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 1o81_1_A DATA FIRST_RESID 14 DATA SEQUENCE PHMSGLKKFF PYSTNVLKGA AADIALPSLA GKTVFFYFSA SWCPPCRAFT DATA SEQUENCE PQLIDFYKAH AEKKNFEVML ISWDESAEDF KDYYAKMPWL ALPFEDRKGM DATA SEQUENCE EFLTTGFDVK SIPTLVGVEA DSGNIITTQA RTMVVKDPEA KDFPWPNVEA DATA SEQUENCE KK 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.180 177.300 -0.200 0.000 1.155 14 P CA 0.000 62.963 63.100 -0.228 0.000 0.800 14 P CB 0.000 31.630 31.700 -0.117 0.000 0.726 15 H N 0.734 119.821 119.070 0.029 0.000 2.652 15 H HA 0.252 4.808 4.556 -0.001 0.000 0.274 15 H C 0.490 175.845 175.328 0.045 0.000 1.021 15 H CA -0.442 55.626 56.048 0.032 0.000 1.187 15 H CB 0.418 30.195 29.762 0.025 0.000 1.505 15 H HN -0.040 nan 8.280 nan 0.000 0.530 16 M N 0.378 120.059 119.600 0.134 0.000 2.302 16 M HA -0.269 4.210 4.480 -0.001 0.000 0.200 16 M C 1.120 177.497 176.300 0.128 0.000 0.366 16 M CA 0.226 55.600 55.300 0.124 0.000 0.440 16 M CB -2.425 30.257 32.600 0.136 0.000 1.475 16 M HN 0.233 nan 8.290 nan 0.000 0.905 17 S N 0.369 116.137 115.700 0.113 0.000 2.365 17 S HA -0.107 4.362 4.470 -0.001 0.000 0.225 17 S C 1.899 176.521 174.600 0.037 0.000 1.039 17 S CA 1.972 60.219 58.200 0.079 0.000 1.033 17 S CB -0.199 63.043 63.200 0.069 0.000 0.887 17 S HN 0.846 nan 8.310 nan 0.000 0.447 18 G N 1.341 110.162 108.800 0.035 0.000 2.459 18 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.217 18 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.217 18 G C 1.369 176.253 174.900 -0.027 0.000 1.183 18 G CA 1.009 46.104 45.100 -0.008 0.000 0.776 18 G HN 0.429 nan 8.290 nan 0.000 0.552 19 L N 0.575 121.881 121.223 0.138 0.000 2.141 19 L HA 0.140 4.480 4.340 -0.001 0.000 0.209 19 L C 2.533 179.624 176.870 0.368 0.000 1.094 19 L CA 1.892 56.939 54.840 0.344 0.000 0.763 19 L CB -0.376 41.914 42.059 0.384 0.000 0.908 19 L HN 0.190 nan 8.230 nan 0.000 0.437 20 K N -0.192 120.347 120.400 0.231 0.000 2.209 20 K HA -0.142 4.177 4.320 -0.001 0.000 0.204 20 K C 1.849 178.511 176.600 0.102 0.000 1.048 20 K CA 1.175 57.611 56.287 0.247 0.000 0.940 20 K CB -0.131 32.452 32.500 0.139 0.000 0.729 20 K HN 0.129 nan 8.250 nan 0.000 0.451 21 K N -0.152 120.182 120.400 -0.111 0.000 2.281 21 K HA -0.118 4.201 4.320 -0.001 0.000 0.203 21 K C 1.516 177.976 176.600 -0.233 0.000 1.046 21 K CA 1.036 57.179 56.287 -0.239 0.000 0.938 21 K CB -0.291 31.968 32.500 -0.401 0.000 0.737 21 K HN 0.226 nan 8.250 nan 0.000 0.458 22 F N -0.569 119.342 119.950 -0.065 0.000 2.780 22 F HA 0.082 4.608 4.527 -0.001 0.000 0.299 22 F C 0.430 175.838 175.800 -0.652 0.000 1.146 22 F CA 0.114 57.891 58.000 -0.372 0.000 1.428 22 F CB -0.075 38.540 39.000 -0.642 0.000 1.115 22 F HN -0.185 nan 8.300 nan 0.000 0.583 23 F N 0.860 120.936 119.950 0.209 0.000 2.622 23 F HA 0.367 4.893 4.527 -0.001 0.000 0.338 23 F C -1.735 173.993 175.800 -0.119 0.000 1.334 23 F CA -2.722 55.328 58.000 0.082 0.000 1.179 23 F CB 0.198 39.280 39.000 0.137 0.000 1.471 23 F HN -0.242 nan 8.300 nan 0.000 0.576 24 P HA -0.146 nan 4.420 nan 0.000 0.220 24 P C 0.433 177.421 177.300 -0.521 0.000 1.148 24 P CA 1.630 64.366 63.100 -0.608 0.000 0.803 24 P CB 0.147 31.106 31.700 -1.234 0.000 0.782 25 Y N -1.509 118.794 120.300 0.005 0.000 2.527 25 Y HA 0.353 4.902 4.550 -0.001 0.000 0.247 25 Y C 0.802 176.728 175.900 0.043 0.000 1.138 25 Y CA -0.478 57.627 58.100 0.008 0.000 1.228 25 Y CB 0.289 38.738 38.460 -0.018 0.000 1.252 25 Y HN -0.190 nan 8.280 nan 0.000 0.531 26 S N -0.625 115.194 115.700 0.199 0.000 2.542 26 S HA 0.418 4.887 4.470 -0.001 0.000 0.293 26 S C 0.879 175.520 174.600 0.068 0.000 1.089 26 S CA -0.152 58.121 58.200 0.122 0.000 0.961 26 S CB 1.895 65.161 63.200 0.109 0.000 1.062 26 S HN 0.359 nan 8.310 nan 0.000 0.483 27 T N 0.004 114.575 114.554 0.027 0.000 3.082 27 T HA 0.224 4.574 4.350 -0.001 0.000 0.235 27 T C 0.372 175.049 174.700 -0.039 0.000 0.991 27 T CA 0.175 62.279 62.100 0.007 0.000 1.220 27 T CB -0.288 68.591 68.868 0.019 0.000 0.909 27 T HN 0.430 nan 8.240 nan 0.000 0.424 28 N N 1.571 120.256 118.700 -0.025 0.000 2.443 28 N HA 0.615 5.354 4.740 -0.001 0.000 0.293 28 N C -0.392 175.093 175.510 -0.041 0.000 1.159 28 N CA -0.495 52.537 53.050 -0.031 0.000 0.904 28 N CB 2.292 40.783 38.487 0.006 0.000 1.214 28 N HN 0.488 nan 8.380 nan 0.000 0.513 29 V N -1.869 118.023 119.914 -0.038 0.000 3.204 29 V HA 0.636 4.755 4.120 -0.001 0.000 0.316 29 V C -0.085 176.045 176.094 0.060 0.000 1.160 29 V CA -1.012 61.283 62.300 -0.008 0.000 1.044 29 V CB 1.073 32.869 31.823 -0.045 0.000 1.136 29 V HN 0.380 nan 8.190 nan 0.000 0.455 30 L N 1.193 122.473 121.223 0.095 0.000 2.375 30 L HA 0.596 4.935 4.340 -0.001 0.000 0.271 30 L C 0.146 177.157 176.870 0.234 0.000 1.107 30 L CA -0.349 54.588 54.840 0.161 0.000 0.806 30 L CB 1.138 43.304 42.059 0.177 0.000 1.146 30 L HN 0.806 nan 8.230 nan 0.000 0.447 31 K N 1.846 122.397 120.400 0.251 0.000 2.814 31 K HA 0.409 4.729 4.320 -0.001 0.000 0.205 31 K C 0.120 176.832 176.600 0.186 0.000 1.093 31 K CA 0.378 56.814 56.287 0.248 0.000 1.035 31 K CB 0.742 33.340 32.500 0.164 0.000 1.220 31 K HN 0.872 nan 8.250 nan 0.000 0.576 32 G N 1.906 110.829 108.800 0.204 0.000 2.588 32 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.273 32 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.273 32 G C 0.687 175.656 174.900 0.114 0.000 1.211 32 G CA 0.192 45.296 45.100 0.006 0.000 0.958 32 G HN 0.637 nan 8.290 nan 0.000 0.543 33 A N 0.536 123.397 122.820 0.069 0.000 2.147 33 A HA 0.761 5.081 4.320 -0.001 0.000 0.211 33 A C 1.517 179.159 177.584 0.097 0.000 1.160 33 A CA 1.852 53.939 52.037 0.083 0.000 0.781 33 A CB -0.396 18.630 19.000 0.043 0.000 0.842 33 A HN 2.323 nan 8.150 nan 0.000 0.475 34 A N -0.406 122.471 122.820 0.096 0.000 2.310 34 A HA 0.651 4.970 4.320 -0.001 0.000 0.299 34 A C 0.438 178.087 177.584 0.109 0.000 1.147 34 A CA 0.188 52.277 52.037 0.088 0.000 0.818 34 A CB 0.582 19.625 19.000 0.070 0.000 1.096 34 A HN 1.145 nan 8.150 nan 0.000 0.495 35 A N 1.943 124.816 122.820 0.089 0.000 2.812 35 A HA 0.481 4.801 4.320 -0.001 0.000 0.294 35 A C -0.093 177.527 177.584 0.061 0.000 1.014 35 A CA 0.076 52.164 52.037 0.085 0.000 1.024 35 A CB -0.219 18.831 19.000 0.084 0.000 1.162 35 A HN 0.695 nan 8.150 nan 0.000 0.511 36 D N -0.567 119.868 120.400 0.058 0.000 2.431 36 D HA 0.123 4.763 4.640 -0.001 0.000 0.213 36 D C 0.208 176.533 176.300 0.041 0.000 1.130 36 D CA -0.313 53.713 54.000 0.044 0.000 0.834 36 D CB -0.001 40.823 40.800 0.041 0.000 0.985 36 D HN 0.217 nan 8.370 nan 0.000 0.504 37 I N 2.099 122.699 120.570 0.050 0.000 2.581 37 I HA 0.305 4.474 4.170 -0.001 0.000 0.285 37 I C 0.744 176.875 176.117 0.023 0.000 1.129 37 I CA -0.869 60.460 61.300 0.047 0.000 1.397 37 I CB -0.512 37.529 38.000 0.068 0.000 1.399 37 I HN 0.021 nan 8.210 nan 0.000 0.537 38 A N 6.835 129.671 122.820 0.026 0.000 2.330 38 A HA 0.632 4.951 4.320 -0.001 0.000 0.329 38 A C 1.105 178.706 177.584 0.027 0.000 1.135 38 A CA -0.667 51.379 52.037 0.016 0.000 0.817 38 A CB 1.048 20.065 19.000 0.027 0.000 1.269 38 A HN 0.719 nan 8.150 nan 0.000 0.469 39 L N 0.479 121.718 121.223 0.025 0.000 2.043 39 L HA -0.134 4.206 4.340 -0.001 0.000 0.212 39 L C -0.655 176.262 176.870 0.080 0.000 1.075 39 L CA 1.674 56.550 54.840 0.061 0.000 0.752 39 L CB -1.538 40.579 42.059 0.097 0.000 0.891 39 L HN 0.503 nan 8.230 nan 0.000 0.432 40 P HA -0.190 nan 4.420 nan 0.000 0.218 40 P C 1.767 179.101 177.300 0.058 0.000 1.146 40 P CA 1.732 64.872 63.100 0.067 0.000 0.813 40 P CB -0.118 31.619 31.700 0.061 0.000 0.778 41 S N -1.325 114.408 115.700 0.056 0.000 2.500 41 S HA -0.073 4.396 4.470 -0.001 0.000 0.239 41 S C 1.519 176.154 174.600 0.059 0.000 0.989 41 S CA 0.866 59.098 58.200 0.052 0.000 0.951 41 S CB -1.298 61.934 63.200 0.053 0.000 0.759 41 S HN 0.151 nan 8.310 nan 0.000 0.523 42 L N 1.076 122.341 121.223 0.071 0.000 2.607 42 L HA 0.417 4.757 4.340 -0.001 0.000 0.228 42 L C 1.237 178.149 176.870 0.069 0.000 1.123 42 L CA -0.195 54.691 54.840 0.077 0.000 0.890 42 L CB -0.489 41.628 42.059 0.098 0.000 1.103 42 L HN 0.309 nan 8.230 nan 0.000 0.468 43 A N 0.350 123.207 122.820 0.061 0.000 2.565 43 A HA 0.332 4.651 4.320 -0.001 0.000 0.237 43 A C 1.535 179.145 177.584 0.042 0.000 1.053 43 A CA 0.851 52.919 52.037 0.052 0.000 0.755 43 A CB -0.268 18.757 19.000 0.041 0.000 0.980 43 A HN 0.618 nan 8.150 nan 0.000 0.506 44 G N 1.503 110.327 108.800 0.040 0.000 2.184 44 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.264 44 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.264 44 G C 0.307 175.231 174.900 0.040 0.000 0.975 44 G CA 1.041 46.161 45.100 0.033 0.000 0.642 44 G HN 0.896 nan 8.290 nan 0.000 0.536 45 K N 0.073 120.502 120.400 0.048 0.000 2.168 45 K HA 0.596 4.915 4.320 -0.001 0.000 0.239 45 K C -0.036 176.589 176.600 0.041 0.000 0.999 45 K CA -0.463 55.864 56.287 0.066 0.000 0.900 45 K CB 1.027 33.574 32.500 0.079 0.000 1.111 45 K HN 0.052 nan 8.250 nan 0.000 0.452 46 T N 1.159 115.755 114.554 0.070 0.000 2.845 46 T HA 0.294 4.643 4.350 -0.001 0.000 0.288 46 T C -0.505 174.124 174.700 -0.118 0.000 0.980 46 T CA -0.568 61.480 62.100 -0.086 0.000 1.071 46 T CB 0.881 69.690 68.868 -0.098 0.000 0.941 46 T HN 0.136 nan 8.240 nan 0.000 0.487 47 V N 4.025 123.736 119.914 -0.339 0.000 2.540 47 V HA 0.520 4.639 4.120 -0.001 0.000 0.302 47 V C -0.949 174.747 176.094 -0.664 0.000 1.035 47 V CA -0.894 61.206 62.300 -0.333 0.000 0.873 47 V CB 1.350 33.000 31.823 -0.289 0.000 0.992 47 V HN 0.767 nan 8.190 nan 0.000 0.428 48 F N 4.065 123.865 119.950 -0.251 0.000 2.427 48 F HA 0.616 5.142 4.527 -0.001 0.000 0.346 48 F C -0.202 175.403 175.800 -0.325 0.000 1.120 48 F CA -0.610 57.216 58.000 -0.290 0.000 1.033 48 F CB 1.306 40.206 39.000 -0.168 0.000 1.126 48 F HN 0.299 nan 8.300 nan 0.000 0.462 49 F N 3.605 123.562 119.950 0.011 0.000 2.421 49 F HA 0.177 4.703 4.527 -0.001 0.000 0.358 49 F C -0.256 175.515 175.800 -0.048 0.000 1.115 49 F CA -1.033 56.896 58.000 -0.119 0.000 1.160 49 F CB 0.198 39.048 39.000 -0.250 0.000 1.123 49 F HN 0.301 nan 8.300 nan 0.000 0.508 50 Y N 5.425 125.671 120.300 -0.090 0.000 2.417 50 Y HA 0.450 5.000 4.550 -0.001 0.000 0.336 50 Y C -1.330 174.489 175.900 -0.136 0.000 0.961 50 Y CA -2.345 55.711 58.100 -0.075 0.000 1.215 50 Y CB -0.062 38.304 38.460 -0.157 0.000 1.120 50 Y HN 0.360 nan 8.280 nan 0.000 0.499 51 F N 4.214 124.039 119.950 -0.207 0.000 2.421 51 F HA 0.503 5.029 4.527 -0.001 0.000 0.358 51 F C 0.668 176.022 175.800 -0.744 0.000 1.115 51 F CA 0.150 57.876 58.000 -0.457 0.000 1.160 51 F CB 1.012 39.716 39.000 -0.493 0.000 1.123 51 F HN 0.419 nan 8.300 nan 0.000 0.508 52 S N 1.895 117.256 115.700 -0.565 0.000 2.615 52 S HA 0.920 5.389 4.470 -0.001 0.000 0.269 52 S C -1.568 172.884 174.600 -0.247 0.000 1.161 52 S CA -0.385 57.504 58.200 -0.517 0.000 0.817 52 S CB 1.506 64.225 63.200 -0.802 0.000 1.131 52 S HN 0.901 nan 8.310 nan 0.000 0.467 53 A N 0.742 123.328 122.820 -0.390 0.000 2.589 53 A HA 0.635 4.955 4.320 -0.001 0.000 0.296 53 A C 0.532 177.508 177.584 -1.014 0.000 1.062 53 A CA 0.148 51.831 52.037 -0.589 0.000 0.686 53 A CB 0.864 19.319 19.000 -0.908 0.000 1.282 53 A HN 1.443 nan 8.150 nan 0.000 0.404 54 S N 0.380 115.443 115.700 -1.062 0.000 2.481 54 S HA -0.093 4.377 4.470 -0.001 0.000 0.231 54 S C 1.229 175.617 174.600 -0.354 0.000 0.996 54 S CA 1.259 58.891 58.200 -0.947 0.000 0.942 54 S CB -0.527 62.306 63.200 -0.612 0.000 0.768 54 S HN 1.189 nan 8.310 nan 0.000 0.520 55 W N 0.467 121.674 121.300 -0.155 0.000 3.047 55 W HA 0.406 5.066 4.660 0.000 0.000 0.250 55 W C 0.402 176.908 176.519 -0.022 0.000 1.314 55 W CA -0.603 56.711 57.345 -0.051 0.000 1.540 55 W CB -0.993 28.471 29.460 0.006 0.000 1.127 55 W HN 0.355 nan 8.180 nan 0.000 0.679 56 C N 4.865 123.983 119.300 -0.303 0.000 2.223 56 C HA 0.335 4.794 4.460 -0.001 0.000 0.324 56 C C -0.502 174.436 174.990 -0.087 0.000 1.196 56 C CA -2.123 56.757 59.018 -0.231 0.000 1.628 56 C CB 0.406 27.735 27.740 -0.684 0.000 2.229 56 C HN -0.105 nan 8.230 nan 0.000 0.486 57 P HA -0.114 nan 4.420 nan 0.000 0.214 57 P C -1.361 175.964 177.300 0.041 0.000 1.163 57 P CA 2.372 65.497 63.100 0.042 0.000 0.889 57 P CB -0.766 30.974 31.700 0.066 0.000 0.790 58 P HA -0.108 nan 4.420 nan 0.000 0.218 58 P C 1.140 178.506 177.300 0.110 0.000 1.149 58 P CA 1.222 64.355 63.100 0.055 0.000 0.817 58 P CB -0.684 31.025 31.700 0.016 0.000 0.785 59 C N 0.030 119.368 119.300 0.063 0.000 2.432 59 C HA -0.057 4.402 4.460 -0.001 0.000 0.277 59 C C 2.864 178.006 174.990 0.254 0.000 1.249 59 C CA 0.684 59.799 59.018 0.163 0.000 1.725 59 C CB -1.529 26.192 27.740 -0.033 0.000 2.028 59 C HN 0.272 nan 8.230 nan 0.000 0.477 60 R N 0.941 121.522 120.500 0.135 0.000 2.120 60 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 60 R C 2.242 178.637 176.300 0.158 0.000 1.123 60 R CA 1.625 57.820 56.100 0.159 0.000 0.975 60 R CB -0.400 29.944 30.300 0.073 0.000 0.866 60 R HN 0.585 nan 8.270 nan 0.000 0.446 61 A N 0.152 123.060 122.820 0.147 0.000 1.975 61 A HA -0.074 4.245 4.320 -0.001 0.000 0.215 61 A C 1.778 179.464 177.584 0.170 0.000 1.170 61 A CA 0.376 52.492 52.037 0.132 0.000 0.656 61 A CB -0.290 18.776 19.000 0.110 0.000 0.821 61 A HN 0.316 nan 8.150 nan 0.000 0.449 62 F N 1.187 121.187 119.950 0.083 0.000 2.293 62 F HA -0.025 4.502 4.527 -0.001 0.000 0.297 62 F C 2.273 178.127 175.800 0.090 0.000 1.089 62 F CA 1.847 59.887 58.000 0.067 0.000 1.377 62 F CB -0.609 38.430 39.000 0.064 0.000 1.051 62 F HN 0.164 nan 8.300 nan 0.000 0.511 63 T N 2.212 116.825 114.554 0.099 0.000 2.635 63 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 63 T C -0.493 174.145 174.700 -0.103 0.000 1.040 63 T CA 2.369 64.493 62.100 0.040 0.000 1.156 63 T CB -1.319 67.696 68.868 0.244 0.000 0.863 63 T HN 0.182 nan 8.240 nan 0.000 0.430 64 P HA -0.047 nan 4.420 nan 0.000 0.220 64 P C 1.548 178.793 177.300 -0.091 0.000 1.148 64 P CA 1.103 64.162 63.100 -0.068 0.000 0.803 64 P CB -0.114 31.570 31.700 -0.027 0.000 0.782 65 Q N -1.019 118.679 119.800 -0.170 0.000 2.079 65 Q HA -0.130 4.210 4.340 -0.001 0.000 0.200 65 Q C 2.060 177.920 176.000 -0.233 0.000 0.974 65 Q CA 0.975 56.672 55.803 -0.176 0.000 0.840 65 Q CB -0.857 27.777 28.738 -0.174 0.000 0.898 65 Q HN 0.184 nan 8.270 nan 0.000 0.430 66 L N 0.889 121.777 121.223 -0.557 0.000 2.093 66 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 66 L C 1.953 178.900 176.870 0.129 0.000 1.085 66 L CA 1.447 56.053 54.840 -0.389 0.000 0.755 66 L CB -0.265 41.303 42.059 -0.819 0.000 0.904 66 L HN 0.189 nan 8.230 nan 0.000 0.435 67 I N -0.551 120.099 120.570 0.133 0.000 2.226 67 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 67 I C 2.002 178.235 176.117 0.194 0.000 1.100 67 I CA 1.261 62.669 61.300 0.179 0.000 1.374 67 I CB -0.529 37.432 38.000 -0.066 0.000 1.057 67 I HN 0.264 nan 8.210 nan 0.000 0.413 68 D N 0.623 121.092 120.400 0.116 0.000 2.123 68 D HA -0.229 4.411 4.640 -0.001 0.000 0.196 68 D C 1.936 178.345 176.300 0.181 0.000 0.992 68 D CA 1.388 55.452 54.000 0.107 0.000 0.833 68 D CB -0.357 40.487 40.800 0.073 0.000 0.954 68 D HN 0.263 nan 8.370 nan 0.000 0.455 69 F N 0.080 120.113 119.950 0.138 0.000 2.146 69 F HA -0.210 4.317 4.527 -0.001 0.000 0.298 69 F C 2.285 178.306 175.800 0.369 0.000 1.096 69 F CA 1.019 59.178 58.000 0.265 0.000 1.275 69 F CB -0.366 38.762 39.000 0.212 0.000 1.008 69 F HN -0.068 nan 8.300 nan 0.000 0.480 70 Y N 1.156 121.719 120.300 0.438 0.000 2.145 70 Y HA -0.220 4.330 4.550 -0.001 0.000 0.286 70 Y C 2.393 178.321 175.900 0.047 0.000 1.145 70 Y CA 2.075 60.381 58.100 0.344 0.000 1.148 70 Y CB -0.394 38.335 38.460 0.448 0.000 0.981 70 Y HN -0.046 nan 8.280 nan 0.000 0.507 71 K N -0.369 120.130 120.400 0.164 0.000 2.063 71 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 71 K C 2.258 178.736 176.600 -0.204 0.000 1.048 71 K CA 1.200 57.471 56.287 -0.026 0.000 0.928 71 K CB -0.334 32.168 32.500 0.003 0.000 0.713 71 K HN 0.410 nan 8.250 nan 0.000 0.442 72 A N 0.530 123.175 122.820 -0.292 0.000 1.970 72 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 72 A C 1.419 178.511 177.584 -0.820 0.000 1.170 72 A CA 1.141 52.813 52.037 -0.609 0.000 0.645 72 A CB -0.196 18.303 19.000 -0.835 0.000 0.816 72 A HN 0.296 nan 8.150 nan 0.000 0.447 73 H N -2.518 116.333 119.070 -0.366 0.000 3.440 73 H HA 0.350 4.905 4.556 -0.001 0.000 0.259 73 H C 2.191 177.201 175.328 -0.530 0.000 1.120 73 H CA 0.551 56.363 56.048 -0.395 0.000 1.191 73 H CB -0.086 29.378 29.762 -0.497 0.000 1.537 73 H HN 0.478 nan 8.280 nan 0.000 0.547 74 A N 1.625 123.966 122.820 -0.799 0.000 1.917 74 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 74 A C 2.310 179.415 177.584 -0.799 0.000 1.182 74 A CA 2.327 53.482 52.037 -1.468 0.000 0.633 74 A CB -0.179 17.825 19.000 -1.660 0.000 0.819 74 A HN 0.310 nan 8.150 nan 0.000 0.448 75 E N -0.229 119.665 120.200 -0.509 0.000 2.028 75 E HA -0.152 4.197 4.350 -0.001 0.000 0.190 75 E C 2.030 178.496 176.600 -0.224 0.000 0.984 75 E CA 1.761 57.975 56.400 -0.311 0.000 0.800 75 E CB -0.203 29.354 29.700 -0.239 0.000 0.758 75 E HN 0.383 nan 8.360 nan 0.000 0.448 76 K N 0.296 120.573 120.400 -0.205 0.000 2.097 76 K HA -0.016 4.304 4.320 -0.001 0.000 0.205 76 K C 1.413 177.945 176.600 -0.115 0.000 1.050 76 K CA 1.241 57.448 56.287 -0.133 0.000 0.938 76 K CB 0.124 32.556 32.500 -0.113 0.000 0.718 76 K HN -0.081 nan 8.250 nan 0.000 0.442 77 K N 0.589 120.896 120.400 -0.155 0.000 2.404 77 K HA 0.041 4.360 4.320 -0.001 0.000 0.194 77 K C -0.082 176.536 176.600 0.029 0.000 1.023 77 K CA 0.100 56.301 56.287 -0.143 0.000 1.094 77 K CB -0.235 31.956 32.500 -0.515 0.000 0.841 77 K HN 0.209 nan 8.250 nan 0.000 0.523 78 N N 1.040 119.702 118.700 -0.063 0.000 2.671 78 N HA -0.217 4.522 4.740 -0.001 0.000 0.261 78 N C -1.127 174.472 175.510 0.149 0.000 1.053 78 N CA 0.452 53.496 53.050 -0.011 0.000 0.732 78 N CB -1.458 37.047 38.487 0.029 0.000 0.887 78 N HN 0.278 nan 8.380 nan 0.000 0.546 79 F N -1.304 118.682 119.950 0.059 0.000 2.629 79 F HA 0.905 5.431 4.527 -0.001 0.000 0.316 79 F C -0.006 175.898 175.800 0.174 0.000 1.081 79 F CA -1.247 56.856 58.000 0.171 0.000 0.954 79 F CB 1.537 40.801 39.000 0.440 0.000 1.337 79 F HN 0.020 nan 8.300 nan 0.000 0.474 80 E N 0.589 121.078 120.200 0.482 0.000 2.369 80 E HA 0.731 5.080 4.350 -0.001 0.000 0.270 80 E C -2.018 174.890 176.600 0.514 0.000 0.909 80 E CA -0.866 55.801 56.400 0.446 0.000 0.775 80 E CB 2.445 32.304 29.700 0.265 0.000 1.270 80 E HN 0.667 nan 8.360 nan 0.000 0.445 81 V N 3.524 123.684 119.914 0.410 0.000 2.628 81 V HA 0.559 4.678 4.120 -0.001 0.000 0.306 81 V C -0.301 175.758 176.094 -0.058 0.000 1.045 81 V CA -0.769 61.524 62.300 -0.012 0.000 0.905 81 V CB 1.683 33.070 31.823 -0.726 0.000 0.997 81 V HN 0.801 nan 8.190 nan 0.000 0.436 82 M N 4.966 124.547 119.600 -0.033 0.000 2.151 82 M HA 0.530 5.010 4.480 -0.001 0.000 0.290 82 M C -1.429 174.960 176.300 0.148 0.000 0.965 82 M CA -0.918 54.472 55.300 0.150 0.000 0.930 82 M CB 1.555 34.328 32.600 0.287 0.000 1.560 82 M HN 0.653 nan 8.290 nan 0.000 0.438 83 L N 6.514 127.865 121.223 0.214 0.000 2.462 83 L HA 0.340 4.680 4.340 -0.001 0.000 0.272 83 L C -1.188 175.744 176.870 0.103 0.000 1.166 83 L CA 0.540 55.492 54.840 0.186 0.000 0.880 83 L CB 0.332 42.546 42.059 0.259 0.000 1.142 83 L HN 0.540 nan 8.230 nan 0.000 0.473 84 I N 5.032 125.562 120.570 -0.067 0.000 2.405 84 I HA 0.206 4.375 4.170 -0.001 0.000 0.280 84 I C 0.141 176.293 176.117 0.058 0.000 1.027 84 I CA -0.165 61.079 61.300 -0.093 0.000 1.161 84 I CB 0.749 38.384 38.000 -0.608 0.000 1.300 84 I HN 0.665 nan 8.210 nan 0.000 0.463 85 S N 5.642 121.528 115.700 0.310 0.000 2.513 85 S HA 0.265 4.735 4.470 -0.001 0.000 0.276 85 S C -0.079 174.889 174.600 0.614 0.000 1.254 85 S CA -0.231 58.247 58.200 0.463 0.000 1.053 85 S CB 0.436 64.108 63.200 0.785 0.000 0.958 85 S HN 0.475 nan 8.310 nan 0.000 0.491 86 W N 2.890 124.351 121.300 0.268 0.000 3.325 86 W HA 0.337 4.996 4.660 -0.001 0.000 0.370 86 W C 0.211 177.032 176.519 0.504 0.000 1.169 86 W CA -1.477 56.071 57.345 0.339 0.000 1.874 86 W CB -0.810 28.838 29.460 0.313 0.000 1.076 86 W HN 0.602 nan 8.180 nan 0.000 0.684 87 D N 0.332 121.136 120.400 0.673 0.000 2.382 87 D HA -0.035 4.605 4.640 -0.001 0.000 0.240 87 D C 0.959 177.640 176.300 0.634 0.000 1.146 87 D CA 0.550 54.923 54.000 0.623 0.000 0.897 87 D CB 1.214 42.302 40.800 0.481 0.000 1.197 87 D HN 0.192 nan 8.370 nan 0.000 0.432 88 E N -0.325 120.161 120.200 0.476 0.000 2.285 88 E HA -0.038 4.312 4.350 -0.001 0.000 0.194 88 E C 0.447 177.219 176.600 0.287 0.000 0.997 88 E CA 0.345 56.928 56.400 0.306 0.000 0.845 88 E CB 0.325 30.122 29.700 0.163 0.000 0.782 88 E HN 0.396 nan 8.360 nan 0.000 0.491 89 S N -1.847 113.966 115.700 0.188 0.000 2.570 89 S HA 0.594 5.063 4.470 -0.001 0.000 0.270 89 S C 0.532 174.837 174.600 -0.490 0.000 1.149 89 S CA -0.444 57.767 58.200 0.020 0.000 0.837 89 S CB 1.545 64.765 63.200 0.033 0.000 1.124 89 S HN -0.023 nan 8.310 nan 0.000 0.465 90 A N 0.885 123.397 122.820 -0.513 0.000 1.933 90 A HA -0.052 4.267 4.320 -0.001 0.000 0.218 90 A C 1.943 179.383 177.584 -0.240 0.000 1.175 90 A CA 1.964 53.608 52.037 -0.655 0.000 0.628 90 A CB -1.164 17.741 19.000 -0.158 0.000 0.814 90 A HN 0.982 nan 8.150 nan 0.000 0.444 91 E N -0.143 119.996 120.200 -0.102 0.000 2.051 91 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 91 E C 1.367 177.977 176.600 0.015 0.000 0.991 91 E CA 1.423 57.816 56.400 -0.011 0.000 0.799 91 E CB -0.094 29.610 29.700 0.006 0.000 0.748 91 E HN 0.544 nan 8.360 nan 0.000 0.449 92 D N -0.050 120.354 120.400 0.006 0.000 2.117 92 D HA -0.184 4.456 4.640 -0.001 0.000 0.197 92 D C 1.687 178.050 176.300 0.106 0.000 0.987 92 D CA 0.844 54.879 54.000 0.058 0.000 0.829 92 D CB -0.465 40.388 40.800 0.088 0.000 0.961 92 D HN 0.213 nan 8.370 nan 0.000 0.460 93 F N 1.973 121.851 119.950 -0.121 0.000 2.095 93 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 93 F C 2.137 177.994 175.800 0.095 0.000 1.104 93 F CA 1.468 59.453 58.000 -0.023 0.000 1.232 93 F CB 0.017 38.838 39.000 -0.299 0.000 0.987 93 F HN -0.241 nan 8.300 nan 0.000 0.475 94 K N 0.578 121.117 120.400 0.232 0.000 2.032 94 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 94 K C 1.720 178.348 176.600 0.047 0.000 1.048 94 K CA 2.136 58.525 56.287 0.170 0.000 0.927 94 K CB -0.718 31.877 32.500 0.159 0.000 0.712 94 K HN 0.314 nan 8.250 nan 0.000 0.441 95 D N -0.612 119.821 120.400 0.055 0.000 2.144 95 D HA -0.169 4.470 4.640 -0.001 0.000 0.200 95 D C 1.826 178.159 176.300 0.055 0.000 0.978 95 D CA 0.905 54.930 54.000 0.040 0.000 0.833 95 D CB -0.342 40.491 40.800 0.055 0.000 0.961 95 D HN 0.230 nan 8.370 nan 0.000 0.470 96 Y N 0.272 120.524 120.300 -0.080 0.000 2.184 96 Y HA -0.211 4.339 4.550 -0.000 0.000 0.290 96 Y C 2.185 178.010 175.900 -0.125 0.000 1.129 96 Y CA 0.901 58.948 58.100 -0.088 0.000 1.144 96 Y CB -0.769 37.652 38.460 -0.065 0.000 0.995 96 Y HN -0.052 nan 8.280 nan 0.000 0.513 97 Y N 0.638 120.697 120.300 -0.402 0.000 2.333 97 Y HA -0.083 4.466 4.550 -0.001 0.000 0.290 97 Y C 2.304 177.987 175.900 -0.362 0.000 1.144 97 Y CA 0.978 58.772 58.100 -0.510 0.000 1.228 97 Y CB -0.845 37.178 38.460 -0.730 0.000 0.985 97 Y HN 0.144 nan 8.280 nan 0.000 0.542 98 A N 0.209 122.802 122.820 -0.378 0.000 2.070 98 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 98 A C 2.114 179.460 177.584 -0.396 0.000 1.159 98 A CA 1.610 53.418 52.037 -0.381 0.000 0.656 98 A CB -0.489 18.400 19.000 -0.185 0.000 0.800 98 A HN 0.521 nan 8.150 nan 0.000 0.453 99 K N -1.105 119.069 120.400 -0.376 0.000 2.459 99 K HA 0.193 4.512 4.320 -0.001 0.000 0.193 99 K C 0.014 176.308 176.600 -0.510 0.000 1.030 99 K CA 0.194 56.272 56.287 -0.349 0.000 1.026 99 K CB 0.043 32.393 32.500 -0.250 0.000 0.809 99 K HN 0.502 nan 8.250 nan 0.000 0.504 100 M N 1.425 120.598 119.600 -0.712 0.000 2.363 100 M HA 0.171 4.650 4.480 -0.001 0.000 0.343 100 M C -1.790 173.914 176.300 -0.994 0.000 1.165 100 M CA -1.916 52.739 55.300 -1.075 0.000 1.046 100 M CB 1.427 33.333 32.600 -1.157 0.000 1.648 100 M HN -0.209 nan 8.290 nan 0.000 0.452 101 P HA 0.069 nan 4.420 nan 0.000 0.261 101 P C -0.786 176.329 177.300 -0.307 0.000 1.268 101 P CA 0.515 63.289 63.100 -0.544 0.000 0.833 101 P CB 0.073 31.554 31.700 -0.365 0.000 1.231 102 W N 0.632 121.808 121.300 -0.207 0.000 2.474 102 W HA 0.577 5.236 4.660 -0.001 0.000 0.567 102 W C -0.053 176.576 176.519 0.184 0.000 1.678 102 W CA -1.078 56.232 57.345 -0.058 0.000 1.707 102 W CB -0.888 28.434 29.460 -0.230 0.000 2.723 102 W HN -0.401 nan 8.180 nan 0.000 0.739 103 L N 1.482 123.084 121.223 0.632 0.000 2.448 103 L HA 0.807 5.146 4.340 -0.001 0.000 0.258 103 L C 0.007 177.107 176.870 0.383 0.000 1.104 103 L CA -1.338 53.772 54.840 0.450 0.000 0.800 103 L CB 0.693 42.928 42.059 0.293 0.000 1.241 103 L HN 0.651 nan 8.230 nan 0.000 0.472 104 A N 1.048 123.932 122.820 0.108 0.000 2.520 104 A HA 0.571 4.891 4.320 -0.001 0.000 0.298 104 A C -1.321 176.311 177.584 0.079 0.000 1.051 104 A CA -0.542 51.471 52.037 -0.040 0.000 0.690 104 A CB 1.526 20.147 19.000 -0.631 0.000 1.281 104 A HN 0.502 nan 8.150 nan 0.000 0.402 105 L N 2.971 124.288 121.223 0.158 0.000 2.410 105 L HA 0.444 4.784 4.340 -0.001 0.000 0.273 105 L C -2.195 174.741 176.870 0.109 0.000 1.144 105 L CA -1.122 53.812 54.840 0.157 0.000 0.863 105 L CB 0.088 42.274 42.059 0.212 0.000 1.140 105 L HN 0.418 nan 8.230 nan 0.000 0.463 106 P HA -0.086 nan 4.420 nan 0.000 0.264 106 P C 0.237 177.430 177.300 -0.180 0.000 1.183 106 P CA 0.284 63.366 63.100 -0.030 0.000 0.763 106 P CB 0.230 31.933 31.700 0.005 0.000 0.807 107 F N 3.694 123.230 119.950 -0.691 0.000 2.161 107 F HA -0.228 4.298 4.527 -0.001 0.000 0.300 107 F C 1.618 177.244 175.800 -0.291 0.000 1.089 107 F CA 1.780 59.330 58.000 -0.750 0.000 1.282 107 F CB -0.257 38.050 39.000 -1.155 0.000 1.010 107 F HN 0.301 nan 8.300 nan 0.000 0.485 108 E N -0.355 119.733 120.200 -0.186 0.000 2.265 108 E HA -0.189 4.161 4.350 -0.001 0.000 0.196 108 E C 0.793 177.279 176.600 -0.190 0.000 0.996 108 E CA 1.084 57.389 56.400 -0.159 0.000 0.832 108 E CB -0.538 29.138 29.700 -0.040 0.000 0.756 108 E HN 0.255 nan 8.360 nan 0.000 0.491 109 D N 0.401 120.710 120.400 -0.151 0.000 2.619 109 D HA 0.043 4.683 4.640 -0.001 0.000 0.224 109 D C 0.602 176.839 176.300 -0.104 0.000 1.133 109 D CA -0.059 53.898 54.000 -0.071 0.000 1.017 109 D CB -0.005 40.821 40.800 0.044 0.000 1.077 109 D HN -0.092 nan 8.370 nan 0.000 0.503 110 R N 1.351 121.735 120.500 -0.194 0.000 2.075 110 R HA -0.041 4.299 4.340 -0.001 0.000 0.232 110 R C 1.674 177.946 176.300 -0.048 0.000 1.126 110 R CA 0.726 56.714 56.100 -0.186 0.000 0.963 110 R CB -0.071 30.081 30.300 -0.247 0.000 0.858 110 R HN 0.380 nan 8.270 nan 0.000 0.435 111 K N -0.244 120.132 120.400 -0.039 0.000 2.148 111 K HA -0.049 4.271 4.320 -0.001 0.000 0.204 111 K C 2.108 178.853 176.600 0.242 0.000 1.050 111 K CA 1.247 57.565 56.287 0.053 0.000 0.942 111 K CB -0.217 32.221 32.500 -0.102 0.000 0.724 111 K HN 0.257 nan 8.250 nan 0.000 0.446 112 G N 1.713 110.680 108.800 0.278 0.000 2.408 112 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.217 112 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.217 112 G C 1.415 176.471 174.900 0.260 0.000 1.150 112 G CA 0.394 45.681 45.100 0.312 0.000 0.776 112 G HN 0.130 nan 8.290 nan 0.000 0.542 113 M N 0.925 120.638 119.600 0.188 0.000 2.117 113 M HA -0.020 4.460 4.480 -0.001 0.000 0.262 113 M C 2.200 178.654 176.300 0.256 0.000 1.065 113 M CA 1.664 57.092 55.300 0.212 0.000 1.114 113 M CB -0.691 32.014 32.600 0.174 0.000 1.361 113 M HN 0.351 nan 8.290 nan 0.000 0.408 114 E N -0.589 119.725 120.200 0.189 0.000 2.077 114 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 114 E C 1.795 178.519 176.600 0.207 0.000 0.989 114 E CA 1.458 57.953 56.400 0.159 0.000 0.800 114 E CB -0.444 29.316 29.700 0.100 0.000 0.746 114 E HN 0.520 nan 8.360 nan 0.000 0.452 115 F N 1.415 121.417 119.950 0.086 0.000 2.095 115 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 115 F C 1.842 177.658 175.800 0.027 0.000 1.104 115 F CA 1.379 59.404 58.000 0.040 0.000 1.232 115 F CB -0.119 38.891 39.000 0.018 0.000 0.987 115 F HN -0.082 nan 8.300 nan 0.000 0.475 116 L N -0.943 120.327 121.223 0.078 0.000 2.109 116 L HA -0.179 4.160 4.340 -0.001 0.000 0.207 116 L C 2.337 179.348 176.870 0.236 0.000 1.086 116 L CA 1.544 56.413 54.840 0.048 0.000 0.760 116 L CB -1.098 41.031 42.059 0.116 0.000 0.910 116 L HN 0.093 nan 8.230 nan 0.000 0.437 117 T N -0.972 113.783 114.554 0.334 0.000 2.708 117 T HA -0.193 4.157 4.350 -0.001 0.000 0.266 117 T C 1.950 176.685 174.700 0.058 0.000 1.037 117 T CA 2.090 64.347 62.100 0.261 0.000 1.146 117 T CB -0.319 68.779 68.868 0.382 0.000 0.865 117 T HN 0.567 nan 8.240 nan 0.000 0.435 118 T N -0.198 114.357 114.554 0.001 0.000 2.942 118 T HA 0.096 4.445 4.350 -0.001 0.000 0.265 118 T C 2.276 176.878 174.700 -0.163 0.000 1.062 118 T CA 1.205 63.268 62.100 -0.062 0.000 1.139 118 T CB -0.857 67.981 68.868 -0.050 0.000 0.883 118 T HN 0.345 nan 8.240 nan 0.000 0.468 119 G N 0.756 109.359 108.800 -0.327 0.000 2.440 119 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.218 119 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.218 119 G C 0.934 175.553 174.900 -0.469 0.000 1.154 119 G CA 0.531 45.306 45.100 -0.541 0.000 0.767 119 G HN 0.555 nan 8.290 nan 0.000 0.552 120 F N 0.734 120.610 119.950 -0.124 0.000 2.693 120 F HA 0.265 4.791 4.527 -0.001 0.000 0.303 120 F C 0.579 176.302 175.800 -0.128 0.000 1.097 120 F CA -0.725 57.209 58.000 -0.109 0.000 1.330 120 F CB 0.225 39.152 39.000 -0.121 0.000 1.067 120 F HN 0.025 nan 8.300 nan 0.000 0.565 121 D N 0.752 121.157 120.400 0.008 0.000 2.699 121 D HA -0.148 4.491 4.640 -0.001 0.000 0.239 121 D C -0.447 175.840 176.300 -0.021 0.000 1.136 121 D CA 0.305 54.300 54.000 -0.007 0.000 0.668 121 D CB -1.235 39.564 40.800 -0.001 0.000 1.060 121 D HN -0.035 nan 8.370 nan 0.000 0.429 122 V N 1.312 121.188 119.914 -0.063 0.000 2.405 122 V HA 0.027 4.147 4.120 -0.001 0.000 0.264 122 V C 1.503 177.665 176.094 0.114 0.000 1.048 122 V CA 0.267 62.495 62.300 -0.120 0.000 0.966 122 V CB 1.454 32.994 31.823 -0.472 0.000 1.015 122 V HN 0.041 nan 8.190 nan 0.000 0.477 123 K N 2.467 122.926 120.400 0.098 0.000 2.360 123 K HA 0.231 4.551 4.320 -0.001 0.000 0.196 123 K C 0.611 177.378 176.600 0.279 0.000 1.049 123 K CA 0.295 56.694 56.287 0.186 0.000 1.049 123 K CB 0.894 33.445 32.500 0.085 0.000 0.881 123 K HN 0.767 nan 8.250 nan 0.000 0.542 124 S N 0.203 115.997 115.700 0.156 0.000 2.596 124 S HA 0.720 5.189 4.470 -0.001 0.000 0.270 124 S C -0.460 174.015 174.600 -0.209 0.000 1.155 124 S CA -1.094 57.160 58.200 0.090 0.000 0.827 124 S CB 1.578 64.809 63.200 0.052 0.000 1.130 124 S HN 0.156 nan 8.310 nan 0.000 0.467 125 I N -1.773 118.643 120.570 -0.257 0.000 2.892 125 I HA 0.748 4.917 4.170 -0.001 0.000 0.306 125 I C -2.884 173.100 176.117 -0.221 0.000 1.078 125 I CA -2.858 58.209 61.300 -0.388 0.000 1.032 125 I CB 2.197 39.792 38.000 -0.675 0.000 1.229 125 I HN 0.432 nan 8.210 nan 0.000 0.435 126 P HA 0.269 nan 4.420 nan 0.000 0.275 126 P C -0.764 176.429 177.300 -0.177 0.000 1.227 126 P CA 0.074 63.083 63.100 -0.151 0.000 0.781 126 P CB 1.229 32.962 31.700 0.054 0.000 0.906 127 T N 2.788 117.285 114.554 -0.096 0.000 2.893 127 T HA 0.491 4.840 4.350 -0.001 0.000 0.293 127 T C -0.923 173.876 174.700 0.165 0.000 1.027 127 T CA -0.354 61.707 62.100 -0.065 0.000 0.988 127 T CB 1.151 69.905 68.868 -0.189 0.000 1.043 127 T HN 0.238 nan 8.240 nan 0.000 0.461 128 L N 3.883 125.151 121.223 0.074 0.000 2.404 128 L HA 0.720 5.060 4.340 -0.001 0.000 0.272 128 L C -1.339 175.592 176.870 0.103 0.000 0.980 128 L CA -0.519 54.404 54.840 0.139 0.000 0.836 128 L CB 1.485 43.538 42.059 -0.010 0.000 1.238 128 L HN 0.471 nan 8.230 nan 0.000 0.408 129 V N 4.248 124.253 119.914 0.152 0.000 2.417 129 V HA 0.754 4.873 4.120 -0.001 0.000 0.291 129 V C 0.605 176.678 176.094 -0.034 0.000 1.024 129 V CA -0.443 61.837 62.300 -0.033 0.000 0.861 129 V CB 1.491 33.099 31.823 -0.358 0.000 0.985 129 V HN 0.852 nan 8.190 nan 0.000 0.436 130 G N 3.248 111.999 108.800 -0.081 0.000 2.348 130 G HA2 0.655 4.614 3.960 -0.001 0.000 0.312 130 G HA3 0.655 4.614 3.960 -0.001 0.000 0.312 130 G C -0.628 174.037 174.900 -0.391 0.000 1.126 130 G CA -0.354 44.472 45.100 -0.458 0.000 0.865 130 G HN 1.047 nan 8.290 nan 0.000 0.474 131 V N -0.285 119.342 119.914 -0.479 0.000 3.078 131 V HA 0.686 4.805 4.120 -0.001 0.000 0.311 131 V C -0.596 175.375 176.094 -0.205 0.000 1.138 131 V CA -1.317 60.843 62.300 -0.233 0.000 1.007 131 V CB 2.148 33.871 31.823 -0.167 0.000 1.045 131 V HN 0.718 nan 8.190 nan 0.000 0.432 132 E N 2.061 122.229 120.200 -0.053 0.000 2.194 132 E HA 0.560 4.910 4.350 -0.001 0.000 0.284 132 E C 1.023 177.654 176.600 0.052 0.000 1.035 132 E CA 0.095 56.479 56.400 -0.027 0.000 0.836 132 E CB 1.917 31.616 29.700 -0.001 0.000 1.070 132 E HN 0.948 nan 8.360 nan 0.000 0.401 133 A N 4.342 127.187 122.820 0.041 0.000 1.883 133 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 133 A C 1.463 179.114 177.584 0.112 0.000 1.186 133 A CA 1.672 53.769 52.037 0.100 0.000 0.624 133 A CB -0.203 18.845 19.000 0.080 0.000 0.822 133 A HN 0.583 nan 8.150 nan 0.000 0.444 134 D N -0.222 120.222 120.400 0.073 0.000 2.084 134 D HA -0.113 4.526 4.640 -0.001 0.000 0.196 134 D C 2.523 178.860 176.300 0.062 0.000 0.985 134 D CA 2.059 56.096 54.000 0.062 0.000 0.826 134 D CB -0.410 40.414 40.800 0.039 0.000 0.978 134 D HN 0.579 nan 8.370 nan 0.000 0.456 135 S N -1.058 114.677 115.700 0.059 0.000 2.446 135 S HA 0.178 4.648 4.470 -0.001 0.000 0.225 135 S C 1.863 176.505 174.600 0.069 0.000 1.016 135 S CA 1.074 59.305 58.200 0.052 0.000 0.943 135 S CB 0.299 63.523 63.200 0.040 0.000 0.786 135 S HN 0.348 nan 8.310 nan 0.000 0.508 136 G N 1.291 110.164 108.800 0.122 0.000 2.159 136 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.256 136 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.256 136 G C -0.131 174.913 174.900 0.241 0.000 0.977 136 G CA 0.089 45.306 45.100 0.196 0.000 0.652 136 G HN 0.562 nan 8.290 nan 0.000 0.531 137 N N 0.262 119.057 118.700 0.158 0.000 2.444 137 N HA 0.511 5.251 4.740 -0.001 0.000 0.255 137 N C 0.663 176.277 175.510 0.173 0.000 1.255 137 N CA -0.168 52.967 53.050 0.142 0.000 0.933 137 N CB 0.472 39.003 38.487 0.072 0.000 1.143 137 N HN 0.184 nan 8.380 nan 0.000 0.453 138 I N 1.738 122.409 120.570 0.168 0.000 2.392 138 I HA 0.244 4.414 4.170 -0.001 0.000 0.295 138 I C 1.372 177.519 176.117 0.050 0.000 0.985 138 I CA -0.310 61.080 61.300 0.150 0.000 1.221 138 I CB 0.908 39.060 38.000 0.252 0.000 1.366 138 I HN 0.515 nan 8.210 nan 0.000 0.467 139 I N 2.357 122.917 120.570 -0.017 0.000 2.685 139 I HA 0.037 4.207 4.170 -0.001 0.000 0.251 139 I C 0.896 177.007 176.117 -0.009 0.000 1.102 139 I CA 0.899 62.171 61.300 -0.047 0.000 1.442 139 I CB 0.358 38.274 38.000 -0.140 0.000 1.194 139 I HN 0.701 nan 8.210 nan 0.000 0.448 140 T N -1.123 113.427 114.554 -0.007 0.000 2.827 140 T HA 0.162 4.511 4.350 -0.001 0.000 0.328 140 T C 0.203 174.891 174.700 -0.019 0.000 1.598 140 T CA -0.074 62.034 62.100 0.012 0.000 1.043 140 T CB 1.252 70.147 68.868 0.045 0.000 1.447 140 T HN 0.220 nan 8.240 nan 0.000 0.491 141 T N 0.348 114.884 114.554 -0.030 0.000 3.069 141 T HA 0.280 4.629 4.350 -0.001 0.000 0.252 141 T C 0.671 175.324 174.700 -0.078 0.000 1.053 141 T CA 0.079 62.135 62.100 -0.075 0.000 0.964 141 T CB 0.013 68.846 68.868 -0.058 0.000 1.005 141 T HN 0.575 nan 8.240 nan 0.000 0.532 142 Q N 0.352 120.109 119.800 -0.071 0.000 2.302 142 Q HA 0.567 4.907 4.340 -0.001 0.000 0.332 142 Q C 1.425 177.314 176.000 -0.185 0.000 0.913 142 Q CA -0.302 55.425 55.803 -0.126 0.000 1.098 142 Q CB 0.777 29.447 28.738 -0.115 0.000 1.236 142 Q HN 0.569 nan 8.270 nan 0.000 0.436 143 A N 0.759 123.491 122.820 -0.146 0.000 2.066 143 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 143 A C 2.035 179.344 177.584 -0.459 0.000 1.157 143 A CA 0.770 52.654 52.037 -0.256 0.000 0.670 143 A CB -0.164 18.842 19.000 0.010 0.000 0.804 143 A HN 0.334 nan 8.150 nan 0.000 0.453 144 R N -0.233 120.045 120.500 -0.369 0.000 2.083 144 R HA -0.151 4.188 4.340 -0.001 0.000 0.237 144 R C 2.029 178.044 176.300 -0.475 0.000 1.137 144 R CA 2.202 58.002 56.100 -0.500 0.000 0.951 144 R CB -0.803 29.114 30.300 -0.637 0.000 0.851 144 R HN 0.449 nan 8.270 nan 0.000 0.434 145 T N 1.192 115.498 114.554 -0.413 0.000 2.685 145 T HA -0.180 4.169 4.350 -0.001 0.000 0.268 145 T C 1.710 176.144 174.700 -0.442 0.000 1.034 145 T CA 1.772 63.660 62.100 -0.354 0.000 1.149 145 T CB -0.074 68.618 68.868 -0.293 0.000 0.860 145 T HN 0.200 nan 8.240 nan 0.000 0.449 146 M N 0.369 119.542 119.600 -0.712 0.000 2.447 146 M HA 0.144 4.624 4.480 -0.001 0.000 0.264 146 M C 2.380 178.090 176.300 -0.982 0.000 1.095 146 M CA 0.432 55.096 55.300 -1.060 0.000 1.125 146 M CB -1.198 30.141 32.600 -2.102 0.000 1.389 146 M HN 0.116 nan 8.290 nan 0.000 0.459 147 V N 0.010 119.399 119.914 -0.874 0.000 2.407 147 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 147 V C 2.497 178.475 176.094 -0.194 0.000 1.055 147 V CA 1.399 63.327 62.300 -0.620 0.000 1.049 147 V CB -0.621 30.901 31.823 -0.501 0.000 0.662 147 V HN 0.210 nan 8.190 nan 0.000 0.455 148 V N -0.291 119.534 119.914 -0.149 0.000 2.346 148 V HA -0.195 3.925 4.120 -0.001 0.000 0.244 148 V C 2.300 178.366 176.094 -0.047 0.000 1.037 148 V CA 2.180 64.457 62.300 -0.038 0.000 1.029 148 V CB -0.588 31.211 31.823 -0.039 0.000 0.663 148 V HN 0.518 nan 8.190 nan 0.000 0.454 149 K N -0.113 120.214 120.400 -0.123 0.000 2.228 149 K HA -0.112 4.207 4.320 -0.001 0.000 0.202 149 K C 0.639 177.231 176.600 -0.013 0.000 1.051 149 K CA 1.338 57.577 56.287 -0.080 0.000 0.960 149 K CB 0.144 32.563 32.500 -0.135 0.000 0.743 149 K HN 0.426 nan 8.250 nan 0.000 0.458 150 D N 0.358 120.762 120.400 0.006 0.000 2.749 150 D HA 0.148 4.787 4.640 -0.001 0.000 0.338 150 D C -1.960 174.537 176.300 0.329 0.000 1.236 150 D CA -2.191 51.915 54.000 0.175 0.000 0.845 150 D CB 1.253 42.226 40.800 0.288 0.000 1.080 150 D HN 0.028 nan 8.370 nan 0.000 0.497 151 P HA -0.083 nan 4.420 nan 0.000 0.225 151 P C 0.601 178.118 177.300 0.361 0.000 1.148 151 P CA 0.703 64.043 63.100 0.400 0.000 0.779 151 P CB 0.558 32.410 31.700 0.254 0.000 0.780 152 E N -0.528 119.815 120.200 0.239 0.000 2.479 152 E HA 0.215 4.564 4.350 -0.001 0.000 0.193 152 E C 1.123 177.697 176.600 -0.044 0.000 1.049 152 E CA 0.093 56.592 56.400 0.165 0.000 0.870 152 E CB -0.424 29.357 29.700 0.134 0.000 0.944 152 E HN 0.151 nan 8.360 nan 0.000 0.492 153 A N 1.324 124.153 122.820 0.014 0.000 2.832 153 A HA -0.331 3.988 4.320 -0.001 0.000 0.280 153 A C 1.371 178.984 177.584 0.049 0.000 1.464 153 A CA 1.432 53.470 52.037 0.001 0.000 0.804 153 A CB -2.200 16.378 19.000 -0.703 0.000 1.020 153 A HN 0.305 nan 8.150 nan 0.000 0.563 154 K N -0.726 119.755 120.400 0.136 0.000 2.097 154 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 154 K C 0.481 177.146 176.600 0.109 0.000 1.049 154 K CA 1.517 57.867 56.287 0.105 0.000 0.933 154 K CB -0.078 32.491 32.500 0.114 0.000 0.717 154 K HN 0.643 nan 8.250 nan 0.000 0.442 155 D N -0.376 120.135 120.400 0.185 0.000 2.440 155 D HA 0.028 4.668 4.640 -0.001 0.000 0.216 155 D C -0.127 176.052 176.300 -0.200 0.000 1.150 155 D CA -0.277 53.797 54.000 0.124 0.000 0.832 155 D CB -0.106 40.864 40.800 0.283 0.000 0.992 155 D HN -0.004 nan 8.370 nan 0.000 0.502 156 F N 3.740 123.317 119.950 -0.622 0.000 2.602 156 F HA 0.086 4.612 4.527 -0.001 0.000 0.367 156 F C -1.256 174.169 175.800 -0.625 0.000 1.126 156 F CA -1.128 56.133 58.000 -1.232 0.000 1.321 156 F CB 0.870 39.377 39.000 -0.821 0.000 1.094 156 F HN -0.145 nan 8.300 nan 0.000 0.594 157 P HA 0.026 nan 4.420 nan 0.000 0.254 157 P C -1.070 175.783 177.300 -0.745 0.000 1.494 157 P CA 0.145 62.149 63.100 -1.827 0.000 0.961 157 P CB -0.169 30.659 31.700 -1.454 0.000 1.493 158 W N -0.698 120.475 121.300 -0.213 0.000 5.432 158 W HA -0.101 4.559 4.660 -0.000 0.000 0.413 158 W C -2.322 174.131 176.519 -0.109 0.000 1.618 158 W CA -1.037 56.236 57.345 -0.119 0.000 0.942 158 W CB -2.807 26.590 29.460 -0.105 0.000 2.830 158 W HN 0.247 nan 8.180 nan 0.000 1.362 159 P HA -0.008 nan 4.420 nan 0.000 0.268 159 P C 0.783 178.109 177.300 0.042 0.000 1.205 159 P CA 0.428 63.538 63.100 0.018 0.000 0.771 159 P CB 0.664 32.355 31.700 -0.015 0.000 0.858 160 N N 1.916 120.635 118.700 0.031 0.000 2.738 160 N HA -0.145 4.594 4.740 -0.001 0.000 0.249 160 N C 0.590 176.113 175.510 0.022 0.000 1.047 160 N CA 0.620 53.684 53.050 0.024 0.000 0.707 160 N CB -1.513 36.985 38.487 0.019 0.000 0.937 160 N HN 0.097 nan 8.380 nan 0.000 0.545 161 V N -0.018 119.910 119.914 0.023 0.000 2.568 161 V HA -0.242 3.878 4.120 -0.001 0.000 0.253 161 V C 1.889 177.971 176.094 -0.020 0.000 1.072 161 V CA 2.198 64.494 62.300 -0.007 0.000 1.084 161 V CB -0.332 31.464 31.823 -0.046 0.000 0.676 161 V HN 0.444 nan 8.190 nan 0.000 0.469 162 E N 0.597 120.789 120.200 -0.013 0.000 2.331 162 E HA -0.136 4.213 4.350 -0.001 0.000 0.199 162 E C 2.144 178.738 176.600 -0.010 0.000 1.008 162 E CA 1.083 57.474 56.400 -0.014 0.000 0.843 162 E CB -0.479 29.218 29.700 -0.005 0.000 0.761 162 E HN 0.644 nan 8.360 nan 0.000 0.507 163 A N 0.449 123.267 122.820 -0.004 0.000 2.067 163 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 163 A C 0.941 178.521 177.584 -0.007 0.000 1.158 163 A CA 0.471 52.507 52.037 -0.002 0.000 0.661 163 A CB -0.077 18.926 19.000 0.004 0.000 0.801 163 A HN -0.026 nan 8.150 nan 0.000 0.452 164 K N 1.442 121.835 120.400 -0.013 0.000 2.485 164 K HA 0.183 4.502 4.320 -0.001 0.000 0.277 164 K C 0.425 177.015 176.600 -0.017 0.000 0.990 164 K CA 0.405 56.681 56.287 -0.018 0.000 0.994 164 K CB 0.302 32.784 32.500 -0.030 0.000 0.906 164 K HN 0.378 nan 8.250 nan 0.000 0.488 165 K N 0.000 120.391 120.400 -0.015 0.000 2.780 165 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 165 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 165 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543