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 3op1_1_A DATA FIRST_RESID 2 DATA SEQUENCE IITIPIKNQK DIGTPSDSVV VLGYFDGIHK GHQELFRVAN KAARKDLLPI DATA SEQUENCE VVXTFNESPK IALEPYHPDL FLHILNPAER ERKLKREGVE ELYLLDFSSQ DATA SEQUENCE FASLTAQEFF ATYIKAXNAK IIVAGFDYTF GSDKKTAEDL KNYFDGEVII DATA SEQUENCE VPPVEDEKGK ISSTRIRQAI LDGNVKEAGK LLGAPLPSRG XVVHGNXXXX DATA SEQUENCE XXGYPTANLV LLDRTYXPAD GVYVVDVEIQ RQKYRAXASV GKNVTFDXXE DATA SEQUENCE ARFEVNIFDF NQDIYGETVX VYWLDRIRDX TKFDSVDQLV DQLKADEEVT DATA SEQUENCE RNWS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.052 176.117 -0.108 0.000 1.063 2 I CA 0.000 61.231 61.300 -0.114 0.000 1.566 2 I CB 0.000 37.916 38.000 -0.140 0.000 1.214 3 I N 6.056 126.549 120.570 -0.128 0.000 2.330 3 I HA 0.277 4.447 4.170 0.001 0.000 0.286 3 I C 0.184 176.198 176.117 -0.171 0.000 1.025 3 I CA -0.501 60.725 61.300 -0.123 0.000 1.197 3 I CB 1.361 39.300 38.000 -0.102 0.000 1.358 3 I HN 0.482 nan 8.210 nan 0.000 0.467 4 T N 7.051 121.525 114.554 -0.133 0.000 2.901 4 T HA 0.354 4.705 4.350 0.001 0.000 0.301 4 T C 0.110 174.757 174.700 -0.089 0.000 1.012 4 T CA 0.219 62.241 62.100 -0.130 0.000 1.135 4 T CB 0.658 69.473 68.868 -0.088 0.000 0.936 4 T HN 0.254 nan 8.240 nan 0.000 0.539 5 I N 5.785 126.311 120.570 -0.073 0.000 2.517 5 I HA 0.289 4.460 4.170 0.001 0.000 0.280 5 I C -2.564 173.627 176.117 0.123 0.000 1.061 5 I CA -2.918 58.407 61.300 0.042 0.000 1.091 5 I CB 1.581 39.652 38.000 0.120 0.000 1.205 5 I HN 0.308 nan 8.210 nan 0.000 0.459 6 P HA 0.286 nan 4.420 nan 0.000 0.271 6 P C -0.512 176.858 177.300 0.117 0.000 1.226 6 P CA 0.126 63.283 63.100 0.094 0.000 0.765 6 P CB 0.413 32.153 31.700 0.066 0.000 0.835 7 I N -0.274 120.375 120.570 0.131 0.000 2.498 7 I HA 0.481 4.651 4.170 0.001 0.000 0.290 7 I C 0.770 176.959 176.117 0.119 0.000 1.032 7 I CA -0.961 60.411 61.300 0.120 0.000 1.073 7 I CB 2.403 40.479 38.000 0.127 0.000 1.251 7 I HN -0.082 nan 8.210 nan 0.000 0.426 8 K N 3.635 124.093 120.400 0.098 0.000 2.097 8 K HA 0.003 4.323 4.320 0.001 0.000 0.205 8 K C 0.058 176.741 176.600 0.140 0.000 1.050 8 K CA 1.151 57.499 56.287 0.102 0.000 0.938 8 K CB -0.641 31.903 32.500 0.073 0.000 0.718 8 K HN 0.976 nan 8.250 nan 0.000 0.442 9 N N -2.309 116.467 118.700 0.127 0.000 3.308 9 N HA -0.033 4.707 4.740 0.001 0.000 0.276 9 N C 0.371 175.870 175.510 -0.018 0.000 1.533 9 N CA -0.645 52.489 53.050 0.141 0.000 0.878 9 N CB 0.274 38.805 38.487 0.073 0.000 1.566 9 N HN -0.251 nan 8.380 nan 0.000 0.546 10 Q N 0.407 119.997 119.800 -0.350 0.000 2.226 10 Q HA -0.112 4.228 4.340 0.001 0.000 0.204 10 Q C 0.586 176.414 176.000 -0.287 0.000 0.975 10 Q CA 1.575 57.048 55.803 -0.550 0.000 0.866 10 Q CB -0.446 27.732 28.738 -0.933 0.000 0.915 10 Q HN 0.736 nan 8.270 nan 0.000 0.440 11 K N 0.778 121.066 120.400 -0.187 0.000 2.147 11 K HA -0.128 4.192 4.320 0.001 0.000 0.205 11 K C 1.627 178.171 176.600 -0.094 0.000 1.049 11 K CA 1.352 57.567 56.287 -0.119 0.000 0.936 11 K CB 0.025 32.480 32.500 -0.074 0.000 0.722 11 K HN 0.214 nan 8.250 nan 0.000 0.446 12 D N 0.876 121.230 120.400 -0.078 0.000 2.219 12 D HA -0.059 4.582 4.640 0.001 0.000 0.205 12 D C 0.584 176.830 176.300 -0.091 0.000 0.970 12 D CA 0.712 54.684 54.000 -0.047 0.000 0.851 12 D CB -0.121 40.680 40.800 0.002 0.000 0.943 12 D HN 0.158 nan 8.370 nan 0.000 0.488 13 I N 0.566 121.003 120.570 -0.221 0.000 2.683 13 I HA 0.039 4.209 4.170 0.001 0.000 0.286 13 I C 1.631 177.637 176.117 -0.185 0.000 1.175 13 I CA 0.348 61.400 61.300 -0.414 0.000 1.429 13 I CB 1.204 38.821 38.000 -0.637 0.000 1.371 13 I HN -0.097 nan 8.210 nan 0.000 0.569 14 G N 3.677 112.451 108.800 -0.043 0.000 3.651 14 G HA2 0.025 3.985 3.960 0.001 0.000 0.279 14 G HA3 0.025 3.985 3.960 0.001 0.000 0.279 14 G C 0.549 175.495 174.900 0.077 0.000 1.024 14 G CA -0.035 45.087 45.100 0.036 0.000 0.813 14 G HN 0.637 nan 8.290 nan 0.000 0.518 15 T N 0.875 115.494 114.554 0.108 0.000 2.831 15 T HA 0.189 4.539 4.350 0.001 0.000 0.291 15 T C -0.238 174.499 174.700 0.061 0.000 0.981 15 T CA -0.623 61.552 62.100 0.126 0.000 1.174 15 T CB 1.752 70.708 68.868 0.147 0.000 0.929 15 T HN 0.047 nan 8.240 nan 0.000 0.532 16 P HA 0.016 nan 4.420 nan 0.000 0.217 16 P C 0.476 177.793 177.300 0.030 0.000 1.151 16 P CA 0.607 63.727 63.100 0.033 0.000 0.828 16 P CB 0.124 31.841 31.700 0.029 0.000 0.788 17 S N -1.664 114.058 115.700 0.035 0.000 2.667 17 S HA 0.414 4.885 4.470 0.001 0.000 0.292 17 S C -0.602 174.023 174.600 0.042 0.000 1.126 17 S CA -0.873 57.347 58.200 0.033 0.000 0.881 17 S CB 0.952 64.168 63.200 0.027 0.000 1.132 17 S HN -0.235 nan 8.310 nan 0.000 0.492 18 D N 1.734 122.159 120.400 0.041 0.000 2.478 18 D HA 0.419 5.059 4.640 0.001 0.000 0.234 18 D C 0.400 176.734 176.300 0.057 0.000 1.154 18 D CA 0.854 54.886 54.000 0.054 0.000 0.874 18 D CB 0.616 41.447 40.800 0.051 0.000 1.198 18 D HN 0.744 nan 8.370 nan 0.000 0.455 19 S N -0.562 115.181 115.700 0.071 0.000 2.685 19 S HA 0.624 5.094 4.470 0.001 0.000 0.282 19 S C -0.994 173.651 174.600 0.074 0.000 1.159 19 S CA -1.021 57.218 58.200 0.066 0.000 0.833 19 S CB 1.673 64.914 63.200 0.067 0.000 1.151 19 S HN 0.329 nan 8.310 nan 0.000 0.485 20 V N 1.563 121.513 119.914 0.061 0.000 2.417 20 V HA 0.801 4.921 4.120 0.001 0.000 0.291 20 V C -0.236 175.879 176.094 0.035 0.000 1.024 20 V CA -0.369 61.965 62.300 0.057 0.000 0.861 20 V CB 0.955 32.812 31.823 0.058 0.000 0.985 20 V HN 1.386 nan 8.190 nan 0.000 0.436 21 V N 6.818 126.730 119.914 -0.002 0.000 2.481 21 V HA 0.741 4.861 4.120 0.001 0.000 0.286 21 V C -0.401 175.661 176.094 -0.054 0.000 1.042 21 V CA -0.126 62.161 62.300 -0.022 0.000 0.928 21 V CB 1.620 33.411 31.823 -0.054 0.000 0.986 21 V HN 0.769 nan 8.190 nan 0.000 0.462 22 V N 7.181 127.083 119.914 -0.020 0.000 2.370 22 V HA 0.431 4.551 4.120 0.001 0.000 0.279 22 V C 0.212 176.314 176.094 0.013 0.000 1.029 22 V CA -0.447 61.811 62.300 -0.070 0.000 0.870 22 V CB 1.136 32.845 31.823 -0.189 0.000 0.984 22 V HN 0.839 nan 8.190 nan 0.000 0.451 23 L N 4.905 126.029 121.223 -0.165 0.000 2.307 23 L HA 0.926 5.266 4.340 0.001 0.000 0.282 23 L C 0.699 177.314 176.870 -0.425 0.000 1.051 23 L CA 0.178 54.833 54.840 -0.308 0.000 0.804 23 L CB 1.441 43.028 42.059 -0.786 0.000 1.197 23 L HN 0.878 nan 8.230 nan 0.000 0.431 24 G N 1.155 109.754 108.800 -0.335 0.000 2.313 24 G HA2 0.179 4.139 3.960 0.001 0.000 0.296 24 G HA3 0.179 4.139 3.960 0.001 0.000 0.296 24 G C -2.495 172.125 174.900 -0.466 0.000 1.356 24 G CA -0.597 44.153 45.100 -0.583 0.000 0.833 24 G HN 0.209 nan 8.290 nan 0.000 0.552 25 Y N -0.178 119.858 120.300 -0.439 0.000 2.352 25 Y HA 0.761 5.312 4.550 0.001 0.000 0.326 25 Y C -0.687 174.878 175.900 -0.559 0.000 1.166 25 Y CA -1.945 56.035 58.100 -0.201 0.000 1.182 25 Y CB 1.298 39.784 38.460 0.043 0.000 1.216 25 Y HN 0.318 nan 8.280 nan 0.000 0.474 26 F N 4.015 123.691 119.950 -0.456 0.000 2.523 26 F HA 0.214 4.741 4.527 0.001 0.000 0.322 26 F C -0.452 175.112 175.800 -0.394 0.000 1.361 26 F CA -0.981 56.712 58.000 -0.512 0.000 1.151 26 F CB 0.476 39.254 39.000 -0.370 0.000 1.391 26 F HN 0.349 nan 8.300 nan 0.000 0.566 27 D N 0.834 121.105 120.400 -0.214 0.000 2.347 27 D HA 0.461 5.101 4.640 0.001 0.000 0.235 27 D C 1.082 177.471 176.300 0.148 0.000 1.149 27 D CA 0.916 54.869 54.000 -0.078 0.000 0.850 27 D CB 1.286 42.025 40.800 -0.102 0.000 1.061 27 D HN 0.671 nan 8.370 nan 0.000 0.487 28 G N 3.936 112.822 108.800 0.143 0.000 2.225 28 G HA2 -0.311 3.649 3.960 0.001 0.000 0.254 28 G HA3 -0.311 3.649 3.960 0.001 0.000 0.254 28 G C 0.867 175.878 174.900 0.185 0.000 0.988 28 G CA -0.104 45.093 45.100 0.162 0.000 0.625 28 G HN 0.804 nan 8.290 nan 0.000 0.527 29 I N 0.899 121.637 120.570 0.280 0.000 6.945 29 I HA -0.218 3.953 4.170 0.001 0.000 0.126 29 I C 0.967 177.190 176.117 0.177 0.000 1.748 29 I CA 1.062 62.548 61.300 0.309 0.000 2.254 29 I CB -1.960 36.129 38.000 0.147 0.000 3.408 29 I HN 0.923 nan 8.210 nan 0.000 0.230 30 H N 1.445 120.596 119.070 0.134 0.000 2.344 30 H HA 0.489 5.045 4.556 0.000 0.000 0.333 30 H C 1.203 176.537 175.328 0.011 0.000 1.607 30 H CA -0.599 55.444 56.048 -0.009 0.000 1.455 30 H CB 0.450 30.137 29.762 -0.125 0.000 1.716 30 H HN -0.021 nan 8.280 nan 0.000 0.646 31 K N 0.032 120.602 120.400 0.284 0.000 2.103 31 K HA -0.078 4.242 4.320 0.001 0.000 0.207 31 K C 2.228 178.958 176.600 0.216 0.000 1.048 31 K CA 1.305 57.706 56.287 0.189 0.000 0.930 31 K CB -0.948 31.619 32.500 0.112 0.000 0.716 31 K HN 0.867 nan 8.250 nan 0.000 0.444 32 G N 0.306 109.342 108.800 0.394 0.000 2.421 32 G HA2 -0.247 3.713 3.960 0.001 0.000 0.216 32 G HA3 -0.247 3.713 3.960 0.001 0.000 0.216 32 G C 1.362 176.351 174.900 0.150 0.000 1.171 32 G CA 0.867 46.119 45.100 0.252 0.000 0.775 32 G HN 0.480 nan 8.290 nan 0.000 0.543 33 H N 0.066 119.115 119.070 -0.034 0.000 2.387 33 H HA -0.047 4.509 4.556 0.000 0.000 0.299 33 H C 2.888 178.297 175.328 0.137 0.000 1.090 33 H CA 1.214 57.264 56.048 0.004 0.000 1.332 33 H CB 0.133 29.911 29.762 0.026 0.000 1.386 33 H HN 0.396 nan 8.280 nan 0.000 0.516 34 Q N 0.348 120.326 119.800 0.297 0.000 2.170 34 Q HA -0.175 4.165 4.340 0.001 0.000 0.203 34 Q C 2.090 178.214 176.000 0.208 0.000 0.976 34 Q CA 1.243 57.226 55.803 0.300 0.000 0.858 34 Q CB 0.115 28.971 28.738 0.197 0.000 0.907 34 Q HN 0.365 nan 8.270 nan 0.000 0.433 35 E N 1.136 121.420 120.200 0.139 0.000 2.072 35 E HA -0.132 4.218 4.350 0.001 0.000 0.191 35 E C 1.730 178.355 176.600 0.042 0.000 0.985 35 E CA 0.907 57.360 56.400 0.088 0.000 0.801 35 E CB -0.184 29.562 29.700 0.077 0.000 0.750 35 E HN 0.302 nan 8.360 nan 0.000 0.452 36 L N -0.465 120.746 121.223 -0.019 0.000 2.013 36 L HA -0.198 4.142 4.340 0.001 0.000 0.212 36 L C 2.288 179.018 176.870 -0.234 0.000 1.073 36 L CA 1.418 56.155 54.840 -0.172 0.000 0.753 36 L CB -0.617 41.255 42.059 -0.311 0.000 0.890 36 L HN 0.173 nan 8.230 nan 0.000 0.432 37 F N -0.277 119.703 119.950 0.051 0.000 2.186 37 F HA -0.153 4.374 4.527 0.001 0.000 0.299 37 F C 2.788 178.594 175.800 0.011 0.000 1.090 37 F CA 1.164 59.169 58.000 0.008 0.000 1.307 37 F CB -0.653 38.333 39.000 -0.024 0.000 1.019 37 F HN -0.033 nan 8.300 nan 0.000 0.489 38 R N 0.518 121.122 120.500 0.173 0.000 2.117 38 R HA -0.155 4.185 4.340 0.001 0.000 0.243 38 R C 2.017 178.360 176.300 0.071 0.000 1.143 38 R CA 1.666 57.828 56.100 0.104 0.000 0.968 38 R CB -0.504 29.844 30.300 0.081 0.000 0.863 38 R HN 0.212 nan 8.270 nan 0.000 0.444 39 V N 0.649 120.593 119.914 0.050 0.000 2.453 39 V HA -0.128 3.992 4.120 0.001 0.000 0.247 39 V C 2.426 178.542 176.094 0.036 0.000 1.048 39 V CA 1.662 63.982 62.300 0.033 0.000 1.049 39 V CB -0.360 31.472 31.823 0.015 0.000 0.672 39 V HN 0.524 nan 8.190 nan 0.000 0.457 40 A N 0.150 122.992 122.820 0.036 0.000 1.933 40 A HA -0.220 4.100 4.320 0.001 0.000 0.218 40 A C 2.073 179.699 177.584 0.070 0.000 1.175 40 A CA 1.877 53.944 52.037 0.051 0.000 0.628 40 A CB -0.651 18.387 19.000 0.064 0.000 0.814 40 A HN 0.610 nan 8.150 nan 0.000 0.444 41 N N -0.514 118.236 118.700 0.084 0.000 2.244 41 N HA -0.140 4.600 4.740 0.001 0.000 0.183 41 N C 1.720 177.258 175.510 0.046 0.000 1.016 41 N CA 1.271 54.359 53.050 0.063 0.000 0.866 41 N CB -0.140 38.383 38.487 0.061 0.000 0.980 41 N HN 0.562 nan 8.380 nan 0.000 0.430 42 K N 0.843 121.270 120.400 0.045 0.000 2.288 42 K HA 0.037 4.358 4.320 0.001 0.000 0.201 42 K C 1.673 178.295 176.600 0.036 0.000 1.048 42 K CA 0.648 56.957 56.287 0.036 0.000 0.956 42 K CB 0.150 32.671 32.500 0.034 0.000 0.746 42 K HN 0.056 nan 8.250 nan 0.000 0.461 43 A N 0.178 123.022 122.820 0.041 0.000 2.044 43 A HA 0.196 4.516 4.320 0.001 0.000 0.213 43 A C 1.926 179.537 177.584 0.044 0.000 1.169 43 A CA 0.791 52.854 52.037 0.044 0.000 0.724 43 A CB -0.013 19.017 19.000 0.049 0.000 0.840 43 A HN 0.292 nan 8.150 nan 0.000 0.463 44 A N -0.403 122.443 122.820 0.043 0.000 2.235 44 A HA 0.120 4.440 4.320 0.001 0.000 0.208 44 A C 1.939 179.542 177.584 0.031 0.000 1.172 44 A CA 0.667 52.728 52.037 0.039 0.000 0.786 44 A CB -0.383 18.640 19.000 0.039 0.000 0.804 44 A HN 0.490 nan 8.150 nan 0.000 0.479 45 R N 0.037 120.555 120.500 0.029 0.000 2.062 45 R HA -0.072 4.268 4.340 0.001 0.000 0.229 45 R C 2.270 178.582 176.300 0.021 0.000 1.128 45 R CA 1.598 57.712 56.100 0.023 0.000 0.960 45 R CB -0.215 30.098 30.300 0.022 0.000 0.855 45 R HN 0.562 nan 8.270 nan 0.000 0.432 46 K N 0.493 120.907 120.400 0.024 0.000 2.020 46 K HA -0.190 4.130 4.320 0.001 0.000 0.212 46 K C 0.379 176.991 176.600 0.020 0.000 1.050 46 K CA 2.064 58.364 56.287 0.021 0.000 0.929 46 K CB 0.054 32.568 32.500 0.024 0.000 0.714 46 K HN 0.097 nan 8.250 nan 0.000 0.443 47 D N -0.027 120.387 120.400 0.024 0.000 2.431 47 D HA 0.126 4.766 4.640 0.001 0.000 0.213 47 D C 0.214 176.527 176.300 0.021 0.000 1.130 47 D CA -0.052 53.961 54.000 0.022 0.000 0.834 47 D CB 0.458 41.273 40.800 0.026 0.000 0.985 47 D HN 0.237 nan 8.370 nan 0.000 0.504 48 L N 0.729 121.964 121.223 0.020 0.000 3.843 48 L HA -0.241 4.100 4.340 0.001 0.000 0.411 48 L C -0.270 176.612 176.870 0.019 0.000 1.205 48 L CA 0.169 55.019 54.840 0.017 0.000 0.945 48 L CB -1.301 40.765 42.059 0.012 0.000 1.929 48 L HN 0.160 nan 8.230 nan 0.000 0.934 49 L N 1.902 123.141 121.223 0.027 0.000 2.455 49 L HA 0.224 4.565 4.340 0.001 0.000 0.272 49 L C -1.211 175.675 176.870 0.027 0.000 1.174 49 L CA -1.207 53.651 54.840 0.031 0.000 0.869 49 L CB -0.014 42.071 42.059 0.044 0.000 1.130 49 L HN -0.029 nan 8.230 nan 0.000 0.474 50 P HA 0.237 nan 4.420 nan 0.000 0.276 50 P C -0.722 176.589 177.300 0.019 0.000 1.261 50 P CA -0.334 62.773 63.100 0.011 0.000 0.800 50 P CB 1.239 32.941 31.700 0.004 0.000 1.066 51 I N 0.960 121.533 120.570 0.006 0.000 2.354 51 I HA 0.349 4.519 4.170 0.001 0.000 0.292 51 I C 0.513 176.627 176.117 -0.005 0.000 0.989 51 I CA -0.952 60.362 61.300 0.023 0.000 1.188 51 I CB 1.711 39.738 38.000 0.046 0.000 1.342 51 I HN 0.162 nan 8.210 nan 0.000 0.457 52 V N 5.582 125.509 119.914 0.021 0.000 2.962 52 V HA 0.850 4.970 4.120 0.001 0.000 0.313 52 V C -0.868 175.244 176.094 0.030 0.000 1.099 52 V CA -0.323 61.978 62.300 0.002 0.000 0.971 52 V CB 2.356 34.229 31.823 0.083 0.000 1.028 52 V HN 0.511 nan 8.190 nan 0.000 0.430 56 F N 1.826 121.967 119.950 0.318 0.000 2.538 56 F HA 0.531 5.059 4.527 0.001 0.000 0.325 56 F C 1.620 177.574 175.800 0.256 0.000 1.066 56 F CA -1.027 57.102 58.000 0.215 0.000 0.946 56 F CB 1.128 40.196 39.000 0.113 0.000 1.199 56 F HN 0.436 nan 8.300 nan 0.000 0.473 57 N N 0.441 119.357 118.700 0.360 0.000 2.166 57 N HA -0.094 4.647 4.740 0.001 0.000 0.186 57 N C -0.035 175.715 175.510 0.401 0.000 1.019 57 N CA 1.182 54.404 53.050 0.287 0.000 0.856 57 N CB 0.037 38.654 38.487 0.216 0.000 0.993 57 N HN 0.566 nan 8.380 nan 0.000 0.426 58 E N -0.612 119.803 120.200 0.357 0.000 2.393 58 E HA 0.161 4.512 4.350 0.001 0.000 0.273 58 E C -0.854 175.767 176.600 0.036 0.000 0.918 58 E CA -0.602 55.941 56.400 0.239 0.000 0.773 58 E CB 1.939 31.696 29.700 0.095 0.000 1.275 58 E HN -0.091 nan 8.360 nan 0.000 0.451 59 S N 1.464 117.092 115.700 -0.120 0.000 2.573 59 S HA -0.001 4.469 4.470 0.001 0.000 0.297 59 S C -1.618 172.657 174.600 -0.541 0.000 1.280 59 S CA -0.539 57.470 58.200 -0.318 0.000 1.061 59 S CB 0.259 63.303 63.200 -0.258 0.000 0.812 59 S HN 0.181 nan 8.310 nan 0.000 0.500 60 P HA -0.023 nan 4.420 nan 0.000 0.225 60 P C 0.745 177.627 177.300 -0.697 0.000 1.148 60 P CA 1.048 63.397 63.100 -1.252 0.000 0.779 60 P CB 0.064 30.625 31.700 -1.898 0.000 0.780 61 K N -0.549 119.569 120.400 -0.469 0.000 2.209 61 K HA -0.062 4.258 4.320 0.001 0.000 0.204 61 K C 1.846 178.320 176.600 -0.211 0.000 1.048 61 K CA 0.943 57.054 56.287 -0.294 0.000 0.940 61 K CB -0.492 31.869 32.500 -0.232 0.000 0.729 61 K HN 0.222 nan 8.250 nan 0.000 0.451 62 I N 0.774 121.203 120.570 -0.234 0.000 2.454 62 I HA -0.250 3.921 4.170 0.001 0.000 0.254 62 I C 2.210 178.293 176.117 -0.057 0.000 1.156 62 I CA 0.989 62.200 61.300 -0.149 0.000 1.433 62 I CB -0.237 37.623 38.000 -0.234 0.000 1.082 62 I HN 0.155 nan 8.210 nan 0.000 0.432 63 A N -0.049 122.737 122.820 -0.058 0.000 2.169 63 A HA 0.220 4.541 4.320 0.001 0.000 0.210 63 A C 2.007 179.601 177.584 0.017 0.000 1.168 63 A CA 0.314 52.368 52.037 0.030 0.000 0.813 63 A CB -0.027 19.068 19.000 0.159 0.000 0.861 63 A HN 0.373 nan 8.150 nan 0.000 0.481 64 L N -1.229 119.970 121.223 -0.040 0.000 2.609 64 L HA 0.312 4.652 4.340 0.001 0.000 0.230 64 L C 0.207 177.054 176.870 -0.039 0.000 1.087 64 L CA 0.254 55.071 54.840 -0.039 0.000 0.874 64 L CB 0.272 42.278 42.059 -0.089 0.000 1.114 64 L HN 0.226 nan 8.230 nan 0.000 0.488 65 E N -0.227 119.950 120.200 -0.039 0.000 2.367 65 E HA 0.374 4.724 4.350 0.001 0.000 0.273 65 E C -2.427 174.179 176.600 0.010 0.000 0.903 65 E CA -2.058 54.325 56.400 -0.030 0.000 0.764 65 E CB 2.046 31.709 29.700 -0.063 0.000 1.252 65 E HN -0.204 nan 8.360 nan 0.000 0.446 66 P HA -0.154 nan 4.420 nan 0.000 0.264 66 P C -1.030 176.327 177.300 0.096 0.000 1.179 66 P CA 0.347 63.484 63.100 0.062 0.000 0.763 66 P CB 0.120 31.845 31.700 0.041 0.000 0.806 67 Y N 3.939 124.259 120.300 0.033 0.000 2.526 67 Y HA 0.241 4.792 4.550 0.000 0.000 0.330 67 Y C -0.021 175.946 175.900 0.112 0.000 1.156 67 Y CA 0.439 58.573 58.100 0.058 0.000 1.419 67 Y CB -0.006 38.491 38.460 0.062 0.000 1.250 67 Y HN 0.412 nan 8.280 nan 0.000 0.540 68 H N 8.136 126.694 119.070 -0.853 0.000 2.947 68 H HA 0.278 4.834 4.556 0.001 0.000 0.354 68 H C -2.360 172.493 175.328 -0.793 0.000 1.085 68 H CA -2.363 53.151 56.048 -0.888 0.000 1.253 68 H CB 2.625 32.174 29.762 -0.355 0.000 1.757 68 H HN 0.389 nan 8.280 nan 0.000 0.523 69 P HA -0.165 nan 4.420 nan 0.000 0.217 69 P C 0.718 178.158 177.300 0.234 0.000 1.151 69 P CA 1.309 64.473 63.100 0.108 0.000 0.849 69 P CB 0.480 32.212 31.700 0.052 0.000 0.787 70 D N -0.739 119.823 120.400 0.269 0.000 2.263 70 D HA -0.083 4.557 4.640 0.001 0.000 0.208 70 D C 1.941 178.202 176.300 -0.066 0.000 0.971 70 D CA 0.604 54.602 54.000 -0.004 0.000 0.867 70 D CB -0.764 39.926 40.800 -0.183 0.000 0.929 70 D HN 0.222 nan 8.370 nan 0.000 0.492 71 L N -0.751 120.429 121.223 -0.073 0.000 2.265 71 L HA -0.109 4.231 4.340 0.001 0.000 0.215 71 L C 1.315 178.015 176.870 -0.284 0.000 1.117 71 L CA 0.517 55.244 54.840 -0.187 0.000 0.782 71 L CB -0.266 41.660 42.059 -0.222 0.000 0.914 71 L HN -0.012 nan 8.230 nan 0.000 0.441 72 F N -0.204 119.721 119.950 -0.041 0.000 2.773 72 F HA 0.142 4.670 4.527 0.001 0.000 0.304 72 F C 0.821 176.528 175.800 -0.154 0.000 1.129 72 F CA 0.028 58.001 58.000 -0.046 0.000 1.378 72 F CB -0.139 38.893 39.000 0.053 0.000 1.095 72 F HN -0.088 nan 8.300 nan 0.000 0.565 73 L N 0.363 121.487 121.223 -0.166 0.000 2.289 73 L HA 0.305 4.646 4.340 0.001 0.000 0.285 73 L C -0.041 176.633 176.870 -0.325 0.000 1.049 73 L CA -0.404 54.218 54.840 -0.362 0.000 0.804 73 L CB 0.774 42.294 42.059 -0.898 0.000 1.195 73 L HN 0.024 nan 8.230 nan 0.000 0.428 74 H N 3.411 122.445 119.070 -0.061 0.000 2.529 74 H HA 0.323 4.879 4.556 0.001 0.000 0.348 74 H C 0.888 176.340 175.328 0.207 0.000 1.152 74 H CA -0.558 55.559 56.048 0.115 0.000 1.202 74 H CB 2.626 32.446 29.762 0.096 0.000 1.562 74 H HN 0.585 nan 8.280 nan 0.000 0.515 75 I N 1.109 121.914 120.570 0.392 0.000 2.179 75 I HA -0.174 3.996 4.170 0.001 0.000 0.242 75 I C 0.604 176.843 176.117 0.203 0.000 1.088 75 I CA 1.426 62.906 61.300 0.299 0.000 1.357 75 I CB 0.163 38.270 38.000 0.179 0.000 1.051 75 I HN 0.164 nan 8.210 nan 0.000 0.409 76 L N 0.826 122.155 121.223 0.177 0.000 2.354 76 L HA 0.295 4.635 4.340 0.001 0.000 0.269 76 L C -0.436 176.468 176.870 0.057 0.000 1.005 76 L CA -1.056 53.848 54.840 0.106 0.000 0.819 76 L CB 1.543 43.650 42.059 0.081 0.000 1.311 76 L HN 0.198 nan 8.230 nan 0.000 0.423 77 N N 2.156 120.871 118.700 0.025 0.000 2.399 77 N HA 0.192 4.932 4.740 0.001 0.000 0.250 77 N C -2.305 173.168 175.510 -0.061 0.000 1.272 77 N CA -1.511 51.522 53.050 -0.028 0.000 0.928 77 N CB 0.165 38.645 38.487 -0.011 0.000 1.158 77 N HN 0.181 nan 8.380 nan 0.000 0.463 78 P HA -0.122 nan 4.420 nan 0.000 0.215 78 P C 1.061 178.328 177.300 -0.055 0.000 1.157 78 P CA 2.539 65.588 63.100 -0.087 0.000 0.868 78 P CB -0.166 31.486 31.700 -0.079 0.000 0.788 79 A N -0.151 122.645 122.820 -0.039 0.000 1.940 79 A HA -0.222 4.099 4.320 0.001 0.000 0.219 79 A C 2.188 179.758 177.584 -0.023 0.000 1.176 79 A CA 1.607 53.626 52.037 -0.030 0.000 0.631 79 A CB -1.023 17.966 19.000 -0.019 0.000 0.814 79 A HN 0.087 nan 8.150 nan 0.000 0.446 80 E N -0.545 119.649 120.200 -0.010 0.000 2.107 80 E HA -0.133 4.217 4.350 0.001 0.000 0.191 80 E C 2.153 178.749 176.600 -0.006 0.000 0.982 80 E CA 0.816 57.222 56.400 0.010 0.000 0.809 80 E CB -0.354 29.369 29.700 0.038 0.000 0.756 80 E HN 0.691 nan 8.360 nan 0.000 0.459 81 R N 1.190 121.678 120.500 -0.021 0.000 2.083 81 R HA -0.170 4.170 4.340 0.001 0.000 0.237 81 R C 2.244 178.496 176.300 -0.080 0.000 1.137 81 R CA 1.854 57.931 56.100 -0.038 0.000 0.951 81 R CB -0.141 30.132 30.300 -0.045 0.000 0.851 81 R HN 0.145 nan 8.270 nan 0.000 0.434 82 E N 0.293 120.442 120.200 -0.085 0.000 2.077 82 E HA -0.261 4.090 4.350 0.001 0.000 0.193 82 E C 2.180 178.712 176.600 -0.113 0.000 0.989 82 E CA 1.140 57.473 56.400 -0.112 0.000 0.800 82 E CB -0.094 29.551 29.700 -0.093 0.000 0.746 82 E HN 0.275 nan 8.360 nan 0.000 0.452 83 R N 0.543 120.997 120.500 -0.076 0.000 2.083 83 R HA -0.165 4.175 4.340 0.001 0.000 0.237 83 R C 2.289 178.540 176.300 -0.082 0.000 1.137 83 R CA 1.904 57.965 56.100 -0.065 0.000 0.951 83 R CB 0.009 30.293 30.300 -0.027 0.000 0.851 83 R HN 0.074 nan 8.270 nan 0.000 0.434 84 K N 0.078 120.432 120.400 -0.076 0.000 2.062 84 K HA -0.076 4.244 4.320 0.001 0.000 0.205 84 K C 2.147 178.641 176.600 -0.177 0.000 1.051 84 K CA 1.079 57.316 56.287 -0.083 0.000 0.941 84 K CB -0.044 32.438 32.500 -0.031 0.000 0.719 84 K HN 0.210 nan 8.250 nan 0.000 0.440 85 L N 1.080 122.155 121.223 -0.245 0.000 2.093 85 L HA -0.159 4.181 4.340 0.001 0.000 0.208 85 L C 2.563 179.195 176.870 -0.397 0.000 1.085 85 L CA 1.086 55.662 54.840 -0.440 0.000 0.755 85 L CB -0.296 41.488 42.059 -0.459 0.000 0.904 85 L HN 0.160 nan 8.230 nan 0.000 0.435 86 K N 0.505 120.751 120.400 -0.257 0.000 2.009 86 K HA -0.217 4.103 4.320 0.001 0.000 0.210 86 K C 2.281 178.771 176.600 -0.183 0.000 1.049 86 K CA 1.543 57.709 56.287 -0.201 0.000 0.929 86 K CB -0.037 32.379 32.500 -0.140 0.000 0.714 86 K HN 0.158 nan 8.250 nan 0.000 0.440 87 R N 0.322 120.731 120.500 -0.152 0.000 2.139 87 R HA -0.130 4.210 4.340 0.001 0.000 0.243 87 R C 1.954 178.166 176.300 -0.146 0.000 1.145 87 R CA 1.360 57.388 56.100 -0.120 0.000 0.976 87 R CB -0.068 30.183 30.300 -0.082 0.000 0.866 87 R HN 0.219 nan 8.270 nan 0.000 0.449 88 E N -1.082 118.969 120.200 -0.248 0.000 2.347 88 E HA -0.028 4.323 4.350 0.001 0.000 0.196 88 E C 1.252 177.699 176.600 -0.255 0.000 1.008 88 E CA 0.999 57.224 56.400 -0.292 0.000 0.852 88 E CB 0.327 29.628 29.700 -0.665 0.000 0.783 88 E HN 0.576 nan 8.360 nan 0.000 0.505 89 G N -0.159 108.489 108.800 -0.253 0.000 2.192 89 G HA2 -0.236 3.725 3.960 0.001 0.000 0.193 89 G HA3 -0.236 3.725 3.960 0.001 0.000 0.193 89 G C 0.329 175.118 174.900 -0.184 0.000 0.999 89 G CA 0.119 45.122 45.100 -0.161 0.000 0.659 89 G HN 0.132 nan 8.290 nan 0.000 0.503 90 V N 1.048 120.774 119.914 -0.314 0.000 2.673 90 V HA 0.215 4.336 4.120 0.001 0.000 0.303 90 V C 1.349 177.325 176.094 -0.198 0.000 1.046 90 V CA 1.373 63.508 62.300 -0.275 0.000 1.126 90 V CB 1.319 32.894 31.823 -0.413 0.000 0.934 90 V HN 0.491 nan 8.190 nan 0.000 0.487 91 E N 2.176 122.284 120.200 -0.154 0.000 2.399 91 E HA 0.165 4.516 4.350 0.001 0.000 0.205 91 E C -0.009 176.490 176.600 -0.169 0.000 0.906 91 E CA 0.148 56.468 56.400 -0.133 0.000 0.998 91 E CB 0.765 30.415 29.700 -0.084 0.000 1.002 91 E HN 0.773 nan 8.360 nan 0.000 0.501 92 E N 1.130 121.198 120.200 -0.220 0.000 2.246 92 E HA 0.357 4.707 4.350 0.001 0.000 0.266 92 E C -1.572 174.735 176.600 -0.487 0.000 0.880 92 E CA -0.628 55.542 56.400 -0.383 0.000 0.762 92 E CB 2.525 31.976 29.700 -0.415 0.000 1.180 92 E HN -0.128 nan 8.360 nan 0.000 0.416 93 L N 3.956 124.865 121.223 -0.524 0.000 2.342 93 L HA 0.396 4.736 4.340 0.001 0.000 0.276 93 L C -1.851 174.756 176.870 -0.437 0.000 0.997 93 L CA -0.579 54.013 54.840 -0.413 0.000 0.838 93 L CB 0.278 42.175 42.059 -0.270 0.000 1.224 93 L HN 0.401 nan 8.230 nan 0.000 0.416 94 Y N 5.341 125.612 120.300 -0.049 0.000 2.320 94 Y HA 0.563 5.114 4.550 0.001 0.000 0.334 94 Y C -0.203 175.667 175.900 -0.051 0.000 1.055 94 Y CA -0.648 57.437 58.100 -0.025 0.000 1.143 94 Y CB 1.167 39.635 38.460 0.013 0.000 1.193 94 Y HN 0.385 nan 8.280 nan 0.000 0.477 95 L N 5.497 126.789 121.223 0.115 0.000 2.305 95 L HA 0.537 4.877 4.340 0.001 0.000 0.284 95 L C -0.991 175.928 176.870 0.082 0.000 1.013 95 L CA -0.775 54.096 54.840 0.053 0.000 0.819 95 L CB 1.501 43.587 42.059 0.046 0.000 1.227 95 L HN 0.505 nan 8.230 nan 0.000 0.417 96 L N 2.414 123.666 121.223 0.049 0.000 2.370 96 L HA 0.579 4.920 4.340 0.001 0.000 0.266 96 L C -0.766 176.233 176.870 0.216 0.000 1.002 96 L CA -0.269 54.633 54.840 0.104 0.000 0.818 96 L CB 2.024 44.104 42.059 0.035 0.000 1.325 96 L HN 0.341 nan 8.230 nan 0.000 0.418 97 D N 3.003 123.508 120.400 0.175 0.000 2.390 97 D HA 0.123 4.763 4.640 0.001 0.000 0.249 97 D C -0.793 175.575 176.300 0.113 0.000 1.144 97 D CA 0.469 54.576 54.000 0.179 0.000 0.880 97 D CB 0.693 41.570 40.800 0.128 0.000 1.182 97 D HN 0.417 nan 8.370 nan 0.000 0.451 98 F N 2.467 122.338 119.950 -0.132 0.000 2.472 98 F HA 0.166 4.693 4.527 0.001 0.000 0.364 98 F C 0.661 176.359 175.800 -0.170 0.000 1.090 98 F CA -0.034 57.702 58.000 -0.440 0.000 1.188 98 F CB 0.407 38.894 39.000 -0.854 0.000 1.105 98 F HN 0.206 nan 8.300 nan 0.000 0.536 99 S N 2.557 118.153 115.700 -0.173 0.000 2.704 99 S HA 0.396 4.866 4.470 0.001 0.000 0.296 99 S C 0.476 175.057 174.600 -0.031 0.000 1.138 99 S CA -0.437 57.760 58.200 -0.005 0.000 0.875 99 S CB 1.485 64.704 63.200 0.032 0.000 1.151 99 S HN 0.528 nan 8.310 nan 0.000 0.500 100 S N 0.500 116.213 115.700 0.022 0.000 2.368 100 S HA -0.133 4.338 4.470 0.001 0.000 0.225 100 S C 1.856 176.448 174.600 -0.013 0.000 1.030 100 S CA 1.719 59.927 58.200 0.014 0.000 0.999 100 S CB -0.620 62.594 63.200 0.024 0.000 0.844 100 S HN 0.718 nan 8.310 nan 0.000 0.459 101 Q N 0.524 120.329 119.800 0.010 0.000 2.050 101 Q HA -0.010 4.330 4.340 0.001 0.000 0.202 101 Q C 1.789 177.782 176.000 -0.011 0.000 0.980 101 Q CA 1.493 57.305 55.803 0.014 0.000 0.840 101 Q CB -0.555 28.215 28.738 0.053 0.000 0.898 101 Q HN 0.600 nan 8.270 nan 0.000 0.424 102 F N -0.041 119.813 119.950 -0.161 0.000 2.171 102 F HA -0.147 4.381 4.527 0.001 0.000 0.300 102 F C 1.800 177.365 175.800 -0.392 0.000 1.090 102 F CA 1.373 59.223 58.000 -0.250 0.000 1.293 102 F CB -0.240 38.528 39.000 -0.387 0.000 1.013 102 F HN 0.109 nan 8.300 nan 0.000 0.486 103 A N -0.304 122.314 122.820 -0.336 0.000 1.969 103 A HA -0.136 4.184 4.320 0.001 0.000 0.218 103 A C 2.229 179.693 177.584 -0.201 0.000 1.169 103 A CA 1.504 53.369 52.037 -0.287 0.000 0.635 103 A CB -1.222 17.755 19.000 -0.039 0.000 0.810 103 A HN 0.484 nan 8.150 nan 0.000 0.445 104 S N -0.432 115.174 115.700 -0.157 0.000 2.607 104 S HA 0.211 4.681 4.470 0.001 0.000 0.224 104 S C 0.515 175.037 174.600 -0.129 0.000 0.969 104 S CA -0.296 57.839 58.200 -0.109 0.000 0.927 104 S CB -0.726 62.439 63.200 -0.059 0.000 0.772 104 S HN 0.370 nan 8.310 nan 0.000 0.533 105 L N 2.375 123.469 121.223 -0.216 0.000 2.462 105 L HA 0.233 4.574 4.340 0.001 0.000 0.272 105 L C 1.076 177.870 176.870 -0.125 0.000 1.166 105 L CA -0.282 54.463 54.840 -0.159 0.000 0.880 105 L CB 0.360 42.288 42.059 -0.218 0.000 1.142 105 L HN 0.117 nan 8.230 nan 0.000 0.473 106 T N 1.832 116.363 114.554 -0.038 0.000 2.726 106 T HA 0.239 4.589 4.350 0.001 0.000 0.294 106 T C 1.293 176.010 174.700 0.027 0.000 1.013 106 T CA 0.239 62.321 62.100 -0.030 0.000 0.996 106 T CB 1.308 70.185 68.868 0.014 0.000 1.016 106 T HN 0.738 nan 8.240 nan 0.000 0.529 107 A N 1.123 123.904 122.820 -0.066 0.000 1.948 107 A HA -0.149 4.172 4.320 0.001 0.000 0.220 107 A C 2.281 179.950 177.584 0.141 0.000 1.177 107 A CA 2.135 54.152 52.037 -0.032 0.000 0.636 107 A CB -0.855 17.755 19.000 -0.650 0.000 0.815 107 A HN 0.916 nan 8.150 nan 0.000 0.449 108 Q N -0.998 118.900 119.800 0.164 0.000 2.046 108 Q HA -0.191 4.150 4.340 0.001 0.000 0.200 108 Q C 2.029 178.213 176.000 0.306 0.000 0.975 108 Q CA 1.673 57.693 55.803 0.363 0.000 0.836 108 Q CB -0.095 28.872 28.738 0.382 0.000 0.896 108 Q HN 0.732 nan 8.270 nan 0.000 0.428 109 E N 0.033 120.362 120.200 0.214 0.000 2.130 109 E HA -0.209 4.141 4.350 0.001 0.000 0.196 109 E C 1.446 178.184 176.600 0.230 0.000 0.998 109 E CA 1.148 57.653 56.400 0.175 0.000 0.806 109 E CB -0.254 29.512 29.700 0.110 0.000 0.738 109 E HN 0.304 nan 8.360 nan 0.000 0.459 110 F N -0.185 119.846 119.950 0.136 0.000 2.134 110 F HA -0.149 4.378 4.527 0.000 0.000 0.299 110 F C 1.645 177.524 175.800 0.131 0.000 1.097 110 F CA 1.284 59.358 58.000 0.123 0.000 1.264 110 F CB -0.289 38.748 39.000 0.061 0.000 1.001 110 F HN -0.025 nan 8.300 nan 0.000 0.479 111 F N 0.284 120.217 119.950 -0.028 0.000 2.163 111 F HA -0.023 4.505 4.527 0.001 0.000 0.297 111 F C 2.563 178.339 175.800 -0.041 0.000 1.094 111 F CA 1.205 59.155 58.000 -0.084 0.000 1.290 111 F CB -1.037 38.038 39.000 0.125 0.000 1.017 111 F HN 0.012 nan 8.300 nan 0.000 0.483 112 A N -1.184 121.767 122.820 0.218 0.000 2.178 112 A HA -0.088 4.232 4.320 0.001 0.000 0.218 112 A C 1.867 179.459 177.584 0.015 0.000 1.157 112 A CA 2.164 54.276 52.037 0.124 0.000 0.689 112 A CB -0.778 18.297 19.000 0.125 0.000 0.787 112 A HN 0.392 nan 8.150 nan 0.000 0.465 113 T N -3.071 111.452 114.554 -0.052 0.000 3.397 113 T HA 0.169 4.520 4.350 0.001 0.000 0.233 113 T C 1.524 176.034 174.700 -0.317 0.000 0.969 113 T CA 0.711 62.711 62.100 -0.167 0.000 1.316 113 T CB -0.274 68.535 68.868 -0.098 0.000 1.175 113 T HN 0.335 nan 8.240 nan 0.000 0.381 114 Y N 1.209 121.308 120.300 -0.335 0.000 2.243 114 Y HA 0.090 4.640 4.550 0.001 0.000 0.293 114 Y C 2.343 177.988 175.900 -0.426 0.000 1.124 114 Y CA 0.378 58.268 58.100 -0.350 0.000 1.159 114 Y CB -0.197 38.093 38.460 -0.283 0.000 1.008 114 Y HN 0.131 nan 8.280 nan 0.000 0.527 115 I N 0.569 120.834 120.570 -0.508 0.000 2.179 115 I HA -0.289 3.881 4.170 0.001 0.000 0.242 115 I C 2.184 178.221 176.117 -0.133 0.000 1.088 115 I CA 1.460 62.520 61.300 -0.399 0.000 1.357 115 I CB -1.239 36.434 38.000 -0.545 0.000 1.051 115 I HN 0.194 nan 8.210 nan 0.000 0.409 116 K N 0.593 120.947 120.400 -0.077 0.000 2.009 116 K HA -0.079 4.241 4.320 0.001 0.000 0.210 116 K C 1.287 177.855 176.600 -0.055 0.000 1.049 116 K CA 1.176 57.456 56.287 -0.012 0.000 0.929 116 K CB -0.188 32.310 32.500 -0.003 0.000 0.714 116 K HN 0.332 nan 8.250 nan 0.000 0.440 120 A N 0.693 123.587 122.820 0.124 0.000 2.546 120 A HA 0.132 4.453 4.320 0.001 0.000 0.243 120 A C 1.358 179.159 177.584 0.363 0.000 1.063 120 A CA 0.583 52.722 52.037 0.171 0.000 0.757 120 A CB 0.711 19.726 19.000 0.025 0.000 0.991 120 A HN 0.146 nan 8.150 nan 0.000 0.503 121 K N 1.557 122.135 120.400 0.297 0.000 2.350 121 K HA 0.328 4.649 4.320 0.001 0.000 0.196 121 K C -0.317 176.507 176.600 0.373 0.000 1.084 121 K CA 0.763 57.213 56.287 0.272 0.000 0.967 121 K CB 0.216 32.797 32.500 0.134 0.000 0.950 121 K HN 0.778 nan 8.250 nan 0.000 0.512 122 I N 1.539 122.296 120.570 0.311 0.000 2.569 122 I HA 0.316 4.487 4.170 0.001 0.000 0.290 122 I C -0.933 175.253 176.117 0.114 0.000 1.088 122 I CA -0.759 60.711 61.300 0.283 0.000 1.047 122 I CB 2.404 40.499 38.000 0.159 0.000 1.237 122 I HN -0.133 nan 8.210 nan 0.000 0.421 123 I N 6.422 127.013 120.570 0.035 0.000 2.354 123 I HA 0.368 4.539 4.170 0.001 0.000 0.292 123 I C -0.544 175.536 176.117 -0.061 0.000 0.989 123 I CA -0.702 60.513 61.300 -0.142 0.000 1.188 123 I CB 1.748 39.526 38.000 -0.370 0.000 1.342 123 I HN 0.160 nan 8.210 nan 0.000 0.457 124 V N 6.107 125.968 119.914 -0.088 0.000 2.435 124 V HA 0.853 4.973 4.120 0.001 0.000 0.290 124 V C 0.098 176.099 176.094 -0.155 0.000 1.030 124 V CA -0.372 61.877 62.300 -0.085 0.000 0.881 124 V CB 1.282 33.053 31.823 -0.087 0.000 0.983 124 V HN 0.839 nan 8.190 nan 0.000 0.445 125 A N 3.285 126.033 122.820 -0.120 0.000 2.587 125 A HA 0.896 5.216 4.320 0.001 0.000 0.293 125 A C 0.022 177.588 177.584 -0.030 0.000 1.087 125 A CA -0.170 51.755 52.037 -0.187 0.000 0.692 125 A CB 1.566 20.358 19.000 -0.346 0.000 1.291 125 A HN 1.083 nan 8.150 nan 0.000 0.407 126 G N -0.665 108.134 108.800 -0.002 0.000 2.539 126 G HA2 0.398 4.358 3.960 0.001 0.000 0.258 126 G HA3 0.398 4.358 3.960 0.001 0.000 0.258 126 G C 0.516 175.561 174.900 0.240 0.000 1.202 126 G CA -0.035 45.144 45.100 0.131 0.000 0.851 126 G HN 0.934 nan 8.290 nan 0.000 0.556 127 F N 0.557 120.564 119.950 0.095 0.000 2.120 127 F HA -0.155 4.372 4.527 0.000 0.000 0.300 127 F C 1.992 177.866 175.800 0.124 0.000 1.095 127 F CA 2.088 60.149 58.000 0.102 0.000 1.249 127 F CB 0.173 39.216 39.000 0.073 0.000 0.995 127 F HN 0.404 nan 8.300 nan 0.000 0.480 128 D N -1.221 119.203 120.400 0.039 0.000 2.363 128 D HA -0.154 4.486 4.640 0.001 0.000 0.220 128 D C 0.242 176.555 176.300 0.021 0.000 0.994 128 D CA 0.251 54.209 54.000 -0.071 0.000 0.890 128 D CB -0.664 40.160 40.800 0.042 0.000 0.906 128 D HN 0.271 nan 8.370 nan 0.000 0.530 129 Y N 1.713 122.006 120.300 -0.012 0.000 2.712 129 Y HA 0.021 4.571 4.550 0.001 0.000 0.333 129 Y C 0.130 176.098 175.900 0.114 0.000 1.225 129 Y CA 0.415 58.545 58.100 0.051 0.000 1.499 129 Y CB 0.545 39.044 38.460 0.065 0.000 1.288 129 Y HN -0.335 nan 8.280 nan 0.000 0.575 130 T N 8.220 122.366 114.554 -0.681 0.000 2.921 130 T HA 0.592 4.942 4.350 0.001 0.000 0.297 130 T C -1.606 172.748 174.700 -0.576 0.000 1.013 130 T CA -0.452 61.371 62.100 -0.462 0.000 0.990 130 T CB 0.507 69.211 68.868 -0.274 0.000 1.023 130 T HN 0.492 nan 8.240 nan 0.000 0.447 131 F N -0.253 119.364 119.950 -0.555 0.000 2.678 131 F HA 0.771 5.299 4.527 0.001 0.000 0.308 131 F C 0.018 175.650 175.800 -0.279 0.000 1.118 131 F CA -0.578 57.154 58.000 -0.447 0.000 0.959 131 F CB 0.861 39.612 39.000 -0.415 0.000 1.305 131 F HN 1.006 nan 8.300 nan 0.000 0.443 132 G N 1.428 110.090 108.800 -0.230 0.000 2.728 132 G HA2 0.038 3.998 3.960 0.001 0.000 0.686 132 G HA3 0.038 3.998 3.960 0.001 0.000 0.686 132 G C 0.397 175.161 174.900 -0.228 0.000 1.337 132 G CA -0.223 44.729 45.100 -0.247 0.000 0.861 132 G HN 1.889 nan 8.290 nan 0.000 0.597 133 S N 0.083 115.678 115.700 -0.175 0.000 2.419 133 S HA -0.128 4.342 4.470 0.001 0.000 0.233 133 S C 1.623 176.143 174.600 -0.134 0.000 1.016 133 S CA 1.684 59.805 58.200 -0.131 0.000 0.974 133 S CB -0.079 63.061 63.200 -0.100 0.000 0.786 133 S HN 0.757 nan 8.310 nan 0.000 0.492 134 D N 1.581 121.891 120.400 -0.151 0.000 2.280 134 D HA -0.113 4.528 4.640 0.001 0.000 0.206 134 D C 0.400 176.573 176.300 -0.211 0.000 0.988 134 D CA 0.872 54.777 54.000 -0.159 0.000 0.886 134 D CB -0.474 40.216 40.800 -0.182 0.000 0.914 134 D HN 0.494 nan 8.370 nan 0.000 0.473 135 K N -0.149 120.089 120.400 -0.270 0.000 3.689 135 K HA -0.187 4.133 4.320 0.001 0.000 0.276 135 K C -0.396 175.992 176.600 -0.353 0.000 0.932 135 K CA 0.487 56.599 56.287 -0.292 0.000 0.758 135 K CB -0.277 32.111 32.500 -0.187 0.000 1.500 135 K HN 0.033 nan 8.250 nan 0.000 0.448 136 K N 0.240 120.272 120.400 -0.613 0.000 2.109 136 K HA 0.341 4.661 4.320 0.001 0.000 0.243 136 K C 1.022 177.359 176.600 -0.439 0.000 1.006 136 K CA -0.224 55.723 56.287 -0.566 0.000 0.917 136 K CB 0.998 33.017 32.500 -0.802 0.000 1.081 136 K HN 0.411 nan 8.250 nan 0.000 0.468 137 T N -3.107 111.372 114.554 -0.126 0.000 2.880 137 T HA 0.449 4.799 4.350 0.001 0.000 0.279 137 T C 1.329 176.221 174.700 0.321 0.000 0.990 137 T CA -0.179 61.944 62.100 0.038 0.000 0.938 137 T CB 1.013 69.888 68.868 0.013 0.000 1.206 137 T HN 0.370 nan 8.240 nan 0.000 0.573 138 A N -0.229 122.748 122.820 0.262 0.000 1.972 138 A HA -0.019 4.302 4.320 0.001 0.000 0.219 138 A C 2.247 180.004 177.584 0.289 0.000 1.169 138 A CA 1.752 53.988 52.037 0.331 0.000 0.635 138 A CB -1.178 17.970 19.000 0.248 0.000 0.810 138 A HN 0.964 nan 8.150 nan 0.000 0.446 139 E N 0.174 120.505 120.200 0.219 0.000 2.051 139 E HA -0.170 4.180 4.350 0.001 0.000 0.192 139 E C 1.104 177.843 176.600 0.231 0.000 0.991 139 E CA 1.249 57.767 56.400 0.196 0.000 0.799 139 E CB -0.097 29.689 29.700 0.145 0.000 0.748 139 E HN 0.528 nan 8.360 nan 0.000 0.449 140 D N 0.395 120.959 120.400 0.273 0.000 2.389 140 D HA -0.151 4.489 4.640 0.001 0.000 0.221 140 D C 1.776 178.386 176.300 0.517 0.000 0.974 140 D CA 0.519 54.730 54.000 0.352 0.000 0.923 140 D CB -0.077 40.935 40.800 0.354 0.000 0.892 140 D HN 0.250 nan 8.370 nan 0.000 0.518 141 L N 0.663 122.169 121.223 0.471 0.000 1.989 141 L HA -0.243 4.097 4.340 0.001 0.000 0.211 141 L C 2.317 179.351 176.870 0.274 0.000 1.071 141 L CA 1.507 56.575 54.840 0.381 0.000 0.749 141 L CB -0.427 41.794 42.059 0.270 0.000 0.890 141 L HN -0.029 nan 8.230 nan 0.000 0.431 142 K N 0.026 120.561 120.400 0.224 0.000 2.127 142 K HA -0.202 4.118 4.320 0.001 0.000 0.208 142 K C 1.705 178.363 176.600 0.097 0.000 1.047 142 K CA 1.773 58.158 56.287 0.164 0.000 0.927 142 K CB -0.497 32.077 32.500 0.122 0.000 0.716 142 K HN 0.308 nan 8.250 nan 0.000 0.450 143 N N -0.190 118.551 118.700 0.068 0.000 2.459 143 N HA -0.101 4.640 4.740 0.001 0.000 0.181 143 N C 0.955 176.292 175.510 -0.288 0.000 1.046 143 N CA 1.110 54.090 53.050 -0.117 0.000 0.904 143 N CB -0.000 38.365 38.487 -0.203 0.000 0.964 143 N HN 0.377 nan 8.380 nan 0.000 0.444 144 Y N -1.610 118.598 120.300 -0.152 0.000 2.442 144 Y HA 0.265 4.816 4.550 0.001 0.000 0.250 144 Y C 0.032 175.679 175.900 -0.422 0.000 1.113 144 Y CA -0.382 57.483 58.100 -0.392 0.000 1.273 144 Y CB 0.439 38.464 38.460 -0.724 0.000 1.138 144 Y HN -0.145 nan 8.280 nan 0.000 0.522 145 F N 2.130 121.922 119.950 -0.262 0.000 2.467 145 F HA 0.257 4.784 4.527 0.001 0.000 0.336 145 F C 0.860 176.657 175.800 -0.004 0.000 1.123 145 F CA -2.274 55.680 58.000 -0.077 0.000 0.964 145 F CB 0.981 40.028 39.000 0.078 0.000 1.136 145 F HN 0.051 nan 8.300 nan 0.000 0.447 146 D N 2.525 122.666 120.400 -0.432 0.000 2.117 146 D HA -0.028 4.612 4.640 0.001 0.000 0.198 146 D C 1.187 177.152 176.300 -0.557 0.000 0.982 146 D CA 0.744 54.502 54.000 -0.403 0.000 0.828 146 D CB -0.770 39.846 40.800 -0.306 0.000 0.967 146 D HN 0.577 nan 8.370 nan 0.000 0.464 147 G N 0.108 108.145 108.800 -1.272 0.000 2.621 147 G HA2 0.135 4.095 3.960 0.001 0.000 0.271 147 G HA3 0.135 4.095 3.960 0.001 0.000 0.271 147 G C -0.381 174.414 174.900 -0.175 0.000 1.236 147 G CA -0.552 44.043 45.100 -0.841 0.000 0.958 147 G HN 0.137 nan 8.290 nan 0.000 0.512 148 E N -1.292 118.993 120.200 0.141 0.000 2.360 148 E HA 0.298 4.648 4.350 0.001 0.000 0.269 148 E C -0.837 175.982 176.600 0.365 0.000 1.022 148 E CA -0.238 56.295 56.400 0.222 0.000 0.887 148 E CB 0.894 30.679 29.700 0.142 0.000 0.990 148 E HN 0.041 nan 8.360 nan 0.000 0.426 149 V N 6.553 126.627 119.914 0.266 0.000 2.444 149 V HA 0.353 4.474 4.120 0.001 0.000 0.294 149 V C -0.213 175.961 176.094 0.134 0.000 1.022 149 V CA -0.597 61.829 62.300 0.211 0.000 0.850 149 V CB 1.432 33.394 31.823 0.232 0.000 0.992 149 V HN 0.557 nan 8.190 nan 0.000 0.426 150 I N 6.038 126.664 120.570 0.094 0.000 2.362 150 I HA 0.513 4.683 4.170 0.001 0.000 0.289 150 I C -0.571 175.586 176.117 0.067 0.000 0.994 150 I CA -0.372 60.973 61.300 0.074 0.000 1.158 150 I CB 1.763 39.796 38.000 0.054 0.000 1.315 150 I HN 0.408 nan 8.210 nan 0.000 0.451 151 I N 6.740 127.363 120.570 0.090 0.000 2.330 151 I HA 0.298 4.469 4.170 0.001 0.000 0.289 151 I C -0.279 175.899 176.117 0.102 0.000 1.001 151 I CA -0.814 60.556 61.300 0.116 0.000 1.193 151 I CB 1.599 39.707 38.000 0.179 0.000 1.345 151 I HN 0.213 nan 8.210 nan 0.000 0.461 152 V N 8.556 128.525 119.914 0.091 0.000 2.498 152 V HA 0.272 4.392 4.120 0.001 0.000 0.279 152 V C -1.825 174.322 176.094 0.088 0.000 1.048 152 V CA -1.578 60.762 62.300 0.068 0.000 0.967 152 V CB 0.757 32.607 31.823 0.045 0.000 0.988 152 V HN 0.583 nan 8.190 nan 0.000 0.473 153 P HA 0.196 nan 4.420 nan 0.000 0.269 153 P C -2.579 174.728 177.300 0.011 0.000 1.215 153 P CA -1.268 61.789 63.100 -0.071 0.000 0.780 153 P CB -0.250 31.382 31.700 -0.113 0.000 0.898 154 P HA 0.039 nan 4.420 nan 0.000 0.271 154 P C -0.537 176.787 177.300 0.041 0.000 1.216 154 P CA 0.143 63.297 63.100 0.091 0.000 0.776 154 P CB 0.363 32.145 31.700 0.137 0.000 0.881 155 V N 3.467 123.414 119.914 0.055 0.000 2.383 155 V HA 0.289 4.409 4.120 0.001 0.000 0.275 155 V C 0.570 176.671 176.094 0.012 0.000 1.036 155 V CA -0.073 62.247 62.300 0.033 0.000 0.889 155 V CB 0.367 32.221 31.823 0.052 0.000 0.985 155 V HN 0.544 nan 8.190 nan 0.000 0.459 156 E N 3.008 123.210 120.200 0.002 0.000 2.343 156 E HA 0.536 4.886 4.350 0.001 0.000 0.270 156 E C -1.307 175.288 176.600 -0.009 0.000 0.895 156 E CA -0.839 55.557 56.400 -0.007 0.000 0.767 156 E CB 2.515 32.213 29.700 -0.003 0.000 1.248 156 E HN 0.845 nan 8.360 nan 0.000 0.440 157 D N 0.275 120.667 120.400 -0.014 0.000 2.666 157 D HA 0.105 4.746 4.640 0.001 0.000 0.252 157 D C 0.540 176.834 176.300 -0.009 0.000 1.143 157 D CA -0.471 53.522 54.000 -0.010 0.000 1.096 157 D CB 0.122 40.915 40.800 -0.013 0.000 1.260 157 D HN 0.343 nan 8.370 nan 0.000 0.633 158 E N 0.177 120.373 120.200 -0.007 0.000 2.110 158 E HA -0.139 4.212 4.350 0.001 0.000 0.193 158 E C 1.724 178.319 176.600 -0.008 0.000 0.988 158 E CA 1.342 57.738 56.400 -0.006 0.000 0.804 158 E CB -0.232 29.466 29.700 -0.003 0.000 0.745 158 E HN 0.379 nan 8.360 nan 0.000 0.458 159 K N -0.014 120.379 120.400 -0.012 0.000 2.097 159 K HA 0.094 4.414 4.320 0.001 0.000 0.205 159 K C 1.001 177.591 176.600 -0.018 0.000 1.050 159 K CA 1.049 57.327 56.287 -0.016 0.000 0.938 159 K CB 0.056 32.544 32.500 -0.020 0.000 0.718 159 K HN 0.241 nan 8.250 nan 0.000 0.442 160 G N 0.232 109.020 108.800 -0.020 0.000 2.351 160 G HA2 0.001 3.961 3.960 0.001 0.000 0.279 160 G HA3 0.001 3.961 3.960 0.001 0.000 0.279 160 G C -1.699 173.187 174.900 -0.024 0.000 1.297 160 G CA -1.032 44.057 45.100 -0.018 0.000 0.886 160 G HN -0.037 nan 8.290 nan 0.000 0.493 161 K N 0.158 120.546 120.400 -0.020 0.000 2.382 161 K HA 0.342 4.662 4.320 0.001 0.000 0.275 161 K C -0.005 176.547 176.600 -0.080 0.000 1.009 161 K CA 0.080 56.352 56.287 -0.026 0.000 0.970 161 K CB 1.168 33.670 32.500 0.004 0.000 0.934 161 K HN 0.320 nan 8.250 nan 0.000 0.479 162 I N 2.793 123.291 120.570 -0.120 0.000 2.337 162 I HA -0.006 4.165 4.170 0.001 0.000 0.291 162 I C 0.494 176.337 176.117 -0.457 0.000 1.046 162 I CA 0.098 61.244 61.300 -0.258 0.000 1.324 162 I CB 0.645 38.507 38.000 -0.230 0.000 1.409 162 I HN 0.696 nan 8.210 nan 0.000 0.494 163 S N 3.111 118.542 115.700 -0.448 0.000 2.618 163 S HA 0.363 4.834 4.470 0.001 0.000 0.277 163 S C 0.481 174.907 174.600 -0.291 0.000 1.138 163 S CA -0.671 57.314 58.200 -0.358 0.000 0.844 163 S CB 1.925 65.051 63.200 -0.124 0.000 1.127 163 S HN 0.460 nan 8.310 nan 0.000 0.474 164 S N 1.018 116.678 115.700 -0.066 0.000 2.382 164 S HA -0.062 4.408 4.470 0.001 0.000 0.228 164 S C 1.754 176.318 174.600 -0.061 0.000 1.027 164 S CA 1.862 60.074 58.200 0.019 0.000 0.991 164 S CB -0.764 62.514 63.200 0.130 0.000 0.823 164 S HN 0.839 nan 8.310 nan 0.000 0.469 165 T N 1.908 116.426 114.554 -0.060 0.000 2.708 165 T HA -0.073 4.278 4.350 0.001 0.000 0.266 165 T C 1.904 176.532 174.700 -0.121 0.000 1.037 165 T CA 1.069 63.117 62.100 -0.087 0.000 1.146 165 T CB -0.177 68.654 68.868 -0.061 0.000 0.865 165 T HN 0.313 nan 8.240 nan 0.000 0.435 166 R N 0.143 120.572 120.500 -0.119 0.000 2.105 166 R HA -0.060 4.280 4.340 0.001 0.000 0.239 166 R C 2.275 178.492 176.300 -0.138 0.000 1.135 166 R CA 1.056 57.082 56.100 -0.123 0.000 0.967 166 R CB -0.286 29.940 30.300 -0.123 0.000 0.861 166 R HN 0.319 nan 8.270 nan 0.000 0.442 167 I N 0.617 121.099 120.570 -0.148 0.000 2.202 167 I HA -0.224 3.946 4.170 0.001 0.000 0.242 167 I C 2.245 178.233 176.117 -0.216 0.000 1.091 167 I CA 1.386 62.601 61.300 -0.142 0.000 1.368 167 I CB -1.021 36.924 38.000 -0.093 0.000 1.058 167 I HN 0.160 nan 8.210 nan 0.000 0.410 168 R N 0.239 120.556 120.500 -0.305 0.000 2.096 168 R HA -0.264 4.077 4.340 0.001 0.000 0.240 168 R C 2.261 178.320 176.300 -0.402 0.000 1.139 168 R CA 1.676 57.438 56.100 -0.563 0.000 0.952 168 R CB -0.469 29.432 30.300 -0.666 0.000 0.854 168 R HN 0.304 nan 8.270 nan 0.000 0.436 169 Q N 0.566 120.214 119.800 -0.254 0.000 2.050 169 Q HA -0.072 4.269 4.340 0.001 0.000 0.202 169 Q C 2.005 177.918 176.000 -0.144 0.000 0.980 169 Q CA 2.079 57.778 55.803 -0.173 0.000 0.840 169 Q CB -0.358 28.305 28.738 -0.125 0.000 0.898 169 Q HN 0.364 nan 8.270 nan 0.000 0.424 170 A N 0.017 122.756 122.820 -0.136 0.000 1.908 170 A HA -0.160 4.160 4.320 0.001 0.000 0.218 170 A C 2.145 179.656 177.584 -0.121 0.000 1.181 170 A CA 1.565 53.541 52.037 -0.101 0.000 0.627 170 A CB -0.755 18.195 19.000 -0.083 0.000 0.818 170 A HN 0.461 nan 8.150 nan 0.000 0.445 171 I N -0.430 120.033 120.570 -0.178 0.000 2.202 171 I HA -0.245 3.925 4.170 0.001 0.000 0.242 171 I C 2.340 178.340 176.117 -0.195 0.000 1.091 171 I CA 1.093 62.259 61.300 -0.223 0.000 1.368 171 I CB -0.364 37.479 38.000 -0.263 0.000 1.058 171 I HN 0.275 nan 8.210 nan 0.000 0.410 172 L N 0.279 121.400 121.223 -0.171 0.000 2.083 172 L HA -0.233 4.108 4.340 0.001 0.000 0.209 172 L C 1.867 178.695 176.870 -0.070 0.000 1.083 172 L CA 1.174 55.950 54.840 -0.106 0.000 0.752 172 L CB -0.664 41.337 42.059 -0.096 0.000 0.899 172 L HN 0.261 nan 8.230 nan 0.000 0.433 173 D N -0.121 120.238 120.400 -0.069 0.000 2.312 173 D HA -0.018 4.622 4.640 0.001 0.000 0.211 173 D C 1.692 177.987 176.300 -0.009 0.000 0.964 173 D CA 1.174 55.153 54.000 -0.036 0.000 0.877 173 D CB 0.190 40.967 40.800 -0.037 0.000 0.924 173 D HN 0.421 nan 8.370 nan 0.000 0.515 174 G N 0.815 109.605 108.800 -0.017 0.000 2.157 174 G HA2 -0.273 3.688 3.960 0.001 0.000 0.239 174 G HA3 -0.273 3.688 3.960 0.001 0.000 0.239 174 G C 0.401 175.362 174.900 0.102 0.000 0.982 174 G CA -0.200 44.944 45.100 0.073 0.000 0.650 174 G HN 0.262 nan 8.290 nan 0.000 0.527 175 N N 1.299 120.012 118.700 0.023 0.000 3.245 175 N HA 0.265 5.006 4.740 0.001 0.000 0.296 175 N C 2.105 177.628 175.510 0.021 0.000 1.254 175 N CA 0.639 53.711 53.050 0.036 0.000 1.190 175 N CB 0.569 39.061 38.487 0.009 0.000 1.460 175 N HN 0.622 nan 8.380 nan 0.000 0.538 176 V N -0.155 119.787 119.914 0.047 0.000 2.407 176 V HA -0.149 3.972 4.120 0.001 0.000 0.248 176 V C 2.306 178.446 176.094 0.078 0.000 1.055 176 V CA 1.205 63.513 62.300 0.012 0.000 1.049 176 V CB -0.404 31.427 31.823 0.014 0.000 0.662 176 V HN 0.329 nan 8.190 nan 0.000 0.455 177 K N 0.655 121.127 120.400 0.120 0.000 2.057 177 K HA -0.270 4.051 4.320 0.001 0.000 0.207 177 K C 2.327 178.991 176.600 0.108 0.000 1.049 177 K CA 2.144 58.520 56.287 0.149 0.000 0.931 177 K CB -0.101 32.520 32.500 0.203 0.000 0.714 177 K HN 0.751 nan 8.250 nan 0.000 0.440 178 E N 0.329 120.572 120.200 0.072 0.000 2.077 178 E HA -0.152 4.198 4.350 0.001 0.000 0.193 178 E C 1.685 178.296 176.600 0.019 0.000 0.989 178 E CA 1.386 57.809 56.400 0.039 0.000 0.800 178 E CB -0.187 29.524 29.700 0.018 0.000 0.746 178 E HN 0.309 nan 8.360 nan 0.000 0.452 179 A N 0.493 123.317 122.820 0.006 0.000 1.940 179 A HA -0.075 4.245 4.320 0.001 0.000 0.219 179 A C 2.449 180.051 177.584 0.030 0.000 1.176 179 A CA 1.759 53.789 52.037 -0.010 0.000 0.631 179 A CB -1.283 17.692 19.000 -0.042 0.000 0.814 179 A HN 0.458 nan 8.150 nan 0.000 0.446 180 G N -0.737 108.101 108.800 0.064 0.000 2.430 180 G HA2 -0.109 3.851 3.960 0.001 0.000 0.216 180 G HA3 -0.109 3.851 3.960 0.001 0.000 0.216 180 G C 1.637 176.589 174.900 0.085 0.000 1.146 180 G CA 0.815 45.971 45.100 0.094 0.000 0.793 180 G HN 0.559 nan 8.290 nan 0.000 0.537 181 K N -0.005 120.440 120.400 0.075 0.000 2.057 181 K HA 0.097 4.417 4.320 0.001 0.000 0.206 181 K C 2.426 179.053 176.600 0.045 0.000 1.050 181 K CA 0.666 56.991 56.287 0.063 0.000 0.935 181 K CB -0.270 32.263 32.500 0.054 0.000 0.715 181 K HN 0.252 nan 8.250 nan 0.000 0.439 182 L N 0.868 122.106 121.223 0.025 0.000 2.056 182 L HA -0.173 4.167 4.340 0.001 0.000 0.207 182 L C 2.380 179.277 176.870 0.045 0.000 1.078 182 L CA 1.026 55.865 54.840 -0.001 0.000 0.749 182 L CB -0.448 41.578 42.059 -0.055 0.000 0.901 182 L HN 0.170 nan 8.230 nan 0.000 0.433 183 L N -0.410 120.854 121.223 0.068 0.000 2.083 183 L HA -0.108 4.232 4.340 0.001 0.000 0.209 183 L C 1.737 178.672 176.870 0.109 0.000 1.083 183 L CA 1.197 56.103 54.840 0.110 0.000 0.752 183 L CB -0.601 41.518 42.059 0.101 0.000 0.899 183 L HN 0.574 nan 8.230 nan 0.000 0.433 184 G N -0.972 107.880 108.800 0.088 0.000 2.175 184 G HA2 -0.156 3.805 3.960 0.001 0.000 0.244 184 G HA3 -0.156 3.805 3.960 0.001 0.000 0.244 184 G C 0.135 175.078 174.900 0.072 0.000 0.982 184 G CA 0.037 45.184 45.100 0.078 0.000 0.641 184 G HN 0.719 nan 8.290 nan 0.000 0.527 185 A N -0.324 122.546 122.820 0.084 0.000 2.604 185 A HA 0.861 5.182 4.320 0.001 0.000 0.295 185 A C -2.911 174.743 177.584 0.116 0.000 1.067 185 A CA -0.750 51.337 52.037 0.082 0.000 0.683 185 A CB 1.728 20.768 19.000 0.068 0.000 1.281 185 A HN 0.285 nan 8.150 nan 0.000 0.407 186 P HA 0.273 nan 4.420 nan 0.000 0.269 186 P C -0.243 177.203 177.300 0.243 0.000 1.209 186 P CA -0.114 63.098 63.100 0.187 0.000 0.776 186 P CB 0.508 32.324 31.700 0.195 0.000 0.876 187 L N 5.451 126.817 121.223 0.237 0.000 2.499 187 L HA 0.249 4.590 4.340 0.001 0.000 0.273 187 L C -2.255 174.792 176.870 0.295 0.000 1.195 187 L CA -0.885 54.098 54.840 0.238 0.000 0.882 187 L CB -0.125 42.040 42.059 0.177 0.000 1.133 187 L HN 0.298 nan 8.230 nan 0.000 0.483 188 P HA 0.366 nan 4.420 nan 0.000 0.305 188 P C -1.628 175.677 177.300 0.008 0.000 1.378 188 P CA -0.630 62.460 63.100 -0.017 0.000 0.926 188 P CB 1.937 33.675 31.700 0.063 0.000 1.051 189 S N 2.455 118.124 115.700 -0.050 0.000 2.532 189 S HA 0.577 5.047 4.470 0.001 0.000 0.301 189 S C -0.338 174.234 174.600 -0.046 0.000 1.083 189 S CA -0.719 57.514 58.200 0.056 0.000 1.025 189 S CB 1.740 65.099 63.200 0.264 0.000 1.056 189 S HN 0.390 nan 8.310 nan 0.000 0.494 190 R N 1.107 121.607 120.500 -0.000 0.000 2.343 190 R HA 0.636 4.977 4.340 0.001 0.000 0.320 190 R C -0.061 176.239 176.300 0.001 0.000 0.956 190 R CA -0.293 55.786 56.100 -0.034 0.000 0.836 190 R CB 0.804 31.088 30.300 -0.027 0.000 1.151 190 R HN 0.815 nan 8.270 nan 0.000 0.450 194 V N 2.690 122.578 119.914 -0.042 0.000 3.040 194 V HA 0.580 4.701 4.120 0.001 0.000 0.312 194 V C -0.829 175.317 176.094 0.087 0.000 1.115 194 V CA -0.734 61.592 62.300 0.045 0.000 0.998 194 V CB 2.773 34.613 31.823 0.029 0.000 1.042 194 V HN 0.906 nan 8.190 nan 0.000 0.433 195 H N 2.217 121.364 119.070 0.128 0.000 2.846 195 H HA 0.583 5.140 4.556 0.001 0.000 0.278 195 H C 0.236 175.592 175.328 0.047 0.000 1.117 195 H CA 0.494 56.581 56.048 0.065 0.000 1.406 195 H CB 1.135 30.837 29.762 -0.100 0.000 1.445 195 H HN 0.821 nan 8.280 nan 0.000 0.469 196 G N 2.529 111.421 108.800 0.153 0.000 2.690 196 G HA2 0.148 4.108 3.960 0.001 0.000 0.291 196 G HA3 0.148 4.108 3.960 0.001 0.000 0.291 196 G C -0.256 174.699 174.900 0.092 0.000 1.403 196 G CA -1.077 44.083 45.100 0.100 0.000 0.864 196 G HN 0.813 nan 8.290 nan 0.000 0.480 205 Y N 2.893 123.216 120.300 0.038 0.000 2.328 205 Y HA 0.654 5.204 4.550 0.001 0.000 0.336 205 Y C -1.930 173.992 175.900 0.036 0.000 0.960 205 Y CA -2.863 55.270 58.100 0.055 0.000 1.134 205 Y CB 1.388 39.895 38.460 0.078 0.000 1.166 205 Y HN 0.266 nan 8.280 nan 0.000 0.464 206 P HA 0.450 nan 4.420 nan 0.000 0.281 206 P C -0.886 176.444 177.300 0.050 0.000 1.249 206 P CA -0.545 62.617 63.100 0.103 0.000 0.810 206 P CB 1.378 33.127 31.700 0.082 0.000 1.008 207 T N 0.545 115.113 114.554 0.023 0.000 2.824 207 T HA 0.618 4.968 4.350 0.001 0.000 0.282 207 T C -0.378 174.278 174.700 -0.074 0.000 0.993 207 T CA -0.445 61.639 62.100 -0.026 0.000 0.967 207 T CB 1.469 70.342 68.868 0.007 0.000 0.960 207 T HN 0.516 nan 8.240 nan 0.000 0.441 208 A N 3.454 126.182 122.820 -0.152 0.000 2.320 208 A HA 0.491 4.812 4.320 0.001 0.000 0.287 208 A C 0.102 177.563 177.584 -0.205 0.000 1.181 208 A CA -0.720 51.188 52.037 -0.214 0.000 0.831 208 A CB -0.343 18.473 19.000 -0.307 0.000 1.102 208 A HN 0.892 nan 8.150 nan 0.000 0.513 209 N N 2.079 120.683 118.700 -0.159 0.000 2.401 209 N HA 0.439 5.179 4.740 0.001 0.000 0.255 209 N C -0.938 174.436 175.510 -0.227 0.000 1.110 209 N CA -0.033 52.929 53.050 -0.148 0.000 0.949 209 N CB 0.887 39.348 38.487 -0.042 0.000 1.110 209 N HN 0.579 nan 8.380 nan 0.000 0.490 210 L N 2.195 123.189 121.223 -0.382 0.000 2.317 210 L HA 0.538 4.879 4.340 0.001 0.000 0.281 210 L C -0.413 176.280 176.870 -0.294 0.000 1.024 210 L CA -1.216 53.349 54.840 -0.459 0.000 0.810 210 L CB 1.545 43.065 42.059 -0.897 0.000 1.240 210 L HN 0.222 nan 8.230 nan 0.000 0.427 211 V N 3.924 123.751 119.914 -0.144 0.000 2.370 211 V HA 0.232 4.352 4.120 0.001 0.000 0.283 211 V C 0.098 176.200 176.094 0.013 0.000 1.023 211 V CA -0.647 61.637 62.300 -0.027 0.000 0.857 211 V CB 1.817 33.638 31.823 -0.005 0.000 0.985 211 V HN 0.441 nan 8.190 nan 0.000 0.443 212 L N 5.451 126.739 121.223 0.107 0.000 2.455 212 L HA 0.208 4.548 4.340 0.001 0.000 0.272 212 L C 0.761 177.661 176.870 0.049 0.000 1.174 212 L CA 0.769 55.684 54.840 0.126 0.000 0.869 212 L CB 0.495 42.639 42.059 0.140 0.000 1.130 212 L HN 0.610 nan 8.230 nan 0.000 0.474 213 L N 3.536 124.779 121.223 0.033 0.000 2.607 213 L HA 0.292 4.633 4.340 0.001 0.000 0.228 213 L C -0.149 176.729 176.870 0.013 0.000 1.123 213 L CA -0.008 54.841 54.840 0.014 0.000 0.890 213 L CB -0.287 41.773 42.059 0.002 0.000 1.103 213 L HN 0.625 nan 8.230 nan 0.000 0.468 214 D N -0.285 120.127 120.400 0.020 0.000 2.547 214 D HA 0.275 4.915 4.640 0.001 0.000 0.231 214 D C -0.229 176.085 176.300 0.023 0.000 1.099 214 D CA -0.693 53.321 54.000 0.022 0.000 0.901 214 D CB 1.471 42.286 40.800 0.025 0.000 1.478 214 D HN -0.050 nan 8.370 nan 0.000 0.471 215 R N 0.794 121.322 120.500 0.047 0.000 3.710 215 R HA 0.221 4.562 4.340 0.001 0.000 0.201 215 R C -0.096 176.222 176.300 0.030 0.000 1.641 215 R CA -0.016 56.108 56.100 0.041 0.000 1.390 215 R CB -0.315 30.055 30.300 0.117 0.000 1.341 215 R HN 0.360 nan 8.270 nan 0.000 0.728 216 T N -2.573 111.967 114.554 -0.023 0.000 2.908 216 T HA 0.352 4.703 4.350 0.001 0.000 0.290 216 T C 0.056 174.690 174.700 -0.110 0.000 1.034 216 T CA -0.835 61.255 62.100 -0.016 0.000 1.010 216 T CB 1.053 69.954 68.868 0.056 0.000 1.068 216 T HN 0.117 nan 8.240 nan 0.000 0.481 220 A N 0.818 123.556 122.820 -0.136 0.000 2.547 220 A HA 0.285 4.605 4.320 0.001 0.000 0.233 220 A C 0.014 177.682 177.584 0.140 0.000 1.067 220 A CA 0.317 52.366 52.037 0.020 0.000 0.763 220 A CB -0.295 18.731 19.000 0.043 0.000 1.007 220 A HN 0.543 nan 8.150 nan 0.000 0.506 221 D N 0.207 120.695 120.400 0.146 0.000 2.601 221 D HA 0.392 5.032 4.640 0.001 0.000 0.229 221 D C 0.734 177.123 176.300 0.149 0.000 1.140 221 D CA 2.304 56.414 54.000 0.184 0.000 0.862 221 D CB 0.321 41.202 40.800 0.135 0.000 1.192 221 D HN 1.105 nan 8.370 nan 0.000 0.480 222 G N -0.680 108.212 108.800 0.153 0.000 2.356 222 G HA2 0.324 4.284 3.960 0.001 0.000 0.288 222 G HA3 0.324 4.284 3.960 0.001 0.000 0.288 222 G C -1.753 173.118 174.900 -0.048 0.000 1.302 222 G CA -0.752 44.313 45.100 -0.058 0.000 0.887 222 G HN 0.435 nan 8.290 nan 0.000 0.521 223 V N 0.539 120.300 119.914 -0.255 0.000 2.540 223 V HA 0.743 4.863 4.120 0.001 0.000 0.302 223 V C -1.077 174.860 176.094 -0.261 0.000 1.035 223 V CA -0.582 61.680 62.300 -0.062 0.000 0.873 223 V CB 1.172 33.013 31.823 0.030 0.000 0.992 223 V HN 0.677 nan 8.190 nan 0.000 0.428 224 Y N 2.142 122.524 120.300 0.136 0.000 2.536 224 Y HA 0.605 5.155 4.550 0.000 0.000 0.347 224 Y C 0.045 175.953 175.900 0.013 0.000 1.000 224 Y CA -1.046 57.121 58.100 0.111 0.000 1.051 224 Y CB 2.178 40.812 38.460 0.290 0.000 1.259 224 Y HN 0.457 nan 8.280 nan 0.000 0.468 225 V N 5.185 125.133 119.914 0.058 0.000 2.432 225 V HA 0.707 4.827 4.120 0.001 0.000 0.271 225 V C -0.703 175.288 176.094 -0.173 0.000 1.046 225 V CA -0.213 62.018 62.300 -0.116 0.000 0.945 225 V CB 0.231 31.859 31.823 -0.324 0.000 0.992 225 V HN 0.660 nan 8.190 nan 0.000 0.471 226 V N 3.680 123.499 119.914 -0.159 0.000 3.040 226 V HA 0.758 4.878 4.120 0.001 0.000 0.312 226 V C -0.876 175.135 176.094 -0.139 0.000 1.115 226 V CA -0.805 61.362 62.300 -0.222 0.000 0.998 226 V CB 2.285 33.854 31.823 -0.422 0.000 1.042 226 V HN 0.774 nan 8.190 nan 0.000 0.433 227 D N 1.258 121.615 120.400 -0.071 0.000 2.163 227 D HA 0.708 5.348 4.640 0.001 0.000 0.248 227 D C -0.812 175.505 176.300 0.029 0.000 1.035 227 D CA -0.047 53.968 54.000 0.026 0.000 0.872 227 D CB 2.092 42.949 40.800 0.095 0.000 1.183 227 D HN 0.572 nan 8.370 nan 0.000 0.445 228 V N 1.896 121.824 119.914 0.024 0.000 2.540 228 V HA 0.240 4.361 4.120 0.001 0.000 0.302 228 V C -0.072 176.073 176.094 0.085 0.000 1.035 228 V CA -0.740 61.539 62.300 -0.036 0.000 0.873 228 V CB 1.980 33.699 31.823 -0.173 0.000 0.992 228 V HN 0.418 nan 8.190 nan 0.000 0.428 229 E N 4.872 125.117 120.200 0.074 0.000 2.113 229 E HA 0.591 4.941 4.350 0.001 0.000 0.273 229 E C -1.421 175.207 176.600 0.047 0.000 0.924 229 E CA -0.472 56.007 56.400 0.131 0.000 0.764 229 E CB 1.124 30.955 29.700 0.218 0.000 1.104 229 E HN 0.616 nan 8.360 nan 0.000 0.406 230 I N 3.931 124.560 120.570 0.100 0.000 2.418 230 I HA 0.168 4.338 4.170 0.001 0.000 0.287 230 I C -0.079 176.111 176.117 0.122 0.000 1.008 230 I CA -0.804 60.516 61.300 0.033 0.000 1.104 230 I CB 1.935 39.864 38.000 -0.117 0.000 1.264 230 I HN 0.415 nan 8.210 nan 0.000 0.438 231 Q N 6.078 125.922 119.800 0.072 0.000 2.457 231 Q HA -0.228 4.113 4.340 0.001 0.000 0.283 231 Q C 0.239 176.290 176.000 0.085 0.000 1.234 231 Q CA 0.531 56.381 55.803 0.078 0.000 0.877 231 Q CB -0.874 27.923 28.738 0.097 0.000 1.250 231 Q HN 0.890 nan 8.270 nan 0.000 0.481 232 R N -2.573 117.972 120.500 0.075 0.000 3.963 232 R HA -0.178 4.163 4.340 0.001 0.000 0.394 232 R C -0.211 176.120 176.300 0.052 0.000 1.131 232 R CA 1.031 57.166 56.100 0.057 0.000 1.059 232 R CB -1.214 29.108 30.300 0.038 0.000 1.614 232 R HN 0.413 nan 8.270 nan 0.000 0.546 233 Q N 1.038 120.896 119.800 0.097 0.000 2.333 233 Q HA 0.407 4.748 4.340 0.001 0.000 0.267 233 Q C -0.364 175.626 176.000 -0.016 0.000 1.012 233 Q CA -0.462 55.350 55.803 0.016 0.000 0.824 233 Q CB 2.389 31.172 28.738 0.075 0.000 1.290 233 Q HN 0.039 nan 8.270 nan 0.000 0.449 234 K N 2.486 122.774 120.400 -0.187 0.000 2.183 234 K HA 0.425 4.745 4.320 0.001 0.000 0.274 234 K C -0.987 175.410 176.600 -0.340 0.000 1.009 234 K CA -0.223 55.998 56.287 -0.111 0.000 0.888 234 K CB 0.901 33.362 32.500 -0.065 0.000 1.078 234 K HN 0.425 nan 8.250 nan 0.000 0.459 235 Y N 0.803 121.093 120.300 -0.017 0.000 2.485 235 Y HA 0.364 4.913 4.550 -0.002 0.000 0.345 235 Y C 0.220 176.111 175.900 -0.015 0.000 0.998 235 Y CA -1.181 56.913 58.100 -0.009 0.000 1.059 235 Y CB 1.568 39.987 38.460 -0.067 0.000 1.234 235 Y HN 0.429 nan 8.280 nan 0.000 0.461 236 R N 1.661 122.269 120.500 0.181 0.000 2.441 236 R HA 0.769 5.109 4.340 0.001 0.000 0.284 236 R C -1.054 175.294 176.300 0.081 0.000 1.070 236 R CA 0.095 56.285 56.100 0.150 0.000 1.047 236 R CB 0.442 30.873 30.300 0.219 0.000 1.016 236 R HN 0.845 nan 8.270 nan 0.000 0.477 240 S N 0.713 116.620 115.700 0.345 0.000 2.478 240 S HA 0.676 5.146 4.470 0.001 0.000 0.312 240 S C -0.496 174.354 174.600 0.417 0.000 1.094 240 S CA -0.528 57.876 58.200 0.340 0.000 1.081 240 S CB 1.464 64.804 63.200 0.235 0.000 1.007 240 S HN 1.032 nan 8.310 nan 0.000 0.475 241 V N 2.563 122.721 119.914 0.405 0.000 2.444 241 V HA 0.884 5.004 4.120 0.001 0.000 0.294 241 V C 0.444 176.744 176.094 0.343 0.000 1.022 241 V CA -0.457 62.080 62.300 0.395 0.000 0.850 241 V CB 1.427 33.422 31.823 0.286 0.000 0.992 241 V HN 0.954 nan 8.190 nan 0.000 0.426 242 G N 3.292 112.312 108.800 0.366 0.000 2.659 242 G HA2 0.599 4.559 3.960 0.001 0.000 0.296 242 G HA3 0.599 4.559 3.960 0.001 0.000 0.296 242 G C -1.361 173.448 174.900 -0.153 0.000 1.369 242 G CA -0.834 44.360 45.100 0.156 0.000 0.937 242 G HN 0.463 nan 8.290 nan 0.000 0.485 243 K N 0.966 121.180 120.400 -0.310 0.000 2.234 243 K HA 0.301 4.622 4.320 0.001 0.000 0.277 243 K C 0.208 176.542 176.600 -0.443 0.000 1.038 243 K CA -0.465 55.378 56.287 -0.739 0.000 0.888 243 K CB 1.181 33.472 32.500 -0.348 0.000 1.091 243 K HN 0.798 nan 8.250 nan 0.000 0.467 244 N N 0.085 118.488 118.700 -0.495 0.000 2.979 244 N HA -0.205 4.536 4.740 0.001 0.000 0.234 244 N C 0.433 175.857 175.510 -0.143 0.000 0.938 244 N CA 0.433 53.344 53.050 -0.231 0.000 0.961 244 N CB -0.696 37.702 38.487 -0.148 0.000 1.089 244 N HN 0.263 nan 8.380 nan 0.000 0.576 245 V N -0.909 118.912 119.914 -0.155 0.000 2.950 245 V HA 0.063 4.184 4.120 0.001 0.000 0.231 245 V C 2.067 178.179 176.094 0.031 0.000 1.205 245 V CA 1.765 64.045 62.300 -0.032 0.000 1.239 245 V CB 0.323 32.150 31.823 0.006 0.000 1.050 245 V HN 0.496 nan 8.190 nan 0.000 0.498 246 T N -1.269 113.335 114.554 0.084 0.000 3.022 246 T HA 0.341 4.692 4.350 0.001 0.000 0.250 246 T C 0.023 174.922 174.700 0.331 0.000 1.060 246 T CA 0.120 62.355 62.100 0.226 0.000 1.013 246 T CB -0.052 69.023 68.868 0.345 0.000 0.982 246 T HN 0.455 nan 8.240 nan 0.000 0.508 247 F N -0.769 119.237 119.950 0.093 0.000 2.713 247 F HA 0.811 5.338 4.527 0.000 0.000 0.311 247 F C -1.852 173.985 175.800 0.060 0.000 1.141 247 F CA -1.190 56.858 58.000 0.081 0.000 0.939 247 F CB 1.124 40.184 39.000 0.101 0.000 1.325 247 F HN 0.019 nan 8.300 nan 0.000 0.453 252 A N 3.501 126.282 122.820 -0.064 0.000 2.347 252 A HA 0.604 4.925 4.320 0.001 0.000 0.287 252 A C -0.307 177.277 177.584 -0.000 0.000 1.199 252 A CA -0.273 51.638 52.037 -0.210 0.000 0.851 252 A CB 0.134 19.008 19.000 -0.210 0.000 1.118 252 A HN 0.530 nan 8.150 nan 0.000 0.525 253 R N 1.220 121.757 120.500 0.062 0.000 2.795 253 R HA 0.782 5.123 4.340 0.001 0.000 0.275 253 R C -1.024 175.544 176.300 0.447 0.000 0.981 253 R CA -0.493 55.752 56.100 0.241 0.000 0.917 253 R CB 1.996 32.424 30.300 0.214 0.000 1.202 253 R HN 0.842 nan 8.270 nan 0.000 0.469 254 F N -1.912 118.096 119.950 0.097 0.000 2.877 254 F HA 0.589 5.116 4.527 0.001 0.000 0.319 254 F C -1.395 174.453 175.800 0.080 0.000 1.174 254 F CA -1.225 56.859 58.000 0.140 0.000 0.903 254 F CB 1.586 40.685 39.000 0.165 0.000 1.357 254 F HN 0.295 nan 8.300 nan 0.000 0.472 255 E N 0.555 120.848 120.200 0.156 0.000 2.312 255 E HA 0.687 5.037 4.350 0.001 0.000 0.267 255 E C -1.829 174.752 176.600 -0.032 0.000 0.894 255 E CA -1.335 55.044 56.400 -0.034 0.000 0.773 255 E CB 3.259 32.989 29.700 0.050 0.000 1.241 255 E HN 0.574 nan 8.360 nan 0.000 0.432 256 V N 2.131 121.951 119.914 -0.157 0.000 2.841 256 V HA 0.403 4.523 4.120 0.001 0.000 0.310 256 V C -1.703 174.260 176.094 -0.218 0.000 1.090 256 V CA -0.704 61.486 62.300 -0.184 0.000 0.930 256 V CB 2.106 33.766 31.823 -0.271 0.000 1.014 256 V HN 0.635 nan 8.190 nan 0.000 0.425 257 N N 6.612 125.141 118.700 -0.284 0.000 2.511 257 N HA 0.474 5.215 4.740 0.001 0.000 0.249 257 N C -0.695 174.426 175.510 -0.649 0.000 0.971 257 N CA -0.188 52.632 53.050 -0.382 0.000 0.938 257 N CB 1.675 39.929 38.487 -0.390 0.000 1.131 257 N HN 0.587 nan 8.380 nan 0.000 0.505 258 I N 2.629 122.923 120.570 -0.460 0.000 2.337 258 I HA 0.248 4.419 4.170 0.001 0.000 0.291 258 I C 0.012 175.976 176.117 -0.255 0.000 1.046 258 I CA -0.514 60.532 61.300 -0.423 0.000 1.324 258 I CB -0.040 37.687 38.000 -0.454 0.000 1.409 258 I HN 0.105 nan 8.210 nan 0.000 0.494 259 F N 4.498 124.452 119.950 0.006 0.000 2.471 259 F HA 0.128 4.654 4.527 -0.001 0.000 0.353 259 F C 1.086 176.968 175.800 0.137 0.000 1.113 259 F CA -0.264 57.758 58.000 0.037 0.000 1.262 259 F CB -0.051 38.954 39.000 0.009 0.000 1.146 259 F HN 0.547 nan 8.300 nan 0.000 0.578 260 D N 1.298 121.893 120.400 0.325 0.000 2.837 260 D HA -0.301 4.339 4.640 0.001 0.000 0.230 260 D C -0.802 175.680 176.300 0.303 0.000 1.152 260 D CA 0.990 55.144 54.000 0.257 0.000 0.736 260 D CB -1.651 39.297 40.800 0.247 0.000 1.084 260 D HN 0.394 nan 8.370 nan 0.000 0.429 261 F N 1.377 121.349 119.950 0.037 0.000 2.585 261 F HA 0.295 4.824 4.527 0.003 0.000 0.319 261 F C -1.121 174.616 175.800 -0.105 0.000 1.165 261 F CA -0.843 57.099 58.000 -0.098 0.000 0.949 261 F CB 1.108 39.888 39.000 -0.366 0.000 1.218 261 F HN -0.037 nan 8.300 nan 0.000 0.453 262 N N 6.289 124.697 118.700 -0.487 0.000 2.504 262 N HA 0.492 5.233 4.740 0.001 0.000 0.280 262 N C -1.737 173.432 175.510 -0.567 0.000 1.052 262 N CA -0.769 52.067 53.050 -0.357 0.000 0.887 262 N CB 2.399 40.808 38.487 -0.131 0.000 1.323 262 N HN 0.701 nan 8.380 nan 0.000 0.509 263 Q N 0.680 120.183 119.800 -0.496 0.000 2.687 263 Q HA 0.217 4.557 4.340 0.001 0.000 0.295 263 Q C -2.106 173.835 176.000 -0.099 0.000 0.920 263 Q CA -0.827 54.771 55.803 -0.342 0.000 0.766 263 Q CB 2.227 30.648 28.738 -0.530 0.000 1.467 263 Q HN 0.516 nan 8.270 nan 0.000 0.415 264 D N 1.875 122.253 120.400 -0.037 0.000 2.317 264 D HA 0.315 4.955 4.640 0.001 0.000 0.234 264 D C 0.145 176.435 176.300 -0.017 0.000 1.112 264 D CA 0.011 54.017 54.000 0.011 0.000 0.840 264 D CB 0.737 41.625 40.800 0.147 0.000 1.078 264 D HN 0.479 nan 8.370 nan 0.000 0.486 265 I N -0.818 119.643 120.570 -0.181 0.000 3.833 265 I HA 0.258 4.429 4.170 0.001 0.000 0.328 265 I C -0.400 175.588 176.117 -0.214 0.000 1.554 265 I CA -0.705 60.508 61.300 -0.144 0.000 1.116 265 I CB -0.213 37.719 38.000 -0.113 0.000 1.182 265 I HN 0.002 nan 8.210 nan 0.000 0.459 266 Y N 2.401 122.644 120.300 -0.096 0.000 2.610 266 Y HA 0.411 4.961 4.550 0.000 0.000 0.332 266 Y C 1.763 177.621 175.900 -0.070 0.000 1.201 266 Y CA 1.284 59.292 58.100 -0.152 0.000 1.465 266 Y CB 0.509 38.814 38.460 -0.259 0.000 1.283 266 Y HN 0.431 nan 8.280 nan 0.000 0.563 267 G N 1.628 110.471 108.800 0.072 0.000 2.179 267 G HA2 -0.332 3.629 3.960 0.001 0.000 0.260 267 G HA3 -0.332 3.629 3.960 0.001 0.000 0.260 267 G C -0.037 174.866 174.900 0.006 0.000 0.977 267 G CA 0.170 45.298 45.100 0.048 0.000 0.641 267 G HN 0.620 nan 8.290 nan 0.000 0.533 268 E N 1.003 121.185 120.200 -0.029 0.000 2.283 268 E HA 0.602 4.952 4.350 0.001 0.000 0.278 268 E C 0.438 176.996 176.600 -0.071 0.000 1.027 268 E CA -0.109 56.264 56.400 -0.046 0.000 0.843 268 E CB 0.583 30.247 29.700 -0.060 0.000 1.062 268 E HN 0.088 nan 8.360 nan 0.000 0.401 269 T N 3.485 118.006 114.554 -0.055 0.000 2.832 269 T HA 0.394 4.744 4.350 0.001 0.000 0.296 269 T C -0.290 174.357 174.700 -0.088 0.000 0.968 269 T CA -0.283 61.778 62.100 -0.065 0.000 1.107 269 T CB 0.576 69.419 68.868 -0.041 0.000 0.916 269 T HN 0.417 nan 8.240 nan 0.000 0.517 273 Y N 2.387 122.500 120.300 -0.312 0.000 2.342 273 Y HA 0.546 5.096 4.550 -0.000 0.000 0.338 273 Y C -0.220 175.513 175.900 -0.278 0.000 0.965 273 Y CA -0.586 57.395 58.100 -0.198 0.000 1.159 273 Y CB 1.198 39.606 38.460 -0.087 0.000 1.157 273 Y HN 0.656 nan 8.280 nan 0.000 0.486 274 W N 5.190 126.485 121.300 -0.009 0.000 2.388 274 W HA 0.369 5.031 4.660 0.003 0.000 0.308 274 W C 0.315 176.783 176.519 -0.085 0.000 1.263 274 W CA -0.425 56.860 57.345 -0.100 0.000 1.286 274 W CB 0.414 29.756 29.460 -0.196 0.000 1.294 274 W HN 0.605 nan 8.180 nan 0.000 0.493 275 L N 1.411 122.612 121.223 -0.036 0.000 2.269 275 L HA 0.252 4.593 4.340 0.001 0.000 0.200 275 L C 0.409 177.125 176.870 -0.256 0.000 1.069 275 L CA 0.741 55.415 54.840 -0.277 0.000 0.804 275 L CB -0.044 41.516 42.059 -0.833 0.000 0.987 275 L HN 0.244 nan 8.230 nan 0.000 0.468 276 D N -1.424 118.845 120.400 -0.218 0.000 2.648 276 D HA 0.229 4.869 4.640 0.001 0.000 0.244 276 D C -1.358 175.026 176.300 0.141 0.000 1.244 276 D CA -0.590 53.388 54.000 -0.037 0.000 0.772 276 D CB 2.326 43.040 40.800 -0.142 0.000 1.379 276 D HN -0.193 nan 8.370 nan 0.000 0.428 277 R N 2.282 122.870 120.500 0.146 0.000 2.349 277 R HA 0.486 4.827 4.340 0.001 0.000 0.299 277 R C 0.724 176.977 176.300 -0.078 0.000 1.027 277 R CA -0.287 55.774 56.100 -0.065 0.000 0.958 277 R CB 0.750 30.995 30.300 -0.092 0.000 1.047 277 R HN 0.461 nan 8.270 nan 0.000 0.468 278 I N 3.072 123.550 120.570 -0.153 0.000 2.729 278 I HA 0.112 4.282 4.170 0.001 0.000 0.256 278 I C 0.447 176.537 176.117 -0.045 0.000 1.115 278 I CA 0.284 61.557 61.300 -0.045 0.000 1.446 278 I CB 0.130 38.125 38.000 -0.009 0.000 1.176 278 I HN 0.592 nan 8.210 nan 0.000 0.446 279 R N -0.220 120.220 120.500 -0.100 0.000 2.741 279 R HA 0.396 4.737 4.340 0.001 0.000 0.274 279 R C -1.788 174.454 176.300 -0.097 0.000 1.029 279 R CA -0.929 55.138 56.100 -0.055 0.000 0.880 279 R CB 0.546 30.854 30.300 0.013 0.000 1.264 279 R HN -0.270 nan 8.270 nan 0.000 0.465 283 K N 1.602 121.756 120.400 -0.411 0.000 2.144 283 K HA 0.674 4.994 4.320 0.001 0.000 0.270 283 K C -0.927 175.361 176.600 -0.520 0.000 1.005 283 K CA -0.482 55.610 56.287 -0.325 0.000 0.932 283 K CB 0.735 33.156 32.500 -0.131 0.000 1.021 283 K HN 0.330 nan 8.250 nan 0.000 0.462 284 F N 0.977 120.935 119.950 0.013 0.000 2.480 284 F HA 0.167 4.695 4.527 0.001 0.000 0.329 284 F C 1.092 176.897 175.800 0.009 0.000 1.091 284 F CA -0.661 57.346 58.000 0.013 0.000 0.972 284 F CB 1.455 40.465 39.000 0.015 0.000 1.150 284 F HN 0.544 nan 8.300 nan 0.000 0.467 285 D N 0.165 120.666 120.400 0.168 0.000 2.162 285 D HA -0.034 4.606 4.640 0.001 0.000 0.203 285 D C 0.656 177.017 176.300 0.102 0.000 0.967 285 D CA 1.097 55.155 54.000 0.098 0.000 0.840 285 D CB 0.136 40.975 40.800 0.065 0.000 0.972 285 D HN 0.407 nan 8.370 nan 0.000 0.482 286 S N -1.273 114.501 115.700 0.124 0.000 2.595 286 S HA 0.364 4.834 4.470 0.001 0.000 0.281 286 S C 1.070 175.702 174.600 0.052 0.000 1.117 286 S CA -0.826 57.419 58.200 0.074 0.000 0.873 286 S CB 2.106 65.334 63.200 0.046 0.000 1.108 286 S HN -0.170 nan 8.310 nan 0.000 0.477 287 V N 1.329 121.253 119.914 0.017 0.000 2.278 287 V HA -0.226 3.895 4.120 0.001 0.000 0.251 287 V C 2.265 178.321 176.094 -0.064 0.000 1.062 287 V CA 2.543 64.828 62.300 -0.026 0.000 1.038 287 V CB -0.985 30.823 31.823 -0.024 0.000 0.646 287 V HN 0.928 nan 8.190 nan 0.000 0.447 288 D N -0.637 119.739 120.400 -0.039 0.000 2.123 288 D HA -0.180 4.460 4.640 0.001 0.000 0.196 288 D C 2.414 178.676 176.300 -0.064 0.000 0.992 288 D CA 1.303 55.276 54.000 -0.046 0.000 0.833 288 D CB -0.247 40.542 40.800 -0.019 0.000 0.954 288 D HN 0.547 nan 8.370 nan 0.000 0.455 289 Q N -0.410 119.369 119.800 -0.036 0.000 2.084 289 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 289 Q C 2.234 178.081 176.000 -0.255 0.000 0.978 289 Q CA 0.644 56.432 55.803 -0.025 0.000 0.844 289 Q CB -0.166 28.651 28.738 0.132 0.000 0.898 289 Q HN 0.231 nan 8.270 nan 0.000 0.426 290 L N 0.306 121.275 121.223 -0.423 0.000 1.994 290 L HA -0.146 4.194 4.340 0.001 0.000 0.208 290 L C 2.180 178.752 176.870 -0.496 0.000 1.071 290 L CA 1.494 55.812 54.840 -0.870 0.000 0.745 290 L CB -0.670 41.077 42.059 -0.520 0.000 0.892 290 L HN -0.045 nan 8.230 nan 0.000 0.431 291 V N 0.155 119.903 119.914 -0.276 0.000 2.287 291 V HA -0.316 3.805 4.120 0.001 0.000 0.248 291 V C 2.362 178.380 176.094 -0.128 0.000 1.053 291 V CA 1.992 64.176 62.300 -0.193 0.000 1.027 291 V CB -0.901 30.828 31.823 -0.157 0.000 0.646 291 V HN 0.461 nan 8.190 nan 0.000 0.447 292 D N -0.565 119.768 120.400 -0.112 0.000 2.116 292 D HA -0.225 4.415 4.640 0.001 0.000 0.193 292 D C 2.215 178.494 176.300 -0.036 0.000 0.998 292 D CA 1.580 55.548 54.000 -0.053 0.000 0.836 292 D CB -0.247 40.533 40.800 -0.033 0.000 0.951 292 D HN 0.370 nan 8.370 nan 0.000 0.449 293 Q N 0.464 120.205 119.800 -0.099 0.000 2.020 293 Q HA -0.062 4.278 4.340 0.001 0.000 0.202 293 Q C 2.419 178.428 176.000 0.015 0.000 0.982 293 Q CA 1.047 56.824 55.803 -0.044 0.000 0.838 293 Q CB -0.605 28.045 28.738 -0.147 0.000 0.899 293 Q HN 0.328 nan 8.270 nan 0.000 0.423 294 L N 0.128 121.348 121.223 -0.005 0.000 2.013 294 L HA -0.267 4.073 4.340 0.001 0.000 0.212 294 L C 2.364 179.380 176.870 0.243 0.000 1.073 294 L CA 1.792 56.735 54.840 0.171 0.000 0.753 294 L CB -0.521 41.679 42.059 0.234 0.000 0.890 294 L HN 0.208 nan 8.230 nan 0.000 0.432 295 K N 0.059 120.567 120.400 0.181 0.000 2.063 295 K HA -0.171 4.149 4.320 0.001 0.000 0.208 295 K C 2.259 178.908 176.600 0.083 0.000 1.048 295 K CA 1.467 57.847 56.287 0.156 0.000 0.928 295 K CB -0.353 32.203 32.500 0.093 0.000 0.713 295 K HN 0.311 nan 8.250 nan 0.000 0.442 296 A N 1.954 124.815 122.820 0.067 0.000 1.902 296 A HA -0.213 4.107 4.320 0.001 0.000 0.217 296 A C 1.633 179.257 177.584 0.066 0.000 1.181 296 A CA 1.945 54.016 52.037 0.056 0.000 0.623 296 A CB -0.445 18.589 19.000 0.056 0.000 0.818 296 A HN 0.180 nan 8.150 nan 0.000 0.443 297 D N -0.627 119.827 120.400 0.089 0.000 2.097 297 D HA -0.169 4.471 4.640 0.001 0.000 0.195 297 D C 1.908 178.264 176.300 0.093 0.000 0.989 297 D CA 1.566 55.630 54.000 0.105 0.000 0.827 297 D CB -0.438 40.443 40.800 0.134 0.000 0.966 297 D HN 0.763 nan 8.370 nan 0.000 0.456 298 E N 0.676 120.910 120.200 0.056 0.000 2.085 298 E HA -0.259 4.091 4.350 0.001 0.000 0.194 298 E C 1.889 178.382 176.600 -0.179 0.000 0.994 298 E CA 1.363 57.696 56.400 -0.111 0.000 0.801 298 E CB 0.033 29.569 29.700 -0.274 0.000 0.743 298 E HN 0.161 nan 8.360 nan 0.000 0.453 299 E N -0.087 120.067 120.200 -0.077 0.000 2.106 299 E HA -0.142 4.208 4.350 0.001 0.000 0.192 299 E C 1.973 178.574 176.600 0.001 0.000 0.984 299 E CA 1.360 57.726 56.400 -0.056 0.000 0.806 299 E CB -0.029 29.661 29.700 -0.017 0.000 0.750 299 E HN 0.189 nan 8.360 nan 0.000 0.458 300 V N 0.340 120.284 119.914 0.050 0.000 2.427 300 V HA -0.223 3.897 4.120 0.001 0.000 0.248 300 V C 2.230 178.420 176.094 0.161 0.000 1.051 300 V CA 2.081 64.447 62.300 0.110 0.000 1.048 300 V CB -0.631 31.265 31.823 0.122 0.000 0.666 300 V HN 0.404 nan 8.190 nan 0.000 0.456 301 T N -0.157 114.479 114.554 0.137 0.000 2.668 301 T HA -0.181 4.169 4.350 0.001 0.000 0.262 301 T C 2.016 176.823 174.700 0.179 0.000 1.045 301 T CA 1.405 63.616 62.100 0.185 0.000 1.152 301 T CB -0.285 68.761 68.868 0.296 0.000 0.864 301 T HN 0.369 nan 8.240 nan 0.000 0.419 302 R N 1.250 121.771 120.500 0.036 0.000 2.211 302 R HA -0.017 4.323 4.340 0.001 0.000 0.240 302 R C 1.527 177.870 176.300 0.072 0.000 1.144 302 R CA 1.051 57.152 56.100 0.001 0.000 0.992 302 R CB -0.120 30.077 30.300 -0.171 0.000 0.869 302 R HN 0.286 nan 8.270 nan 0.000 0.462 303 N N -1.132 117.629 118.700 0.101 0.000 2.205 303 N HA -0.037 4.703 4.740 0.001 0.000 0.201 303 N C -0.427 175.177 175.510 0.156 0.000 1.128 303 N CA -0.089 53.019 53.050 0.098 0.000 0.867 303 N CB 0.196 38.714 38.487 0.052 0.000 0.996 303 N HN 0.142 nan 8.380 nan 0.000 0.503 304 W N 3.096 124.414 121.300 0.030 0.000 2.193 304 W HA 0.206 4.866 4.660 -0.001 0.000 0.338 304 W C 0.426 176.964 176.519 0.033 0.000 1.310 304 W CA 0.527 57.896 57.345 0.039 0.000 1.243 304 W CB 0.477 29.974 29.460 0.061 0.000 1.165 304 W HN -0.008 nan 8.180 nan 0.000 0.566 305 S N 0.000 115.387 115.700 -0.521 0.000 2.498 305 S HA 0.000 4.470 4.470 0.001 0.000 0.327 305 S CA 0.000 57.805 58.200 -0.658 0.000 1.107 305 S CB 0.000 63.083 63.200 -0.196 0.000 0.593 305 S HN 0.000 nan 8.310 nan 0.000 0.517