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 1j1g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDSFWFVQQW PPAVcSFQKS GScPGSGLRT FTIHGLWPQQ SGTSLTNcPG DATA SEQUENCE SPFDITKISH LQSQLNTLWP SVLRANNQQF WSHEWTKHGT cSESTFNQAA DATA SEQUENCE YFKLAVDMRN NYDIIGALRP HAAGPNGRTK SRQAIKGFLK AKFGKFPGLR DATA SEQUENCE cRTDPQTKVS YLVEVVAcFA QDGSTLIDcT RDTcGANFIF 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 0.000 176.234 176.300 -0.110 0.000 1.140 1 M CA 0.000 55.221 55.300 -0.131 0.000 0.988 1 M CB 0.000 32.471 32.600 -0.214 0.000 1.302 2 D N -0.173 120.161 120.400 -0.110 0.000 2.520 2 D HA 0.410 5.050 4.640 -0.001 0.000 0.223 2 D C -0.235 176.042 176.300 -0.039 0.000 1.186 2 D CA 0.562 54.529 54.000 -0.055 0.000 0.821 2 D CB 0.577 41.361 40.800 -0.027 0.000 1.072 2 D HN 1.029 nan 8.370 nan 0.000 0.518 3 S N -1.822 113.810 115.700 -0.113 0.000 2.663 3 S HA 0.618 5.087 4.470 -0.001 0.000 0.264 3 S C -1.672 172.850 174.600 -0.130 0.000 1.112 3 S CA -1.168 57.021 58.200 -0.018 0.000 0.823 3 S CB 0.540 63.806 63.200 0.112 0.000 1.111 3 S HN -0.035 nan 8.310 nan 0.000 0.476 4 F N -0.014 120.067 119.950 0.218 0.000 2.563 4 F HA 0.714 5.241 4.527 -0.000 0.000 0.316 4 F C -1.205 174.841 175.800 0.411 0.000 1.076 4 F CA -0.372 57.771 58.000 0.237 0.000 0.921 4 F CB 1.665 40.757 39.000 0.154 0.000 1.209 4 F HN 0.623 nan 8.300 nan 0.000 0.462 5 W N 3.977 125.463 121.300 0.310 0.000 2.318 5 W HA 0.360 5.019 4.660 -0.000 0.000 0.315 5 W C -1.072 175.432 176.519 -0.024 0.000 1.033 5 W CA -1.553 55.854 57.345 0.103 0.000 1.275 5 W CB 1.115 30.603 29.460 0.048 0.000 1.250 5 W HN 0.172 nan 8.180 nan 0.000 0.421 6 F N 5.548 125.476 119.950 -0.037 0.000 2.350 6 F HA 0.508 5.035 4.527 -0.001 0.000 0.365 6 F C -0.468 175.075 175.800 -0.428 0.000 1.122 6 F CA -1.287 56.546 58.000 -0.279 0.000 1.139 6 F CB 0.372 39.243 39.000 -0.216 0.000 1.220 6 F HN -0.101 nan 8.300 nan 0.000 0.499 7 V N 6.850 126.203 119.914 -0.936 0.000 2.364 7 V HA 0.335 4.455 4.120 -0.001 0.000 0.272 7 V C -0.183 175.398 176.094 -0.854 0.000 1.036 7 V CA -0.587 61.167 62.300 -0.909 0.000 0.880 7 V CB 0.960 32.123 31.823 -1.100 0.000 0.991 7 V HN 0.641 nan 8.190 nan 0.000 0.460 8 Q N 4.057 123.475 119.800 -0.637 0.000 2.274 8 Q HA 0.544 4.884 4.340 -0.001 0.000 0.260 8 Q C -0.564 175.487 176.000 0.085 0.000 0.974 8 Q CA -0.648 54.964 55.803 -0.318 0.000 0.876 8 Q CB 2.607 31.178 28.738 -0.279 0.000 1.297 8 Q HN 0.870 nan 8.270 nan 0.000 0.446 9 Q N 1.113 121.046 119.800 0.222 0.000 2.345 9 Q HA 0.355 4.694 4.340 -0.001 0.000 0.268 9 Q C -1.181 174.957 176.000 0.229 0.000 1.054 9 Q CA -0.806 55.151 55.803 0.257 0.000 0.835 9 Q CB 1.973 30.798 28.738 0.145 0.000 1.339 9 Q HN 0.736 nan 8.270 nan 0.000 0.447 10 W N 4.800 125.989 121.300 -0.185 0.000 2.316 10 W HA 0.251 4.910 4.660 -0.001 0.000 0.339 10 W C -2.426 173.977 176.519 -0.193 0.000 1.002 10 W CA -2.445 54.588 57.345 -0.519 0.000 1.465 10 W CB 1.125 30.299 29.460 -0.477 0.000 1.300 10 W HN 0.675 nan 8.180 nan 0.000 0.378 11 P HA -0.261 nan 4.420 nan 0.000 0.219 11 P C -1.504 175.528 177.300 -0.446 0.000 1.161 11 P CA 2.907 65.787 63.100 -0.366 0.000 0.909 11 P CB -0.800 30.699 31.700 -0.336 0.000 0.793 12 P HA -0.160 nan 4.420 nan 0.000 0.215 12 P C 1.491 178.571 177.300 -0.367 0.000 1.153 12 P CA 2.168 64.939 63.100 -0.548 0.000 0.853 12 P CB -0.687 30.598 31.700 -0.691 0.000 0.788 13 A N -0.616 122.014 122.820 -0.317 0.000 1.877 13 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 13 A C 2.349 179.957 177.584 0.039 0.000 1.186 13 A CA 1.832 53.850 52.037 -0.033 0.000 0.620 13 A CB -1.747 17.467 19.000 0.357 0.000 0.822 13 A HN 0.012 nan 8.150 nan 0.000 0.443 14 V N -0.912 119.040 119.914 0.063 0.000 2.287 14 V HA -0.332 3.788 4.120 -0.001 0.000 0.248 14 V C 2.579 178.728 176.094 0.092 0.000 1.053 14 V CA 2.136 64.518 62.300 0.136 0.000 1.027 14 V CB -1.029 30.812 31.823 0.029 0.000 0.646 14 V HN 0.698 nan 8.190 nan 0.000 0.447 15 c N 0.638 119.202 118.600 -0.060 0.000 2.448 15 c HA -0.061 4.508 4.570 -0.001 0.000 0.280 15 c C 3.153 177.161 174.090 -0.138 0.000 1.398 15 c CA 0.946 57.221 56.329 -0.090 0.000 1.774 15 c CB -1.205 41.223 42.510 -0.137 0.000 1.888 15 c HN 0.790 nan 8.230 nan 0.000 0.519 16 S N 0.332 115.878 115.700 -0.257 0.000 2.442 16 S HA -0.113 4.357 4.470 -0.001 0.000 0.236 16 S C 1.227 175.517 174.600 -0.517 0.000 1.007 16 S CA 1.313 59.243 58.200 -0.450 0.000 0.965 16 S CB -0.731 62.046 63.200 -0.705 0.000 0.773 16 S HN 0.575 nan 8.310 nan 0.000 0.504 17 F N 1.329 121.204 119.950 -0.125 0.000 2.789 17 F HA 0.340 4.867 4.527 -0.000 0.000 0.300 17 F C 1.159 176.919 175.800 -0.066 0.000 1.132 17 F CA -0.032 57.917 58.000 -0.085 0.000 1.404 17 F CB -0.057 38.908 39.000 -0.058 0.000 1.114 17 F HN 0.137 nan 8.300 nan 0.000 0.584 18 Q N 1.631 121.453 119.800 0.037 0.000 2.490 18 Q HA 0.118 4.457 4.340 -0.001 0.000 0.226 18 Q C 0.722 176.703 176.000 -0.032 0.000 1.132 18 Q CA -0.037 55.770 55.803 0.006 0.000 0.928 18 Q CB 0.716 29.442 28.738 -0.020 0.000 1.299 18 Q HN 0.192 nan 8.270 nan 0.000 0.528 19 K N 0.064 120.452 120.400 -0.019 0.000 2.487 19 K HA 0.077 4.396 4.320 -0.001 0.000 0.192 19 K C 0.467 177.049 176.600 -0.030 0.000 1.027 19 K CA 0.060 56.326 56.287 -0.034 0.000 1.054 19 K CB 0.524 33.012 32.500 -0.020 0.000 0.824 19 K HN 0.233 nan 8.250 nan 0.000 0.510 20 S N -0.712 114.972 115.700 -0.026 0.000 2.536 20 S HA 0.595 5.064 4.470 -0.001 0.000 0.271 20 S C -0.443 174.139 174.600 -0.030 0.000 1.134 20 S CA 0.222 58.407 58.200 -0.025 0.000 0.897 20 S CB 1.367 64.556 63.200 -0.017 0.000 1.094 20 S HN 0.538 nan 8.310 nan 0.000 0.473 21 G N 2.533 111.313 108.800 -0.032 0.000 2.796 21 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.571 21 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.571 21 G C -0.129 174.744 174.900 -0.044 0.000 1.370 21 G CA -0.285 44.794 45.100 -0.036 0.000 0.856 21 G HN 1.955 nan 8.290 nan 0.000 0.538 22 S N -1.984 113.689 115.700 -0.046 0.000 2.614 22 S HA 0.603 5.073 4.470 -0.001 0.000 0.265 22 S C 0.211 174.774 174.600 -0.062 0.000 1.303 22 S CA 0.183 58.351 58.200 -0.053 0.000 1.000 22 S CB 1.897 65.067 63.200 -0.049 0.000 0.935 22 S HN 2.211 nan 8.310 nan 0.000 0.551 23 c N 3.281 121.839 118.600 -0.071 0.000 3.146 23 c HA 0.446 5.016 4.570 -0.001 0.000 0.382 23 c C -2.152 171.885 174.090 -0.089 0.000 1.060 23 c CA -1.014 55.265 56.329 -0.083 0.000 1.304 23 c CB 0.242 42.700 42.510 -0.087 0.000 1.699 23 c HN 0.810 nan 8.230 nan 0.000 0.532 24 P HA -0.073 nan 4.420 nan 0.000 0.218 24 P C 1.531 178.775 177.300 -0.093 0.000 1.146 24 P CA 1.955 65.010 63.100 -0.075 0.000 0.820 24 P CB 0.194 31.858 31.700 -0.061 0.000 0.778 25 G N -0.970 107.762 108.800 -0.112 0.000 2.470 25 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.220 25 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.220 25 G C 1.517 176.298 174.900 -0.200 0.000 1.121 25 G CA 0.535 45.544 45.100 -0.151 0.000 0.766 25 G HN 0.214 nan 8.290 nan 0.000 0.553 26 S N 0.152 115.752 115.700 -0.167 0.000 2.469 26 S HA -0.000 4.469 4.470 -0.001 0.000 0.238 26 S C 2.106 176.604 174.600 -0.171 0.000 0.998 26 S CA 0.919 59.012 58.200 -0.178 0.000 0.957 26 S CB 0.003 63.121 63.200 -0.137 0.000 0.764 26 S HN 0.516 nan 8.310 nan 0.000 0.514 27 G N 0.064 108.775 108.800 -0.147 0.000 3.159 27 G HA2 0.394 4.354 3.960 -0.001 0.000 0.232 27 G HA3 0.394 4.354 3.960 -0.001 0.000 0.232 27 G C 0.126 174.949 174.900 -0.129 0.000 1.116 27 G CA -0.319 44.708 45.100 -0.121 0.000 0.767 27 G HN 0.294 nan 8.290 nan 0.000 0.547 28 L N -0.033 121.080 121.223 -0.184 0.000 2.343 28 L HA 0.532 4.872 4.340 -0.001 0.000 0.275 28 L C 0.904 177.603 176.870 -0.286 0.000 1.056 28 L CA -0.697 54.037 54.840 -0.176 0.000 0.804 28 L CB 1.800 43.767 42.059 -0.155 0.000 1.203 28 L HN -0.025 nan 8.230 nan 0.000 0.440 29 R N 0.193 120.604 120.500 -0.149 0.000 2.662 29 R HA 0.221 4.561 4.340 -0.001 0.000 0.396 29 R C -0.404 176.033 176.300 0.227 0.000 1.096 29 R CA -0.065 55.990 56.100 -0.076 0.000 1.081 29 R CB 1.146 31.468 30.300 0.037 0.000 1.382 29 R HN 0.596 nan 8.270 nan 0.000 0.580 30 T N -0.949 113.736 114.554 0.218 0.000 2.883 30 T HA 0.427 4.776 4.350 -0.001 0.000 0.301 30 T C -1.213 173.760 174.700 0.456 0.000 1.158 30 T CA -0.580 61.794 62.100 0.457 0.000 1.007 30 T CB 0.835 69.876 68.868 0.288 0.000 1.186 30 T HN -0.030 nan 8.240 nan 0.000 0.499 31 F N 2.876 123.109 119.950 0.471 0.000 2.484 31 F HA 0.438 4.965 4.527 -0.001 0.000 0.360 31 F C 1.518 177.437 175.800 0.199 0.000 1.101 31 F CA 0.350 58.568 58.000 0.365 0.000 1.251 31 F CB 1.156 40.299 39.000 0.238 0.000 1.132 31 F HN 0.623 nan 8.300 nan 0.000 0.570 32 T N 1.210 115.945 114.554 0.302 0.000 2.926 32 T HA 0.666 5.016 4.350 -0.001 0.000 0.289 32 T C -0.350 174.381 174.700 0.051 0.000 1.054 32 T CA -0.995 61.216 62.100 0.185 0.000 1.015 32 T CB 1.288 70.270 68.868 0.190 0.000 1.167 32 T HN 0.326 nan 8.240 nan 0.000 0.526 33 I N 1.664 122.178 120.570 -0.094 0.000 2.471 33 I HA 0.187 4.357 4.170 -0.001 0.000 0.286 33 I C 1.564 177.437 176.117 -0.406 0.000 1.079 33 I CA -0.385 60.616 61.300 -0.499 0.000 1.398 33 I CB 0.673 38.098 38.000 -0.958 0.000 1.403 33 I HN 0.881 nan 8.210 nan 0.000 0.530 34 H N 5.214 124.028 119.070 -0.426 0.000 2.361 34 H HA 0.330 4.885 4.556 -0.001 0.000 0.308 34 H C 0.746 176.008 175.328 -0.111 0.000 1.053 34 H CA 0.428 56.481 56.048 0.008 0.000 1.377 34 H CB 0.792 30.553 29.762 -0.001 0.000 1.434 34 H HN 0.687 nan 8.280 nan 0.000 0.548 35 G N 0.310 108.833 108.800 -0.462 0.000 2.506 35 G HA2 0.365 4.325 3.960 -0.001 0.000 0.292 35 G HA3 0.365 4.325 3.960 -0.001 0.000 0.292 35 G C -2.351 172.216 174.900 -0.555 0.000 1.425 35 G CA -0.667 44.227 45.100 -0.343 0.000 0.788 35 G HN 0.222 nan 8.290 nan 0.000 0.490 36 L N 0.696 121.861 121.223 -0.097 0.000 2.353 36 L HA 0.748 5.088 4.340 -0.001 0.000 0.270 36 L C -1.523 175.616 176.870 0.448 0.000 1.003 36 L CA -1.311 53.539 54.840 0.017 0.000 0.862 36 L CB 0.549 42.469 42.059 -0.231 0.000 1.221 36 L HN 0.490 nan 8.230 nan 0.000 0.430 37 W N 6.360 127.770 121.300 0.182 0.000 2.291 37 W HA 0.482 5.142 4.660 -0.000 0.000 0.312 37 W C -2.290 174.353 176.519 0.206 0.000 1.061 37 W CA -3.230 54.206 57.345 0.152 0.000 1.296 37 W CB 0.579 30.020 29.460 -0.031 0.000 1.223 37 W HN 0.409 nan 8.180 nan 0.000 0.421 38 P HA 0.006 nan 4.420 nan 0.000 0.269 38 P C -0.023 177.227 177.300 -0.085 0.000 1.209 38 P CA 0.460 63.559 63.100 -0.002 0.000 0.776 38 P CB 0.848 32.518 31.700 -0.050 0.000 0.876 39 Q N 1.819 121.501 119.800 -0.198 0.000 2.399 39 Q HA 0.616 4.955 4.340 -0.001 0.000 0.276 39 Q C -0.964 174.929 176.000 -0.179 0.000 1.098 39 Q CA -0.670 54.997 55.803 -0.225 0.000 0.827 39 Q CB 2.517 31.092 28.738 -0.272 0.000 1.386 39 Q HN 0.249 nan 8.270 nan 0.000 0.443 40 Q N -0.446 119.258 119.800 -0.160 0.000 2.380 40 Q HA 0.289 4.629 4.340 -0.001 0.000 0.245 40 Q C -1.222 174.722 176.000 -0.093 0.000 0.893 40 Q CA -0.017 55.719 55.803 -0.112 0.000 0.922 40 Q CB 1.033 29.707 28.738 -0.105 0.000 1.432 40 Q HN 0.663 nan 8.270 nan 0.000 0.434 41 S N 2.905 118.568 115.700 -0.062 0.000 3.587 41 S HA -0.134 4.336 4.470 -0.001 0.000 0.337 41 S C 0.891 175.465 174.600 -0.043 0.000 1.119 41 S CA 1.763 59.938 58.200 -0.042 0.000 0.976 41 S CB -1.751 61.425 63.200 -0.041 0.000 0.922 41 S HN 1.955 nan 8.310 nan 0.000 0.503 42 G N -0.840 107.928 108.800 -0.054 0.000 2.159 42 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.256 42 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.256 42 G C 0.036 174.865 174.900 -0.119 0.000 0.977 42 G CA 0.661 45.734 45.100 -0.045 0.000 0.652 42 G HN 1.196 nan 8.290 nan 0.000 0.531 43 T N -0.061 114.392 114.554 -0.169 0.000 2.893 43 T HA 0.622 4.972 4.350 -0.001 0.000 0.291 43 T C 0.259 174.792 174.700 -0.278 0.000 1.028 43 T CA 0.466 62.444 62.100 -0.204 0.000 0.995 43 T CB 1.404 70.192 68.868 -0.132 0.000 1.051 43 T HN 0.347 nan 8.240 nan 0.000 0.470 44 S N 3.641 119.154 115.700 -0.312 0.000 2.505 44 S HA 0.382 4.851 4.470 -0.001 0.000 0.276 44 S C 0.045 174.520 174.600 -0.208 0.000 1.274 44 S CA -0.557 57.473 58.200 -0.283 0.000 1.053 44 S CB -0.028 63.000 63.200 -0.287 0.000 0.919 44 S HN 0.520 nan 8.310 nan 0.000 0.490 45 L N 4.290 125.413 121.223 -0.168 0.000 2.319 45 L HA 0.368 4.708 4.340 -0.001 0.000 0.280 45 L C 0.830 177.576 176.870 -0.206 0.000 1.099 45 L CA -0.276 54.465 54.840 -0.164 0.000 0.828 45 L CB 0.304 42.280 42.059 -0.139 0.000 1.150 45 L HN 0.678 nan 8.230 nan 0.000 0.442 46 T N -0.988 113.417 114.554 -0.248 0.000 2.906 46 T HA 0.364 4.713 4.350 -0.001 0.000 0.295 46 T C 0.099 174.626 174.700 -0.288 0.000 1.075 46 T CA -0.948 60.939 62.100 -0.355 0.000 1.005 46 T CB 1.625 70.242 68.868 -0.418 0.000 1.136 46 T HN 0.578 nan 8.240 nan 0.000 0.498 47 N N -0.584 117.918 118.700 -0.331 0.000 2.725 47 N HA -0.151 4.589 4.740 -0.001 0.000 0.251 47 N C -0.335 175.057 175.510 -0.197 0.000 1.031 47 N CA 0.466 53.367 53.050 -0.249 0.000 0.720 47 N CB -2.120 36.252 38.487 -0.191 0.000 0.930 47 N HN 0.786 nan 8.380 nan 0.000 0.543 48 c N 0.817 119.286 118.600 -0.218 0.000 2.593 48 c HA 0.270 4.839 4.570 -0.001 0.000 0.409 48 c C -1.310 172.690 174.090 -0.150 0.000 1.304 48 c CA -1.045 55.182 56.329 -0.169 0.000 2.007 48 c CB 0.341 42.747 42.510 -0.173 0.000 2.614 48 c HN 0.269 nan 8.230 nan 0.000 0.585 49 P HA 0.383 nan 4.420 nan 0.000 0.265 49 P C 0.249 177.515 177.300 -0.056 0.000 1.193 49 P CA 1.032 64.094 63.100 -0.064 0.000 0.765 49 P CB 0.427 32.104 31.700 -0.040 0.000 0.823 50 G N 0.831 109.617 108.800 -0.024 0.000 2.554 50 G HA2 0.364 4.324 3.960 -0.001 0.000 0.306 50 G HA3 0.364 4.324 3.960 -0.001 0.000 0.306 50 G C -1.095 173.885 174.900 0.134 0.000 1.320 50 G CA -0.525 44.594 45.100 0.032 0.000 0.800 50 G HN 0.302 nan 8.290 nan 0.000 0.481 51 S N 1.496 117.350 115.700 0.255 0.000 2.560 51 S HA 0.393 4.862 4.470 -0.001 0.000 0.284 51 S C -2.167 172.676 174.600 0.404 0.000 1.327 51 S CA -0.250 58.121 58.200 0.285 0.000 1.055 51 S CB 0.987 64.353 63.200 0.276 0.000 0.868 51 S HN 0.401 nan 8.310 nan 0.000 0.506 52 P HA 0.167 nan 4.420 nan 0.000 0.272 52 P C -0.294 177.202 177.300 0.328 0.000 1.223 52 P CA -0.547 62.729 63.100 0.294 0.000 0.784 52 P CB 0.313 32.116 31.700 0.171 0.000 0.923 53 F N 2.426 122.541 119.950 0.275 0.000 2.608 53 F HA 0.133 4.659 4.527 -0.001 0.000 0.380 53 F C 0.347 176.139 175.800 -0.012 0.000 1.083 53 F CA 0.553 58.612 58.000 0.099 0.000 1.266 53 F CB 0.096 39.230 39.000 0.223 0.000 1.076 53 F HN 0.156 nan 8.300 nan 0.000 0.574 54 D N 6.446 126.290 120.400 -0.926 0.000 2.473 54 D HA 0.106 4.746 4.640 -0.001 0.000 0.253 54 D C 0.671 176.422 176.300 -0.915 0.000 1.233 54 D CA -0.408 53.192 54.000 -0.666 0.000 0.908 54 D CB 0.924 41.509 40.800 -0.359 0.000 1.170 54 D HN 0.571 nan 8.370 nan 0.000 0.558 55 I N 3.334 123.450 120.570 -0.757 0.000 2.423 55 I HA -0.220 3.950 4.170 -0.001 0.000 0.254 55 I C 2.216 178.161 176.117 -0.287 0.000 1.151 55 I CA 2.148 63.168 61.300 -0.467 0.000 1.421 55 I CB -0.152 37.806 38.000 -0.070 0.000 1.079 55 I HN 0.585 nan 8.210 nan 0.000 0.431 56 T N -2.442 111.977 114.554 -0.226 0.000 2.881 56 T HA -0.194 4.155 4.350 -0.001 0.000 0.270 56 T C 1.892 176.516 174.700 -0.127 0.000 1.068 56 T CA 1.243 63.263 62.100 -0.134 0.000 1.131 56 T CB -0.534 68.274 68.868 -0.100 0.000 0.871 56 T HN 0.377 nan 8.240 nan 0.000 0.479 57 K N 1.142 121.419 120.400 -0.205 0.000 2.362 57 K HA 0.151 4.471 4.320 -0.001 0.000 0.200 57 K C 1.559 178.126 176.600 -0.056 0.000 1.046 57 K CA 1.135 57.335 56.287 -0.145 0.000 0.952 57 K CB -0.243 32.121 32.500 -0.226 0.000 0.753 57 K HN 0.709 nan 8.250 nan 0.000 0.466 58 I N -2.590 117.870 120.570 -0.183 0.000 3.658 58 I HA 0.148 4.318 4.170 -0.001 0.000 0.328 58 I C 1.316 177.276 176.117 -0.262 0.000 1.567 58 I CA -0.298 60.831 61.300 -0.285 0.000 1.078 58 I CB 0.712 38.394 38.000 -0.530 0.000 1.267 58 I HN -0.137 nan 8.210 nan 0.000 0.495 59 S N 1.312 116.984 115.700 -0.047 0.000 2.399 59 S HA -0.255 4.215 4.470 -0.001 0.000 0.231 59 S C 1.931 176.531 174.600 -0.001 0.000 1.022 59 S CA 1.564 59.752 58.200 -0.019 0.000 0.983 59 S CB -0.938 62.274 63.200 0.020 0.000 0.803 59 S HN 0.778 nan 8.310 nan 0.000 0.480 60 H N 0.917 119.944 119.070 -0.072 0.000 2.556 60 H HA 0.295 4.850 4.556 -0.001 0.000 0.268 60 H C 1.186 176.482 175.328 -0.053 0.000 0.996 60 H CA 0.314 56.332 56.048 -0.050 0.000 1.157 60 H CB -0.424 29.313 29.762 -0.042 0.000 1.355 60 H HN 0.464 nan 8.280 nan 0.000 0.597 61 L N 1.227 122.174 121.223 -0.460 0.000 2.959 61 L HA 0.081 4.420 4.340 -0.001 0.000 0.259 61 L C 2.185 178.900 176.870 -0.259 0.000 1.185 61 L CA -0.043 54.572 54.840 -0.376 0.000 0.998 61 L CB 0.347 42.102 42.059 -0.507 0.000 1.337 61 L HN 0.159 nan 8.230 nan 0.000 0.555 62 Q N -0.400 119.298 119.800 -0.169 0.000 2.170 62 Q HA -0.193 4.147 4.340 -0.001 0.000 0.203 62 Q C 2.104 178.118 176.000 0.023 0.000 0.976 62 Q CA 1.865 57.631 55.803 -0.062 0.000 0.858 62 Q CB -0.274 28.489 28.738 0.042 0.000 0.907 62 Q HN 0.344 nan 8.270 nan 0.000 0.433 63 S N 0.753 116.460 115.700 0.012 0.000 2.345 63 S HA -0.196 4.273 4.470 -0.001 0.000 0.220 63 S C 1.907 176.540 174.600 0.054 0.000 1.031 63 S CA 1.458 59.687 58.200 0.047 0.000 0.996 63 S CB -0.055 63.166 63.200 0.035 0.000 0.882 63 S HN 0.459 nan 8.310 nan 0.000 0.445 64 Q N 0.992 120.800 119.800 0.014 0.000 2.084 64 Q HA 0.075 4.415 4.340 -0.001 0.000 0.202 64 Q C 2.220 178.256 176.000 0.060 0.000 0.978 64 Q CA 1.532 57.353 55.803 0.029 0.000 0.844 64 Q CB -0.423 28.309 28.738 -0.009 0.000 0.898 64 Q HN 0.508 nan 8.270 nan 0.000 0.426 65 L N 0.241 121.444 121.223 -0.032 0.000 2.056 65 L HA -0.137 4.203 4.340 -0.001 0.000 0.207 65 L C 1.849 178.919 176.870 0.333 0.000 1.078 65 L CA 0.754 55.557 54.840 -0.060 0.000 0.749 65 L CB -0.380 41.175 42.059 -0.840 0.000 0.901 65 L HN 0.309 nan 8.230 nan 0.000 0.433 66 N N -0.753 118.166 118.700 0.365 0.000 2.381 66 N HA -0.109 4.631 4.740 -0.001 0.000 0.182 66 N C 1.713 177.407 175.510 0.307 0.000 1.025 66 N CA 1.474 54.787 53.050 0.439 0.000 0.888 66 N CB 0.023 38.697 38.487 0.312 0.000 0.965 66 N HN 0.313 nan 8.380 nan 0.000 0.438 67 T N 0.871 115.566 114.554 0.236 0.000 2.901 67 T HA 0.164 4.513 4.350 -0.001 0.000 0.252 67 T C 2.010 176.842 174.700 0.220 0.000 1.035 67 T CA 0.441 62.656 62.100 0.190 0.000 1.142 67 T CB 0.178 69.129 68.868 0.138 0.000 0.869 67 T HN 0.094 nan 8.240 nan 0.000 0.442 68 L N -1.281 120.088 121.223 0.243 0.000 2.477 68 L HA 0.251 4.590 4.340 -0.001 0.000 0.220 68 L C 1.071 178.151 176.870 0.350 0.000 1.106 68 L CA 0.251 55.240 54.840 0.249 0.000 0.851 68 L CB 0.224 42.397 42.059 0.190 0.000 0.994 68 L HN 0.318 nan 8.230 nan 0.000 0.462 69 W N 2.975 124.442 121.300 0.279 0.000 1.513 69 W HA 0.338 4.997 4.660 -0.001 0.000 0.311 69 W C -2.619 174.284 176.519 0.639 0.000 0.821 69 W CA -2.565 55.030 57.345 0.417 0.000 2.622 69 W CB 0.387 30.045 29.460 0.331 0.000 1.907 69 W HN -0.107 nan 8.180 nan 0.000 0.562 70 P HA 0.099 nan 4.420 nan 0.000 0.276 70 P C -0.020 177.579 177.300 0.498 0.000 1.252 70 P CA 0.050 63.457 63.100 0.512 0.000 0.802 70 P CB 1.789 33.664 31.700 0.293 0.000 1.035 71 S N 0.340 116.192 115.700 0.254 0.000 2.499 71 S HA 0.154 4.624 4.470 -0.001 0.000 0.275 71 S C 1.162 175.718 174.600 -0.075 0.000 1.257 71 S CA -0.650 57.518 58.200 -0.055 0.000 1.050 71 S CB -0.357 62.720 63.200 -0.206 0.000 0.937 71 S HN 0.323 nan 8.310 nan 0.000 0.490 72 V N 4.661 124.496 119.914 -0.132 0.000 3.506 72 V HA 0.245 4.365 4.120 -0.001 0.000 0.263 72 V C 1.327 177.338 176.094 -0.138 0.000 1.203 72 V CA 0.696 62.936 62.300 -0.101 0.000 1.133 72 V CB -0.731 31.040 31.823 -0.088 0.000 0.802 72 V HN 0.823 nan 8.190 nan 0.000 0.459 73 L N -0.227 120.879 121.223 -0.195 0.000 2.253 73 L HA 0.355 4.695 4.340 -0.001 0.000 0.205 73 L C 1.589 178.375 176.870 -0.141 0.000 1.078 73 L CA 0.686 55.426 54.840 -0.167 0.000 0.805 73 L CB 0.005 41.944 42.059 -0.200 0.000 0.963 73 L HN 0.309 nan 8.230 nan 0.000 0.459 74 R N -1.311 119.095 120.500 -0.158 0.000 2.922 74 R HA 0.593 4.933 4.340 -0.001 0.000 0.256 74 R C -0.078 176.158 176.300 -0.106 0.000 1.138 74 R CA -0.196 55.831 56.100 -0.122 0.000 0.995 74 R CB 1.012 31.236 30.300 -0.127 0.000 1.226 74 R HN -0.176 nan 8.270 nan 0.000 0.481 75 A N 0.492 123.259 122.820 -0.088 0.000 2.379 75 A HA 0.079 4.399 4.320 -0.001 0.000 0.236 75 A C 0.210 177.737 177.584 -0.094 0.000 1.272 75 A CA 0.047 52.039 52.037 -0.076 0.000 0.886 75 A CB -0.337 18.628 19.000 -0.058 0.000 0.962 75 A HN 0.466 nan 8.150 nan 0.000 0.504 76 N N 0.948 119.577 118.700 -0.119 0.000 2.699 76 N HA 0.122 4.861 4.740 -0.001 0.000 0.232 76 N C -0.176 175.192 175.510 -0.238 0.000 1.027 76 N CA -0.313 52.644 53.050 -0.156 0.000 0.920 76 N CB 0.382 38.794 38.487 -0.125 0.000 1.148 76 N HN 0.169 nan 8.380 nan 0.000 0.509 77 N N 2.063 120.551 118.700 -0.353 0.000 2.142 77 N HA -0.108 4.632 4.740 -0.001 0.000 0.186 77 N C 1.179 175.924 175.510 -1.274 0.000 1.023 77 N CA 1.055 53.712 53.050 -0.655 0.000 0.852 77 N CB 0.079 38.181 38.487 -0.642 0.000 0.998 77 N HN 0.635 nan 8.380 nan 0.000 0.424 78 Q N 0.678 119.833 119.800 -1.075 0.000 2.135 78 Q HA -0.183 4.157 4.340 -0.001 0.000 0.204 78 Q C 2.008 177.739 176.000 -0.449 0.000 0.981 78 Q CA 1.156 56.488 55.803 -0.786 0.000 0.856 78 Q CB -0.104 28.472 28.738 -0.270 0.000 0.902 78 Q HN 0.500 nan 8.270 nan 0.000 0.425 79 Q N -0.320 119.301 119.800 -0.298 0.000 2.124 79 Q HA -0.195 4.145 4.340 -0.001 0.000 0.202 79 Q C 1.809 177.793 176.000 -0.028 0.000 0.977 79 Q CA 1.087 56.808 55.803 -0.137 0.000 0.850 79 Q CB -0.062 28.627 28.738 -0.083 0.000 0.901 79 Q HN 0.312 nan 8.270 nan 0.000 0.429 80 F N -0.120 119.679 119.950 -0.252 0.000 2.146 80 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 80 F C 1.398 177.221 175.800 0.038 0.000 1.096 80 F CA 0.980 58.946 58.000 -0.057 0.000 1.275 80 F CB -0.535 38.431 39.000 -0.056 0.000 1.008 80 F HN 0.227 nan 8.300 nan 0.000 0.480 81 W N -0.060 121.066 121.300 -0.291 0.000 2.358 81 W HA -0.103 4.556 4.660 -0.001 0.000 0.303 81 W C 2.963 179.199 176.519 -0.471 0.000 1.208 81 W CA 1.238 58.271 57.345 -0.520 0.000 1.274 81 W CB -1.923 27.205 29.460 -0.552 0.000 1.138 81 W HN 0.114 nan 8.180 nan 0.000 0.515 82 S N -0.952 114.352 115.700 -0.661 0.000 2.368 82 S HA -0.238 4.232 4.470 -0.001 0.000 0.225 82 S C 1.965 176.517 174.600 -0.080 0.000 1.030 82 S CA 1.754 59.418 58.200 -0.894 0.000 0.999 82 S CB -0.751 62.031 63.200 -0.697 0.000 0.844 82 S HN 0.327 nan 8.310 nan 0.000 0.459 83 H N 0.441 119.503 119.070 -0.014 0.000 2.353 83 H HA -0.017 4.539 4.556 -0.001 0.000 0.300 83 H C 1.911 177.362 175.328 0.205 0.000 1.090 83 H CA 1.693 57.814 56.048 0.122 0.000 1.327 83 H CB -0.108 29.777 29.762 0.205 0.000 1.383 83 H HN 0.405 nan 8.280 nan 0.000 0.508 84 E N 0.283 120.617 120.200 0.223 0.000 2.150 84 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 84 E C 2.205 178.983 176.600 0.298 0.000 0.985 84 E CA 0.445 57.052 56.400 0.345 0.000 0.814 84 E CB -0.525 29.456 29.700 0.469 0.000 0.752 84 E HN 0.670 nan 8.360 nan 0.000 0.466 85 W N 1.773 123.163 121.300 0.150 0.000 2.408 85 W HA -0.149 4.511 4.660 -0.000 0.000 0.311 85 W C 1.632 178.157 176.519 0.010 0.000 1.190 85 W CA 1.785 59.197 57.345 0.112 0.000 1.321 85 W CB -0.284 29.437 29.460 0.434 0.000 1.143 85 W HN -0.006 nan 8.180 nan 0.000 0.501 86 T N 0.938 115.435 114.554 -0.095 0.000 2.788 86 T HA -0.243 4.107 4.350 -0.001 0.000 0.268 86 T C 1.815 176.301 174.700 -0.357 0.000 1.044 86 T CA 1.987 63.950 62.100 -0.229 0.000 1.139 86 T CB -0.313 68.549 68.868 -0.010 0.000 0.867 86 T HN 0.148 nan 8.240 nan 0.000 0.454 87 K N -0.781 119.375 120.400 -0.407 0.000 2.262 87 K HA -0.011 4.308 4.320 -0.001 0.000 0.200 87 K C 1.769 177.926 176.600 -0.739 0.000 1.049 87 K CA 0.760 56.696 56.287 -0.585 0.000 0.979 87 K CB 0.225 32.259 32.500 -0.776 0.000 0.773 87 K HN 0.448 nan 8.250 nan 0.000 0.474 88 H N -2.367 116.517 119.070 -0.310 0.000 2.176 88 H HA 0.139 4.695 4.556 -0.000 0.000 0.228 88 H C 1.880 177.007 175.328 -0.335 0.000 0.879 88 H CA 0.698 56.608 56.048 -0.229 0.000 1.027 88 H CB -0.052 29.720 29.762 0.017 0.000 1.356 88 H HN 0.260 nan 8.280 nan 0.000 0.425 89 G N 1.436 109.958 108.800 -0.463 0.000 2.442 89 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.219 89 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.219 89 G C 1.815 175.926 174.900 -1.315 0.000 1.141 89 G CA 2.126 46.489 45.100 -1.229 0.000 0.763 89 G HN 0.511 nan 8.290 nan 0.000 0.554 90 T N -1.630 112.101 114.554 -1.371 0.000 2.897 90 T HA -0.172 4.178 4.350 -0.001 0.000 0.271 90 T C 2.117 176.563 174.700 -0.423 0.000 1.084 90 T CA 1.321 62.870 62.100 -0.919 0.000 1.123 90 T CB -0.803 67.672 68.868 -0.655 0.000 0.865 90 T HN 0.237 nan 8.240 nan 0.000 0.496 91 c N 2.324 120.719 118.600 -0.341 0.000 2.491 91 c HA 0.207 4.777 4.570 -0.001 0.000 0.277 91 c C 2.609 176.652 174.090 -0.077 0.000 1.455 91 c CA 0.499 56.722 56.329 -0.177 0.000 1.758 91 c CB -1.494 40.923 42.510 -0.155 0.000 1.745 91 c HN 0.802 nan 8.230 nan 0.000 0.558 92 S N -0.843 114.847 115.700 -0.017 0.000 2.730 92 S HA 0.093 4.562 4.470 -0.001 0.000 0.244 92 S C 1.018 175.776 174.600 0.262 0.000 1.022 92 S CA -0.086 58.226 58.200 0.186 0.000 1.014 92 S CB -0.498 62.977 63.200 0.457 0.000 0.963 92 S HN 0.643 nan 8.310 nan 0.000 0.540 93 E N 2.100 122.375 120.200 0.125 0.000 2.333 93 E HA -0.077 4.272 4.350 -0.001 0.000 0.198 93 E C 1.256 177.953 176.600 0.161 0.000 1.007 93 E CA 1.057 57.588 56.400 0.219 0.000 0.845 93 E CB -0.209 29.608 29.700 0.195 0.000 0.766 93 E HN 0.550 nan 8.360 nan 0.000 0.507 94 S N -0.459 115.297 115.700 0.094 0.000 2.419 94 S HA -0.129 4.341 4.470 -0.001 0.000 0.233 94 S C 1.836 176.446 174.600 0.017 0.000 1.016 94 S CA 1.622 59.851 58.200 0.048 0.000 0.974 94 S CB -0.049 63.164 63.200 0.021 0.000 0.786 94 S HN 0.561 nan 8.310 nan 0.000 0.492 95 T N -2.547 112.014 114.554 0.012 0.000 2.954 95 T HA 0.375 4.725 4.350 -0.001 0.000 0.252 95 T C 0.017 174.481 174.700 -0.393 0.000 0.983 95 T CA -0.243 61.736 62.100 -0.203 0.000 0.941 95 T CB 0.027 68.716 68.868 -0.299 0.000 1.141 95 T HN 0.129 nan 8.240 nan 0.000 0.500 96 F N 3.983 124.051 119.950 0.195 0.000 2.500 96 F HA 0.504 5.031 4.527 -0.001 0.000 0.349 96 F C 0.128 176.096 175.800 0.281 0.000 1.127 96 F CA -1.845 56.296 58.000 0.235 0.000 0.998 96 F CB 0.943 40.130 39.000 0.313 0.000 1.237 96 F HN 0.112 nan 8.300 nan 0.000 0.439 97 N N 1.113 120.017 118.700 0.339 0.000 2.288 97 N HA 0.007 4.747 4.740 -0.001 0.000 0.237 97 N C 1.039 176.710 175.510 0.268 0.000 1.311 97 N CA -0.359 52.856 53.050 0.276 0.000 0.909 97 N CB 0.448 39.019 38.487 0.141 0.000 1.167 97 N HN 0.697 nan 8.380 nan 0.000 0.476 98 Q N -0.604 119.178 119.800 -0.029 0.000 2.112 98 Q HA -0.251 4.089 4.340 -0.001 0.000 0.206 98 Q C 1.779 177.846 176.000 0.112 0.000 0.987 98 Q CA 2.171 57.769 55.803 -0.341 0.000 0.858 98 Q CB -0.445 27.808 28.738 -0.808 0.000 0.905 98 Q HN 0.781 nan 8.270 nan 0.000 0.420 99 A N 0.666 123.538 122.820 0.087 0.000 1.883 99 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 99 A C 2.263 179.981 177.584 0.223 0.000 1.186 99 A CA 1.898 54.035 52.037 0.166 0.000 0.624 99 A CB -1.020 18.074 19.000 0.157 0.000 0.822 99 A HN 0.558 nan 8.150 nan 0.000 0.444 100 A N -1.843 121.120 122.820 0.238 0.000 1.969 100 A HA -0.052 4.268 4.320 -0.001 0.000 0.218 100 A C 2.107 179.829 177.584 0.229 0.000 1.169 100 A CA 1.611 53.805 52.037 0.262 0.000 0.635 100 A CB -0.719 18.498 19.000 0.361 0.000 0.810 100 A HN 0.766 nan 8.150 nan 0.000 0.445 101 Y N -0.724 119.672 120.300 0.160 0.000 2.163 101 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 101 Y C 1.856 177.690 175.900 -0.111 0.000 1.136 101 Y CA 1.886 59.990 58.100 0.007 0.000 1.147 101 Y CB -0.464 38.136 38.460 0.233 0.000 0.987 101 Y HN 0.252 nan 8.280 nan 0.000 0.509 102 F N 0.591 120.563 119.950 0.037 0.000 2.234 102 F HA -0.067 4.460 4.527 -0.001 0.000 0.299 102 F C 2.348 178.058 175.800 -0.150 0.000 1.087 102 F CA 1.648 59.598 58.000 -0.083 0.000 1.340 102 F CB -0.424 38.525 39.000 -0.085 0.000 1.031 102 F HN 0.011 nan 8.300 nan 0.000 0.500 103 K N 0.693 121.114 120.400 0.035 0.000 2.148 103 K HA -0.138 4.181 4.320 -0.001 0.000 0.204 103 K C 1.874 178.374 176.600 -0.167 0.000 1.050 103 K CA 1.074 57.339 56.287 -0.037 0.000 0.942 103 K CB -0.723 31.794 32.500 0.028 0.000 0.724 103 K HN 0.174 nan 8.250 nan 0.000 0.446 104 L N 0.489 121.541 121.223 -0.284 0.000 2.017 104 L HA -0.001 4.339 4.340 -0.001 0.000 0.208 104 L C 2.146 178.637 176.870 -0.631 0.000 1.073 104 L CA 2.172 56.709 54.840 -0.505 0.000 0.745 104 L CB -1.106 40.507 42.059 -0.743 0.000 0.894 104 L HN 0.251 nan 8.230 nan 0.000 0.432 105 A N -1.439 121.025 122.820 -0.594 0.000 1.902 105 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 105 A C 2.293 179.656 177.584 -0.368 0.000 1.181 105 A CA 1.930 53.633 52.037 -0.557 0.000 0.623 105 A CB -1.048 17.742 19.000 -0.351 0.000 0.818 105 A HN 0.286 nan 8.150 nan 0.000 0.443 106 V N 0.645 120.448 119.914 -0.185 0.000 2.295 106 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 106 V C 2.195 178.200 176.094 -0.149 0.000 1.049 106 V CA 2.380 64.626 62.300 -0.090 0.000 1.024 106 V CB -0.787 31.012 31.823 -0.040 0.000 0.648 106 V HN 0.508 nan 8.190 nan 0.000 0.447 107 D N -0.500 119.771 120.400 -0.215 0.000 2.144 107 D HA -0.156 4.483 4.640 -0.001 0.000 0.199 107 D C 2.184 178.314 176.300 -0.284 0.000 0.984 107 D CA 1.365 55.243 54.000 -0.202 0.000 0.834 107 D CB -0.254 40.425 40.800 -0.202 0.000 0.955 107 D HN 0.363 nan 8.370 nan 0.000 0.465 108 M N 0.004 119.269 119.600 -0.558 0.000 2.086 108 M HA -0.169 4.311 4.480 -0.001 0.000 0.261 108 M C 2.235 178.282 176.300 -0.421 0.000 1.067 108 M CA 1.142 55.970 55.300 -0.787 0.000 1.116 108 M CB -0.060 31.445 32.600 -1.825 0.000 1.348 108 M HN -0.121 nan 8.290 nan 0.000 0.407 109 R N 1.112 121.469 120.500 -0.239 0.000 2.081 109 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 109 R C 1.566 177.939 176.300 0.121 0.000 1.131 109 R CA 1.744 57.953 56.100 0.182 0.000 0.960 109 R CB -0.769 29.664 30.300 0.222 0.000 0.856 109 R HN 0.342 nan 8.270 nan 0.000 0.436 110 N N 0.564 119.289 118.700 0.041 0.000 2.381 110 N HA -0.089 4.651 4.740 -0.001 0.000 0.182 110 N C 0.343 175.899 175.510 0.076 0.000 1.025 110 N CA 0.980 54.066 53.050 0.059 0.000 0.888 110 N CB -0.157 38.346 38.487 0.027 0.000 0.965 110 N HN 0.302 nan 8.380 nan 0.000 0.438 111 N N -0.648 118.090 118.700 0.065 0.000 2.280 111 N HA -0.028 4.711 4.740 -0.001 0.000 0.192 111 N C -0.663 174.952 175.510 0.176 0.000 1.109 111 N CA 0.088 53.205 53.050 0.112 0.000 0.855 111 N CB 0.336 38.871 38.487 0.080 0.000 0.974 111 N HN 0.222 nan 8.380 nan 0.000 0.482 112 Y N 1.099 121.390 120.300 -0.016 0.000 2.535 112 Y HA 0.162 4.712 4.550 -0.000 0.000 0.351 112 Y C -0.792 175.098 175.900 -0.016 0.000 1.050 112 Y CA -1.175 56.780 58.100 -0.242 0.000 1.168 112 Y CB 0.172 38.421 38.460 -0.352 0.000 1.116 112 Y HN -0.199 nan 8.280 nan 0.000 0.654 113 D N 3.566 124.086 120.400 0.201 0.000 2.402 113 D HA 0.134 4.774 4.640 -0.001 0.000 0.235 113 D C 1.159 177.567 176.300 0.180 0.000 1.226 113 D CA 0.379 54.495 54.000 0.193 0.000 0.918 113 D CB 0.384 41.281 40.800 0.162 0.000 1.043 113 D HN 0.635 nan 8.370 nan 0.000 0.506 114 I N 3.397 124.021 120.570 0.091 0.000 2.142 114 I HA -0.270 3.900 4.170 -0.001 0.000 0.240 114 I C 2.000 178.154 176.117 0.062 0.000 1.078 114 I CA 0.509 61.801 61.300 -0.013 0.000 1.343 114 I CB -0.072 37.664 38.000 -0.440 0.000 1.046 114 I HN 0.462 nan 8.210 nan 0.000 0.405 115 I N 1.061 121.723 120.570 0.152 0.000 2.226 115 I HA -0.181 3.989 4.170 -0.001 0.000 0.245 115 I C 2.710 178.868 176.117 0.067 0.000 1.100 115 I CA 1.749 63.141 61.300 0.154 0.000 1.374 115 I CB -2.082 36.033 38.000 0.192 0.000 1.057 115 I HN 0.261 nan 8.210 nan 0.000 0.413 116 G N 0.550 109.387 108.800 0.062 0.000 2.448 116 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.219 116 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.219 116 G C 1.768 176.627 174.900 -0.069 0.000 1.127 116 G CA 0.878 45.979 45.100 0.002 0.000 0.766 116 G HN 0.501 nan 8.290 nan 0.000 0.552 117 A N -0.153 122.633 122.820 -0.056 0.000 2.021 117 A HA 0.378 4.698 4.320 -0.001 0.000 0.216 117 A C 2.278 179.820 177.584 -0.070 0.000 1.163 117 A CA 0.622 52.582 52.037 -0.128 0.000 0.676 117 A CB -0.082 18.806 19.000 -0.187 0.000 0.818 117 A HN 0.348 nan 8.150 nan 0.000 0.453 118 L N -1.774 119.425 121.223 -0.041 0.000 2.316 118 L HA 0.092 4.432 4.340 -0.001 0.000 0.207 118 L C 2.517 179.279 176.870 -0.179 0.000 1.070 118 L CA 0.641 55.445 54.840 -0.060 0.000 0.820 118 L CB -0.442 41.665 42.059 0.080 0.000 0.992 118 L HN 0.386 nan 8.230 nan 0.000 0.466 119 R N 1.091 121.511 120.500 -0.133 0.000 2.134 119 R HA -0.218 4.121 4.340 -0.001 0.000 0.248 119 R C -0.414 175.739 176.300 -0.245 0.000 1.143 119 R CA 2.302 58.315 56.100 -0.145 0.000 0.957 119 R CB -1.245 28.997 30.300 -0.096 0.000 0.867 119 R HN 0.233 nan 8.270 nan 0.000 0.441 120 P HA -0.114 nan 4.420 nan 0.000 0.218 120 P C 0.089 177.072 177.300 -0.529 0.000 1.149 120 P CA 1.224 64.029 63.100 -0.492 0.000 0.817 120 P CB -0.022 31.285 31.700 -0.654 0.000 0.785 121 H N -1.059 117.806 119.070 -0.341 0.000 2.538 121 H HA 0.497 5.053 4.556 -0.001 0.000 0.286 121 H C 0.893 176.011 175.328 -0.351 0.000 1.035 121 H CA 0.267 56.035 56.048 -0.467 0.000 1.169 121 H CB -0.525 28.554 29.762 -1.138 0.000 1.417 121 H HN 0.003 nan 8.280 nan 0.000 0.567 122 A N 0.758 123.476 122.820 -0.170 0.000 2.822 122 A HA -0.187 4.133 4.320 -0.001 0.000 0.287 122 A C 1.599 179.155 177.584 -0.046 0.000 1.479 122 A CA 0.896 52.884 52.037 -0.082 0.000 0.779 122 A CB -2.039 16.941 19.000 -0.032 0.000 1.022 122 A HN 0.600 nan 8.150 nan 0.000 0.532 123 A N -0.688 122.085 122.820 -0.079 0.000 2.431 123 A HA 0.592 4.912 4.320 -0.001 0.000 0.239 123 A C 1.367 179.034 177.584 0.139 0.000 1.230 123 A CA 1.194 53.261 52.037 0.050 0.000 0.928 123 A CB -0.355 18.660 19.000 0.025 0.000 1.006 123 A HN 2.153 nan 8.150 nan 0.000 0.520 124 G N 1.275 110.101 108.800 0.043 0.000 2.699 124 G HA2 0.398 4.357 3.960 -0.001 0.000 0.246 124 G HA3 0.398 4.357 3.960 -0.001 0.000 0.246 124 G C -2.366 172.458 174.900 -0.127 0.000 1.219 124 G CA -0.848 44.266 45.100 0.024 0.000 0.866 124 G HN 0.205 nan 8.290 nan 0.000 0.572 125 P HA 0.107 nan 4.420 nan 0.000 0.271 125 P C -0.515 176.601 177.300 -0.307 0.000 1.226 125 P CA -0.128 62.436 63.100 -0.893 0.000 0.765 125 P CB 1.026 31.933 31.700 -1.322 0.000 0.835 126 N N 1.989 120.577 118.700 -0.186 0.000 2.193 126 N HA 0.080 4.820 4.740 -0.001 0.000 0.236 126 N C 0.949 176.455 175.510 -0.007 0.000 1.347 126 N CA 0.073 53.087 53.050 -0.059 0.000 0.812 126 N CB -0.401 38.066 38.487 -0.033 0.000 1.297 126 N HN 0.581 nan 8.380 nan 0.000 0.499 127 G N 0.720 109.528 108.800 0.014 0.000 2.155 127 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.257 127 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.257 127 G C -0.074 174.873 174.900 0.078 0.000 0.983 127 G CA 0.605 45.757 45.100 0.085 0.000 0.676 127 G HN 0.553 nan 8.290 nan 0.000 0.528 128 R N -0.894 119.642 120.500 0.059 0.000 2.943 128 R HA 0.660 5.000 4.340 -0.001 0.000 0.246 128 R C 0.187 176.520 176.300 0.055 0.000 1.201 128 R CA -0.195 55.932 56.100 0.044 0.000 1.056 128 R CB 0.605 30.921 30.300 0.027 0.000 1.243 128 R HN 0.131 nan 8.270 nan 0.000 0.498 129 T N 1.308 115.868 114.554 0.011 0.000 2.916 129 T HA 0.122 4.472 4.350 -0.001 0.000 0.303 129 T C -0.541 174.124 174.700 -0.059 0.000 1.025 129 T CA 0.065 62.145 62.100 -0.033 0.000 1.142 129 T CB 0.212 69.044 68.868 -0.060 0.000 0.947 129 T HN 0.187 nan 8.240 nan 0.000 0.544 130 K N 2.770 123.052 120.400 -0.197 0.000 2.435 130 K HA 0.429 4.749 4.320 -0.001 0.000 0.251 130 K C -0.602 175.666 176.600 -0.554 0.000 0.954 130 K CA -0.726 55.401 56.287 -0.266 0.000 0.820 130 K CB 1.986 34.405 32.500 -0.134 0.000 1.292 130 K HN 0.585 nan 8.250 nan 0.000 0.436 131 S N 0.896 116.392 115.700 -0.340 0.000 2.499 131 S HA 0.167 4.636 4.470 -0.001 0.000 0.279 131 S C 1.166 175.587 174.600 -0.298 0.000 1.219 131 S CA -0.376 57.639 58.200 -0.309 0.000 1.062 131 S CB 0.947 64.052 63.200 -0.157 0.000 0.978 131 S HN 0.665 nan 8.310 nan 0.000 0.489 132 R N 3.375 123.729 120.500 -0.243 0.000 2.083 132 R HA -0.144 4.196 4.340 -0.001 0.000 0.237 132 R C 2.044 178.350 176.300 0.009 0.000 1.137 132 R CA 2.117 58.246 56.100 0.048 0.000 0.951 132 R CB -0.388 29.986 30.300 0.124 0.000 0.851 132 R HN 0.839 nan 8.270 nan 0.000 0.434 133 Q N -0.449 119.315 119.800 -0.060 0.000 2.096 133 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 133 Q C 2.161 178.085 176.000 -0.126 0.000 0.982 133 Q CA 1.765 57.520 55.803 -0.080 0.000 0.850 133 Q CB -0.140 28.541 28.738 -0.095 0.000 0.901 133 Q HN 0.484 nan 8.270 nan 0.000 0.422 134 A N 1.006 123.719 122.820 -0.179 0.000 1.877 134 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 134 A C 1.984 179.348 177.584 -0.368 0.000 1.186 134 A CA 1.203 53.021 52.037 -0.365 0.000 0.620 134 A CB -0.530 18.347 19.000 -0.205 0.000 0.822 134 A HN 0.254 nan 8.150 nan 0.000 0.443 135 I N 0.118 120.685 120.570 -0.006 0.000 2.179 135 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 135 I C 2.242 178.437 176.117 0.130 0.000 1.088 135 I CA 1.729 63.143 61.300 0.191 0.000 1.357 135 I CB -1.282 36.868 38.000 0.249 0.000 1.051 135 I HN 0.378 nan 8.210 nan 0.000 0.409 136 K N 0.481 120.939 120.400 0.096 0.000 2.097 136 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 136 K C 2.175 178.877 176.600 0.170 0.000 1.049 136 K CA 1.322 57.714 56.287 0.174 0.000 0.933 136 K CB -0.485 32.133 32.500 0.197 0.000 0.717 136 K HN 0.422 nan 8.250 nan 0.000 0.442 137 G N 0.837 109.646 108.800 0.014 0.000 2.418 137 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 137 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 137 G C 1.185 175.974 174.900 -0.186 0.000 1.158 137 G CA 0.504 45.534 45.100 -0.117 0.000 0.771 137 G HN 0.100 nan 8.290 nan 0.000 0.545 138 F N 0.739 120.651 119.950 -0.064 0.000 2.146 138 F HA 0.122 4.649 4.527 -0.000 0.000 0.298 138 F C 2.604 178.336 175.800 -0.112 0.000 1.096 138 F CA 0.458 58.379 58.000 -0.131 0.000 1.275 138 F CB -0.630 38.341 39.000 -0.048 0.000 1.008 138 F HN 0.026 nan 8.300 nan 0.000 0.480 139 L N -0.203 121.109 121.223 0.149 0.000 2.141 139 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 139 L C 2.527 179.423 176.870 0.043 0.000 1.094 139 L CA 1.236 56.150 54.840 0.123 0.000 0.763 139 L CB -0.596 41.596 42.059 0.221 0.000 0.908 139 L HN 0.108 nan 8.230 nan 0.000 0.437 140 K N 0.727 121.081 120.400 -0.076 0.000 2.057 140 K HA -0.172 4.148 4.320 -0.001 0.000 0.206 140 K C 2.142 178.605 176.600 -0.228 0.000 1.050 140 K CA 1.325 57.447 56.287 -0.274 0.000 0.935 140 K CB -0.047 32.019 32.500 -0.724 0.000 0.715 140 K HN 0.236 nan 8.250 nan 0.000 0.439 141 A N 1.468 124.173 122.820 -0.192 0.000 1.902 141 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 141 A C 2.040 179.508 177.584 -0.193 0.000 1.181 141 A CA 1.916 53.852 52.037 -0.167 0.000 0.623 141 A CB -0.419 18.505 19.000 -0.127 0.000 0.818 141 A HN 0.310 nan 8.150 nan 0.000 0.443 142 K N -1.054 119.175 120.400 -0.284 0.000 2.062 142 K HA 0.027 4.347 4.320 -0.001 0.000 0.205 142 K C 1.061 177.278 176.600 -0.639 0.000 1.051 142 K CA 1.548 57.516 56.287 -0.531 0.000 0.941 142 K CB -0.422 31.573 32.500 -0.840 0.000 0.719 142 K HN 0.378 nan 8.250 nan 0.000 0.440 143 F N -1.172 118.682 119.950 -0.160 0.000 2.731 143 F HA 0.334 4.861 4.527 -0.000 0.000 0.298 143 F C 1.568 177.305 175.800 -0.105 0.000 1.106 143 F CA 0.363 58.278 58.000 -0.142 0.000 1.329 143 F CB 0.654 39.545 39.000 -0.181 0.000 1.100 143 F HN 0.278 nan 8.300 nan 0.000 0.592 144 G N -0.324 108.467 108.800 -0.015 0.000 2.234 144 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.235 144 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.235 144 G C 0.360 175.191 174.900 -0.115 0.000 0.997 144 G CA -0.064 44.995 45.100 -0.067 0.000 0.623 144 G HN 0.164 nan 8.290 nan 0.000 0.514 145 K N -0.569 119.775 120.400 -0.094 0.000 2.482 145 K HA 0.652 4.972 4.320 -0.001 0.000 0.257 145 K C -0.897 175.624 176.600 -0.132 0.000 0.969 145 K CA -1.001 55.208 56.287 -0.130 0.000 0.842 145 K CB 1.172 33.639 32.500 -0.056 0.000 1.359 145 K HN -0.001 nan 8.250 nan 0.000 0.441 146 F N 3.436 123.383 119.950 -0.005 0.000 2.456 146 F HA 0.212 4.739 4.527 -0.001 0.000 0.358 146 F C -1.359 174.415 175.800 -0.044 0.000 1.095 146 F CA -1.195 56.796 58.000 -0.015 0.000 1.216 146 F CB 0.382 39.363 39.000 -0.032 0.000 1.125 146 F HN 0.233 nan 8.300 nan 0.000 0.549 147 P HA 0.334 nan 4.420 nan 0.000 0.284 147 P C -0.728 176.528 177.300 -0.073 0.000 1.292 147 P CA -0.598 62.503 63.100 0.001 0.000 0.800 147 P CB 1.321 33.047 31.700 0.042 0.000 1.188 148 G N 0.674 109.338 108.800 -0.227 0.000 2.422 148 G HA2 0.559 4.519 3.960 -0.001 0.000 0.317 148 G HA3 0.559 4.519 3.960 -0.001 0.000 0.317 148 G C -0.543 174.194 174.900 -0.272 0.000 1.210 148 G CA -0.621 44.310 45.100 -0.282 0.000 0.930 148 G HN 0.314 nan 8.290 nan 0.000 0.468 149 L N 2.427 123.533 121.223 -0.195 0.000 2.334 149 L HA 0.614 4.954 4.340 -0.001 0.000 0.277 149 L C 0.075 176.823 176.870 -0.204 0.000 1.075 149 L CA -0.987 53.727 54.840 -0.210 0.000 0.804 149 L CB 1.333 43.284 42.059 -0.179 0.000 1.174 149 L HN 0.250 nan 8.230 nan 0.000 0.438 150 R N 1.713 122.089 120.500 -0.207 0.000 2.476 150 R HA 0.510 4.850 4.340 -0.001 0.000 0.305 150 R C -1.315 174.907 176.300 -0.130 0.000 0.965 150 R CA -0.437 55.583 56.100 -0.133 0.000 0.867 150 R CB 1.702 31.950 30.300 -0.086 0.000 1.176 150 R HN 0.619 nan 8.270 nan 0.000 0.447 151 c N 1.377 119.923 118.600 -0.090 0.000 2.719 151 c HA 0.668 5.238 4.570 -0.001 0.000 0.327 151 c C 0.110 174.208 174.090 0.014 0.000 1.238 151 c CA -0.707 55.597 56.329 -0.042 0.000 1.727 151 c CB 2.411 44.896 42.510 -0.041 0.000 2.256 151 c HN 0.770 nan 8.230 nan 0.000 0.489 152 R N 0.266 120.815 120.500 0.082 0.000 2.651 152 R HA 0.553 4.893 4.340 -0.001 0.000 0.278 152 R C -1.342 175.073 176.300 0.191 0.000 1.010 152 R CA -0.097 55.977 56.100 -0.044 0.000 0.896 152 R CB 1.731 31.748 30.300 -0.472 0.000 1.211 152 R HN 0.819 nan 8.270 nan 0.000 0.456 153 T N 2.441 117.073 114.554 0.129 0.000 2.767 153 T HA 0.090 4.439 4.350 -0.001 0.000 0.288 153 T C -0.666 174.272 174.700 0.396 0.000 0.963 153 T CA -0.439 61.828 62.100 0.279 0.000 1.019 153 T CB 1.028 69.994 68.868 0.162 0.000 0.923 153 T HN 0.448 nan 8.240 nan 0.000 0.468 154 D N 3.835 124.557 120.400 0.537 0.000 2.401 154 D HA 0.056 4.696 4.640 -0.001 0.000 0.254 154 D C -1.549 174.907 176.300 0.260 0.000 1.192 154 D CA -1.729 52.542 54.000 0.451 0.000 0.885 154 D CB 1.506 42.494 40.800 0.313 0.000 1.147 154 D HN 0.146 nan 8.370 nan 0.000 0.478 155 P HA -0.119 nan 4.420 nan 0.000 0.221 155 P C 0.770 178.132 177.300 0.103 0.000 1.145 155 P CA 1.035 64.214 63.100 0.132 0.000 0.795 155 P CB 0.461 32.228 31.700 0.112 0.000 0.775 156 Q N -1.436 118.425 119.800 0.103 0.000 2.084 156 Q HA -0.034 4.305 4.340 -0.001 0.000 0.194 156 Q C 2.161 178.208 176.000 0.079 0.000 0.969 156 Q CA 2.031 57.879 55.803 0.075 0.000 0.829 156 Q CB -1.426 27.347 28.738 0.057 0.000 0.904 156 Q HN 0.281 nan 8.270 nan 0.000 0.464 157 T N -2.453 112.162 114.554 0.101 0.000 3.057 157 T HA 0.120 4.470 4.350 -0.001 0.000 0.254 157 T C 0.386 175.151 174.700 0.108 0.000 1.094 157 T CA 0.179 62.339 62.100 0.100 0.000 1.088 157 T CB 0.224 69.163 68.868 0.118 0.000 0.934 157 T HN 0.052 nan 8.240 nan 0.000 0.497 158 K N 0.125 120.606 120.400 0.135 0.000 3.341 158 K HA -0.106 4.213 4.320 -0.001 0.000 0.305 158 K C -0.060 176.623 176.600 0.139 0.000 1.270 158 K CA 0.432 56.797 56.287 0.130 0.000 0.897 158 K CB -2.834 29.719 32.500 0.088 0.000 1.264 158 K HN 0.502 nan 8.250 nan 0.000 0.468 159 V N 1.461 121.480 119.914 0.174 0.000 2.686 159 V HA 0.184 4.304 4.120 -0.001 0.000 0.295 159 V C 1.028 177.225 176.094 0.171 0.000 1.055 159 V CA -0.221 62.144 62.300 0.109 0.000 1.050 159 V CB 1.730 33.589 31.823 0.060 0.000 0.984 159 V HN 0.306 nan 8.190 nan 0.000 0.482 160 S N 3.952 119.689 115.700 0.062 0.000 2.480 160 S HA 0.636 5.106 4.470 -0.001 0.000 0.286 160 S C -1.162 173.489 174.600 0.085 0.000 1.180 160 S CA -0.402 57.901 58.200 0.172 0.000 1.075 160 S CB 0.153 63.453 63.200 0.168 0.000 0.996 160 S HN 0.461 nan 8.310 nan 0.000 0.487 161 Y N 3.022 123.495 120.300 0.290 0.000 2.446 161 Y HA 0.490 5.040 4.550 -0.001 0.000 0.345 161 Y C -0.059 175.939 175.900 0.164 0.000 0.984 161 Y CA -1.083 57.194 58.100 0.296 0.000 1.058 161 Y CB 1.264 39.920 38.460 0.327 0.000 1.220 161 Y HN 0.577 nan 8.280 nan 0.000 0.455 162 L N 4.225 125.556 121.223 0.181 0.000 2.410 162 L HA 0.259 4.599 4.340 -0.001 0.000 0.273 162 L C 0.477 177.455 176.870 0.180 0.000 1.144 162 L CA 0.300 55.035 54.840 -0.175 0.000 0.863 162 L CB 0.519 42.253 42.059 -0.542 0.000 1.140 162 L HN 0.697 nan 8.230 nan 0.000 0.463 163 V N 0.510 120.502 119.914 0.131 0.000 3.359 163 V HA 0.482 4.602 4.120 -0.001 0.000 0.245 163 V C 0.453 176.682 176.094 0.225 0.000 1.247 163 V CA 0.014 62.459 62.300 0.242 0.000 1.145 163 V CB -0.280 31.667 31.823 0.206 0.000 0.906 163 V HN 0.775 nan 8.190 nan 0.000 0.464 164 E N -0.270 120.001 120.200 0.118 0.000 2.408 164 E HA 0.726 5.076 4.350 -0.001 0.000 0.275 164 E C -1.895 174.677 176.600 -0.048 0.000 0.935 164 E CA -0.706 55.760 56.400 0.109 0.000 0.775 164 E CB 3.329 33.051 29.700 0.037 0.000 1.277 164 E HN 0.064 nan 8.360 nan 0.000 0.455 165 V N 1.805 121.640 119.914 -0.132 0.000 2.577 165 V HA 0.324 4.444 4.120 -0.001 0.000 0.303 165 V C -0.617 175.229 176.094 -0.413 0.000 1.042 165 V CA -0.796 61.322 62.300 -0.303 0.000 0.872 165 V CB 1.832 33.395 31.823 -0.433 0.000 0.998 165 V HN 0.414 nan 8.190 nan 0.000 0.423 166 V N 3.645 123.290 119.914 -0.448 0.000 2.435 166 V HA 0.820 4.939 4.120 -0.001 0.000 0.290 166 V C 0.378 176.165 176.094 -0.511 0.000 1.030 166 V CA -0.486 61.481 62.300 -0.555 0.000 0.881 166 V CB 1.754 33.122 31.823 -0.758 0.000 0.983 166 V HN 0.985 nan 8.190 nan 0.000 0.445 167 A N 3.753 126.266 122.820 -0.512 0.000 2.287 167 A HA 0.630 4.949 4.320 -0.001 0.000 0.317 167 A C -0.383 177.035 177.584 -0.277 0.000 1.220 167 A CA -0.342 51.357 52.037 -0.563 0.000 0.835 167 A CB 0.668 19.096 19.000 -0.953 0.000 1.180 167 A HN 0.849 nan 8.150 nan 0.000 0.500 168 c N 2.211 120.639 118.600 -0.286 0.000 2.330 168 c HA 0.742 5.312 4.570 -0.001 0.000 0.344 168 c C -0.273 173.709 174.090 -0.179 0.000 1.273 168 c CA -0.248 56.058 56.329 -0.039 0.000 1.879 168 c CB -1.035 41.492 42.510 0.028 0.000 2.376 168 c HN 0.689 nan 8.230 nan 0.000 0.534 169 F N 1.091 121.132 119.950 0.151 0.000 2.577 169 F HA 0.644 5.170 4.527 -0.001 0.000 0.318 169 F C 0.687 176.610 175.800 0.206 0.000 1.065 169 F CA -0.490 57.597 58.000 0.145 0.000 0.929 169 F CB 1.055 40.122 39.000 0.111 0.000 1.237 169 F HN 0.703 nan 8.300 nan 0.000 0.468 170 A N 1.007 124.047 122.820 0.365 0.000 2.310 170 A HA 0.215 4.535 4.320 -0.001 0.000 0.260 170 A C 1.145 178.925 177.584 0.326 0.000 1.112 170 A CA -0.196 51.998 52.037 0.262 0.000 0.804 170 A CB 0.111 19.227 19.000 0.194 0.000 1.081 170 A HN 0.931 nan 8.150 nan 0.000 0.499 171 Q N -0.115 119.807 119.800 0.203 0.000 2.368 171 Q HA -0.206 4.134 4.340 -0.001 0.000 0.210 171 Q C 0.422 176.660 176.000 0.396 0.000 0.982 171 Q CA 1.657 57.572 55.803 0.188 0.000 0.884 171 Q CB -0.474 28.309 28.738 0.076 0.000 0.933 171 Q HN 0.802 nan 8.270 nan 0.000 0.460 172 D N 0.197 120.804 120.400 0.346 0.000 2.363 172 D HA 0.034 4.673 4.640 -0.001 0.000 0.220 172 D C 1.222 177.766 176.300 0.406 0.000 0.994 172 D CA 0.757 54.969 54.000 0.353 0.000 0.890 172 D CB -0.318 40.614 40.800 0.220 0.000 0.906 172 D HN 0.420 nan 8.370 nan 0.000 0.530 173 G N 0.031 109.064 108.800 0.388 0.000 2.168 173 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.257 173 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.257 173 G C 0.900 175.651 174.900 -0.248 0.000 0.997 173 G CA 1.178 46.236 45.100 -0.071 0.000 0.708 173 G HN 0.807 nan 8.290 nan 0.000 0.520 174 S N -2.997 112.754 115.700 0.086 0.000 2.692 174 S HA 0.282 4.752 4.470 -0.001 0.000 0.269 174 S C 0.557 175.375 174.600 0.364 0.000 1.080 174 S CA 0.999 59.270 58.200 0.118 0.000 1.058 174 S CB 0.635 63.880 63.200 0.074 0.000 0.982 174 S HN 0.539 nan 8.310 nan 0.000 0.534 175 T N 3.915 118.671 114.554 0.337 0.000 2.723 175 T HA 0.504 4.853 4.350 -0.001 0.000 0.297 175 T C -0.143 174.663 174.700 0.176 0.000 0.925 175 T CA -0.305 61.934 62.100 0.231 0.000 1.030 175 T CB 0.538 69.500 68.868 0.157 0.000 0.905 175 T HN 0.273 nan 8.240 nan 0.000 0.502 176 L N 4.862 126.066 121.223 -0.031 0.000 2.456 176 L HA 0.482 4.822 4.340 -0.001 0.000 0.272 176 L C 0.473 177.264 176.870 -0.132 0.000 1.189 176 L CA -0.181 54.454 54.840 -0.342 0.000 0.846 176 L CB 0.290 42.145 42.059 -0.341 0.000 1.111 176 L HN 0.627 nan 8.230 nan 0.000 0.475 177 I N -2.194 118.293 120.570 -0.138 0.000 3.074 177 I HA 0.472 4.642 4.170 -0.001 0.000 0.310 177 I C -1.000 175.105 176.117 -0.019 0.000 1.153 177 I CA -1.123 60.161 61.300 -0.026 0.000 0.993 177 I CB 2.089 40.111 38.000 0.038 0.000 1.237 177 I HN 0.293 nan 8.210 nan 0.000 0.443 178 D N 2.605 123.030 120.400 0.040 0.000 2.424 178 D HA 0.197 4.836 4.640 -0.001 0.000 0.244 178 D C -0.350 175.996 176.300 0.078 0.000 1.134 178 D CA 0.093 54.149 54.000 0.095 0.000 0.881 178 D CB 1.330 42.232 40.800 0.170 0.000 1.191 178 D HN 0.502 nan 8.370 nan 0.000 0.445 179 c N 1.046 119.679 118.600 0.056 0.000 2.500 179 c HA 0.380 4.949 4.570 -0.001 0.000 0.367 179 c C 1.642 175.748 174.090 0.027 0.000 1.283 179 c CA -0.343 55.991 56.329 0.009 0.000 2.456 179 c CB 0.763 43.197 42.510 -0.126 0.000 2.457 179 c HN 0.750 nan 8.230 nan 0.000 0.632 180 T N -1.476 113.102 114.554 0.040 0.000 3.275 180 T HA 0.290 4.639 4.350 -0.001 0.000 0.298 180 T C -0.143 174.570 174.700 0.021 0.000 0.988 180 T CA -0.296 61.819 62.100 0.026 0.000 0.936 180 T CB -0.082 68.822 68.868 0.060 0.000 1.159 180 T HN 0.763 nan 8.240 nan 0.000 0.519 181 R N 0.819 121.314 120.500 -0.007 0.000 2.533 181 R HA 0.534 4.874 4.340 -0.001 0.000 0.288 181 R C -2.066 174.182 176.300 -0.087 0.000 1.039 181 R CA -0.388 55.711 56.100 -0.002 0.000 0.909 181 R CB 1.346 31.718 30.300 0.121 0.000 1.195 181 R HN 0.112 nan 8.270 nan 0.000 0.438 182 D N 2.355 122.721 120.400 -0.058 0.000 2.575 182 D HA 0.196 4.836 4.640 -0.001 0.000 0.236 182 D C 0.011 176.292 176.300 -0.031 0.000 1.075 182 D CA -0.300 53.657 54.000 -0.072 0.000 0.860 182 D CB 2.470 43.237 40.800 -0.055 0.000 1.475 182 D HN 0.672 nan 8.370 nan 0.000 0.474 183 T N -2.577 111.955 114.554 -0.037 0.000 3.248 183 T HA 0.327 4.677 4.350 -0.001 0.000 0.271 183 T C 0.288 174.988 174.700 0.001 0.000 1.005 183 T CA -0.319 61.779 62.100 -0.004 0.000 0.902 183 T CB -0.759 68.113 68.868 0.007 0.000 1.102 183 T HN 0.255 nan 8.240 nan 0.000 0.548 184 c N 1.112 119.715 118.600 0.006 0.000 2.454 184 c HA 0.904 5.474 4.570 -0.001 0.000 0.336 184 c C 1.484 175.639 174.090 0.108 0.000 1.189 184 c CA -0.773 55.594 56.329 0.064 0.000 1.877 184 c CB 1.037 43.588 42.510 0.068 0.000 2.348 184 c HN 0.726 nan 8.230 nan 0.000 0.508 185 G N 0.698 109.588 108.800 0.149 0.000 2.510 185 G HA2 0.465 4.425 3.960 -0.001 0.000 0.280 185 G HA3 0.465 4.425 3.960 -0.001 0.000 0.280 185 G C 1.038 176.000 174.900 0.105 0.000 1.386 185 G CA 0.356 45.516 45.100 0.101 0.000 1.047 185 G HN 1.035 nan 8.290 nan 0.000 0.527 186 A N -0.914 121.929 122.820 0.039 0.000 2.019 186 A HA 0.071 4.390 4.320 -0.001 0.000 0.219 186 A C 1.119 178.658 177.584 -0.074 0.000 1.164 186 A CA 1.014 53.045 52.037 -0.010 0.000 0.644 186 A CB -0.311 18.672 19.000 -0.028 0.000 0.805 186 A HN 0.512 nan 8.150 nan 0.000 0.449 187 N N -1.799 116.862 118.700 -0.065 0.000 2.357 187 N HA 0.668 5.407 4.740 -0.001 0.000 0.284 187 N C -1.189 174.271 175.510 -0.084 0.000 1.236 187 N CA -0.127 52.789 53.050 -0.223 0.000 0.774 187 N CB 2.184 40.579 38.487 -0.154 0.000 1.534 187 N HN 0.267 nan 8.380 nan 0.000 0.478 188 F N -1.602 118.349 119.950 0.002 0.000 2.770 188 F HA 0.542 5.069 4.527 -0.001 0.000 0.313 188 F C -1.568 174.227 175.800 -0.007 0.000 1.154 188 F CA -1.218 56.776 58.000 -0.011 0.000 0.923 188 F CB 0.631 39.649 39.000 0.029 0.000 1.301 188 F HN 0.079 nan 8.300 nan 0.000 0.449 189 I N 2.687 123.390 120.570 0.223 0.000 2.428 189 I HA 0.498 4.667 4.170 -0.001 0.000 0.289 189 I C -0.630 175.784 176.117 0.496 0.000 1.019 189 I CA -0.173 61.212 61.300 0.141 0.000 1.351 189 I CB 0.904 38.715 38.000 -0.315 0.000 1.412 189 I HN 0.724 nan 8.210 nan 0.000 0.513 190 F N 0.000 120.109 119.950 0.265 0.000 2.286 190 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 190 F CA 0.000 58.157 58.000 0.262 0.000 1.383 190 F CB 0.000 39.180 39.000 0.300 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574