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 2q4k_1_A DATA FIRST_RESID 17 DATA SEQUENCE EDGFTAEHLA AEAXAADXDP WLVFDARTTP ATELDAWLAK YPPSQVTRYG DATA SEQUENCE DPGSPNSEPV GWIAVYGQGY SPNSGDVQGL QAAWEALQTS GRPITPGTLR DATA SEQUENCE QLAITHHVLS GKWLXHLAPG FKLDHAWAGI ARAVVEGRLQ VAKVSPRAKE DATA SEQUENCE GGRQVICVYT DDFTDRLGVL EADSAIRAAG IKCLLTYKPD VYTYLGIYRA DATA SEQUENCE NRWHLCPTLY ESRFQXXXXX XGSRVLDRAN NVEL 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.733 176.600 0.222 0.000 1.382 17 E CA 0.000 56.532 56.400 0.220 0.000 0.976 17 E CB 0.000 29.733 29.700 0.054 0.000 0.812 18 D N 1.551 122.020 120.400 0.115 0.000 2.330 18 D HA -0.220 4.421 4.640 0.001 0.000 0.228 18 D C 1.818 178.030 176.300 -0.146 0.000 1.136 18 D CA 1.822 55.813 54.000 -0.015 0.000 0.983 18 D CB -1.172 39.592 40.800 -0.060 0.000 1.403 18 D HN 0.148 nan 8.370 nan 0.000 0.524 19 G N -1.564 106.983 108.800 -0.422 0.000 2.564 19 G HA2 -0.187 3.774 3.960 0.001 0.000 0.216 19 G HA3 -0.187 3.774 3.960 0.001 0.000 0.216 19 G C 0.900 175.506 174.900 -0.491 0.000 1.124 19 G CA 0.116 44.636 45.100 -0.968 0.000 0.764 19 G HN 0.209 nan 8.290 nan 0.000 0.550 20 F N 1.914 121.769 119.950 -0.159 0.000 2.802 20 F HA 0.121 4.649 4.527 0.001 0.000 0.300 20 F C 1.964 177.755 175.800 -0.015 0.000 1.168 20 F CA 0.271 58.237 58.000 -0.057 0.000 1.433 20 F CB -0.465 38.509 39.000 -0.044 0.000 1.115 20 F HN -0.015 nan 8.300 nan 0.000 0.582 21 T N -3.024 111.607 114.554 0.128 0.000 2.868 21 T HA 0.488 4.838 4.350 0.001 0.000 0.292 21 T C 1.514 176.288 174.700 0.122 0.000 1.028 21 T CA -0.257 61.913 62.100 0.118 0.000 1.059 21 T CB 1.672 70.598 68.868 0.097 0.000 0.991 21 T HN 0.091 nan 8.240 nan 0.000 0.531 22 A N 1.549 124.426 122.820 0.095 0.000 1.865 22 A HA -0.103 4.218 4.320 0.001 0.000 0.217 22 A C 2.149 179.779 177.584 0.078 0.000 1.191 22 A CA 1.800 53.885 52.037 0.080 0.000 0.623 22 A CB -1.048 17.987 19.000 0.058 0.000 0.826 22 A HN 0.939 nan 8.150 nan 0.000 0.444 23 E N -0.669 119.577 120.200 0.076 0.000 2.058 23 E HA -0.228 4.123 4.350 0.001 0.000 0.194 23 E C 2.035 178.678 176.600 0.071 0.000 0.997 23 E CA 1.504 57.942 56.400 0.063 0.000 0.801 23 E CB -0.581 29.153 29.700 0.058 0.000 0.746 23 E HN 0.784 nan 8.360 nan 0.000 0.450 24 H N 0.798 119.875 119.070 0.012 0.000 2.299 24 H HA 0.033 4.590 4.556 0.001 0.000 0.302 24 H C 2.012 177.334 175.328 -0.011 0.000 1.078 24 H CA 1.298 57.345 56.048 -0.002 0.000 1.323 24 H CB -0.317 29.438 29.762 -0.011 0.000 1.381 24 H HN 0.152 nan 8.280 nan 0.000 0.498 25 L N 0.377 121.743 121.223 0.238 0.000 2.265 25 L HA -0.151 4.189 4.340 0.001 0.000 0.215 25 L C 2.883 179.786 176.870 0.056 0.000 1.117 25 L CA 0.802 55.731 54.840 0.149 0.000 0.782 25 L CB -0.465 41.663 42.059 0.115 0.000 0.914 25 L HN 0.309 nan 8.230 nan 0.000 0.441 26 A N -0.154 122.688 122.820 0.036 0.000 1.872 26 A HA -0.080 4.241 4.320 0.001 0.000 0.214 26 A C 2.451 180.025 177.584 -0.017 0.000 1.187 26 A CA 1.437 53.482 52.037 0.014 0.000 0.614 26 A CB -0.524 18.486 19.000 0.017 0.000 0.826 26 A HN 0.371 nan 8.150 nan 0.000 0.442 27 A N -0.805 121.979 122.820 -0.059 0.000 2.066 27 A HA 0.017 4.338 4.320 0.001 0.000 0.218 27 A C 1.844 179.365 177.584 -0.105 0.000 1.157 27 A CA 1.765 53.749 52.037 -0.087 0.000 0.670 27 A CB -0.286 18.637 19.000 -0.128 0.000 0.804 27 A HN 0.455 nan 8.150 nan 0.000 0.453 28 E N 0.068 120.195 120.200 -0.122 0.000 2.285 28 E HA 0.223 4.574 4.350 0.001 0.000 0.194 28 E C 0.915 177.501 176.600 -0.024 0.000 0.997 28 E CA 0.694 57.044 56.400 -0.084 0.000 0.845 28 E CB -0.202 29.480 29.700 -0.029 0.000 0.782 28 E HN 0.572 nan 8.360 nan 0.000 0.491 32 A N -0.054 122.820 122.820 0.090 0.000 1.869 32 A HA 0.174 4.495 4.320 0.001 0.000 0.218 32 A C 0.926 178.578 177.584 0.113 0.000 1.203 32 A CA 3.068 55.170 52.037 0.108 0.000 0.638 32 A CB -0.552 18.531 19.000 0.138 0.000 0.831 32 A HN 1.294 nan 8.150 nan 0.000 0.450 36 P HA 0.349 nan 4.420 nan 0.000 0.282 36 P C -0.745 176.814 177.300 0.433 0.000 1.286 36 P CA -0.197 63.004 63.100 0.169 0.000 0.777 36 P CB 0.587 32.354 31.700 0.111 0.000 1.184 37 W N -0.913 120.430 121.300 0.072 0.000 2.883 37 W HA 0.435 5.096 4.660 0.001 0.000 0.335 37 W C -0.541 176.016 176.519 0.062 0.000 1.083 37 W CA -0.619 56.786 57.345 0.100 0.000 1.233 37 W CB 0.861 30.415 29.460 0.156 0.000 1.412 37 W HN 0.105 nan 8.180 nan 0.000 0.490 38 L N 4.036 125.395 121.223 0.226 0.000 2.295 38 L HA 0.405 4.746 4.340 0.001 0.000 0.288 38 L C -0.301 176.766 176.870 0.329 0.000 1.079 38 L CA -0.408 54.512 54.840 0.132 0.000 0.830 38 L CB -0.026 41.987 42.059 -0.077 0.000 1.200 38 L HN 0.006 nan 8.230 nan 0.000 0.438 39 V N 3.954 124.071 119.914 0.339 0.000 2.680 39 V HA 0.399 4.520 4.120 0.001 0.000 0.309 39 V C -0.784 175.369 176.094 0.099 0.000 1.052 39 V CA -0.717 61.708 62.300 0.209 0.000 0.908 39 V CB 2.330 34.180 31.823 0.044 0.000 1.001 39 V HN 0.402 nan 8.190 nan 0.000 0.431 40 F N 3.356 123.022 119.950 -0.473 0.000 2.403 40 F HA 0.542 5.069 4.527 0.001 0.000 0.355 40 F C -0.323 175.190 175.800 -0.479 0.000 1.119 40 F CA -0.491 56.989 58.000 -0.868 0.000 1.007 40 F CB 1.127 38.953 39.000 -1.957 0.000 1.194 40 F HN 0.516 nan 8.300 nan 0.000 0.443 41 D N 4.888 124.887 120.400 -0.667 0.000 2.359 41 D HA 0.340 4.981 4.640 0.001 0.000 0.230 41 D C 0.777 176.836 176.300 -0.401 0.000 1.118 41 D CA 0.161 53.992 54.000 -0.281 0.000 0.844 41 D CB 2.031 42.792 40.800 -0.065 0.000 1.059 41 D HN 0.731 nan 8.370 nan 0.000 0.493 42 A N 4.975 127.730 122.820 -0.109 0.000 2.015 42 A HA -0.154 4.167 4.320 0.001 0.000 0.219 42 A C 2.091 179.651 177.584 -0.040 0.000 1.163 42 A CA 1.046 53.072 52.037 -0.018 0.000 0.646 42 A CB -0.169 18.896 19.000 0.108 0.000 0.806 42 A HN 0.650 nan 8.150 nan 0.000 0.448 43 R N -0.214 120.276 120.500 -0.016 0.000 2.075 43 R HA -0.155 4.185 4.340 0.001 0.000 0.230 43 R C 2.462 178.734 176.300 -0.046 0.000 1.140 43 R CA 2.483 58.577 56.100 -0.010 0.000 0.928 43 R CB -0.656 29.652 30.300 0.014 0.000 0.834 43 R HN 0.595 nan 8.270 nan 0.000 0.429 44 T N -2.531 111.978 114.554 -0.075 0.000 3.023 44 T HA 0.022 4.372 4.350 0.001 0.000 0.266 44 T C 0.423 175.041 174.700 -0.137 0.000 1.093 44 T CA 0.847 62.894 62.100 -0.088 0.000 1.129 44 T CB 0.108 68.928 68.868 -0.080 0.000 0.899 44 T HN 0.137 nan 8.240 nan 0.000 0.491 45 T N 3.448 117.857 114.554 -0.242 0.000 2.847 45 T HA 0.519 4.869 4.350 0.001 0.000 0.291 45 T C -2.710 171.877 174.700 -0.188 0.000 0.998 45 T CA -1.185 60.736 62.100 -0.299 0.000 0.967 45 T CB 2.106 70.596 68.868 -0.630 0.000 0.954 45 T HN 0.028 nan 8.240 nan 0.000 0.441 46 P HA 0.184 nan 4.420 nan 0.000 0.286 46 P C 0.139 177.551 177.300 0.187 0.000 1.278 46 P CA -0.248 62.889 63.100 0.061 0.000 0.785 46 P CB 0.431 32.157 31.700 0.043 0.000 1.269 47 A N -0.979 121.917 122.820 0.127 0.000 2.460 47 A HA 0.122 4.443 4.320 0.001 0.000 0.258 47 A C 1.473 179.098 177.584 0.068 0.000 1.300 47 A CA 0.605 52.703 52.037 0.103 0.000 0.913 47 A CB -1.182 17.839 19.000 0.035 0.000 1.031 47 A HN 0.462 nan 8.150 nan 0.000 0.512 48 T N -1.558 113.054 114.554 0.096 0.000 3.069 48 T HA 0.090 4.440 4.350 0.001 0.000 0.252 48 T C 1.033 175.794 174.700 0.102 0.000 1.053 48 T CA 0.945 63.089 62.100 0.072 0.000 0.964 48 T CB -0.083 68.820 68.868 0.059 0.000 1.005 48 T HN 0.368 nan 8.240 nan 0.000 0.532 49 E N 0.517 120.823 120.200 0.177 0.000 2.364 49 E HA 0.175 4.526 4.350 0.001 0.000 0.203 49 E C 1.943 178.681 176.600 0.230 0.000 0.888 49 E CA 0.078 56.624 56.400 0.242 0.000 0.989 49 E CB -0.624 29.270 29.700 0.324 0.000 0.985 49 E HN 0.362 nan 8.360 nan 0.000 0.499 50 L N 2.756 123.984 121.223 0.009 0.000 2.030 50 L HA -0.308 4.033 4.340 0.001 0.000 0.222 50 L C 1.163 178.001 176.870 -0.054 0.000 1.082 50 L CA 2.469 57.035 54.840 -0.457 0.000 0.785 50 L CB -0.658 40.960 42.059 -0.735 0.000 0.895 50 L HN -0.049 nan 8.230 nan 0.000 0.439 51 D N 0.116 120.494 120.400 -0.036 0.000 2.177 51 D HA -0.309 4.332 4.640 0.001 0.000 0.189 51 D C 2.146 178.479 176.300 0.054 0.000 1.002 51 D CA 2.140 56.138 54.000 -0.004 0.000 0.845 51 D CB -0.749 40.052 40.800 0.002 0.000 0.960 51 D HN 0.570 nan 8.370 nan 0.000 0.447 52 A N -0.544 122.336 122.820 0.100 0.000 1.969 52 A HA -0.110 4.210 4.320 0.001 0.000 0.218 52 A C 2.063 179.745 177.584 0.164 0.000 1.169 52 A CA 1.365 53.466 52.037 0.107 0.000 0.635 52 A CB -1.203 17.867 19.000 0.116 0.000 0.810 52 A HN 0.446 nan 8.150 nan 0.000 0.445 53 W N 0.747 122.088 121.300 0.068 0.000 2.354 53 W HA -0.184 4.477 4.660 0.001 0.000 0.315 53 W C 1.806 178.400 176.519 0.124 0.000 1.206 53 W CA 2.062 59.505 57.345 0.162 0.000 1.290 53 W CB -0.345 29.227 29.460 0.187 0.000 1.152 53 W HN 0.254 nan 8.180 nan 0.000 0.489 54 L N 0.298 121.659 121.223 0.230 0.000 2.042 54 L HA -0.220 4.121 4.340 0.001 0.000 0.210 54 L C 2.603 179.448 176.870 -0.042 0.000 1.076 54 L CA 1.523 56.393 54.840 0.050 0.000 0.749 54 L CB -1.353 40.703 42.059 -0.006 0.000 0.893 54 L HN 0.129 nan 8.230 nan 0.000 0.432 55 A N -0.322 122.479 122.820 -0.032 0.000 2.016 55 A HA -0.174 4.147 4.320 0.001 0.000 0.217 55 A C 2.340 179.850 177.584 -0.124 0.000 1.162 55 A CA 1.318 53.320 52.037 -0.058 0.000 0.662 55 A CB -0.245 18.735 19.000 -0.032 0.000 0.812 55 A HN 0.309 nan 8.150 nan 0.000 0.450 56 K N -2.056 118.240 120.400 -0.174 0.000 2.305 56 K HA -0.013 4.308 4.320 0.001 0.000 0.199 56 K C -0.724 175.451 176.600 -0.708 0.000 1.047 56 K CA 0.722 56.774 56.287 -0.392 0.000 0.976 56 K CB -0.000 32.294 32.500 -0.342 0.000 0.765 56 K HN 0.439 nan 8.250 nan 0.000 0.474 57 Y N 1.257 121.374 120.300 -0.304 0.000 2.513 57 Y HA 0.304 4.855 4.550 0.001 0.000 0.341 57 Y C -2.555 173.183 175.900 -0.269 0.000 1.075 57 Y CA -2.692 55.204 58.100 -0.340 0.000 1.190 57 Y CB 1.102 39.227 38.460 -0.560 0.000 1.111 57 Y HN 0.039 nan 8.280 nan 0.000 0.644 58 P HA 0.182 nan 4.420 nan 0.000 0.278 58 P C -2.257 175.018 177.300 -0.041 0.000 1.238 58 P CA -1.706 61.392 63.100 -0.003 0.000 0.794 58 P CB 2.182 33.877 31.700 -0.008 0.000 0.955 59 P HA -0.098 nan 4.420 nan 0.000 0.220 59 P C 1.307 178.549 177.300 -0.096 0.000 1.148 59 P CA 1.194 64.203 63.100 -0.151 0.000 0.803 59 P CB -0.096 31.454 31.700 -0.251 0.000 0.782 60 S N -0.645 115.024 115.700 -0.051 0.000 2.453 60 S HA -0.061 4.410 4.470 0.001 0.000 0.231 60 S C 1.944 176.524 174.600 -0.033 0.000 1.005 60 S CA 0.878 59.057 58.200 -0.034 0.000 0.949 60 S CB -0.304 62.892 63.200 -0.007 0.000 0.774 60 S HN 0.206 nan 8.310 nan 0.000 0.510 61 Q N 0.566 120.345 119.800 -0.036 0.000 2.263 61 Q HA 0.213 4.554 4.340 0.001 0.000 0.196 61 Q C 0.719 176.701 176.000 -0.030 0.000 0.965 61 Q CA 0.334 56.118 55.803 -0.031 0.000 0.851 61 Q CB -0.703 28.014 28.738 -0.036 0.000 0.948 61 Q HN 0.281 nan 8.270 nan 0.000 0.516 62 V N 3.817 123.712 119.914 -0.032 0.000 2.539 62 V HA -0.031 4.089 4.120 0.001 0.000 0.300 62 V C 0.505 176.559 176.094 -0.067 0.000 1.019 62 V CA 0.652 62.936 62.300 -0.026 0.000 1.160 62 V CB -0.089 31.706 31.823 -0.046 0.000 0.901 62 V HN 0.389 nan 8.190 nan 0.000 0.481 63 T N 2.716 117.238 114.554 -0.053 0.000 2.859 63 T HA 0.450 4.800 4.350 0.001 0.000 0.281 63 T C 0.791 175.406 174.700 -0.142 0.000 1.005 63 T CA -0.875 61.180 62.100 -0.076 0.000 1.025 63 T CB 1.773 70.630 68.868 -0.017 0.000 0.977 63 T HN 0.456 nan 8.240 nan 0.000 0.458 64 R N 0.890 121.240 120.500 -0.250 0.000 2.154 64 R HA -0.134 4.207 4.340 0.001 0.000 0.248 64 R C 0.477 176.389 176.300 -0.646 0.000 1.155 64 R CA 1.840 57.638 56.100 -0.503 0.000 0.979 64 R CB -0.762 29.121 30.300 -0.694 0.000 0.869 64 R HN 0.851 nan 8.270 nan 0.000 0.452 65 Y N -1.933 118.343 120.300 -0.040 0.000 2.500 65 Y HA 0.369 4.919 4.550 0.001 0.000 0.246 65 Y C 1.021 176.916 175.900 -0.009 0.000 1.146 65 Y CA -0.072 58.014 58.100 -0.022 0.000 1.230 65 Y CB 0.882 39.328 38.460 -0.023 0.000 1.214 65 Y HN 0.201 nan 8.280 nan 0.000 0.526 66 G N 1.172 110.016 108.800 0.073 0.000 2.248 66 G HA2 -0.235 3.725 3.960 0.001 0.000 0.263 66 G HA3 -0.235 3.725 3.960 0.001 0.000 0.263 66 G C -0.516 174.424 174.900 0.067 0.000 1.082 66 G CA -0.045 45.092 45.100 0.062 0.000 0.863 66 G HN 0.258 nan 8.290 nan 0.000 0.495 67 D N 0.527 120.968 120.400 0.068 0.000 2.382 67 D HA 0.269 4.909 4.640 0.001 0.000 0.240 67 D C -1.852 174.467 176.300 0.032 0.000 1.146 67 D CA -0.642 53.390 54.000 0.052 0.000 0.897 67 D CB 0.488 41.318 40.800 0.050 0.000 1.197 67 D HN 0.135 nan 8.370 nan 0.000 0.432 68 P HA 0.019 nan 4.420 nan 0.000 0.266 68 P C 0.907 178.214 177.300 0.010 0.000 1.186 68 P CA 0.763 63.872 63.100 0.016 0.000 0.767 68 P CB 0.408 32.115 31.700 0.011 0.000 0.820 69 G N 0.839 109.642 108.800 0.006 0.000 2.179 69 G HA2 -0.234 3.726 3.960 0.001 0.000 0.260 69 G HA3 -0.234 3.726 3.960 0.001 0.000 0.260 69 G C 0.323 175.220 174.900 -0.005 0.000 0.977 69 G CA 0.212 45.311 45.100 -0.001 0.000 0.641 69 G HN 0.595 nan 8.290 nan 0.000 0.533 70 S N 1.252 116.954 115.700 0.004 0.000 2.654 70 S HA 0.590 5.060 4.470 0.001 0.000 0.283 70 S C -0.740 173.866 174.600 0.010 0.000 1.180 70 S CA -0.510 57.693 58.200 0.005 0.000 1.021 70 S CB 2.051 65.261 63.200 0.016 0.000 1.018 70 S HN 0.204 nan 8.310 nan 0.000 0.532 71 P HA 0.001 nan 4.420 nan 0.000 0.242 71 P C -0.565 176.832 177.300 0.163 0.000 1.197 71 P CA 0.486 63.590 63.100 0.005 0.000 0.765 71 P CB -0.231 31.381 31.700 -0.147 0.000 0.936 72 N N -0.344 118.430 118.700 0.123 0.000 2.410 72 N HA 0.106 4.846 4.740 0.001 0.000 0.287 72 N C -0.029 175.522 175.510 0.068 0.000 1.044 72 N CA -0.532 52.586 53.050 0.113 0.000 0.881 72 N CB 1.545 40.082 38.487 0.083 0.000 1.405 72 N HN -0.207 nan 8.380 nan 0.000 0.490 73 S N 0.228 115.968 115.700 0.066 0.000 2.679 73 S HA 0.111 4.582 4.470 0.001 0.000 0.233 73 S C -0.072 174.562 174.600 0.057 0.000 0.951 73 S CA -0.412 57.820 58.200 0.054 0.000 0.973 73 S CB -0.690 62.539 63.200 0.048 0.000 0.778 73 S HN 0.776 nan 8.310 nan 0.000 0.477 74 E N -0.709 119.526 120.200 0.059 0.000 2.372 74 E HA 0.483 4.834 4.350 0.001 0.000 0.279 74 E C -3.509 173.121 176.600 0.049 0.000 0.946 74 E CA -2.817 53.620 56.400 0.061 0.000 0.769 74 E CB 0.545 30.280 29.700 0.058 0.000 1.230 74 E HN -0.056 nan 8.360 nan 0.000 0.442 75 P HA -0.018 nan 4.420 nan 0.000 0.265 75 P C -0.874 176.417 177.300 -0.015 0.000 1.187 75 P CA -0.038 63.060 63.100 -0.004 0.000 0.766 75 P CB 0.538 32.268 31.700 0.051 0.000 0.820 76 V N 3.702 123.568 119.914 -0.080 0.000 2.443 76 V HA 0.311 4.431 4.120 0.001 0.000 0.293 76 V C 1.409 177.449 176.094 -0.091 0.000 1.021 76 V CA 0.080 62.359 62.300 -0.035 0.000 0.848 76 V CB 1.183 32.967 31.823 -0.064 0.000 0.998 76 V HN 0.767 nan 8.190 nan 0.000 0.424 77 G N 3.755 112.603 108.800 0.080 0.000 2.511 77 G HA2 -0.116 3.845 3.960 0.001 0.000 0.216 77 G HA3 -0.116 3.845 3.960 0.001 0.000 0.216 77 G C 0.134 174.756 174.900 -0.464 0.000 1.218 77 G CA 0.943 46.040 45.100 -0.005 0.000 0.788 77 G HN 0.546 nan 8.290 nan 0.000 0.560 78 W N -1.727 119.195 121.300 -0.630 0.000 3.060 78 W HA 0.724 5.385 4.660 0.001 0.000 0.346 78 W C -0.751 175.505 176.519 -0.438 0.000 1.194 78 W CA -0.949 55.968 57.345 -0.715 0.000 1.105 78 W CB 1.162 29.877 29.460 -1.242 0.000 1.487 78 W HN -0.160 nan 8.180 nan 0.000 0.592 79 I N 2.410 122.933 120.570 -0.079 0.000 2.439 79 I HA 0.631 4.801 4.170 0.001 0.000 0.285 79 I C -0.288 175.814 176.117 -0.025 0.000 1.021 79 I CA -0.697 60.564 61.300 -0.065 0.000 1.091 79 I CB 0.932 38.752 38.000 -0.299 0.000 1.242 79 I HN 0.406 nan 8.210 nan 0.000 0.439 80 A N 5.914 128.820 122.820 0.142 0.000 2.454 80 A HA 0.935 5.256 4.320 0.001 0.000 0.302 80 A C -1.211 176.382 177.584 0.014 0.000 1.079 80 A CA -0.580 51.467 52.037 0.016 0.000 0.731 80 A CB 2.034 20.912 19.000 -0.204 0.000 1.299 80 A HN 0.373 nan 8.150 nan 0.000 0.413 81 V N 1.747 121.629 119.914 -0.055 0.000 2.577 81 V HA 0.471 4.592 4.120 0.001 0.000 0.303 81 V C -1.655 174.348 176.094 -0.152 0.000 1.042 81 V CA -0.482 61.739 62.300 -0.132 0.000 0.872 81 V CB 1.316 33.131 31.823 -0.014 0.000 0.998 81 V HN 0.739 nan 8.190 nan 0.000 0.423 82 Y N 2.251 122.551 120.300 0.001 0.000 2.377 82 Y HA 0.794 5.344 4.550 0.001 0.000 0.339 82 Y C 0.798 176.689 175.900 -0.015 0.000 1.011 82 Y CA -0.925 57.134 58.100 -0.068 0.000 1.093 82 Y CB 1.948 40.391 38.460 -0.029 0.000 1.201 82 Y HN 0.735 nan 8.280 nan 0.000 0.455 83 G N 0.890 109.777 108.800 0.146 0.000 2.537 83 G HA2 0.291 4.251 3.960 0.001 0.000 0.297 83 G HA3 0.291 4.251 3.960 0.001 0.000 0.297 83 G C -0.849 174.110 174.900 0.098 0.000 1.310 83 G CA -1.040 44.120 45.100 0.100 0.000 1.027 83 G HN 0.614 nan 8.290 nan 0.000 0.505 84 Q N 0.205 120.047 119.800 0.070 0.000 2.320 84 Q HA 0.413 4.754 4.340 0.001 0.000 0.262 84 Q C 0.475 176.513 176.000 0.064 0.000 1.225 84 Q CA 0.855 56.691 55.803 0.056 0.000 0.916 84 Q CB -0.003 28.759 28.738 0.039 0.000 1.417 84 Q HN 1.067 nan 8.270 nan 0.000 0.462 85 G N 2.426 111.272 108.800 0.077 0.000 3.233 85 G HA2 -0.146 3.815 3.960 0.001 0.000 0.686 85 G HA3 -0.146 3.815 3.960 0.001 0.000 0.686 85 G C -1.400 173.598 174.900 0.164 0.000 1.153 85 G CA -0.901 44.249 45.100 0.083 0.000 0.853 85 G HN 0.531 nan 8.290 nan 0.000 0.582 86 Y N 2.393 122.659 120.300 -0.057 0.000 2.843 86 Y HA 0.473 5.024 4.550 0.001 0.000 0.254 86 Y C 0.409 176.235 175.900 -0.123 0.000 0.989 86 Y CA -0.324 57.719 58.100 -0.094 0.000 1.234 86 Y CB 0.015 38.374 38.460 -0.169 0.000 1.139 86 Y HN 1.630 nan 8.280 nan 0.000 0.543 87 S N 2.868 118.447 115.700 -0.203 0.000 2.593 87 S HA 0.113 4.583 4.470 0.001 0.000 0.300 87 S C -1.593 172.697 174.600 -0.517 0.000 1.267 87 S CA -0.405 57.628 58.200 -0.279 0.000 1.065 87 S CB 0.843 63.955 63.200 -0.146 0.000 0.807 87 S HN 0.564 nan 8.310 nan 0.000 0.499 88 P HA 0.066 nan 4.420 nan 0.000 0.269 88 P C -0.272 176.859 177.300 -0.281 0.000 1.461 88 P CA -0.181 62.615 63.100 -0.508 0.000 0.809 88 P CB -0.601 30.883 31.700 -0.360 0.000 1.503 89 N N 0.438 119.006 118.700 -0.219 0.000 2.468 89 N HA 0.056 4.796 4.740 0.001 0.000 0.265 89 N C 0.473 175.957 175.510 -0.043 0.000 1.199 89 N CA 0.260 53.247 53.050 -0.104 0.000 0.928 89 N CB 0.295 38.739 38.487 -0.072 0.000 1.059 89 N HN -0.188 nan 8.380 nan 0.000 0.467 90 S N 1.534 117.232 115.700 -0.004 0.000 2.602 90 S HA 0.373 4.844 4.470 0.001 0.000 0.240 90 S C 0.959 175.587 174.600 0.047 0.000 0.992 90 S CA -0.113 58.128 58.200 0.069 0.000 0.971 90 S CB -0.135 63.127 63.200 0.102 0.000 0.855 90 S HN 0.950 nan 8.310 nan 0.000 0.481 91 G N 2.591 111.413 108.800 0.036 0.000 2.588 91 G HA2 -0.208 3.753 3.960 0.001 0.000 0.273 91 G HA3 -0.208 3.753 3.960 0.001 0.000 0.273 91 G C -0.937 173.982 174.900 0.032 0.000 1.211 91 G CA 0.220 45.355 45.100 0.057 0.000 0.958 91 G HN 0.444 nan 8.290 nan 0.000 0.543 92 D N 0.359 120.776 120.400 0.030 0.000 2.823 92 D HA 0.356 4.996 4.640 0.001 0.000 0.255 92 D C 1.270 177.544 176.300 -0.043 0.000 1.257 92 D CA 0.066 54.078 54.000 0.020 0.000 0.803 92 D CB 1.059 41.916 40.800 0.095 0.000 1.384 92 D HN 0.261 nan 8.370 nan 0.000 0.541 93 V N 0.755 120.576 119.914 -0.156 0.000 2.568 93 V HA -0.306 3.814 4.120 0.001 0.000 0.253 93 V C 2.535 178.508 176.094 -0.203 0.000 1.072 93 V CA 1.764 63.895 62.300 -0.282 0.000 1.084 93 V CB -0.189 31.357 31.823 -0.462 0.000 0.676 93 V HN 0.337 nan 8.190 nan 0.000 0.469 94 Q N 1.447 121.178 119.800 -0.114 0.000 1.935 94 Q HA -0.195 4.145 4.340 0.001 0.000 0.212 94 Q C 2.289 178.236 176.000 -0.088 0.000 1.008 94 Q CA 2.721 58.480 55.803 -0.073 0.000 0.868 94 Q CB -1.388 27.336 28.738 -0.024 0.000 0.946 94 Q HN 0.474 nan 8.270 nan 0.000 0.418 95 G N 0.557 109.334 108.800 -0.038 0.000 2.446 95 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 95 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 95 G C 1.449 176.069 174.900 -0.467 0.000 1.168 95 G CA 1.020 46.093 45.100 -0.046 0.000 0.771 95 G HN 0.409 nan 8.290 nan 0.000 0.551 96 L N 0.397 121.122 121.223 -0.831 0.000 1.990 96 L HA -0.123 4.218 4.340 0.001 0.000 0.213 96 L C 2.534 179.226 176.870 -0.296 0.000 1.072 96 L CA 2.528 56.930 54.840 -0.730 0.000 0.755 96 L CB -0.575 41.210 42.059 -0.457 0.000 0.889 96 L HN 0.295 nan 8.230 nan 0.000 0.432 97 Q N -0.773 118.903 119.800 -0.207 0.000 2.557 97 Q HA 0.050 4.390 4.340 0.001 0.000 0.217 97 Q C 1.351 177.333 176.000 -0.030 0.000 0.978 97 Q CA 1.027 56.782 55.803 -0.079 0.000 0.950 97 Q CB -0.120 28.566 28.738 -0.087 0.000 0.991 97 Q HN 0.657 nan 8.270 nan 0.000 0.533 98 A N -1.347 121.432 122.820 -0.068 0.000 1.999 98 A HA 0.455 4.775 4.320 0.001 0.000 0.200 98 A C 2.016 179.585 177.584 -0.026 0.000 1.363 98 A CA 0.585 52.599 52.037 -0.039 0.000 0.844 98 A CB -0.668 18.312 19.000 -0.033 0.000 0.954 98 A HN 0.358 nan 8.150 nan 0.000 0.481 99 A N -0.709 122.088 122.820 -0.037 0.000 1.902 99 A HA -0.195 4.126 4.320 0.001 0.000 0.217 99 A C 2.084 179.703 177.584 0.058 0.000 1.181 99 A CA 1.433 53.479 52.037 0.014 0.000 0.623 99 A CB -1.062 17.956 19.000 0.030 0.000 0.818 99 A HN 0.846 nan 8.150 nan 0.000 0.443 100 W N 0.950 122.162 121.300 -0.147 0.000 2.342 100 W HA -0.235 4.426 4.660 0.000 0.000 0.297 100 W C 1.934 178.366 176.519 -0.146 0.000 1.213 100 W CA 1.849 59.100 57.345 -0.157 0.000 1.251 100 W CB -0.023 29.329 29.460 -0.180 0.000 1.136 100 W HN 0.636 nan 8.180 nan 0.000 0.526 101 E N 0.794 120.888 120.200 -0.177 0.000 2.072 101 E HA -0.169 4.181 4.350 0.001 0.000 0.191 101 E C 2.248 178.698 176.600 -0.249 0.000 0.985 101 E CA 1.709 57.939 56.400 -0.283 0.000 0.801 101 E CB -0.585 29.034 29.700 -0.136 0.000 0.750 101 E HN 0.104 nan 8.360 nan 0.000 0.452 102 A N 1.039 123.769 122.820 -0.150 0.000 1.972 102 A HA -0.105 4.216 4.320 0.001 0.000 0.219 102 A C 2.182 179.678 177.584 -0.147 0.000 1.169 102 A CA 1.225 53.193 52.037 -0.116 0.000 0.635 102 A CB -0.550 18.415 19.000 -0.058 0.000 0.810 102 A HN 0.340 nan 8.150 nan 0.000 0.446 103 L N -1.156 119.953 121.223 -0.190 0.000 2.007 103 L HA -0.207 4.134 4.340 0.001 0.000 0.205 103 L C 2.895 179.581 176.870 -0.308 0.000 1.073 103 L CA 1.444 56.162 54.840 -0.203 0.000 0.744 103 L CB -0.939 41.025 42.059 -0.157 0.000 0.898 103 L HN 0.433 nan 8.230 nan 0.000 0.435 104 Q N -0.187 119.288 119.800 -0.543 0.000 2.062 104 Q HA -0.179 4.162 4.340 0.001 0.000 0.209 104 Q C 0.872 176.690 176.000 -0.303 0.000 0.996 104 Q CA 1.823 57.296 55.803 -0.549 0.000 0.859 104 Q CB -0.554 27.710 28.738 -0.789 0.000 0.920 104 Q HN 0.404 nan 8.270 nan 0.000 0.415 105 T N 0.753 115.153 114.554 -0.257 0.000 4.647 105 T HA 0.144 4.495 4.350 0.001 0.000 0.224 105 T C 0.186 174.814 174.700 -0.120 0.000 0.928 105 T CA 0.161 62.166 62.100 -0.157 0.000 0.969 105 T CB -0.063 68.726 68.868 -0.132 0.000 1.425 105 T HN 0.129 nan 8.240 nan 0.000 1.045 106 S N -0.285 115.347 115.700 -0.113 0.000 2.342 106 S HA 0.299 4.770 4.470 0.001 0.000 0.229 106 S C 1.600 176.161 174.600 -0.066 0.000 0.900 106 S CA -0.146 58.005 58.200 -0.080 0.000 1.610 106 S CB 0.227 63.378 63.200 -0.081 0.000 1.250 106 S HN 0.717 nan 8.310 nan 0.000 0.610 107 G N 2.570 111.324 108.800 -0.076 0.000 2.189 107 G HA2 -0.296 3.664 3.960 0.001 0.000 0.267 107 G HA3 -0.296 3.664 3.960 0.001 0.000 0.267 107 G C 0.092 174.965 174.900 -0.045 0.000 0.975 107 G CA 0.246 45.317 45.100 -0.049 0.000 0.644 107 G HN 0.363 nan 8.290 nan 0.000 0.537 108 R N 0.667 121.130 120.500 -0.063 0.000 2.758 108 R HA 0.168 4.508 4.340 0.001 0.000 0.263 108 R C -1.951 174.331 176.300 -0.030 0.000 1.010 108 R CA -0.472 55.601 56.100 -0.046 0.000 1.114 108 R CB -0.325 29.940 30.300 -0.058 0.000 0.985 108 R HN 0.290 nan 8.270 nan 0.000 0.439 109 P HA 0.164 nan 4.420 nan 0.000 0.273 109 P C -0.330 176.987 177.300 0.028 0.000 1.319 109 P CA 0.182 63.290 63.100 0.014 0.000 0.885 109 P CB 0.107 31.817 31.700 0.017 0.000 1.015 110 I N 4.454 125.049 120.570 0.042 0.000 2.291 110 I HA 0.183 4.354 4.170 0.001 0.000 0.292 110 I C 1.036 177.208 176.117 0.092 0.000 1.064 110 I CA 0.124 61.474 61.300 0.083 0.000 1.269 110 I CB 0.738 38.797 38.000 0.098 0.000 1.418 110 I HN 0.352 nan 8.210 nan 0.000 0.485 111 T N 2.459 117.055 114.554 0.070 0.000 2.901 111 T HA 0.421 4.771 4.350 0.001 0.000 0.293 111 T C -2.297 172.419 174.700 0.026 0.000 1.084 111 T CA -2.042 60.092 62.100 0.057 0.000 1.008 111 T CB 2.044 70.942 68.868 0.051 0.000 1.170 111 T HN 0.089 nan 8.240 nan 0.000 0.509 112 P HA 0.032 nan 4.420 nan 0.000 0.222 112 P C 1.591 178.904 177.300 0.022 0.000 1.142 112 P CA 1.106 64.210 63.100 0.006 0.000 0.788 112 P CB -0.261 31.467 31.700 0.046 0.000 0.767 113 G N -0.746 108.075 108.800 0.034 0.000 2.408 113 G HA2 -0.177 3.784 3.960 0.001 0.000 0.215 113 G HA3 -0.177 3.784 3.960 0.001 0.000 0.215 113 G C 1.458 176.382 174.900 0.040 0.000 1.156 113 G CA 1.300 46.425 45.100 0.043 0.000 0.793 113 G HN 0.325 nan 8.290 nan 0.000 0.535 114 T N -0.176 114.398 114.554 0.034 0.000 2.942 114 T HA 0.120 4.471 4.350 0.001 0.000 0.265 114 T C 2.396 177.114 174.700 0.031 0.000 1.062 114 T CA 0.522 62.647 62.100 0.041 0.000 1.139 114 T CB -0.193 68.709 68.868 0.057 0.000 0.883 114 T HN 0.165 nan 8.240 nan 0.000 0.468 115 L N 0.340 121.551 121.223 -0.019 0.000 2.109 115 L HA 0.099 4.440 4.340 0.001 0.000 0.207 115 L C 3.192 180.058 176.870 -0.008 0.000 1.086 115 L CA 1.109 55.888 54.840 -0.101 0.000 0.760 115 L CB -0.531 41.344 42.059 -0.306 0.000 0.910 115 L HN 0.214 nan 8.230 nan 0.000 0.437 116 R N 0.322 120.857 120.500 0.059 0.000 2.073 116 R HA -0.235 4.105 4.340 0.001 0.000 0.234 116 R C 2.328 178.707 176.300 0.133 0.000 1.134 116 R CA 1.846 58.057 56.100 0.185 0.000 0.952 116 R CB -0.199 30.208 30.300 0.178 0.000 0.850 116 R HN 0.358 nan 8.270 nan 0.000 0.433 117 Q N 0.314 120.158 119.800 0.074 0.000 2.124 117 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 117 Q C 2.244 178.277 176.000 0.055 0.000 0.977 117 Q CA 1.285 57.116 55.803 0.046 0.000 0.850 117 Q CB 0.004 28.763 28.738 0.035 0.000 0.901 117 Q HN 0.426 nan 8.270 nan 0.000 0.429 118 L N -0.133 121.132 121.223 0.069 0.000 1.989 118 L HA -0.219 4.122 4.340 0.001 0.000 0.211 118 L C 2.479 179.421 176.870 0.120 0.000 1.071 118 L CA 1.273 56.168 54.840 0.092 0.000 0.749 118 L CB -0.583 41.500 42.059 0.040 0.000 0.890 118 L HN 0.285 nan 8.230 nan 0.000 0.431 119 A N -0.328 122.561 122.820 0.114 0.000 2.024 119 A HA -0.170 4.151 4.320 0.001 0.000 0.220 119 A C 2.131 179.770 177.584 0.092 0.000 1.164 119 A CA 1.501 53.632 52.037 0.157 0.000 0.643 119 A CB -0.657 18.539 19.000 0.326 0.000 0.806 119 A HN 0.456 nan 8.150 nan 0.000 0.451 120 I N -0.151 120.436 120.570 0.028 0.000 2.584 120 I HA -0.125 4.046 4.170 0.001 0.000 0.255 120 I C 2.268 178.270 176.117 -0.192 0.000 1.145 120 I CA 1.445 62.689 61.300 -0.094 0.000 1.462 120 I CB -0.303 37.646 38.000 -0.085 0.000 1.102 120 I HN 0.434 nan 8.210 nan 0.000 0.433 121 T N -3.025 111.478 114.554 -0.086 0.000 3.163 121 T HA -0.074 4.277 4.350 0.001 0.000 0.260 121 T C 0.708 175.158 174.700 -0.417 0.000 1.156 121 T CA 0.938 62.928 62.100 -0.183 0.000 1.072 121 T CB -0.421 68.420 68.868 -0.045 0.000 0.937 121 T HN 0.406 nan 8.240 nan 0.000 0.528 122 H N -0.769 118.219 119.070 -0.137 0.000 3.124 122 H HA 0.267 4.823 4.556 0.001 0.000 0.250 122 H C -0.203 175.129 175.328 0.008 0.000 1.184 122 H CA -0.779 55.231 56.048 -0.064 0.000 1.013 122 H CB 0.029 29.772 29.762 -0.032 0.000 1.891 122 H HN 0.277 nan 8.280 nan 0.000 0.687 123 H N -0.186 118.916 119.070 0.053 0.000 2.636 123 H HA -0.129 4.428 4.556 0.001 0.000 0.312 123 H C -0.348 175.015 175.328 0.058 0.000 1.106 123 H CA 0.908 56.976 56.048 0.033 0.000 1.139 123 H CB -1.574 28.191 29.762 0.005 0.000 1.423 123 H HN 0.165 nan 8.280 nan 0.000 0.407 124 V N 2.095 122.111 119.914 0.171 0.000 2.192 124 V HA 0.147 4.268 4.120 0.001 0.000 0.264 124 V C 0.806 177.031 176.094 0.217 0.000 1.155 124 V CA -0.065 62.334 62.300 0.164 0.000 1.005 124 V CB 0.587 32.481 31.823 0.118 0.000 1.201 124 V HN 0.187 nan 8.190 nan 0.000 0.468 125 L N 4.228 125.567 121.223 0.193 0.000 2.360 125 L HA 0.618 4.958 4.340 0.001 0.000 0.265 125 L C 0.064 177.095 176.870 0.270 0.000 1.066 125 L CA 0.061 55.023 54.840 0.203 0.000 0.929 125 L CB 0.691 42.772 42.059 0.036 0.000 1.306 125 L HN 0.653 nan 8.230 nan 0.000 0.434 126 S N 0.446 116.386 115.700 0.400 0.000 2.548 126 S HA 0.836 5.307 4.470 0.001 0.000 0.278 126 S C -0.590 174.236 174.600 0.376 0.000 1.150 126 S CA -0.477 57.945 58.200 0.370 0.000 0.907 126 S CB 1.915 65.267 63.200 0.255 0.000 1.108 126 S HN 0.465 nan 8.310 nan 0.000 0.459 127 G N 1.168 110.189 108.800 0.369 0.000 3.015 127 G HA2 0.838 4.799 3.960 0.001 0.000 0.281 127 G HA3 0.838 4.799 3.960 0.001 0.000 0.281 127 G C -1.667 172.980 174.900 -0.421 0.000 1.386 127 G CA -1.122 43.974 45.100 -0.006 0.000 0.959 127 G HN 0.981 nan 8.290 nan 0.000 0.522 128 K N -0.832 119.033 120.400 -0.892 0.000 2.482 128 K HA 0.322 4.643 4.320 0.001 0.000 0.251 128 K C -1.796 174.302 176.600 -0.837 0.000 0.936 128 K CA -0.911 54.919 56.287 -0.762 0.000 0.791 128 K CB 2.277 34.482 32.500 -0.492 0.000 1.213 128 K HN 0.514 nan 8.250 nan 0.000 0.428 129 W N 4.139 125.113 121.300 -0.544 0.000 2.345 129 W HA 0.288 4.949 4.660 0.001 0.000 0.308 129 W C -0.068 176.323 176.519 -0.213 0.000 1.273 129 W CA -0.595 56.608 57.345 -0.235 0.000 1.243 129 W CB 0.743 30.169 29.460 -0.056 0.000 1.260 129 W HN 0.347 nan 8.180 nan 0.000 0.509 133 L N 2.522 123.794 121.223 0.081 0.000 2.334 133 L HA 0.834 5.175 4.340 0.001 0.000 0.272 133 L C 0.622 177.537 176.870 0.075 0.000 1.020 133 L CA -0.437 54.428 54.840 0.041 0.000 0.812 133 L CB 1.648 43.718 42.059 0.019 0.000 1.264 133 L HN 0.988 nan 8.230 nan 0.000 0.439 134 A N 3.826 126.683 122.820 0.061 0.000 2.450 134 A HA 0.513 4.833 4.320 0.001 0.000 0.255 134 A C -2.149 175.458 177.584 0.039 0.000 1.096 134 A CA -1.014 51.055 52.037 0.054 0.000 0.778 134 A CB -0.755 18.273 19.000 0.047 0.000 1.031 134 A HN 0.557 nan 8.150 nan 0.000 0.494 135 P HA 0.262 nan 4.420 nan 0.000 0.261 135 P C 0.648 177.968 177.300 0.033 0.000 1.173 135 P CA 1.587 64.695 63.100 0.014 0.000 0.760 135 P CB 0.512 32.211 31.700 -0.001 0.000 0.783 136 G N 2.813 111.637 108.800 0.039 0.000 2.225 136 G HA2 -0.211 3.750 3.960 0.001 0.000 0.203 136 G HA3 -0.211 3.750 3.960 0.001 0.000 0.203 136 G C 0.033 174.994 174.900 0.101 0.000 1.335 136 G CA -0.184 44.961 45.100 0.075 0.000 1.183 136 G HN 0.333 nan 8.290 nan 0.000 0.488 137 F N 1.720 121.682 119.950 0.020 0.000 2.126 137 F HA 0.006 4.534 4.527 0.001 0.000 0.299 137 F C 2.708 178.545 175.800 0.061 0.000 1.096 137 F CA 2.820 60.840 58.000 0.034 0.000 1.255 137 F CB -0.021 38.973 39.000 -0.011 0.000 0.997 137 F HN 0.465 nan 8.300 nan 0.000 0.479 138 K N 0.713 121.219 120.400 0.177 0.000 2.009 138 K HA -0.205 4.116 4.320 0.001 0.000 0.210 138 K C 1.943 178.559 176.600 0.026 0.000 1.049 138 K CA 2.027 58.375 56.287 0.101 0.000 0.929 138 K CB -1.126 31.423 32.500 0.081 0.000 0.714 138 K HN 0.354 nan 8.250 nan 0.000 0.440 139 L N 1.007 122.247 121.223 0.028 0.000 1.973 139 L HA -0.127 4.213 4.340 0.001 0.000 0.208 139 L C 1.598 178.494 176.870 0.044 0.000 1.073 139 L CA 2.212 57.073 54.840 0.034 0.000 0.746 139 L CB -0.933 41.137 42.059 0.019 0.000 0.891 139 L HN 0.249 nan 8.230 nan 0.000 0.433 140 D N -1.379 119.020 120.400 -0.001 0.000 2.116 140 D HA -0.270 4.371 4.640 0.001 0.000 0.193 140 D C 2.176 178.404 176.300 -0.121 0.000 0.998 140 D CA 1.732 55.724 54.000 -0.013 0.000 0.836 140 D CB -0.249 40.520 40.800 -0.051 0.000 0.951 140 D HN 0.515 nan 8.370 nan 0.000 0.449 141 H N -0.072 118.720 119.070 -0.463 0.000 2.395 141 H HA 0.089 4.646 4.556 0.001 0.000 0.299 141 H C 1.818 176.978 175.328 -0.280 0.000 1.070 141 H CA 1.466 57.167 56.048 -0.578 0.000 1.356 141 H CB 0.123 29.134 29.762 -1.253 0.000 1.401 141 H HN 0.111 nan 8.280 nan 0.000 0.524 142 A N 2.073 124.820 122.820 -0.121 0.000 1.841 142 A HA -0.168 4.153 4.320 0.001 0.000 0.214 142 A C 2.534 180.075 177.584 -0.070 0.000 1.195 142 A CA 1.103 53.094 52.037 -0.077 0.000 0.611 142 A CB -1.651 17.362 19.000 0.021 0.000 0.835 142 A HN 0.761 nan 8.150 nan 0.000 0.443 143 W N 0.898 122.116 121.300 -0.137 0.000 2.315 143 W HA -0.286 4.374 4.660 0.001 0.000 0.323 143 W C 2.304 178.752 176.519 -0.118 0.000 1.233 143 W CA 2.396 59.682 57.345 -0.098 0.000 1.267 143 W CB -0.468 28.952 29.460 -0.067 0.000 1.160 143 W HN 0.442 nan 8.180 nan 0.000 0.474 144 A N 1.510 124.098 122.820 -0.386 0.000 1.896 144 A HA -0.242 4.078 4.320 0.001 0.000 0.220 144 A C 2.251 179.525 177.584 -0.517 0.000 1.206 144 A CA 3.170 54.910 52.037 -0.495 0.000 0.647 144 A CB -1.810 17.000 19.000 -0.317 0.000 0.828 144 A HN 0.483 nan 8.150 nan 0.000 0.455 145 G N -0.247 108.270 108.800 -0.473 0.000 2.459 145 G HA2 -0.228 3.733 3.960 0.001 0.000 0.217 145 G HA3 -0.228 3.733 3.960 0.001 0.000 0.217 145 G C 1.545 176.235 174.900 -0.349 0.000 1.183 145 G CA 1.190 46.049 45.100 -0.400 0.000 0.776 145 G HN 0.516 nan 8.290 nan 0.000 0.552 146 I N 1.504 121.870 120.570 -0.340 0.000 2.208 146 I HA -0.229 3.941 4.170 0.001 0.000 0.245 146 I C 3.173 179.022 176.117 -0.448 0.000 1.097 146 I CA 1.161 62.286 61.300 -0.291 0.000 1.363 146 I CB -0.199 37.720 38.000 -0.135 0.000 1.051 146 I HN 0.254 nan 8.210 nan 0.000 0.413 147 A N 0.374 122.703 122.820 -0.819 0.000 2.168 147 A HA -0.067 4.254 4.320 0.001 0.000 0.215 147 A C 2.243 179.519 177.584 -0.514 0.000 1.152 147 A CA 0.810 52.344 52.037 -0.838 0.000 0.716 147 A CB -0.424 17.831 19.000 -1.242 0.000 0.794 147 A HN 0.351 nan 8.150 nan 0.000 0.465 148 R N -0.865 119.383 120.500 -0.419 0.000 2.276 148 R HA 0.182 4.523 4.340 0.001 0.000 0.196 148 R C 2.121 178.290 176.300 -0.219 0.000 0.961 148 R CA 0.737 56.658 56.100 -0.298 0.000 1.024 148 R CB -0.092 30.056 30.300 -0.254 0.000 0.940 148 R HN 0.488 nan 8.270 nan 0.000 0.480 149 A N 0.920 123.613 122.820 -0.212 0.000 1.850 149 A HA -0.024 4.296 4.320 0.001 0.000 0.212 149 A C 2.218 179.736 177.584 -0.111 0.000 1.208 149 A CA 0.645 52.601 52.037 -0.135 0.000 0.609 149 A CB -0.605 18.327 19.000 -0.114 0.000 0.860 149 A HN 0.009 nan 8.150 nan 0.000 0.448 150 V N 0.429 120.268 119.914 -0.125 0.000 2.230 150 V HA -0.369 3.751 4.120 0.001 0.000 0.256 150 V C 2.451 178.514 176.094 -0.051 0.000 1.064 150 V CA 2.521 64.777 62.300 -0.074 0.000 1.050 150 V CB -1.459 30.310 31.823 -0.090 0.000 0.666 150 V HN 0.348 nan 8.190 nan 0.000 0.457 151 V N 0.078 119.937 119.914 -0.092 0.000 2.764 151 V HA -0.270 3.851 4.120 0.001 0.000 0.261 151 V C 2.259 178.342 176.094 -0.019 0.000 1.108 151 V CA 2.152 64.431 62.300 -0.035 0.000 1.129 151 V CB -0.965 30.783 31.823 -0.125 0.000 0.701 151 V HN 0.710 nan 8.190 nan 0.000 0.495 152 E N -0.253 119.922 120.200 -0.041 0.000 2.400 152 E HA 0.234 4.584 4.350 0.001 0.000 0.195 152 E C 1.715 178.311 176.600 -0.007 0.000 1.012 152 E CA 0.664 57.048 56.400 -0.026 0.000 0.875 152 E CB 0.380 30.055 29.700 -0.041 0.000 0.859 152 E HN 0.646 nan 8.360 nan 0.000 0.498 153 G N 2.021 110.820 108.800 -0.001 0.000 2.138 153 G HA2 -0.260 3.701 3.960 0.001 0.000 0.193 153 G HA3 -0.260 3.701 3.960 0.001 0.000 0.193 153 G C 0.759 175.669 174.900 0.017 0.000 0.998 153 G CA 0.059 45.168 45.100 0.014 0.000 0.668 153 G HN 0.169 nan 8.290 nan 0.000 0.516 154 R N -0.962 119.543 120.500 0.008 0.000 2.290 154 R HA 0.488 4.828 4.340 0.001 0.000 0.197 154 R C 0.747 177.066 176.300 0.032 0.000 0.913 154 R CA 0.400 56.509 56.100 0.015 0.000 1.040 154 R CB 0.434 30.734 30.300 0.000 0.000 0.992 154 R HN 0.415 nan 8.270 nan 0.000 0.500 155 L N -0.084 121.160 121.223 0.035 0.000 2.376 155 L HA 0.222 4.563 4.340 0.001 0.000 0.258 155 L C 1.049 177.959 176.870 0.067 0.000 1.013 155 L CA -0.710 54.165 54.840 0.060 0.000 0.822 155 L CB 2.353 44.440 42.059 0.048 0.000 1.388 155 L HN -0.066 nan 8.230 nan 0.000 0.413 156 Q N 0.792 120.648 119.800 0.093 0.000 2.061 156 Q HA 0.166 4.507 4.340 0.001 0.000 0.195 156 Q C -0.280 175.721 176.000 0.001 0.000 0.967 156 Q CA 0.816 56.666 55.803 0.079 0.000 0.829 156 Q CB 0.425 29.245 28.738 0.137 0.000 0.900 156 Q HN 0.371 nan 8.270 nan 0.000 0.450 157 V N -0.304 119.623 119.914 0.022 0.000 3.077 157 V HA 0.750 4.871 4.120 0.001 0.000 0.299 157 V C -1.478 174.728 176.094 0.188 0.000 1.276 157 V CA -0.444 61.861 62.300 0.009 0.000 0.993 157 V CB 1.984 33.615 31.823 -0.320 0.000 1.076 157 V HN 0.484 nan 8.190 nan 0.000 0.434 158 A N 3.386 126.323 122.820 0.195 0.000 2.594 158 A HA 0.966 5.287 4.320 0.001 0.000 0.295 158 A C -1.184 176.562 177.584 0.270 0.000 1.071 158 A CA -0.731 51.450 52.037 0.241 0.000 0.685 158 A CB 2.227 21.387 19.000 0.267 0.000 1.285 158 A HN 0.755 nan 8.150 nan 0.000 0.405 159 K N -0.429 120.017 120.400 0.077 0.000 2.469 159 K HA 0.800 5.120 4.320 0.001 0.000 0.268 159 K C -1.794 174.623 176.600 -0.305 0.000 1.027 159 K CA -0.933 55.246 56.287 -0.180 0.000 0.893 159 K CB 2.564 34.819 32.500 -0.408 0.000 1.460 159 K HN 0.867 nan 8.250 nan 0.000 0.449 160 V N 1.365 121.023 119.914 -0.426 0.000 2.653 160 V HA 0.218 4.338 4.120 0.001 0.000 0.298 160 V C -1.075 174.835 176.094 -0.307 0.000 1.097 160 V CA -0.485 61.567 62.300 -0.413 0.000 0.908 160 V CB 1.751 33.020 31.823 -0.923 0.000 1.024 160 V HN 0.904 nan 8.190 nan 0.000 0.435 161 S N 8.767 124.297 115.700 -0.283 0.000 2.549 161 S HA 0.462 4.933 4.470 0.001 0.000 0.286 161 S C -2.153 172.231 174.600 -0.360 0.000 1.314 161 S CA -0.626 57.282 58.200 -0.487 0.000 1.062 161 S CB 0.998 63.829 63.200 -0.615 0.000 0.865 161 S HN 0.777 nan 8.310 nan 0.000 0.498 162 P HA 0.153 nan 4.420 nan 0.000 0.274 162 P C 0.041 177.209 177.300 -0.221 0.000 1.246 162 P CA -0.707 62.240 63.100 -0.255 0.000 0.795 162 P CB 0.540 32.098 31.700 -0.236 0.000 1.006 163 R N 1.030 121.438 120.500 -0.154 0.000 2.802 163 R HA 0.258 4.599 4.340 0.001 0.000 0.264 163 R C -0.563 175.665 176.300 -0.120 0.000 0.996 163 R CA 0.206 56.238 56.100 -0.114 0.000 1.123 163 R CB -0.188 30.070 30.300 -0.069 0.000 0.996 163 R HN 0.587 nan 8.270 nan 0.000 0.444 164 A N 3.359 126.129 122.820 -0.083 0.000 2.332 164 A HA 0.268 4.588 4.320 0.001 0.000 0.300 164 A C 0.341 177.933 177.584 0.014 0.000 1.153 164 A CA -0.796 51.213 52.037 -0.046 0.000 0.764 164 A CB 1.159 20.116 19.000 -0.072 0.000 1.174 164 A HN 1.020 nan 8.150 nan 0.000 0.467 165 K N 0.809 121.254 120.400 0.075 0.000 2.200 165 K HA -0.249 4.072 4.320 0.001 0.000 0.206 165 K C 0.111 176.721 176.600 0.017 0.000 0.782 165 K CA 2.346 58.667 56.287 0.057 0.000 1.047 165 K CB -0.274 32.266 32.500 0.066 0.000 0.989 165 K HN 0.700 nan 8.250 nan 0.000 0.595 166 E N 1.542 121.748 120.200 0.009 0.000 2.594 166 E HA 0.142 4.493 4.350 0.001 0.000 0.300 166 E C 0.823 177.414 176.600 -0.015 0.000 1.568 166 E CA 0.650 57.047 56.400 -0.006 0.000 1.811 166 E CB -0.535 29.158 29.700 -0.011 0.000 1.458 166 E HN 0.525 nan 8.360 nan 0.000 0.470 167 G N 1.116 109.907 108.800 -0.015 0.000 2.551 167 G HA2 -0.123 3.837 3.960 0.001 0.000 0.383 167 G HA3 -0.123 3.837 3.960 0.001 0.000 0.383 167 G C 0.508 175.387 174.900 -0.036 0.000 1.370 167 G CA 0.359 45.445 45.100 -0.024 0.000 0.940 167 G HN 1.046 nan 8.290 nan 0.000 0.524 168 G N -2.312 106.467 108.800 -0.034 0.000 3.233 168 G HA2 0.295 4.256 3.960 0.001 0.000 0.686 168 G HA3 0.295 4.256 3.960 0.001 0.000 0.686 168 G C -0.143 174.731 174.900 -0.044 0.000 1.153 168 G CA 0.312 45.384 45.100 -0.046 0.000 0.853 168 G HN 1.118 nan 8.290 nan 0.000 0.582 169 R N 2.140 122.628 120.500 -0.019 0.000 2.763 169 R HA -0.008 4.333 4.340 0.001 0.000 0.348 169 R C 1.366 177.664 176.300 -0.004 0.000 0.826 169 R CA 0.585 56.708 56.100 0.038 0.000 1.109 169 R CB 0.137 30.562 30.300 0.208 0.000 0.889 169 R HN 0.716 nan 8.270 nan 0.000 0.402 170 Q N 0.877 120.664 119.800 -0.021 0.000 2.722 170 Q HA 0.162 4.503 4.340 0.001 0.000 0.214 170 Q C 0.208 176.191 176.000 -0.029 0.000 1.109 170 Q CA -0.232 55.530 55.803 -0.069 0.000 1.066 170 Q CB 0.475 29.149 28.738 -0.106 0.000 1.290 170 Q HN 0.335 nan 8.270 nan 0.000 0.620 171 V N 0.322 120.192 119.914 -0.073 0.000 2.732 171 V HA 0.531 4.652 4.120 0.001 0.000 0.310 171 V C -0.136 175.970 176.094 0.019 0.000 1.053 171 V CA -0.686 61.613 62.300 -0.001 0.000 0.957 171 V CB 1.369 33.196 31.823 0.006 0.000 1.018 171 V HN 0.555 nan 8.190 nan 0.000 0.452 172 I N 2.805 123.411 120.570 0.060 0.000 2.560 172 I HA 0.301 4.472 4.170 0.001 0.000 0.283 172 I C -0.666 175.468 176.117 0.028 0.000 1.115 172 I CA -0.192 61.139 61.300 0.051 0.000 1.066 172 I CB 1.623 39.665 38.000 0.070 0.000 1.221 172 I HN 0.845 nan 8.210 nan 0.000 0.450 173 C N 4.902 124.178 119.300 -0.040 0.000 2.329 173 C HA 0.846 5.307 4.460 0.001 0.000 0.329 173 C C 0.008 174.744 174.990 -0.423 0.000 1.275 173 C CA -0.694 58.174 59.018 -0.250 0.000 1.726 173 C CB 0.704 28.223 27.740 -0.370 0.000 2.291 173 C HN 0.438 nan 8.230 nan 0.000 0.514 174 V N 3.899 123.602 119.914 -0.351 0.000 2.483 174 V HA 0.452 4.573 4.120 0.001 0.000 0.295 174 V C -0.729 175.144 176.094 -0.369 0.000 1.035 174 V CA -0.227 61.937 62.300 -0.227 0.000 0.896 174 V CB 1.180 33.029 31.823 0.043 0.000 0.986 174 V HN 0.853 nan 8.190 nan 0.000 0.447 175 Y N 2.040 122.377 120.300 0.062 0.000 2.387 175 Y HA 0.693 5.243 4.550 0.001 0.000 0.336 175 Y C 0.642 176.619 175.900 0.128 0.000 1.067 175 Y CA -0.703 57.428 58.100 0.052 0.000 1.114 175 Y CB 2.174 40.648 38.460 0.024 0.000 1.208 175 Y HN 0.721 nan 8.280 nan 0.000 0.458 176 T N -1.836 112.919 114.554 0.334 0.000 2.909 176 T HA 0.511 4.862 4.350 0.001 0.000 0.299 176 T C -1.395 173.482 174.700 0.296 0.000 1.073 176 T CA -1.200 61.083 62.100 0.306 0.000 0.999 176 T CB 1.601 70.677 68.868 0.347 0.000 1.098 176 T HN 0.526 nan 8.240 nan 0.000 0.477 177 D N 0.848 121.386 120.400 0.231 0.000 2.485 177 D HA 0.532 5.173 4.640 0.001 0.000 0.229 177 D C -0.634 175.763 176.300 0.162 0.000 1.101 177 D CA -0.187 53.933 54.000 0.199 0.000 0.906 177 D CB 0.352 41.245 40.800 0.155 0.000 1.019 177 D HN 0.668 nan 8.370 nan 0.000 0.516 178 D N 1.984 122.498 120.400 0.190 0.000 2.933 178 D HA -0.149 4.491 4.640 0.001 0.000 0.152 178 D C -0.241 176.112 176.300 0.088 0.000 1.025 178 D CA -0.280 53.772 54.000 0.088 0.000 1.250 178 D CB -0.955 39.865 40.800 0.033 0.000 0.529 178 D HN 0.340 nan 8.370 nan 0.000 0.557 179 F N 1.256 121.285 119.950 0.131 0.000 2.325 179 F HA -0.002 4.525 4.527 0.001 0.000 0.299 179 F C 2.336 178.145 175.800 0.015 0.000 1.090 179 F CA 1.470 59.492 58.000 0.038 0.000 1.392 179 F CB -0.990 38.087 39.000 0.129 0.000 1.053 179 F HN 0.219 nan 8.300 nan 0.000 0.521 180 T N -2.015 112.080 114.554 -0.764 0.000 2.946 180 T HA -0.209 4.142 4.350 0.001 0.000 0.271 180 T C 0.593 175.207 174.700 -0.143 0.000 1.104 180 T CA 1.143 62.963 62.100 -0.467 0.000 1.114 180 T CB -0.976 67.596 68.868 -0.492 0.000 0.867 180 T HN 0.365 nan 8.240 nan 0.000 0.513 181 D N 1.365 121.698 120.400 -0.110 0.000 2.479 181 D HA 0.219 4.860 4.640 0.001 0.000 0.218 181 D C 1.483 177.744 176.300 -0.065 0.000 1.131 181 D CA -0.860 53.105 54.000 -0.057 0.000 0.916 181 D CB 0.698 41.478 40.800 -0.034 0.000 1.022 181 D HN 0.503 nan 8.370 nan 0.000 0.515 182 R N 2.717 123.167 120.500 -0.083 0.000 2.159 182 R HA -0.179 4.162 4.340 0.001 0.000 0.237 182 R C 1.536 177.771 176.300 -0.108 0.000 1.131 182 R CA 0.907 56.902 56.100 -0.175 0.000 0.982 182 R CB -0.446 29.761 30.300 -0.155 0.000 0.868 182 R HN 0.406 nan 8.270 nan 0.000 0.453 183 L N 1.211 122.404 121.223 -0.049 0.000 2.017 183 L HA 0.059 4.399 4.340 0.001 0.000 0.208 183 L C 2.400 179.275 176.870 0.009 0.000 1.073 183 L CA 2.401 57.231 54.840 -0.018 0.000 0.745 183 L CB -1.092 40.962 42.059 -0.008 0.000 0.894 183 L HN 0.346 nan 8.230 nan 0.000 0.432 184 G N -1.428 107.383 108.800 0.018 0.000 2.443 184 G HA2 -0.145 3.816 3.960 0.001 0.000 0.219 184 G HA3 -0.145 3.816 3.960 0.001 0.000 0.219 184 G C 1.483 176.448 174.900 0.109 0.000 1.131 184 G CA 0.946 46.083 45.100 0.061 0.000 0.775 184 G HN 0.352 nan 8.290 nan 0.000 0.547 185 V N 0.897 120.848 119.914 0.062 0.000 2.358 185 V HA -0.082 4.039 4.120 0.001 0.000 0.246 185 V C 2.854 179.122 176.094 0.289 0.000 1.047 185 V CA 1.244 63.627 62.300 0.137 0.000 1.035 185 V CB -0.392 31.280 31.823 -0.251 0.000 0.658 185 V HN 0.338 nan 8.190 nan 0.000 0.452 186 L N -0.291 121.001 121.223 0.115 0.000 2.093 186 L HA -0.146 4.194 4.340 0.001 0.000 0.208 186 L C 2.575 179.485 176.870 0.068 0.000 1.085 186 L CA 1.476 56.368 54.840 0.087 0.000 0.755 186 L CB -0.657 41.412 42.059 0.017 0.000 0.904 186 L HN 0.391 nan 8.230 nan 0.000 0.435 187 E N 0.365 120.609 120.200 0.073 0.000 2.153 187 E HA -0.203 4.148 4.350 0.001 0.000 0.194 187 E C 2.296 178.935 176.600 0.065 0.000 0.988 187 E CA 1.110 57.543 56.400 0.054 0.000 0.811 187 E CB -0.112 29.621 29.700 0.055 0.000 0.746 187 E HN 0.517 nan 8.360 nan 0.000 0.466 188 A N 1.641 124.541 122.820 0.134 0.000 1.872 188 A HA -0.226 4.094 4.320 0.001 0.000 0.214 188 A C 1.899 179.480 177.584 -0.005 0.000 1.187 188 A CA 1.763 53.886 52.037 0.143 0.000 0.614 188 A CB -0.536 18.670 19.000 0.343 0.000 0.826 188 A HN 0.247 nan 8.150 nan 0.000 0.442 189 D N -0.639 119.723 120.400 -0.063 0.000 2.123 189 D HA -0.177 4.464 4.640 0.001 0.000 0.196 189 D C 2.110 178.304 176.300 -0.177 0.000 0.992 189 D CA 1.871 55.669 54.000 -0.338 0.000 0.833 189 D CB -0.111 40.507 40.800 -0.302 0.000 0.954 189 D HN 0.335 nan 8.370 nan 0.000 0.455 190 S N -0.995 114.659 115.700 -0.076 0.000 2.359 190 S HA -0.196 4.275 4.470 0.001 0.000 0.224 190 S C 2.120 176.694 174.600 -0.043 0.000 1.035 190 S CA 1.708 59.879 58.200 -0.047 0.000 1.018 190 S CB -0.720 62.469 63.200 -0.019 0.000 0.876 190 S HN 0.423 nan 8.310 nan 0.000 0.448 191 A N 1.477 124.277 122.820 -0.034 0.000 1.883 191 A HA -0.026 4.295 4.320 0.001 0.000 0.217 191 A C 2.147 179.699 177.584 -0.053 0.000 1.186 191 A CA 1.671 53.689 52.037 -0.033 0.000 0.624 191 A CB -0.901 18.089 19.000 -0.016 0.000 0.822 191 A HN 0.643 nan 8.150 nan 0.000 0.444 192 I N -0.838 119.683 120.570 -0.082 0.000 2.163 192 I HA -0.289 3.882 4.170 0.001 0.000 0.243 192 I C 2.687 178.761 176.117 -0.071 0.000 1.085 192 I CA 1.252 62.493 61.300 -0.098 0.000 1.347 192 I CB -0.377 37.518 38.000 -0.174 0.000 1.044 192 I HN 0.217 nan 8.210 nan 0.000 0.408 193 R N 1.025 121.489 120.500 -0.061 0.000 2.096 193 R HA -0.049 4.292 4.340 0.001 0.000 0.235 193 R C 2.322 178.640 176.300 0.029 0.000 1.127 193 R CA 1.489 57.595 56.100 0.010 0.000 0.968 193 R CB -1.103 29.209 30.300 0.021 0.000 0.861 193 R HN 0.389 nan 8.270 nan 0.000 0.440 194 A N 1.167 123.987 122.820 0.001 0.000 2.070 194 A HA -0.012 4.309 4.320 0.001 0.000 0.220 194 A C 2.066 179.648 177.584 -0.002 0.000 1.159 194 A CA 1.521 53.560 52.037 0.005 0.000 0.656 194 A CB -0.345 18.648 19.000 -0.011 0.000 0.800 194 A HN 0.313 nan 8.150 nan 0.000 0.453 195 A N -1.447 121.359 122.820 -0.024 0.000 2.259 195 A HA 0.413 4.734 4.320 0.001 0.000 0.208 195 A C 1.655 179.235 177.584 -0.006 0.000 1.201 195 A CA 1.046 53.055 52.037 -0.048 0.000 0.824 195 A CB -1.099 17.847 19.000 -0.090 0.000 0.838 195 A HN 1.865 nan 8.150 nan 0.000 0.485 196 G N -0.984 107.831 108.800 0.024 0.000 2.160 196 G HA2 -0.205 3.756 3.960 0.001 0.000 0.244 196 G HA3 -0.205 3.756 3.960 0.001 0.000 0.244 196 G C -0.196 174.684 174.900 -0.032 0.000 1.022 196 G CA 0.227 45.348 45.100 0.036 0.000 0.741 196 G HN 0.341 nan 8.290 nan 0.000 0.508 197 I N 0.170 120.710 120.570 -0.050 0.000 2.312 197 I HA 0.348 4.519 4.170 0.001 0.000 0.291 197 I C 1.234 177.237 176.117 -0.190 0.000 1.031 197 I CA -0.119 61.122 61.300 -0.099 0.000 1.293 197 I CB 1.499 39.457 38.000 -0.069 0.000 1.403 197 I HN 0.120 nan 8.210 nan 0.000 0.484 198 K N 3.246 123.427 120.400 -0.365 0.000 2.367 198 K HA 0.192 4.512 4.320 0.001 0.000 0.194 198 K C 0.425 176.894 176.600 -0.219 0.000 1.027 198 K CA 0.036 55.950 56.287 -0.622 0.000 1.075 198 K CB 0.151 32.047 32.500 -1.007 0.000 0.845 198 K HN 0.582 nan 8.250 nan 0.000 0.529 199 C N 1.190 120.398 119.300 -0.153 0.000 2.767 199 C HA 0.068 4.528 4.460 0.001 0.000 0.353 199 C C 0.675 175.626 174.990 -0.065 0.000 1.376 199 C CA -0.969 57.984 59.018 -0.108 0.000 2.284 199 C CB -0.260 27.407 27.740 -0.123 0.000 2.535 199 C HN 0.359 nan 8.230 nan 0.000 0.745 200 L N 1.734 122.918 121.223 -0.064 0.000 2.326 200 L HA 0.561 4.902 4.340 0.001 0.000 0.278 200 L C -0.669 176.196 176.870 -0.008 0.000 1.092 200 L CA 0.429 55.258 54.840 -0.018 0.000 0.810 200 L CB 0.098 42.157 42.059 0.001 0.000 1.153 200 L HN 0.496 nan 8.230 nan 0.000 0.439 201 L N 4.448 125.675 121.223 0.008 0.000 2.317 201 L HA 0.669 5.009 4.340 0.001 0.000 0.281 201 L C -0.280 176.851 176.870 0.435 0.000 1.024 201 L CA -0.644 54.243 54.840 0.080 0.000 0.810 201 L CB 1.872 43.694 42.059 -0.395 0.000 1.240 201 L HN 0.744 nan 8.230 nan 0.000 0.427 202 T N -1.452 113.446 114.554 0.574 0.000 2.881 202 T HA 0.369 4.719 4.350 0.001 0.000 0.291 202 T C -1.012 173.869 174.700 0.302 0.000 0.990 202 T CA -0.636 61.737 62.100 0.454 0.000 0.976 202 T CB 1.155 70.145 68.868 0.202 0.000 0.970 202 T HN 0.327 nan 8.240 nan 0.000 0.438 203 Y N 2.671 122.815 120.300 -0.260 0.000 2.327 203 Y HA 0.561 5.111 4.550 0.001 0.000 0.336 203 Y C 0.190 175.809 175.900 -0.469 0.000 1.035 203 Y CA -0.731 56.968 58.100 -0.668 0.000 1.165 203 Y CB 1.067 38.768 38.460 -1.265 0.000 1.181 203 Y HN 0.778 nan 8.280 nan 0.000 0.494 204 K N 8.623 128.722 120.400 -0.503 0.000 2.535 204 K HA 0.475 4.795 4.320 0.001 0.000 0.253 204 K C -3.075 173.257 176.600 -0.446 0.000 0.953 204 K CA -2.236 53.771 56.287 -0.466 0.000 0.863 204 K CB 1.546 33.856 32.500 -0.317 0.000 1.111 204 K HN 0.366 nan 8.250 nan 0.000 0.431 205 P HA 0.056 nan 4.420 nan 0.000 0.271 205 P C -0.245 177.047 177.300 -0.015 0.000 1.218 205 P CA -0.230 62.745 63.100 -0.209 0.000 0.780 205 P CB 0.754 32.121 31.700 -0.556 0.000 0.901 206 D N 1.294 121.744 120.400 0.084 0.000 2.149 206 D HA -0.141 4.499 4.640 0.001 0.000 0.198 206 D C 1.889 178.317 176.300 0.213 0.000 0.990 206 D CA 1.002 55.061 54.000 0.098 0.000 0.839 206 D CB -0.485 40.442 40.800 0.210 0.000 0.948 206 D HN 0.104 nan 8.370 nan 0.000 0.460 207 V N 0.333 120.388 119.914 0.234 0.000 2.324 207 V HA -0.337 3.784 4.120 0.001 0.000 0.250 207 V C 1.864 177.948 176.094 -0.016 0.000 1.060 207 V CA 1.719 64.086 62.300 0.111 0.000 1.042 207 V CB -0.519 31.299 31.823 -0.008 0.000 0.650 207 V HN 0.091 nan 8.190 nan 0.000 0.450 208 Y N 1.173 121.377 120.300 -0.159 0.000 2.030 208 Y HA -0.225 4.325 4.550 0.001 0.000 0.274 208 Y C 2.929 178.741 175.900 -0.147 0.000 1.153 208 Y CA 2.514 60.505 58.100 -0.182 0.000 1.115 208 Y CB -1.512 36.850 38.460 -0.164 0.000 0.969 208 Y HN 0.212 nan 8.280 nan 0.000 0.488 209 T N -0.454 114.135 114.554 0.057 0.000 2.720 209 T HA -0.221 4.130 4.350 0.001 0.000 0.268 209 T C 1.517 176.183 174.700 -0.057 0.000 1.037 209 T CA 1.627 63.708 62.100 -0.032 0.000 1.144 209 T CB -0.595 68.220 68.868 -0.088 0.000 0.864 209 T HN 0.196 nan 8.240 nan 0.000 0.444 210 Y N 1.347 121.619 120.300 -0.047 0.000 2.034 210 Y HA 0.018 4.569 4.550 0.001 0.000 0.269 210 Y C 2.075 177.890 175.900 -0.143 0.000 1.125 210 Y CA 0.745 58.801 58.100 -0.073 0.000 1.097 210 Y CB -0.828 37.588 38.460 -0.073 0.000 0.978 210 Y HN 0.099 nan 8.280 nan 0.000 0.480 211 L N 0.326 121.506 121.223 -0.072 0.000 2.784 211 L HA 0.017 4.357 4.340 0.001 0.000 0.247 211 L C 0.838 177.542 176.870 -0.277 0.000 1.162 211 L CA 0.591 55.231 54.840 -0.333 0.000 0.881 211 L CB -1.610 39.907 42.059 -0.904 0.000 1.032 211 L HN 0.516 nan 8.230 nan 0.000 0.446 212 G N 1.612 110.304 108.800 -0.181 0.000 2.434 212 G HA2 -0.237 3.723 3.960 0.001 0.000 0.224 212 G HA3 -0.237 3.723 3.960 0.001 0.000 0.224 212 G C -0.215 174.558 174.900 -0.211 0.000 0.807 212 G CA -0.430 44.516 45.100 -0.257 0.000 1.113 212 G HN 0.199 nan 8.290 nan 0.000 0.327 213 I N 3.826 124.303 120.570 -0.155 0.000 2.905 213 I HA 0.228 4.399 4.170 0.001 0.000 0.297 213 I C 0.783 176.975 176.117 0.125 0.000 1.358 213 I CA -1.465 59.855 61.300 0.033 0.000 0.975 213 I CB -0.742 37.252 38.000 -0.009 0.000 1.857 213 I HN 0.378 nan 8.210 nan 0.000 0.612 214 Y N 3.033 123.432 120.300 0.165 0.000 2.117 214 Y HA -0.129 4.421 4.550 0.001 0.000 0.380 214 Y C 2.202 178.142 175.900 0.066 0.000 1.241 214 Y CA 0.466 58.623 58.100 0.094 0.000 1.732 214 Y CB 0.267 38.766 38.460 0.065 0.000 1.453 214 Y HN 0.414 nan 8.280 nan 0.000 0.740 215 R N -0.665 119.969 120.500 0.223 0.000 2.237 215 R HA 0.432 4.773 4.340 0.001 0.000 0.195 215 R C 1.045 177.363 176.300 0.031 0.000 0.956 215 R CA 0.778 56.936 56.100 0.096 0.000 1.029 215 R CB -0.215 30.116 30.300 0.052 0.000 0.972 215 R HN 0.411 nan 8.270 nan 0.000 0.493 216 A N 1.359 124.190 122.820 0.019 0.000 2.411 216 A HA 0.152 4.473 4.320 0.001 0.000 0.251 216 A C -0.552 176.968 177.584 -0.106 0.000 1.317 216 A CA -0.613 51.390 52.037 -0.057 0.000 0.904 216 A CB -0.821 18.133 19.000 -0.077 0.000 0.993 216 A HN 0.443 nan 8.150 nan 0.000 0.504 217 N N 0.402 119.063 118.700 -0.065 0.000 2.217 217 N HA -0.076 4.665 4.740 0.001 0.000 0.268 217 N C 1.093 176.392 175.510 -0.352 0.000 1.290 217 N CA 0.000 52.950 53.050 -0.166 0.000 0.831 217 N CB 0.358 38.885 38.487 0.068 0.000 1.057 217 N HN 0.448 nan 8.380 nan 0.000 0.481 218 R N 2.571 122.633 120.500 -0.730 0.000 2.275 218 R HA 0.027 4.368 4.340 0.001 0.000 0.199 218 R C 0.220 176.290 176.300 -0.384 0.000 0.989 218 R CA 0.485 56.220 56.100 -0.608 0.000 1.016 218 R CB 0.288 30.125 30.300 -0.772 0.000 0.918 218 R HN 0.725 nan 8.270 nan 0.000 0.473 219 W N 0.813 122.198 121.300 0.141 0.000 3.269 219 W HA 0.178 4.838 4.660 0.001 0.000 0.413 219 W C -0.426 176.223 176.519 0.217 0.000 1.057 219 W CA -0.649 56.801 57.345 0.175 0.000 1.953 219 W CB -0.667 28.887 29.460 0.157 0.000 1.053 219 W HN 0.189 nan 8.180 nan 0.000 0.753 220 H N 0.494 119.654 119.070 0.149 0.000 2.404 220 H HA -0.181 4.375 4.556 0.001 0.000 0.323 220 H C -0.179 175.235 175.328 0.145 0.000 1.029 220 H CA 0.833 56.952 56.048 0.117 0.000 1.111 220 H CB -1.770 28.045 29.762 0.088 0.000 1.524 220 H HN 0.092 nan 8.280 nan 0.000 0.394 221 L N 0.070 121.435 121.223 0.235 0.000 2.316 221 L HA 0.235 4.575 4.340 0.001 0.000 0.280 221 L C 0.350 177.321 176.870 0.169 0.000 1.006 221 L CA -0.737 54.219 54.840 0.194 0.000 0.836 221 L CB 1.516 43.685 42.059 0.183 0.000 1.221 221 L HN 0.355 nan 8.230 nan 0.000 0.418 222 C N 6.103 125.496 119.300 0.154 0.000 2.662 222 C HA 0.188 4.648 4.460 0.001 0.000 0.420 222 C C -0.521 174.600 174.990 0.219 0.000 1.314 222 C CA -0.980 58.122 59.018 0.140 0.000 1.963 222 C CB 0.364 28.161 27.740 0.095 0.000 2.686 222 C HN 0.672 nan 8.230 nan 0.000 0.609 223 P HA 0.086 nan 4.420 nan 0.000 0.245 223 P C 0.087 177.323 177.300 -0.108 0.000 1.212 223 P CA 0.702 63.914 63.100 0.187 0.000 0.774 223 P CB -0.003 31.779 31.700 0.135 0.000 0.999 224 T N 0.468 114.948 114.554 -0.123 0.000 2.888 224 T HA 0.348 4.699 4.350 0.001 0.000 0.284 224 T C 0.826 175.333 174.700 -0.322 0.000 1.017 224 T CA -0.462 61.500 62.100 -0.230 0.000 1.022 224 T CB 2.243 71.070 68.868 -0.069 0.000 1.013 224 T HN -0.124 nan 8.240 nan 0.000 0.465 225 L N 0.955 121.914 121.223 -0.439 0.000 2.519 225 L HA 0.437 4.778 4.340 0.001 0.000 0.194 225 L C -0.669 175.883 176.870 -0.530 0.000 1.072 225 L CA 0.292 54.789 54.840 -0.571 0.000 0.845 225 L CB 0.485 42.025 42.059 -0.865 0.000 1.138 225 L HN 0.583 nan 8.230 nan 0.000 0.487 226 Y N 0.326 120.543 120.300 -0.139 0.000 2.598 226 Y HA 0.481 5.032 4.550 0.001 0.000 0.340 226 Y C -0.350 175.622 175.900 0.120 0.000 1.038 226 Y CA -1.141 56.935 58.100 -0.040 0.000 1.100 226 Y CB 1.325 39.696 38.460 -0.148 0.000 1.281 226 Y HN 0.104 nan 8.280 nan 0.000 0.488 227 E N -0.436 120.026 120.200 0.437 0.000 2.416 227 E HA 0.768 5.119 4.350 0.001 0.000 0.273 227 E C -1.557 175.277 176.600 0.390 0.000 0.935 227 E CA -1.194 55.455 56.400 0.416 0.000 0.784 227 E CB 2.451 32.289 29.700 0.230 0.000 1.301 227 E HN 0.355 nan 8.360 nan 0.000 0.454 228 S N 0.422 116.269 115.700 0.245 0.000 2.603 228 S HA 0.469 4.940 4.470 0.001 0.000 0.274 228 S C -1.482 173.139 174.600 0.034 0.000 1.168 228 S CA -0.744 57.500 58.200 0.074 0.000 0.963 228 S CB 0.929 64.038 63.200 -0.152 0.000 1.078 228 S HN 0.534 nan 8.310 nan 0.000 0.477 229 R N 2.292 122.816 120.500 0.040 0.000 2.670 229 R HA 0.484 4.825 4.340 0.001 0.000 0.289 229 R C -0.685 175.661 176.300 0.077 0.000 0.965 229 R CA -0.754 55.383 56.100 0.062 0.000 0.899 229 R CB 1.281 31.618 30.300 0.062 0.000 1.173 229 R HN 0.591 nan 8.270 nan 0.000 0.456 230 F N 1.784 121.709 119.950 -0.042 0.000 2.586 230 F HA -0.018 4.509 4.527 0.001 0.000 0.335 230 F C 0.148 175.932 175.800 -0.026 0.000 1.210 230 F CA 1.086 59.062 58.000 -0.040 0.000 1.359 230 F CB 0.540 39.519 39.000 -0.036 0.000 1.142 230 F HN 0.340 nan 8.300 nan 0.000 0.606 239 S N -0.731 114.872 115.700 -0.161 0.000 2.616 239 S HA 0.481 4.951 4.470 0.001 0.000 0.276 239 S C -0.993 173.573 174.600 -0.058 0.000 1.159 239 S CA -0.559 57.585 58.200 -0.094 0.000 1.000 239 S CB 0.789 63.940 63.200 -0.081 0.000 1.117 239 S HN 0.642 nan 8.310 nan 0.000 0.464 240 R N 3.353 123.835 120.500 -0.030 0.000 2.287 240 R HA 0.402 4.742 4.340 0.001 0.000 0.327 240 R C -0.784 175.541 176.300 0.042 0.000 1.109 240 R CA -0.464 55.638 56.100 0.002 0.000 1.013 240 R CB 1.054 31.360 30.300 0.009 0.000 1.126 240 R HN 0.368 nan 8.270 nan 0.000 0.503 241 V N 5.317 125.262 119.914 0.051 0.000 2.406 241 V HA 0.210 4.331 4.120 0.001 0.000 0.272 241 V C -0.034 176.139 176.094 0.131 0.000 1.043 241 V CA -0.582 61.786 62.300 0.114 0.000 0.915 241 V CB 1.132 33.011 31.823 0.093 0.000 0.988 241 V HN 0.464 nan 8.190 nan 0.000 0.466 242 L N 3.882 125.221 121.223 0.194 0.000 2.313 242 L HA 0.686 5.027 4.340 0.001 0.000 0.268 242 L C -0.244 176.802 176.870 0.292 0.000 1.010 242 L CA -0.027 54.925 54.840 0.188 0.000 0.814 242 L CB 1.995 44.144 42.059 0.149 0.000 1.304 242 L HN 0.610 nan 8.230 nan 0.000 0.441 243 D N 1.685 122.226 120.400 0.235 0.000 2.458 243 D HA 0.198 4.839 4.640 0.001 0.000 0.258 243 D C 0.647 177.004 176.300 0.094 0.000 1.134 243 D CA -0.240 53.907 54.000 0.247 0.000 0.915 243 D CB 0.701 41.638 40.800 0.228 0.000 1.028 243 D HN 0.596 nan 8.370 nan 0.000 0.508 244 R N 2.162 122.685 120.500 0.038 0.000 2.377 244 R HA -0.073 4.267 4.340 0.001 0.000 0.207 244 R C 1.353 177.653 176.300 -0.001 0.000 1.075 244 R CA 1.010 57.120 56.100 0.017 0.000 1.035 244 R CB 0.275 30.574 30.300 -0.001 0.000 0.857 244 R HN 0.384 nan 8.270 nan 0.000 0.475 245 A N 0.484 123.289 122.820 -0.024 0.000 1.878 245 A HA 0.003 4.324 4.320 0.001 0.000 0.213 245 A C 1.256 178.859 177.584 0.031 0.000 1.192 245 A CA 0.846 52.881 52.037 -0.003 0.000 0.619 245 A CB 0.138 19.121 19.000 -0.027 0.000 0.837 245 A HN 0.348 nan 8.150 nan 0.000 0.446 246 N N -0.013 118.712 118.700 0.042 0.000 2.238 246 N HA 0.025 4.765 4.740 0.001 0.000 0.235 246 N C -0.540 175.001 175.510 0.052 0.000 1.209 246 N CA -0.108 52.971 53.050 0.048 0.000 0.879 246 N CB 0.300 38.819 38.487 0.052 0.000 1.136 246 N HN 0.419 nan 8.380 nan 0.000 0.517 247 N N 1.402 120.135 118.700 0.056 0.000 2.607 247 N HA -0.179 4.562 4.740 0.001 0.000 0.285 247 N C -1.375 174.173 175.510 0.062 0.000 1.151 247 N CA 0.495 53.581 53.050 0.060 0.000 0.749 247 N CB -0.654 37.864 38.487 0.051 0.000 0.923 247 N HN -0.060 nan 8.380 nan 0.000 0.552 248 V N 1.621 121.582 119.914 0.077 0.000 2.841 248 V HA 0.333 4.453 4.120 0.001 0.000 0.310 248 V C 0.216 176.360 176.094 0.083 0.000 1.090 248 V CA -0.969 61.375 62.300 0.073 0.000 0.930 248 V CB 2.013 33.880 31.823 0.073 0.000 1.014 248 V HN 0.386 nan 8.190 nan 0.000 0.425 249 E N 3.309 123.547 120.200 0.063 0.000 2.194 249 E HA 0.506 4.857 4.350 0.001 0.000 0.284 249 E C -0.750 175.879 176.600 0.048 0.000 1.035 249 E CA -0.407 56.028 56.400 0.059 0.000 0.836 249 E CB 0.918 30.642 29.700 0.042 0.000 1.070 249 E HN 0.551 nan 8.360 nan 0.000 0.401 250 L N 0.000 121.252 121.223 0.048 0.000 2.949 250 L HA 0.000 4.341 4.340 0.001 0.000 0.249 250 L CA 0.000 54.853 54.840 0.022 0.000 0.813 250 L CB 0.000 42.054 42.059 -0.007 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502