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 1b06_1_E DATA FIRST_RESID 3 DATA SEQUENCE VIQLKRYEFP QLPYKVDALE PYISKDIIDV HYNGHHKGYV NGANSLLDRL DATA SEQUENCE EKLIKGDLPQ GQYDLQGILR GLTFNINGHK LHAIYWNNMA PAGKGGGKPG DATA SEQUENCE GALADLIDKQ YGSFDRFKQV FSESANSLPG SGWTVLYYDN ESGNLQIMTV DATA SEQUENCE ENHFMNHIAE LPVILIVDEF EHAYYLQYKN KRGDYLNAWW NVVNWDDAEK DATA SEQUENCE RLQKYLNK 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.087 176.094 -0.011 0.000 1.182 3 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 3 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 4 I N 2.555 123.118 120.570 -0.012 0.000 6.340 4 I HA -0.194 3.976 4.170 -0.001 0.000 0.126 4 I C -0.325 175.781 176.117 -0.019 0.000 1.427 4 I CA 1.060 62.351 61.300 -0.015 0.000 2.506 4 I CB -0.734 37.258 38.000 -0.015 0.000 2.696 4 I HN 1.085 nan 8.210 nan 0.000 0.291 5 Q N 6.226 126.014 119.800 -0.021 0.000 2.378 5 Q HA 0.683 5.022 4.340 -0.001 0.000 0.262 5 Q C -1.902 174.078 176.000 -0.033 0.000 0.978 5 Q CA -0.843 54.945 55.803 -0.026 0.000 0.918 5 Q CB 2.358 31.081 28.738 -0.024 0.000 1.415 5 Q HN 0.624 nan 8.270 nan 0.000 0.409 6 L N 2.504 123.703 121.223 -0.039 0.000 2.331 6 L HA 0.607 4.946 4.340 -0.001 0.000 0.275 6 L C -0.295 176.530 176.870 -0.074 0.000 1.022 6 L CA -0.981 53.827 54.840 -0.052 0.000 0.812 6 L CB 1.749 43.780 42.059 -0.046 0.000 1.257 6 L HN 0.573 nan 8.230 nan 0.000 0.435 7 K N 1.725 122.061 120.400 -0.106 0.000 2.154 7 K HA 0.382 4.701 4.320 -0.001 0.000 0.264 7 K C -0.500 175.967 176.600 -0.222 0.000 1.008 7 K CA -0.453 55.749 56.287 -0.141 0.000 0.937 7 K CB 0.785 33.196 32.500 -0.148 0.000 1.002 7 K HN 0.369 nan 8.250 nan 0.000 0.469 8 R N 1.747 122.126 120.500 -0.201 0.000 2.691 8 R HA 0.291 4.631 4.340 -0.001 0.000 0.259 8 R C -0.670 175.445 176.300 -0.309 0.000 1.048 8 R CA -0.692 55.279 56.100 -0.216 0.000 1.086 8 R CB 0.345 30.600 30.300 -0.075 0.000 1.166 8 R HN 0.566 nan 8.270 nan 0.000 0.526 9 Y N 0.292 120.574 120.300 -0.031 0.000 2.320 9 Y HA 0.242 4.792 4.550 -0.001 0.000 0.324 9 Y C 0.624 176.484 175.900 -0.067 0.000 1.190 9 Y CA -0.127 57.936 58.100 -0.062 0.000 1.215 9 Y CB 0.940 39.295 38.460 -0.175 0.000 1.221 9 Y HN 0.371 nan 8.280 nan 0.000 0.486 10 E N 1.399 121.675 120.200 0.126 0.000 2.195 10 E HA 0.264 4.614 4.350 -0.001 0.000 0.271 10 E C -1.541 175.142 176.600 0.137 0.000 0.923 10 E CA -0.934 55.528 56.400 0.104 0.000 0.790 10 E CB 1.124 30.878 29.700 0.090 0.000 1.155 10 E HN 0.397 nan 8.360 nan 0.000 0.402 11 F N 5.821 125.736 119.950 -0.058 0.000 2.471 11 F HA 0.263 4.789 4.527 -0.000 0.000 0.365 11 F C -1.856 173.935 175.800 -0.014 0.000 1.095 11 F CA -2.359 55.575 58.000 -0.110 0.000 1.174 11 F CB 0.216 39.111 39.000 -0.176 0.000 1.105 11 F HN 0.306 nan 8.300 nan 0.000 0.535 12 P HA 0.117 nan 4.420 nan 0.000 0.274 12 P C -1.264 175.798 177.300 -0.396 0.000 1.256 12 P CA -0.410 62.569 63.100 -0.201 0.000 0.795 12 P CB 0.789 32.517 31.700 0.047 0.000 1.038 13 Q N 0.142 119.820 119.800 -0.204 0.000 2.230 13 Q HA 0.314 4.654 4.340 -0.001 0.000 0.248 13 Q C -0.290 175.501 176.000 -0.348 0.000 0.915 13 Q CA -1.069 54.599 55.803 -0.226 0.000 0.900 13 Q CB 1.367 30.011 28.738 -0.157 0.000 1.229 13 Q HN 0.320 nan 8.270 nan 0.000 0.439 14 L N 4.061 124.890 121.223 -0.656 0.000 2.416 14 L HA 0.114 4.453 4.340 -0.001 0.000 0.272 14 L C -1.675 174.787 176.870 -0.679 0.000 1.161 14 L CA -1.019 53.254 54.840 -0.945 0.000 0.845 14 L CB 0.507 41.765 42.059 -1.335 0.000 1.119 14 L HN 0.486 nan 8.230 nan 0.000 0.464 15 P HA 0.034 nan 4.420 nan 0.000 0.242 15 P C -1.550 175.501 177.300 -0.415 0.000 1.197 15 P CA 0.778 63.567 63.100 -0.519 0.000 0.765 15 P CB -0.045 31.441 31.700 -0.356 0.000 0.936 16 Y N -3.688 116.519 120.300 -0.156 0.000 2.853 16 Y HA 0.499 5.049 4.550 -0.001 0.000 0.326 16 Y C -0.200 175.607 175.900 -0.155 0.000 1.384 16 Y CA -2.076 55.953 58.100 -0.118 0.000 1.077 16 Y CB 0.377 38.791 38.460 -0.077 0.000 1.395 16 Y HN -0.481 nan 8.280 nan 0.000 0.451 17 K N 0.997 121.489 120.400 0.153 0.000 2.258 17 K HA 0.298 4.618 4.320 -0.001 0.000 0.264 17 K C 1.128 177.787 176.600 0.099 0.000 1.007 17 K CA 0.238 56.559 56.287 0.056 0.000 0.941 17 K CB 1.860 34.386 32.500 0.043 0.000 0.966 17 K HN 0.730 nan 8.250 nan 0.000 0.480 18 V N -1.142 118.785 119.914 0.021 0.000 2.828 18 V HA -0.190 3.929 4.120 -0.001 0.000 0.260 18 V C 1.068 177.210 176.094 0.081 0.000 1.101 18 V CA 1.920 64.243 62.300 0.039 0.000 1.123 18 V CB -0.751 31.086 31.823 0.024 0.000 0.704 18 V HN 0.855 nan 8.190 nan 0.000 0.493 19 D N 0.005 120.443 120.400 0.064 0.000 2.402 19 D HA 0.323 4.963 4.640 -0.001 0.000 0.216 19 D C 1.576 177.899 176.300 0.037 0.000 1.128 19 D CA 0.553 54.587 54.000 0.057 0.000 0.833 19 D CB 0.523 41.348 40.800 0.042 0.000 0.971 19 D HN 0.474 nan 8.370 nan 0.000 0.503 20 A N 0.446 123.280 122.820 0.023 0.000 2.067 20 A HA 0.069 4.389 4.320 -0.001 0.000 0.219 20 A C 1.967 179.496 177.584 -0.092 0.000 1.158 20 A CA 0.545 52.553 52.037 -0.048 0.000 0.661 20 A CB -0.466 18.476 19.000 -0.097 0.000 0.801 20 A HN 0.343 nan 8.150 nan 0.000 0.452 21 L N -0.566 120.626 121.223 -0.051 0.000 2.628 21 L HA 0.179 4.519 4.340 -0.001 0.000 0.229 21 L C 0.517 177.486 176.870 0.165 0.000 1.137 21 L CA -0.255 54.603 54.840 0.031 0.000 0.909 21 L CB -0.182 41.905 42.059 0.048 0.000 1.137 21 L HN 0.321 nan 8.230 nan 0.000 0.470 22 E N 1.766 122.022 120.200 0.093 0.000 2.390 22 E HA 0.039 4.388 4.350 -0.001 0.000 0.261 22 E C -1.391 175.183 176.600 -0.045 0.000 1.076 22 E CA -1.207 55.219 56.400 0.042 0.000 0.905 22 E CB 0.906 30.617 29.700 0.017 0.000 0.984 22 E HN -0.052 nan 8.360 nan 0.000 0.427 23 P HA -0.018 nan 4.420 nan 0.000 0.255 23 P C 0.012 177.188 177.300 -0.207 0.000 1.248 23 P CA 0.573 63.527 63.100 -0.244 0.000 0.807 23 P CB 0.194 31.723 31.700 -0.286 0.000 1.150 24 Y N 0.844 121.235 120.300 0.152 0.000 2.242 24 Y HA 0.062 4.612 4.550 -0.001 0.000 0.291 24 Y C 1.592 177.714 175.900 0.370 0.000 1.137 24 Y CA 0.802 59.052 58.100 0.249 0.000 1.181 24 Y CB -0.309 38.261 38.460 0.182 0.000 0.989 24 Y HN -0.132 nan 8.280 nan 0.000 0.527 25 I N 0.323 121.146 120.570 0.421 0.000 2.497 25 I HA 0.165 4.335 4.170 -0.001 0.000 0.284 25 I C -0.260 176.021 176.117 0.274 0.000 1.060 25 I CA -0.960 60.597 61.300 0.428 0.000 1.071 25 I CB 1.500 39.798 38.000 0.497 0.000 1.216 25 I HN -0.087 nan 8.210 nan 0.000 0.442 26 S N 5.580 121.406 115.700 0.210 0.000 2.566 26 S HA 0.051 4.521 4.470 -0.001 0.000 0.280 26 S C 1.308 176.007 174.600 0.164 0.000 1.343 26 S CA -0.230 58.053 58.200 0.139 0.000 1.036 26 S CB 0.941 64.194 63.200 0.089 0.000 0.866 26 S HN 0.847 nan 8.310 nan 0.000 0.526 27 K N 1.201 121.674 120.400 0.121 0.000 2.283 27 K HA -0.146 4.174 4.320 -0.001 0.000 0.202 27 K C 0.553 177.234 176.600 0.134 0.000 1.048 27 K CA 1.454 57.814 56.287 0.121 0.000 0.948 27 K CB -0.400 32.149 32.500 0.082 0.000 0.742 27 K HN 0.577 nan 8.250 nan 0.000 0.458 28 D N 1.496 121.970 120.400 0.124 0.000 2.144 28 D HA -0.058 4.582 4.640 -0.001 0.000 0.200 28 D C 2.019 178.422 176.300 0.173 0.000 0.978 28 D CA 0.956 55.029 54.000 0.123 0.000 0.833 28 D CB -0.037 40.820 40.800 0.096 0.000 0.961 28 D HN 0.307 nan 8.370 nan 0.000 0.470 29 I N 0.661 121.362 120.570 0.218 0.000 2.235 29 I HA -0.188 3.982 4.170 -0.001 0.000 0.241 29 I C 2.202 178.563 176.117 0.408 0.000 1.085 29 I CA 0.369 61.849 61.300 0.300 0.000 1.378 29 I CB 0.034 38.234 38.000 0.333 0.000 1.076 29 I HN -0.063 nan 8.210 nan 0.000 0.415 30 I N 0.822 121.620 120.570 0.380 0.000 2.208 30 I HA -0.332 3.838 4.170 -0.001 0.000 0.245 30 I C 2.288 178.584 176.117 0.298 0.000 1.097 30 I CA 1.744 63.266 61.300 0.369 0.000 1.363 30 I CB -1.417 36.722 38.000 0.232 0.000 1.051 30 I HN 0.318 nan 8.210 nan 0.000 0.413 31 D N 0.827 121.364 120.400 0.228 0.000 2.103 31 D HA -0.180 4.460 4.640 -0.001 0.000 0.190 31 D C 2.273 178.715 176.300 0.237 0.000 0.997 31 D CA 1.543 55.662 54.000 0.198 0.000 0.833 31 D CB -0.107 40.776 40.800 0.138 0.000 0.961 31 D HN 0.087 nan 8.370 nan 0.000 0.447 32 V N -0.380 119.670 119.914 0.226 0.000 2.667 32 V HA -0.145 3.974 4.120 -0.001 0.000 0.252 32 V C 2.183 178.462 176.094 0.310 0.000 1.065 32 V CA 2.198 64.603 62.300 0.175 0.000 1.083 32 V CB -0.550 31.347 31.823 0.124 0.000 0.692 32 V HN 0.379 nan 8.190 nan 0.000 0.468 33 H N -2.124 117.184 119.070 0.397 0.000 2.389 33 H HA -0.200 4.356 4.556 -0.001 0.000 0.299 33 H C 2.098 177.806 175.328 0.634 0.000 1.081 33 H CA 2.135 58.538 56.048 0.591 0.000 1.345 33 H CB 0.063 30.276 29.762 0.752 0.000 1.393 33 H HN 0.639 nan 8.280 nan 0.000 0.520 34 Y N 0.830 121.413 120.300 0.471 0.000 2.205 34 Y HA -0.036 4.513 4.550 -0.001 0.000 0.292 34 Y C 2.107 178.213 175.900 0.343 0.000 1.119 34 Y CA 1.079 59.380 58.100 0.336 0.000 1.117 34 Y CB -0.271 38.091 38.460 -0.164 0.000 1.037 34 Y HN 0.137 nan 8.280 nan 0.000 0.510 35 N N 0.221 118.989 118.700 0.113 0.000 2.396 35 N HA -0.041 4.699 4.740 -0.001 0.000 0.180 35 N C 1.577 176.973 175.510 -0.191 0.000 1.028 35 N CA 1.125 54.119 53.050 -0.093 0.000 0.893 35 N CB -0.133 38.389 38.487 0.057 0.000 0.967 35 N HN 0.579 nan 8.380 nan 0.000 0.440 36 G N 0.454 109.177 108.800 -0.129 0.000 2.724 36 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.217 36 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.217 36 G C 1.227 175.888 174.900 -0.399 0.000 1.251 36 G CA 0.025 44.946 45.100 -0.297 0.000 0.867 36 G HN 0.246 nan 8.290 nan 0.000 0.590 37 H N -0.112 118.839 119.070 -0.198 0.000 2.270 37 H HA -0.087 4.469 4.556 -0.001 0.000 0.299 37 H C 2.197 177.209 175.328 -0.526 0.000 1.077 37 H CA 1.703 57.490 56.048 -0.435 0.000 1.294 37 H CB -0.753 28.751 29.762 -0.430 0.000 1.371 37 H HN 0.517 nan 8.280 nan 0.000 0.491 38 H N 0.945 119.951 119.070 -0.106 0.000 2.319 38 H HA -0.151 4.405 4.556 -0.001 0.000 0.299 38 H C 2.526 177.811 175.328 -0.073 0.000 1.092 38 H CA 1.610 57.696 56.048 0.064 0.000 1.302 38 H CB 0.252 30.321 29.762 0.512 0.000 1.373 38 H HN 0.134 nan 8.280 nan 0.000 0.497 39 K N 0.081 120.267 120.400 -0.356 0.000 2.103 39 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 39 K C 2.340 178.655 176.600 -0.476 0.000 1.048 39 K CA 1.420 57.146 56.287 -0.935 0.000 0.930 39 K CB -0.423 31.364 32.500 -1.189 0.000 0.716 39 K HN 0.382 nan 8.250 nan 0.000 0.444 40 G N -0.693 107.868 108.800 -0.399 0.000 2.432 40 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.219 40 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.219 40 G C 0.977 175.757 174.900 -0.201 0.000 1.135 40 G CA 0.791 45.696 45.100 -0.325 0.000 0.767 40 G HN 0.297 nan 8.290 nan 0.000 0.550 41 Y N 0.488 120.759 120.300 -0.048 0.000 2.314 41 Y HA 0.015 4.564 4.550 -0.001 0.000 0.293 41 Y C 2.925 178.798 175.900 -0.045 0.000 1.129 41 Y CA 0.072 58.143 58.100 -0.048 0.000 1.201 41 Y CB -0.697 37.714 38.460 -0.082 0.000 0.999 41 Y HN 0.047 nan 8.280 nan 0.000 0.541 42 V N 0.316 120.276 119.914 0.077 0.000 2.358 42 V HA -0.292 3.827 4.120 -0.001 0.000 0.246 42 V C 1.752 177.830 176.094 -0.027 0.000 1.047 42 V CA 2.136 64.411 62.300 -0.042 0.000 1.035 42 V CB -0.734 31.030 31.823 -0.098 0.000 0.658 42 V HN 0.461 nan 8.190 nan 0.000 0.452 43 N N 0.325 118.983 118.700 -0.070 0.000 2.142 43 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 43 N C 1.944 177.457 175.510 0.006 0.000 1.023 43 N CA 1.133 54.151 53.050 -0.053 0.000 0.852 43 N CB -0.369 38.055 38.487 -0.104 0.000 0.998 43 N HN 0.524 nan 8.380 nan 0.000 0.424 44 G N 0.721 109.544 108.800 0.038 0.000 2.418 44 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 44 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 44 G C 1.570 176.532 174.900 0.103 0.000 1.158 44 G CA 0.846 46.002 45.100 0.093 0.000 0.771 44 G HN 0.366 nan 8.290 nan 0.000 0.545 45 A N 1.244 124.122 122.820 0.098 0.000 1.898 45 A HA -0.068 4.252 4.320 -0.001 0.000 0.216 45 A C 2.284 179.949 177.584 0.135 0.000 1.181 45 A CA 1.856 53.959 52.037 0.110 0.000 0.620 45 A CB -0.421 18.618 19.000 0.065 0.000 0.819 45 A HN 0.332 nan 8.150 nan 0.000 0.442 46 N N 0.349 119.119 118.700 0.117 0.000 2.188 46 N HA -0.128 4.612 4.740 -0.001 0.000 0.184 46 N C 2.063 177.603 175.510 0.050 0.000 1.018 46 N CA 1.750 54.851 53.050 0.086 0.000 0.858 46 N CB -0.442 38.077 38.487 0.054 0.000 0.989 46 N HN 0.620 nan 8.380 nan 0.000 0.426 47 S N 0.217 115.942 115.700 0.043 0.000 2.423 47 S HA 0.035 4.504 4.470 -0.001 0.000 0.231 47 S C 1.946 176.567 174.600 0.036 0.000 1.014 47 S CA 0.434 58.652 58.200 0.030 0.000 0.965 47 S CB -0.309 62.907 63.200 0.027 0.000 0.785 47 S HN 0.230 nan 8.310 nan 0.000 0.495 48 L N 0.277 121.532 121.223 0.053 0.000 2.270 48 L HA 0.218 4.557 4.340 -0.001 0.000 0.210 48 L C 2.436 179.327 176.870 0.034 0.000 1.104 48 L CA 0.536 55.405 54.840 0.048 0.000 0.804 48 L CB -0.297 41.803 42.059 0.068 0.000 0.937 48 L HN 0.319 nan 8.230 nan 0.000 0.450 49 L N -0.589 120.661 121.223 0.046 0.000 2.156 49 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 49 L C 2.061 178.932 176.870 0.002 0.000 1.095 49 L CA 0.786 55.644 54.840 0.029 0.000 0.770 49 L CB -0.424 41.661 42.059 0.042 0.000 0.914 49 L HN 0.280 nan 8.230 nan 0.000 0.439 50 D N 0.048 120.450 120.400 0.004 0.000 2.097 50 D HA -0.165 4.474 4.640 -0.001 0.000 0.195 50 D C 2.307 178.597 176.300 -0.017 0.000 0.989 50 D CA 1.123 55.119 54.000 -0.007 0.000 0.827 50 D CB -0.029 40.770 40.800 -0.001 0.000 0.966 50 D HN 0.201 nan 8.370 nan 0.000 0.456 51 R N -0.118 120.373 120.500 -0.015 0.000 2.081 51 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 51 R C 2.265 178.518 176.300 -0.078 0.000 1.131 51 R CA 0.523 56.604 56.100 -0.033 0.000 0.960 51 R CB -0.366 29.925 30.300 -0.014 0.000 0.856 51 R HN 0.113 nan 8.270 nan 0.000 0.436 52 L N 1.412 122.593 121.223 -0.068 0.000 2.046 52 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 52 L C 2.074 178.891 176.870 -0.089 0.000 1.077 52 L CA 1.836 56.618 54.840 -0.096 0.000 0.747 52 L CB -0.475 41.552 42.059 -0.053 0.000 0.896 52 L HN 0.160 nan 8.230 nan 0.000 0.432 53 E N -0.617 119.549 120.200 -0.057 0.000 2.077 53 E HA -0.263 4.086 4.350 -0.001 0.000 0.193 53 E C 2.168 178.736 176.600 -0.053 0.000 0.989 53 E CA 1.307 57.678 56.400 -0.048 0.000 0.800 53 E CB -0.011 29.669 29.700 -0.034 0.000 0.746 53 E HN 0.484 nan 8.360 nan 0.000 0.452 54 K N 0.430 120.797 120.400 -0.054 0.000 2.057 54 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 54 K C 2.351 178.909 176.600 -0.070 0.000 1.049 54 K CA 1.072 57.331 56.287 -0.047 0.000 0.931 54 K CB -0.209 32.271 32.500 -0.034 0.000 0.714 54 K HN 0.216 nan 8.250 nan 0.000 0.440 55 L N 1.208 122.349 121.223 -0.136 0.000 2.012 55 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 55 L C 2.115 178.907 176.870 -0.131 0.000 1.073 55 L CA 1.407 56.113 54.840 -0.224 0.000 0.748 55 L CB -0.154 41.638 42.059 -0.445 0.000 0.891 55 L HN 0.164 nan 8.230 nan 0.000 0.431 56 I N -0.253 120.255 120.570 -0.102 0.000 2.286 56 I HA -0.297 3.872 4.170 -0.001 0.000 0.248 56 I C 2.480 178.576 176.117 -0.035 0.000 1.115 56 I CA 1.278 62.542 61.300 -0.060 0.000 1.392 56 I CB -0.340 37.630 38.000 -0.049 0.000 1.065 56 I HN 0.240 nan 8.210 nan 0.000 0.418 57 K N 0.386 120.767 120.400 -0.033 0.000 2.155 57 K HA -0.006 4.314 4.320 -0.001 0.000 0.203 57 K C 1.494 178.089 176.600 -0.008 0.000 1.052 57 K CA 1.174 57.451 56.287 -0.018 0.000 0.948 57 K CB -0.018 32.471 32.500 -0.017 0.000 0.728 57 K HN 0.530 nan 8.250 nan 0.000 0.448 58 G N 1.450 110.245 108.800 -0.008 0.000 2.184 58 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.206 58 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.206 58 G C 0.356 175.268 174.900 0.019 0.000 0.995 58 G CA 0.261 45.368 45.100 0.012 0.000 0.651 58 G HN 0.186 nan 8.290 nan 0.000 0.511 59 D N -0.385 120.020 120.400 0.008 0.000 2.269 59 D HA 0.082 4.721 4.640 -0.001 0.000 0.208 59 D C 1.033 177.350 176.300 0.029 0.000 0.963 59 D CA 0.661 54.669 54.000 0.014 0.000 0.864 59 D CB 0.281 41.084 40.800 0.004 0.000 0.936 59 D HN 0.401 nan 8.370 nan 0.000 0.505 60 L N 2.595 123.838 121.223 0.033 0.000 2.313 60 L HA 0.334 4.673 4.340 -0.001 0.000 0.273 60 L C -2.432 174.537 176.870 0.166 0.000 1.028 60 L CA -2.135 52.755 54.840 0.082 0.000 0.871 60 L CB 1.161 43.242 42.059 0.037 0.000 1.242 60 L HN -0.243 nan 8.230 nan 0.000 0.434 61 P HA 0.106 nan 4.420 nan 0.000 0.274 61 P C -0.890 176.528 177.300 0.197 0.000 1.237 61 P CA -0.471 62.726 63.100 0.161 0.000 0.793 61 P CB 0.649 32.395 31.700 0.078 0.000 0.977 62 Q N 0.265 120.145 119.800 0.133 0.000 2.304 62 Q HA 0.200 4.540 4.340 -0.001 0.000 0.301 62 Q C 1.216 177.109 176.000 -0.179 0.000 1.063 62 Q CA 1.638 57.379 55.803 -0.102 0.000 0.947 62 Q CB -0.163 28.548 28.738 -0.046 0.000 1.201 62 Q HN 0.948 nan 8.270 nan 0.000 0.389 63 G N 2.357 110.942 108.800 -0.359 0.000 2.195 63 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.224 63 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.224 63 G C 0.489 175.294 174.900 -0.159 0.000 0.990 63 G CA 0.058 45.030 45.100 -0.213 0.000 0.639 63 G HN 0.607 nan 8.290 nan 0.000 0.514 64 Q N -0.698 119.019 119.800 -0.139 0.000 2.172 64 Q HA 0.458 4.798 4.340 -0.001 0.000 0.217 64 Q C -0.108 175.962 176.000 0.118 0.000 0.832 64 Q CA -0.024 55.787 55.803 0.013 0.000 1.010 64 Q CB 0.692 29.481 28.738 0.085 0.000 1.133 64 Q HN 0.885 nan 8.270 nan 0.000 0.489 65 Y N -3.708 116.595 120.300 0.005 0.000 2.677 65 Y HA 0.446 4.996 4.550 -0.001 0.000 0.334 65 Y C -1.766 174.137 175.900 0.005 0.000 1.196 65 Y CA -1.525 56.578 58.100 0.006 0.000 1.059 65 Y CB 1.006 39.471 38.460 0.007 0.000 1.315 65 Y HN -0.219 nan 8.280 nan 0.000 0.455 66 D N 2.941 123.458 120.400 0.196 0.000 2.375 66 D HA 0.144 4.784 4.640 -0.001 0.000 0.259 66 D C 0.580 177.001 176.300 0.200 0.000 1.235 66 D CA -0.310 53.754 54.000 0.107 0.000 0.924 66 D CB 2.350 43.177 40.800 0.044 0.000 1.143 66 D HN 0.617 nan 8.370 nan 0.000 0.529 67 L N 2.113 123.518 121.223 0.304 0.000 2.054 67 L HA -0.294 4.046 4.340 -0.001 0.000 0.220 67 L C 2.226 179.157 176.870 0.102 0.000 1.081 67 L CA 2.099 57.069 54.840 0.216 0.000 0.780 67 L CB -0.258 41.931 42.059 0.215 0.000 0.893 67 L HN 0.361 nan 8.230 nan 0.000 0.438 68 Q N -0.750 119.097 119.800 0.077 0.000 2.181 68 Q HA -0.129 4.210 4.340 -0.001 0.000 0.205 68 Q C 2.114 178.133 176.000 0.031 0.000 0.980 68 Q CA 1.501 57.330 55.803 0.043 0.000 0.862 68 Q CB -0.662 28.096 28.738 0.034 0.000 0.905 68 Q HN 0.699 nan 8.270 nan 0.000 0.429 69 G N 0.290 109.117 108.800 0.045 0.000 2.422 69 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.218 69 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.218 69 G C 1.548 176.469 174.900 0.034 0.000 1.140 69 G CA 0.346 45.466 45.100 0.034 0.000 0.775 69 G HN 0.295 nan 8.290 nan 0.000 0.545 70 I N 0.130 120.728 120.570 0.047 0.000 2.277 70 I HA -0.025 4.145 4.170 -0.001 0.000 0.243 70 I C 2.673 178.803 176.117 0.021 0.000 1.094 70 I CA 0.459 61.780 61.300 0.034 0.000 1.393 70 I CB -0.234 37.778 38.000 0.020 0.000 1.078 70 I HN 0.094 nan 8.210 nan 0.000 0.417 71 L N 0.340 121.572 121.223 0.015 0.000 1.994 71 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 71 L C 2.778 179.632 176.870 -0.027 0.000 1.071 71 L CA 1.540 56.381 54.840 0.002 0.000 0.745 71 L CB -0.588 41.476 42.059 0.008 0.000 0.892 71 L HN 0.191 nan 8.230 nan 0.000 0.431 72 R N 0.039 120.512 120.500 -0.045 0.000 2.148 72 R HA -0.102 4.238 4.340 -0.001 0.000 0.227 72 R C 2.220 178.448 176.300 -0.120 0.000 1.103 72 R CA 1.110 57.133 56.100 -0.127 0.000 0.983 72 R CB -0.317 29.918 30.300 -0.110 0.000 0.874 72 R HN 0.403 nan 8.270 nan 0.000 0.451 73 G N 0.162 108.950 108.800 -0.020 0.000 2.443 73 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.219 73 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.219 73 G C 1.301 176.270 174.900 0.114 0.000 1.131 73 G CA 0.275 45.416 45.100 0.069 0.000 0.775 73 G HN 0.212 nan 8.290 nan 0.000 0.547 74 L N 0.846 122.097 121.223 0.046 0.000 2.072 74 L HA -0.036 4.303 4.340 -0.001 0.000 0.205 74 L C 3.223 180.099 176.870 0.011 0.000 1.079 74 L CA 1.548 56.416 54.840 0.046 0.000 0.752 74 L CB -0.638 41.445 42.059 0.041 0.000 0.906 74 L HN 0.232 nan 8.230 nan 0.000 0.436 75 T N -0.902 113.621 114.554 -0.052 0.000 2.746 75 T HA -0.231 4.119 4.350 -0.001 0.000 0.267 75 T C 1.621 176.312 174.700 -0.014 0.000 1.039 75 T CA 1.198 63.255 62.100 -0.071 0.000 1.142 75 T CB -0.596 68.156 68.868 -0.192 0.000 0.866 75 T HN 0.184 nan 8.240 nan 0.000 0.444 76 F N 3.178 122.994 119.950 -0.223 0.000 2.046 76 F HA -0.116 4.411 4.527 -0.001 0.000 0.297 76 F C 2.109 177.959 175.800 0.084 0.000 1.123 76 F CA 1.334 59.371 58.000 0.063 0.000 1.199 76 F CB -0.574 38.461 39.000 0.059 0.000 0.972 76 F HN 0.013 nan 8.300 nan 0.000 0.474 77 N N 0.737 119.399 118.700 -0.063 0.000 2.171 77 N HA -0.111 4.628 4.740 -0.001 0.000 0.184 77 N C 2.133 177.522 175.510 -0.201 0.000 1.021 77 N CA 1.758 54.715 53.050 -0.155 0.000 0.854 77 N CB -0.310 38.238 38.487 0.102 0.000 0.994 77 N HN 0.374 nan 8.380 nan 0.000 0.426 78 I N 1.389 121.869 120.570 -0.149 0.000 2.252 78 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 78 I C 1.917 177.890 176.117 -0.239 0.000 1.102 78 I CA 0.799 61.967 61.300 -0.221 0.000 1.385 78 I CB -0.215 37.690 38.000 -0.158 0.000 1.064 78 I HN 0.086 nan 8.210 nan 0.000 0.414 79 N N 1.089 119.660 118.700 -0.214 0.000 2.188 79 N HA -0.102 4.638 4.740 -0.001 0.000 0.184 79 N C 1.918 177.143 175.510 -0.475 0.000 1.018 79 N CA 1.506 54.411 53.050 -0.242 0.000 0.858 79 N CB -0.386 38.101 38.487 -0.001 0.000 0.989 79 N HN 0.408 nan 8.380 nan 0.000 0.426 80 G N 0.064 108.398 108.800 -0.776 0.000 2.440 80 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.218 80 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.218 80 G C 1.465 176.018 174.900 -0.578 0.000 1.154 80 G CA 1.453 45.690 45.100 -1.439 0.000 0.767 80 G HN 0.469 nan 8.290 nan 0.000 0.552 81 H N 0.730 119.580 119.070 -0.368 0.000 2.276 81 H HA 0.102 4.658 4.556 -0.001 0.000 0.301 81 H C 2.499 177.763 175.328 -0.107 0.000 1.073 81 H CA 1.919 57.934 56.048 -0.055 0.000 1.311 81 H CB -0.276 29.483 29.762 -0.005 0.000 1.379 81 H HN 0.274 nan 8.280 nan 0.000 0.494 82 K N 0.040 120.091 120.400 -0.583 0.000 2.063 82 K HA -0.110 4.210 4.320 -0.001 0.000 0.208 82 K C 2.393 178.708 176.600 -0.474 0.000 1.048 82 K CA 1.631 57.578 56.287 -0.567 0.000 0.928 82 K CB -0.121 32.155 32.500 -0.372 0.000 0.713 82 K HN 0.314 nan 8.250 nan 0.000 0.442 83 L N -0.346 120.534 121.223 -0.572 0.000 2.093 83 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 83 L C 2.127 178.556 176.870 -0.735 0.000 1.085 83 L CA 1.259 55.599 54.840 -0.833 0.000 0.755 83 L CB -0.480 40.702 42.059 -1.462 0.000 0.904 83 L HN 0.261 nan 8.230 nan 0.000 0.435 84 H N -0.483 118.256 119.070 -0.551 0.000 2.428 84 H HA -0.024 4.532 4.556 -0.001 0.000 0.296 84 H C 2.281 177.247 175.328 -0.604 0.000 1.062 84 H CA 1.173 56.885 56.048 -0.561 0.000 1.350 84 H CB 0.046 29.369 29.762 -0.731 0.000 1.403 84 H HN 0.309 nan 8.280 nan 0.000 0.533 85 A N 0.492 123.192 122.820 -0.200 0.000 1.933 85 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 85 A C 2.239 179.841 177.584 0.029 0.000 1.175 85 A CA 1.367 53.469 52.037 0.107 0.000 0.628 85 A CB -0.547 18.467 19.000 0.024 0.000 0.814 85 A HN 0.364 nan 8.150 nan 0.000 0.444 86 I N -2.234 118.279 120.570 -0.096 0.000 2.286 86 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 86 I C 2.412 178.543 176.117 0.023 0.000 1.104 86 I CA 1.193 62.469 61.300 -0.039 0.000 1.397 86 I CB -0.412 37.529 38.000 -0.099 0.000 1.072 86 I HN 0.475 nan 8.210 nan 0.000 0.417 87 Y N 1.156 121.323 120.300 -0.223 0.000 2.081 87 Y HA -0.300 4.250 4.550 -0.001 0.000 0.280 87 Y C 2.169 178.063 175.900 -0.010 0.000 1.163 87 Y CA 1.353 59.348 58.100 -0.175 0.000 1.135 87 Y CB -0.851 37.388 38.460 -0.368 0.000 0.970 87 Y HN 0.130 nan 8.280 nan 0.000 0.498 88 W N 0.488 121.838 121.300 0.084 0.000 2.338 88 W HA -0.244 4.415 4.660 -0.001 0.000 0.304 88 W C 2.217 178.755 176.519 0.031 0.000 1.212 88 W CA 0.774 58.112 57.345 -0.011 0.000 1.264 88 W CB -0.495 28.957 29.460 -0.012 0.000 1.142 88 W HN 0.035 nan 8.180 nan 0.000 0.512 89 N N 0.105 118.949 118.700 0.241 0.000 2.409 89 N HA -0.110 4.630 4.740 -0.001 0.000 0.179 89 N C 0.989 176.566 175.510 0.111 0.000 1.032 89 N CA 0.909 54.053 53.050 0.157 0.000 0.898 89 N CB -0.565 37.988 38.487 0.109 0.000 0.971 89 N HN 0.164 nan 8.380 nan 0.000 0.441 90 N N -0.005 118.747 118.700 0.087 0.000 2.461 90 N HA 0.145 4.885 4.740 -0.001 0.000 0.188 90 N C -0.320 175.168 175.510 -0.036 0.000 1.134 90 N CA 0.250 53.319 53.050 0.030 0.000 0.878 90 N CB 0.277 38.814 38.487 0.084 0.000 0.972 90 N HN 0.168 nan 8.380 nan 0.000 0.456 91 M N -0.624 118.986 119.600 0.016 0.000 2.644 91 M HA 0.656 5.136 4.480 -0.001 0.000 0.304 91 M C -1.153 175.126 176.300 -0.035 0.000 1.215 91 M CA -1.010 54.250 55.300 -0.066 0.000 0.871 91 M CB 2.467 35.040 32.600 -0.044 0.000 1.740 91 M HN -0.113 nan 8.290 nan 0.000 0.464 92 A N 1.435 124.149 122.820 -0.177 0.000 2.572 92 A HA 0.869 5.189 4.320 -0.001 0.000 0.295 92 A C -2.941 174.486 177.584 -0.261 0.000 1.072 92 A CA -1.541 50.386 52.037 -0.183 0.000 0.691 92 A CB 1.240 20.188 19.000 -0.088 0.000 1.291 92 A HN 0.421 nan 8.150 nan 0.000 0.404 93 P HA 0.165 nan 4.420 nan 0.000 0.266 93 P C 1.260 178.508 177.300 -0.087 0.000 1.186 93 P CA 1.046 64.034 63.100 -0.186 0.000 0.767 93 P CB 0.602 32.229 31.700 -0.121 0.000 0.820 94 A N 4.167 126.981 122.820 -0.009 0.000 1.899 94 A HA -0.318 4.001 4.320 -0.001 0.000 0.230 94 A C 2.363 179.953 177.584 0.010 0.000 1.593 94 A CA 3.013 55.085 52.037 0.059 0.000 0.728 94 A CB -2.131 16.980 19.000 0.186 0.000 0.848 94 A HN 0.646 nan 8.150 nan 0.000 0.490 95 G N -1.527 107.281 108.800 0.014 0.000 2.414 95 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.215 95 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.215 95 G C 1.653 176.548 174.900 -0.009 0.000 1.188 95 G CA 1.211 46.316 45.100 0.007 0.000 0.783 95 G HN 0.528 nan 8.290 nan 0.000 0.537 96 K N 1.171 121.560 120.400 -0.019 0.000 2.097 96 K HA 0.001 4.320 4.320 -0.001 0.000 0.205 96 K C 1.506 178.086 176.600 -0.033 0.000 1.050 96 K CA 0.844 57.119 56.287 -0.019 0.000 0.938 96 K CB -0.563 31.927 32.500 -0.016 0.000 0.718 96 K HN 0.276 nan 8.250 nan 0.000 0.442 97 G N -0.735 108.022 108.800 -0.072 0.000 2.522 97 G HA2 0.476 4.436 3.960 -0.001 0.000 0.304 97 G HA3 0.476 4.436 3.960 -0.001 0.000 0.304 97 G C -0.152 174.686 174.900 -0.104 0.000 1.210 97 G CA 0.066 45.094 45.100 -0.119 0.000 0.960 97 G HN 0.491 nan 8.290 nan 0.000 0.497 98 G N -1.655 107.066 108.800 -0.132 0.000 2.698 98 G HA2 0.512 4.472 3.960 -0.001 0.000 0.225 98 G HA3 0.512 4.472 3.960 -0.001 0.000 0.225 98 G C 0.793 175.789 174.900 0.160 0.000 1.345 98 G CA 0.511 45.590 45.100 -0.035 0.000 0.871 98 G HN 2.877 nan 8.290 nan 0.000 0.540 99 G N -0.702 108.182 108.800 0.140 0.000 2.527 99 G HA2 0.283 4.243 3.960 -0.001 0.000 0.227 99 G HA3 0.283 4.243 3.960 -0.001 0.000 0.227 99 G C -0.039 174.824 174.900 -0.061 0.000 1.291 99 G CA 1.050 46.187 45.100 0.061 0.000 0.904 99 G HN 1.661 nan 8.290 nan 0.000 0.577 100 K N 1.194 121.346 120.400 -0.413 0.000 2.328 100 K HA 0.620 4.939 4.320 -0.001 0.000 0.246 100 K C -2.164 173.663 176.600 -1.288 0.000 0.955 100 K CA -1.711 53.920 56.287 -1.093 0.000 0.817 100 K CB 2.322 34.352 32.500 -0.783 0.000 1.208 100 K HN 0.428 nan 8.250 nan 0.000 0.432 101 P HA 0.256 nan 4.420 nan 0.000 0.273 101 P C -0.332 176.574 177.300 -0.658 0.000 1.250 101 P CA -0.249 62.067 63.100 -1.307 0.000 0.793 101 P CB 0.795 31.603 31.700 -1.486 0.000 1.011 102 G N -2.493 106.081 108.800 -0.377 0.000 2.975 102 G HA2 0.598 4.558 3.960 -0.001 0.000 0.291 102 G HA3 0.598 4.558 3.960 -0.001 0.000 0.291 102 G C -0.076 174.724 174.900 -0.167 0.000 1.334 102 G CA -0.130 44.824 45.100 -0.244 0.000 0.843 102 G HN 0.769 nan 8.290 nan 0.000 0.548 103 G N -0.614 108.115 108.800 -0.120 0.000 2.574 103 G HA2 0.164 4.124 3.960 -0.001 0.000 0.282 103 G HA3 0.164 4.124 3.960 -0.001 0.000 0.282 103 G C 1.529 176.375 174.900 -0.090 0.000 1.257 103 G CA 1.683 46.731 45.100 -0.087 0.000 0.956 103 G HN 1.981 nan 8.290 nan 0.000 0.560 104 A N -1.513 121.262 122.820 -0.074 0.000 1.972 104 A HA 0.180 4.499 4.320 -0.001 0.000 0.219 104 A C 2.575 180.108 177.584 -0.085 0.000 1.169 104 A CA 2.678 54.672 52.037 -0.072 0.000 0.635 104 A CB -0.335 18.622 19.000 -0.071 0.000 0.810 104 A HN 1.662 nan 8.150 nan 0.000 0.446 105 L N -0.086 121.080 121.223 -0.096 0.000 1.994 105 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 105 L C 2.674 179.444 176.870 -0.167 0.000 1.071 105 L CA 2.337 57.111 54.840 -0.109 0.000 0.745 105 L CB -0.938 41.072 42.059 -0.082 0.000 0.892 105 L HN 0.331 nan 8.230 nan 0.000 0.431 106 A N -0.996 121.693 122.820 -0.218 0.000 1.972 106 A HA -0.283 4.036 4.320 -0.001 0.000 0.219 106 A C 2.052 179.548 177.584 -0.146 0.000 1.169 106 A CA 1.904 53.787 52.037 -0.257 0.000 0.635 106 A CB -0.970 17.857 19.000 -0.289 0.000 0.810 106 A HN 0.641 nan 8.150 nan 0.000 0.446 107 D N -0.453 119.887 120.400 -0.101 0.000 2.123 107 D HA -0.078 4.561 4.640 -0.001 0.000 0.200 107 D C 1.829 178.119 176.300 -0.018 0.000 0.976 107 D CA 0.991 54.959 54.000 -0.054 0.000 0.831 107 D CB -0.159 40.614 40.800 -0.045 0.000 0.974 107 D HN 0.394 nan 8.370 nan 0.000 0.469 108 L N 0.116 121.331 121.223 -0.014 0.000 2.056 108 L HA -0.074 4.265 4.340 -0.001 0.000 0.207 108 L C 2.503 179.427 176.870 0.089 0.000 1.078 108 L CA 0.663 55.529 54.840 0.042 0.000 0.749 108 L CB -0.316 41.773 42.059 0.051 0.000 0.901 108 L HN 0.190 nan 8.230 nan 0.000 0.433 109 I N -0.185 120.405 120.570 0.033 0.000 2.286 109 I HA -0.304 3.866 4.170 -0.001 0.000 0.248 109 I C 2.030 178.256 176.117 0.183 0.000 1.115 109 I CA 1.160 62.515 61.300 0.092 0.000 1.392 109 I CB -0.241 37.643 38.000 -0.193 0.000 1.065 109 I HN 0.259 nan 8.210 nan 0.000 0.418 110 D N 0.871 121.317 120.400 0.077 0.000 2.117 110 D HA -0.136 4.504 4.640 -0.001 0.000 0.198 110 D C 2.185 178.531 176.300 0.078 0.000 0.982 110 D CA 1.151 55.197 54.000 0.075 0.000 0.828 110 D CB -0.074 40.739 40.800 0.021 0.000 0.967 110 D HN 0.285 nan 8.370 nan 0.000 0.464 111 K N 0.143 120.580 120.400 0.062 0.000 2.148 111 K HA -0.060 4.259 4.320 -0.001 0.000 0.204 111 K C 2.020 178.637 176.600 0.028 0.000 1.050 111 K CA 0.839 57.151 56.287 0.042 0.000 0.942 111 K CB 0.034 32.556 32.500 0.036 0.000 0.724 111 K HN 0.218 nan 8.250 nan 0.000 0.446 112 Q N -1.234 118.592 119.800 0.044 0.000 2.391 112 Q HA 0.037 4.376 4.340 -0.001 0.000 0.211 112 Q C 0.636 176.451 176.000 -0.309 0.000 0.908 112 Q CA 0.629 56.363 55.803 -0.114 0.000 0.920 112 Q CB 0.496 29.164 28.738 -0.118 0.000 1.056 112 Q HN 0.344 nan 8.270 nan 0.000 0.523 113 Y N -1.681 118.688 120.300 0.116 0.000 2.500 113 Y HA 0.314 4.864 4.550 -0.001 0.000 0.246 113 Y C 1.456 177.412 175.900 0.092 0.000 1.146 113 Y CA 0.260 58.444 58.100 0.139 0.000 1.230 113 Y CB 1.469 40.080 38.460 0.252 0.000 1.214 113 Y HN 0.155 nan 8.280 nan 0.000 0.526 114 G N 0.655 109.556 108.800 0.168 0.000 2.417 114 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.233 114 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.233 114 G C 0.342 175.304 174.900 0.104 0.000 1.103 114 G CA 0.391 45.554 45.100 0.106 0.000 0.647 114 G HN 0.788 nan 8.290 nan 0.000 0.512 115 S N -1.802 113.986 115.700 0.147 0.000 2.627 115 S HA 0.571 5.041 4.470 -0.001 0.000 0.268 115 S C 0.179 174.876 174.600 0.161 0.000 1.130 115 S CA 0.400 58.670 58.200 0.117 0.000 0.819 115 S CB 0.650 63.892 63.200 0.070 0.000 1.100 115 S HN 1.337 nan 8.310 nan 0.000 0.465 116 F N 1.564 121.490 119.950 -0.039 0.000 2.234 116 F HA 0.089 4.616 4.527 -0.001 0.000 0.299 116 F C 1.655 177.437 175.800 -0.030 0.000 1.087 116 F CA 1.722 59.679 58.000 -0.072 0.000 1.340 116 F CB -0.402 38.476 39.000 -0.203 0.000 1.031 116 F HN 0.690 nan 8.300 nan 0.000 0.500 117 D N -0.058 120.237 120.400 -0.174 0.000 2.117 117 D HA -0.136 4.503 4.640 -0.001 0.000 0.198 117 D C 2.432 178.600 176.300 -0.219 0.000 0.982 117 D CA 0.704 54.536 54.000 -0.280 0.000 0.828 117 D CB -0.191 40.533 40.800 -0.127 0.000 0.967 117 D HN 0.186 nan 8.370 nan 0.000 0.464 118 R N 0.125 120.587 120.500 -0.063 0.000 2.066 118 R HA -0.103 4.236 4.340 -0.001 0.000 0.232 118 R C 2.317 178.617 176.300 0.001 0.000 1.131 118 R CA 0.504 56.610 56.100 0.009 0.000 0.955 118 R CB -0.973 29.396 30.300 0.114 0.000 0.851 118 R HN 0.236 nan 8.270 nan 0.000 0.432 119 F N 1.964 121.839 119.950 -0.125 0.000 2.091 119 F HA -0.272 4.254 4.527 -0.001 0.000 0.299 119 F C 2.351 178.009 175.800 -0.236 0.000 1.103 119 F CA 1.993 59.824 58.000 -0.282 0.000 1.228 119 F CB -0.205 38.567 39.000 -0.379 0.000 0.984 119 F HN -0.086 nan 8.300 nan 0.000 0.477 120 K N 0.021 120.094 120.400 -0.545 0.000 2.063 120 K HA -0.225 4.095 4.320 -0.001 0.000 0.208 120 K C 2.203 178.605 176.600 -0.330 0.000 1.048 120 K CA 1.918 57.767 56.287 -0.731 0.000 0.928 120 K CB -0.221 31.583 32.500 -1.160 0.000 0.713 120 K HN 0.462 nan 8.250 nan 0.000 0.442 121 Q N -0.461 119.186 119.800 -0.255 0.000 2.046 121 Q HA -0.132 4.208 4.340 -0.001 0.000 0.200 121 Q C 2.075 178.040 176.000 -0.059 0.000 0.975 121 Q CA 1.678 57.411 55.803 -0.116 0.000 0.836 121 Q CB 0.057 28.743 28.738 -0.088 0.000 0.896 121 Q HN 0.134 nan 8.270 nan 0.000 0.428 122 V N 0.363 120.234 119.914 -0.072 0.000 2.358 122 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 122 V C 1.890 177.951 176.094 -0.055 0.000 1.047 122 V CA 1.691 63.977 62.300 -0.024 0.000 1.035 122 V CB -0.567 31.306 31.823 0.083 0.000 0.658 122 V HN 0.309 nan 8.190 nan 0.000 0.452 123 F N 1.005 120.755 119.950 -0.332 0.000 2.134 123 F HA -0.178 4.348 4.527 -0.001 0.000 0.299 123 F C 2.598 178.362 175.800 -0.061 0.000 1.097 123 F CA 1.890 59.735 58.000 -0.258 0.000 1.264 123 F CB -0.162 38.585 39.000 -0.421 0.000 1.001 123 F HN 0.054 nan 8.300 nan 0.000 0.479 124 S N -0.308 115.533 115.700 0.235 0.000 2.368 124 S HA -0.230 4.239 4.470 -0.001 0.000 0.225 124 S C 1.960 176.551 174.600 -0.015 0.000 1.030 124 S CA 1.364 59.670 58.200 0.176 0.000 0.999 124 S CB -0.407 62.948 63.200 0.259 0.000 0.844 124 S HN 0.518 nan 8.310 nan 0.000 0.459 125 E N 0.810 120.992 120.200 -0.031 0.000 2.077 125 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 125 E C 2.002 178.540 176.600 -0.104 0.000 0.989 125 E CA 1.201 57.568 56.400 -0.056 0.000 0.800 125 E CB -0.030 29.648 29.700 -0.037 0.000 0.746 125 E HN 0.364 nan 8.360 nan 0.000 0.452 126 S N 0.257 115.863 115.700 -0.156 0.000 2.356 126 S HA -0.147 4.323 4.470 -0.001 0.000 0.223 126 S C 2.035 176.476 174.600 -0.266 0.000 1.032 126 S CA 0.987 59.060 58.200 -0.210 0.000 1.005 126 S CB -0.228 62.803 63.200 -0.282 0.000 0.867 126 S HN 0.465 nan 8.310 nan 0.000 0.449 127 A N 2.360 124.965 122.820 -0.358 0.000 1.933 127 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 127 A C 1.865 179.314 177.584 -0.226 0.000 1.175 127 A CA 1.337 53.164 52.037 -0.350 0.000 0.628 127 A CB -0.544 18.211 19.000 -0.408 0.000 0.814 127 A HN 0.446 nan 8.150 nan 0.000 0.444 128 N N 0.118 118.718 118.700 -0.167 0.000 2.457 128 N HA -0.087 4.653 4.740 -0.001 0.000 0.180 128 N C 1.727 177.170 175.510 -0.112 0.000 1.050 128 N CA 1.316 54.291 53.050 -0.126 0.000 0.906 128 N CB -0.061 38.373 38.487 -0.089 0.000 0.968 128 N HN 0.647 nan 8.380 nan 0.000 0.445 129 S N 0.099 115.728 115.700 -0.118 0.000 2.558 129 S HA 0.041 4.511 4.470 -0.001 0.000 0.217 129 S C 0.784 175.319 174.600 -0.108 0.000 0.975 129 S CA -0.375 57.765 58.200 -0.099 0.000 0.912 129 S CB -0.243 62.904 63.200 -0.089 0.000 0.776 129 S HN 0.165 nan 8.310 nan 0.000 0.526 130 L N 4.434 125.577 121.223 -0.133 0.000 2.562 130 L HA 0.311 4.651 4.340 -0.001 0.000 0.271 130 L C -2.461 174.332 176.870 -0.127 0.000 1.167 130 L CA -1.404 53.353 54.840 -0.138 0.000 0.917 130 L CB -0.121 41.839 42.059 -0.165 0.000 1.187 130 L HN 0.022 nan 8.230 nan 0.000 0.482 131 P HA 0.343 nan 4.420 nan 0.000 0.266 131 P C 0.317 177.532 177.300 -0.141 0.000 1.586 131 P CA 0.528 63.561 63.100 -0.112 0.000 1.088 131 P CB 0.262 31.905 31.700 -0.095 0.000 1.584 132 G N 2.767 111.478 108.800 -0.149 0.000 2.482 132 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.214 132 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.214 132 G C -0.597 174.131 174.900 -0.286 0.000 1.271 132 G CA -0.694 44.287 45.100 -0.198 0.000 0.944 132 G HN 0.441 nan 8.290 nan 0.000 0.568 133 S N 0.708 116.139 115.700 -0.448 0.000 2.565 133 S HA 0.696 5.166 4.470 -0.001 0.000 0.276 133 S C 0.836 175.025 174.600 -0.685 0.000 1.326 133 S CA 1.294 59.028 58.200 -0.778 0.000 1.045 133 S CB 0.842 63.211 63.200 -1.386 0.000 0.918 133 S HN 2.197 nan 8.310 nan 0.000 0.505 134 G N 1.706 110.201 108.800 -0.510 0.000 2.399 134 G HA2 0.398 4.358 3.960 -0.001 0.000 0.256 134 G HA3 0.398 4.358 3.960 -0.001 0.000 0.256 134 G C -2.474 172.307 174.900 -0.198 0.000 1.236 134 G CA -0.816 44.209 45.100 -0.124 0.000 0.914 134 G HN 0.581 nan 8.290 nan 0.000 0.482 135 W N -0.863 120.364 121.300 -0.123 0.000 3.062 135 W HA 0.717 5.376 4.660 -0.001 0.000 0.336 135 W C -0.472 175.900 176.519 -0.245 0.000 1.224 135 W CA -0.659 56.572 57.345 -0.191 0.000 1.159 135 W CB 1.818 31.166 29.460 -0.187 0.000 1.454 135 W HN 0.482 nan 8.180 nan 0.000 0.569 136 T N 1.886 116.410 114.554 -0.051 0.000 2.812 136 T HA 0.683 5.033 4.350 -0.001 0.000 0.282 136 T C -0.877 173.756 174.700 -0.111 0.000 0.990 136 T CA -0.476 61.486 62.100 -0.231 0.000 0.960 136 T CB 1.225 69.773 68.868 -0.533 0.000 0.948 136 T HN 0.190 nan 8.240 nan 0.000 0.438 137 V N 3.412 123.246 119.914 -0.134 0.000 3.001 137 V HA 0.663 4.783 4.120 -0.001 0.000 0.314 137 V C -0.953 175.118 176.094 -0.039 0.000 1.099 137 V CA -1.049 61.179 62.300 -0.120 0.000 0.989 137 V CB 2.272 33.827 31.823 -0.446 0.000 1.040 137 V HN 0.684 nan 8.190 nan 0.000 0.434 138 L N 2.728 123.979 121.223 0.048 0.000 2.342 138 L HA 0.641 4.981 4.340 -0.001 0.000 0.276 138 L C -1.213 175.688 176.870 0.051 0.000 0.997 138 L CA 0.043 55.001 54.840 0.196 0.000 0.838 138 L CB 0.898 43.202 42.059 0.408 0.000 1.224 138 L HN 0.537 nan 8.230 nan 0.000 0.416 139 Y N 3.611 124.037 120.300 0.210 0.000 2.432 139 Y HA 0.436 4.986 4.550 -0.001 0.000 0.322 139 Y C -0.793 175.220 175.900 0.187 0.000 1.246 139 Y CA -0.182 58.002 58.100 0.140 0.000 1.268 139 Y CB 1.104 39.608 38.460 0.072 0.000 1.276 139 Y HN 0.518 nan 8.280 nan 0.000 0.499 140 Y N 1.726 122.145 120.300 0.198 0.000 2.328 140 Y HA 0.343 4.892 4.550 -0.001 0.000 0.333 140 Y C -1.083 174.855 175.900 0.064 0.000 0.958 140 Y CA -1.909 56.261 58.100 0.116 0.000 1.167 140 Y CB 0.890 39.388 38.460 0.063 0.000 1.151 140 Y HN 0.577 nan 8.280 nan 0.000 0.470 141 D N 5.229 125.290 120.400 -0.565 0.000 2.380 141 D HA 0.103 4.742 4.640 -0.001 0.000 0.230 141 D C 0.748 176.588 176.300 -0.766 0.000 1.154 141 D CA -0.147 53.554 54.000 -0.498 0.000 0.859 141 D CB 0.525 41.192 40.800 -0.222 0.000 1.045 141 D HN 0.764 nan 8.370 nan 0.000 0.495 142 N N 3.526 121.854 118.700 -0.620 0.000 2.289 142 N HA -0.207 4.532 4.740 -0.001 0.000 0.184 142 N C 1.244 176.664 175.510 -0.150 0.000 1.016 142 N CA 0.507 53.357 53.050 -0.334 0.000 0.872 142 N CB 0.104 38.559 38.487 -0.054 0.000 0.973 142 N HN 0.605 nan 8.380 nan 0.000 0.433 143 E N 1.462 121.576 120.200 -0.144 0.000 2.028 143 E HA -0.128 4.221 4.350 -0.001 0.000 0.190 143 E C 1.821 178.385 176.600 -0.059 0.000 0.984 143 E CA 1.673 58.029 56.400 -0.074 0.000 0.800 143 E CB 0.121 29.781 29.700 -0.066 0.000 0.758 143 E HN 0.460 nan 8.360 nan 0.000 0.448 144 S N -1.556 114.095 115.700 -0.081 0.000 2.470 144 S HA 0.214 4.683 4.470 -0.001 0.000 0.222 144 S C 1.573 176.158 174.600 -0.025 0.000 1.024 144 S CA 0.636 58.811 58.200 -0.043 0.000 0.931 144 S CB 0.753 63.932 63.200 -0.035 0.000 0.791 144 S HN 0.533 nan 8.310 nan 0.000 0.513 145 G N 1.431 110.182 108.800 -0.082 0.000 2.157 145 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.248 145 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.248 145 G C -0.261 174.705 174.900 0.110 0.000 0.979 145 G CA -0.041 45.078 45.100 0.031 0.000 0.650 145 G HN 0.530 nan 8.290 nan 0.000 0.529 146 N N 0.041 118.755 118.700 0.024 0.000 2.530 146 N HA 0.501 5.241 4.740 -0.001 0.000 0.277 146 N C 0.345 175.968 175.510 0.188 0.000 1.168 146 N CA -0.255 52.858 53.050 0.106 0.000 0.979 146 N CB 0.979 39.507 38.487 0.067 0.000 1.141 146 N HN 0.226 nan 8.380 nan 0.000 0.459 147 L N 2.114 123.519 121.223 0.304 0.000 2.288 147 L HA 0.190 4.529 4.340 -0.001 0.000 0.283 147 L C 0.290 177.406 176.870 0.411 0.000 1.072 147 L CA -0.533 54.547 54.840 0.400 0.000 0.862 147 L CB 0.447 42.778 42.059 0.454 0.000 1.245 147 L HN 0.328 nan 8.230 nan 0.000 0.432 148 Q N 3.477 123.484 119.800 0.344 0.000 2.294 148 Q HA 0.402 4.741 4.340 -0.001 0.000 0.257 148 Q C -0.556 175.658 176.000 0.357 0.000 0.955 148 Q CA 0.018 56.020 55.803 0.331 0.000 0.936 148 Q CB 1.020 29.915 28.738 0.262 0.000 1.188 148 Q HN 0.472 nan 8.270 nan 0.000 0.420 149 I N 3.972 124.738 120.570 0.326 0.000 2.581 149 I HA 0.348 4.517 4.170 -0.001 0.000 0.288 149 I C -0.116 176.078 176.117 0.130 0.000 1.047 149 I CA -0.516 60.922 61.300 0.231 0.000 1.374 149 I CB 0.960 39.080 38.000 0.199 0.000 1.423 149 I HN 0.667 nan 8.210 nan 0.000 0.549 150 M N 5.113 124.726 119.600 0.022 0.000 2.414 150 M HA 0.272 4.751 4.480 -0.001 0.000 0.287 150 M C -1.049 175.200 176.300 -0.086 0.000 1.181 150 M CA -0.467 54.845 55.300 0.021 0.000 0.933 150 M CB 1.924 34.645 32.600 0.202 0.000 1.732 150 M HN 0.540 nan 8.290 nan 0.000 0.486 151 T N 1.510 116.010 114.554 -0.090 0.000 2.744 151 T HA 0.762 5.112 4.350 -0.001 0.000 0.291 151 T C -0.601 174.038 174.700 -0.100 0.000 0.957 151 T CA -0.745 61.280 62.100 -0.124 0.000 1.002 151 T CB 0.714 69.500 68.868 -0.136 0.000 0.919 151 T HN 0.504 nan 8.240 nan 0.000 0.468 152 V N 3.642 123.500 119.914 -0.094 0.000 2.394 152 V HA 0.327 4.447 4.120 -0.001 0.000 0.282 152 V C 0.288 176.334 176.094 -0.080 0.000 1.031 152 V CA -0.779 61.441 62.300 -0.135 0.000 0.881 152 V CB 1.244 32.932 31.823 -0.225 0.000 0.982 152 V HN 0.924 nan 8.190 nan 0.000 0.451 153 E N 5.066 125.176 120.200 -0.149 0.000 2.227 153 E HA 0.308 4.657 4.350 -0.001 0.000 0.282 153 E C 0.440 176.906 176.600 -0.223 0.000 1.015 153 E CA -0.094 56.198 56.400 -0.180 0.000 0.823 153 E CB 0.750 30.332 29.700 -0.196 0.000 1.081 153 E HN 0.702 nan 8.360 nan 0.000 0.396 154 N N 1.088 119.680 118.700 -0.180 0.000 1.387 154 N HA -0.249 4.490 4.740 -0.001 0.000 0.119 154 N C 0.136 175.741 175.510 0.158 0.000 0.852 154 N CA 1.109 54.114 53.050 -0.075 0.000 0.874 154 N CB -0.480 37.800 38.487 -0.346 0.000 0.970 154 N HN 0.669 nan 8.380 nan 0.000 0.642 155 H N -0.176 119.099 119.070 0.343 0.000 2.648 155 H HA 0.187 4.743 4.556 -0.001 0.000 0.265 155 H C 1.146 176.652 175.328 0.298 0.000 0.961 155 H CA 1.255 57.499 56.048 0.326 0.000 1.185 155 H CB 0.002 29.862 29.762 0.163 0.000 1.449 155 H HN 0.485 nan 8.280 nan 0.000 0.523 156 F N -1.610 118.526 119.950 0.309 0.000 2.729 156 F HA 0.478 5.005 4.527 -0.001 0.000 0.315 156 F C 0.077 175.978 175.800 0.169 0.000 1.102 156 F CA -0.662 57.506 58.000 0.279 0.000 1.204 156 F CB 0.005 39.156 39.000 0.251 0.000 1.052 156 F HN -0.230 nan 8.300 nan 0.000 0.551 157 M N 1.905 121.361 119.600 -0.240 0.000 2.268 157 M HA 0.347 4.826 4.480 -0.001 0.000 0.344 157 M C -0.113 176.082 176.300 -0.175 0.000 1.106 157 M CA -0.307 54.900 55.300 -0.155 0.000 1.010 157 M CB 1.177 33.630 32.600 -0.245 0.000 1.649 157 M HN 0.190 nan 8.290 nan 0.000 0.443 158 N N -0.520 118.133 118.700 -0.077 0.000 2.994 158 N HA -0.143 4.596 4.740 -0.001 0.000 0.221 158 N C -0.565 174.930 175.510 -0.026 0.000 0.900 158 N CA 0.558 53.571 53.050 -0.062 0.000 1.008 158 N CB -1.484 36.951 38.487 -0.087 0.000 1.053 158 N HN 0.697 nan 8.380 nan 0.000 0.580 159 H N 0.777 119.894 119.070 0.078 0.000 2.771 159 H HA 0.258 4.813 4.556 -0.001 0.000 0.364 159 H C 0.972 176.259 175.328 -0.068 0.000 1.133 159 H CA 0.385 56.485 56.048 0.086 0.000 1.423 159 H CB 0.760 30.560 29.762 0.064 0.000 1.425 159 H HN 0.129 nan 8.280 nan 0.000 0.606 160 I N 1.843 122.301 120.570 -0.187 0.000 2.312 160 I HA 0.172 4.342 4.170 -0.001 0.000 0.290 160 I C 0.608 176.554 176.117 -0.285 0.000 1.008 160 I CA -0.798 60.327 61.300 -0.293 0.000 1.226 160 I CB 1.139 38.856 38.000 -0.470 0.000 1.371 160 I HN 0.539 nan 8.210 nan 0.000 0.468 161 A N 5.411 128.148 122.820 -0.139 0.000 2.584 161 A HA 0.006 4.325 4.320 -0.001 0.000 0.239 161 A C 1.124 178.627 177.584 -0.136 0.000 1.043 161 A CA 0.613 52.587 52.037 -0.106 0.000 0.756 161 A CB -0.231 18.735 19.000 -0.057 0.000 0.963 161 A HN 0.990 nan 8.150 nan 0.000 0.511 162 E N -0.464 119.668 120.200 -0.114 0.000 4.067 162 E HA -0.233 4.117 4.350 -0.001 0.000 0.346 162 E C -0.252 176.269 176.600 -0.131 0.000 0.613 162 E CA 1.227 57.569 56.400 -0.095 0.000 1.252 162 E CB -1.825 27.836 29.700 -0.064 0.000 1.731 162 E HN 0.703 nan 8.360 nan 0.000 0.406 163 L N 3.182 124.276 121.223 -0.216 0.000 2.416 163 L HA 0.262 4.601 4.340 -0.001 0.000 0.272 163 L C -1.599 175.214 176.870 -0.094 0.000 1.161 163 L CA -1.516 53.191 54.840 -0.222 0.000 0.845 163 L CB -0.371 41.459 42.059 -0.382 0.000 1.119 163 L HN -0.102 nan 8.230 nan 0.000 0.464 164 P HA 0.140 nan 4.420 nan 0.000 0.278 164 P C -0.631 176.730 177.300 0.103 0.000 1.238 164 P CA -0.365 62.643 63.100 -0.154 0.000 0.794 164 P CB 1.359 32.611 31.700 -0.746 0.000 0.955 165 V N 4.573 124.544 119.914 0.094 0.000 2.461 165 V HA 0.052 4.172 4.120 -0.001 0.000 0.275 165 V C 1.580 177.716 176.094 0.071 0.000 1.047 165 V CA -0.016 62.321 62.300 0.062 0.000 0.955 165 V CB 0.742 32.551 31.823 -0.022 0.000 0.988 165 V HN 0.463 nan 8.190 nan 0.000 0.471 166 I N 4.266 124.892 120.570 0.094 0.000 3.039 166 I HA 0.273 4.442 4.170 -0.001 0.000 0.270 166 I C 0.213 176.393 176.117 0.105 0.000 1.150 166 I CA 1.011 62.385 61.300 0.122 0.000 1.448 166 I CB 0.234 38.333 38.000 0.166 0.000 1.197 166 I HN 0.418 nan 8.210 nan 0.000 0.450 167 L N 0.450 121.741 121.223 0.112 0.000 2.422 167 L HA 0.659 4.998 4.340 -0.001 0.000 0.264 167 L C -1.236 175.730 176.870 0.160 0.000 0.984 167 L CA -0.458 54.453 54.840 0.119 0.000 0.819 167 L CB 2.953 45.088 42.059 0.127 0.000 1.330 167 L HN 0.019 nan 8.230 nan 0.000 0.410 168 I N 3.853 124.550 120.570 0.211 0.000 2.775 168 I HA 0.673 4.843 4.170 -0.001 0.000 0.295 168 I C -1.662 174.554 176.117 0.165 0.000 1.287 168 I CA -0.590 60.819 61.300 0.182 0.000 1.029 168 I CB 2.295 40.341 38.000 0.076 0.000 1.282 168 I HN 0.384 nan 8.210 nan 0.000 0.426 169 V N 4.289 124.154 119.914 -0.081 0.000 2.531 169 V HA 0.433 4.553 4.120 -0.001 0.000 0.301 169 V C -0.624 175.276 176.094 -0.324 0.000 1.034 169 V CA -0.677 61.329 62.300 -0.491 0.000 0.865 169 V CB 1.551 32.701 31.823 -1.122 0.000 0.995 169 V HN 0.654 nan 8.190 nan 0.000 0.424 170 D N 3.063 123.078 120.400 -0.641 0.000 2.348 170 D HA 0.218 4.858 4.640 -0.001 0.000 0.253 170 D C 0.426 176.377 176.300 -0.581 0.000 1.161 170 D CA 0.141 53.440 54.000 -1.168 0.000 0.876 170 D CB 1.474 41.297 40.800 -1.628 0.000 1.160 170 D HN 0.746 nan 8.370 nan 0.000 0.459 171 E N 2.668 122.524 120.200 -0.573 0.000 2.624 171 E HA 0.078 4.427 4.350 -0.001 0.000 0.210 171 E C -0.317 176.139 176.600 -0.241 0.000 0.997 171 E CA -0.581 55.674 56.400 -0.240 0.000 0.999 171 E CB 0.351 29.925 29.700 -0.210 0.000 1.040 171 E HN 0.350 nan 8.360 nan 0.000 0.469 172 F N 1.725 121.245 119.950 -0.717 0.000 2.459 172 F HA 0.044 4.571 4.527 -0.001 0.000 0.346 172 F C 1.685 177.016 175.800 -0.782 0.000 1.128 172 F CA 0.208 57.758 58.000 -0.751 0.000 1.268 172 F CB 0.797 39.141 39.000 -1.093 0.000 1.161 172 F HN 0.005 nan 8.300 nan 0.000 0.583 173 E N 0.946 120.824 120.200 -0.537 0.000 2.160 173 E HA -0.265 4.084 4.350 -0.001 0.000 0.195 173 E C 1.932 178.101 176.600 -0.719 0.000 0.991 173 E CA 1.509 57.482 56.400 -0.712 0.000 0.810 173 E CB -0.345 29.117 29.700 -0.396 0.000 0.742 173 E HN 0.711 nan 8.360 nan 0.000 0.466 174 H N -0.699 118.127 119.070 -0.406 0.000 2.545 174 H HA 0.146 4.701 4.556 -0.001 0.000 0.282 174 H C 1.735 176.785 175.328 -0.464 0.000 1.020 174 H CA 0.770 56.583 56.048 -0.391 0.000 1.243 174 H CB 0.021 29.462 29.762 -0.534 0.000 1.377 174 H HN 0.119 nan 8.280 nan 0.000 0.581 175 A N 0.875 123.339 122.820 -0.594 0.000 2.119 175 A HA -0.052 4.268 4.320 -0.001 0.000 0.216 175 A C 1.315 178.793 177.584 -0.176 0.000 1.152 175 A CA 0.932 52.798 52.037 -0.284 0.000 0.708 175 A CB -0.517 18.320 19.000 -0.271 0.000 0.805 175 A HN 0.764 nan 8.150 nan 0.000 0.460 176 Y N -7.767 112.365 120.300 -0.280 0.000 2.673 176 Y HA 0.322 4.872 4.550 -0.001 0.000 0.289 176 Y C 1.360 177.292 175.900 0.053 0.000 0.975 176 Y CA -0.717 57.285 58.100 -0.163 0.000 1.163 176 Y CB -0.394 37.669 38.460 -0.662 0.000 1.425 176 Y HN -0.015 nan 8.280 nan 0.000 0.588 177 Y N 1.835 121.901 120.300 -0.390 0.000 2.114 177 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 177 Y C 2.171 178.082 175.900 0.017 0.000 1.165 177 Y CA 2.569 60.578 58.100 -0.152 0.000 1.148 177 Y CB -0.189 38.118 38.460 -0.256 0.000 0.972 177 Y HN 0.231 nan 8.280 nan 0.000 0.504 178 L N -0.353 120.969 121.223 0.164 0.000 2.127 178 L HA -0.279 4.060 4.340 -0.001 0.000 0.211 178 L C 2.433 179.328 176.870 0.041 0.000 1.089 178 L CA 1.936 56.849 54.840 0.122 0.000 0.757 178 L CB -0.386 41.745 42.059 0.120 0.000 0.899 178 L HN 0.384 nan 8.230 nan 0.000 0.434 179 Q N -1.417 118.396 119.800 0.022 0.000 2.387 179 Q HA -0.067 4.273 4.340 -0.001 0.000 0.212 179 Q C 1.526 177.354 176.000 -0.287 0.000 0.925 179 Q CA 0.510 56.222 55.803 -0.152 0.000 0.901 179 Q CB 0.319 28.923 28.738 -0.223 0.000 1.020 179 Q HN 0.459 nan 8.270 nan 0.000 0.545 180 Y N 0.145 120.474 120.300 0.049 0.000 2.444 180 Y HA 0.285 4.834 4.550 -0.001 0.000 0.249 180 Y C 0.604 176.430 175.900 -0.124 0.000 1.134 180 Y CA -0.112 58.001 58.100 0.022 0.000 1.261 180 Y CB 0.701 39.224 38.460 0.105 0.000 1.143 180 Y HN 0.014 nan 8.280 nan 0.000 0.523 181 K N 0.344 120.596 120.400 -0.247 0.000 1.844 181 K HA -0.314 4.005 4.320 -0.001 0.000 0.160 181 K C 0.721 176.842 176.600 -0.798 0.000 1.448 181 K CA 1.679 57.437 56.287 -0.881 0.000 0.446 181 K CB -1.175 31.100 32.500 -0.376 0.000 0.635 181 K HN 0.424 nan 8.250 nan 0.000 0.848 182 N N 1.193 119.661 118.700 -0.387 0.000 2.449 182 N HA -0.033 4.706 4.740 -0.001 0.000 0.191 182 N C -0.161 175.367 175.510 0.030 0.000 1.161 182 N CA 0.760 53.806 53.050 -0.006 0.000 0.863 182 N CB 0.248 38.790 38.487 0.091 0.000 0.980 182 N HN 0.225 nan 8.380 nan 0.000 0.458 183 K N 1.371 121.773 120.400 0.004 0.000 2.502 183 K HA 0.166 4.486 4.320 -0.001 0.000 0.244 183 K C 1.247 177.748 176.600 -0.164 0.000 1.249 183 K CA -0.283 55.994 56.287 -0.016 0.000 1.193 183 K CB 0.079 32.618 32.500 0.065 0.000 1.674 183 K HN 0.072 nan 8.250 nan 0.000 0.302 184 R N 0.393 120.714 120.500 -0.299 0.000 2.127 184 R HA -0.132 4.208 4.340 -0.001 0.000 0.238 184 R C 1.597 177.686 176.300 -0.352 0.000 1.134 184 R CA 1.859 57.586 56.100 -0.623 0.000 0.975 184 R CB -0.131 29.897 30.300 -0.453 0.000 0.865 184 R HN 0.629 nan 8.270 nan 0.000 0.447 185 G N 0.354 109.034 108.800 -0.200 0.000 2.408 185 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.217 185 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.217 185 G C 0.839 175.665 174.900 -0.123 0.000 1.150 185 G CA 0.840 45.862 45.100 -0.131 0.000 0.776 185 G HN 0.329 nan 8.290 nan 0.000 0.542 186 D N -0.778 119.547 120.400 -0.124 0.000 2.144 186 D HA -0.096 4.544 4.640 -0.001 0.000 0.200 186 D C 1.893 177.992 176.300 -0.335 0.000 0.978 186 D CA 0.633 54.579 54.000 -0.090 0.000 0.833 186 D CB -0.296 40.551 40.800 0.080 0.000 0.961 186 D HN 0.418 nan 8.370 nan 0.000 0.470 187 Y N 1.254 121.078 120.300 -0.793 0.000 2.200 187 Y HA -0.087 4.463 4.550 -0.001 0.000 0.290 187 Y C 1.897 177.570 175.900 -0.378 0.000 1.137 187 Y CA 1.210 58.710 58.100 -1.000 0.000 1.163 187 Y CB -0.498 37.383 38.460 -0.964 0.000 0.988 187 Y HN -0.086 nan 8.280 nan 0.000 0.518 188 L N 0.422 121.316 121.223 -0.548 0.000 2.083 188 L HA -0.230 4.109 4.340 -0.001 0.000 0.209 188 L C 2.141 178.947 176.870 -0.107 0.000 1.083 188 L CA 1.302 55.867 54.840 -0.460 0.000 0.752 188 L CB -0.629 41.269 42.059 -0.268 0.000 0.899 188 L HN 0.262 nan 8.230 nan 0.000 0.433 189 N N 0.143 118.852 118.700 0.015 0.000 2.188 189 N HA -0.104 4.635 4.740 -0.001 0.000 0.184 189 N C 1.869 177.512 175.510 0.223 0.000 1.018 189 N CA 1.442 54.630 53.050 0.230 0.000 0.858 189 N CB -0.170 38.405 38.487 0.147 0.000 0.989 189 N HN 0.299 nan 8.380 nan 0.000 0.426 190 A N -0.114 122.772 122.820 0.110 0.000 1.929 190 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 190 A C 2.109 179.749 177.584 0.092 0.000 1.176 190 A CA 1.033 53.203 52.037 0.222 0.000 0.628 190 A CB -1.147 18.068 19.000 0.358 0.000 0.816 190 A HN 0.530 nan 8.150 nan 0.000 0.444 191 W N -0.298 120.847 121.300 -0.259 0.000 2.331 191 W HA -0.239 4.421 4.660 -0.001 0.000 0.291 191 W C 1.650 177.999 176.519 -0.284 0.000 1.214 191 W CA 1.728 58.864 57.345 -0.349 0.000 1.228 191 W CB -0.542 28.529 29.460 -0.649 0.000 1.135 191 W HN 0.452 nan 8.180 nan 0.000 0.537 192 W N 0.836 121.938 121.300 -0.329 0.000 2.364 192 W HA -0.218 4.442 4.660 -0.001 0.000 0.281 192 W C 2.061 178.302 176.519 -0.463 0.000 1.219 192 W CA 1.064 58.114 57.345 -0.493 0.000 1.220 192 W CB -0.668 28.713 29.460 -0.132 0.000 1.127 192 W HN -0.139 nan 8.180 nan 0.000 0.556 193 N N -0.009 118.524 118.700 -0.279 0.000 2.515 193 N HA -0.067 4.672 4.740 -0.001 0.000 0.185 193 N C 1.250 176.430 175.510 -0.551 0.000 1.109 193 N CA 1.491 54.253 53.050 -0.480 0.000 0.903 193 N CB 0.125 38.020 38.487 -0.988 0.000 0.969 193 N HN 0.225 nan 8.380 nan 0.000 0.450 194 V N -3.037 116.554 119.914 -0.539 0.000 3.346 194 V HA 0.295 4.415 4.120 -0.001 0.000 0.309 194 V C 0.556 176.363 176.094 -0.479 0.000 1.457 194 V CA -0.383 61.666 62.300 -0.418 0.000 1.069 194 V CB -0.031 31.627 31.823 -0.275 0.000 0.944 194 V HN -0.275 nan 8.190 nan 0.000 0.449 195 V N 3.072 122.565 119.914 -0.702 0.000 2.585 195 V HA 0.177 4.296 4.120 -0.001 0.000 0.296 195 V C 0.645 176.328 176.094 -0.684 0.000 1.035 195 V CA 0.463 62.234 62.300 -0.882 0.000 1.084 195 V CB 0.715 31.745 31.823 -1.322 0.000 0.953 195 V HN 0.621 nan 8.190 nan 0.000 0.483 196 N N 4.203 122.602 118.700 -0.502 0.000 2.719 196 N HA 0.152 4.891 4.740 -0.001 0.000 0.243 196 N C 0.493 175.849 175.510 -0.257 0.000 1.104 196 N CA -0.274 52.608 53.050 -0.280 0.000 0.981 196 N CB 0.201 38.617 38.487 -0.119 0.000 1.290 196 N HN 0.691 nan 8.380 nan 0.000 0.513 197 W N 1.360 122.607 121.300 -0.089 0.000 2.465 197 W HA -0.039 4.621 4.660 -0.001 0.000 0.268 197 W C 1.610 178.087 176.519 -0.070 0.000 1.242 197 W CA -0.097 57.192 57.345 -0.094 0.000 1.248 197 W CB 0.365 29.737 29.460 -0.146 0.000 1.118 197 W HN 0.443 nan 8.180 nan 0.000 0.587 198 D N 0.171 120.650 120.400 0.132 0.000 2.117 198 D HA -0.194 4.446 4.640 -0.001 0.000 0.198 198 D C 1.432 177.768 176.300 0.060 0.000 0.982 198 D CA 1.835 55.881 54.000 0.076 0.000 0.828 198 D CB -0.376 40.451 40.800 0.045 0.000 0.967 198 D HN 0.229 nan 8.370 nan 0.000 0.464 199 D N 0.631 121.057 120.400 0.042 0.000 2.097 199 D HA -0.112 4.527 4.640 -0.001 0.000 0.195 199 D C 2.018 178.352 176.300 0.056 0.000 0.989 199 D CA 1.586 55.610 54.000 0.040 0.000 0.827 199 D CB 0.047 40.862 40.800 0.024 0.000 0.966 199 D HN 0.069 nan 8.370 nan 0.000 0.456 200 A N 0.164 123.021 122.820 0.062 0.000 1.902 200 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 200 A C 2.170 179.823 177.584 0.116 0.000 1.181 200 A CA 2.032 54.130 52.037 0.103 0.000 0.623 200 A CB -0.891 18.203 19.000 0.157 0.000 0.818 200 A HN 0.367 nan 8.150 nan 0.000 0.443 201 E N 0.090 120.356 120.200 0.111 0.000 2.106 201 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 201 E C 1.903 178.527 176.600 0.040 0.000 0.984 201 E CA 1.751 58.187 56.400 0.060 0.000 0.806 201 E CB -0.233 29.490 29.700 0.038 0.000 0.750 201 E HN 0.582 nan 8.360 nan 0.000 0.458 202 K N -0.182 120.246 120.400 0.047 0.000 2.097 202 K HA -0.055 4.265 4.320 -0.001 0.000 0.206 202 K C 2.286 178.920 176.600 0.056 0.000 1.049 202 K CA 1.366 57.675 56.287 0.036 0.000 0.933 202 K CB 0.002 32.523 32.500 0.035 0.000 0.717 202 K HN 0.078 nan 8.250 nan 0.000 0.442 203 R N 0.275 120.834 120.500 0.098 0.000 2.075 203 R HA -0.129 4.210 4.340 -0.001 0.000 0.232 203 R C 2.342 178.794 176.300 0.253 0.000 1.126 203 R CA 1.053 57.264 56.100 0.185 0.000 0.963 203 R CB -0.466 29.942 30.300 0.180 0.000 0.858 203 R HN 0.131 nan 8.270 nan 0.000 0.435 204 L N 1.401 122.706 121.223 0.136 0.000 2.017 204 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 204 L C 2.197 179.076 176.870 0.016 0.000 1.073 204 L CA 1.795 56.665 54.840 0.050 0.000 0.745 204 L CB -0.426 41.597 42.059 -0.060 0.000 0.894 204 L HN 0.067 nan 8.230 nan 0.000 0.432 205 Q N 0.038 119.834 119.800 -0.007 0.000 2.181 205 Q HA -0.271 4.069 4.340 -0.001 0.000 0.205 205 Q C 2.291 178.250 176.000 -0.068 0.000 0.980 205 Q CA 1.527 57.307 55.803 -0.039 0.000 0.862 205 Q CB -0.300 28.418 28.738 -0.033 0.000 0.905 205 Q HN 0.572 nan 8.270 nan 0.000 0.429 206 K N -0.554 119.781 120.400 -0.109 0.000 2.280 206 K HA -0.143 4.176 4.320 -0.001 0.000 0.202 206 K C 0.880 177.131 176.600 -0.582 0.000 1.047 206 K CA 1.036 57.099 56.287 -0.373 0.000 0.942 206 K CB 0.139 32.312 32.500 -0.544 0.000 0.739 206 K HN 0.241 nan 8.250 nan 0.000 0.457 207 Y N -0.651 119.671 120.300 0.036 0.000 2.500 207 Y HA 0.229 4.778 4.550 -0.001 0.000 0.246 207 Y C 0.150 176.114 175.900 0.107 0.000 1.146 207 Y CA -0.555 57.610 58.100 0.108 0.000 1.230 207 Y CB 0.480 39.084 38.460 0.240 0.000 1.214 207 Y HN -0.180 nan 8.280 nan 0.000 0.526 208 L N 2.321 123.595 121.223 0.084 0.000 2.410 208 L HA 0.035 4.374 4.340 -0.001 0.000 0.273 208 L C 0.091 177.002 176.870 0.069 0.000 1.144 208 L CA 0.212 55.076 54.840 0.040 0.000 0.863 208 L CB 0.217 42.244 42.059 -0.053 0.000 1.140 208 L HN 0.459 nan 8.230 nan 0.000 0.463 209 N N 2.456 121.221 118.700 0.107 0.000 2.735 209 N HA -0.184 4.556 4.740 -0.001 0.000 0.248 209 N C -0.668 174.884 175.510 0.071 0.000 1.083 209 N CA 1.052 54.150 53.050 0.080 0.000 0.703 209 N CB -0.757 37.756 38.487 0.044 0.000 1.005 209 N HN 0.649 nan 8.380 nan 0.000 0.550 210 K N 0.000 120.462 120.400 0.103 0.000 2.780 210 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 210 K CA 0.000 56.336 56.287 0.081 0.000 0.838 210 K CB 0.000 32.529 32.500 0.048 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543