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 1ind_1_L DATA FIRST_RESID 2 DATA SEQUENCE AVVTQESALT TSPGETVTLT cRSSTGAVTT SNYANWVQEK PDHLFTGLIG DATA SEQUENCE GTNNRAPGVP ARFSGSLIGD KAALTITGAQ TEDEARYFcA LWYSNLWVFG DATA SEQUENCE GGTKLTVLGQ PKSSPSVTLF PPSSEELETN KATLVcTIID FYPGVVTVDW DATA SEQUENCE KVDGTPVTQG METTQPSKQS NNKYMASSYL TLTAREWERH SSYScQVTHE DATA SEQUENCE GHTVEKSLSR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.493 177.584 -0.151 0.000 1.274 2 A CA 0.000 51.838 52.037 -0.332 0.000 0.836 2 A CB 0.000 18.482 19.000 -0.863 0.000 0.831 3 V N 1.267 121.135 119.914 -0.077 0.000 2.581 3 V HA 0.761 4.882 4.120 0.001 0.000 0.303 3 V C -0.213 175.915 176.094 0.057 0.000 1.041 3 V CA -0.789 61.517 62.300 0.010 0.000 0.907 3 V CB 1.796 33.630 31.823 0.019 0.000 0.994 3 V HN 0.849 nan 8.190 nan 0.000 0.442 4 V N 2.451 122.426 119.914 0.102 0.000 2.407 4 V HA 0.492 4.612 4.120 0.001 0.000 0.291 4 V C 0.019 176.178 176.094 0.108 0.000 1.018 4 V CA -0.211 62.163 62.300 0.124 0.000 0.842 4 V CB 1.813 33.728 31.823 0.153 0.000 0.996 4 V HN 0.973 nan 8.190 nan 0.000 0.426 5 T N 5.368 119.978 114.554 0.094 0.000 2.823 5 T HA 0.659 5.009 4.350 0.001 0.000 0.279 5 T C -0.595 174.163 174.700 0.097 0.000 0.998 5 T CA -0.354 61.799 62.100 0.087 0.000 0.994 5 T CB 1.096 70.005 68.868 0.068 0.000 0.960 5 T HN 0.807 nan 8.240 nan 0.000 0.448 6 Q N 2.223 122.081 119.800 0.097 0.000 2.528 6 Q HA 0.554 4.894 4.340 0.001 0.000 0.289 6 Q C -1.119 174.933 176.000 0.086 0.000 1.091 6 Q CA -1.263 54.609 55.803 0.116 0.000 0.797 6 Q CB 1.415 30.240 28.738 0.144 0.000 1.466 6 Q HN 0.465 nan 8.270 nan 0.000 0.436 7 E N 0.411 120.663 120.200 0.088 0.000 2.360 7 E HA 0.075 4.425 4.350 0.001 0.000 0.269 7 E C 0.160 176.780 176.600 0.033 0.000 1.022 7 E CA 0.185 56.616 56.400 0.051 0.000 0.887 7 E CB 0.803 30.527 29.700 0.040 0.000 0.990 7 E HN 0.518 nan 8.360 nan 0.000 0.426 8 S N 1.358 117.066 115.700 0.013 0.000 2.359 8 S HA -0.076 4.395 4.470 0.001 0.000 0.223 8 S C 0.555 175.146 174.600 -0.016 0.000 1.039 8 S CA 1.393 59.591 58.200 -0.004 0.000 1.042 8 S CB 0.015 63.207 63.200 -0.014 0.000 0.915 8 S HN 0.675 nan 8.310 nan 0.000 0.439 9 A N -0.498 122.310 122.820 -0.020 0.000 2.612 9 A HA 0.758 5.078 4.320 0.001 0.000 0.293 9 A C -1.771 175.797 177.584 -0.027 0.000 1.075 9 A CA -0.739 51.280 52.037 -0.029 0.000 0.680 9 A CB 0.971 19.934 19.000 -0.062 0.000 1.279 9 A HN 0.221 nan 8.150 nan 0.000 0.411 10 L N 0.095 121.304 121.223 -0.024 0.000 2.465 10 L HA 0.818 5.158 4.340 0.001 0.000 0.257 10 L C -0.453 176.400 176.870 -0.028 0.000 0.988 10 L CA -0.607 54.217 54.840 -0.026 0.000 0.827 10 L CB 2.649 44.696 42.059 -0.019 0.000 1.397 10 L HN 0.785 nan 8.230 nan 0.000 0.410 11 T N 0.490 115.024 114.554 -0.032 0.000 2.921 11 T HA 0.750 5.100 4.350 0.001 0.000 0.297 11 T C -0.781 173.911 174.700 -0.014 0.000 1.013 11 T CA -0.217 61.867 62.100 -0.026 0.000 0.990 11 T CB 1.284 70.121 68.868 -0.052 0.000 1.023 11 T HN 0.790 nan 8.240 nan 0.000 0.447 12 T N 1.513 116.068 114.554 0.002 0.000 2.864 12 T HA 0.784 5.134 4.350 0.001 0.000 0.289 12 T C -0.504 174.212 174.700 0.026 0.000 1.082 12 T CA -0.891 61.210 62.100 0.002 0.000 1.009 12 T CB 1.665 70.524 68.868 -0.015 0.000 1.234 12 T HN 0.488 nan 8.240 nan 0.000 0.526 13 S N 1.934 117.646 115.700 0.019 0.000 2.578 13 S HA 0.669 5.140 4.470 0.001 0.000 0.301 13 S C -2.700 171.910 174.600 0.017 0.000 1.091 13 S CA -1.292 56.926 58.200 0.031 0.000 1.032 13 S CB 1.069 64.283 63.200 0.025 0.000 1.064 13 S HN 0.608 nan 8.310 nan 0.000 0.508 14 P HA 0.251 nan 4.420 nan 0.000 0.267 14 P C 0.829 178.125 177.300 -0.006 0.000 1.209 14 P CA 0.740 63.845 63.100 0.009 0.000 0.763 14 P CB 0.180 31.890 31.700 0.016 0.000 0.816 15 G N 1.860 110.647 108.800 -0.022 0.000 2.238 15 G HA2 -0.171 3.790 3.960 0.001 0.000 0.217 15 G HA3 -0.171 3.790 3.960 0.001 0.000 0.217 15 G C 0.118 174.994 174.900 -0.040 0.000 0.996 15 G CA -0.399 44.682 45.100 -0.031 0.000 0.632 15 G HN 0.527 nan 8.290 nan 0.000 0.503 16 E N 0.805 120.982 120.200 -0.038 0.000 2.345 16 E HA 0.492 4.843 4.350 0.001 0.000 0.259 16 E C -0.316 176.245 176.600 -0.066 0.000 1.117 16 E CA 0.045 56.419 56.400 -0.044 0.000 0.913 16 E CB 0.825 30.506 29.700 -0.032 0.000 1.057 16 E HN 0.139 nan 8.360 nan 0.000 0.432 17 T N 1.049 115.563 114.554 -0.068 0.000 2.837 17 T HA 0.381 4.731 4.350 0.001 0.000 0.285 17 T C -0.644 174.006 174.700 -0.083 0.000 0.984 17 T CA -0.471 61.577 62.100 -0.086 0.000 1.049 17 T CB 1.228 70.050 68.868 -0.077 0.000 0.947 17 T HN 0.161 nan 8.240 nan 0.000 0.472 18 V N 2.916 122.764 119.914 -0.110 0.000 3.007 18 V HA 0.759 4.880 4.120 0.001 0.000 0.311 18 V C -0.989 175.026 176.094 -0.132 0.000 1.120 18 V CA -0.413 61.824 62.300 -0.105 0.000 0.980 18 V CB 2.760 34.522 31.823 -0.101 0.000 1.033 18 V HN 0.957 nan 8.190 nan 0.000 0.429 19 T N 6.433 120.920 114.554 -0.111 0.000 2.848 19 T HA 0.689 5.039 4.350 0.001 0.000 0.285 19 T C -1.083 173.548 174.700 -0.115 0.000 0.995 19 T CA -0.262 61.763 62.100 -0.126 0.000 0.970 19 T CB 1.288 70.107 68.868 -0.083 0.000 0.976 19 T HN 0.424 nan 8.240 nan 0.000 0.441 20 L N 3.321 124.438 121.223 -0.175 0.000 2.334 20 L HA 0.736 5.076 4.340 0.001 0.000 0.276 20 L C 0.794 177.670 176.870 0.010 0.000 1.014 20 L CA -0.346 54.436 54.840 -0.096 0.000 0.815 20 L CB 1.921 43.871 42.059 -0.182 0.000 1.268 20 L HN 0.856 nan 8.230 nan 0.000 0.428 21 T N -1.401 113.263 114.554 0.183 0.000 2.930 21 T HA 0.626 4.977 4.350 0.001 0.000 0.290 21 T C -0.894 174.034 174.700 0.381 0.000 1.052 21 T CA -0.761 61.507 62.100 0.280 0.000 1.017 21 T CB 1.704 70.659 68.868 0.146 0.000 1.137 21 T HN 0.606 nan 8.240 nan 0.000 0.511 22 c N 2.187 120.980 118.600 0.323 0.000 2.478 22 c HA 0.704 5.274 4.570 0.001 0.000 0.334 22 c C -0.117 174.054 174.090 0.134 0.000 1.106 22 c CA -0.614 55.825 56.329 0.184 0.000 1.363 22 c CB -0.330 42.225 42.510 0.076 0.000 1.941 22 c HN 1.051 nan 8.230 nan 0.000 0.436 23 R N 3.230 123.797 120.500 0.111 0.000 2.474 23 R HA 0.614 4.955 4.340 0.001 0.000 0.295 23 R C -0.318 176.044 176.300 0.103 0.000 0.980 23 R CA -0.059 56.100 56.100 0.098 0.000 0.934 23 R CB 1.637 31.985 30.300 0.080 0.000 1.101 23 R HN 0.708 nan 8.270 nan 0.000 0.469 24 S N 1.009 116.777 115.700 0.113 0.000 2.462 24 S HA 0.081 4.552 4.470 0.001 0.000 0.294 24 S C 1.043 175.687 174.600 0.073 0.000 1.144 24 S CA -0.475 57.812 58.200 0.145 0.000 1.088 24 S CB 1.699 65.036 63.200 0.228 0.000 1.009 24 S HN 0.722 nan 8.310 nan 0.000 0.484 25 S N 3.067 118.785 115.700 0.030 0.000 2.355 25 S HA -0.127 4.343 4.470 0.001 0.000 0.222 25 S C 2.072 176.658 174.600 -0.023 0.000 1.031 25 S CA 2.290 60.486 58.200 -0.007 0.000 0.993 25 S CB -0.994 62.186 63.200 -0.034 0.000 0.859 25 S HN 0.980 nan 8.310 nan 0.000 0.453 26 T N -1.822 112.697 114.554 -0.059 0.000 2.881 26 T HA 0.408 4.759 4.350 0.001 0.000 0.270 26 T C 1.102 175.795 174.700 -0.012 0.000 1.068 26 T CA 1.062 63.122 62.100 -0.067 0.000 1.131 26 T CB -0.478 68.286 68.868 -0.173 0.000 0.871 26 T HN 0.772 nan 8.240 nan 0.000 0.479 27 G N 0.178 108.995 108.800 0.028 0.000 2.336 27 G HA2 0.497 4.457 3.960 0.001 0.000 0.286 27 G HA3 0.497 4.457 3.960 0.001 0.000 0.286 27 G C -1.238 173.698 174.900 0.060 0.000 1.269 27 G CA -0.568 44.555 45.100 0.038 0.000 0.873 27 G HN 0.586 nan 8.290 nan 0.000 0.494 28 A N -0.640 122.210 122.820 0.050 0.000 2.498 28 A HA 0.551 4.871 4.320 0.001 0.000 0.239 28 A C 0.634 178.255 177.584 0.062 0.000 1.068 28 A CA 0.075 52.142 52.037 0.050 0.000 0.766 28 A CB 0.284 19.305 19.000 0.035 0.000 1.003 28 A HN 1.520 nan 8.150 nan 0.000 0.497 29 V N 2.790 122.741 119.914 0.062 0.000 2.686 29 V HA 0.487 4.608 4.120 0.001 0.000 0.295 29 V C 1.024 177.135 176.094 0.028 0.000 1.055 29 V CA 0.596 62.928 62.300 0.053 0.000 1.050 29 V CB 0.956 32.815 31.823 0.060 0.000 0.984 29 V HN 1.208 nan 8.190 nan 0.000 0.482 30 T N -0.195 114.360 114.554 0.002 0.000 2.831 30 T HA 0.231 4.581 4.350 0.001 0.000 0.287 30 T C 0.939 175.606 174.700 -0.055 0.000 1.070 30 T CA 0.214 62.303 62.100 -0.018 0.000 1.010 30 T CB 1.508 70.365 68.868 -0.019 0.000 1.264 30 T HN 0.457 nan 8.240 nan 0.000 0.532 31 T N 0.618 115.123 114.554 -0.082 0.000 2.881 31 T HA -0.076 4.275 4.350 0.001 0.000 0.270 31 T C 1.680 176.195 174.700 -0.310 0.000 1.068 31 T CA 2.042 64.052 62.100 -0.150 0.000 1.131 31 T CB -0.981 67.816 68.868 -0.119 0.000 0.871 31 T HN 0.803 nan 8.240 nan 0.000 0.479 32 S N 0.251 115.804 115.700 -0.244 0.000 2.631 32 S HA 0.183 4.653 4.470 0.001 0.000 0.217 32 S C 1.321 175.857 174.600 -0.106 0.000 0.958 32 S CA -0.316 57.708 58.200 -0.295 0.000 0.920 32 S CB -0.107 63.016 63.200 -0.128 0.000 0.776 32 S HN 0.452 nan 8.310 nan 0.000 0.517 33 N N 0.840 119.475 118.700 -0.108 0.000 2.280 33 N HA 0.102 4.842 4.740 0.001 0.000 0.192 33 N C -0.777 174.773 175.510 0.066 0.000 1.109 33 N CA -0.027 52.970 53.050 -0.088 0.000 0.855 33 N CB -0.277 38.068 38.487 -0.236 0.000 0.974 33 N HN 0.392 nan 8.380 nan 0.000 0.482 34 Y N 0.670 120.939 120.300 -0.051 0.000 2.967 34 Y HA -0.289 4.261 4.550 0.001 0.000 0.208 34 Y C 0.834 176.762 175.900 0.047 0.000 1.214 34 Y CA -0.166 57.924 58.100 -0.017 0.000 0.915 34 Y CB -2.386 36.023 38.460 -0.086 0.000 1.218 34 Y HN 0.046 nan 8.280 nan 0.000 0.472 35 A N 1.444 124.339 122.820 0.125 0.000 2.583 35 A HA 0.045 4.366 4.320 0.001 0.000 0.249 35 A C 0.672 178.320 177.584 0.106 0.000 1.035 35 A CA 0.540 52.622 52.037 0.075 0.000 0.777 35 A CB 0.058 19.120 19.000 0.104 0.000 0.942 35 A HN 0.623 nan 8.150 nan 0.000 0.516 36 N N 1.943 120.628 118.700 -0.026 0.000 2.269 36 N HA 0.484 5.225 4.740 0.001 0.000 0.304 36 N C -1.892 173.450 175.510 -0.281 0.000 1.072 36 N CA -0.353 52.677 53.050 -0.033 0.000 0.802 36 N CB 1.244 39.700 38.487 -0.051 0.000 1.348 36 N HN 0.622 nan 8.380 nan 0.000 0.484 37 W N 2.989 124.350 121.300 0.101 0.000 2.538 37 W HA 0.450 5.111 4.660 0.000 0.000 0.322 37 W C -0.036 176.577 176.519 0.157 0.000 1.028 37 W CA -0.707 56.727 57.345 0.149 0.000 1.228 37 W CB 1.312 30.858 29.460 0.143 0.000 1.356 37 W HN 0.122 nan 8.180 nan 0.000 0.452 38 V N 1.613 121.788 119.914 0.434 0.000 2.864 38 V HA 0.608 4.729 4.120 0.001 0.000 0.314 38 V C -0.771 175.561 176.094 0.395 0.000 1.073 38 V CA -1.002 61.510 62.300 0.354 0.000 0.956 38 V CB 1.898 33.896 31.823 0.293 0.000 1.023 38 V HN 0.583 nan 8.190 nan 0.000 0.435 39 Q N 2.178 122.100 119.800 0.204 0.000 2.274 39 Q HA 0.498 4.838 4.340 0.001 0.000 0.260 39 Q C -0.933 175.019 176.000 -0.080 0.000 0.974 39 Q CA -0.520 55.246 55.803 -0.061 0.000 0.876 39 Q CB 1.775 30.392 28.738 -0.202 0.000 1.297 39 Q HN 0.976 nan 8.270 nan 0.000 0.446 40 E N 4.104 124.154 120.200 -0.249 0.000 2.216 40 E HA 0.294 4.644 4.350 0.001 0.000 0.260 40 E C -1.209 175.182 176.600 -0.348 0.000 0.880 40 E CA -0.563 55.534 56.400 -0.504 0.000 0.765 40 E CB 1.146 30.414 29.700 -0.720 0.000 1.174 40 E HN 0.433 nan 8.360 nan 0.000 0.417 41 K N 3.796 124.017 120.400 -0.299 0.000 2.139 41 K HA 0.451 4.771 4.320 0.001 0.000 0.243 41 K C -2.477 174.025 176.600 -0.163 0.000 0.983 41 K CA -2.092 54.089 56.287 -0.177 0.000 0.890 41 K CB 1.170 33.600 32.500 -0.118 0.000 1.090 41 K HN 0.410 nan 8.250 nan 0.000 0.445 42 P HA -0.052 nan 4.420 nan 0.000 0.266 42 P C -0.926 176.291 177.300 -0.138 0.000 1.193 42 P CA 0.668 63.703 63.100 -0.108 0.000 0.770 42 P CB 0.237 31.894 31.700 -0.071 0.000 0.836 43 D N 0.552 120.825 120.400 -0.211 0.000 2.873 43 D HA -0.155 4.486 4.640 0.001 0.000 0.228 43 D C -0.624 175.544 176.300 -0.221 0.000 1.122 43 D CA 0.903 54.744 54.000 -0.266 0.000 0.758 43 D CB -2.503 38.226 40.800 -0.118 0.000 1.094 43 D HN 0.723 nan 8.370 nan 0.000 0.434 44 H N -2.807 116.226 119.070 -0.062 0.000 2.387 44 H HA -0.124 4.432 4.556 0.001 0.000 0.315 44 H C -0.341 174.953 175.328 -0.056 0.000 0.955 44 H CA 0.360 56.350 56.048 -0.097 0.000 1.046 44 H CB -1.309 28.517 29.762 0.105 0.000 1.615 44 H HN 0.187 nan 8.280 nan 0.000 0.346 45 L N 2.711 123.860 121.223 -0.125 0.000 2.318 45 L HA 0.486 4.826 4.340 0.001 0.000 0.277 45 L C -0.605 176.177 176.870 -0.147 0.000 1.008 45 L CA -0.190 54.626 54.840 -0.040 0.000 0.846 45 L CB 0.365 42.401 42.059 -0.037 0.000 1.220 45 L HN 0.366 nan 8.230 nan 0.000 0.423 46 F N 1.711 121.659 119.950 -0.004 0.000 2.458 46 F HA 0.759 5.286 4.527 0.001 0.000 0.330 46 F C 0.677 176.464 175.800 -0.021 0.000 1.082 46 F CA -0.605 57.384 58.000 -0.019 0.000 0.995 46 F CB 2.175 41.143 39.000 -0.054 0.000 1.170 46 F HN 0.265 nan 8.300 nan 0.000 0.478 47 T N 0.869 115.528 114.554 0.175 0.000 3.105 47 T HA 0.564 4.915 4.350 0.001 0.000 0.321 47 T C -0.509 174.245 174.700 0.089 0.000 1.135 47 T CA -0.675 61.478 62.100 0.087 0.000 1.053 47 T CB 0.919 69.806 68.868 0.031 0.000 1.133 47 T HN 0.924 nan 8.240 nan 0.000 0.463 48 G N 3.386 112.226 108.800 0.066 0.000 2.380 48 G HA2 0.515 4.476 3.960 0.001 0.000 0.262 48 G HA3 0.515 4.476 3.960 0.001 0.000 0.262 48 G C 0.631 175.562 174.900 0.052 0.000 1.243 48 G CA -0.448 44.695 45.100 0.072 0.000 0.865 48 G HN 0.754 nan 8.290 nan 0.000 0.513 49 L N 1.772 123.048 121.223 0.088 0.000 2.347 49 L HA 0.419 4.759 4.340 0.001 0.000 0.196 49 L C 0.303 177.228 176.870 0.092 0.000 1.072 49 L CA 0.398 55.251 54.840 0.021 0.000 0.817 49 L CB 0.051 42.076 42.059 -0.056 0.000 1.029 49 L HN 0.342 nan 8.230 nan 0.000 0.478 50 I N -1.095 119.594 120.570 0.199 0.000 2.730 50 I HA 0.624 4.794 4.170 0.001 0.000 0.298 50 I C -0.166 176.082 176.117 0.218 0.000 1.089 50 I CA -0.303 61.129 61.300 0.220 0.000 1.041 50 I CB 2.179 40.346 38.000 0.278 0.000 1.235 50 I HN -0.080 nan 8.210 nan 0.000 0.423 51 G N 1.588 110.493 108.800 0.174 0.000 2.619 51 G HA2 0.526 4.486 3.960 0.001 0.000 0.296 51 G HA3 0.526 4.486 3.960 0.001 0.000 0.296 51 G C 0.154 175.157 174.900 0.172 0.000 1.334 51 G CA -0.354 44.839 45.100 0.154 0.000 0.934 51 G HN 1.118 nan 8.290 nan 0.000 0.476 52 G N 0.229 109.159 108.800 0.216 0.000 2.341 52 G HA2 -0.006 3.955 3.960 0.001 0.000 0.292 52 G HA3 -0.006 3.955 3.960 0.001 0.000 0.292 52 G C 0.939 175.920 174.900 0.134 0.000 1.021 52 G CA 1.132 46.362 45.100 0.218 0.000 0.905 52 G HN 2.106 nan 8.290 nan 0.000 0.508 53 T N -2.134 112.516 114.554 0.159 0.000 4.386 53 T HA -0.315 4.035 4.350 0.001 0.000 0.320 53 T C 1.138 175.919 174.700 0.135 0.000 0.916 53 T CA 2.192 64.383 62.100 0.152 0.000 2.028 53 T CB -1.903 67.009 68.868 0.074 0.000 1.935 53 T HN 1.518 nan 8.240 nan 0.000 0.894 54 N N -1.730 117.048 118.700 0.130 0.000 2.259 54 N HA -0.056 4.684 4.740 0.001 0.000 0.321 54 N C -0.626 174.939 175.510 0.092 0.000 0.912 54 N CA -0.457 52.650 53.050 0.095 0.000 0.627 54 N CB 0.095 38.619 38.487 0.062 0.000 2.191 54 N HN 0.340 nan 8.380 nan 0.000 0.910 55 N N 1.994 120.753 118.700 0.098 0.000 2.420 55 N HA 0.180 4.920 4.740 0.001 0.000 0.262 55 N C -0.669 174.898 175.510 0.096 0.000 1.144 55 N CA -0.158 52.944 53.050 0.087 0.000 0.952 55 N CB 1.068 39.603 38.487 0.080 0.000 1.081 55 N HN 0.135 nan 8.380 nan 0.000 0.480 56 R N 1.985 122.535 120.500 0.083 0.000 2.298 56 R HA 0.339 4.679 4.340 0.001 0.000 0.310 56 R C -0.105 176.235 176.300 0.065 0.000 1.068 56 R CA -0.366 55.783 56.100 0.082 0.000 0.957 56 R CB 0.460 30.811 30.300 0.084 0.000 1.003 56 R HN 0.647 nan 8.270 nan 0.000 0.454 57 A N 6.231 129.086 122.820 0.058 0.000 2.466 57 A HA 0.257 4.577 4.320 0.001 0.000 0.238 57 A C -2.018 175.590 177.584 0.040 0.000 1.074 57 A CA -1.114 50.949 52.037 0.043 0.000 0.774 57 A CB -0.250 18.771 19.000 0.035 0.000 1.015 57 A HN 0.573 nan 8.150 nan 0.000 0.498 58 P HA 0.300 nan 4.420 nan 0.000 0.271 58 P C 0.873 178.194 177.300 0.034 0.000 1.216 58 P CA 1.285 64.405 63.100 0.033 0.000 0.771 58 P CB 0.882 32.598 31.700 0.026 0.000 0.864 59 G N 1.342 110.166 108.800 0.041 0.000 2.258 59 G HA2 -0.220 3.740 3.960 0.001 0.000 0.233 59 G HA3 -0.220 3.740 3.960 0.001 0.000 0.233 59 G C 0.002 174.938 174.900 0.060 0.000 1.006 59 G CA -0.068 45.059 45.100 0.044 0.000 0.620 59 G HN 0.562 nan 8.290 nan 0.000 0.511 60 V N 3.840 123.792 119.914 0.063 0.000 2.521 60 V HA 0.411 4.532 4.120 0.001 0.000 0.286 60 V C -1.133 175.065 176.094 0.173 0.000 1.034 60 V CA -0.856 61.495 62.300 0.086 0.000 1.045 60 V CB 1.069 32.907 31.823 0.024 0.000 0.974 60 V HN 0.270 nan 8.190 nan 0.000 0.480 61 P HA 0.171 nan 4.420 nan 0.000 0.271 61 P C 0.658 178.091 177.300 0.222 0.000 1.218 61 P CA -0.185 63.051 63.100 0.227 0.000 0.780 61 P CB 0.757 32.587 31.700 0.217 0.000 0.901 62 A N 3.243 126.126 122.820 0.104 0.000 2.054 62 A HA -0.282 4.038 4.320 0.001 0.000 0.223 62 A C 2.219 179.806 177.584 0.005 0.000 1.169 62 A CA 1.733 53.804 52.037 0.057 0.000 0.655 62 A CB -0.997 18.015 19.000 0.020 0.000 0.812 62 A HN 0.629 nan 8.150 nan 0.000 0.462 63 R N -0.953 119.497 120.500 -0.083 0.000 2.117 63 R HA -0.144 4.196 4.340 0.001 0.000 0.243 63 R C -0.440 175.651 176.300 -0.348 0.000 1.143 63 R CA 1.077 57.006 56.100 -0.286 0.000 0.968 63 R CB -0.303 29.725 30.300 -0.453 0.000 0.863 63 R HN 0.427 nan 8.270 nan 0.000 0.444 64 F N 0.317 120.244 119.950 -0.038 0.000 2.410 64 F HA 0.313 4.840 4.527 0.000 0.000 0.348 64 F C 0.273 176.033 175.800 -0.067 0.000 1.106 64 F CA -0.321 57.636 58.000 -0.071 0.000 1.163 64 F CB 1.701 40.675 39.000 -0.043 0.000 1.129 64 F HN -0.206 nan 8.300 nan 0.000 0.516 65 S N 0.742 116.474 115.700 0.053 0.000 2.549 65 S HA 0.801 5.271 4.470 0.001 0.000 0.280 65 S C -0.236 174.328 174.600 -0.060 0.000 1.109 65 S CA -0.845 57.358 58.200 0.005 0.000 0.905 65 S CB 1.959 65.145 63.200 -0.024 0.000 1.081 65 S HN 0.920 nan 8.310 nan 0.000 0.477 66 G N 0.987 109.781 108.800 -0.009 0.000 2.453 66 G HA2 0.772 4.732 3.960 0.001 0.000 0.323 66 G HA3 0.772 4.732 3.960 0.001 0.000 0.323 66 G C -0.699 174.230 174.900 0.048 0.000 1.198 66 G CA -0.443 44.661 45.100 0.006 0.000 0.959 66 G HN 1.061 nan 8.290 nan 0.000 0.482 67 S N -0.363 115.383 115.700 0.077 0.000 2.669 67 S HA 0.606 5.076 4.470 0.001 0.000 0.266 67 S C -1.692 172.964 174.600 0.093 0.000 1.149 67 S CA -0.913 57.327 58.200 0.066 0.000 0.842 67 S CB 0.813 64.029 63.200 0.026 0.000 1.160 67 S HN 0.660 nan 8.310 nan 0.000 0.487 68 L N 1.405 122.668 121.223 0.067 0.000 2.349 68 L HA 0.759 5.099 4.340 0.001 0.000 0.278 68 L C -1.192 175.707 176.870 0.048 0.000 0.996 68 L CA -0.660 54.221 54.840 0.069 0.000 0.825 68 L CB 1.529 43.620 42.059 0.053 0.000 1.243 68 L HN 0.790 nan 8.230 nan 0.000 0.412 69 I N 2.921 123.522 120.570 0.053 0.000 2.571 69 I HA 0.761 4.932 4.170 0.001 0.000 0.289 69 I C 0.324 176.465 176.117 0.039 0.000 1.115 69 I CA 0.332 61.654 61.300 0.036 0.000 1.045 69 I CB 1.655 39.669 38.000 0.024 0.000 1.238 69 I HN 0.736 nan 8.210 nan 0.000 0.424 70 G N 5.954 114.772 108.800 0.031 0.000 2.593 70 G HA2 -0.263 3.698 3.960 0.001 0.000 0.237 70 G HA3 -0.263 3.698 3.960 0.001 0.000 0.237 70 G C -0.034 174.888 174.900 0.037 0.000 1.312 70 G CA 0.273 45.392 45.100 0.031 0.000 0.896 70 G HN 1.081 nan 8.290 nan 0.000 0.574 71 D N 0.869 121.294 120.400 0.041 0.000 2.434 71 D HA 0.269 4.910 4.640 0.001 0.000 0.232 71 D C 0.548 176.884 176.300 0.059 0.000 1.166 71 D CA 0.406 54.432 54.000 0.044 0.000 0.830 71 D CB -0.092 40.730 40.800 0.037 0.000 0.960 71 D HN 0.593 nan 8.370 nan 0.000 0.497 72 K N -0.457 119.985 120.400 0.070 0.000 2.443 72 K HA 0.704 5.025 4.320 0.001 0.000 0.251 72 K C -0.973 175.700 176.600 0.121 0.000 0.972 72 K CA -1.044 55.301 56.287 0.097 0.000 0.833 72 K CB 2.384 34.947 32.500 0.105 0.000 1.317 72 K HN 0.035 nan 8.250 nan 0.000 0.441 73 A N 0.975 123.899 122.820 0.172 0.000 2.331 73 A HA 0.757 5.077 4.320 0.001 0.000 0.283 73 A C -0.884 176.925 177.584 0.375 0.000 1.142 73 A CA -0.268 51.925 52.037 0.260 0.000 0.812 73 A CB 0.666 19.829 19.000 0.272 0.000 1.074 73 A HN 0.659 nan 8.150 nan 0.000 0.497 74 A N 1.486 124.494 122.820 0.313 0.000 2.475 74 A HA 0.681 5.001 4.320 0.001 0.000 0.301 74 A C -1.377 176.101 177.584 -0.177 0.000 1.059 74 A CA -0.451 51.665 52.037 0.133 0.000 0.710 74 A CB 1.319 20.346 19.000 0.045 0.000 1.288 74 A HN 1.507 nan 8.150 nan 0.000 0.408 75 L N 1.632 122.477 121.223 -0.630 0.000 2.316 75 L HA 0.681 5.022 4.340 0.001 0.000 0.280 75 L C -0.488 176.107 176.870 -0.458 0.000 1.006 75 L CA 0.374 54.690 54.840 -0.874 0.000 0.836 75 L CB 1.657 42.689 42.059 -1.712 0.000 1.221 75 L HN 0.659 nan 8.230 nan 0.000 0.418 76 T N 6.164 120.547 114.554 -0.285 0.000 2.797 76 T HA 0.603 4.954 4.350 0.001 0.000 0.279 76 T C -0.135 174.440 174.700 -0.209 0.000 0.991 76 T CA -0.098 61.877 62.100 -0.209 0.000 0.979 76 T CB 1.060 69.845 68.868 -0.139 0.000 0.943 76 T HN 0.395 nan 8.240 nan 0.000 0.444 77 I N 2.723 123.149 120.570 -0.240 0.000 2.371 77 I HA 0.222 4.392 4.170 0.001 0.000 0.282 77 I C 0.410 176.376 176.117 -0.252 0.000 1.031 77 I CA -0.547 60.555 61.300 -0.329 0.000 1.180 77 I CB 1.111 38.882 38.000 -0.382 0.000 1.336 77 I HN 0.494 nan 8.210 nan 0.000 0.467 78 T N 4.992 119.405 114.554 -0.236 0.000 2.738 78 T HA 0.326 4.677 4.350 0.001 0.000 0.293 78 T C 0.873 175.472 174.700 -0.168 0.000 0.913 78 T CA 0.189 62.190 62.100 -0.165 0.000 1.103 78 T CB 0.565 69.357 68.868 -0.126 0.000 0.880 78 T HN 1.011 nan 8.240 nan 0.000 0.526 79 G N 3.366 112.088 108.800 -0.130 0.000 2.353 79 G HA2 -0.014 3.947 3.960 0.001 0.000 0.294 79 G HA3 -0.014 3.947 3.960 0.001 0.000 0.294 79 G C 0.260 175.084 174.900 -0.126 0.000 1.077 79 G CA -0.404 44.633 45.100 -0.106 0.000 1.098 79 G HN 1.200 nan 8.290 nan 0.000 0.511 80 A N -0.081 122.661 122.820 -0.130 0.000 2.567 80 A HA 0.482 4.802 4.320 0.001 0.000 0.240 80 A C 0.694 178.241 177.584 -0.062 0.000 1.053 80 A CA 1.063 53.027 52.037 -0.121 0.000 0.755 80 A CB 0.387 19.333 19.000 -0.090 0.000 0.978 80 A HN 0.874 nan 8.150 nan 0.000 0.507 81 Q N 0.608 120.378 119.800 -0.049 0.000 2.204 81 Q HA 0.477 4.818 4.340 0.001 0.000 0.254 81 Q C 1.303 177.327 176.000 0.040 0.000 0.981 81 Q CA 0.325 56.126 55.803 -0.004 0.000 0.897 81 Q CB 1.250 29.985 28.738 -0.004 0.000 1.273 81 Q HN 0.762 nan 8.270 nan 0.000 0.464 82 T N 0.565 115.146 114.554 0.045 0.000 2.788 82 T HA -0.188 4.163 4.350 0.001 0.000 0.268 82 T C 0.707 175.458 174.700 0.085 0.000 1.044 82 T CA 1.748 63.887 62.100 0.065 0.000 1.139 82 T CB -0.090 68.805 68.868 0.045 0.000 0.867 82 T HN 0.728 nan 8.240 nan 0.000 0.454 83 E N 1.165 121.413 120.200 0.081 0.000 2.512 83 E HA -0.034 4.316 4.350 0.001 0.000 0.195 83 E C 0.595 177.280 176.600 0.142 0.000 1.083 83 E CA 0.460 56.916 56.400 0.093 0.000 0.873 83 E CB -0.026 29.721 29.700 0.078 0.000 0.897 83 E HN 0.275 nan 8.360 nan 0.000 0.514 84 D N 1.110 121.615 120.400 0.175 0.000 2.360 84 D HA -0.037 4.604 4.640 0.001 0.000 0.210 84 D C -0.136 176.345 176.300 0.302 0.000 1.047 84 D CA 0.153 54.327 54.000 0.290 0.000 0.854 84 D CB 0.121 41.090 40.800 0.281 0.000 0.936 84 D HN 0.387 nan 8.370 nan 0.000 0.514 85 E N 1.038 121.362 120.200 0.206 0.000 2.238 85 E HA 0.322 4.673 4.350 0.001 0.000 0.264 85 E C -0.570 176.114 176.600 0.140 0.000 1.136 85 E CA -0.254 56.263 56.400 0.194 0.000 0.929 85 E CB 0.218 30.034 29.700 0.193 0.000 1.010 85 E HN 0.120 nan 8.360 nan 0.000 0.440 86 A N 4.749 127.630 122.820 0.102 0.000 2.493 86 A HA 0.555 4.875 4.320 0.001 0.000 0.300 86 A C -1.139 176.339 177.584 -0.177 0.000 1.152 86 A CA -0.857 51.118 52.037 -0.103 0.000 0.643 86 A CB 1.232 20.050 19.000 -0.302 0.000 1.316 86 A HN 0.589 nan 8.150 nan 0.000 0.469 87 R N -0.096 120.225 120.500 -0.298 0.000 2.338 87 R HA 0.557 4.898 4.340 0.001 0.000 0.317 87 R C -1.885 174.216 176.300 -0.332 0.000 0.968 87 R CA -0.133 55.832 56.100 -0.226 0.000 0.849 87 R CB 1.059 31.256 30.300 -0.172 0.000 1.128 87 R HN 0.616 nan 8.270 nan 0.000 0.448 88 Y N 3.088 123.373 120.300 -0.025 0.000 2.328 88 Y HA 0.372 4.922 4.550 0.001 0.000 0.336 88 Y C -0.351 175.623 175.900 0.123 0.000 0.960 88 Y CA -0.622 57.579 58.100 0.169 0.000 1.134 88 Y CB 1.098 39.717 38.460 0.264 0.000 1.166 88 Y HN 0.395 nan 8.280 nan 0.000 0.464 89 F N 2.456 122.661 119.950 0.424 0.000 2.458 89 F HA 0.675 5.202 4.527 0.000 0.000 0.330 89 F C 0.181 176.064 175.800 0.138 0.000 1.082 89 F CA -0.975 57.212 58.000 0.312 0.000 0.995 89 F CB 1.353 40.557 39.000 0.340 0.000 1.170 89 F HN 0.570 nan 8.300 nan 0.000 0.478 90 c N 0.901 119.539 118.600 0.063 0.000 2.707 90 c HA 1.003 5.574 4.570 0.001 0.000 0.313 90 c C -0.611 173.287 174.090 -0.321 0.000 1.209 90 c CA -0.868 55.117 56.329 -0.574 0.000 1.635 90 c CB 0.694 42.381 42.510 -1.373 0.000 2.206 90 c HN 1.105 nan 8.230 nan 0.000 0.485 91 A N 2.600 125.139 122.820 -0.468 0.000 2.449 91 A HA 0.886 5.206 4.320 0.001 0.000 0.302 91 A C -1.249 176.290 177.584 -0.074 0.000 1.048 91 A CA -0.571 51.172 52.037 -0.489 0.000 0.708 91 A CB 1.003 19.269 19.000 -1.224 0.000 1.274 91 A HN 1.052 nan 8.150 nan 0.000 0.410 92 L N 1.925 123.170 121.223 0.036 0.000 2.386 92 L HA 0.497 4.837 4.340 0.001 0.000 0.271 92 L C -0.762 175.944 176.870 -0.274 0.000 0.993 92 L CA -0.520 54.248 54.840 -0.120 0.000 0.819 92 L CB 2.033 43.891 42.059 -0.335 0.000 1.294 92 L HN 0.864 nan 8.230 nan 0.000 0.414 93 W N 3.276 124.095 121.300 -0.803 0.000 2.361 93 W HA 0.338 4.998 4.660 0.000 0.000 0.309 93 W C -1.594 174.471 176.519 -0.758 0.000 1.122 93 W CA -0.401 56.323 57.345 -1.036 0.000 1.208 93 W CB 1.266 29.910 29.460 -1.361 0.000 1.246 93 W HN 0.463 nan 8.180 nan 0.000 0.490 94 Y N 4.454 124.304 120.300 -0.750 0.000 2.602 94 Y HA 0.021 4.572 4.550 0.001 0.000 0.373 94 Y C 1.282 176.758 175.900 -0.708 0.000 0.960 94 Y CA -0.171 57.614 58.100 -0.525 0.000 1.281 94 Y CB -0.191 38.077 38.460 -0.320 0.000 1.308 94 Y HN 0.469 nan 8.280 nan 0.000 0.595 95 S N 0.011 115.165 115.700 -0.909 0.000 3.378 95 S HA -0.362 4.108 4.470 0.001 0.000 0.365 95 S C 0.469 174.697 174.600 -0.620 0.000 0.951 95 S CA 1.626 59.445 58.200 -0.636 0.000 1.274 95 S CB -1.510 61.597 63.200 -0.155 0.000 0.915 95 S HN 0.952 nan 8.310 nan 0.000 0.513 96 N N -1.111 116.941 118.700 -1.080 0.000 2.488 96 N HA 0.011 4.751 4.740 0.001 0.000 0.320 96 N C -0.381 174.747 175.510 -0.637 0.000 0.849 96 N CA 0.751 53.445 53.050 -0.593 0.000 1.241 96 N CB -0.104 38.191 38.487 -0.320 0.000 2.389 96 N HN 0.671 nan 8.380 nan 0.000 1.185 97 L N -2.295 118.413 121.223 -0.858 0.000 2.510 97 L HA 0.772 5.112 4.340 0.001 0.000 0.252 97 L C -1.686 174.889 176.870 -0.492 0.000 1.091 97 L CA -0.721 53.855 54.840 -0.440 0.000 0.888 97 L CB 1.143 43.106 42.059 -0.160 0.000 1.507 97 L HN -0.059 nan 8.230 nan 0.000 0.407 98 W N 0.001 121.310 121.300 0.015 0.000 2.666 98 W HA 0.815 5.476 4.660 0.001 0.000 0.334 98 W C -1.240 175.320 176.519 0.068 0.000 1.051 98 W CA -0.653 56.739 57.345 0.079 0.000 1.224 98 W CB 2.423 31.957 29.460 0.122 0.000 1.405 98 W HN 0.332 nan 8.180 nan 0.000 0.513 99 V N 3.741 123.856 119.914 0.335 0.000 2.525 99 V HA 0.405 4.526 4.120 0.001 0.000 0.299 99 V C -0.714 175.459 176.094 0.133 0.000 1.034 99 V CA -1.117 61.348 62.300 0.276 0.000 0.863 99 V CB 0.929 32.933 31.823 0.300 0.000 0.999 99 V HN 0.297 nan 8.190 nan 0.000 0.423 100 F N 2.179 122.233 119.950 0.174 0.000 2.385 100 F HA 0.728 5.256 4.527 0.001 0.000 0.336 100 F C 1.184 177.076 175.800 0.153 0.000 1.100 100 F CA 0.244 58.319 58.000 0.124 0.000 1.116 100 F CB 1.581 40.607 39.000 0.043 0.000 1.166 100 F HN 0.628 nan 8.300 nan 0.000 0.511 101 G N 0.555 109.557 108.800 0.337 0.000 2.522 101 G HA2 0.398 4.358 3.960 0.001 0.000 0.304 101 G HA3 0.398 4.358 3.960 0.001 0.000 0.304 101 G C 0.941 176.076 174.900 0.391 0.000 1.210 101 G CA -0.390 44.869 45.100 0.264 0.000 0.960 101 G HN 0.901 nan 8.290 nan 0.000 0.497 102 G N -1.274 107.681 108.800 0.258 0.000 2.625 102 G HA2 0.435 4.396 3.960 0.001 0.000 0.214 102 G HA3 0.435 4.396 3.960 0.001 0.000 0.214 102 G C 1.056 175.997 174.900 0.068 0.000 1.132 102 G CA 1.035 46.273 45.100 0.231 0.000 0.782 102 G HN 1.982 nan 8.290 nan 0.000 0.538 103 G N -1.818 106.910 108.800 -0.120 0.000 2.716 103 G HA2 0.055 4.016 3.960 0.001 0.000 0.686 103 G HA3 0.055 4.016 3.960 0.001 0.000 0.686 103 G C -0.469 174.281 174.900 -0.251 0.000 1.337 103 G CA -0.313 44.372 45.100 -0.693 0.000 0.829 103 G HN 0.600 nan 8.290 nan 0.000 0.599 104 T N 2.351 116.825 114.554 -0.134 0.000 2.809 104 T HA 0.468 4.819 4.350 0.001 0.000 0.296 104 T C 0.405 175.119 174.700 0.023 0.000 1.015 104 T CA -0.584 61.525 62.100 0.015 0.000 0.954 104 T CB 1.093 70.039 68.868 0.131 0.000 0.950 104 T HN 0.604 nan 8.240 nan 0.000 0.450 105 K N 3.023 123.413 120.400 -0.017 0.000 2.278 105 K HA 0.312 4.632 4.320 0.001 0.000 0.289 105 K C -0.302 176.323 176.600 0.042 0.000 1.080 105 K CA -0.401 55.878 56.287 -0.012 0.000 0.934 105 K CB 0.249 32.715 32.500 -0.058 0.000 1.093 105 K HN 0.364 nan 8.250 nan 0.000 0.459 106 L N 2.703 124.011 121.223 0.141 0.000 2.307 106 L HA 0.335 4.675 4.340 0.001 0.000 0.282 106 L C -0.584 176.349 176.870 0.105 0.000 1.051 106 L CA 0.272 55.197 54.840 0.141 0.000 0.804 106 L CB 1.670 43.857 42.059 0.214 0.000 1.197 106 L HN 0.432 nan 8.230 nan 0.000 0.431 107 T N 4.221 118.804 114.554 0.049 0.000 2.807 107 T HA 0.571 4.921 4.350 0.001 0.000 0.279 107 T C -0.882 173.861 174.700 0.072 0.000 0.993 107 T CA -0.391 61.730 62.100 0.036 0.000 0.970 107 T CB 1.494 70.310 68.868 -0.087 0.000 0.950 107 T HN 0.334 nan 8.240 nan 0.000 0.441 108 V N 4.940 124.933 119.914 0.133 0.000 2.376 108 V HA 0.285 4.405 4.120 0.001 0.000 0.287 108 V C -0.244 175.973 176.094 0.204 0.000 1.015 108 V CA -1.006 61.370 62.300 0.127 0.000 0.834 108 V CB 1.393 33.281 31.823 0.109 0.000 1.001 108 V HN 0.710 nan 8.190 nan 0.000 0.428 109 L N 4.735 126.070 121.223 0.187 0.000 2.638 109 L HA 0.201 4.541 4.340 0.001 0.000 0.273 109 L C 1.386 178.359 176.870 0.172 0.000 1.147 109 L CA 0.949 55.955 54.840 0.276 0.000 0.941 109 L CB 0.281 42.467 42.059 0.212 0.000 1.251 109 L HN 0.821 nan 8.230 nan 0.000 0.479 110 G N 4.041 112.936 108.800 0.159 0.000 3.277 110 G HA2 0.197 4.157 3.960 0.001 0.000 0.243 110 G HA3 0.197 4.157 3.960 0.001 0.000 0.243 110 G C 0.356 175.202 174.900 -0.090 0.000 1.107 110 G CA 0.030 45.136 45.100 0.010 0.000 0.771 110 G HN 0.686 nan 8.290 nan 0.000 0.544 111 Q N -0.952 118.787 119.800 -0.102 0.000 2.776 111 Q HA 0.309 4.649 4.340 0.001 0.000 0.289 111 Q C -3.306 172.690 176.000 -0.007 0.000 0.912 111 Q CA -1.621 54.102 55.803 -0.134 0.000 0.789 111 Q CB 0.632 29.194 28.738 -0.292 0.000 1.498 111 Q HN -0.088 nan 8.270 nan 0.000 0.408 112 P HA 0.055 nan 4.420 nan 0.000 0.269 112 P C -0.801 176.624 177.300 0.207 0.000 1.211 112 P CA -0.117 63.042 63.100 0.099 0.000 0.781 112 P CB 0.404 32.141 31.700 0.062 0.000 0.877 113 K N 0.665 121.203 120.400 0.229 0.000 2.355 113 K HA 0.380 4.700 4.320 0.001 0.000 0.270 113 K C 0.185 176.945 176.600 0.266 0.000 1.003 113 K CA 0.358 56.828 56.287 0.305 0.000 0.957 113 K CB 0.175 32.812 32.500 0.228 0.000 0.939 113 K HN 0.419 nan 8.250 nan 0.000 0.482 114 S N 1.242 117.128 115.700 0.310 0.000 2.548 114 S HA 0.438 4.908 4.470 0.001 0.000 0.276 114 S C -1.059 173.600 174.600 0.100 0.000 1.129 114 S CA -0.812 57.498 58.200 0.183 0.000 0.931 114 S CB 1.282 64.573 63.200 0.151 0.000 1.068 114 S HN 0.465 nan 8.310 nan 0.000 0.480 115 S N 4.083 119.809 115.700 0.042 0.000 2.610 115 S HA 0.578 5.049 4.470 0.001 0.000 0.273 115 S C -2.507 172.052 174.600 -0.068 0.000 1.274 115 S CA -0.983 57.178 58.200 -0.065 0.000 1.023 115 S CB 0.834 64.043 63.200 0.013 0.000 0.962 115 S HN 0.698 nan 8.310 nan 0.000 0.523 116 P HA 0.170 nan 4.420 nan 0.000 0.271 116 P C -1.092 176.212 177.300 0.006 0.000 1.216 116 P CA -0.289 62.813 63.100 0.003 0.000 0.771 116 P CB 0.426 32.048 31.700 -0.130 0.000 0.864 117 S N 1.803 117.534 115.700 0.051 0.000 2.404 117 S HA 0.329 4.799 4.470 0.001 0.000 0.309 117 S C 0.258 174.863 174.600 0.009 0.000 1.076 117 S CA -0.524 57.688 58.200 0.020 0.000 1.095 117 S CB 0.109 63.326 63.200 0.028 0.000 0.972 117 S HN 0.167 nan 8.310 nan 0.000 0.484 118 V N 3.235 123.128 119.914 -0.036 0.000 2.732 118 V HA 0.873 4.994 4.120 0.001 0.000 0.310 118 V C 0.298 176.327 176.094 -0.109 0.000 1.053 118 V CA -0.660 61.596 62.300 -0.074 0.000 0.957 118 V CB 1.926 33.684 31.823 -0.108 0.000 1.018 118 V HN 0.909 nan 8.190 nan 0.000 0.452 119 T N 1.861 116.318 114.554 -0.162 0.000 3.291 119 T HA 0.457 4.808 4.350 0.001 0.000 0.344 119 T C -1.535 172.937 174.700 -0.381 0.000 1.293 119 T CA -0.512 61.413 62.100 -0.292 0.000 1.108 119 T CB 1.021 69.677 68.868 -0.354 0.000 1.231 119 T HN 0.575 nan 8.240 nan 0.000 0.474 120 L N 3.945 124.943 121.223 -0.375 0.000 2.307 120 L HA 0.732 5.072 4.340 0.001 0.000 0.284 120 L C -1.327 175.354 176.870 -0.316 0.000 1.023 120 L CA -1.032 53.675 54.840 -0.223 0.000 0.810 120 L CB 0.908 42.934 42.059 -0.055 0.000 1.231 120 L HN 0.737 nan 8.230 nan 0.000 0.423 121 F N 4.977 124.990 119.950 0.106 0.000 2.480 121 F HA 0.559 5.086 4.527 -0.000 0.000 0.329 121 F C -1.835 174.001 175.800 0.061 0.000 1.091 121 F CA -2.200 55.844 58.000 0.074 0.000 0.972 121 F CB 1.110 40.141 39.000 0.053 0.000 1.150 121 F HN 0.347 nan 8.300 nan 0.000 0.467 122 P HA 0.257 nan 4.420 nan 0.000 0.276 122 P C -2.740 174.518 177.300 -0.070 0.000 1.261 122 P CA -1.798 61.350 63.100 0.080 0.000 0.800 122 P CB 0.020 31.809 31.700 0.148 0.000 1.066 123 P HA 0.081 nan 4.420 nan 0.000 0.271 123 P C 0.156 177.313 177.300 -0.237 0.000 1.220 123 P CA 0.103 62.966 63.100 -0.395 0.000 0.768 123 P CB 0.068 31.285 31.700 -0.805 0.000 0.848 124 S N 1.329 116.936 115.700 -0.155 0.000 2.600 124 S HA 0.137 4.608 4.470 0.001 0.000 0.265 124 S C 1.340 175.883 174.600 -0.095 0.000 1.325 124 S CA -0.280 57.863 58.200 -0.095 0.000 1.002 124 S CB 0.415 63.568 63.200 -0.078 0.000 0.921 124 S HN 0.328 nan 8.310 nan 0.000 0.554 125 S N 1.389 117.058 115.700 -0.051 0.000 2.354 125 S HA -0.164 4.306 4.470 0.001 0.000 0.219 125 S C 1.820 176.394 174.600 -0.044 0.000 1.035 125 S CA 1.804 59.985 58.200 -0.032 0.000 1.037 125 S CB -0.840 62.355 63.200 -0.008 0.000 0.956 125 S HN 0.872 nan 8.310 nan 0.000 0.428 126 E N 0.845 121.020 120.200 -0.042 0.000 2.164 126 E HA -0.251 4.100 4.350 0.001 0.000 0.206 126 E C 2.115 178.683 176.600 -0.054 0.000 1.032 126 E CA 1.562 57.936 56.400 -0.042 0.000 0.832 126 E CB -0.130 29.545 29.700 -0.042 0.000 0.742 126 E HN 0.549 nan 8.360 nan 0.000 0.460 127 E N 0.207 120.361 120.200 -0.076 0.000 2.046 127 E HA -0.145 4.206 4.350 0.001 0.000 0.190 127 E C 2.048 178.590 176.600 -0.097 0.000 0.982 127 E CA 0.621 56.965 56.400 -0.094 0.000 0.800 127 E CB -0.007 29.618 29.700 -0.125 0.000 0.756 127 E HN 0.224 nan 8.360 nan 0.000 0.449 128 L N 0.969 122.125 121.223 -0.111 0.000 2.187 128 L HA -0.184 4.156 4.340 0.001 0.000 0.213 128 L C 2.366 179.211 176.870 -0.041 0.000 1.100 128 L CA 1.076 55.860 54.840 -0.093 0.000 0.765 128 L CB -0.283 41.719 42.059 -0.095 0.000 0.904 128 L HN 0.169 nan 8.230 nan 0.000 0.437 129 E N -0.320 119.859 120.200 -0.035 0.000 2.077 129 E HA -0.228 4.122 4.350 0.001 0.000 0.193 129 E C 2.052 178.640 176.600 -0.021 0.000 0.989 129 E CA 1.795 58.184 56.400 -0.019 0.000 0.800 129 E CB -0.040 29.648 29.700 -0.019 0.000 0.746 129 E HN 0.554 nan 8.360 nan 0.000 0.452 130 T N -1.037 113.497 114.554 -0.032 0.000 3.163 130 T HA -0.091 4.259 4.350 0.001 0.000 0.260 130 T C 0.840 175.522 174.700 -0.030 0.000 1.156 130 T CA 0.682 62.763 62.100 -0.033 0.000 1.072 130 T CB -0.079 68.764 68.868 -0.042 0.000 0.937 130 T HN 0.103 nan 8.240 nan 0.000 0.528 131 N N -0.082 118.602 118.700 -0.026 0.000 2.776 131 N HA -0.137 4.604 4.740 0.001 0.000 0.250 131 N C -0.877 174.615 175.510 -0.029 0.000 1.112 131 N CA 0.810 53.851 53.050 -0.015 0.000 0.733 131 N CB -1.285 37.200 38.487 -0.004 0.000 1.097 131 N HN 0.565 nan 8.380 nan 0.000 0.558 132 K N -0.101 120.263 120.400 -0.059 0.000 2.318 132 K HA 0.851 5.172 4.320 0.001 0.000 0.249 132 K C -0.824 175.690 176.600 -0.145 0.000 0.942 132 K CA -0.061 56.176 56.287 -0.083 0.000 0.808 132 K CB 1.798 34.248 32.500 -0.082 0.000 1.189 132 K HN 0.190 nan 8.250 nan 0.000 0.428 133 A N 1.899 124.614 122.820 -0.174 0.000 2.702 133 A HA 0.369 4.690 4.320 0.001 0.000 0.305 133 A C -1.085 176.331 177.584 -0.280 0.000 1.213 133 A CA -0.639 51.206 52.037 -0.321 0.000 0.745 133 A CB 0.450 19.210 19.000 -0.400 0.000 1.161 133 A HN 0.530 nan 8.150 nan 0.000 0.445 134 T N 4.328 118.738 114.554 -0.239 0.000 2.753 134 T HA 0.405 4.755 4.350 0.001 0.000 0.297 134 T C -0.005 174.616 174.700 -0.130 0.000 0.981 134 T CA -0.313 61.695 62.100 -0.153 0.000 0.956 134 T CB 0.321 69.137 68.868 -0.087 0.000 0.936 134 T HN 0.396 nan 8.240 nan 0.000 0.463 135 L N 4.451 125.598 121.223 -0.126 0.000 2.290 135 L HA 0.444 4.785 4.340 0.001 0.000 0.284 135 L C 0.075 177.045 176.870 0.167 0.000 1.078 135 L CA -0.326 54.503 54.840 -0.019 0.000 0.815 135 L CB 0.789 42.822 42.059 -0.044 0.000 1.162 135 L HN 0.388 nan 8.230 nan 0.000 0.435 136 V N 2.748 122.837 119.914 0.292 0.000 2.459 136 V HA 0.350 4.470 4.120 0.001 0.000 0.295 136 V C -0.078 176.209 176.094 0.321 0.000 1.029 136 V CA -0.641 61.862 62.300 0.340 0.000 0.874 136 V CB 2.199 34.262 31.823 0.401 0.000 0.985 136 V HN 0.907 nan 8.190 nan 0.000 0.438 137 c N 5.352 124.088 118.600 0.226 0.000 2.293 137 c HA 0.715 5.285 4.570 0.001 0.000 0.323 137 c C 0.699 174.796 174.090 0.012 0.000 1.240 137 c CA -0.282 56.098 56.329 0.085 0.000 1.497 137 c CB 0.136 42.641 42.510 -0.009 0.000 2.171 137 c HN 1.047 nan 8.230 nan 0.000 0.465 138 T N 4.050 118.616 114.554 0.020 0.000 2.837 138 T HA 0.734 5.085 4.350 0.001 0.000 0.285 138 T C -0.624 174.092 174.700 0.027 0.000 0.984 138 T CA -0.437 61.700 62.100 0.061 0.000 1.049 138 T CB 0.780 69.746 68.868 0.163 0.000 0.947 138 T HN 0.547 nan 8.240 nan 0.000 0.472 139 I N 2.962 123.581 120.570 0.082 0.000 2.447 139 I HA 0.582 4.752 4.170 0.001 0.000 0.287 139 I C -0.792 175.496 176.117 0.285 0.000 1.023 139 I CA -0.799 60.580 61.300 0.131 0.000 1.083 139 I CB 1.622 39.647 38.000 0.043 0.000 1.245 139 I HN 0.566 nan 8.210 nan 0.000 0.434 140 I N 3.478 124.201 120.570 0.255 0.000 3.174 140 I HA 0.330 4.500 4.170 0.001 0.000 0.313 140 I C -0.369 175.851 176.117 0.171 0.000 1.155 140 I CA -0.314 61.096 61.300 0.185 0.000 0.977 140 I CB 1.978 40.034 38.000 0.095 0.000 1.248 140 I HN 0.592 nan 8.210 nan 0.000 0.453 141 D N 2.624 123.042 120.400 0.029 0.000 2.713 141 D HA -0.263 4.377 4.640 0.001 0.000 0.231 141 D C -0.975 175.361 176.300 0.060 0.000 1.173 141 D CA 1.018 55.015 54.000 -0.005 0.000 0.628 141 D CB -1.149 39.657 40.800 0.010 0.000 1.033 141 D HN 0.297 nan 8.370 nan 0.000 0.419 142 F N -1.160 118.817 119.950 0.045 0.000 2.397 142 F HA 0.695 5.222 4.527 0.001 0.000 0.331 142 F C -0.356 175.581 175.800 0.228 0.000 1.090 142 F CA -1.401 56.571 58.000 -0.046 0.000 1.065 142 F CB 1.063 39.900 39.000 -0.271 0.000 1.184 142 F HN -0.064 nan 8.300 nan 0.000 0.499 143 Y N 3.345 123.816 120.300 0.284 0.000 2.399 143 Y HA 0.474 5.024 4.550 0.001 0.000 0.327 143 Y C -2.921 173.229 175.900 0.417 0.000 1.111 143 Y CA -2.687 55.621 58.100 0.347 0.000 1.047 143 Y CB 2.172 40.751 38.460 0.198 0.000 1.259 143 Y HN 0.463 nan 8.280 nan 0.000 0.434 144 P HA 0.102 nan 4.420 nan 0.000 0.269 144 P C 0.145 177.451 177.300 0.011 0.000 1.217 144 P CA 0.267 63.078 63.100 -0.481 0.000 0.783 144 P CB 0.697 32.168 31.700 -0.382 0.000 0.898 145 G N 0.514 109.082 108.800 -0.386 0.000 3.197 145 G HA2 0.381 4.341 3.960 0.001 0.000 0.257 145 G HA3 0.381 4.341 3.960 0.001 0.000 0.257 145 G C -0.655 174.131 174.900 -0.190 0.000 0.835 145 G CA -0.025 44.693 45.100 -0.638 0.000 2.001 145 G HN 0.327 nan 8.290 nan 0.000 0.625 146 V N 0.088 120.057 119.914 0.091 0.000 2.777 146 V HA 0.620 4.740 4.120 0.001 0.000 0.306 146 V C -0.742 175.310 176.094 -0.070 0.000 1.112 146 V CA -0.805 61.472 62.300 -0.038 0.000 0.917 146 V CB 1.899 33.642 31.823 -0.134 0.000 1.018 146 V HN 0.125 nan 8.190 nan 0.000 0.426 147 V N 2.937 122.770 119.914 -0.134 0.000 3.178 147 V HA 0.742 4.862 4.120 0.001 0.000 0.302 147 V C -0.772 175.232 176.094 -0.150 0.000 1.262 147 V CA -0.099 62.054 62.300 -0.244 0.000 1.030 147 V CB 3.184 34.627 31.823 -0.633 0.000 1.074 147 V HN 0.961 nan 8.190 nan 0.000 0.438 148 T N 3.123 117.590 114.554 -0.146 0.000 2.841 148 T HA 0.656 5.006 4.350 0.001 0.000 0.285 148 T C -1.061 173.568 174.700 -0.119 0.000 0.991 148 T CA -0.294 61.747 62.100 -0.099 0.000 0.966 148 T CB 1.515 70.336 68.868 -0.080 0.000 0.962 148 T HN 0.458 nan 8.240 nan 0.000 0.438 149 V N 3.588 123.447 119.914 -0.091 0.000 2.555 149 V HA 0.613 4.733 4.120 0.001 0.000 0.302 149 V C -0.723 175.321 176.094 -0.084 0.000 1.038 149 V CA -0.756 61.463 62.300 -0.135 0.000 0.887 149 V CB 2.072 33.818 31.823 -0.129 0.000 0.991 149 V HN 0.799 nan 8.190 nan 0.000 0.434 150 D N 2.265 122.561 120.400 -0.173 0.000 2.879 150 D HA 0.469 5.109 4.640 0.001 0.000 0.236 150 D C -1.387 174.802 176.300 -0.185 0.000 1.171 150 D CA -0.188 53.768 54.000 -0.074 0.000 0.868 150 D CB 2.095 42.873 40.800 -0.037 0.000 1.598 150 D HN 0.422 nan 8.370 nan 0.000 0.497 151 W N 1.786 123.093 121.300 0.012 0.000 2.573 151 W HA 0.464 5.124 4.660 -0.000 0.000 0.326 151 W C 0.355 176.886 176.519 0.019 0.000 1.049 151 W CA -0.674 56.689 57.345 0.029 0.000 1.220 151 W CB 1.568 31.058 29.460 0.051 0.000 1.373 151 W HN -0.146 nan 8.180 nan 0.000 0.507 152 K N 2.486 123.051 120.400 0.275 0.000 2.426 152 K HA 0.570 4.890 4.320 0.001 0.000 0.254 152 K C -1.444 175.228 176.600 0.120 0.000 0.936 152 K CA -1.035 55.334 56.287 0.138 0.000 0.801 152 K CB 2.601 35.131 32.500 0.051 0.000 1.139 152 K HN 0.171 nan 8.250 nan 0.000 0.424 153 V N 3.490 123.403 119.914 -0.000 0.000 2.357 153 V HA 0.085 4.206 4.120 0.001 0.000 0.284 153 V C -0.114 175.834 176.094 -0.243 0.000 1.018 153 V CA -0.429 61.748 62.300 -0.205 0.000 0.841 153 V CB 1.110 32.770 31.823 -0.272 0.000 0.991 153 V HN 0.860 nan 8.190 nan 0.000 0.437 154 D N 4.644 124.884 120.400 -0.267 0.000 2.751 154 D HA -0.214 4.426 4.640 0.001 0.000 0.233 154 D C 1.349 177.598 176.300 -0.086 0.000 1.149 154 D CA 1.649 55.554 54.000 -0.158 0.000 0.682 154 D CB -1.002 39.728 40.800 -0.117 0.000 1.068 154 D HN 1.329 nan 8.370 nan 0.000 0.429 155 G N -1.630 107.130 108.800 -0.067 0.000 2.225 155 G HA2 -0.324 3.636 3.960 0.001 0.000 0.254 155 G HA3 -0.324 3.636 3.960 0.001 0.000 0.254 155 G C 0.505 175.390 174.900 -0.024 0.000 0.988 155 G CA 0.678 45.757 45.100 -0.036 0.000 0.625 155 G HN 0.522 nan 8.290 nan 0.000 0.527 156 T N 3.164 117.698 114.554 -0.033 0.000 2.845 156 T HA 0.549 4.899 4.350 0.001 0.000 0.288 156 T C -2.598 172.102 174.700 -0.001 0.000 0.980 156 T CA -0.952 61.136 62.100 -0.019 0.000 1.071 156 T CB 2.179 71.030 68.868 -0.028 0.000 0.941 156 T HN 0.085 nan 8.240 nan 0.000 0.487 157 P HA 0.225 nan 4.420 nan 0.000 0.276 157 P C -0.606 176.728 177.300 0.057 0.000 1.253 157 P CA -0.457 62.673 63.100 0.050 0.000 0.766 157 P CB 0.363 32.088 31.700 0.041 0.000 0.845 158 V N 4.542 124.514 119.914 0.098 0.000 2.370 158 V HA -0.008 4.112 4.120 0.001 0.000 0.257 158 V C 1.889 178.036 176.094 0.087 0.000 1.064 158 V CA 0.630 62.977 62.300 0.079 0.000 0.975 158 V CB -0.249 31.626 31.823 0.086 0.000 1.067 158 V HN 0.685 nan 8.190 nan 0.000 0.485 159 T N 2.007 116.594 114.554 0.056 0.000 3.007 159 T HA -0.062 4.289 4.350 0.001 0.000 0.270 159 T C 0.520 175.246 174.700 0.043 0.000 1.107 159 T CA 0.978 63.109 62.100 0.051 0.000 1.118 159 T CB -0.027 68.863 68.868 0.037 0.000 0.889 159 T HN 0.748 nan 8.240 nan 0.000 0.506 160 Q N -1.466 118.351 119.800 0.029 0.000 2.482 160 Q HA 0.540 4.881 4.340 0.001 0.000 0.286 160 Q C 0.316 176.306 176.000 -0.016 0.000 1.007 160 Q CA -0.326 55.486 55.803 0.014 0.000 0.801 160 Q CB 1.232 29.980 28.738 0.017 0.000 1.455 160 Q HN 0.408 nan 8.270 nan 0.000 0.398 161 G N 1.085 109.871 108.800 -0.022 0.000 2.141 161 G HA2 -0.210 3.750 3.960 0.001 0.000 0.231 161 G HA3 -0.210 3.750 3.960 0.001 0.000 0.231 161 G C -0.150 174.693 174.900 -0.096 0.000 0.984 161 G CA 0.231 45.302 45.100 -0.049 0.000 0.660 161 G HN 0.989 nan 8.290 nan 0.000 0.525 162 M N -0.735 118.817 119.600 -0.081 0.000 2.149 162 M HA 0.881 5.361 4.480 0.001 0.000 0.342 162 M C -0.742 175.586 176.300 0.047 0.000 1.068 162 M CA -0.702 54.543 55.300 -0.091 0.000 0.991 162 M CB 1.808 34.352 32.600 -0.093 0.000 1.596 162 M HN -0.111 nan 8.290 nan 0.000 0.439 163 E N 2.880 123.149 120.200 0.114 0.000 2.222 163 E HA 0.572 4.923 4.350 0.001 0.000 0.267 163 E C -1.158 175.582 176.600 0.235 0.000 0.884 163 E CA -0.416 56.089 56.400 0.175 0.000 0.764 163 E CB 2.652 32.457 29.700 0.175 0.000 1.169 163 E HN 0.767 nan 8.360 nan 0.000 0.413 164 T N 1.299 115.966 114.554 0.188 0.000 2.841 164 T HA 0.324 4.675 4.350 0.001 0.000 0.285 164 T C 0.164 174.955 174.700 0.151 0.000 0.991 164 T CA -0.821 61.373 62.100 0.158 0.000 0.966 164 T CB 1.330 70.282 68.868 0.139 0.000 0.962 164 T HN 0.503 nan 8.240 nan 0.000 0.438 165 T N 1.644 116.286 114.554 0.146 0.000 2.860 165 T HA 0.404 4.755 4.350 0.001 0.000 0.299 165 T C 0.024 174.808 174.700 0.139 0.000 1.045 165 T CA -0.860 61.334 62.100 0.156 0.000 1.071 165 T CB 0.348 69.317 68.868 0.167 0.000 0.985 165 T HN 0.485 nan 8.240 nan 0.000 0.537 166 Q N 1.038 120.922 119.800 0.139 0.000 2.259 166 Q HA 0.538 4.878 4.340 0.001 0.000 0.246 166 Q C -2.702 173.396 176.000 0.162 0.000 0.920 166 Q CA -2.259 53.626 55.803 0.136 0.000 0.895 166 Q CB -0.719 28.092 28.738 0.122 0.000 1.220 166 Q HN 0.443 nan 8.270 nan 0.000 0.439 167 P HA 0.064 nan 4.420 nan 0.000 0.265 167 P C -1.088 176.363 177.300 0.252 0.000 1.193 167 P CA 0.019 63.263 63.100 0.241 0.000 0.765 167 P CB 0.645 32.456 31.700 0.185 0.000 0.823 168 S N 1.546 117.401 115.700 0.258 0.000 2.547 168 S HA 0.414 4.885 4.470 0.001 0.000 0.281 168 S C -0.466 174.154 174.600 0.033 0.000 1.118 168 S CA -1.191 57.103 58.200 0.157 0.000 0.947 168 S CB 1.707 64.952 63.200 0.075 0.000 1.053 168 S HN 0.215 nan 8.310 nan 0.000 0.482 169 K N 1.147 121.462 120.400 -0.141 0.000 2.286 169 K HA 0.184 4.504 4.320 0.001 0.000 0.256 169 K C -0.056 176.390 176.600 -0.258 0.000 0.999 169 K CA 0.137 56.157 56.287 -0.446 0.000 0.908 169 K CB 0.359 32.623 32.500 -0.393 0.000 0.981 169 K HN 0.655 nan 8.250 nan 0.000 0.500 170 Q N -0.684 118.943 119.800 -0.288 0.000 2.458 170 Q HA 0.099 4.439 4.340 0.001 0.000 0.282 170 Q C 1.010 176.914 176.000 -0.161 0.000 1.106 170 Q CA -0.441 55.256 55.803 -0.177 0.000 0.814 170 Q CB 1.874 30.515 28.738 -0.162 0.000 1.425 170 Q HN 0.785 nan 8.270 nan 0.000 0.437 171 S N 0.716 116.348 115.700 -0.112 0.000 2.387 171 S HA -0.197 4.273 4.470 0.001 0.000 0.230 171 S C 1.068 175.603 174.600 -0.109 0.000 1.035 171 S CA 1.950 60.093 58.200 -0.096 0.000 1.014 171 S CB -0.369 62.790 63.200 -0.069 0.000 0.836 171 S HN 0.793 nan 8.310 nan 0.000 0.466 172 N N 1.952 120.582 118.700 -0.116 0.000 2.421 172 N HA 0.023 4.764 4.740 0.001 0.000 0.201 172 N C 0.023 175.427 175.510 -0.176 0.000 1.198 172 N CA 0.358 53.333 53.050 -0.125 0.000 0.838 172 N CB -1.435 36.989 38.487 -0.105 0.000 1.011 172 N HN 0.558 nan 8.380 nan 0.000 0.463 173 N N -0.885 117.694 118.700 -0.201 0.000 2.708 173 N HA -0.193 4.547 4.740 0.001 0.000 0.251 173 N C -0.603 174.721 175.510 -0.309 0.000 1.123 173 N CA 0.947 53.842 53.050 -0.259 0.000 0.739 173 N CB -0.631 37.738 38.487 -0.197 0.000 1.113 173 N HN 0.587 nan 8.380 nan 0.000 0.561 174 K N -0.753 119.487 120.400 -0.266 0.000 2.520 174 K HA 0.523 4.844 4.320 0.001 0.000 0.256 174 K C -0.370 175.992 176.600 -0.397 0.000 1.033 174 K CA -0.125 56.084 56.287 -0.131 0.000 1.007 174 K CB 0.469 32.924 32.500 -0.074 0.000 1.330 174 K HN 0.002 nan 8.250 nan 0.000 0.507 175 Y N -0.214 119.868 120.300 -0.364 0.000 2.609 175 Y HA 0.429 4.980 4.550 0.001 0.000 0.342 175 Y C -0.108 175.285 175.900 -0.844 0.000 1.058 175 Y CA -1.163 56.604 58.100 -0.554 0.000 1.055 175 Y CB 1.744 39.832 38.460 -0.621 0.000 1.292 175 Y HN 0.423 nan 8.280 nan 0.000 0.476 176 M N 1.273 120.711 119.600 -0.270 0.000 2.631 176 M HA 1.040 5.520 4.480 0.001 0.000 0.288 176 M C -1.710 174.731 176.300 0.236 0.000 1.260 176 M CA -0.843 54.453 55.300 -0.005 0.000 0.842 176 M CB 2.942 35.560 32.600 0.030 0.000 1.743 176 M HN 0.782 nan 8.290 nan 0.000 0.461 177 A N 0.935 123.953 122.820 0.330 0.000 2.586 177 A HA 0.833 5.154 4.320 0.001 0.000 0.291 177 A C -1.379 176.293 177.584 0.147 0.000 1.062 177 A CA -0.182 52.006 52.037 0.252 0.000 0.666 177 A CB 1.375 20.553 19.000 0.298 0.000 1.281 177 A HN 1.354 nan 8.150 nan 0.000 0.421 178 S N -0.260 115.473 115.700 0.054 0.000 2.536 178 S HA 0.826 5.297 4.470 0.001 0.000 0.271 178 S C -0.596 173.877 174.600 -0.211 0.000 1.134 178 S CA -0.126 58.026 58.200 -0.081 0.000 0.897 178 S CB 1.526 64.646 63.200 -0.133 0.000 1.094 178 S HN 1.852 nan 8.310 nan 0.000 0.473 179 S N 0.724 116.307 115.700 -0.195 0.000 2.607 179 S HA 0.853 5.323 4.470 0.001 0.000 0.303 179 S C -1.848 172.612 174.600 -0.233 0.000 1.086 179 S CA -0.509 57.655 58.200 -0.061 0.000 0.995 179 S CB 0.651 64.019 63.200 0.280 0.000 1.084 179 S HN 0.633 nan 8.310 nan 0.000 0.507 180 Y N 1.345 121.781 120.300 0.226 0.000 2.477 180 Y HA 0.699 5.249 4.550 -0.000 0.000 0.347 180 Y C -0.663 175.042 175.900 -0.326 0.000 0.981 180 Y CA -0.998 57.108 58.100 0.010 0.000 1.033 180 Y CB 1.732 40.184 38.460 -0.012 0.000 1.245 180 Y HN 0.520 nan 8.280 nan 0.000 0.455 181 L N 2.752 123.743 121.223 -0.386 0.000 2.406 181 L HA 0.691 5.031 4.340 0.001 0.000 0.270 181 L C -0.943 175.748 176.870 -0.299 0.000 0.982 181 L CA -0.159 54.284 54.840 -0.662 0.000 0.843 181 L CB 1.403 42.672 42.059 -1.317 0.000 1.225 181 L HN 0.671 nan 8.230 nan 0.000 0.412 182 T N 5.715 120.152 114.554 -0.196 0.000 2.859 182 T HA 0.814 5.164 4.350 0.001 0.000 0.281 182 T C -0.344 174.308 174.700 -0.080 0.000 1.005 182 T CA -0.451 61.576 62.100 -0.123 0.000 1.025 182 T CB 1.470 70.284 68.868 -0.089 0.000 0.977 182 T HN 0.498 nan 8.240 nan 0.000 0.458 183 L N 1.123 122.315 121.223 -0.051 0.000 2.502 183 L HA 0.651 4.991 4.340 0.001 0.000 0.253 183 L C 0.371 177.250 176.870 0.015 0.000 1.070 183 L CA -1.340 53.515 54.840 0.024 0.000 0.871 183 L CB 2.364 44.490 42.059 0.112 0.000 1.487 183 L HN 0.744 nan 8.230 nan 0.000 0.408 184 T N -2.372 112.219 114.554 0.061 0.000 2.902 184 T HA 0.501 4.851 4.350 0.001 0.000 0.280 184 T C 0.941 175.695 174.700 0.090 0.000 0.992 184 T CA -0.001 62.128 62.100 0.048 0.000 1.015 184 T CB 1.715 70.612 68.868 0.049 0.000 1.044 184 T HN 0.667 nan 8.240 nan 0.000 0.520 185 A N 0.869 123.728 122.820 0.066 0.000 2.070 185 A HA -0.007 4.313 4.320 0.001 0.000 0.220 185 A C 2.441 180.143 177.584 0.196 0.000 1.159 185 A CA 1.084 53.191 52.037 0.117 0.000 0.656 185 A CB -0.705 18.333 19.000 0.063 0.000 0.800 185 A HN 0.780 nan 8.150 nan 0.000 0.453 186 R N -0.435 120.146 120.500 0.135 0.000 2.075 186 R HA 0.024 4.364 4.340 0.001 0.000 0.226 186 R C 2.033 178.406 176.300 0.121 0.000 1.114 186 R CA 1.493 57.656 56.100 0.105 0.000 0.972 186 R CB -0.425 29.914 30.300 0.065 0.000 0.869 186 R HN 0.623 nan 8.270 nan 0.000 0.437 187 E N -0.250 120.049 120.200 0.165 0.000 2.012 187 E HA -0.243 4.108 4.350 0.001 0.000 0.197 187 E C 1.498 178.300 176.600 0.336 0.000 1.007 187 E CA 1.773 58.309 56.400 0.228 0.000 0.816 187 E CB -0.395 29.453 29.700 0.247 0.000 0.762 187 E HN 0.404 nan 8.360 nan 0.000 0.451 188 W N 1.512 122.920 121.300 0.179 0.000 2.290 188 W HA -0.348 4.312 4.660 0.001 0.000 0.318 188 W C 1.625 178.266 176.519 0.203 0.000 1.248 188 W CA 2.144 59.611 57.345 0.204 0.000 1.263 188 W CB -0.314 29.166 29.460 0.034 0.000 1.147 188 W HN 0.168 nan 8.180 nan 0.000 0.494 189 E N -0.189 120.065 120.200 0.090 0.000 2.058 189 E HA -0.239 4.111 4.350 0.001 0.000 0.194 189 E C 2.279 178.790 176.600 -0.148 0.000 0.997 189 E CA 1.593 57.956 56.400 -0.061 0.000 0.801 189 E CB -0.517 29.195 29.700 0.020 0.000 0.746 189 E HN 0.151 nan 8.360 nan 0.000 0.450 190 R N 0.102 120.486 120.500 -0.193 0.000 2.303 190 R HA -0.069 4.271 4.340 0.001 0.000 0.225 190 R C 0.211 176.150 176.300 -0.602 0.000 1.114 190 R CA 0.746 56.600 56.100 -0.411 0.000 1.007 190 R CB -0.087 29.892 30.300 -0.534 0.000 0.861 190 R HN 0.330 nan 8.270 nan 0.000 0.471 191 H N -2.271 116.748 119.070 -0.084 0.000 2.797 191 H HA 0.192 4.749 4.556 0.000 0.000 0.372 191 H C 0.443 175.600 175.328 -0.286 0.000 1.168 191 H CA -0.460 55.468 56.048 -0.200 0.000 1.163 191 H CB 2.123 31.716 29.762 -0.282 0.000 1.778 191 H HN -0.071 nan 8.280 nan 0.000 0.551 192 S N -0.510 115.063 115.700 -0.212 0.000 2.687 192 S HA 0.183 4.653 4.470 0.001 0.000 0.247 192 S C 0.044 174.525 174.600 -0.198 0.000 1.050 192 S CA -0.437 57.652 58.200 -0.186 0.000 1.063 192 S CB 0.524 63.656 63.200 -0.113 0.000 1.039 192 S HN 0.361 nan 8.310 nan 0.000 0.580 193 S N 1.232 116.708 115.700 -0.373 0.000 2.561 193 S HA 0.723 5.194 4.470 0.001 0.000 0.303 193 S C -1.654 172.688 174.600 -0.430 0.000 1.110 193 S CA -0.531 57.527 58.200 -0.236 0.000 1.034 193 S CB 0.904 64.018 63.200 -0.143 0.000 1.010 193 S HN 0.344 nan 8.310 nan 0.000 0.482 194 Y N 0.823 121.172 120.300 0.081 0.000 2.406 194 Y HA 0.685 5.235 4.550 0.001 0.000 0.340 194 Y C 0.205 176.207 175.900 0.169 0.000 0.975 194 Y CA -0.496 57.708 58.100 0.174 0.000 1.056 194 Y CB 2.327 40.958 38.460 0.285 0.000 1.210 194 Y HN 0.656 nan 8.280 nan 0.000 0.448 195 S N 2.104 117.992 115.700 0.313 0.000 2.548 195 S HA 0.546 5.016 4.470 0.001 0.000 0.276 195 S C -1.687 172.870 174.600 -0.071 0.000 1.129 195 S CA -0.540 57.728 58.200 0.113 0.000 0.931 195 S CB 0.984 64.204 63.200 0.033 0.000 1.068 195 S HN 0.815 nan 8.310 nan 0.000 0.480 196 c N 6.581 124.954 118.600 -0.379 0.000 2.293 196 c HA 0.730 5.300 4.570 0.001 0.000 0.323 196 c C -0.506 173.294 174.090 -0.483 0.000 1.240 196 c CA -0.341 55.454 56.329 -0.890 0.000 1.497 196 c CB -0.465 41.343 42.510 -1.170 0.000 2.171 196 c HN 0.895 nan 8.230 nan 0.000 0.465 197 Q N 4.851 124.391 119.800 -0.432 0.000 2.331 197 Q HA 0.739 5.080 4.340 0.001 0.000 0.267 197 Q C -1.610 174.239 176.000 -0.251 0.000 1.006 197 Q CA -0.704 54.946 55.803 -0.255 0.000 0.818 197 Q CB 1.745 30.385 28.738 -0.163 0.000 1.276 197 Q HN 0.504 nan 8.270 nan 0.000 0.450 198 V N 3.137 122.927 119.914 -0.208 0.000 2.384 198 V HA 0.447 4.568 4.120 0.001 0.000 0.287 198 V C 0.073 176.089 176.094 -0.131 0.000 1.020 198 V CA -0.441 61.744 62.300 -0.193 0.000 0.850 198 V CB 1.497 33.189 31.823 -0.219 0.000 0.987 198 V HN 0.980 nan 8.190 nan 0.000 0.436 199 T N 1.318 115.801 114.554 -0.119 0.000 2.824 199 T HA 0.574 4.924 4.350 0.001 0.000 0.280 199 T C -0.703 173.962 174.700 -0.057 0.000 0.995 199 T CA -0.565 61.490 62.100 -0.074 0.000 1.009 199 T CB 1.435 70.256 68.868 -0.078 0.000 0.955 199 T HN 0.780 nan 8.240 nan 0.000 0.452 200 H N 2.203 121.191 119.070 -0.137 0.000 3.096 200 H HA 0.203 4.760 4.556 0.001 0.000 0.335 200 H C -0.407 174.853 175.328 -0.114 0.000 0.990 200 H CA -0.208 55.757 56.048 -0.138 0.000 1.393 200 H CB 1.112 30.793 29.762 -0.135 0.000 1.742 200 H HN 0.988 nan 8.280 nan 0.000 0.501 201 E N 3.495 123.448 120.200 -0.411 0.000 2.269 201 E HA -0.266 4.084 4.350 0.001 0.000 0.223 201 E C 0.961 177.328 176.600 -0.388 0.000 1.244 201 E CA 1.228 57.415 56.400 -0.354 0.000 0.713 201 E CB -1.344 28.141 29.700 -0.358 0.000 1.178 201 E HN 1.173 nan 8.360 nan 0.000 0.370 202 G N 0.050 108.660 108.800 -0.317 0.000 2.417 202 G HA2 -0.324 3.636 3.960 0.001 0.000 0.233 202 G HA3 -0.324 3.636 3.960 0.001 0.000 0.233 202 G C 0.107 174.837 174.900 -0.283 0.000 1.103 202 G CA 0.460 45.362 45.100 -0.330 0.000 0.647 202 G HN 0.490 nan 8.290 nan 0.000 0.512 203 H N 1.876 120.941 119.070 -0.009 0.000 2.690 203 H HA 0.499 5.055 4.556 0.001 0.000 0.314 203 H C -0.110 175.212 175.328 -0.009 0.000 1.069 203 H CA 0.800 56.849 56.048 0.000 0.000 1.436 203 H CB 0.640 30.415 29.762 0.022 0.000 1.462 203 H HN 0.185 nan 8.280 nan 0.000 0.511 204 T N 3.973 118.574 114.554 0.078 0.000 2.749 204 T HA 0.315 4.665 4.350 0.001 0.000 0.287 204 T C 0.379 175.078 174.700 -0.002 0.000 0.970 204 T CA -0.634 61.470 62.100 0.007 0.000 0.980 204 T CB 1.025 69.882 68.868 -0.018 0.000 0.924 204 T HN 0.224 nan 8.240 nan 0.000 0.456 205 V N 3.613 123.506 119.914 -0.035 0.000 2.417 205 V HA 0.450 4.570 4.120 0.001 0.000 0.291 205 V C 0.032 176.074 176.094 -0.087 0.000 1.024 205 V CA -0.728 61.542 62.300 -0.051 0.000 0.861 205 V CB 1.632 33.424 31.823 -0.051 0.000 0.985 205 V HN 0.872 nan 8.190 nan 0.000 0.436 206 E N 4.247 124.400 120.200 -0.079 0.000 2.185 206 E HA 0.486 4.836 4.350 0.001 0.000 0.261 206 E C -1.084 175.464 176.600 -0.087 0.000 0.879 206 E CA -0.856 55.485 56.400 -0.099 0.000 0.756 206 E CB 1.501 31.153 29.700 -0.079 0.000 1.152 206 E HN 0.517 nan 8.360 nan 0.000 0.416 207 K N 1.919 122.251 120.400 -0.114 0.000 2.265 207 K HA 0.406 4.726 4.320 0.001 0.000 0.267 207 K C -1.134 175.423 176.600 -0.071 0.000 0.994 207 K CA -0.227 56.004 56.287 -0.093 0.000 0.860 207 K CB 1.836 34.266 32.500 -0.115 0.000 1.099 207 K HN 0.349 nan 8.250 nan 0.000 0.448 208 S N 2.052 117.738 115.700 -0.022 0.000 2.751 208 S HA 0.791 5.261 4.470 0.001 0.000 0.310 208 S C -1.508 173.135 174.600 0.071 0.000 1.128 208 S CA -0.937 57.282 58.200 0.032 0.000 0.931 208 S CB 1.070 64.281 63.200 0.018 0.000 1.177 208 S HN 0.473 nan 8.310 nan 0.000 0.530 209 L N -1.519 119.782 121.223 0.130 0.000 2.591 209 L HA 0.800 5.140 4.340 0.001 0.000 0.257 209 L C -0.861 176.116 176.870 0.178 0.000 0.935 209 L CA -0.506 54.430 54.840 0.160 0.000 0.873 209 L CB 1.629 43.818 42.059 0.216 0.000 1.397 209 L HN 0.477 nan 8.230 nan 0.000 0.414 210 S N 1.220 116.996 115.700 0.127 0.000 2.451 210 S HA 0.549 5.019 4.470 0.001 0.000 0.301 210 S C 0.572 175.234 174.600 0.103 0.000 1.116 210 S CA -0.590 57.662 58.200 0.086 0.000 1.093 210 S CB 1.417 64.639 63.200 0.037 0.000 1.017 210 S HN 0.908 nan 8.310 nan 0.000 0.482 211 R N 2.673 123.210 120.500 0.061 0.000 2.128 211 R HA 0.372 4.713 4.340 0.001 0.000 0.211 211 R C 0.463 176.757 176.300 -0.010 0.000 1.067 211 R CA 0.871 56.975 56.100 0.007 0.000 1.010 211 R CB 0.080 30.224 30.300 -0.259 0.000 0.922 211 R HN 0.676 nan 8.270 nan 0.000 0.457 212 A N 0.000 122.800 122.820 -0.033 0.000 2.254 212 A HA 0.000 4.320 4.320 0.001 0.000 0.244 212 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 212 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486