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 2c9i_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYPSIKETMR VQLSMEGSVN YHAFKCTGKG EGKPYEGTQS LNITITEGGP DATA SEQUENCE LPFAFDILSH AFXXXIKVFA KYPKEIPDFF KQSLPGGFSW ERVSTYEDGG DATA SEQUENCE VLSATQETSL QGDCIICKVK VLGTNFPANG PVMQKKTCGW EPSTETVIPR DATA SEQUENCE DGGLLLRDTP ALMLADGGHL SCFMETTYKS KKEVKLPELH FHHLRMEKLN DATA SEQUENCE ISDDWKTVEQ HESVVASYSQ VPSKLGHN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.224 176.300 -0.127 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.988 1 M CB 0.000 32.513 32.600 -0.144 0.000 1.302 2 Y N 0.060 120.492 120.300 0.220 0.000 2.352 2 Y HA 0.610 5.162 4.550 0.004 0.000 0.326 2 Y C -2.185 173.763 175.900 0.081 0.000 1.166 2 Y CA -1.634 56.525 58.100 0.098 0.000 1.182 2 Y CB 0.747 39.224 38.460 0.029 0.000 1.216 2 Y HN 0.407 nan 8.280 nan 0.000 0.474 3 P HA -0.062 nan 4.420 nan 0.000 0.262 3 P C 0.335 177.694 177.300 0.099 0.000 1.182 3 P CA 1.173 64.333 63.100 0.101 0.000 0.761 3 P CB 0.559 32.300 31.700 0.068 0.000 0.795 4 S N 1.177 116.927 115.700 0.082 0.000 3.257 4 S HA -0.174 4.298 4.470 0.004 0.000 0.300 4 S C 0.265 174.913 174.600 0.079 0.000 1.275 4 S CA 0.654 58.896 58.200 0.070 0.000 1.023 4 S CB -2.270 60.958 63.200 0.047 0.000 1.180 4 S HN 0.362 nan 8.310 nan 0.000 0.660 5 I N 2.062 122.705 120.570 0.122 0.000 2.297 5 I HA 0.441 4.613 4.170 0.004 0.000 0.291 5 I C 0.758 177.017 176.117 0.237 0.000 1.033 5 I CA -0.371 60.998 61.300 0.116 0.000 1.253 5 I CB 0.851 38.883 38.000 0.052 0.000 1.396 5 I HN 0.264 nan 8.210 nan 0.000 0.476 6 K N 3.696 124.203 120.400 0.178 0.000 2.106 6 K HA 0.177 4.500 4.320 0.004 0.000 0.246 6 K C 1.004 177.767 176.600 0.272 0.000 0.987 6 K CA -0.530 55.879 56.287 0.203 0.000 0.904 6 K CB 1.628 34.207 32.500 0.131 0.000 1.071 6 K HN 0.452 nan 8.250 nan 0.000 0.453 7 E N 0.641 120.986 120.200 0.241 0.000 2.097 7 E HA -0.137 4.215 4.350 0.004 0.000 0.196 7 E C -0.391 176.341 176.600 0.220 0.000 1.000 7 E CA 1.538 58.084 56.400 0.245 0.000 0.804 7 E CB 0.191 29.975 29.700 0.140 0.000 0.740 7 E HN 0.479 nan 8.360 nan 0.000 0.454 8 T N 0.784 115.443 114.554 0.175 0.000 2.841 8 T HA 0.561 4.913 4.350 0.004 0.000 0.285 8 T C -0.424 174.379 174.700 0.172 0.000 0.991 8 T CA -0.605 61.598 62.100 0.171 0.000 0.966 8 T CB 1.366 70.307 68.868 0.121 0.000 0.962 8 T HN 0.049 nan 8.240 nan 0.000 0.438 9 M N 2.428 122.168 119.600 0.233 0.000 2.457 9 M HA 0.497 4.979 4.480 0.004 0.000 0.300 9 M C -0.217 176.235 176.300 0.253 0.000 1.141 9 M CA -0.844 54.589 55.300 0.220 0.000 0.901 9 M CB 2.926 35.639 32.600 0.188 0.000 1.687 9 M HN 0.342 nan 8.290 nan 0.000 0.449 10 R N 0.714 121.320 120.500 0.176 0.000 2.549 10 R HA 0.775 5.117 4.340 0.004 0.000 0.267 10 R C -1.024 175.381 176.300 0.175 0.000 1.045 10 R CA -0.777 55.410 56.100 0.145 0.000 1.115 10 R CB 1.445 31.801 30.300 0.094 0.000 1.121 10 R HN 0.429 nan 8.270 nan 0.000 0.543 11 V N 1.511 121.510 119.914 0.142 0.000 2.531 11 V HA 0.229 4.351 4.120 0.004 0.000 0.301 11 V C -0.647 175.512 176.094 0.108 0.000 1.034 11 V CA -0.718 61.673 62.300 0.152 0.000 0.865 11 V CB 1.617 33.547 31.823 0.179 0.000 0.995 11 V HN 0.667 nan 8.190 nan 0.000 0.424 12 Q N 4.723 124.584 119.800 0.101 0.000 2.341 12 Q HA 0.725 5.067 4.340 0.004 0.000 0.268 12 Q C -1.876 174.181 176.000 0.095 0.000 1.013 12 Q CA -0.503 55.350 55.803 0.084 0.000 0.798 12 Q CB 2.095 30.870 28.738 0.063 0.000 1.253 12 Q HN 0.774 nan 8.270 nan 0.000 0.457 13 L N 3.063 124.356 121.223 0.116 0.000 2.381 13 L HA 0.659 5.001 4.340 0.004 0.000 0.268 13 L C -1.301 175.653 176.870 0.140 0.000 0.997 13 L CA -0.351 54.575 54.840 0.143 0.000 0.818 13 L CB 2.297 44.492 42.059 0.226 0.000 1.310 13 L HN 0.805 nan 8.230 nan 0.000 0.416 14 S N 4.884 120.649 115.700 0.107 0.000 2.557 14 S HA 0.710 5.182 4.470 0.004 0.000 0.291 14 S C -0.803 173.838 174.600 0.068 0.000 1.116 14 S CA -0.783 57.474 58.200 0.095 0.000 0.992 14 S CB 1.794 65.023 63.200 0.048 0.000 1.028 14 S HN 0.750 nan 8.310 nan 0.000 0.484 15 M N 3.184 122.843 119.600 0.098 0.000 2.393 15 M HA 0.515 4.998 4.480 0.004 0.000 0.299 15 M C -1.479 174.816 176.300 -0.008 0.000 1.103 15 M CA -0.252 55.066 55.300 0.031 0.000 0.910 15 M CB 1.947 34.577 32.600 0.049 0.000 1.659 15 M HN 1.010 nan 8.290 nan 0.000 0.445 16 E N 3.529 123.650 120.200 -0.132 0.000 2.343 16 E HA 0.933 5.285 4.350 0.004 0.000 0.270 16 E C -0.780 175.555 176.600 -0.442 0.000 0.895 16 E CA -0.996 55.249 56.400 -0.260 0.000 0.767 16 E CB 2.702 32.302 29.700 -0.166 0.000 1.248 16 E HN 0.887 nan 8.360 nan 0.000 0.440 17 G N 0.514 108.883 108.800 -0.719 0.000 2.333 17 G HA2 0.407 4.369 3.960 0.004 0.000 0.288 17 G HA3 0.407 4.369 3.960 0.004 0.000 0.288 17 G C -1.364 173.122 174.900 -0.690 0.000 1.286 17 G CA -0.251 44.466 45.100 -0.639 0.000 0.865 17 G HN 1.124 nan 8.290 nan 0.000 0.506 18 S N -1.795 113.760 115.700 -0.242 0.000 2.541 18 S HA 0.786 5.258 4.470 0.004 0.000 0.271 18 S C -1.427 173.261 174.600 0.148 0.000 1.133 18 S CA -0.677 57.570 58.200 0.078 0.000 0.876 18 S CB 2.006 65.223 63.200 0.027 0.000 1.105 18 S HN 1.535 nan 8.310 nan 0.000 0.470 19 V N 2.394 122.389 119.914 0.134 0.000 2.577 19 V HA 0.528 4.650 4.120 0.004 0.000 0.303 19 V C 0.116 176.147 176.094 -0.105 0.000 1.042 19 V CA -0.834 61.336 62.300 -0.215 0.000 0.872 19 V CB 1.221 32.428 31.823 -1.028 0.000 0.998 19 V HN 1.140 nan 8.190 nan 0.000 0.423 20 N N 4.508 123.135 118.700 -0.123 0.000 2.667 20 N HA -0.245 4.498 4.740 0.004 0.000 0.263 20 N C 0.042 175.554 175.510 0.003 0.000 1.038 20 N CA 1.099 54.054 53.050 -0.158 0.000 0.749 20 N CB -0.630 37.858 38.487 0.002 0.000 0.892 20 N HN 0.981 nan 8.380 nan 0.000 0.546 21 Y N -4.348 116.027 120.300 0.126 0.000 4.784 21 Y HA -0.344 4.207 4.550 0.002 0.000 0.278 21 Y C 0.795 176.797 175.900 0.169 0.000 0.980 21 Y CA 1.423 59.597 58.100 0.123 0.000 1.845 21 Y CB -1.375 37.148 38.460 0.106 0.000 1.177 21 Y HN 0.617 nan 8.280 nan 0.000 0.460 22 H N 1.566 120.794 119.070 0.263 0.000 2.705 22 H HA 0.699 5.257 4.556 0.003 0.000 0.291 22 H C -0.008 175.534 175.328 0.357 0.000 1.085 22 H CA 0.324 56.551 56.048 0.299 0.000 1.357 22 H CB 0.991 30.964 29.762 0.350 0.000 1.419 22 H HN 0.334 nan 8.280 nan 0.000 0.462 23 A N 5.498 128.272 122.820 -0.077 0.000 2.340 23 A HA 0.520 4.842 4.320 0.004 0.000 0.268 23 A C -0.882 176.745 177.584 0.072 0.000 1.100 23 A CA -0.360 51.669 52.037 -0.015 0.000 0.803 23 A CB -0.025 18.930 19.000 -0.075 0.000 1.043 23 A HN 0.697 nan 8.150 nan 0.000 0.488 24 F N -0.896 119.093 119.950 0.065 0.000 2.686 24 F HA 0.803 5.332 4.527 0.003 0.000 0.311 24 F C -0.881 174.990 175.800 0.119 0.000 1.128 24 F CA -1.086 56.995 58.000 0.135 0.000 0.946 24 F CB 1.578 40.757 39.000 0.297 0.000 1.336 24 F HN 0.449 nan 8.300 nan 0.000 0.457 25 K N 1.518 122.093 120.400 0.293 0.000 2.464 25 K HA 0.747 5.069 4.320 0.004 0.000 0.253 25 K C -1.935 174.869 176.600 0.340 0.000 0.933 25 K CA -0.659 55.745 56.287 0.195 0.000 0.801 25 K CB 2.373 34.928 32.500 0.092 0.000 1.271 25 K HN 0.867 nan 8.250 nan 0.000 0.430 26 C N 1.073 120.575 119.300 0.337 0.000 2.802 26 C HA 0.678 5.141 4.460 0.004 0.000 0.307 26 C C -0.325 174.846 174.990 0.301 0.000 1.222 26 C CA -0.627 58.628 59.018 0.395 0.000 1.580 26 C CB 1.827 29.965 27.740 0.664 0.000 2.119 26 C HN 0.915 nan 8.230 nan 0.000 0.479 27 T N -0.418 114.288 114.554 0.254 0.000 2.893 27 T HA 0.843 5.195 4.350 0.004 0.000 0.291 27 T C -0.461 174.344 174.700 0.175 0.000 1.028 27 T CA -0.441 61.775 62.100 0.192 0.000 0.995 27 T CB 1.955 70.895 68.868 0.120 0.000 1.051 27 T HN 1.177 nan 8.240 nan 0.000 0.470 28 G N 0.730 109.628 108.800 0.163 0.000 2.707 28 G HA2 0.581 4.543 3.960 0.004 0.000 0.299 28 G HA3 0.581 4.543 3.960 0.004 0.000 0.299 28 G C -1.510 173.442 174.900 0.087 0.000 1.442 28 G CA -0.921 44.250 45.100 0.119 0.000 1.009 28 G HN 0.722 nan 8.290 nan 0.000 0.515 29 K N 1.360 121.788 120.400 0.047 0.000 2.426 29 K HA 0.846 5.168 4.320 0.004 0.000 0.254 29 K C 0.181 176.793 176.600 0.019 0.000 0.936 29 K CA -0.076 56.235 56.287 0.040 0.000 0.801 29 K CB 1.783 34.301 32.500 0.031 0.000 1.139 29 K HN 0.994 nan 8.250 nan 0.000 0.424 30 G N 1.807 110.621 108.800 0.024 0.000 2.570 30 G HA2 0.566 4.528 3.960 0.004 0.000 0.310 30 G HA3 0.566 4.528 3.960 0.004 0.000 0.310 30 G C -1.641 173.260 174.900 0.000 0.000 1.266 30 G CA -0.461 44.636 45.100 -0.004 0.000 0.825 30 G HN 0.661 nan 8.290 nan 0.000 0.483 31 E N -1.341 118.827 120.200 -0.053 0.000 2.442 31 E HA 0.719 5.071 4.350 0.004 0.000 0.278 31 E C -0.359 176.106 176.600 -0.225 0.000 1.082 31 E CA -0.171 56.201 56.400 -0.047 0.000 0.861 31 E CB 1.209 30.923 29.700 0.023 0.000 1.462 31 E HN 1.998 nan 8.360 nan 0.000 0.458 32 G N -0.127 108.573 108.800 -0.167 0.000 2.488 32 G HA2 0.469 4.431 3.960 0.004 0.000 0.301 32 G HA3 0.469 4.431 3.960 0.004 0.000 0.301 32 G C -1.607 173.407 174.900 0.189 0.000 1.339 32 G CA -0.890 44.056 45.100 -0.256 0.000 0.803 32 G HN 0.283 nan 8.290 nan 0.000 0.482 33 K N 1.199 121.739 120.400 0.235 0.000 2.414 33 K HA 0.345 4.667 4.320 0.004 0.000 0.251 33 K C -2.192 174.641 176.600 0.388 0.000 1.037 33 K CA -1.822 54.649 56.287 0.306 0.000 0.980 33 K CB 2.387 35.007 32.500 0.202 0.000 1.280 33 K HN 0.042 nan 8.250 nan 0.000 0.451 34 P HA -0.160 nan 4.420 nan 0.000 0.215 34 P C 0.849 178.102 177.300 -0.078 0.000 1.157 34 P CA 1.462 64.537 63.100 -0.043 0.000 0.874 34 P CB 0.035 31.501 31.700 -0.390 0.000 0.790 35 Y N -0.494 119.882 120.300 0.126 0.000 2.395 35 Y HA -0.039 4.513 4.550 0.004 0.000 0.293 35 Y C 2.247 178.216 175.900 0.114 0.000 1.123 35 Y CA 0.888 59.059 58.100 0.120 0.000 1.227 35 Y CB -0.666 37.859 38.460 0.108 0.000 1.012 35 Y HN 0.063 nan 8.280 nan 0.000 0.552 36 E N -0.825 119.525 120.200 0.249 0.000 2.299 36 E HA 0.069 4.421 4.350 0.004 0.000 0.193 36 E C 1.521 178.201 176.600 0.133 0.000 0.998 36 E CA 0.555 57.058 56.400 0.172 0.000 0.851 36 E CB -0.004 29.788 29.700 0.153 0.000 0.795 36 E HN 0.480 nan 8.360 nan 0.000 0.492 37 G N 2.260 111.148 108.800 0.148 0.000 2.149 37 G HA2 -0.260 3.702 3.960 0.004 0.000 0.235 37 G HA3 -0.260 3.702 3.960 0.004 0.000 0.235 37 G C 0.241 175.187 174.900 0.076 0.000 1.018 37 G CA 0.563 45.728 45.100 0.109 0.000 0.728 37 G HN 0.318 nan 8.290 nan 0.000 0.508 38 T N -2.327 112.279 114.554 0.087 0.000 2.863 38 T HA 0.786 5.138 4.350 0.004 0.000 0.285 38 T C -0.561 174.037 174.700 -0.169 0.000 1.009 38 T CA 0.074 62.164 62.100 -0.016 0.000 0.989 38 T CB 2.419 71.347 68.868 0.101 0.000 1.004 38 T HN 1.282 nan 8.240 nan 0.000 0.455 39 Q N 0.429 120.024 119.800 -0.343 0.000 2.435 39 Q HA 0.706 5.048 4.340 0.004 0.000 0.282 39 Q C -1.477 174.355 176.000 -0.280 0.000 1.020 39 Q CA -1.035 54.461 55.803 -0.512 0.000 0.820 39 Q CB 1.904 30.071 28.738 -0.952 0.000 1.436 39 Q HN 0.643 nan 8.270 nan 0.000 0.395 40 S N 1.263 116.844 115.700 -0.199 0.000 2.542 40 S HA 0.817 5.289 4.470 0.004 0.000 0.293 40 S C -1.837 172.711 174.600 -0.086 0.000 1.089 40 S CA -0.626 57.534 58.200 -0.066 0.000 0.961 40 S CB 1.541 64.741 63.200 0.000 0.000 1.062 40 S HN 0.581 nan 8.310 nan 0.000 0.483 41 L N 4.186 125.378 121.223 -0.053 0.000 2.482 41 L HA 0.554 4.896 4.340 0.004 0.000 0.269 41 L C -1.423 175.405 176.870 -0.070 0.000 0.967 41 L CA -0.303 54.509 54.840 -0.047 0.000 0.851 41 L CB 1.943 43.988 42.059 -0.023 0.000 1.242 41 L HN 0.665 nan 8.230 nan 0.000 0.404 42 N N 6.395 125.059 118.700 -0.059 0.000 2.437 42 N HA 0.436 5.178 4.740 0.004 0.000 0.243 42 N C -0.827 174.630 175.510 -0.088 0.000 1.041 42 N CA -0.000 53.002 53.050 -0.079 0.000 0.940 42 N CB 1.251 39.704 38.487 -0.055 0.000 1.133 42 N HN 0.502 nan 8.380 nan 0.000 0.506 43 I N 0.755 121.233 120.570 -0.153 0.000 2.377 43 I HA 0.213 4.385 4.170 0.004 0.000 0.293 43 I C 0.761 176.811 176.117 -0.113 0.000 0.987 43 I CA -0.498 60.703 61.300 -0.165 0.000 1.185 43 I CB 1.868 39.639 38.000 -0.382 0.000 1.341 43 I HN 0.216 nan 8.210 nan 0.000 0.455 44 T N 6.748 121.293 114.554 -0.015 0.000 2.841 44 T HA 0.598 4.950 4.350 0.004 0.000 0.283 44 T C -0.531 174.226 174.700 0.096 0.000 1.000 44 T CA -0.552 61.554 62.100 0.010 0.000 0.977 44 T CB 0.736 69.612 68.868 0.013 0.000 0.979 44 T HN 0.352 nan 8.240 nan 0.000 0.446 45 I N 5.649 126.277 120.570 0.096 0.000 2.308 45 I HA 0.182 4.354 4.170 0.004 0.000 0.293 45 I C 1.924 178.127 176.117 0.143 0.000 1.078 45 I CA -0.447 60.956 61.300 0.172 0.000 1.292 45 I CB 1.194 39.291 38.000 0.162 0.000 1.423 45 I HN 0.872 nan 8.210 nan 0.000 0.493 46 T N 1.579 116.228 114.554 0.158 0.000 2.894 46 T HA 0.121 4.473 4.350 0.004 0.000 0.258 46 T C 0.648 175.418 174.700 0.117 0.000 1.043 46 T CA 0.499 62.669 62.100 0.117 0.000 1.141 46 T CB 0.037 68.967 68.868 0.104 0.000 0.873 46 T HN 0.520 nan 8.240 nan 0.000 0.449 47 E N -0.252 120.041 120.200 0.154 0.000 2.266 47 E HA 0.540 4.892 4.350 0.004 0.000 0.268 47 E C 0.117 176.847 176.600 0.217 0.000 0.879 47 E CA -0.539 55.946 56.400 0.143 0.000 0.762 47 E CB 1.906 31.666 29.700 0.100 0.000 1.199 47 E HN 0.332 nan 8.360 nan 0.000 0.422 48 G N 1.758 110.673 108.800 0.193 0.000 2.168 48 G HA2 -0.152 3.810 3.960 0.004 0.000 0.197 48 G HA3 -0.152 3.810 3.960 0.004 0.000 0.197 48 G C 0.747 175.831 174.900 0.307 0.000 0.997 48 G CA -0.006 45.278 45.100 0.307 0.000 0.658 48 G HN 1.152 nan 8.290 nan 0.000 0.513 49 G N 0.463 109.371 108.800 0.180 0.000 2.632 49 G HA2 -0.131 3.831 3.960 0.004 0.000 0.322 49 G HA3 -0.131 3.831 3.960 0.004 0.000 0.322 49 G C -1.498 173.449 174.900 0.077 0.000 1.326 49 G CA 0.780 45.949 45.100 0.115 0.000 0.986 49 G HN 1.106 nan 8.290 nan 0.000 0.541 50 P HA 0.462 nan 4.420 nan 0.000 0.276 50 P C -0.143 177.064 177.300 -0.155 0.000 1.264 50 P CA -0.661 62.414 63.100 -0.042 0.000 0.769 50 P CB 0.711 32.357 31.700 -0.090 0.000 0.840 51 L N 7.630 128.710 121.223 -0.238 0.000 2.513 51 L HA 0.066 4.408 4.340 0.004 0.000 0.272 51 L C -0.977 175.545 176.870 -0.580 0.000 1.187 51 L CA -0.806 53.684 54.840 -0.583 0.000 0.895 51 L CB -0.363 41.161 42.059 -0.892 0.000 1.147 51 L HN 0.379 nan 8.230 nan 0.000 0.483 52 P HA -0.027 nan 4.420 nan 0.000 0.245 52 P C -0.357 176.841 177.300 -0.170 0.000 1.212 52 P CA 0.481 63.387 63.100 -0.323 0.000 0.774 52 P CB -0.057 31.486 31.700 -0.261 0.000 0.999 53 F N -1.389 118.442 119.950 -0.198 0.000 2.594 53 F HA 0.820 5.350 4.527 0.005 0.000 0.335 53 F C -0.120 175.606 175.800 -0.125 0.000 1.058 53 F CA -2.390 55.498 58.000 -0.188 0.000 0.981 53 F CB 0.259 39.097 39.000 -0.270 0.000 1.289 53 F HN -0.231 nan 8.300 nan 0.000 0.490 54 A N 1.635 124.523 122.820 0.113 0.000 2.491 54 A HA 0.157 4.479 4.320 0.004 0.000 0.261 54 A C 0.621 178.324 177.584 0.197 0.000 1.101 54 A CA -0.302 51.793 52.037 0.097 0.000 0.772 54 A CB -0.789 18.234 19.000 0.039 0.000 1.043 54 A HN 0.973 nan 8.150 nan 0.000 0.501 55 F N 2.174 122.138 119.950 0.024 0.000 2.202 55 F HA -0.212 4.318 4.527 0.004 0.000 0.301 55 F C 1.537 177.456 175.800 0.198 0.000 1.082 55 F CA 2.265 60.307 58.000 0.070 0.000 1.313 55 F CB 0.098 39.108 39.000 0.017 0.000 1.024 55 F HN 0.699 nan 8.300 nan 0.000 0.495 56 D N 1.055 121.589 120.400 0.223 0.000 2.203 56 D HA -0.242 4.400 4.640 0.004 0.000 0.199 56 D C 2.176 178.725 176.300 0.414 0.000 0.997 56 D CA 1.958 56.119 54.000 0.268 0.000 0.863 56 D CB -0.575 40.272 40.800 0.079 0.000 0.928 56 D HN 0.626 nan 8.370 nan 0.000 0.458 57 I N -2.370 118.361 120.570 0.269 0.000 3.176 57 I HA -0.058 4.114 4.170 0.004 0.000 0.275 57 I C 1.617 177.861 176.117 0.211 0.000 1.298 57 I CA 0.694 62.202 61.300 0.347 0.000 1.445 57 I CB -0.179 37.867 38.000 0.075 0.000 1.075 57 I HN -0.105 nan 8.210 nan 0.000 0.482 58 L N -0.295 120.941 121.223 0.022 0.000 2.556 58 L HA 0.184 4.526 4.340 0.004 0.000 0.226 58 L C 2.395 179.261 176.870 -0.006 0.000 1.089 58 L CA 0.068 54.866 54.840 -0.069 0.000 0.864 58 L CB -0.246 41.700 42.059 -0.190 0.000 1.067 58 L HN 0.104 nan 8.230 nan 0.000 0.477 59 S N -0.313 115.399 115.700 0.020 0.000 2.383 59 S HA -0.212 4.260 4.470 0.004 0.000 0.229 59 S C 1.778 176.389 174.600 0.018 0.000 1.030 59 S CA 1.544 59.806 58.200 0.103 0.000 1.002 59 S CB -0.305 62.933 63.200 0.063 0.000 0.829 59 S HN 0.540 nan 8.310 nan 0.000 0.467 60 H N 0.605 119.653 119.070 -0.036 0.000 2.423 60 H HA 0.120 4.678 4.556 0.004 0.000 0.297 60 H C 2.243 177.544 175.328 -0.046 0.000 1.075 60 H CA 1.030 56.995 56.048 -0.137 0.000 1.342 60 H CB -0.094 29.505 29.762 -0.272 0.000 1.395 60 H HN 0.427 nan 8.280 nan 0.000 0.530 61 A N 0.577 123.490 122.820 0.154 0.000 2.014 61 A HA 0.007 4.329 4.320 0.004 0.000 0.218 61 A C 0.569 178.262 177.584 0.182 0.000 1.163 61 A CA 0.391 52.580 52.037 0.253 0.000 0.652 61 A CB -0.313 18.744 19.000 0.095 0.000 0.808 61 A HN 0.114 nan 8.150 nan 0.000 0.449 67 K N 1.926 122.291 120.400 -0.058 0.000 2.555 67 K HA 0.096 4.418 4.320 0.004 0.000 0.193 67 K C 1.653 178.016 176.600 -0.396 0.000 1.032 67 K CA 0.493 56.486 56.287 -0.489 0.000 1.004 67 K CB 0.224 31.843 32.500 -1.469 0.000 0.804 67 K HN 0.470 nan 8.250 nan 0.000 0.496 68 V N 0.464 120.282 119.914 -0.159 0.000 2.392 68 V HA -0.181 3.941 4.120 0.004 0.000 0.249 68 V C 1.066 176.914 176.094 -0.410 0.000 1.059 68 V CA 1.316 63.450 62.300 -0.278 0.000 1.051 68 V CB -0.635 30.943 31.823 -0.410 0.000 0.658 68 V HN 0.136 nan 8.190 nan 0.000 0.455 69 F N 1.210 121.126 119.950 -0.057 0.000 2.605 69 F HA 0.604 5.133 4.527 0.003 0.000 0.352 69 F C 0.431 176.178 175.800 -0.088 0.000 1.236 69 F CA 0.148 58.111 58.000 -0.063 0.000 1.267 69 F CB -0.212 38.760 39.000 -0.046 0.000 1.632 69 F HN 0.044 nan 8.300 nan 0.000 0.639 70 A N 2.354 125.199 122.820 0.043 0.000 2.427 70 A HA 0.499 4.822 4.320 0.004 0.000 0.298 70 A C -0.724 176.915 177.584 0.093 0.000 1.036 70 A CA -1.050 50.990 52.037 0.006 0.000 0.701 70 A CB 1.166 20.147 19.000 -0.032 0.000 1.250 70 A HN 0.424 nan 8.150 nan 0.000 0.412 71 K N 2.298 122.707 120.400 0.015 0.000 2.315 71 K HA 0.358 4.680 4.320 0.004 0.000 0.291 71 K C -1.608 174.989 176.600 -0.005 0.000 1.074 71 K CA 0.226 56.549 56.287 0.060 0.000 0.936 71 K CB 0.008 32.532 32.500 0.040 0.000 1.049 71 K HN 0.628 nan 8.250 nan 0.000 0.471 72 Y N 5.011 125.330 120.300 0.031 0.000 2.341 72 Y HA 0.291 4.843 4.550 0.003 0.000 0.337 72 Y C -1.648 174.276 175.900 0.040 0.000 1.014 72 Y CA -2.062 56.045 58.100 0.011 0.000 1.111 72 Y CB 1.161 39.625 38.460 0.008 0.000 1.194 72 Y HN 0.619 nan 8.280 nan 0.000 0.462 73 P HA 0.040 nan 4.420 nan 0.000 0.274 73 P C 0.512 177.888 177.300 0.125 0.000 1.231 73 P CA -0.441 62.711 63.100 0.087 0.000 0.790 73 P CB 1.287 32.996 31.700 0.015 0.000 0.951 74 K N 2.166 122.628 120.400 0.104 0.000 2.113 74 K HA -0.170 4.152 4.320 0.004 0.000 0.208 74 K C 1.278 177.928 176.600 0.083 0.000 1.047 74 K CA 1.673 58.015 56.287 0.092 0.000 0.928 74 K CB -0.041 32.493 32.500 0.057 0.000 0.716 74 K HN 0.556 nan 8.250 nan 0.000 0.446 75 E N 0.429 120.676 120.200 0.079 0.000 2.511 75 E HA -0.025 4.327 4.350 0.004 0.000 0.196 75 E C 0.553 177.203 176.600 0.082 0.000 1.066 75 E CA 0.230 56.685 56.400 0.091 0.000 0.871 75 E CB -0.104 29.672 29.700 0.126 0.000 0.863 75 E HN 0.327 nan 8.360 nan 0.000 0.520 76 I N 2.603 123.193 120.570 0.032 0.000 2.389 76 I HA 0.250 4.422 4.170 0.004 0.000 0.288 76 I C -2.457 173.685 176.117 0.042 0.000 0.999 76 I CA -2.788 58.491 61.300 -0.035 0.000 1.129 76 I CB 1.794 39.623 38.000 -0.286 0.000 1.288 76 I HN -0.304 nan 8.210 nan 0.000 0.444 77 P HA -0.029 nan 4.420 nan 0.000 0.263 77 P C -0.701 176.453 177.300 -0.243 0.000 1.195 77 P CA -0.034 63.058 63.100 -0.014 0.000 0.762 77 P CB 0.431 32.133 31.700 0.003 0.000 0.799 78 D N 3.212 123.357 120.400 -0.425 0.000 2.422 78 D HA 0.032 4.674 4.640 0.004 0.000 0.227 78 D C 0.740 176.563 176.300 -0.795 0.000 1.190 78 D CA -0.375 53.021 54.000 -1.007 0.000 0.905 78 D CB -0.143 39.980 40.800 -1.129 0.000 1.034 78 D HN 0.220 nan 8.370 nan 0.000 0.507 79 F N 3.542 122.957 119.950 -0.892 0.000 2.126 79 F HA -0.209 4.320 4.527 0.004 0.000 0.299 79 F C 1.200 176.456 175.800 -0.908 0.000 1.096 79 F CA 1.607 59.080 58.000 -0.878 0.000 1.255 79 F CB -0.109 38.250 39.000 -1.068 0.000 0.997 79 F HN 0.297 nan 8.300 nan 0.000 0.479 80 F N 0.366 120.015 119.950 -0.502 0.000 2.163 80 F HA -0.028 4.501 4.527 0.003 0.000 0.297 80 F C 2.294 177.764 175.800 -0.550 0.000 1.094 80 F CA 1.083 58.707 58.000 -0.626 0.000 1.290 80 F CB -0.768 37.999 39.000 -0.389 0.000 1.017 80 F HN -0.227 nan 8.300 nan 0.000 0.483 81 K N 0.203 120.333 120.400 -0.449 0.000 2.155 81 K HA -0.145 4.177 4.320 0.004 0.000 0.203 81 K C 2.038 178.374 176.600 -0.441 0.000 1.052 81 K CA 1.028 57.019 56.287 -0.492 0.000 0.948 81 K CB -0.261 31.777 32.500 -0.769 0.000 0.728 81 K HN 0.368 nan 8.250 nan 0.000 0.448 82 Q N 0.036 119.493 119.800 -0.572 0.000 2.124 82 Q HA -0.082 4.260 4.340 0.004 0.000 0.202 82 Q C 1.833 177.648 176.000 -0.309 0.000 0.977 82 Q CA 1.467 57.061 55.803 -0.348 0.000 0.850 82 Q CB 0.166 28.677 28.738 -0.380 0.000 0.901 82 Q HN 0.172 nan 8.270 nan 0.000 0.429 83 S N 0.482 115.907 115.700 -0.459 0.000 2.501 83 S HA 0.055 4.527 4.470 0.004 0.000 0.220 83 S C 1.707 176.336 174.600 0.048 0.000 0.997 83 S CA -0.045 57.955 58.200 -0.333 0.000 0.919 83 S CB 0.114 62.882 63.200 -0.719 0.000 0.778 83 S HN 0.302 nan 8.310 nan 0.000 0.523 84 L N 2.041 123.319 121.223 0.092 0.000 1.989 84 L HA -0.093 4.249 4.340 0.004 0.000 0.211 84 L C -1.001 175.922 176.870 0.088 0.000 1.071 84 L CA 1.813 56.775 54.840 0.204 0.000 0.749 84 L CB -1.396 40.734 42.059 0.118 0.000 0.890 84 L HN 0.211 nan 8.230 nan 0.000 0.431 85 P HA -0.125 nan 4.420 nan 0.000 0.215 85 P C 1.306 178.619 177.300 0.021 0.000 1.153 85 P CA 1.684 64.798 63.100 0.023 0.000 0.853 85 P CB -0.206 31.503 31.700 0.015 0.000 0.788 86 G N -1.841 106.971 108.800 0.021 0.000 2.623 86 G HA2 0.355 4.317 3.960 0.004 0.000 0.214 86 G HA3 0.355 4.317 3.960 0.004 0.000 0.214 86 G C 0.580 175.501 174.900 0.036 0.000 1.138 86 G CA 0.481 45.593 45.100 0.019 0.000 0.794 86 G HN 0.608 nan 8.290 nan 0.000 0.535 87 G N -0.889 107.953 108.800 0.070 0.000 2.675 87 G HA2 0.368 4.330 3.960 0.004 0.000 0.686 87 G HA3 0.368 4.330 3.960 0.004 0.000 0.686 87 G C -0.488 174.523 174.900 0.186 0.000 1.215 87 G CA -0.369 44.767 45.100 0.061 0.000 0.777 87 G HN 1.354 nan 8.290 nan 0.000 0.638 88 F N -1.409 118.574 119.950 0.055 0.000 2.711 88 F HA 0.913 5.442 4.527 0.003 0.000 0.313 88 F C -0.260 175.624 175.800 0.140 0.000 1.141 88 F CA -0.879 57.192 58.000 0.119 0.000 0.941 88 F CB 1.284 40.396 39.000 0.186 0.000 1.349 88 F HN 0.792 nan 8.300 nan 0.000 0.464 89 S N 1.150 117.056 115.700 0.343 0.000 2.548 89 S HA 0.628 5.101 4.470 0.004 0.000 0.286 89 S C -1.798 172.990 174.600 0.314 0.000 1.098 89 S CA -0.694 57.583 58.200 0.129 0.000 0.930 89 S CB 1.703 64.908 63.200 0.007 0.000 1.070 89 S HN 0.890 nan 8.310 nan 0.000 0.480 90 W N 1.253 122.570 121.300 0.027 0.000 2.936 90 W HA 0.765 5.427 4.660 0.003 0.000 0.338 90 W C -1.269 175.144 176.519 -0.178 0.000 1.121 90 W CA -0.685 56.536 57.345 -0.207 0.000 1.209 90 W CB 0.775 29.929 29.460 -0.510 0.000 1.420 90 W HN 0.538 nan 8.180 nan 0.000 0.516 91 E N 2.211 122.507 120.200 0.161 0.000 2.293 91 E HA 0.515 4.867 4.350 0.004 0.000 0.270 91 E C -1.329 175.394 176.600 0.204 0.000 0.879 91 E CA -1.079 55.387 56.400 0.110 0.000 0.756 91 E CB 3.721 33.419 29.700 -0.003 0.000 1.208 91 E HN 0.425 nan 8.360 nan 0.000 0.428 92 R N 1.599 122.229 120.500 0.217 0.000 2.651 92 R HA 0.515 4.857 4.340 0.004 0.000 0.278 92 R C -1.808 174.550 176.300 0.096 0.000 1.010 92 R CA -0.574 55.621 56.100 0.158 0.000 0.896 92 R CB 1.810 32.247 30.300 0.228 0.000 1.211 92 R HN 0.297 nan 8.270 nan 0.000 0.456 93 V N 2.394 122.337 119.914 0.047 0.000 2.409 93 V HA 0.428 4.550 4.120 0.004 0.000 0.291 93 V C -0.572 175.539 176.094 0.028 0.000 1.020 93 V CA -0.722 61.605 62.300 0.044 0.000 0.848 93 V CB 1.798 33.635 31.823 0.025 0.000 0.990 93 V HN 0.747 nan 8.190 nan 0.000 0.430 94 S N 2.863 118.597 115.700 0.058 0.000 2.474 94 S HA 0.538 5.010 4.470 0.004 0.000 0.321 94 S C 0.044 174.666 174.600 0.037 0.000 1.080 94 S CA -0.497 57.709 58.200 0.011 0.000 1.106 94 S CB 1.306 64.535 63.200 0.047 0.000 0.984 94 S HN 0.786 nan 8.310 nan 0.000 0.464 95 T N 3.862 118.402 114.554 -0.024 0.000 2.821 95 T HA 0.371 4.724 4.350 0.004 0.000 0.307 95 T C -0.596 174.075 174.700 -0.047 0.000 1.034 95 T CA -0.301 61.813 62.100 0.022 0.000 0.953 95 T CB -0.034 68.878 68.868 0.074 0.000 0.968 95 T HN 0.414 nan 8.240 nan 0.000 0.462 96 Y N 2.044 122.326 120.300 -0.030 0.000 2.336 96 Y HA 0.139 4.690 4.550 0.002 0.000 0.331 96 Y C 1.994 177.869 175.900 -0.043 0.000 1.211 96 Y CA -0.664 57.427 58.100 -0.014 0.000 1.346 96 Y CB 0.835 39.302 38.460 0.011 0.000 1.271 96 Y HN 0.711 nan 8.280 nan 0.000 0.538 97 E N -0.242 120.013 120.200 0.092 0.000 2.338 97 E HA -0.195 4.157 4.350 0.004 0.000 0.197 97 E C 0.353 176.984 176.600 0.053 0.000 1.007 97 E CA 1.445 57.865 56.400 0.033 0.000 0.849 97 E CB -0.117 29.575 29.700 -0.013 0.000 0.774 97 E HN 0.770 nan 8.360 nan 0.000 0.506 98 D N -0.679 119.767 120.400 0.075 0.000 2.349 98 D HA 0.131 4.773 4.640 0.004 0.000 0.214 98 D C 1.333 177.638 176.300 0.007 0.000 1.063 98 D CA 0.532 54.558 54.000 0.044 0.000 0.847 98 D CB 0.823 41.654 40.800 0.052 0.000 0.933 98 D HN 0.332 nan 8.370 nan 0.000 0.513 99 G N -0.544 108.247 108.800 -0.015 0.000 2.617 99 G HA2 -0.089 3.873 3.960 0.004 0.000 0.197 99 G HA3 -0.089 3.873 3.960 0.004 0.000 0.197 99 G C 0.729 175.500 174.900 -0.214 0.000 1.017 99 G CA -0.168 44.886 45.100 -0.076 0.000 0.713 99 G HN 0.657 nan 8.290 nan 0.000 0.481 100 G N 0.080 108.625 108.800 -0.426 0.000 2.380 100 G HA2 0.527 4.489 3.960 0.004 0.000 0.242 100 G HA3 0.527 4.489 3.960 0.004 0.000 0.242 100 G C -0.317 174.142 174.900 -0.735 0.000 1.298 100 G CA 0.719 45.081 45.100 -1.231 0.000 0.878 100 G HN 1.097 nan 8.290 nan 0.000 0.542 101 V N 4.239 123.759 119.914 -0.657 0.000 2.525 101 V HA 0.319 4.442 4.120 0.004 0.000 0.299 101 V C -0.459 175.668 176.094 0.055 0.000 1.034 101 V CA -0.929 61.285 62.300 -0.142 0.000 0.863 101 V CB 1.701 33.478 31.823 -0.077 0.000 0.999 101 V HN 0.641 nan 8.190 nan 0.000 0.423 102 L N 4.536 125.906 121.223 0.245 0.000 2.294 102 L HA 0.621 4.963 4.340 0.004 0.000 0.283 102 L C 0.003 176.979 176.870 0.177 0.000 1.015 102 L CA 0.410 55.427 54.840 0.296 0.000 0.831 102 L CB 1.555 43.884 42.059 0.450 0.000 1.217 102 L HN 0.685 nan 8.230 nan 0.000 0.420 103 S N 3.703 119.473 115.700 0.117 0.000 2.541 103 S HA 0.873 5.346 4.470 0.004 0.000 0.283 103 S C -0.101 174.539 174.600 0.066 0.000 1.196 103 S CA -0.494 57.751 58.200 0.076 0.000 1.062 103 S CB 1.680 64.901 63.200 0.035 0.000 1.009 103 S HN 0.800 nan 8.310 nan 0.000 0.502 104 A N 1.915 124.775 122.820 0.067 0.000 2.486 104 A HA 0.804 5.126 4.320 0.004 0.000 0.300 104 A C -0.511 177.003 177.584 -0.117 0.000 1.048 104 A CA -0.673 51.372 52.037 0.014 0.000 0.696 104 A CB 1.980 21.080 19.000 0.166 0.000 1.278 104 A HN 0.611 nan 8.150 nan 0.000 0.405 105 T N 0.747 115.125 114.554 -0.294 0.000 2.912 105 T HA 0.665 5.017 4.350 0.004 0.000 0.299 105 T C -1.508 172.798 174.700 -0.656 0.000 1.052 105 T CA -0.361 61.484 62.100 -0.424 0.000 0.996 105 T CB 1.469 70.194 68.868 -0.239 0.000 1.070 105 T HN 0.800 nan 8.240 nan 0.000 0.465 106 Q N 2.695 121.978 119.800 -0.862 0.000 2.309 106 Q HA 0.326 4.669 4.340 0.004 0.000 0.273 106 Q C -1.779 173.866 176.000 -0.591 0.000 1.040 106 Q CA -0.534 54.733 55.803 -0.892 0.000 0.834 106 Q CB 2.429 30.184 28.738 -1.638 0.000 1.345 106 Q HN 0.867 nan 8.270 nan 0.000 0.414 107 E N 1.868 121.839 120.200 -0.382 0.000 2.187 107 E HA 0.517 4.869 4.350 0.004 0.000 0.268 107 E C -1.290 175.144 176.600 -0.277 0.000 0.896 107 E CA -0.323 55.911 56.400 -0.277 0.000 0.766 107 E CB 1.499 31.087 29.700 -0.186 0.000 1.142 107 E HN 0.509 nan 8.360 nan 0.000 0.408 108 T N 2.498 116.823 114.554 -0.382 0.000 2.807 108 T HA 0.457 4.809 4.350 0.004 0.000 0.279 108 T C -0.699 173.814 174.700 -0.312 0.000 0.993 108 T CA -0.684 61.159 62.100 -0.427 0.000 0.970 108 T CB 1.345 69.684 68.868 -0.883 0.000 0.950 108 T HN 0.512 nan 8.240 nan 0.000 0.441 109 S N 2.343 117.944 115.700 -0.165 0.000 2.651 109 S HA 0.847 5.319 4.470 0.004 0.000 0.279 109 S C -1.570 173.007 174.600 -0.038 0.000 1.148 109 S CA -1.000 57.149 58.200 -0.085 0.000 0.837 109 S CB 1.676 64.840 63.200 -0.060 0.000 1.138 109 S HN 0.513 nan 8.310 nan 0.000 0.478 110 L N 0.723 121.938 121.223 -0.012 0.000 2.381 110 L HA 0.624 4.966 4.340 0.004 0.000 0.274 110 L C -1.261 175.616 176.870 0.011 0.000 0.988 110 L CA -0.155 54.690 54.840 0.007 0.000 0.824 110 L CB 1.702 43.770 42.059 0.016 0.000 1.263 110 L HN 0.912 nan 8.230 nan 0.000 0.410 111 Q N 4.053 123.864 119.800 0.018 0.000 2.414 111 Q HA 0.592 4.934 4.340 0.004 0.000 0.256 111 Q C 0.374 176.390 176.000 0.027 0.000 0.974 111 Q CA 0.033 55.848 55.803 0.020 0.000 0.723 111 Q CB 1.756 30.503 28.738 0.016 0.000 1.281 111 Q HN 1.068 nan 8.270 nan 0.000 0.470 112 G N 2.862 111.678 108.800 0.028 0.000 2.557 112 G HA2 -0.357 3.605 3.960 0.004 0.000 0.292 112 G HA3 -0.357 3.605 3.960 0.004 0.000 0.292 112 G C 0.240 175.164 174.900 0.041 0.000 1.162 112 G CA 0.434 45.554 45.100 0.033 0.000 0.964 112 G HN 0.770 nan 8.290 nan 0.000 0.541 113 D N 0.199 120.628 120.400 0.049 0.000 2.402 113 D HA 0.235 4.877 4.640 0.004 0.000 0.216 113 D C 0.596 176.939 176.300 0.072 0.000 1.128 113 D CA 0.564 54.601 54.000 0.062 0.000 0.833 113 D CB -0.225 40.616 40.800 0.068 0.000 0.971 113 D HN 0.613 nan 8.370 nan 0.000 0.503 114 C N 1.674 121.011 119.300 0.061 0.000 2.255 114 C HA 0.536 4.998 4.460 0.004 0.000 0.326 114 C C 0.236 175.265 174.990 0.064 0.000 1.258 114 C CA -0.845 58.214 59.018 0.069 0.000 1.676 114 C CB -0.967 26.806 27.740 0.055 0.000 2.314 114 C HN 0.216 nan 8.230 nan 0.000 0.509 115 I N 7.828 128.452 120.570 0.089 0.000 2.322 115 I HA 0.275 4.447 4.170 0.004 0.000 0.292 115 I C 0.100 176.260 176.117 0.071 0.000 1.060 115 I CA 0.321 61.667 61.300 0.076 0.000 1.309 115 I CB 0.473 38.540 38.000 0.111 0.000 1.415 115 I HN 0.515 nan 8.210 nan 0.000 0.492 116 I N 6.270 126.858 120.570 0.029 0.000 2.315 116 I HA 0.258 4.430 4.170 0.004 0.000 0.291 116 I C -0.445 175.669 176.117 -0.005 0.000 1.006 116 I CA -0.204 61.108 61.300 0.019 0.000 1.265 116 I CB 0.956 38.958 38.000 0.003 0.000 1.387 116 I HN 0.550 nan 8.210 nan 0.000 0.475 117 C N 5.792 125.105 119.300 0.022 0.000 2.408 117 C HA 0.469 4.931 4.460 0.004 0.000 0.321 117 C C -0.082 174.899 174.990 -0.015 0.000 1.245 117 C CA -1.025 57.995 59.018 0.004 0.000 1.523 117 C CB 0.967 28.758 27.740 0.085 0.000 2.178 117 C HN 0.662 nan 8.230 nan 0.000 0.488 118 K N 2.628 122.979 120.400 -0.081 0.000 2.535 118 K HA 0.643 4.965 4.320 0.004 0.000 0.253 118 K C -1.245 175.256 176.600 -0.166 0.000 0.953 118 K CA -0.320 55.910 56.287 -0.094 0.000 0.863 118 K CB 1.842 34.285 32.500 -0.095 0.000 1.111 118 K HN 0.494 nan 8.250 nan 0.000 0.431 119 V N 2.673 122.500 119.914 -0.146 0.000 2.513 119 V HA 0.428 4.550 4.120 0.004 0.000 0.299 119 V C -0.335 175.647 176.094 -0.188 0.000 1.035 119 V CA -0.971 61.199 62.300 -0.217 0.000 0.889 119 V CB 1.662 33.376 31.823 -0.183 0.000 0.988 119 V HN 0.622 nan 8.190 nan 0.000 0.440 120 K N 2.777 123.046 120.400 -0.218 0.000 2.345 120 K HA 0.809 5.131 4.320 0.004 0.000 0.255 120 K C -1.555 174.957 176.600 -0.148 0.000 0.934 120 K CA -0.671 55.510 56.287 -0.176 0.000 0.801 120 K CB 2.577 34.981 32.500 -0.160 0.000 1.137 120 K HN 0.450 nan 8.250 nan 0.000 0.424 121 V N 3.972 123.811 119.914 -0.125 0.000 2.656 121 V HA 0.437 4.560 4.120 0.004 0.000 0.307 121 V C -1.178 174.891 176.094 -0.041 0.000 1.051 121 V CA -0.911 61.364 62.300 -0.042 0.000 0.893 121 V CB 2.007 33.866 31.823 0.061 0.000 0.999 121 V HN 0.545 nan 8.190 nan 0.000 0.426 122 L N 4.223 125.450 121.223 0.006 0.000 2.446 122 L HA 0.782 5.124 4.340 0.004 0.000 0.268 122 L C -0.028 176.877 176.870 0.058 0.000 0.975 122 L CA 0.087 54.932 54.840 0.008 0.000 0.848 122 L CB 1.334 43.385 42.059 -0.014 0.000 1.225 122 L HN 0.791 nan 8.230 nan 0.000 0.410 123 G N 2.128 110.967 108.800 0.066 0.000 2.470 123 G HA2 0.690 4.652 3.960 0.004 0.000 0.320 123 G HA3 0.690 4.652 3.960 0.004 0.000 0.320 123 G C -0.496 174.484 174.900 0.132 0.000 1.245 123 G CA -0.154 45.052 45.100 0.176 0.000 0.935 123 G HN 0.630 nan 8.290 nan 0.000 0.476 124 T N -0.965 113.673 114.554 0.139 0.000 2.841 124 T HA 0.491 4.843 4.350 0.004 0.000 0.296 124 T C 0.400 175.067 174.700 -0.055 0.000 1.166 124 T CA -0.604 61.502 62.100 0.009 0.000 1.007 124 T CB 1.509 70.337 68.868 -0.066 0.000 1.253 124 T HN 0.565 nan 8.240 nan 0.000 0.511 125 N N -1.167 117.492 118.700 -0.068 0.000 2.713 125 N HA -0.145 4.597 4.740 0.004 0.000 0.251 125 N C -0.987 174.441 175.510 -0.138 0.000 1.117 125 N CA 0.709 53.703 53.050 -0.094 0.000 0.770 125 N CB -1.804 36.612 38.487 -0.117 0.000 1.137 125 N HN 0.594 nan 8.380 nan 0.000 0.566 126 F N 0.849 120.755 119.950 -0.073 0.000 2.495 126 F HA 0.245 4.776 4.527 0.006 0.000 0.365 126 F C -1.394 174.382 175.800 -0.039 0.000 1.090 126 F CA -1.760 56.192 58.000 -0.079 0.000 1.235 126 F CB 0.335 39.255 39.000 -0.133 0.000 1.119 126 F HN -0.144 nan 8.300 nan 0.000 0.562 127 P HA 0.011 nan 4.420 nan 0.000 0.264 127 P C 0.054 177.410 177.300 0.093 0.000 1.193 127 P CA 0.202 63.352 63.100 0.083 0.000 0.763 127 P CB 0.910 32.645 31.700 0.058 0.000 0.810 128 A N 4.236 127.105 122.820 0.082 0.000 1.940 128 A HA -0.207 4.115 4.320 0.004 0.000 0.219 128 A C 1.526 179.141 177.584 0.052 0.000 1.176 128 A CA 1.658 53.741 52.037 0.076 0.000 0.631 128 A CB -0.725 18.319 19.000 0.073 0.000 0.814 128 A HN 0.527 nan 8.150 nan 0.000 0.446 129 N N -0.170 118.555 118.700 0.042 0.000 2.236 129 N HA 0.121 4.863 4.740 0.004 0.000 0.196 129 N C 0.822 176.346 175.510 0.024 0.000 1.114 129 N CA 0.669 53.735 53.050 0.027 0.000 0.859 129 N CB 0.110 38.610 38.487 0.021 0.000 0.982 129 N HN 0.410 nan 8.380 nan 0.000 0.493 130 G N 1.821 110.642 108.800 0.035 0.000 2.634 130 G HA2 0.144 4.106 3.960 0.004 0.000 0.255 130 G HA3 0.144 4.106 3.960 0.004 0.000 0.255 130 G C -1.184 173.726 174.900 0.018 0.000 1.205 130 G CA -0.761 44.359 45.100 0.033 0.000 0.884 130 G HN -0.031 nan 8.290 nan 0.000 0.549 131 P HA -0.087 nan 4.420 nan 0.000 0.220 131 P C 1.896 179.180 177.300 -0.026 0.000 1.148 131 P CA 0.540 63.631 63.100 -0.014 0.000 0.803 131 P CB 0.142 31.828 31.700 -0.022 0.000 0.782 132 V N -0.014 119.883 119.914 -0.029 0.000 2.270 132 V HA -0.183 3.940 4.120 0.004 0.000 0.245 132 V C 2.594 178.658 176.094 -0.050 0.000 1.043 132 V CA 1.708 63.960 62.300 -0.079 0.000 1.014 132 V CB -1.039 30.674 31.823 -0.182 0.000 0.645 132 V HN 0.030 nan 8.190 nan 0.000 0.447 133 M N -0.692 118.897 119.600 -0.018 0.000 2.419 133 M HA 0.012 4.494 4.480 0.004 0.000 0.264 133 M C 1.767 178.066 176.300 -0.001 0.000 1.082 133 M CA 1.113 56.419 55.300 0.009 0.000 1.119 133 M CB -0.814 31.810 32.600 0.041 0.000 1.398 133 M HN 0.326 nan 8.290 nan 0.000 0.453 134 Q N 0.530 120.324 119.800 -0.010 0.000 2.280 134 Q HA 0.129 4.471 4.340 0.004 0.000 0.201 134 Q C -0.119 175.858 176.000 -0.038 0.000 0.890 134 Q CA 0.012 55.800 55.803 -0.024 0.000 0.947 134 Q CB 0.189 28.916 28.738 -0.017 0.000 1.081 134 Q HN 0.436 nan 8.270 nan 0.000 0.502 135 K N 1.130 121.510 120.400 -0.033 0.000 3.257 135 K HA -0.158 4.165 4.320 0.004 0.000 0.270 135 K C -0.138 176.449 176.600 -0.022 0.000 0.984 135 K CA 0.384 56.654 56.287 -0.028 0.000 0.739 135 K CB -0.577 31.890 32.500 -0.055 0.000 1.351 135 K HN 0.026 nan 8.250 nan 0.000 0.463 136 K N 0.711 121.095 120.400 -0.027 0.000 2.861 136 K HA 0.057 4.379 4.320 0.004 0.000 0.210 136 K C 0.341 176.913 176.600 -0.046 0.000 1.112 136 K CA 0.126 56.394 56.287 -0.031 0.000 1.076 136 K CB 0.948 33.428 32.500 -0.032 0.000 0.853 136 K HN 0.478 nan 8.250 nan 0.000 0.463 137 T N -2.902 111.625 114.554 -0.045 0.000 2.918 137 T HA 0.347 4.699 4.350 0.004 0.000 0.286 137 T C 0.560 175.221 174.700 -0.065 0.000 1.026 137 T CA -0.645 61.402 62.100 -0.087 0.000 1.031 137 T CB 1.583 70.375 68.868 -0.126 0.000 1.046 137 T HN 0.171 nan 8.240 nan 0.000 0.479 138 C N 1.735 120.974 119.300 -0.101 0.000 2.994 138 C HA 0.821 5.283 4.460 0.004 0.000 0.250 138 C C 1.294 176.249 174.990 -0.058 0.000 1.814 138 C CA -0.238 58.742 59.018 -0.062 0.000 1.730 138 C CB -1.314 26.387 27.740 -0.064 0.000 3.258 138 C HN 1.544 nan 8.230 nan 0.000 0.472 139 G N 0.464 109.212 108.800 -0.085 0.000 2.746 139 G HA2 -0.129 3.833 3.960 0.004 0.000 0.685 139 G HA3 -0.129 3.833 3.960 0.004 0.000 0.685 139 G C -0.832 174.014 174.900 -0.089 0.000 1.350 139 G CA -0.828 44.255 45.100 -0.029 0.000 0.837 139 G HN 0.409 nan 8.290 nan 0.000 0.564 140 W N 0.674 122.013 121.300 0.065 0.000 2.303 140 W HA 0.594 5.256 4.660 0.002 0.000 0.334 140 W C 0.955 177.534 176.519 0.101 0.000 1.197 140 W CA -0.531 56.868 57.345 0.090 0.000 1.262 140 W CB 0.717 30.215 29.460 0.063 0.000 1.153 140 W HN 0.548 nan 8.180 nan 0.000 0.596 141 E N 2.697 123.133 120.200 0.393 0.000 2.371 141 E HA 0.149 4.501 4.350 0.004 0.000 0.257 141 E C -1.863 174.890 176.600 0.255 0.000 1.134 141 E CA -1.361 55.207 56.400 0.279 0.000 0.919 141 E CB -0.260 29.589 29.700 0.249 0.000 1.025 141 E HN 0.069 nan 8.360 nan 0.000 0.438 142 P HA 0.012 nan 4.420 nan 0.000 0.272 142 P C -0.546 176.837 177.300 0.138 0.000 1.230 142 P CA -0.045 63.142 63.100 0.145 0.000 0.788 142 P CB 0.754 32.522 31.700 0.112 0.000 0.949 143 S N -0.271 115.502 115.700 0.121 0.000 2.685 143 S HA 0.655 5.127 4.470 0.004 0.000 0.282 143 S C -0.902 173.755 174.600 0.095 0.000 1.159 143 S CA -0.637 57.623 58.200 0.100 0.000 0.833 143 S CB 1.282 64.530 63.200 0.080 0.000 1.151 143 S HN 0.335 nan 8.310 nan 0.000 0.485 144 T N 1.329 115.926 114.554 0.070 0.000 2.809 144 T HA 0.528 4.881 4.350 0.004 0.000 0.284 144 T C -0.980 173.739 174.700 0.031 0.000 0.992 144 T CA -0.418 61.700 62.100 0.030 0.000 0.957 144 T CB 1.292 70.168 68.868 0.014 0.000 0.942 144 T HN 0.699 nan 8.240 nan 0.000 0.439 145 E N 1.940 122.153 120.200 0.020 0.000 2.191 145 E HA 0.413 4.766 4.350 0.004 0.000 0.278 145 E C -0.649 175.946 176.600 -0.009 0.000 0.972 145 E CA -0.614 55.780 56.400 -0.010 0.000 0.804 145 E CB 0.864 30.528 29.700 -0.060 0.000 1.110 145 E HN 0.442 nan 8.360 nan 0.000 0.394 146 T N 3.057 117.581 114.554 -0.051 0.000 2.728 146 T HA 0.226 4.578 4.350 0.004 0.000 0.296 146 T C -0.443 174.034 174.700 -0.371 0.000 0.940 146 T CA -0.558 61.421 62.100 -0.202 0.000 1.013 146 T CB 0.701 69.507 68.868 -0.102 0.000 0.912 146 T HN 0.172 nan 8.240 nan 0.000 0.484 147 V N 6.203 125.754 119.914 -0.604 0.000 2.353 147 V HA 0.359 4.481 4.120 0.004 0.000 0.264 147 V C 0.123 175.880 176.094 -0.562 0.000 1.049 147 V CA -0.525 61.374 62.300 -0.669 0.000 0.896 147 V CB 0.010 31.195 31.823 -1.064 0.000 1.025 147 V HN 0.770 nan 8.190 nan 0.000 0.475 148 I N 8.057 128.398 120.570 -0.382 0.000 2.362 148 I HA 0.406 4.578 4.170 0.004 0.000 0.289 148 I C -2.258 173.707 176.117 -0.252 0.000 0.994 148 I CA -2.197 58.934 61.300 -0.281 0.000 1.158 148 I CB 2.383 40.260 38.000 -0.205 0.000 1.315 148 I HN 0.391 nan 8.210 nan 0.000 0.451 149 P HA 0.192 nan 4.420 nan 0.000 0.276 149 P C -0.903 176.316 177.300 -0.135 0.000 1.235 149 P CA -0.415 62.575 63.100 -0.185 0.000 0.772 149 P CB 0.958 32.584 31.700 -0.123 0.000 0.871 150 R N 3.372 123.796 120.500 -0.127 0.000 2.549 150 R HA 0.191 4.533 4.340 0.004 0.000 0.291 150 R C -0.977 175.289 176.300 -0.057 0.000 1.164 150 R CA -0.392 55.658 56.100 -0.083 0.000 0.973 150 R CB 0.320 30.571 30.300 -0.081 0.000 1.210 150 R HN 0.507 nan 8.270 nan 0.000 0.422 151 D N 3.292 123.669 120.400 -0.038 0.000 3.060 151 D HA -0.190 4.452 4.640 0.004 0.000 0.209 151 D C 0.868 177.166 176.300 -0.002 0.000 1.232 151 D CA 1.486 55.476 54.000 -0.017 0.000 0.841 151 D CB -1.048 39.745 40.800 -0.012 0.000 0.863 151 D HN 1.012 nan 8.370 nan 0.000 0.389 152 G N -0.463 108.340 108.800 0.005 0.000 2.267 152 G HA2 -0.074 3.888 3.960 0.004 0.000 0.257 152 G HA3 -0.074 3.888 3.960 0.004 0.000 0.257 152 G C 0.736 175.683 174.900 0.079 0.000 0.998 152 G CA 0.543 45.669 45.100 0.042 0.000 0.620 152 G HN 1.534 nan 8.290 nan 0.000 0.529 153 G N -1.278 107.523 108.800 0.002 0.000 3.243 153 G HA2 0.750 4.712 3.960 0.004 0.000 0.248 153 G HA3 0.750 4.712 3.960 0.004 0.000 0.248 153 G C -1.525 173.173 174.900 -0.336 0.000 1.267 153 G CA -0.625 44.424 45.100 -0.086 0.000 0.906 153 G HN 0.688 nan 8.290 nan 0.000 0.592 154 L N -0.416 120.561 121.223 -0.410 0.000 2.362 154 L HA 0.691 5.033 4.340 0.004 0.000 0.271 154 L C -1.036 175.773 176.870 -0.102 0.000 1.002 154 L CA -0.740 53.855 54.840 -0.409 0.000 0.818 154 L CB 1.957 43.537 42.059 -0.798 0.000 1.298 154 L HN 0.456 nan 8.230 nan 0.000 0.420 155 L N 3.719 124.866 121.223 -0.126 0.000 2.349 155 L HA 0.690 5.032 4.340 0.004 0.000 0.278 155 L C -1.614 175.200 176.870 -0.094 0.000 0.996 155 L CA -0.210 54.596 54.840 -0.057 0.000 0.825 155 L CB 1.318 43.331 42.059 -0.078 0.000 1.243 155 L HN 0.395 nan 8.230 nan 0.000 0.412 156 L N 5.660 126.872 121.223 -0.019 0.000 2.313 156 L HA 0.635 4.977 4.340 0.004 0.000 0.283 156 L C -0.189 176.634 176.870 -0.078 0.000 1.013 156 L CA -0.101 54.692 54.840 -0.079 0.000 0.816 156 L CB 1.689 43.738 42.059 -0.017 0.000 1.236 156 L HN 0.584 nan 8.230 nan 0.000 0.419 157 R N 1.586 122.026 120.500 -0.100 0.000 2.599 157 R HA 0.697 5.039 4.340 0.004 0.000 0.295 157 R C -1.489 174.783 176.300 -0.046 0.000 0.963 157 R CA -0.850 55.208 56.100 -0.071 0.000 0.883 157 R CB 2.154 32.410 30.300 -0.072 0.000 1.171 157 R HN 0.492 nan 8.270 nan 0.000 0.450 158 D N -0.169 120.217 120.400 -0.023 0.000 2.655 158 D HA 0.145 4.788 4.640 0.004 0.000 0.229 158 D C -1.363 174.975 176.300 0.063 0.000 1.229 158 D CA -0.237 53.758 54.000 -0.007 0.000 0.807 158 D CB 2.540 43.285 40.800 -0.092 0.000 1.514 158 D HN 0.347 nan 8.370 nan 0.000 0.444 159 T N 2.298 116.899 114.554 0.078 0.000 3.401 159 T HA 0.463 4.816 4.350 0.004 0.000 0.341 159 T C -2.616 172.088 174.700 0.007 0.000 1.674 159 T CA -1.345 60.792 62.100 0.063 0.000 1.600 159 T CB 0.276 69.236 68.868 0.153 0.000 0.974 159 T HN 0.176 nan 8.240 nan 0.000 0.672 160 P HA 0.468 nan 4.420 nan 0.000 0.271 160 P C -0.922 176.590 177.300 0.353 0.000 1.218 160 P CA -0.369 62.821 63.100 0.149 0.000 0.780 160 P CB 0.930 32.620 31.700 -0.017 0.000 0.901 161 A N 3.167 126.236 122.820 0.414 0.000 2.303 161 A HA 0.508 4.830 4.320 0.004 0.000 0.320 161 A C -0.842 176.959 177.584 0.361 0.000 1.192 161 A CA -0.697 51.537 52.037 0.329 0.000 0.821 161 A CB 0.471 19.552 19.000 0.136 0.000 1.188 161 A HN 0.525 nan 8.150 nan 0.000 0.492 162 L N 3.530 124.757 121.223 0.008 0.000 2.264 162 L HA 0.512 4.854 4.340 0.004 0.000 0.289 162 L C 0.050 176.799 176.870 -0.202 0.000 1.044 162 L CA -0.194 54.368 54.840 -0.464 0.000 0.807 162 L CB 0.702 42.185 42.059 -0.960 0.000 1.192 162 L HN 0.767 nan 8.230 nan 0.000 0.425 163 M N 5.792 125.260 119.600 -0.220 0.000 2.228 163 M HA 0.265 4.747 4.480 0.004 0.000 0.351 163 M C -0.597 175.548 176.300 -0.259 0.000 1.233 163 M CA 0.379 55.491 55.300 -0.313 0.000 1.129 163 M CB 0.496 32.974 32.600 -0.203 0.000 1.604 163 M HN 0.486 nan 8.290 nan 0.000 0.457 164 L N 1.276 122.341 121.223 -0.263 0.000 2.313 164 L HA 0.527 4.869 4.340 0.004 0.000 0.268 164 L C 1.175 177.972 176.870 -0.122 0.000 1.010 164 L CA -0.649 54.096 54.840 -0.160 0.000 0.814 164 L CB 1.489 43.474 42.059 -0.124 0.000 1.304 164 L HN 0.865 nan 8.230 nan 0.000 0.441 165 A N 0.609 123.382 122.820 -0.080 0.000 1.972 165 A HA -0.198 4.124 4.320 0.004 0.000 0.219 165 A C 1.479 179.032 177.584 -0.051 0.000 1.169 165 A CA 1.854 53.857 52.037 -0.055 0.000 0.635 165 A CB -0.684 18.293 19.000 -0.038 0.000 0.810 165 A HN 0.941 nan 8.150 nan 0.000 0.446 166 D N -2.276 118.093 120.400 -0.052 0.000 2.363 166 D HA 0.273 4.915 4.640 0.004 0.000 0.226 166 D C 1.189 177.462 176.300 -0.045 0.000 1.020 166 D CA 1.019 54.996 54.000 -0.040 0.000 0.892 166 D CB -0.518 40.265 40.800 -0.029 0.000 0.900 166 D HN 0.779 nan 8.370 nan 0.000 0.531 167 G N -1.215 107.540 108.800 -0.074 0.000 2.175 167 G HA2 -0.165 3.797 3.960 0.004 0.000 0.244 167 G HA3 -0.165 3.797 3.960 0.004 0.000 0.244 167 G C 0.660 175.492 174.900 -0.113 0.000 0.982 167 G CA 0.071 45.122 45.100 -0.083 0.000 0.641 167 G HN 0.810 nan 8.290 nan 0.000 0.527 168 G N -1.048 107.687 108.800 -0.109 0.000 2.510 168 G HA2 0.619 4.582 3.960 0.004 0.000 0.280 168 G HA3 0.619 4.582 3.960 0.004 0.000 0.280 168 G C -0.604 174.151 174.900 -0.243 0.000 1.386 168 G CA -0.374 44.684 45.100 -0.070 0.000 1.047 168 G HN 0.521 nan 8.290 nan 0.000 0.527 169 H N -2.128 116.936 119.070 -0.011 0.000 2.768 169 H HA 0.559 5.117 4.556 0.003 0.000 0.371 169 H C -1.106 174.214 175.328 -0.013 0.000 1.151 169 H CA -0.532 55.506 56.048 -0.018 0.000 1.165 169 H CB 2.327 32.087 29.762 -0.003 0.000 1.722 169 H HN 0.390 nan 8.280 nan 0.000 0.543 170 L N 1.781 123.059 121.223 0.093 0.000 2.343 170 L HA 0.552 4.894 4.340 0.004 0.000 0.278 170 L C -0.787 176.148 176.870 0.109 0.000 0.996 170 L CA -0.037 54.857 54.840 0.090 0.000 0.831 170 L CB 1.338 43.447 42.059 0.082 0.000 1.232 170 L HN 0.562 nan 8.230 nan 0.000 0.413 171 S N 3.104 118.845 115.700 0.067 0.000 2.651 171 S HA 0.781 5.254 4.470 0.004 0.000 0.291 171 S C -0.716 173.813 174.600 -0.118 0.000 1.141 171 S CA -0.517 57.681 58.200 -0.004 0.000 1.027 171 S CB 1.266 64.399 63.200 -0.112 0.000 1.043 171 S HN 0.880 nan 8.310 nan 0.000 0.530 172 C N 0.757 119.919 119.300 -0.230 0.000 2.898 172 C HA 0.798 5.260 4.460 0.004 0.000 0.304 172 C C -1.116 173.636 174.990 -0.397 0.000 1.237 172 C CA -1.340 57.419 59.018 -0.431 0.000 1.529 172 C CB -0.364 26.854 27.740 -0.871 0.000 2.021 172 C HN 0.735 nan 8.230 nan 0.000 0.474 173 F N 2.355 122.219 119.950 -0.142 0.000 2.408 173 F HA 0.616 5.145 4.527 0.002 0.000 0.344 173 F C 0.760 176.468 175.800 -0.153 0.000 1.112 173 F CA -0.454 57.476 58.000 -0.117 0.000 1.096 173 F CB 1.301 40.255 39.000 -0.076 0.000 1.129 173 F HN 0.385 nan 8.300 nan 0.000 0.486 174 M N 3.622 123.244 119.600 0.035 0.000 2.294 174 M HA 0.338 4.820 4.480 0.004 0.000 0.335 174 M C -0.894 175.375 176.300 -0.052 0.000 1.079 174 M CA -0.389 54.862 55.300 -0.082 0.000 0.982 174 M CB 1.930 34.388 32.600 -0.237 0.000 1.651 174 M HN 0.558 nan 8.290 nan 0.000 0.437 175 E N 2.330 122.500 120.200 -0.049 0.000 2.216 175 E HA 0.393 4.746 4.350 0.004 0.000 0.260 175 E C -1.257 175.318 176.600 -0.042 0.000 0.880 175 E CA -0.391 55.981 56.400 -0.047 0.000 0.765 175 E CB 2.304 31.980 29.700 -0.039 0.000 1.174 175 E HN 0.511 nan 8.360 nan 0.000 0.417 176 T N 1.645 116.171 114.554 -0.047 0.000 2.812 176 T HA 0.362 4.714 4.350 0.004 0.000 0.282 176 T C -0.041 174.638 174.700 -0.035 0.000 0.990 176 T CA -0.827 61.235 62.100 -0.064 0.000 0.960 176 T CB 1.434 70.215 68.868 -0.144 0.000 0.948 176 T HN 0.445 nan 8.240 nan 0.000 0.438 177 T N 0.638 115.151 114.554 -0.068 0.000 2.902 177 T HA 0.711 5.063 4.350 0.004 0.000 0.283 177 T C -1.163 173.480 174.700 -0.095 0.000 1.009 177 T CA -0.715 61.377 62.100 -0.013 0.000 1.051 177 T CB 0.696 69.570 68.868 0.009 0.000 0.999 177 T HN 0.471 nan 8.240 nan 0.000 0.474 178 Y N 0.604 120.955 120.300 0.085 0.000 2.361 178 Y HA 0.596 5.148 4.550 0.004 0.000 0.337 178 Y C 0.203 176.206 175.900 0.172 0.000 0.965 178 Y CA -1.001 57.214 58.100 0.191 0.000 1.091 178 Y CB 2.300 40.808 38.460 0.081 0.000 1.182 178 Y HN 0.719 nan 8.280 nan 0.000 0.450 179 K N 1.946 122.595 120.400 0.415 0.000 2.397 179 K HA 0.610 4.932 4.320 0.004 0.000 0.253 179 K C -0.921 175.923 176.600 0.406 0.000 0.932 179 K CA -0.525 55.965 56.287 0.338 0.000 0.795 179 K CB 1.686 34.302 32.500 0.193 0.000 1.159 179 K HN 0.636 nan 8.250 nan 0.000 0.424 180 S N 2.697 118.605 115.700 0.347 0.000 2.541 180 S HA 0.217 4.689 4.470 0.004 0.000 0.283 180 S C 0.646 175.318 174.600 0.121 0.000 1.196 180 S CA -0.442 57.873 58.200 0.191 0.000 1.062 180 S CB 1.281 64.459 63.200 -0.038 0.000 1.009 180 S HN 0.691 nan 8.310 nan 0.000 0.502 181 K N 2.151 122.609 120.400 0.097 0.000 2.057 181 K HA 0.098 4.420 4.320 0.004 0.000 0.206 181 K C 0.329 176.947 176.600 0.030 0.000 1.050 181 K CA 1.351 57.673 56.287 0.058 0.000 0.935 181 K CB 0.076 32.604 32.500 0.046 0.000 0.715 181 K HN 0.442 nan 8.250 nan 0.000 0.439 182 K N 1.733 122.137 120.400 0.008 0.000 2.123 182 K HA 0.096 4.418 4.320 0.004 0.000 0.248 182 K C -0.329 176.258 176.600 -0.021 0.000 0.969 182 K CA -0.632 55.650 56.287 -0.009 0.000 0.882 182 K CB 0.953 33.441 32.500 -0.020 0.000 1.080 182 K HN 0.087 nan 8.250 nan 0.000 0.441 183 E N 1.348 121.540 120.200 -0.013 0.000 2.376 183 E HA 0.121 4.473 4.350 0.004 0.000 0.266 183 E C -0.717 175.860 176.600 -0.038 0.000 1.009 183 E CA -0.272 56.122 56.400 -0.010 0.000 0.902 183 E CB 0.618 30.318 29.700 0.000 0.000 0.972 183 E HN 0.142 nan 8.360 nan 0.000 0.439 184 V N 3.184 123.073 119.914 -0.041 0.000 2.876 184 V HA 0.195 4.317 4.120 0.004 0.000 0.312 184 V C 0.134 176.217 176.094 -0.020 0.000 1.085 184 V CA -1.095 61.152 62.300 -0.088 0.000 0.945 184 V CB 2.203 33.858 31.823 -0.280 0.000 1.017 184 V HN 0.617 nan 8.190 nan 0.000 0.428 185 K N 3.276 123.662 120.400 -0.023 0.000 2.378 185 K HA 0.246 4.569 4.320 0.004 0.000 0.288 185 K C -0.859 175.758 176.600 0.029 0.000 1.057 185 K CA -0.347 55.945 56.287 0.009 0.000 0.971 185 K CB 0.451 32.958 32.500 0.012 0.000 0.975 185 K HN 0.359 nan 8.250 nan 0.000 0.475 186 L N 7.431 128.680 121.223 0.043 0.000 2.397 186 L HA 0.263 4.605 4.340 0.004 0.000 0.271 186 L C -1.683 175.203 176.870 0.025 0.000 1.148 186 L CA -1.438 53.426 54.840 0.040 0.000 0.825 186 L CB 0.391 42.456 42.059 0.009 0.000 1.117 186 L HN 0.565 nan 8.230 nan 0.000 0.456 187 P HA 0.214 nan 4.420 nan 0.000 0.278 187 P C -0.683 176.671 177.300 0.090 0.000 1.266 187 P CA -0.691 62.454 63.100 0.074 0.000 0.807 187 P CB 0.838 32.622 31.700 0.141 0.000 1.094 188 E N -0.040 120.258 120.200 0.163 0.000 2.369 188 E HA 0.166 4.518 4.350 0.004 0.000 0.255 188 E C 0.172 176.885 176.600 0.189 0.000 1.172 188 E CA -0.919 55.581 56.400 0.166 0.000 0.932 188 E CB 0.493 30.334 29.700 0.234 0.000 1.040 188 E HN 0.420 nan 8.360 nan 0.000 0.454 189 L N 2.288 123.549 121.223 0.064 0.000 2.559 189 L HA -0.049 4.293 4.340 0.004 0.000 0.274 189 L C 0.030 176.890 176.870 -0.018 0.000 1.205 189 L CA 0.613 55.392 54.840 -0.101 0.000 0.907 189 L CB -0.135 41.828 42.059 -0.161 0.000 1.153 189 L HN 0.625 nan 8.230 nan 0.000 0.490 190 H N 2.106 120.978 119.070 -0.329 0.000 3.110 190 H HA 0.657 5.216 4.556 0.004 0.000 0.277 190 H C -1.664 173.210 175.328 -0.757 0.000 1.571 190 H CA -1.122 54.687 56.048 -0.397 0.000 1.206 190 H CB 0.686 30.288 29.762 -0.266 0.000 1.852 190 H HN 0.295 nan 8.280 nan 0.000 0.629 191 F N -0.736 119.257 119.950 0.072 0.000 2.576 191 F HA 0.426 4.955 4.527 0.003 0.000 0.313 191 F C -0.308 175.485 175.800 -0.012 0.000 1.078 191 F CA -0.651 57.283 58.000 -0.110 0.000 0.921 191 F CB 2.196 41.064 39.000 -0.220 0.000 1.232 191 F HN 0.471 nan 8.300 nan 0.000 0.459 192 H N 1.747 120.755 119.070 -0.103 0.000 2.504 192 H HA 0.301 4.859 4.556 0.004 0.000 0.322 192 H C -0.852 174.333 175.328 -0.238 0.000 1.055 192 H CA -0.819 55.145 56.048 -0.139 0.000 1.231 192 H CB 1.024 30.733 29.762 -0.087 0.000 1.417 192 H HN 0.491 nan 8.280 nan 0.000 0.472 193 H N 4.824 123.954 119.070 0.100 0.000 2.597 193 H HA 0.154 4.713 4.556 0.004 0.000 0.303 193 H C -0.359 174.979 175.328 0.018 0.000 1.057 193 H CA -0.610 55.469 56.048 0.052 0.000 1.261 193 H CB 1.094 30.872 29.762 0.026 0.000 1.397 193 H HN 0.305 nan 8.280 nan 0.000 0.461 194 L N 2.507 123.801 121.223 0.118 0.000 2.330 194 L HA 0.542 4.884 4.340 0.004 0.000 0.271 194 L C 0.445 177.362 176.870 0.078 0.000 1.013 194 L CA -0.675 54.204 54.840 0.065 0.000 0.816 194 L CB 1.855 43.940 42.059 0.044 0.000 1.287 194 L HN 0.511 nan 8.230 nan 0.000 0.435 195 R N 2.789 123.324 120.500 0.057 0.000 2.531 195 R HA 0.509 4.851 4.340 0.004 0.000 0.293 195 R C -1.460 174.876 176.300 0.060 0.000 1.124 195 R CA -0.334 55.814 56.100 0.079 0.000 0.945 195 R CB 1.750 32.106 30.300 0.095 0.000 1.195 195 R HN 0.792 nan 8.270 nan 0.000 0.433 196 M N 4.136 123.780 119.600 0.072 0.000 2.181 196 M HA 0.416 4.899 4.480 0.004 0.000 0.323 196 M C -1.469 174.902 176.300 0.118 0.000 1.004 196 M CA -0.204 55.127 55.300 0.052 0.000 0.941 196 M CB 1.540 34.134 32.600 -0.011 0.000 1.579 196 M HN 0.580 nan 8.290 nan 0.000 0.427 197 E N 3.785 124.063 120.200 0.129 0.000 2.293 197 E HA 0.395 4.747 4.350 0.004 0.000 0.270 197 E C -1.371 175.296 176.600 0.113 0.000 0.879 197 E CA -0.978 55.504 56.400 0.136 0.000 0.756 197 E CB 2.480 32.257 29.700 0.129 0.000 1.208 197 E HN 0.567 nan 8.360 nan 0.000 0.428 198 K N 2.808 123.263 120.400 0.091 0.000 2.316 198 K HA 0.217 4.539 4.320 0.004 0.000 0.289 198 K C 0.540 177.132 176.600 -0.014 0.000 1.070 198 K CA -0.050 56.258 56.287 0.035 0.000 0.928 198 K CB 0.975 33.488 32.500 0.022 0.000 1.039 198 K HN 0.406 nan 8.250 nan 0.000 0.480 199 L N 1.742 122.944 121.223 -0.035 0.000 2.071 199 L HA -0.013 4.330 4.340 0.004 0.000 0.201 199 L C 0.643 177.454 176.870 -0.098 0.000 1.076 199 L CA 0.862 55.668 54.840 -0.057 0.000 0.755 199 L CB 0.017 42.043 42.059 -0.054 0.000 0.915 199 L HN 0.587 nan 8.230 nan 0.000 0.445 200 N N -0.529 118.091 118.700 -0.134 0.000 2.240 200 N HA 0.544 5.287 4.740 0.004 0.000 0.302 200 N C -1.216 174.134 175.510 -0.267 0.000 1.106 200 N CA -0.360 52.584 53.050 -0.176 0.000 0.778 200 N CB 3.003 41.401 38.487 -0.149 0.000 1.431 200 N HN -0.088 nan 8.380 nan 0.000 0.479 201 I N 0.928 121.298 120.570 -0.334 0.000 2.478 201 I HA 0.180 4.352 4.170 0.004 0.000 0.287 201 I C 0.534 176.360 176.117 -0.485 0.000 1.042 201 I CA -0.654 60.334 61.300 -0.520 0.000 1.067 201 I CB 1.837 39.392 38.000 -0.741 0.000 1.233 201 I HN 0.446 nan 8.210 nan 0.000 0.431 202 S N 2.007 117.454 115.700 -0.422 0.000 2.593 202 S HA 0.173 4.646 4.470 0.004 0.000 0.269 202 S C 0.442 174.904 174.600 -0.230 0.000 1.334 202 S CA -0.409 57.634 58.200 -0.262 0.000 1.015 202 S CB 1.198 64.295 63.200 -0.171 0.000 0.912 202 S HN 0.624 nan 8.310 nan 0.000 0.541 203 D N 0.796 121.168 120.400 -0.046 0.000 2.178 203 D HA -0.080 4.562 4.640 0.004 0.000 0.202 203 D C 1.293 177.777 176.300 0.307 0.000 0.974 203 D CA 1.487 55.573 54.000 0.143 0.000 0.841 203 D CB -0.149 40.706 40.800 0.092 0.000 0.953 203 D HN 0.821 nan 8.370 nan 0.000 0.478 204 D N -1.303 119.200 120.400 0.172 0.000 2.349 204 D HA -0.174 4.469 4.640 0.004 0.000 0.224 204 D C 0.568 177.036 176.300 0.280 0.000 1.029 204 D CA -0.028 54.077 54.000 0.176 0.000 0.879 204 D CB -0.624 40.222 40.800 0.077 0.000 0.906 204 D HN 0.433 nan 8.370 nan 0.000 0.528 205 W N 0.062 121.299 121.300 -0.105 0.000 3.207 205 W HA -0.312 4.350 4.660 0.003 0.000 0.291 205 W C 0.550 176.975 176.519 -0.158 0.000 1.105 205 W CA 0.619 57.877 57.345 -0.144 0.000 0.612 205 W CB -1.387 27.990 29.460 -0.137 0.000 2.140 205 W HN 0.156 nan 8.180 nan 0.000 1.420 206 K N -0.623 119.782 120.400 0.008 0.000 2.262 206 K HA 0.057 4.380 4.320 0.004 0.000 0.200 206 K C 0.927 177.463 176.600 -0.106 0.000 1.049 206 K CA 1.291 57.565 56.287 -0.022 0.000 0.979 206 K CB 0.022 32.531 32.500 0.015 0.000 0.773 206 K HN -0.112 nan 8.250 nan 0.000 0.474 207 T N -0.077 114.374 114.554 -0.172 0.000 2.807 207 T HA 0.546 4.898 4.350 0.004 0.000 0.279 207 T C -1.444 173.055 174.700 -0.335 0.000 0.993 207 T CA -0.720 61.255 62.100 -0.208 0.000 0.970 207 T CB 2.041 70.824 68.868 -0.141 0.000 0.950 207 T HN -0.153 nan 8.240 nan 0.000 0.441 208 V N 2.514 122.206 119.914 -0.370 0.000 2.777 208 V HA 0.542 4.664 4.120 0.004 0.000 0.306 208 V C -1.209 174.705 176.094 -0.300 0.000 1.112 208 V CA -0.766 61.266 62.300 -0.445 0.000 0.917 208 V CB 1.991 33.331 31.823 -0.803 0.000 1.018 208 V HN 0.963 nan 8.190 nan 0.000 0.426 209 E N 4.677 124.742 120.200 -0.224 0.000 2.197 209 E HA 0.497 4.849 4.350 0.004 0.000 0.281 209 E C -0.898 175.649 176.600 -0.088 0.000 0.995 209 E CA -0.469 55.848 56.400 -0.138 0.000 0.808 209 E CB 1.485 31.119 29.700 -0.109 0.000 1.093 209 E HN 0.769 nan 8.360 nan 0.000 0.394 210 Q N 3.572 123.343 119.800 -0.048 0.000 2.337 210 Q HA 0.189 4.532 4.340 0.004 0.000 0.270 210 Q C -1.639 174.391 176.000 0.050 0.000 1.043 210 Q CA -0.755 55.057 55.803 0.016 0.000 0.794 210 Q CB 1.400 30.154 28.738 0.026 0.000 1.281 210 Q HN 0.635 nan 8.270 nan 0.000 0.446 211 H N 2.910 121.966 119.070 -0.023 0.000 2.621 211 H HA 0.519 5.078 4.556 0.004 0.000 0.360 211 H C -1.593 173.728 175.328 -0.012 0.000 1.163 211 H CA -0.351 55.678 56.048 -0.032 0.000 1.194 211 H CB 2.182 31.924 29.762 -0.033 0.000 1.649 211 H HN 0.825 nan 8.280 nan 0.000 0.532 212 E N 2.515 122.235 120.200 -0.800 0.000 2.321 212 E HA 0.344 4.696 4.350 0.004 0.000 0.278 212 E C -1.622 174.632 176.600 -0.576 0.000 0.902 212 E CA -0.642 55.460 56.400 -0.497 0.000 0.758 212 E CB 1.881 31.453 29.700 -0.213 0.000 1.213 212 E HN 0.514 nan 8.360 nan 0.000 0.426 213 S N 1.910 117.458 115.700 -0.253 0.000 2.500 213 S HA 0.588 5.060 4.470 0.004 0.000 0.301 213 S C -1.164 173.410 174.600 -0.043 0.000 1.092 213 S CA -0.638 57.506 58.200 -0.094 0.000 1.030 213 S CB 1.701 64.928 63.200 0.045 0.000 1.031 213 S HN 0.332 nan 8.310 nan 0.000 0.483 214 V N 3.167 123.055 119.914 -0.044 0.000 2.638 214 V HA 0.574 4.697 4.120 0.004 0.000 0.306 214 V C -0.858 175.186 176.094 -0.084 0.000 1.052 214 V CA -0.682 61.569 62.300 -0.083 0.000 0.885 214 V CB 1.960 33.681 31.823 -0.170 0.000 0.999 214 V HN 0.666 nan 8.190 nan 0.000 0.424 215 V N 3.573 123.449 119.914 -0.065 0.000 2.407 215 V HA 0.757 4.879 4.120 0.004 0.000 0.291 215 V C 0.348 176.382 176.094 -0.100 0.000 1.018 215 V CA -0.584 61.684 62.300 -0.054 0.000 0.842 215 V CB 1.696 33.541 31.823 0.037 0.000 0.996 215 V HN 1.007 nan 8.190 nan 0.000 0.426 216 A N 3.726 126.355 122.820 -0.318 0.000 2.309 216 A HA 0.886 5.208 4.320 0.004 0.000 0.298 216 A C 0.084 177.532 177.584 -0.226 0.000 1.165 216 A CA -0.172 51.616 52.037 -0.415 0.000 0.821 216 A CB 1.229 19.429 19.000 -1.333 0.000 1.102 216 A HN 0.941 nan 8.150 nan 0.000 0.500 217 S N 0.814 116.493 115.700 -0.034 0.000 2.578 217 S HA 0.551 5.024 4.470 0.004 0.000 0.272 217 S C -1.050 173.657 174.600 0.178 0.000 1.145 217 S CA -0.605 57.617 58.200 0.037 0.000 0.835 217 S CB 0.377 63.689 63.200 0.187 0.000 1.104 217 S HN 0.554 nan 8.310 nan 0.000 0.458 218 Y N 1.128 121.566 120.300 0.230 0.000 2.220 218 Y HA 0.336 4.888 4.550 0.003 0.000 0.347 218 Y C 1.466 177.573 175.900 0.346 0.000 1.311 218 Y CA 0.168 58.450 58.100 0.303 0.000 1.593 218 Y CB 0.473 39.046 38.460 0.187 0.000 1.419 218 Y HN 0.614 nan 8.280 nan 0.000 0.614 219 S N 0.561 116.592 115.700 0.551 0.000 2.562 219 S HA -0.045 4.427 4.470 0.004 0.000 0.281 219 S C 0.836 175.545 174.600 0.181 0.000 1.333 219 S CA -0.514 57.850 58.200 0.274 0.000 1.052 219 S CB 0.558 63.891 63.200 0.222 0.000 0.884 219 S HN 0.680 nan 8.310 nan 0.000 0.506 220 Q N 3.445 123.302 119.800 0.094 0.000 2.245 220 Q HA 0.103 4.445 4.340 0.004 0.000 0.201 220 Q C 0.748 176.775 176.000 0.045 0.000 0.955 220 Q CA 0.504 56.344 55.803 0.062 0.000 0.870 220 Q CB -0.162 28.586 28.738 0.016 0.000 0.945 220 Q HN 0.459 nan 8.270 nan 0.000 0.461 221 V N 4.072 124.008 119.914 0.036 0.000 2.521 221 V HA 0.192 4.315 4.120 0.004 0.000 0.286 221 V C -1.952 174.166 176.094 0.039 0.000 1.034 221 V CA -1.979 60.338 62.300 0.028 0.000 1.045 221 V CB 0.608 32.441 31.823 0.015 0.000 0.974 221 V HN 0.289 nan 8.190 nan 0.000 0.480 222 P HA 0.122 nan 4.420 nan 0.000 0.268 222 P C -0.635 176.684 177.300 0.032 0.000 1.208 222 P CA 0.124 63.241 63.100 0.029 0.000 0.777 222 P CB 0.788 32.500 31.700 0.020 0.000 0.875 223 S N 0.716 116.434 115.700 0.030 0.000 2.501 223 S HA 0.247 4.719 4.470 0.004 0.000 0.301 223 S C 0.875 175.486 174.600 0.018 0.000 1.096 223 S CA -0.760 57.463 58.200 0.038 0.000 1.063 223 S CB 0.774 64.005 63.200 0.052 0.000 1.042 223 S HN 0.245 nan 8.310 nan 0.000 0.494 224 K N 2.943 123.358 120.400 0.025 0.000 2.314 224 K HA 0.166 4.488 4.320 0.004 0.000 0.198 224 K C 0.760 177.354 176.600 -0.010 0.000 1.045 224 K CA 0.536 56.828 56.287 0.009 0.000 0.988 224 K CB -0.104 32.406 32.500 0.017 0.000 0.783 224 K HN 0.455 nan 8.250 nan 0.000 0.484 225 L N -0.437 120.780 121.223 -0.011 0.000 2.616 225 L HA 0.201 4.543 4.340 0.004 0.000 0.229 225 L C 1.032 177.752 176.870 -0.249 0.000 1.110 225 L CA 0.726 55.510 54.840 -0.093 0.000 0.884 225 L CB 0.131 42.184 42.059 -0.010 0.000 1.115 225 L HN 0.373 nan 8.230 nan 0.000 0.481 226 G N -1.253 107.448 108.800 -0.164 0.000 2.132 226 G HA2 -0.252 3.711 3.960 0.004 0.000 0.234 226 G HA3 -0.252 3.711 3.960 0.004 0.000 0.234 226 G C 0.365 175.141 174.900 -0.206 0.000 0.989 226 G CA -0.140 44.859 45.100 -0.169 0.000 0.676 226 G HN 0.370 nan 8.290 nan 0.000 0.522 227 H N 0.455 119.498 119.070 -0.045 0.000 2.615 227 H HA 0.258 4.816 4.556 0.004 0.000 0.363 227 H C 1.167 176.427 175.328 -0.113 0.000 1.148 227 H CA 0.232 56.238 56.048 -0.069 0.000 1.401 227 H CB 0.526 30.263 29.762 -0.042 0.000 1.461 227 H HN 0.474 nan 8.280 nan 0.000 0.588 228 N N 0.000 118.652 118.700 -0.080 0.000 1.763 228 N HA 0.000 4.742 4.740 0.004 0.000 0.220 228 N CA 0.000 52.842 53.050 -0.347 0.000 0.885 228 N CB 0.000 37.888 38.487 -0.999 0.000 1.341 228 N HN 0.000 nan 8.380 nan 0.000 0.667