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 1i21_1_Y DATA FIRST_RESID 3 DATA SEQUENCE LPDGFYIRRX EEGDLEQVTE TLKVLTTVGT ITPESFCKLI KYWNEATVWN DATA SEQUENCE DNEDKKIXQY NPXVIVDKRT ETVAATGNII IERKIIHELG LCGHIEDIAV DATA SEQUENCE NSKYQGQGLG KLLIDQLVTI GFDYGCYKII LDCDEKNVKF YEKCGFSNAG DATA SEQUENCE VEXQIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.929 176.870 0.099 0.000 1.165 3 L CA 0.000 54.875 54.840 0.058 0.000 0.813 3 L CB 0.000 42.112 42.059 0.089 0.000 0.961 4 P HA 0.103 nan 4.420 nan 0.000 0.268 4 P C -0.921 176.550 177.300 0.285 0.000 1.208 4 P CA -0.226 62.988 63.100 0.190 0.000 0.777 4 P CB 0.369 32.187 31.700 0.197 0.000 0.875 5 D N 0.157 120.678 120.400 0.201 0.000 2.525 5 D HA 0.263 4.903 4.640 0.000 0.000 0.235 5 D C 1.363 177.732 176.300 0.115 0.000 1.137 5 D CA 1.633 55.716 54.000 0.138 0.000 0.868 5 D CB -0.161 40.693 40.800 0.090 0.000 1.180 5 D HN 0.688 nan 8.370 nan 0.000 0.465 6 G N 2.095 110.909 108.800 0.024 0.000 2.199 6 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 6 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 6 G C 0.136 174.844 174.900 -0.319 0.000 0.982 6 G CA 0.142 45.146 45.100 -0.159 0.000 0.632 6 G HN 0.444 nan 8.290 nan 0.000 0.529 7 F N 0.195 120.175 119.950 0.050 0.000 2.507 7 F HA 0.778 5.305 4.527 0.000 0.000 0.327 7 F C 0.320 176.160 175.800 0.067 0.000 1.068 7 F CA -0.956 57.037 58.000 -0.012 0.000 0.965 7 F CB 1.621 40.584 39.000 -0.060 0.000 1.192 7 F HN 0.301 nan 8.300 nan 0.000 0.476 8 Y N 0.711 121.114 120.300 0.171 0.000 2.625 8 Y HA 0.783 5.333 4.550 0.000 0.000 0.338 8 Y C -1.877 174.072 175.900 0.082 0.000 1.123 8 Y CA -1.967 56.189 58.100 0.093 0.000 1.046 8 Y CB 1.279 39.767 38.460 0.047 0.000 1.299 8 Y HN 0.589 nan 8.280 nan 0.000 0.464 9 I N 3.391 124.070 120.570 0.183 0.000 2.465 9 I HA 0.697 4.867 4.170 0.000 0.000 0.291 9 I C -0.961 175.277 176.117 0.201 0.000 1.014 9 I CA -0.856 60.494 61.300 0.082 0.000 1.093 9 I CB 1.281 39.310 38.000 0.048 0.000 1.267 9 I HN 0.989 nan 8.210 nan 0.000 0.431 10 R N 5.740 126.329 120.500 0.149 0.000 2.846 10 R HA 0.584 4.924 4.340 0.000 0.000 0.263 10 R C -1.029 175.334 176.300 0.105 0.000 1.080 10 R CA -1.075 55.127 56.100 0.170 0.000 0.961 10 R CB 1.193 31.655 30.300 0.270 0.000 1.231 10 R HN 0.575 nan 8.270 nan 0.000 0.465 14 E N 0.503 120.786 120.200 0.139 0.000 2.118 14 E HA -0.165 4.186 4.350 0.000 0.000 0.195 14 E C 1.424 178.199 176.600 0.293 0.000 0.992 14 E CA 1.756 58.279 56.400 0.206 0.000 0.804 14 E CB -0.241 29.518 29.700 0.100 0.000 0.741 14 E HN 0.613 nan 8.360 nan 0.000 0.458 15 G N -0.109 108.796 108.800 0.175 0.000 2.920 15 G HA2 -0.121 3.839 3.960 0.000 0.000 0.208 15 G HA3 -0.121 3.839 3.960 0.000 0.000 0.208 15 G C 0.748 175.697 174.900 0.082 0.000 1.159 15 G CA 0.168 45.335 45.100 0.111 0.000 0.784 15 G HN 0.180 nan 8.290 nan 0.000 0.535 16 D N 0.246 120.732 120.400 0.144 0.000 2.363 16 D HA -0.018 4.622 4.640 0.000 0.000 0.226 16 D C 2.279 178.539 176.300 -0.068 0.000 1.020 16 D CA -0.199 53.852 54.000 0.086 0.000 0.892 16 D CB 0.345 41.245 40.800 0.167 0.000 0.900 16 D HN 0.252 nan 8.370 nan 0.000 0.531 17 L N 1.712 122.760 121.223 -0.291 0.000 1.965 17 L HA -0.303 4.038 4.340 0.000 0.000 0.226 17 L C 1.773 178.395 176.870 -0.412 0.000 1.083 17 L CA 2.097 56.458 54.840 -0.798 0.000 0.790 17 L CB -0.630 40.935 42.059 -0.824 0.000 0.898 17 L HN -0.182 nan 8.230 nan 0.000 0.439 18 E N -0.296 119.763 120.200 -0.235 0.000 2.033 18 E HA -0.242 4.109 4.350 0.000 0.000 0.199 18 E C 2.181 178.724 176.600 -0.096 0.000 1.011 18 E CA 1.602 57.919 56.400 -0.139 0.000 0.815 18 E CB -0.730 28.921 29.700 -0.082 0.000 0.755 18 E HN 0.549 nan 8.360 nan 0.000 0.451 19 Q N 0.234 119.996 119.800 -0.064 0.000 2.077 19 Q HA -0.129 4.211 4.340 0.000 0.000 0.206 19 Q C 2.396 178.383 176.000 -0.022 0.000 0.989 19 Q CA 1.386 57.173 55.803 -0.026 0.000 0.853 19 Q CB -0.594 28.140 28.738 -0.005 0.000 0.907 19 Q HN 0.230 nan 8.270 nan 0.000 0.418 20 V N 1.192 121.086 119.914 -0.033 0.000 2.515 20 V HA -0.214 3.906 4.120 0.000 0.000 0.250 20 V C 2.599 178.685 176.094 -0.012 0.000 1.058 20 V CA 2.009 64.312 62.300 0.004 0.000 1.064 20 V CB -1.157 30.708 31.823 0.069 0.000 0.675 20 V HN 0.569 nan 8.190 nan 0.000 0.461 21 T N 0.210 114.722 114.554 -0.070 0.000 2.737 21 T HA -0.239 4.111 4.350 0.000 0.000 0.265 21 T C 1.686 176.374 174.700 -0.021 0.000 1.038 21 T CA 1.545 63.613 62.100 -0.053 0.000 1.144 21 T CB -0.508 68.303 68.868 -0.094 0.000 0.866 21 T HN 0.763 nan 8.240 nan 0.000 0.434 22 E N 1.440 121.627 120.200 -0.022 0.000 2.338 22 E HA -0.129 4.221 4.350 0.000 0.000 0.197 22 E C 2.185 178.792 176.600 0.013 0.000 1.007 22 E CA 1.437 57.835 56.400 -0.004 0.000 0.849 22 E CB -0.607 29.091 29.700 -0.002 0.000 0.774 22 E HN 0.711 nan 8.360 nan 0.000 0.506 23 T N -0.628 113.937 114.554 0.018 0.000 3.035 23 T HA 0.080 4.430 4.350 0.000 0.000 0.259 23 T C 1.917 176.635 174.700 0.030 0.000 1.078 23 T CA 0.048 62.166 62.100 0.029 0.000 1.132 23 T CB -0.209 68.677 68.868 0.031 0.000 0.900 23 T HN 0.173 nan 8.240 nan 0.000 0.480 24 L N 0.273 121.516 121.223 0.033 0.000 2.291 24 L HA 0.179 4.519 4.340 0.000 0.000 0.214 24 L C 2.814 179.702 176.870 0.031 0.000 1.120 24 L CA 0.781 55.647 54.840 0.043 0.000 0.799 24 L CB -0.311 41.785 42.059 0.062 0.000 0.925 24 L HN 0.217 nan 8.230 nan 0.000 0.446 25 K N -0.429 119.983 120.400 0.020 0.000 2.286 25 K HA -0.162 4.158 4.320 0.000 0.000 0.203 25 K C 1.979 178.587 176.600 0.014 0.000 1.045 25 K CA 0.880 57.176 56.287 0.014 0.000 0.935 25 K CB -0.107 32.397 32.500 0.007 0.000 0.737 25 K HN 0.171 nan 8.250 nan 0.000 0.460 26 V N 1.045 120.968 119.914 0.015 0.000 2.453 26 V HA -0.212 3.908 4.120 0.000 0.000 0.247 26 V C 1.992 178.093 176.094 0.011 0.000 1.048 26 V CA 1.223 63.529 62.300 0.010 0.000 1.049 26 V CB -0.119 31.709 31.823 0.009 0.000 0.672 26 V HN 0.222 nan 8.190 nan 0.000 0.457 27 L N -0.439 120.796 121.223 0.020 0.000 2.022 27 L HA 0.108 4.449 4.340 0.000 0.000 0.204 27 L C 1.294 178.179 176.870 0.025 0.000 1.076 27 L CA 2.427 57.282 54.840 0.025 0.000 0.749 27 L CB -0.229 41.852 42.059 0.037 0.000 0.903 27 L HN 0.635 nan 8.230 nan 0.000 0.439 28 T N -5.909 108.663 114.554 0.029 0.000 2.626 28 T HA 0.305 4.655 4.350 0.000 0.000 0.299 28 T C -0.269 174.446 174.700 0.026 0.000 1.181 28 T CA -0.470 61.646 62.100 0.027 0.000 1.053 28 T CB 0.470 69.358 68.868 0.033 0.000 1.566 28 T HN -0.001 nan 8.240 nan 0.000 0.486 29 T N 1.126 115.694 114.554 0.024 0.000 2.870 29 T HA 0.400 4.750 4.350 0.000 0.000 0.300 29 T C 1.104 175.820 174.700 0.027 0.000 0.989 29 T CA -0.451 61.662 62.100 0.021 0.000 1.139 29 T CB 1.048 69.927 68.868 0.018 0.000 0.920 29 T HN 0.477 nan 8.240 nan 0.000 0.537 30 V N 2.163 122.090 119.914 0.021 0.000 2.599 30 V HA 0.460 4.580 4.120 0.000 0.000 0.237 30 V C 1.526 177.630 176.094 0.015 0.000 1.081 30 V CA 1.353 63.667 62.300 0.023 0.000 1.107 30 V CB -0.995 30.835 31.823 0.011 0.000 0.808 30 V HN 1.343 nan 8.190 nan 0.000 0.486 31 G N 0.248 109.051 108.800 0.004 0.000 2.548 31 G HA2 -0.175 3.785 3.960 0.000 0.000 0.208 31 G HA3 -0.175 3.785 3.960 0.000 0.000 0.208 31 G C -0.199 174.695 174.900 -0.010 0.000 1.308 31 G CA -0.248 44.852 45.100 0.000 0.000 0.924 31 G HN 0.297 nan 8.290 nan 0.000 0.540 32 T N 1.103 115.652 114.554 -0.009 0.000 2.738 32 T HA 0.596 4.946 4.350 0.000 0.000 0.298 32 T C 0.298 174.990 174.700 -0.014 0.000 0.962 32 T CA 0.229 62.320 62.100 -0.015 0.000 0.972 32 T CB 0.229 69.090 68.868 -0.012 0.000 0.928 32 T HN 0.580 nan 8.240 nan 0.000 0.474 33 I N 3.549 124.104 120.570 -0.025 0.000 2.447 33 I HA 0.290 4.460 4.170 0.000 0.000 0.287 33 I C 0.910 177.014 176.117 -0.023 0.000 1.023 33 I CA -0.963 60.329 61.300 -0.014 0.000 1.083 33 I CB 2.029 40.025 38.000 -0.007 0.000 1.245 33 I HN 0.565 nan 8.210 nan 0.000 0.434 34 T N 2.907 117.460 114.554 -0.001 0.000 2.868 34 T HA 0.279 4.629 4.350 0.000 0.000 0.292 34 T C -1.563 173.152 174.700 0.025 0.000 1.028 34 T CA -1.485 60.615 62.100 -0.001 0.000 1.059 34 T CB 1.193 70.063 68.868 0.003 0.000 0.991 34 T HN 0.374 nan 8.240 nan 0.000 0.531 35 P HA -0.070 nan 4.420 nan 0.000 0.218 35 P C 1.128 178.475 177.300 0.079 0.000 1.149 35 P CA 1.084 64.216 63.100 0.053 0.000 0.817 35 P CB 0.201 31.914 31.700 0.021 0.000 0.785 36 E N 0.173 120.397 120.200 0.039 0.000 2.031 36 E HA -0.112 4.238 4.350 0.000 0.000 0.193 36 E C 2.345 178.956 176.600 0.018 0.000 0.994 36 E CA 1.459 57.873 56.400 0.023 0.000 0.800 36 E CB -0.474 29.230 29.700 0.007 0.000 0.752 36 E HN 0.190 nan 8.360 nan 0.000 0.447 37 S N 0.635 116.348 115.700 0.022 0.000 2.359 37 S HA -0.187 4.283 4.470 0.000 0.000 0.224 37 S C 1.700 176.302 174.600 0.002 0.000 1.035 37 S CA 1.127 59.327 58.200 0.001 0.000 1.018 37 S CB -0.390 62.816 63.200 0.010 0.000 0.876 37 S HN 0.258 nan 8.310 nan 0.000 0.448 38 F N 1.503 121.390 119.950 -0.105 0.000 2.171 38 F HA -0.158 4.369 4.527 0.000 0.000 0.300 38 F C 2.656 178.376 175.800 -0.134 0.000 1.090 38 F CA 1.023 58.941 58.000 -0.137 0.000 1.293 38 F CB -0.650 38.289 39.000 -0.102 0.000 1.013 38 F HN 0.356 nan 8.300 nan 0.000 0.486 39 C N 1.162 120.462 119.300 -0.001 0.000 2.429 39 C HA -0.157 4.303 4.460 0.000 0.000 0.277 39 C C 2.709 177.611 174.990 -0.147 0.000 1.262 39 C CA 1.521 60.498 59.018 -0.068 0.000 1.733 39 C CB -1.278 26.466 27.740 0.008 0.000 2.010 39 C HN 0.495 nan 8.230 nan 0.000 0.483 40 K N 0.178 120.500 120.400 -0.130 0.000 2.097 40 K HA -0.093 4.227 4.320 0.000 0.000 0.205 40 K C 1.919 178.389 176.600 -0.217 0.000 1.050 40 K CA 1.447 57.653 56.287 -0.134 0.000 0.938 40 K CB -0.402 32.035 32.500 -0.105 0.000 0.718 40 K HN 0.564 nan 8.250 nan 0.000 0.442 41 L N 1.245 122.250 121.223 -0.365 0.000 2.046 41 L HA -0.157 4.183 4.340 0.000 0.000 0.208 41 L C 1.940 178.386 176.870 -0.706 0.000 1.077 41 L CA 1.351 55.838 54.840 -0.588 0.000 0.747 41 L CB -0.131 41.442 42.059 -0.810 0.000 0.896 41 L HN 0.104 nan 8.230 nan 0.000 0.432 42 I N 0.050 120.223 120.570 -0.663 0.000 2.394 42 I HA -0.261 3.909 4.170 0.000 0.000 0.251 42 I C 2.450 178.474 176.117 -0.154 0.000 1.136 42 I CA 1.310 62.356 61.300 -0.423 0.000 1.425 42 I CB -1.177 36.586 38.000 -0.395 0.000 1.079 42 I HN 0.470 nan 8.210 nan 0.000 0.425 43 K N 0.699 121.020 120.400 -0.131 0.000 2.002 43 K HA -0.273 4.047 4.320 0.000 0.000 0.209 43 K C 2.493 179.115 176.600 0.037 0.000 1.048 43 K CA 1.658 57.927 56.287 -0.030 0.000 0.930 43 K CB -0.456 32.030 32.500 -0.024 0.000 0.714 43 K HN 0.141 nan 8.250 nan 0.000 0.438 44 Y N 0.411 120.638 120.300 -0.120 0.000 2.097 44 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 44 Y C 1.745 177.695 175.900 0.082 0.000 1.152 44 Y CA 1.809 59.874 58.100 -0.058 0.000 1.136 44 Y CB -0.654 37.717 38.460 -0.150 0.000 0.975 44 Y HN 0.203 nan 8.280 nan 0.000 0.498 45 W N 0.771 121.822 121.300 -0.415 0.000 2.421 45 W HA -0.127 4.534 4.660 0.000 0.000 0.270 45 W C 1.608 177.996 176.519 -0.218 0.000 1.233 45 W CA 1.256 58.312 57.345 -0.481 0.000 1.226 45 W CB -1.025 28.212 29.460 -0.372 0.000 1.121 45 W HN 0.217 nan 8.180 nan 0.000 0.579 46 N N -0.209 118.536 118.700 0.075 0.000 2.336 46 N HA -0.059 4.681 4.740 0.000 0.000 0.189 46 N C 1.513 177.041 175.510 0.031 0.000 1.113 46 N CA 0.976 54.059 53.050 0.054 0.000 0.858 46 N CB -0.070 38.447 38.487 0.051 0.000 0.970 46 N HN 0.525 nan 8.380 nan 0.000 0.471 47 E N -0.545 119.665 120.200 0.016 0.000 2.399 47 E HA 0.231 4.582 4.350 0.000 0.000 0.205 47 E C 0.244 176.855 176.600 0.019 0.000 0.906 47 E CA -0.227 56.191 56.400 0.031 0.000 0.998 47 E CB 0.154 29.892 29.700 0.063 0.000 1.002 47 E HN 0.000 nan 8.360 nan 0.000 0.501 48 A N 2.236 125.031 122.820 -0.041 0.000 2.491 48 A HA 0.311 4.631 4.320 0.000 0.000 0.261 48 A C 0.317 177.894 177.584 -0.013 0.000 1.101 48 A CA 0.340 52.362 52.037 -0.026 0.000 0.772 48 A CB -0.168 18.739 19.000 -0.156 0.000 1.043 48 A HN 0.376 nan 8.150 nan 0.000 0.501 49 T N -0.490 114.067 114.554 0.006 0.000 2.924 49 T HA 0.620 4.970 4.350 0.000 0.000 0.291 49 T C -0.526 174.160 174.700 -0.024 0.000 1.045 49 T CA -0.784 61.298 62.100 -0.030 0.000 1.015 49 T CB 1.432 70.290 68.868 -0.017 0.000 1.103 49 T HN 0.424 nan 8.240 nan 0.000 0.496 50 V N 2.567 122.425 119.914 -0.093 0.000 2.383 50 V HA 0.312 4.433 4.120 0.000 0.000 0.275 50 V C -0.180 175.878 176.094 -0.059 0.000 1.036 50 V CA -1.055 61.203 62.300 -0.069 0.000 0.889 50 V CB 0.766 32.493 31.823 -0.160 0.000 0.985 50 V HN 0.971 nan 8.190 nan 0.000 0.459 51 W N 8.582 129.852 121.300 -0.049 0.000 2.295 51 W HA 0.225 4.885 4.660 0.000 0.000 0.335 51 W C 0.288 176.786 176.519 -0.035 0.000 1.351 51 W CA 0.094 57.420 57.345 -0.032 0.000 1.273 51 W CB 0.175 29.626 29.460 -0.014 0.000 1.214 51 W HN 0.790 nan 8.180 nan 0.000 0.563 52 N N 4.241 122.113 118.700 -1.381 0.000 2.610 52 N HA 0.139 4.879 4.740 0.000 0.000 0.264 52 N C -1.037 173.880 175.510 -0.988 0.000 1.348 52 N CA -0.563 51.658 53.050 -1.382 0.000 0.819 52 N CB 1.641 39.748 38.487 -0.634 0.000 1.521 52 N HN 0.590 nan 8.380 nan 0.000 0.497 53 D N -0.247 119.769 120.400 -0.639 0.000 2.643 53 D HA 0.103 4.744 4.640 0.000 0.000 0.244 53 D C -0.813 175.421 176.300 -0.111 0.000 1.257 53 D CA -0.295 53.599 54.000 -0.177 0.000 0.831 53 D CB -0.574 40.264 40.800 0.064 0.000 1.043 53 D HN 0.433 nan 8.370 nan 0.000 0.488 54 N N 0.807 119.414 118.700 -0.155 0.000 2.444 54 N HA -0.009 4.731 4.740 0.000 0.000 0.255 54 N C 0.900 176.380 175.510 -0.050 0.000 1.255 54 N CA -0.407 52.591 53.050 -0.087 0.000 0.933 54 N CB 1.230 39.662 38.487 -0.091 0.000 1.143 54 N HN -0.076 nan 8.380 nan 0.000 0.453 55 E N 0.512 120.697 120.200 -0.025 0.000 2.031 55 E HA -0.142 4.208 4.350 0.000 0.000 0.193 55 E C -0.271 176.324 176.600 -0.009 0.000 0.994 55 E CA 1.452 57.847 56.400 -0.009 0.000 0.800 55 E CB 0.128 29.827 29.700 -0.002 0.000 0.752 55 E HN 0.496 nan 8.360 nan 0.000 0.447 56 D N -0.530 119.863 120.400 -0.011 0.000 2.772 56 D HA 0.192 4.832 4.640 0.000 0.000 0.326 56 D C -1.429 174.866 176.300 -0.007 0.000 1.207 56 D CA -0.223 53.774 54.000 -0.006 0.000 0.777 56 D CB -0.032 40.769 40.800 0.002 0.000 1.169 56 D HN -0.095 nan 8.370 nan 0.000 0.506 57 K N 0.890 121.276 120.400 -0.024 0.000 2.426 57 K HA 0.406 4.726 4.320 0.000 0.000 0.254 57 K C -1.005 175.569 176.600 -0.044 0.000 0.936 57 K CA -0.856 55.419 56.287 -0.020 0.000 0.801 57 K CB 1.410 33.893 32.500 -0.029 0.000 1.139 57 K HN -0.095 nan 8.250 nan 0.000 0.424 58 K N 5.811 126.202 120.400 -0.015 0.000 2.206 58 K HA 0.426 4.746 4.320 0.000 0.000 0.264 58 K C -0.893 175.654 176.600 -0.088 0.000 0.967 58 K CA -0.570 55.693 56.287 -0.040 0.000 0.844 58 K CB 0.774 33.277 32.500 0.006 0.000 1.099 58 K HN 0.597 nan 8.250 nan 0.000 0.441 62 Y N 1.463 121.575 120.300 -0.314 0.000 2.360 62 Y HA 0.457 5.007 4.550 0.000 0.000 0.337 62 Y C -0.386 175.328 175.900 -0.309 0.000 1.039 62 Y CA -0.540 57.272 58.100 -0.480 0.000 1.109 62 Y CB 1.125 38.968 38.460 -1.028 0.000 1.201 62 Y HN 0.067 nan 8.280 nan 0.000 0.458 63 N N 3.837 122.445 118.700 -0.153 0.000 2.752 63 N HA 0.238 4.978 4.740 0.000 0.000 0.260 63 N C -2.975 172.485 175.510 -0.083 0.000 1.562 63 N CA -1.267 51.746 53.050 -0.062 0.000 0.788 63 N CB 1.149 39.625 38.487 -0.019 0.000 1.192 63 N HN 0.302 nan 8.380 nan 0.000 0.503 67 I N 3.500 124.008 120.570 -0.102 0.000 2.321 67 I HA 0.628 4.798 4.170 0.000 0.000 0.291 67 I C -0.334 175.667 176.117 -0.194 0.000 0.998 67 I CA -0.927 60.285 61.300 -0.146 0.000 1.227 67 I CB 1.861 39.774 38.000 -0.146 0.000 1.368 67 I HN 0.565 nan 8.210 nan 0.000 0.466 68 V N 5.204 124.907 119.914 -0.353 0.000 2.483 68 V HA 0.210 4.330 4.120 0.000 0.000 0.295 68 V C -0.011 175.893 176.094 -0.317 0.000 1.035 68 V CA -0.736 61.310 62.300 -0.422 0.000 0.896 68 V CB 1.869 33.218 31.823 -0.792 0.000 0.986 68 V HN 0.610 nan 8.190 nan 0.000 0.447 69 D N 3.429 123.678 120.400 -0.253 0.000 2.338 69 D HA 0.081 4.721 4.640 0.000 0.000 0.255 69 D C 0.952 177.111 176.300 -0.235 0.000 1.237 69 D CA 0.069 53.814 54.000 -0.426 0.000 0.883 69 D CB 1.150 41.794 40.800 -0.260 0.000 1.087 69 D HN 0.576 nan 8.370 nan 0.000 0.485 70 K N 3.309 123.597 120.400 -0.187 0.000 2.209 70 K HA -0.142 4.178 4.320 0.000 0.000 0.204 70 K C 1.801 178.397 176.600 -0.006 0.000 1.048 70 K CA 0.832 57.151 56.287 0.053 0.000 0.940 70 K CB 0.281 32.852 32.500 0.118 0.000 0.729 70 K HN 0.324 nan 8.250 nan 0.000 0.451 71 R N -0.693 119.756 120.500 -0.085 0.000 2.083 71 R HA -0.110 4.230 4.340 0.000 0.000 0.237 71 R C 1.762 178.055 176.300 -0.012 0.000 1.137 71 R CA 2.128 58.199 56.100 -0.048 0.000 0.951 71 R CB -0.125 30.137 30.300 -0.063 0.000 0.851 71 R HN 0.350 nan 8.270 nan 0.000 0.434 72 T N -3.317 111.234 114.554 -0.006 0.000 3.111 72 T HA 0.172 4.522 4.350 0.000 0.000 0.284 72 T C -0.186 174.531 174.700 0.027 0.000 0.983 72 T CA -0.445 61.666 62.100 0.018 0.000 0.900 72 T CB 0.631 69.518 68.868 0.032 0.000 1.132 72 T HN 0.049 nan 8.240 nan 0.000 0.531 73 E N 1.544 121.761 120.200 0.027 0.000 2.586 73 E HA -0.169 4.181 4.350 0.000 0.000 0.259 73 E C 0.202 176.807 176.600 0.009 0.000 1.107 73 E CA 1.434 57.858 56.400 0.041 0.000 0.754 73 E CB -2.294 27.451 29.700 0.075 0.000 1.335 73 E HN 0.893 nan 8.360 nan 0.000 0.411 74 T N -2.461 112.090 114.554 -0.005 0.000 2.875 74 T HA 0.474 4.824 4.350 0.000 0.000 0.284 74 T C 0.425 175.090 174.700 -0.059 0.000 0.995 74 T CA -0.656 61.449 62.100 0.007 0.000 1.060 74 T CB 1.787 70.703 68.868 0.079 0.000 0.967 74 T HN -0.048 nan 8.240 nan 0.000 0.476 75 V N 4.380 124.267 119.914 -0.046 0.000 2.485 75 V HA 0.395 4.515 4.120 0.000 0.000 0.287 75 V C 1.412 177.423 176.094 -0.138 0.000 1.022 75 V CA 0.533 62.781 62.300 -0.087 0.000 1.067 75 V CB 0.140 31.942 31.823 -0.035 0.000 0.967 75 V HN 1.167 nan 8.190 nan 0.000 0.479 76 A N 4.258 126.912 122.820 -0.276 0.000 2.115 76 A HA 0.764 5.084 4.320 0.000 0.000 0.211 76 A C 0.898 178.361 177.584 -0.202 0.000 1.169 76 A CA 0.783 52.542 52.037 -0.464 0.000 0.787 76 A CB 0.240 18.751 19.000 -0.814 0.000 0.858 76 A HN 1.272 nan 8.150 nan 0.000 0.474 77 A N -2.085 120.651 122.820 -0.139 0.000 2.599 77 A HA 0.626 4.946 4.320 0.000 0.000 0.294 77 A C -0.634 176.925 177.584 -0.041 0.000 1.055 77 A CA 0.271 52.262 52.037 -0.077 0.000 0.683 77 A CB 0.556 19.495 19.000 -0.102 0.000 1.278 77 A HN 0.498 nan 8.150 nan 0.000 0.412 78 T N -0.372 114.181 114.554 -0.003 0.000 2.933 78 T HA 0.773 5.123 4.350 0.000 0.000 0.305 78 T C -0.318 174.405 174.700 0.038 0.000 1.092 78 T CA 0.353 62.469 62.100 0.027 0.000 1.008 78 T CB 1.537 70.441 68.868 0.061 0.000 1.102 78 T HN 2.201 nan 8.240 nan 0.000 0.469 79 G N 2.605 111.428 108.800 0.037 0.000 2.698 79 G HA2 0.590 4.551 3.960 0.000 0.000 0.293 79 G HA3 0.590 4.551 3.960 0.000 0.000 0.293 79 G C -1.901 173.006 174.900 0.012 0.000 1.437 79 G CA -0.606 44.513 45.100 0.031 0.000 0.852 79 G HN 0.731 nan 8.290 nan 0.000 0.499 80 N N -0.552 118.143 118.700 -0.009 0.000 2.284 80 N HA 0.643 5.383 4.740 0.000 0.000 0.289 80 N C -1.607 173.857 175.510 -0.077 0.000 1.179 80 N CA -0.695 52.316 53.050 -0.064 0.000 0.774 80 N CB 2.314 40.744 38.487 -0.095 0.000 1.548 80 N HN 0.618 nan 8.380 nan 0.000 0.473 81 I N 2.503 123.007 120.570 -0.110 0.000 2.478 81 I HA 0.479 4.649 4.170 0.000 0.000 0.287 81 I C -1.318 174.702 176.117 -0.160 0.000 1.042 81 I CA -0.766 60.470 61.300 -0.106 0.000 1.067 81 I CB 0.943 38.883 38.000 -0.099 0.000 1.233 81 I HN 0.434 nan 8.210 nan 0.000 0.431 82 I N 8.382 128.842 120.570 -0.184 0.000 2.331 82 I HA 0.339 4.509 4.170 0.000 0.000 0.292 82 I C -0.084 175.927 176.117 -0.177 0.000 0.998 82 I CA -0.310 60.790 61.300 -0.335 0.000 1.267 82 I CB 1.264 38.997 38.000 -0.445 0.000 1.386 82 I HN 0.339 nan 8.210 nan 0.000 0.476 83 I N 6.013 126.457 120.570 -0.210 0.000 2.353 83 I HA 0.340 4.510 4.170 0.000 0.000 0.293 83 I C 0.207 176.257 176.117 -0.111 0.000 0.992 83 I CA -0.317 60.914 61.300 -0.116 0.000 1.268 83 I CB 1.174 39.086 38.000 -0.147 0.000 1.387 83 I HN 0.680 nan 8.210 nan 0.000 0.478 84 E N 6.852 127.039 120.200 -0.021 0.000 2.256 84 E HA 0.422 4.772 4.350 0.000 0.000 0.267 84 E C -0.997 175.624 176.600 0.035 0.000 0.892 84 E CA -0.859 55.541 56.400 -0.000 0.000 0.775 84 E CB 2.255 31.980 29.700 0.043 0.000 1.207 84 E HN 0.371 nan 8.360 nan 0.000 0.420 85 R N 3.116 123.649 120.500 0.054 0.000 2.338 85 R HA 0.399 4.739 4.340 0.000 0.000 0.317 85 R C -0.637 175.732 176.300 0.116 0.000 0.968 85 R CA -0.346 55.813 56.100 0.099 0.000 0.849 85 R CB 1.391 31.773 30.300 0.137 0.000 1.128 85 R HN 0.590 nan 8.270 nan 0.000 0.448 86 K N 2.289 122.775 120.400 0.143 0.000 2.313 86 K HA 0.415 4.735 4.320 0.000 0.000 0.235 86 K C 1.192 177.872 176.600 0.133 0.000 1.035 86 K CA -0.784 55.587 56.287 0.140 0.000 0.868 86 K CB 1.532 34.140 32.500 0.181 0.000 1.232 86 K HN 0.294 nan 8.250 nan 0.000 0.459 87 I N 1.207 121.842 120.570 0.108 0.000 2.429 87 I HA -0.020 4.150 4.170 0.000 0.000 0.247 87 I C 1.106 177.270 176.117 0.079 0.000 1.099 87 I CA 0.256 61.607 61.300 0.085 0.000 1.422 87 I CB 0.260 38.294 38.000 0.056 0.000 1.112 87 I HN 0.530 nan 8.210 nan 0.000 0.430 88 I N -0.651 119.972 120.570 0.087 0.000 3.161 88 I HA -0.134 4.036 4.170 0.000 0.000 0.284 88 I C 0.287 176.451 176.117 0.080 0.000 1.252 88 I CA 0.056 61.394 61.300 0.064 0.000 1.374 88 I CB -0.056 38.014 38.000 0.118 0.000 1.359 88 I HN 0.417 nan 8.210 nan 0.000 0.606 89 H N 1.974 120.953 119.070 -0.152 0.000 2.770 89 H HA -0.141 4.415 4.556 0.000 0.000 0.309 89 H C -0.104 175.134 175.328 -0.150 0.000 1.206 89 H CA 1.066 56.949 56.048 -0.276 0.000 1.147 89 H CB -1.316 28.016 29.762 -0.716 0.000 1.422 89 H HN 0.894 nan 8.280 nan 0.000 0.420 90 E N -0.630 119.550 120.200 -0.033 0.000 2.271 90 E HA -0.224 4.126 4.350 0.000 0.000 0.223 90 E C 0.226 176.866 176.600 0.066 0.000 1.223 90 E CA 0.581 56.987 56.400 0.010 0.000 0.704 90 E CB -1.097 28.605 29.700 0.002 0.000 1.194 90 E HN 0.571 nan 8.360 nan 0.000 0.375 91 L N -1.941 119.336 121.223 0.090 0.000 3.664 91 L HA -0.243 4.097 4.340 0.000 0.000 0.560 91 L C 0.869 177.827 176.870 0.146 0.000 1.285 91 L CA 0.892 55.815 54.840 0.138 0.000 0.864 91 L CB -1.922 40.248 42.059 0.185 0.000 1.512 91 L HN 0.437 nan 8.230 nan 0.000 0.853 92 G N 0.763 109.667 108.800 0.173 0.000 2.504 92 G HA2 0.658 4.619 3.960 0.000 0.000 0.288 92 G HA3 0.658 4.619 3.960 0.000 0.000 0.288 92 G C -0.194 174.864 174.900 0.263 0.000 1.182 92 G CA -0.750 44.495 45.100 0.242 0.000 0.894 92 G HN 0.200 nan 8.290 nan 0.000 0.521 93 L N 0.014 121.381 121.223 0.240 0.000 2.289 93 L HA 0.430 4.770 4.340 0.000 0.000 0.285 93 L C -0.156 176.697 176.870 -0.030 0.000 1.049 93 L CA -0.706 54.191 54.840 0.095 0.000 0.804 93 L CB 1.571 43.651 42.059 0.035 0.000 1.195 93 L HN 0.492 nan 8.230 nan 0.000 0.428 94 C N 2.915 122.162 119.300 -0.088 0.000 2.441 94 C HA 0.821 5.282 4.460 0.000 0.000 0.318 94 C C 0.539 175.417 174.990 -0.187 0.000 1.222 94 C CA -0.395 58.458 59.018 -0.276 0.000 1.474 94 C CB 0.610 28.230 27.740 -0.200 0.000 2.125 94 C HN 0.918 nan 8.230 nan 0.000 0.479 95 G N 4.103 112.723 108.800 -0.299 0.000 2.389 95 G HA2 0.557 4.517 3.960 0.000 0.000 0.317 95 G HA3 0.557 4.517 3.960 0.000 0.000 0.317 95 G C -0.914 173.778 174.900 -0.348 0.000 1.137 95 G CA -0.088 44.876 45.100 -0.227 0.000 0.870 95 G HN 0.912 nan 8.290 nan 0.000 0.496 96 H N 1.972 120.950 119.070 -0.153 0.000 2.800 96 H HA 0.258 4.814 4.556 0.000 0.000 0.322 96 H C -0.441 174.814 175.328 -0.121 0.000 0.979 96 H CA -0.334 55.638 56.048 -0.126 0.000 1.277 96 H CB 1.920 31.610 29.762 -0.120 0.000 1.484 96 H HN 0.254 nan 8.280 nan 0.000 0.512 97 I N 3.905 124.458 120.570 -0.028 0.000 2.371 97 I HA 0.084 4.254 4.170 0.000 0.000 0.290 97 I C 0.289 176.390 176.117 -0.026 0.000 1.028 97 I CA -0.004 61.272 61.300 -0.040 0.000 1.345 97 I CB 0.714 38.685 38.000 -0.049 0.000 1.407 97 I HN 0.444 nan 8.210 nan 0.000 0.501 98 E N 4.580 124.771 120.200 -0.015 0.000 2.410 98 E HA 0.228 4.579 4.350 0.000 0.000 0.269 98 E C -0.928 175.690 176.600 0.030 0.000 0.937 98 E CA -0.750 55.655 56.400 0.008 0.000 0.793 98 E CB 1.267 30.979 29.700 0.020 0.000 1.314 98 E HN 0.482 nan 8.360 nan 0.000 0.447 99 D N 1.056 121.486 120.400 0.051 0.000 2.755 99 D HA -0.174 4.466 4.640 0.000 0.000 0.227 99 D C -0.138 176.203 176.300 0.068 0.000 1.211 99 D CA 0.744 54.787 54.000 0.071 0.000 0.663 99 D CB -0.933 39.929 40.800 0.105 0.000 0.983 99 D HN 0.242 nan 8.370 nan 0.000 0.407 100 I N 0.414 121.025 120.570 0.069 0.000 2.471 100 I HA 0.379 4.549 4.170 0.000 0.000 0.286 100 I C 0.957 177.110 176.117 0.060 0.000 1.079 100 I CA -0.379 60.966 61.300 0.074 0.000 1.398 100 I CB 0.753 38.827 38.000 0.124 0.000 1.403 100 I HN 0.210 nan 8.210 nan 0.000 0.530 101 A N 6.998 129.843 122.820 0.043 0.000 2.402 101 A HA 0.628 4.949 4.320 0.000 0.000 0.291 101 A C -0.881 176.709 177.584 0.008 0.000 1.051 101 A CA -0.502 51.551 52.037 0.026 0.000 0.716 101 A CB 1.301 20.322 19.000 0.035 0.000 1.223 101 A HN 0.346 nan 8.150 nan 0.000 0.425 102 V N 3.540 123.449 119.914 -0.008 0.000 2.465 102 V HA 0.222 4.342 4.120 0.000 0.000 0.279 102 V C 0.731 176.839 176.094 0.024 0.000 1.045 102 V CA -0.877 61.417 62.300 -0.011 0.000 0.938 102 V CB 1.435 33.236 31.823 -0.037 0.000 0.986 102 V HN 0.928 nan 8.190 nan 0.000 0.467 103 N N 2.906 121.640 118.700 0.057 0.000 2.492 103 N HA -0.030 4.710 4.740 0.000 0.000 0.260 103 N C 1.514 177.109 175.510 0.142 0.000 1.215 103 N CA 0.684 53.802 53.050 0.113 0.000 0.923 103 N CB 1.496 40.088 38.487 0.175 0.000 1.092 103 N HN 0.822 nan 8.380 nan 0.000 0.448 104 S N 3.843 119.592 115.700 0.082 0.000 2.383 104 S HA -0.174 4.296 4.470 0.000 0.000 0.229 104 S C 1.441 176.046 174.600 0.008 0.000 1.030 104 S CA 1.136 59.357 58.200 0.035 0.000 1.002 104 S CB -0.126 63.081 63.200 0.010 0.000 0.829 104 S HN 0.654 nan 8.310 nan 0.000 0.467 105 K N 0.114 120.516 120.400 0.003 0.000 2.360 105 K HA 0.020 4.340 4.320 0.000 0.000 0.201 105 K C 0.471 176.828 176.600 -0.406 0.000 1.046 105 K CA 1.115 57.276 56.287 -0.210 0.000 0.945 105 K CB -0.208 32.124 32.500 -0.280 0.000 0.750 105 K HN 0.625 nan 8.250 nan 0.000 0.464 106 Y N 0.269 120.577 120.300 0.013 0.000 2.660 106 Y HA 0.231 4.781 4.550 0.000 0.000 0.254 106 Y C 0.166 176.042 175.900 -0.040 0.000 1.176 106 Y CA -0.641 57.463 58.100 0.007 0.000 1.195 106 Y CB 0.210 38.681 38.460 0.019 0.000 1.190 106 Y HN -0.070 nan 8.280 nan 0.000 0.535 107 Q N -0.155 119.675 119.800 0.051 0.000 2.382 107 Q HA 0.338 4.678 4.340 0.000 0.000 0.229 107 Q C 1.227 177.209 176.000 -0.029 0.000 1.006 107 Q CA 0.610 56.410 55.803 -0.006 0.000 0.916 107 Q CB 0.653 29.371 28.738 -0.033 0.000 1.235 107 Q HN 0.604 nan 8.270 nan 0.000 0.512 108 G N 0.996 109.761 108.800 -0.060 0.000 2.187 108 G HA2 -0.325 3.635 3.960 0.000 0.000 0.261 108 G HA3 -0.325 3.635 3.960 0.000 0.000 0.261 108 G C -0.065 174.810 174.900 -0.042 0.000 1.000 108 G CA 1.007 46.069 45.100 -0.064 0.000 0.718 108 G HN 0.635 nan 8.290 nan 0.000 0.519 109 Q N -1.850 117.931 119.800 -0.032 0.000 3.122 109 Q HA 0.542 4.883 4.340 0.000 0.000 0.282 109 Q C 0.846 176.821 176.000 -0.041 0.000 0.947 109 Q CA -0.186 55.607 55.803 -0.017 0.000 0.812 109 Q CB 1.019 29.766 28.738 0.017 0.000 1.333 109 Q HN 1.639 nan 8.270 nan 0.000 0.430 110 G N 2.062 110.836 108.800 -0.043 0.000 3.692 110 G HA2 -0.417 3.543 3.960 0.000 0.000 0.265 110 G HA3 -0.417 3.543 3.960 0.000 0.000 0.265 110 G C 0.717 175.573 174.900 -0.073 0.000 1.733 110 G CA 0.015 45.080 45.100 -0.059 0.000 1.144 110 G HN 0.538 nan 8.290 nan 0.000 0.602 111 L N 1.139 122.271 121.223 -0.151 0.000 2.425 111 L HA -0.326 4.014 4.340 0.000 0.000 0.222 111 L C 2.967 179.793 176.870 -0.074 0.000 1.106 111 L CA 2.755 57.495 54.840 -0.166 0.000 0.844 111 L CB -1.354 40.551 42.059 -0.256 0.000 0.907 111 L HN 0.855 nan 8.230 nan 0.000 0.452 112 G N -0.599 108.195 108.800 -0.011 0.000 2.404 112 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 112 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 112 G C 1.627 176.616 174.900 0.149 0.000 1.174 112 G CA 0.725 45.877 45.100 0.087 0.000 0.780 112 G HN 0.238 nan 8.290 nan 0.000 0.537 113 K N 0.317 120.814 120.400 0.161 0.000 2.103 113 K HA 0.028 4.348 4.320 0.000 0.000 0.207 113 K C 2.518 179.114 176.600 -0.007 0.000 1.048 113 K CA 0.857 57.160 56.287 0.028 0.000 0.930 113 K CB -0.318 32.207 32.500 0.042 0.000 0.716 113 K HN 0.379 nan 8.250 nan 0.000 0.444 114 L N 0.725 121.942 121.223 -0.010 0.000 2.156 114 L HA -0.154 4.186 4.340 0.000 0.000 0.208 114 L C 2.459 179.315 176.870 -0.023 0.000 1.095 114 L CA 0.171 54.996 54.840 -0.025 0.000 0.770 114 L CB -0.390 41.637 42.059 -0.053 0.000 0.914 114 L HN 0.136 nan 8.230 nan 0.000 0.439 115 L N 0.062 121.272 121.223 -0.022 0.000 2.027 115 L HA -0.163 4.177 4.340 0.000 0.000 0.206 115 L C 2.396 179.265 176.870 -0.001 0.000 1.074 115 L CA 1.754 56.584 54.840 -0.016 0.000 0.745 115 L CB -0.451 41.603 42.059 -0.008 0.000 0.898 115 L HN 0.032 nan 8.230 nan 0.000 0.433 116 I N 0.880 121.457 120.570 0.012 0.000 2.208 116 I HA -0.271 3.899 4.170 0.000 0.000 0.245 116 I C 2.105 178.245 176.117 0.038 0.000 1.097 116 I CA 1.900 63.215 61.300 0.025 0.000 1.363 116 I CB -1.620 36.371 38.000 -0.015 0.000 1.051 116 I HN 0.546 nan 8.210 nan 0.000 0.413 117 D N -0.616 119.798 120.400 0.024 0.000 2.347 117 D HA -0.175 4.465 4.640 0.000 0.000 0.213 117 D C 1.952 178.250 176.300 -0.003 0.000 0.985 117 D CA 0.404 54.420 54.000 0.027 0.000 0.879 117 D CB -0.129 40.689 40.800 0.030 0.000 0.919 117 D HN 0.212 nan 8.370 nan 0.000 0.526 118 Q N 0.420 120.212 119.800 -0.014 0.000 2.049 118 Q HA 0.046 4.386 4.340 0.000 0.000 0.198 118 Q C 2.011 177.975 176.000 -0.060 0.000 0.971 118 Q CA 1.193 56.978 55.803 -0.029 0.000 0.833 118 Q CB -0.270 28.454 28.738 -0.022 0.000 0.896 118 Q HN 0.395 nan 8.270 nan 0.000 0.434 119 L N -0.680 120.508 121.223 -0.058 0.000 2.012 119 L HA -0.223 4.117 4.340 0.000 0.000 0.210 119 L C 2.314 179.092 176.870 -0.153 0.000 1.073 119 L CA 1.160 55.946 54.840 -0.090 0.000 0.748 119 L CB -0.800 41.224 42.059 -0.057 0.000 0.891 119 L HN 0.133 nan 8.230 nan 0.000 0.431 120 V N -0.260 119.568 119.914 -0.144 0.000 2.282 120 V HA -0.359 3.761 4.120 0.000 0.000 0.249 120 V C 2.603 178.515 176.094 -0.305 0.000 1.057 120 V CA 2.553 64.673 62.300 -0.301 0.000 1.032 120 V CB -0.786 30.941 31.823 -0.160 0.000 0.645 120 V HN 0.522 nan 8.190 nan 0.000 0.447 121 T N 0.142 114.625 114.554 -0.118 0.000 2.635 121 T HA -0.205 4.145 4.350 0.000 0.000 0.267 121 T C 1.777 176.399 174.700 -0.131 0.000 1.040 121 T CA 2.090 64.159 62.100 -0.053 0.000 1.156 121 T CB -0.348 68.499 68.868 -0.035 0.000 0.863 121 T HN 0.363 nan 8.240 nan 0.000 0.430 122 I N 1.031 121.475 120.570 -0.210 0.000 2.163 122 I HA -0.176 3.994 4.170 0.000 0.000 0.243 122 I C 2.883 178.734 176.117 -0.444 0.000 1.085 122 I CA 1.496 62.576 61.300 -0.367 0.000 1.347 122 I CB -0.786 37.021 38.000 -0.322 0.000 1.044 122 I HN 0.340 nan 8.210 nan 0.000 0.408 123 G N 0.503 109.124 108.800 -0.299 0.000 2.421 123 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 123 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 123 G C 1.425 176.282 174.900 -0.071 0.000 1.171 123 G CA 0.477 45.456 45.100 -0.202 0.000 0.775 123 G HN 0.194 nan 8.290 nan 0.000 0.543 124 F N 1.381 121.278 119.950 -0.089 0.000 2.259 124 F HA 0.092 4.620 4.527 0.000 0.000 0.298 124 F C 2.268 178.040 175.800 -0.047 0.000 1.088 124 F CA 0.474 58.433 58.000 -0.069 0.000 1.358 124 F CB -0.454 38.496 39.000 -0.083 0.000 1.040 124 F HN 0.079 nan 8.300 nan 0.000 0.505 125 D N -1.177 119.277 120.400 0.092 0.000 2.144 125 D HA -0.187 4.453 4.640 0.000 0.000 0.199 125 D C 2.143 178.491 176.300 0.080 0.000 0.984 125 D CA 1.203 55.213 54.000 0.017 0.000 0.834 125 D CB -0.325 40.409 40.800 -0.110 0.000 0.955 125 D HN 0.164 nan 8.370 nan 0.000 0.465 126 Y N -0.414 119.889 120.300 0.005 0.000 2.293 126 Y HA 0.131 4.681 4.550 0.000 0.000 0.291 126 Y C 2.148 178.041 175.900 -0.012 0.000 1.137 126 Y CA 1.180 59.266 58.100 -0.023 0.000 1.202 126 Y CB -0.103 38.327 38.460 -0.050 0.000 0.990 126 Y HN 0.109 nan 8.280 nan 0.000 0.537 127 G N -2.422 106.492 108.800 0.189 0.000 2.273 127 G HA2 -0.201 3.759 3.960 0.000 0.000 0.162 127 G HA3 -0.201 3.759 3.960 0.000 0.000 0.162 127 G C -0.101 174.885 174.900 0.142 0.000 1.006 127 G CA -0.394 44.782 45.100 0.127 0.000 0.704 127 G HN 0.177 nan 8.290 nan 0.000 0.487 128 C N 1.741 121.131 119.300 0.150 0.000 2.596 128 C HA 0.343 4.803 4.460 0.000 0.000 0.414 128 C C 1.879 176.953 174.990 0.141 0.000 1.396 128 C CA 0.861 59.919 59.018 0.067 0.000 1.698 128 C CB -1.211 26.502 27.740 -0.046 0.000 2.572 128 C HN 0.607 nan 8.230 nan 0.000 0.604 129 Y N 1.122 121.457 120.300 0.059 0.000 2.517 129 Y HA 0.292 4.843 4.550 0.000 0.000 0.281 129 Y C 0.733 176.649 175.900 0.028 0.000 1.125 129 Y CA 0.279 58.380 58.100 0.003 0.000 1.283 129 Y CB -0.109 38.304 38.460 -0.078 0.000 1.042 129 Y HN 0.646 nan 8.280 nan 0.000 0.547 130 K N 0.660 120.575 120.400 -0.809 0.000 2.532 130 K HA 0.633 4.953 4.320 0.000 0.000 0.265 130 K C -2.048 174.288 176.600 -0.440 0.000 0.948 130 K CA -0.825 55.131 56.287 -0.551 0.000 0.842 130 K CB 2.046 34.033 32.500 -0.854 0.000 1.392 130 K HN 0.162 nan 8.250 nan 0.000 0.436 131 I N 5.104 125.467 120.570 -0.345 0.000 2.534 131 I HA 0.403 4.573 4.170 0.000 0.000 0.288 131 I C -0.419 175.537 176.117 -0.269 0.000 1.077 131 I CA -0.884 60.184 61.300 -0.387 0.000 1.051 131 I CB 1.888 39.573 38.000 -0.525 0.000 1.234 131 I HN 0.629 nan 8.210 nan 0.000 0.425 132 I N 4.874 125.275 120.570 -0.282 0.000 3.108 132 I HA 0.880 5.050 4.170 0.000 0.000 0.312 132 I C -1.685 174.377 176.117 -0.091 0.000 1.095 132 I CA -1.015 60.200 61.300 -0.142 0.000 1.000 132 I CB 2.403 40.279 38.000 -0.207 0.000 1.229 132 I HN 0.480 nan 8.210 nan 0.000 0.454 133 L N -0.166 121.012 121.223 -0.075 0.000 2.653 133 L HA 0.670 5.010 4.340 0.000 0.000 0.257 133 L C -1.868 174.886 176.870 -0.195 0.000 0.969 133 L CA -0.550 54.193 54.840 -0.161 0.000 0.869 133 L CB 1.700 43.565 42.059 -0.322 0.000 1.439 133 L HN 0.593 nan 8.230 nan 0.000 0.414 134 D N 0.680 120.982 120.400 -0.164 0.000 2.272 134 D HA 0.779 5.419 4.640 0.000 0.000 0.247 134 D C -0.712 175.484 176.300 -0.173 0.000 0.990 134 D CA 0.030 53.952 54.000 -0.130 0.000 0.931 134 D CB 2.451 43.221 40.800 -0.050 0.000 1.195 134 D HN 1.048 nan 8.370 nan 0.000 0.477 135 C N -0.895 118.335 119.300 -0.115 0.000 3.321 135 C HA 0.483 4.944 4.460 0.000 0.000 0.329 135 C C -0.694 174.310 174.990 0.024 0.000 1.394 135 C CA -0.944 58.049 59.018 -0.042 0.000 1.291 135 C CB 1.968 29.677 27.740 -0.051 0.000 1.606 135 C HN 0.570 nan 8.230 nan 0.000 0.463 136 D N 0.488 120.928 120.400 0.067 0.000 2.313 136 D HA 0.191 4.831 4.640 0.000 0.000 0.247 136 D C 1.004 177.346 176.300 0.070 0.000 1.094 136 D CA 0.252 54.285 54.000 0.056 0.000 0.925 136 D CB 1.663 42.493 40.800 0.049 0.000 1.188 136 D HN 0.808 nan 8.370 nan 0.000 0.430 137 E N 2.549 122.780 120.200 0.051 0.000 2.086 137 E HA -0.284 4.066 4.350 0.000 0.000 0.205 137 E C 1.660 178.297 176.600 0.062 0.000 1.027 137 E CA 2.331 58.762 56.400 0.052 0.000 0.830 137 E CB -0.244 29.478 29.700 0.036 0.000 0.751 137 E HN 0.618 nan 8.360 nan 0.000 0.456 138 K N -0.590 119.840 120.400 0.050 0.000 2.520 138 K HA -0.106 4.214 4.320 0.000 0.000 0.197 138 K C 0.622 177.258 176.600 0.061 0.000 1.043 138 K CA 1.518 57.830 56.287 0.042 0.000 0.944 138 K CB -0.180 32.331 32.500 0.017 0.000 0.770 138 K HN 0.069 nan 8.250 nan 0.000 0.480 139 N N 0.162 118.931 118.700 0.116 0.000 2.184 139 N HA 0.056 4.796 4.740 0.000 0.000 0.206 139 N C 1.081 176.769 175.510 0.297 0.000 1.151 139 N CA -0.052 53.115 53.050 0.194 0.000 0.878 139 N CB 0.775 39.415 38.487 0.256 0.000 1.014 139 N HN -0.084 nan 8.380 nan 0.000 0.512 140 V N 1.117 121.157 119.914 0.210 0.000 2.287 140 V HA -0.284 3.836 4.120 0.000 0.000 0.248 140 V C 2.142 178.334 176.094 0.164 0.000 1.053 140 V CA 1.669 64.085 62.300 0.193 0.000 1.027 140 V CB -0.341 31.551 31.823 0.115 0.000 0.646 140 V HN 0.299 nan 8.190 nan 0.000 0.447 141 K N -0.727 119.748 120.400 0.126 0.000 2.032 141 K HA -0.231 4.089 4.320 0.000 0.000 0.209 141 K C 2.095 178.755 176.600 0.100 0.000 1.048 141 K CA 2.057 58.402 56.287 0.097 0.000 0.927 141 K CB -0.449 32.099 32.500 0.079 0.000 0.712 141 K HN 0.430 nan 8.250 nan 0.000 0.441 142 F N 0.746 120.653 119.950 -0.072 0.000 2.120 142 F HA -0.279 4.248 4.527 0.000 0.000 0.300 142 F C 1.713 177.351 175.800 -0.269 0.000 1.095 142 F CA 1.606 59.483 58.000 -0.206 0.000 1.249 142 F CB -0.508 38.286 39.000 -0.342 0.000 0.995 142 F HN 0.060 nan 8.300 nan 0.000 0.480 143 Y N 0.321 120.452 120.300 -0.282 0.000 2.365 143 Y HA -0.041 4.509 4.550 0.000 0.000 0.293 143 Y C 2.378 178.188 175.900 -0.149 0.000 1.119 143 Y CA 1.090 58.923 58.100 -0.445 0.000 1.203 143 Y CB -0.406 37.812 38.460 -0.404 0.000 1.026 143 Y HN 0.112 nan 8.280 nan 0.000 0.549 144 E N 0.501 120.756 120.200 0.092 0.000 2.204 144 E HA -0.197 4.153 4.350 0.000 0.000 0.195 144 E C 1.603 178.236 176.600 0.054 0.000 0.990 144 E CA 0.996 57.459 56.400 0.104 0.000 0.821 144 E CB -0.137 29.612 29.700 0.082 0.000 0.750 144 E HN 0.495 nan 8.360 nan 0.000 0.477 145 K N -0.121 120.267 120.400 -0.021 0.000 2.432 145 K HA 0.021 4.342 4.320 0.000 0.000 0.196 145 K C 1.420 177.984 176.600 -0.060 0.000 1.038 145 K CA 0.343 56.607 56.287 -0.039 0.000 0.986 145 K CB 0.254 32.728 32.500 -0.043 0.000 0.782 145 K HN 0.127 nan 8.250 nan 0.000 0.485 146 C N 0.198 119.452 119.300 -0.075 0.000 2.754 146 C HA 0.261 4.721 4.460 0.000 0.000 0.276 146 C C 1.412 176.511 174.990 0.182 0.000 1.264 146 C CA 0.104 59.121 59.018 -0.001 0.000 1.700 146 C CB -0.539 27.140 27.740 -0.102 0.000 1.885 146 C HN 0.749 nan 8.230 nan 0.000 0.607 147 G N 0.078 108.976 108.800 0.163 0.000 2.184 147 G HA2 -0.191 3.769 3.960 0.000 0.000 0.206 147 G HA3 -0.191 3.769 3.960 0.000 0.000 0.206 147 G C -0.161 174.768 174.900 0.048 0.000 0.995 147 G CA -0.538 44.614 45.100 0.087 0.000 0.651 147 G HN 0.342 nan 8.290 nan 0.000 0.511 148 F N 2.561 122.508 119.950 -0.006 0.000 2.396 148 F HA 0.651 5.178 4.527 0.000 0.000 0.343 148 F C 0.942 176.743 175.800 0.001 0.000 1.104 148 F CA -0.323 57.675 58.000 -0.003 0.000 1.161 148 F CB 1.718 40.715 39.000 -0.005 0.000 1.146 148 F HN 0.019 nan 8.300 nan 0.000 0.522 149 S N 2.563 118.332 115.700 0.114 0.000 2.593 149 S HA 0.264 4.734 4.470 0.000 0.000 0.297 149 S C -0.168 174.482 174.600 0.083 0.000 1.112 149 S CA -1.071 57.174 58.200 0.075 0.000 1.043 149 S CB 1.146 64.359 63.200 0.023 0.000 1.054 149 S HN 0.564 nan 8.310 nan 0.000 0.516 150 N N 0.464 119.204 118.700 0.066 0.000 2.416 150 N HA 0.207 4.947 4.740 0.000 0.000 0.246 150 N C 0.307 175.840 175.510 0.038 0.000 1.260 150 N CA 0.294 53.375 53.050 0.053 0.000 0.897 150 N CB 0.928 39.441 38.487 0.044 0.000 1.110 150 N HN 0.763 nan 8.380 nan 0.000 0.439 151 A N 0.976 123.815 122.820 0.032 0.000 2.480 151 A HA 0.440 4.760 4.320 0.000 0.000 0.191 151 A C 0.471 178.068 177.584 0.021 0.000 1.503 151 A CA 0.725 52.777 52.037 0.024 0.000 1.110 151 A CB 0.312 19.323 19.000 0.018 0.000 1.401 151 A HN 0.810 nan 8.150 nan 0.000 0.533 152 G N -1.473 107.339 108.800 0.020 0.000 2.327 152 G HA2 0.458 4.418 3.960 0.000 0.000 0.291 152 G HA3 0.458 4.418 3.960 0.000 0.000 0.291 152 G C -1.599 173.310 174.900 0.016 0.000 1.290 152 G CA 0.099 45.210 45.100 0.019 0.000 0.857 152 G HN 0.707 nan 8.290 nan 0.000 0.520 153 V N 0.666 120.590 119.914 0.016 0.000 2.630 153 V HA 0.665 4.785 4.120 0.000 0.000 0.305 153 V C 0.455 176.558 176.094 0.014 0.000 1.046 153 V CA -0.602 61.707 62.300 0.015 0.000 0.934 153 V CB 1.684 33.516 31.823 0.016 0.000 1.003 153 V HN 0.846 nan 8.190 nan 0.000 0.451 157 I N -0.087 120.493 120.570 0.016 0.000 2.787 157 I HA 0.614 4.784 4.170 0.000 0.000 0.294 157 I C -1.783 174.344 176.117 0.016 0.000 1.365 157 I CA -0.291 61.018 61.300 0.015 0.000 1.029 157 I CB 2.423 40.431 38.000 0.014 0.000 1.313 157 I HN 0.853 nan 8.210 nan 0.000 0.431 158 R N 0.000 120.509 120.500 0.015 0.000 2.786 158 R HA 0.000 4.340 4.340 0.000 0.000 0.208 158 R CA 0.000 56.109 56.100 0.015 0.000 0.921 158 R CB 0.000 30.309 30.300 0.016 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535