.492 178 L N 1.984 123.313 121.223 0.176 0.000 2.265 178 L HA -0.190 4.155 4.340 0.008 0.000 0.215 178 L C 2.525 179.451 176.870 0.094 0.000 1.117 178 L CA 0.926 55.856 54.840 0.149 0.000 0.782 178 L CB -0.244 41.933 42.059 0.196 0.000 0.914 178 L HN 0.701 nan 8.230 nan 0.000 0.441 179 C N -1.974 117.376 119.300 0.083 0.000 2.437 179 C HA -0.046 4.419 4.460 0.008 0.000 0.283 179 C C 2.357 177.279 174.990 -0.112 0.000 1.424 179 C CA -0.086 58.877 59.018 -0.091 0.000 1.782 179 C CB -0.770 26.807 27.740 -0.271 0.000 1.833 179 C HN 0.490 nan 8.230 nan 0.000 0.532 180 M N -0.376 119.216 119.600 -0.014 0.000 2.492 180 M HA 0.221 4.706 4.480 0.008 0.000 0.255 180 M C 2.030 178.328 176.300 -0.004 0.000 1.139 180 M CA 0.910 56.197 55.300 -0.021 0.000 1.096 180 M CB -0.032 32.561 32.600 -0.013 0.000 1.360 180 M HN 0.382 nan 8.290 nan 0.000 0.480 181 M N -0.107 119.503 119.600 0.017 0.000 2.556 181 M HA 0.094 4.579 4.480 0.008 0.000 0.264 181 M C 1.978 178.289 176.300 0.018 0.000 1.163 181 M CA 0.915 56.223 55.300 0.014 0.000 1.186 181 M CB -0.029 32.587 32.600 0.027 0.000 1.321 181 M HN 0.242 nan 8.290 nan 0.000 0.485 182 M N 0.787 120.407 119.600 0.033 0.000 2.431 182 M HA 0.342 4.827 4.480 0.008 0.000 0.237 182 M C 0.121 176.439 176.300 0.030 0.000 1.130 182 M CA 0.111 55.433 55.300 0.038 0.000 1.002 182 M CB 0.049 32.685 32.600 0.060 0.000 1.524 182 M HN 0.123 nan 8.290 nan 0.000 0.482 183 R N -1.815 118.693 120.500 0.012 0.000 2.764 183 R HA 0.745 5.090 4.340 0.008 0.000 0.276 183 R C 0.209 176.503 176.300 -0.010 0.000 1.021 183 R CA -0.559 55.546 56.100 0.009 0.000 0.870 183 R CB -0.271 30.038 30.300 0.016 0.000 1.293 183 R HN 0.115 nan 8.270 nan 0.000 0.469 184 G N 0.133 108.933 108.800 -0.001 0.000 2.629 184 G HA2 -0.404 3.561 3.960 0.008 0.000 0.313 184 G HA3 -0.404 3.561 3.960 0.008 0.000 0.313 184 G C 1.029 175.929 174.900 0.000 0.000 1.217 184 G CA 1.976 47.075 45.100 -0.001 0.000 0.994 184 G HN 1.555 nan 8.290 nan 0.000 0.549 185 V N -1.586 118.324 119.914 -0.006 0.000 2.720 185 V HA 0.160 4.285 4.120 0.008 0.000 0.256 185 V C 1.260 177.352 176.094 -0.003 0.000 1.082 185 V CA 2.546 64.845 62.300 -0.003 0.000 1.101 185 V CB -1.054 30.766 31.823 -0.005 0.000 0.693 185 V HN 1.143 nan 8.190 nan 0.000 0.479 186 E N -0.341 119.855 120.200 -0.006 0.000 2.360 186 E HA -0.194 4.161 4.350 0.008 0.000 0.238 186 E C -0.273 176.319 176.600 -0.013 0.000 1.186 186 E CA 0.453 56.849 56.400 -0.006 0.000 0.719 186 E CB -0.936 28.763 29.700 -0.001 0.000 1.236 186 E HN 0.657 nan 8.360 nan 0.000 0.386 187 K N 0.721 121.114 120.400 -0.012 0.000 2.270 187 K HA 0.116 4.441 4.320 0.008 0.000 0.276 187 K C 1.192 177.766 176.600 -0.042 0.000 1.023 187 K CA 0.004 56.283 56.287 -0.014 0.000 0.955 187 K CB 0.964 33.465 32.500 0.002 0.000 0.975 187 K HN 0.151 nan 8.250 nan 0.000 0.471 188 Q N 0.736 120.475 119.800 -0.103 0.000 2.378 188 Q HA 0.038 4.383 4.340 0.008 0.000 0.229 188 Q C 0.948 176.798 176.000 -0.250 0.000 0.882 188 Q CA 0.774 56.453 55.803 -0.207 0.000 0.936 188 Q CB 0.478 29.015 28.738 -0.335 0.000 1.092 188 Q HN 0.522 nan 8.270 nan 0.000 0.535 189 H N -0.381 118.693 119.070 0.006 0.000 2.551 189 H HA 0.246 4.806 4.556 0.006 0.000 0.271 189 H C 0.273 175.600 175.328 -0.000 0.000 0.984 189 H CA -0.039 56.011 56.048 0.004 0.000 1.164 189 H CB 0.844 30.609 29.762 0.004 0.000 1.437 189 H HN -0.032 nan 8.280 nan 0.000 0.550 190 S N 1.103 116.853 115.700 0.084 0.000 2.584 190 S HA 0.433 4.908 4.470 0.008 0.000 0.273 190 S C 0.194 174.815 174.600 0.035 0.000 1.311 190 S CA -0.485 57.746 58.200 0.050 0.000 1.034 190 S CB 0.915 64.129 63.200 0.023 0.000 0.939 190 S HN 0.337 nan 8.310 nan 0.000 0.513 191 R N 1.679 122.200 120.500 0.035 0.000 2.771 191 R HA 0.496 4.841 4.340 0.008 0.000 0.274 191 R C -1.288 175.040 176.300 0.047 0.000 0.987 191 R CA -0.812 55.314 56.100 0.044 0.000 0.908 191 R CB 2.167 32.490 30.300 0.037 0.000 1.213 191 R HN 0.523 nan 8.270 nan 0.000 0.468 192 T N 1.309 115.915 114.554 0.085 0.000 2.841 192 T HA 0.400 4.755 4.350 0.008 0.000 0.283 192 T C -0.722 174.036 174.700 0.097 0.000 1.000 192 T CA -0.541 61.597 62.100 0.064 0.000 0.977 192 T CB 1.938 70.814 68.868 0.015 0.000 0.979 192 T HN 0.127 nan 8.240 nan 0.000 0.446 193 V N 4.006 123.958 119.914 0.064 0.000 2.417 193 V HA 0.727 4.852 4.120 0.008 0.000 0.291 193 V C 0.359 176.486 176.094 0.055 0.000 1.024 193 V CA -0.669 61.673 62.300 0.071 0.000 0.861 193 V CB 1.685 33.542 31.823 0.056 0.000 0.985 193 V HN 1.127 nan 8.190 nan 0.000 0.436 194 T N 1.174 115.765 114.554 0.061 0.000 2.906 194 T HA 0.911 5.266 4.350 0.008 0.000 0.295 194 T C -0.411 174.318 174.700 0.048 0.000 1.075 194 T CA -0.450 61.675 62.100 0.043 0.000 1.005 194 T CB 2.129 71.016 68.868 0.032 0.000 1.136 194 T HN 0.940 nan 8.240 nan 0.000 0.498 195 S N -0.274 115.453 115.700 0.045 0.000 2.615 195 S HA 0.867 5.343 4.470 0.008 0.000 0.269 195 S C -1.424 173.205 174.600 0.048 0.000 1.161 195 S CA -0.749 57.491 58.200 0.066 0.000 0.817 195 S CB 1.257 64.523 63.200 0.110 0.000 1.131 195 S HN 1.900 nan 8.310 nan 0.000 0.467 196 A N 1.459 124.312 122.820 0.056 0.000 2.437 196 A HA 0.741 5.066 4.320 0.008 0.000 0.293 196 A C -1.147 176.466 177.584 0.049 0.000 1.038 196 A CA -0.655 51.398 52.037 0.026 0.000 0.708 196 A CB 1.344 20.328 19.000 -0.027 0.000 1.251 196 A HN 0.705 nan 8.150 nan 0.000 0.409 197 M N 3.216 122.855 119.600 0.065 0.000 2.253 197 M HA 0.529 5.014 4.480 0.008 0.000 0.314 197 M C -1.110 175.229 176.300 0.065 0.000 1.019 197 M CA -0.172 55.192 55.300 0.106 0.000 0.932 197 M CB 0.861 33.567 32.600 0.178 0.000 1.606 197 M HN 0.614 nan 8.290 nan 0.000 0.430 198 L N 1.106 122.350 121.223 0.034 0.000 2.354 198 L HA 0.886 5.232 4.340 0.008 0.000 0.269 198 L C 1.052 177.964 176.870 0.070 0.000 1.005 198 L CA -0.497 54.355 54.840 0.020 0.000 0.819 198 L CB 2.003 44.037 42.059 -0.041 0.000 1.311 198 L HN 0.940 nan 8.230 nan 0.000 0.423 199 G N 1.127 109.967 108.800 0.066 0.000 2.583 199 G HA2 -0.337 3.628 3.960 0.008 0.000 0.292 199 G HA3 -0.337 3.628 3.960 0.008 0.000 0.292 199 G C 0.916 175.895 174.900 0.131 0.000 1.203 199 G CA 0.848 46.000 45.100 0.087 0.000 0.987 199 G HN 1.016 nan 8.290 nan 0.000 0.554 200 V N -2.001 118.015 119.914 0.170 0.000 2.720 200 V HA 0.104 4.229 4.120 0.008 0.000 0.256 200 V C 2.453 178.635 176.094 0.148 0.000 1.082 200 V CA 2.826 65.210 62.300 0.141 0.000 1.101 200 V CB -0.849 31.043 31.823 0.115 0.000 0.693 200 V HN 0.608 nan 8.190 nan 0.000 0.479 201 F N 0.586 120.537 119.950 0.002 0.000 2.325 201 F HA 0.084 4.615 4.527 0.007 0.000 0.299 201 F C 2.772 178.589 175.800 0.030 0.000 1.090 201 F CA 1.740 59.747 58.000 0.011 0.000 1.392 201 F CB -0.086 38.899 39.000 -0.025 0.000 1.053 201 F HN 0.078 nan 8.300 nan 0.000 0.521 202 R N 0.221 120.837 120.500 0.194 0.000 2.100 202 R HA -0.061 4.284 4.340 0.008 0.000 0.220 202 R C 1.838 178.180 176.300 0.070 0.000 1.091 202 R CA 1.048 57.216 56.100 0.114 0.000 0.986 202 R CB 0.063 30.415 30.300 0.087 0.000 0.888 202 R HN 0.058 nan 8.270 nan 0.000 0.444 203 E N 0.382 120.618 120.200 0.061 0.000 2.140 203 E HA -0.018 4.337 4.350 0.008 0.000 0.191 203 E C 0.024 176.633 176.600 0.015 0.000 0.973 203 E CA 0.314 56.734 56.400 0.034 0.000 0.829 203 E CB -0.141 29.578 29.700 0.033 0.000 0.781 203 E HN 0.175 nan 8.360 nan 0.000 0.466 204 N N 1.888 120.589 118.700 0.001 0.000 2.437 204 N HA -0.030 4.715 4.740 0.008 0.000 0.243 204 N C 0.833 176.316 175.510 -0.045 0.000 1.041 204 N CA 0.073 53.106 53.050 -0.029 0.000 0.940 204 N CB 1.491 39.947 38.487 -0.050 0.000 1.133 204 N HN -0.123 nan 8.380 nan 0.000 0.506 205 Q N 4.016 123.799 119.800 -0.028 0.000 2.077 205 Q HA -0.139 4.206 4.340 0.008 0.000 0.206 205 Q C 0.998 176.970 176.000 -0.046 0.000 0.989 205 Q CA 1.852 57.639 55.803 -0.027 0.000 0.853 205 Q CB 0.175 28.903 28.738 -0.018 0.000 0.907 205 Q HN 0.407 nan 8.270 nan 0.000 0.418 206 K N -0.583 119.785 120.400 -0.054 0.000 2.148 206 K HA -0.044 4.281 4.320 0.008 0.000 0.204 206 K C 2.160 178.701 176.600 -0.099 0.000 1.050 206 K CA 1.592 57.840 56.287 -0.065 0.000 0.942 206 K CB -0.664 31.803 32.500 -0.054 0.000 0.724 206 K HN 0.311 nan 8.250 nan 0.000 0.446 207 T N 1.011 115.477 114.554 -0.146 0.000 2.777 207 T HA -0.120 4.235 4.350 0.008 0.000 0.266 207 T C 1.975 176.480 174.700 -0.325 0.000 1.040 207 T CA 1.197 63.132 62.100 -0.275 0.000 1.141 207 T CB -0.026 68.617 68.868 -0.375 0.000 0.868 207 T HN 0.293 nan 8.240 nan 0.000 0.444 208 R N 1.065 121.443 120.500 -0.202 0.000 2.066 208 R HA -0.088 4.257 4.340 0.008 0.000 0.232 208 R C 2.279 178.590 176.300 0.018 0.000 1.131 208 R CA 1.568 57.640 56.100 -0.048 0.000 0.955 208 R CB -0.112 30.206 30.300 0.028 0.000 0.851 208 R HN 0.468 nan 8.270 nan 0.000 0.432 209 E N 0.127 120.309 120.200 -0.029 0.000 2.085 209 E HA -0.257 4.098 4.350 0.008 0.000 0.194 209 E C 1.921 178.488 176.600 -0.055 0.000 0.994 209 E CA 1.546 57.922 56.400 -0.039 0.000 0.801 209 E CB -0.055 29.616 29.700 -0.049 0.000 0.743 209 E HN 0.482 nan 8.360 nan 0.000 0.453 210 E N 0.471 120.635 120.200 -0.058 0.000 2.051 210 E HA -0.211 4.144 4.350 0.008 0.000 0.192 210 E C 1.876 178.496 176.600 0.033 0.000 0.991 210 E CA 0.965 57.322 56.400 -0.072 0.000 0.799 210 E CB -0.196 29.471 29.700 -0.055 0.000 0.748 210 E HN 0.296 nan 8.360 nan 0.000 0.449 211 F N 1.070 120.999 119.950 -0.035 0.000 2.069 211 F HA -0.215 4.319 4.527 0.012 0.000 0.298 211 F C 1.954 177.811 175.800 0.095 0.000 1.113 211 F CA 1.295 59.365 58.000 0.116 0.000 1.214 211 F CB -0.066 39.033 39.000 0.166 0.000 0.978 211 F HN 0.008 nan 8.300 nan 0.000 0.474 212 L N -0.243 120.856 121.223 -0.208 0.000 2.127 212 L HA -0.236 4.109 4.340 0.008 0.000 0.211 212 L C 2.498 179.230 176.870 -0.230 0.000 1.089 212 L CA 1.297 55.937 54.840 -0.332 0.000 0.757 212 L CB -0.853 41.105 42.059 -0.167 0.000 0.899 212 L HN 0.155 nan 8.230 nan 0.000 0.434 213 S N -1.691 113.907 115.700 -0.170 0.000 2.402 213 S HA -0.139 4.336 4.470 0.008 0.000 0.229 213 S C 1.851 176.344 174.600 -0.179 0.000 1.021 213 S CA 0.619 58.712 58.200 -0.177 0.000 0.974 213 S CB -0.319 62.761 63.200 -0.200 0.000 0.800 213 S HN 0.444 nan 8.310 nan 0.000 0.484 214 H N 1.135 120.145 119.070 -0.100 0.000 2.457 214 H HA 0.109 4.669 4.556 0.007 0.000 0.294 214 H C 1.756 177.001 175.328 -0.139 0.000 1.064 214 H CA 0.840 56.843 56.048 -0.074 0.000 1.330 214 H CB -0.186 29.579 29.762 0.005 0.000 1.395 214 H HN 0.356 nan 8.280 nan 0.000 0.541 215 L N 0.079 121.221 121.223 -0.135 0.000 2.478 215 L HA 0.016 4.361 4.340 0.008 0.000 0.223 215 L C 1.221 177.976 176.870 -0.193 0.000 1.140 215 L CA 0.427 55.108 54.840 -0.265 0.000 0.842 215 L CB 0.058 41.846 42.059 -0.453 0.000 0.953 215 L HN 0.033 nan 8.230 nan 0.000 0.452 216 R N 0.000 120.421 120.500 -0.132 0.000 2.786 216 R HA 0.000 4.345 4.340 0.008 0.000 0.208 216 R CA 0.000 56.043 56.100 -0.095 0.000 0.921 216 R CB 0.000 30.247 30.300 -0.089 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535