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_F 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 0.000 176.088 176.094 -0.010 0.000 1.182 3 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 3 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 4 I N 2.515 123.079 120.570 -0.011 0.000 6.340 4 I HA -0.195 3.975 4.170 -0.001 0.000 0.126 4 I C -0.342 175.765 176.117 -0.016 0.000 1.427 4 I CA 1.027 62.319 61.300 -0.013 0.000 2.506 4 I CB -0.708 37.284 38.000 -0.012 0.000 2.696 4 I HN 1.069 nan 8.210 nan 0.000 0.291 5 Q N 6.264 126.053 119.800 -0.019 0.000 2.378 5 Q HA 0.674 5.014 4.340 -0.001 0.000 0.262 5 Q C -1.894 174.088 176.000 -0.030 0.000 0.978 5 Q CA -0.853 54.936 55.803 -0.023 0.000 0.918 5 Q CB 2.314 31.038 28.738 -0.022 0.000 1.415 5 Q HN 0.627 nan 8.270 nan 0.000 0.409 6 L N 2.331 123.533 121.223 -0.035 0.000 2.334 6 L HA 0.614 4.953 4.340 -0.001 0.000 0.272 6 L C -0.267 176.563 176.870 -0.067 0.000 1.020 6 L CA -0.996 53.816 54.840 -0.048 0.000 0.812 6 L CB 1.638 43.672 42.059 -0.042 0.000 1.264 6 L HN 0.570 nan 8.230 nan 0.000 0.439 7 K N 1.426 121.766 120.400 -0.099 0.000 2.118 7 K HA 0.385 4.704 4.320 -0.001 0.000 0.264 7 K C -0.531 175.945 176.600 -0.206 0.000 1.000 7 K CA -0.480 55.727 56.287 -0.132 0.000 0.929 7 K CB 0.804 33.219 32.500 -0.142 0.000 1.021 7 K HN 0.364 nan 8.250 nan 0.000 0.463 8 R N 1.790 122.180 120.500 -0.183 0.000 2.691 8 R HA 0.294 4.633 4.340 -0.001 0.000 0.259 8 R C -0.657 175.476 176.300 -0.277 0.000 1.048 8 R CA -0.678 55.308 56.100 -0.189 0.000 1.086 8 R CB 0.338 30.603 30.300 -0.059 0.000 1.166 8 R HN 0.571 nan 8.270 nan 0.000 0.526 9 Y N 0.263 120.548 120.300 -0.025 0.000 2.335 9 Y HA 0.244 4.793 4.550 -0.001 0.000 0.323 9 Y C 0.644 176.508 175.900 -0.060 0.000 1.224 9 Y CA -0.117 57.951 58.100 -0.054 0.000 1.241 9 Y CB 0.946 39.306 38.460 -0.167 0.000 1.235 9 Y HN 0.365 nan 8.280 nan 0.000 0.492 10 E N 1.351 121.629 120.200 0.131 0.000 2.195 10 E HA 0.262 4.611 4.350 -0.001 0.000 0.271 10 E C -1.553 175.128 176.600 0.135 0.000 0.923 10 E CA -0.943 55.521 56.400 0.106 0.000 0.790 10 E CB 1.154 30.910 29.700 0.092 0.000 1.155 10 E HN 0.403 nan 8.360 nan 0.000 0.402 11 F N 5.705 125.622 119.950 -0.056 0.000 2.471 11 F HA 0.263 4.790 4.527 -0.001 0.000 0.365 11 F C -1.861 173.933 175.800 -0.010 0.000 1.095 11 F CA -2.221 55.713 58.000 -0.109 0.000 1.174 11 F CB 0.282 39.174 39.000 -0.180 0.000 1.105 11 F HN 0.306 nan 8.300 nan 0.000 0.535 12 P HA 0.144 nan 4.420 nan 0.000 0.276 12 P C -1.312 175.762 177.300 -0.377 0.000 1.261 12 P CA -0.464 62.508 63.100 -0.213 0.000 0.800 12 P CB 0.809 32.522 31.700 0.022 0.000 1.066 13 Q N 0.065 119.757 119.800 -0.179 0.000 2.230 13 Q HA 0.324 4.663 4.340 -0.001 0.000 0.248 13 Q C -0.320 175.481 176.000 -0.332 0.000 0.915 13 Q CA -1.058 54.635 55.803 -0.184 0.000 0.900 13 Q CB 1.318 29.980 28.738 -0.127 0.000 1.229 13 Q HN 0.315 nan 8.270 nan 0.000 0.439 14 L N 3.781 124.623 121.223 -0.635 0.000 2.416 14 L HA 0.121 4.461 4.340 -0.001 0.000 0.272 14 L C -1.683 174.787 176.870 -0.667 0.000 1.161 14 L CA -1.064 53.217 54.840 -0.932 0.000 0.845 14 L CB 0.540 41.824 42.059 -1.291 0.000 1.119 14 L HN 0.485 nan 8.230 nan 0.000 0.464 15 P HA 0.034 nan 4.420 nan 0.000 0.242 15 P C -1.583 175.435 177.300 -0.470 0.000 1.197 15 P CA 0.760 63.520 63.100 -0.565 0.000 0.765 15 P CB -0.031 31.404 31.700 -0.442 0.000 0.936 16 Y N -3.659 116.549 120.300 -0.153 0.000 2.853 16 Y HA 0.499 5.048 4.550 -0.001 0.000 0.326 16 Y C -0.206 175.605 175.900 -0.150 0.000 1.384 16 Y CA -2.228 55.803 58.100 -0.115 0.000 1.077 16 Y CB 0.355 38.769 38.460 -0.076 0.000 1.395 16 Y HN -0.469 nan 8.280 nan 0.000 0.451 17 K N 0.886 121.385 120.400 0.167 0.000 2.258 17 K HA 0.324 4.643 4.320 -0.001 0.000 0.264 17 K C 1.094 177.751 176.600 0.096 0.000 1.007 17 K CA 0.176 56.502 56.287 0.065 0.000 0.941 17 K CB 1.717 34.242 32.500 0.042 0.000 0.966 17 K HN 0.698 nan 8.250 nan 0.000 0.480 18 V N -1.228 118.702 119.914 0.026 0.000 2.867 18 V HA -0.184 3.936 4.120 -0.001 0.000 0.260 18 V C 1.066 177.194 176.094 0.056 0.000 1.099 18 V CA 1.827 64.147 62.300 0.033 0.000 1.122 18 V CB -0.773 31.066 31.823 0.027 0.000 0.708 18 V HN 0.855 nan 8.190 nan 0.000 0.490 19 D N 0.129 120.553 120.400 0.040 0.000 2.402 19 D HA 0.309 4.949 4.640 -0.001 0.000 0.216 19 D C 1.585 177.886 176.300 0.002 0.000 1.128 19 D CA 0.583 54.601 54.000 0.029 0.000 0.833 19 D CB 0.591 41.405 40.800 0.023 0.000 0.971 19 D HN 0.477 nan 8.370 nan 0.000 0.503 20 A N 0.504 123.309 122.820 -0.024 0.000 2.119 20 A HA 0.070 4.389 4.320 -0.001 0.000 0.217 20 A C 1.997 179.501 177.584 -0.133 0.000 1.153 20 A CA 0.493 52.474 52.037 -0.092 0.000 0.692 20 A CB -0.460 18.451 19.000 -0.148 0.000 0.799 20 A HN 0.331 nan 8.150 nan 0.000 0.458 21 L N -0.609 120.555 121.223 -0.099 0.000 2.607 21 L HA 0.168 4.507 4.340 -0.001 0.000 0.228 21 L C 0.567 177.499 176.870 0.104 0.000 1.123 21 L CA -0.214 54.623 54.840 -0.004 0.000 0.890 21 L CB -0.198 41.876 42.059 0.024 0.000 1.103 21 L HN 0.343 nan 8.230 nan 0.000 0.468 22 E N 1.746 121.963 120.200 0.028 0.000 2.390 22 E HA 0.029 4.379 4.350 -0.001 0.000 0.261 22 E C -1.372 175.119 176.600 -0.181 0.000 1.076 22 E CA -1.213 55.165 56.400 -0.037 0.000 0.905 22 E CB 0.925 30.606 29.700 -0.031 0.000 0.984 22 E HN -0.046 nan 8.360 nan 0.000 0.427 23 P HA -0.030 nan 4.420 nan 0.000 0.255 23 P C 0.064 177.218 177.300 -0.244 0.000 1.248 23 P CA 0.595 63.510 63.100 -0.309 0.000 0.807 23 P CB 0.203 31.715 31.700 -0.313 0.000 1.150 24 Y N 0.934 121.323 120.300 0.148 0.000 2.181 24 Y HA 0.035 4.585 4.550 -0.001 0.000 0.288 24 Y C 1.612 177.730 175.900 0.363 0.000 1.146 24 Y CA 0.721 58.968 58.100 0.245 0.000 1.164 24 Y CB -0.443 38.126 38.460 0.181 0.000 0.982 24 Y HN -0.116 nan 8.280 nan 0.000 0.515 25 I N 0.312 121.117 120.570 0.392 0.000 2.529 25 I HA 0.168 4.337 4.170 -0.001 0.000 0.284 25 I C -0.238 176.029 176.117 0.250 0.000 1.088 25 I CA -0.969 60.577 61.300 0.409 0.000 1.062 25 I CB 1.529 39.820 38.000 0.485 0.000 1.218 25 I HN -0.084 nan 8.210 nan 0.000 0.442 26 S N 5.659 121.474 115.700 0.193 0.000 2.566 26 S HA 0.065 4.534 4.470 -0.001 0.000 0.280 26 S C 1.321 176.007 174.600 0.143 0.000 1.343 26 S CA -0.256 58.016 58.200 0.121 0.000 1.036 26 S CB 0.963 64.208 63.200 0.076 0.000 0.866 26 S HN 0.833 nan 8.310 nan 0.000 0.526 27 K N 1.154 121.614 120.400 0.101 0.000 2.209 27 K HA -0.153 4.166 4.320 -0.001 0.000 0.204 27 K C 0.572 177.244 176.600 0.119 0.000 1.048 27 K CA 1.547 57.895 56.287 0.101 0.000 0.940 27 K CB -0.522 32.018 32.500 0.065 0.000 0.729 27 K HN 0.571 nan 8.250 nan 0.000 0.451 28 D N 1.491 121.957 120.400 0.109 0.000 2.144 28 D HA -0.066 4.574 4.640 -0.001 0.000 0.199 28 D C 2.026 178.421 176.300 0.158 0.000 0.984 28 D CA 0.953 55.020 54.000 0.111 0.000 0.834 28 D CB -0.097 40.754 40.800 0.086 0.000 0.955 28 D HN 0.303 nan 8.370 nan 0.000 0.465 29 I N 0.538 121.229 120.570 0.201 0.000 2.235 29 I HA -0.176 3.993 4.170 -0.001 0.000 0.241 29 I C 2.141 178.488 176.117 0.384 0.000 1.085 29 I CA 0.364 61.831 61.300 0.279 0.000 1.378 29 I CB 0.034 38.221 38.000 0.312 0.000 1.076 29 I HN -0.067 nan 8.210 nan 0.000 0.415 30 I N 0.865 121.650 120.570 0.359 0.000 2.208 30 I HA -0.330 3.839 4.170 -0.001 0.000 0.245 30 I C 2.285 178.565 176.117 0.271 0.000 1.097 30 I CA 1.752 63.256 61.300 0.340 0.000 1.363 30 I CB -1.424 36.696 38.000 0.200 0.000 1.051 30 I HN 0.330 nan 8.210 nan 0.000 0.413 31 D N 0.883 121.410 120.400 0.211 0.000 2.087 31 D HA -0.181 4.458 4.640 -0.001 0.000 0.192 31 D C 2.270 178.702 176.300 0.219 0.000 0.993 31 D CA 1.598 55.709 54.000 0.185 0.000 0.828 31 D CB -0.098 40.779 40.800 0.128 0.000 0.968 31 D HN 0.086 nan 8.370 nan 0.000 0.448 32 V N -0.372 119.669 119.914 0.212 0.000 2.548 32 V HA -0.141 3.978 4.120 -0.001 0.000 0.249 32 V C 2.203 178.478 176.094 0.301 0.000 1.055 32 V CA 2.233 64.633 62.300 0.167 0.000 1.065 32 V CB -0.583 31.309 31.823 0.115 0.000 0.681 32 V HN 0.387 nan 8.190 nan 0.000 0.462 33 H N -2.105 117.187 119.070 0.369 0.000 2.353 33 H HA -0.210 4.345 4.556 -0.001 0.000 0.300 33 H C 2.111 177.806 175.328 0.613 0.000 1.090 33 H CA 2.196 58.578 56.048 0.557 0.000 1.327 33 H CB 0.049 30.250 29.762 0.732 0.000 1.383 33 H HN 0.635 nan 8.280 nan 0.000 0.508 34 Y N 0.889 121.446 120.300 0.429 0.000 2.205 34 Y HA -0.048 4.501 4.550 -0.001 0.000 0.292 34 Y C 2.164 178.262 175.900 0.329 0.000 1.119 34 Y CA 1.108 59.389 58.100 0.303 0.000 1.117 34 Y CB -0.323 38.025 38.460 -0.187 0.000 1.037 34 Y HN 0.143 nan 8.280 nan 0.000 0.510 35 N N 0.210 118.962 118.700 0.087 0.000 2.396 35 N HA -0.056 4.684 4.740 -0.001 0.000 0.180 35 N C 1.617 177.008 175.510 -0.198 0.000 1.028 35 N CA 1.179 54.156 53.050 -0.121 0.000 0.893 35 N CB -0.223 38.274 38.487 0.017 0.000 0.967 35 N HN 0.578 nan 8.380 nan 0.000 0.440 36 G N 0.406 109.133 108.800 -0.121 0.000 2.724 36 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.217 36 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.217 36 G C 1.247 175.925 174.900 -0.369 0.000 1.251 36 G CA 0.038 44.974 45.100 -0.272 0.000 0.867 36 G HN 0.245 nan 8.290 nan 0.000 0.590 37 H N -0.100 118.848 119.070 -0.203 0.000 2.270 37 H HA -0.097 4.459 4.556 -0.001 0.000 0.299 37 H C 2.202 177.206 175.328 -0.540 0.000 1.077 37 H CA 1.756 57.539 56.048 -0.442 0.000 1.294 37 H CB -0.770 28.737 29.762 -0.425 0.000 1.371 37 H HN 0.517 nan 8.280 nan 0.000 0.491 38 H N 0.886 119.895 119.070 -0.102 0.000 2.290 38 H HA -0.158 4.397 4.556 -0.001 0.000 0.298 38 H C 2.532 177.856 175.328 -0.006 0.000 1.087 38 H CA 1.661 57.762 56.048 0.089 0.000 1.291 38 H CB 0.239 30.321 29.762 0.534 0.000 1.369 38 H HN 0.123 nan 8.280 nan 0.000 0.492 39 K N 0.095 120.344 120.400 -0.252 0.000 2.103 39 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 39 K C 2.346 178.693 176.600 -0.421 0.000 1.048 39 K CA 1.472 57.260 56.287 -0.831 0.000 0.930 39 K CB -0.483 31.345 32.500 -1.120 0.000 0.716 39 K HN 0.393 nan 8.250 nan 0.000 0.444 40 G N -0.716 107.863 108.800 -0.369 0.000 2.422 40 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.218 40 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.218 40 G C 1.002 175.798 174.900 -0.173 0.000 1.146 40 G CA 0.854 45.772 45.100 -0.304 0.000 0.769 40 G HN 0.298 nan 8.290 nan 0.000 0.547 41 Y N 0.542 120.832 120.300 -0.017 0.000 2.242 41 Y HA -0.005 4.545 4.550 -0.001 0.000 0.291 41 Y C 2.952 178.836 175.900 -0.027 0.000 1.137 41 Y CA 0.107 58.192 58.100 -0.026 0.000 1.181 41 Y CB -0.793 37.635 38.460 -0.054 0.000 0.989 41 Y HN 0.047 nan 8.280 nan 0.000 0.527 42 V N 0.330 120.312 119.914 0.113 0.000 2.307 42 V HA -0.301 3.819 4.120 -0.001 0.000 0.245 42 V C 1.792 177.880 176.094 -0.010 0.000 1.045 42 V CA 2.157 64.448 62.300 -0.016 0.000 1.024 42 V CB -0.769 31.023 31.823 -0.051 0.000 0.651 42 V HN 0.452 nan 8.190 nan 0.000 0.449 43 N N 0.297 118.966 118.700 -0.052 0.000 2.120 43 N HA -0.126 4.613 4.740 -0.001 0.000 0.188 43 N C 1.951 177.469 175.510 0.012 0.000 1.024 43 N CA 1.196 54.221 53.050 -0.043 0.000 0.852 43 N CB -0.409 38.021 38.487 -0.095 0.000 1.003 43 N HN 0.520 nan 8.380 nan 0.000 0.424 44 G N 0.650 109.476 108.800 0.044 0.000 2.418 44 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 44 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 44 G C 1.559 176.520 174.900 0.101 0.000 1.158 44 G CA 0.905 46.061 45.100 0.095 0.000 0.771 44 G HN 0.381 nan 8.290 nan 0.000 0.545 45 A N 1.263 124.140 122.820 0.095 0.000 1.873 45 A HA -0.075 4.245 4.320 -0.001 0.000 0.215 45 A C 2.289 179.952 177.584 0.131 0.000 1.186 45 A CA 1.876 53.975 52.037 0.103 0.000 0.616 45 A CB -0.449 18.578 19.000 0.044 0.000 0.823 45 A HN 0.335 nan 8.150 nan 0.000 0.442 46 N N 0.397 119.169 118.700 0.120 0.000 2.166 46 N HA -0.135 4.605 4.740 -0.001 0.000 0.186 46 N C 2.060 177.603 175.510 0.055 0.000 1.019 46 N CA 1.748 54.855 53.050 0.094 0.000 0.856 46 N CB -0.468 38.058 38.487 0.065 0.000 0.993 46 N HN 0.627 nan 8.380 nan 0.000 0.426 47 S N 0.315 116.043 115.700 0.046 0.000 2.423 47 S HA 0.021 4.491 4.470 -0.001 0.000 0.231 47 S C 1.948 176.570 174.600 0.037 0.000 1.014 47 S CA 0.475 58.695 58.200 0.033 0.000 0.965 47 S CB -0.322 62.895 63.200 0.029 0.000 0.785 47 S HN 0.239 nan 8.310 nan 0.000 0.495 48 L N 0.320 121.575 121.223 0.053 0.000 2.209 48 L HA 0.203 4.542 4.340 -0.001 0.000 0.207 48 L C 2.470 179.361 176.870 0.034 0.000 1.094 48 L CA 0.529 55.397 54.840 0.047 0.000 0.790 48 L CB -0.340 41.757 42.059 0.063 0.000 0.932 48 L HN 0.314 nan 8.230 nan 0.000 0.447 49 L N -0.506 120.746 121.223 0.048 0.000 2.141 49 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 49 L C 2.101 178.975 176.870 0.006 0.000 1.094 49 L CA 0.861 55.721 54.840 0.034 0.000 0.763 49 L CB -0.457 41.632 42.059 0.050 0.000 0.908 49 L HN 0.287 nan 8.230 nan 0.000 0.437 50 D N 0.037 120.441 120.400 0.008 0.000 2.097 50 D HA -0.166 4.473 4.640 -0.001 0.000 0.195 50 D C 2.321 178.612 176.300 -0.014 0.000 0.989 50 D CA 1.146 55.144 54.000 -0.004 0.000 0.827 50 D CB -0.045 40.757 40.800 0.002 0.000 0.966 50 D HN 0.211 nan 8.370 nan 0.000 0.456 51 R N -0.128 120.364 120.500 -0.013 0.000 2.081 51 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 51 R C 2.263 178.518 176.300 -0.075 0.000 1.131 51 R CA 0.514 56.595 56.100 -0.031 0.000 0.960 51 R CB -0.386 29.905 30.300 -0.014 0.000 0.856 51 R HN 0.119 nan 8.270 nan 0.000 0.436 52 L N 1.470 122.654 121.223 -0.065 0.000 2.046 52 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 52 L C 2.107 178.927 176.870 -0.084 0.000 1.077 52 L CA 1.834 56.619 54.840 -0.092 0.000 0.747 52 L CB -0.511 41.518 42.059 -0.050 0.000 0.896 52 L HN 0.159 nan 8.230 nan 0.000 0.432 53 E N -0.614 119.555 120.200 -0.052 0.000 2.051 53 E HA -0.261 4.089 4.350 -0.001 0.000 0.192 53 E C 2.145 178.716 176.600 -0.048 0.000 0.991 53 E CA 1.388 57.763 56.400 -0.043 0.000 0.799 53 E CB -0.019 29.664 29.700 -0.029 0.000 0.748 53 E HN 0.487 nan 8.360 nan 0.000 0.449 54 K N 0.420 120.790 120.400 -0.049 0.000 2.057 54 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 54 K C 2.384 178.946 176.600 -0.063 0.000 1.049 54 K CA 1.113 57.375 56.287 -0.042 0.000 0.931 54 K CB -0.252 32.230 32.500 -0.029 0.000 0.714 54 K HN 0.235 nan 8.250 nan 0.000 0.440 55 L N 1.341 122.488 121.223 -0.125 0.000 2.012 55 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 55 L C 2.184 178.982 176.870 -0.120 0.000 1.073 55 L CA 1.403 56.118 54.840 -0.208 0.000 0.748 55 L CB -0.174 41.632 42.059 -0.421 0.000 0.891 55 L HN 0.152 nan 8.230 nan 0.000 0.431 56 I N -0.193 120.320 120.570 -0.095 0.000 2.226 56 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 56 I C 2.480 178.578 176.117 -0.031 0.000 1.100 56 I CA 1.357 62.624 61.300 -0.055 0.000 1.374 56 I CB -0.364 37.609 38.000 -0.045 0.000 1.057 56 I HN 0.273 nan 8.210 nan 0.000 0.413 57 K N 0.367 120.750 120.400 -0.029 0.000 2.155 57 K HA -0.004 4.316 4.320 -0.001 0.000 0.203 57 K C 1.493 178.090 176.600 -0.005 0.000 1.052 57 K CA 1.184 57.462 56.287 -0.015 0.000 0.948 57 K CB -0.028 32.464 32.500 -0.014 0.000 0.728 57 K HN 0.535 nan 8.250 nan 0.000 0.448 58 G N 1.505 110.303 108.800 -0.004 0.000 2.192 58 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.193 58 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.193 58 G C 0.359 175.273 174.900 0.023 0.000 0.999 58 G CA 0.241 45.350 45.100 0.016 0.000 0.659 58 G HN 0.175 nan 8.290 nan 0.000 0.503 59 D N -0.389 120.018 120.400 0.012 0.000 2.269 59 D HA 0.082 4.722 4.640 -0.001 0.000 0.208 59 D C 1.048 177.367 176.300 0.032 0.000 0.963 59 D CA 0.668 54.678 54.000 0.017 0.000 0.864 59 D CB 0.279 41.082 40.800 0.006 0.000 0.936 59 D HN 0.403 nan 8.370 nan 0.000 0.505 60 L N 2.570 123.816 121.223 0.038 0.000 2.313 60 L HA 0.327 4.667 4.340 -0.001 0.000 0.273 60 L C -2.418 174.557 176.870 0.176 0.000 1.028 60 L CA -2.060 52.833 54.840 0.089 0.000 0.871 60 L CB 1.169 43.254 42.059 0.043 0.000 1.242 60 L HN -0.245 nan 8.230 nan 0.000 0.434 61 P HA 0.086 nan 4.420 nan 0.000 0.274 61 P C -0.890 176.526 177.300 0.194 0.000 1.237 61 P CA -0.436 62.761 63.100 0.163 0.000 0.793 61 P CB 0.619 32.366 31.700 0.078 0.000 0.977 62 Q N 0.215 120.087 119.800 0.120 0.000 2.304 62 Q HA 0.207 4.547 4.340 -0.001 0.000 0.301 62 Q C 1.220 177.104 176.000 -0.193 0.000 1.063 62 Q CA 1.596 57.327 55.803 -0.120 0.000 0.947 62 Q CB -0.145 28.561 28.738 -0.053 0.000 1.201 62 Q HN 0.947 nan 8.270 nan 0.000 0.389 63 G N 2.259 110.834 108.800 -0.376 0.000 2.195 63 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.224 63 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.224 63 G C 0.474 175.274 174.900 -0.166 0.000 0.990 63 G CA 0.006 44.973 45.100 -0.221 0.000 0.639 63 G HN 0.610 nan 8.290 nan 0.000 0.514 64 Q N -0.741 118.968 119.800 -0.153 0.000 2.172 64 Q HA 0.434 4.774 4.340 -0.001 0.000 0.217 64 Q C -0.022 176.049 176.000 0.118 0.000 0.832 64 Q CA 0.147 55.957 55.803 0.011 0.000 1.010 64 Q CB 0.765 29.558 28.738 0.091 0.000 1.133 64 Q HN 0.913 nan 8.270 nan 0.000 0.489 65 Y N -3.530 116.774 120.300 0.007 0.000 2.677 65 Y HA 0.453 5.003 4.550 -0.001 0.000 0.334 65 Y C -1.754 174.150 175.900 0.007 0.000 1.196 65 Y CA -1.515 56.590 58.100 0.008 0.000 1.059 65 Y CB 0.944 39.410 38.460 0.009 0.000 1.315 65 Y HN -0.226 nan 8.280 nan 0.000 0.455 66 D N 2.847 123.379 120.400 0.220 0.000 2.408 66 D HA 0.145 4.785 4.640 -0.001 0.000 0.261 66 D C 0.596 177.021 176.300 0.209 0.000 1.190 66 D CA -0.310 53.768 54.000 0.129 0.000 0.910 66 D CB 2.351 43.184 40.800 0.056 0.000 1.097 66 D HN 0.626 nan 8.370 nan 0.000 0.522 67 L N 2.243 123.652 121.223 0.309 0.000 2.034 67 L HA -0.286 4.054 4.340 -0.001 0.000 0.217 67 L C 2.173 179.103 176.870 0.101 0.000 1.077 67 L CA 2.102 57.066 54.840 0.207 0.000 0.769 67 L CB -0.257 41.925 42.059 0.206 0.000 0.890 67 L HN 0.350 nan 8.230 nan 0.000 0.435 68 Q N -0.649 119.200 119.800 0.081 0.000 2.181 68 Q HA -0.125 4.215 4.340 -0.001 0.000 0.205 68 Q C 2.119 178.141 176.000 0.037 0.000 0.980 68 Q CA 1.484 57.317 55.803 0.049 0.000 0.862 68 Q CB -0.699 28.064 28.738 0.041 0.000 0.905 68 Q HN 0.697 nan 8.270 nan 0.000 0.429 69 G N 0.157 108.986 108.800 0.049 0.000 2.422 69 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.218 69 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.218 69 G C 1.543 176.464 174.900 0.035 0.000 1.140 69 G CA 0.313 45.435 45.100 0.037 0.000 0.775 69 G HN 0.303 nan 8.290 nan 0.000 0.545 70 I N 0.093 120.690 120.570 0.045 0.000 2.277 70 I HA -0.004 4.166 4.170 -0.001 0.000 0.243 70 I C 2.646 178.775 176.117 0.019 0.000 1.094 70 I CA 0.413 61.732 61.300 0.031 0.000 1.393 70 I CB -0.139 37.869 38.000 0.013 0.000 1.078 70 I HN 0.093 nan 8.210 nan 0.000 0.417 71 L N 0.226 121.459 121.223 0.016 0.000 2.017 71 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 71 L C 2.751 179.607 176.870 -0.022 0.000 1.073 71 L CA 1.479 56.322 54.840 0.005 0.000 0.745 71 L CB -0.526 41.541 42.059 0.013 0.000 0.894 71 L HN 0.176 nan 8.230 nan 0.000 0.432 72 R N 0.000 120.478 120.500 -0.037 0.000 2.148 72 R HA -0.094 4.246 4.340 -0.001 0.000 0.227 72 R C 2.218 178.444 176.300 -0.125 0.000 1.103 72 R CA 1.089 57.119 56.100 -0.116 0.000 0.983 72 R CB -0.309 29.936 30.300 -0.091 0.000 0.874 72 R HN 0.388 nan 8.270 nan 0.000 0.451 73 G N 0.248 109.032 108.800 -0.026 0.000 2.422 73 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.218 73 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.218 73 G C 1.310 176.266 174.900 0.093 0.000 1.140 73 G CA 0.313 45.444 45.100 0.053 0.000 0.775 73 G HN 0.216 nan 8.290 nan 0.000 0.545 74 L N 0.920 122.163 121.223 0.034 0.000 2.072 74 L HA -0.049 4.291 4.340 -0.001 0.000 0.205 74 L C 3.279 180.146 176.870 -0.005 0.000 1.079 74 L CA 1.611 56.471 54.840 0.035 0.000 0.752 74 L CB -0.635 41.446 42.059 0.036 0.000 0.906 74 L HN 0.283 nan 8.230 nan 0.000 0.436 75 T N -1.349 113.164 114.554 -0.068 0.000 2.746 75 T HA -0.242 4.108 4.350 -0.001 0.000 0.267 75 T C 1.628 176.284 174.700 -0.074 0.000 1.039 75 T CA 1.182 63.225 62.100 -0.095 0.000 1.142 75 T CB -0.654 68.094 68.868 -0.199 0.000 0.866 75 T HN 0.184 nan 8.240 nan 0.000 0.444 76 F N 3.224 122.991 119.950 -0.306 0.000 2.046 76 F HA -0.106 4.420 4.527 -0.001 0.000 0.297 76 F C 2.137 177.947 175.800 0.016 0.000 1.123 76 F CA 1.358 59.323 58.000 -0.059 0.000 1.199 76 F CB -0.593 38.387 39.000 -0.033 0.000 0.972 76 F HN 0.019 nan 8.300 nan 0.000 0.474 77 N N 0.776 119.431 118.700 -0.076 0.000 2.171 77 N HA -0.126 4.613 4.740 -0.001 0.000 0.184 77 N C 2.144 177.526 175.510 -0.214 0.000 1.021 77 N CA 1.812 54.763 53.050 -0.166 0.000 0.854 77 N CB -0.349 38.192 38.487 0.091 0.000 0.994 77 N HN 0.371 nan 8.380 nan 0.000 0.426 78 I N 1.485 121.957 120.570 -0.162 0.000 2.226 78 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 78 I C 1.981 177.950 176.117 -0.246 0.000 1.100 78 I CA 0.842 62.003 61.300 -0.232 0.000 1.374 78 I CB -0.256 37.649 38.000 -0.159 0.000 1.057 78 I HN 0.109 nan 8.210 nan 0.000 0.413 79 N N 1.099 119.664 118.700 -0.224 0.000 2.188 79 N HA -0.110 4.629 4.740 -0.001 0.000 0.184 79 N C 1.934 177.150 175.510 -0.490 0.000 1.018 79 N CA 1.581 54.481 53.050 -0.250 0.000 0.858 79 N CB -0.391 38.093 38.487 -0.005 0.000 0.989 79 N HN 0.414 nan 8.380 nan 0.000 0.426 80 G N 0.109 108.432 108.800 -0.794 0.000 2.440 80 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.218 80 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.218 80 G C 1.453 176.017 174.900 -0.561 0.000 1.154 80 G CA 1.479 45.724 45.100 -1.425 0.000 0.767 80 G HN 0.469 nan 8.290 nan 0.000 0.552 81 H N 0.741 119.590 119.070 -0.368 0.000 2.284 81 H HA 0.111 4.667 4.556 -0.001 0.000 0.304 81 H C 2.493 177.738 175.328 -0.139 0.000 1.069 81 H CA 1.876 57.877 56.048 -0.079 0.000 1.327 81 H CB -0.285 29.466 29.762 -0.019 0.000 1.387 81 H HN 0.270 nan 8.280 nan 0.000 0.498 82 K N 0.062 120.103 120.400 -0.598 0.000 2.063 82 K HA -0.108 4.211 4.320 -0.001 0.000 0.208 82 K C 2.401 178.713 176.600 -0.481 0.000 1.048 82 K CA 1.593 57.532 56.287 -0.580 0.000 0.928 82 K CB -0.121 32.151 32.500 -0.380 0.000 0.713 82 K HN 0.311 nan 8.250 nan 0.000 0.442 83 L N -0.309 120.569 121.223 -0.575 0.000 2.093 83 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 83 L C 2.133 178.561 176.870 -0.737 0.000 1.085 83 L CA 1.266 55.613 54.840 -0.823 0.000 0.755 83 L CB -0.442 40.763 42.059 -1.423 0.000 0.904 83 L HN 0.260 nan 8.230 nan 0.000 0.435 84 H N -0.608 118.133 119.070 -0.548 0.000 2.428 84 H HA -0.022 4.534 4.556 -0.001 0.000 0.296 84 H C 2.272 177.249 175.328 -0.584 0.000 1.062 84 H CA 1.149 56.866 56.048 -0.551 0.000 1.350 84 H CB 0.047 29.398 29.762 -0.685 0.000 1.403 84 H HN 0.309 nan 8.280 nan 0.000 0.533 85 A N 0.523 123.220 122.820 -0.205 0.000 1.933 85 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 85 A C 2.248 179.835 177.584 0.005 0.000 1.175 85 A CA 1.436 53.522 52.037 0.081 0.000 0.628 85 A CB -0.591 18.413 19.000 0.007 0.000 0.814 85 A HN 0.357 nan 8.150 nan 0.000 0.444 86 I N -2.229 118.275 120.570 -0.111 0.000 2.286 86 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 86 I C 2.419 178.541 176.117 0.009 0.000 1.104 86 I CA 1.323 62.590 61.300 -0.054 0.000 1.397 86 I CB -0.433 37.501 38.000 -0.111 0.000 1.072 86 I HN 0.478 nan 8.210 nan 0.000 0.417 87 Y N 1.055 121.215 120.300 -0.234 0.000 2.114 87 Y HA -0.306 4.244 4.550 -0.001 0.000 0.282 87 Y C 2.157 178.044 175.900 -0.023 0.000 1.165 87 Y CA 1.353 59.344 58.100 -0.181 0.000 1.148 87 Y CB -0.859 37.386 38.460 -0.359 0.000 0.972 87 Y HN 0.141 nan 8.280 nan 0.000 0.504 88 W N 0.433 121.773 121.300 0.066 0.000 2.358 88 W HA -0.230 4.430 4.660 -0.001 0.000 0.303 88 W C 2.243 178.763 176.519 0.001 0.000 1.208 88 W CA 0.762 58.089 57.345 -0.030 0.000 1.274 88 W CB -0.501 28.936 29.460 -0.039 0.000 1.138 88 W HN 0.021 nan 8.180 nan 0.000 0.515 89 N N 0.192 119.016 118.700 0.207 0.000 2.409 89 N HA -0.112 4.628 4.740 -0.001 0.000 0.179 89 N C 0.991 176.558 175.510 0.095 0.000 1.032 89 N CA 0.883 54.009 53.050 0.127 0.000 0.898 89 N CB -0.522 38.016 38.487 0.085 0.000 0.971 89 N HN 0.158 nan 8.380 nan 0.000 0.441 90 N N 0.068 118.815 118.700 0.078 0.000 2.461 90 N HA 0.135 4.875 4.740 -0.001 0.000 0.188 90 N C -0.349 175.142 175.510 -0.032 0.000 1.134 90 N CA 0.244 53.310 53.050 0.027 0.000 0.878 90 N CB 0.264 38.800 38.487 0.082 0.000 0.972 90 N HN 0.169 nan 8.380 nan 0.000 0.456 91 M N -0.593 119.023 119.600 0.026 0.000 2.644 91 M HA 0.656 5.136 4.480 -0.001 0.000 0.304 91 M C -1.139 175.176 176.300 0.025 0.000 1.215 91 M CA -1.014 54.265 55.300 -0.036 0.000 0.871 91 M CB 2.474 35.070 32.600 -0.007 0.000 1.740 91 M HN -0.109 nan 8.290 nan 0.000 0.464 92 A N 1.488 124.243 122.820 -0.108 0.000 2.594 92 A HA 0.869 5.188 4.320 -0.001 0.000 0.295 92 A C -2.949 174.521 177.584 -0.190 0.000 1.071 92 A CA -1.546 50.431 52.037 -0.100 0.000 0.685 92 A CB 1.254 20.231 19.000 -0.039 0.000 1.285 92 A HN 0.425 nan 8.150 nan 0.000 0.405 93 P HA 0.157 nan 4.420 nan 0.000 0.266 93 P C 1.262 178.534 177.300 -0.046 0.000 1.186 93 P CA 1.068 64.081 63.100 -0.146 0.000 0.767 93 P CB 0.611 32.253 31.700 -0.096 0.000 0.820 94 A N 4.166 127.006 122.820 0.034 0.000 1.899 94 A HA -0.317 4.002 4.320 -0.001 0.000 0.230 94 A C 2.361 179.975 177.584 0.050 0.000 1.593 94 A CA 2.989 55.097 52.037 0.119 0.000 0.728 94 A CB -2.123 17.001 19.000 0.207 0.000 0.848 94 A HN 0.649 nan 8.150 nan 0.000 0.490 95 G N -1.560 107.262 108.800 0.037 0.000 2.414 95 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.215 95 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.215 95 G C 1.656 176.561 174.900 0.008 0.000 1.188 95 G CA 1.192 46.306 45.100 0.024 0.000 0.783 95 G HN 0.526 nan 8.290 nan 0.000 0.537 96 K N 1.087 121.487 120.400 -0.001 0.000 2.097 96 K HA 0.002 4.321 4.320 -0.001 0.000 0.205 96 K C 1.515 178.107 176.600 -0.015 0.000 1.050 96 K CA 0.843 57.129 56.287 -0.002 0.000 0.938 96 K CB -0.525 31.976 32.500 0.002 0.000 0.718 96 K HN 0.279 nan 8.250 nan 0.000 0.442 97 G N -0.761 108.011 108.800 -0.047 0.000 2.522 97 G HA2 0.479 4.438 3.960 -0.001 0.000 0.304 97 G HA3 0.479 4.438 3.960 -0.001 0.000 0.304 97 G C -0.153 174.698 174.900 -0.083 0.000 1.210 97 G CA 0.060 45.103 45.100 -0.095 0.000 0.960 97 G HN 0.488 nan 8.290 nan 0.000 0.497 98 G N -1.705 107.025 108.800 -0.117 0.000 2.660 98 G HA2 0.511 4.470 3.960 -0.001 0.000 0.215 98 G HA3 0.511 4.470 3.960 -0.001 0.000 0.215 98 G C 0.805 175.805 174.900 0.165 0.000 1.345 98 G CA 0.515 45.600 45.100 -0.025 0.000 0.877 98 G HN 2.871 nan 8.290 nan 0.000 0.549 99 G N -0.685 108.201 108.800 0.143 0.000 2.542 99 G HA2 0.258 4.218 3.960 -0.001 0.000 0.235 99 G HA3 0.258 4.218 3.960 -0.001 0.000 0.235 99 G C -0.005 174.863 174.900 -0.053 0.000 1.286 99 G CA 1.079 46.219 45.100 0.067 0.000 0.904 99 G HN 1.610 nan 8.290 nan 0.000 0.577 100 K N 1.216 121.377 120.400 -0.397 0.000 2.267 100 K HA 0.619 4.939 4.320 -0.001 0.000 0.246 100 K C -2.116 173.727 176.600 -1.261 0.000 0.954 100 K CA -1.696 53.949 56.287 -1.070 0.000 0.824 100 K CB 2.252 34.298 32.500 -0.758 0.000 1.167 100 K HN 0.426 nan 8.250 nan 0.000 0.431 101 P HA 0.266 nan 4.420 nan 0.000 0.274 101 P C -0.357 176.559 177.300 -0.641 0.000 1.256 101 P CA -0.271 62.061 63.100 -1.281 0.000 0.795 101 P CB 0.819 31.649 31.700 -1.450 0.000 1.038 102 G N -2.471 106.109 108.800 -0.367 0.000 2.921 102 G HA2 0.601 4.560 3.960 -0.001 0.000 0.291 102 G HA3 0.601 4.560 3.960 -0.001 0.000 0.291 102 G C -0.087 174.715 174.900 -0.164 0.000 1.370 102 G CA -0.163 44.795 45.100 -0.236 0.000 0.847 102 G HN 0.770 nan 8.290 nan 0.000 0.532 103 G N -0.634 108.096 108.800 -0.117 0.000 2.578 103 G HA2 0.168 4.128 3.960 -0.001 0.000 0.275 103 G HA3 0.168 4.128 3.960 -0.001 0.000 0.275 103 G C 1.529 176.376 174.900 -0.088 0.000 1.271 103 G CA 1.619 46.668 45.100 -0.085 0.000 0.941 103 G HN 1.984 nan 8.290 nan 0.000 0.564 104 A N -1.546 121.231 122.820 -0.072 0.000 1.972 104 A HA 0.161 4.480 4.320 -0.001 0.000 0.219 104 A C 2.569 180.103 177.584 -0.083 0.000 1.169 104 A CA 2.702 54.697 52.037 -0.070 0.000 0.635 104 A CB -0.323 18.636 19.000 -0.069 0.000 0.810 104 A HN 1.645 nan 8.150 nan 0.000 0.446 105 L N -0.210 120.955 121.223 -0.097 0.000 2.017 105 L HA -0.042 4.298 4.340 -0.001 0.000 0.208 105 L C 2.668 179.434 176.870 -0.174 0.000 1.073 105 L CA 2.225 56.997 54.840 -0.113 0.000 0.745 105 L CB -0.933 41.075 42.059 -0.085 0.000 0.894 105 L HN 0.327 nan 8.230 nan 0.000 0.432 106 A N -0.976 121.712 122.820 -0.220 0.000 1.972 106 A HA -0.272 4.047 4.320 -0.001 0.000 0.219 106 A C 2.060 179.556 177.584 -0.147 0.000 1.169 106 A CA 1.850 53.732 52.037 -0.259 0.000 0.635 106 A CB -0.935 17.893 19.000 -0.286 0.000 0.810 106 A HN 0.599 nan 8.150 nan 0.000 0.446 107 D N -0.278 120.061 120.400 -0.102 0.000 2.097 107 D HA -0.096 4.543 4.640 -0.001 0.000 0.197 107 D C 1.844 178.133 176.300 -0.018 0.000 0.984 107 D CA 1.138 55.106 54.000 -0.053 0.000 0.826 107 D CB -0.164 40.609 40.800 -0.044 0.000 0.973 107 D HN 0.400 nan 8.370 nan 0.000 0.460 108 L N 0.057 121.273 121.223 -0.012 0.000 2.093 108 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 108 L C 2.533 179.455 176.870 0.088 0.000 1.085 108 L CA 0.595 55.462 54.840 0.046 0.000 0.755 108 L CB -0.327 41.771 42.059 0.065 0.000 0.904 108 L HN 0.170 nan 8.230 nan 0.000 0.435 109 I N -0.110 120.474 120.570 0.022 0.000 2.286 109 I HA -0.306 3.863 4.170 -0.001 0.000 0.248 109 I C 2.077 178.295 176.117 0.168 0.000 1.115 109 I CA 1.184 62.523 61.300 0.065 0.000 1.392 109 I CB -0.253 37.612 38.000 -0.225 0.000 1.065 109 I HN 0.263 nan 8.210 nan 0.000 0.418 110 D N 0.897 121.338 120.400 0.068 0.000 2.117 110 D HA -0.149 4.491 4.640 -0.001 0.000 0.198 110 D C 2.191 178.537 176.300 0.078 0.000 0.982 110 D CA 1.240 55.282 54.000 0.070 0.000 0.828 110 D CB -0.092 40.718 40.800 0.017 0.000 0.967 110 D HN 0.274 nan 8.370 nan 0.000 0.464 111 K N 0.103 120.540 120.400 0.062 0.000 2.148 111 K HA -0.042 4.277 4.320 -0.001 0.000 0.204 111 K C 2.051 178.671 176.600 0.032 0.000 1.050 111 K CA 0.812 57.125 56.287 0.043 0.000 0.942 111 K CB 0.082 32.604 32.500 0.037 0.000 0.724 111 K HN 0.223 nan 8.250 nan 0.000 0.446 112 Q N -1.293 118.540 119.800 0.056 0.000 2.391 112 Q HA 0.031 4.370 4.340 -0.001 0.000 0.211 112 Q C 0.594 176.415 176.000 -0.297 0.000 0.908 112 Q CA 0.668 56.414 55.803 -0.095 0.000 0.920 112 Q CB 0.512 29.206 28.738 -0.075 0.000 1.056 112 Q HN 0.358 nan 8.270 nan 0.000 0.523 113 Y N -1.482 118.881 120.300 0.105 0.000 2.527 113 Y HA 0.316 4.865 4.550 -0.001 0.000 0.247 113 Y C 1.448 177.399 175.900 0.084 0.000 1.138 113 Y CA 0.261 58.438 58.100 0.128 0.000 1.228 113 Y CB 1.459 40.059 38.460 0.233 0.000 1.252 113 Y HN 0.164 nan 8.280 nan 0.000 0.531 114 G N 0.674 109.573 108.800 0.165 0.000 2.498 114 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.229 114 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.229 114 G C 0.347 175.307 174.900 0.099 0.000 1.156 114 G CA 0.393 45.554 45.100 0.102 0.000 0.680 114 G HN 0.788 nan 8.290 nan 0.000 0.512 115 S N -1.745 114.038 115.700 0.138 0.000 2.615 115 S HA 0.578 5.047 4.470 -0.001 0.000 0.268 115 S C 0.186 174.873 174.600 0.145 0.000 1.146 115 S CA 0.390 58.655 58.200 0.107 0.000 0.818 115 S CB 0.730 63.968 63.200 0.063 0.000 1.111 115 S HN 1.343 nan 8.310 nan 0.000 0.465 116 F N 1.606 121.526 119.950 -0.050 0.000 2.234 116 F HA 0.076 4.602 4.527 -0.002 0.000 0.299 116 F C 1.638 177.412 175.800 -0.042 0.000 1.087 116 F CA 1.736 59.684 58.000 -0.085 0.000 1.340 116 F CB -0.436 38.439 39.000 -0.208 0.000 1.031 116 F HN 0.681 nan 8.300 nan 0.000 0.500 117 D N -0.023 120.262 120.400 -0.191 0.000 2.117 117 D HA -0.146 4.494 4.640 -0.001 0.000 0.198 117 D C 2.402 178.563 176.300 -0.231 0.000 0.982 117 D CA 0.721 54.544 54.000 -0.294 0.000 0.828 117 D CB -0.217 40.503 40.800 -0.134 0.000 0.967 117 D HN 0.200 nan 8.370 nan 0.000 0.464 118 R N 0.191 120.648 120.500 -0.073 0.000 2.066 118 R HA -0.091 4.249 4.340 -0.001 0.000 0.232 118 R C 2.291 178.594 176.300 0.004 0.000 1.131 118 R CA 0.448 56.550 56.100 0.004 0.000 0.955 118 R CB -0.972 29.394 30.300 0.110 0.000 0.851 118 R HN 0.230 nan 8.270 nan 0.000 0.432 119 F N 1.939 121.809 119.950 -0.134 0.000 2.091 119 F HA -0.260 4.266 4.527 -0.001 0.000 0.299 119 F C 2.333 177.991 175.800 -0.237 0.000 1.103 119 F CA 1.940 59.768 58.000 -0.287 0.000 1.228 119 F CB -0.206 38.558 39.000 -0.394 0.000 0.984 119 F HN -0.086 nan 8.300 nan 0.000 0.477 120 K N -0.079 119.999 120.400 -0.536 0.000 2.063 120 K HA -0.230 4.089 4.320 -0.001 0.000 0.208 120 K C 2.195 178.578 176.600 -0.362 0.000 1.048 120 K CA 1.943 57.775 56.287 -0.759 0.000 0.928 120 K CB -0.194 31.583 32.500 -1.206 0.000 0.713 120 K HN 0.461 nan 8.250 nan 0.000 0.442 121 Q N -0.485 119.153 119.800 -0.269 0.000 2.079 121 Q HA -0.118 4.221 4.340 -0.001 0.000 0.200 121 Q C 2.044 178.004 176.000 -0.067 0.000 0.974 121 Q CA 1.504 57.230 55.803 -0.128 0.000 0.840 121 Q CB 0.145 28.825 28.738 -0.097 0.000 0.898 121 Q HN 0.128 nan 8.270 nan 0.000 0.430 122 V N 0.219 120.089 119.914 -0.073 0.000 2.427 122 V HA -0.213 3.907 4.120 -0.001 0.000 0.248 122 V C 1.825 177.885 176.094 -0.057 0.000 1.051 122 V CA 1.500 63.787 62.300 -0.021 0.000 1.048 122 V CB -0.502 31.379 31.823 0.095 0.000 0.666 122 V HN 0.304 nan 8.190 nan 0.000 0.456 123 F N 1.055 120.809 119.950 -0.326 0.000 2.146 123 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 123 F C 2.576 178.348 175.800 -0.046 0.000 1.096 123 F CA 1.836 59.683 58.000 -0.255 0.000 1.275 123 F CB -0.142 38.595 39.000 -0.438 0.000 1.008 123 F HN 0.055 nan 8.300 nan 0.000 0.480 124 S N -0.294 115.533 115.700 0.211 0.000 2.368 124 S HA -0.224 4.246 4.470 -0.001 0.000 0.224 124 S C 1.956 176.539 174.600 -0.028 0.000 1.029 124 S CA 1.325 59.621 58.200 0.159 0.000 0.988 124 S CB -0.410 62.939 63.200 0.249 0.000 0.838 124 S HN 0.523 nan 8.310 nan 0.000 0.462 125 E N 0.933 121.109 120.200 -0.041 0.000 2.077 125 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 125 E C 1.946 178.481 176.600 -0.108 0.000 0.989 125 E CA 1.264 57.627 56.400 -0.062 0.000 0.800 125 E CB -0.027 29.649 29.700 -0.041 0.000 0.746 125 E HN 0.384 nan 8.360 nan 0.000 0.452 126 S N 0.383 115.987 115.700 -0.161 0.000 2.355 126 S HA -0.130 4.340 4.470 -0.001 0.000 0.222 126 S C 2.066 176.507 174.600 -0.264 0.000 1.031 126 S CA 0.936 59.011 58.200 -0.208 0.000 0.993 126 S CB -0.232 62.808 63.200 -0.266 0.000 0.859 126 S HN 0.466 nan 8.310 nan 0.000 0.453 127 A N 2.469 125.070 122.820 -0.365 0.000 1.940 127 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 127 A C 1.884 179.329 177.584 -0.233 0.000 1.176 127 A CA 1.387 53.209 52.037 -0.359 0.000 0.631 127 A CB -0.565 18.182 19.000 -0.423 0.000 0.814 127 A HN 0.437 nan 8.150 nan 0.000 0.446 128 N N 0.025 118.620 118.700 -0.174 0.000 2.457 128 N HA -0.087 4.653 4.740 -0.001 0.000 0.180 128 N C 1.764 177.205 175.510 -0.115 0.000 1.050 128 N CA 1.319 54.291 53.050 -0.130 0.000 0.906 128 N CB -0.057 38.375 38.487 -0.092 0.000 0.968 128 N HN 0.647 nan 8.380 nan 0.000 0.445 129 S N 0.047 115.674 115.700 -0.122 0.000 2.528 129 S HA 0.040 4.509 4.470 -0.001 0.000 0.219 129 S C 0.790 175.324 174.600 -0.110 0.000 0.985 129 S CA -0.372 57.767 58.200 -0.101 0.000 0.914 129 S CB -0.214 62.931 63.200 -0.091 0.000 0.776 129 S HN 0.154 nan 8.310 nan 0.000 0.526 130 L N 4.466 125.608 121.223 -0.136 0.000 2.615 130 L HA 0.301 4.641 4.340 -0.001 0.000 0.271 130 L C -2.448 174.344 176.870 -0.131 0.000 1.183 130 L CA -1.361 53.394 54.840 -0.142 0.000 0.933 130 L CB -0.116 41.840 42.059 -0.171 0.000 1.199 130 L HN 0.049 nan 8.230 nan 0.000 0.487 131 P HA 0.360 nan 4.420 nan 0.000 0.274 131 P C 0.293 177.507 177.300 -0.144 0.000 1.470 131 P CA 0.491 63.522 63.100 -0.115 0.000 1.001 131 P CB 0.366 32.007 31.700 -0.098 0.000 1.332 132 G N 2.758 111.468 108.800 -0.151 0.000 2.482 132 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.214 132 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.214 132 G C -0.615 174.112 174.900 -0.288 0.000 1.271 132 G CA -0.691 44.291 45.100 -0.196 0.000 0.944 132 G HN 0.448 nan 8.290 nan 0.000 0.568 133 S N 0.706 116.142 115.700 -0.440 0.000 2.545 133 S HA 0.701 5.171 4.470 -0.001 0.000 0.275 133 S C 0.813 174.958 174.600 -0.759 0.000 1.299 133 S CA 1.282 59.013 58.200 -0.781 0.000 1.048 133 S CB 0.831 63.263 63.200 -1.279 0.000 0.938 133 S HN 2.194 nan 8.310 nan 0.000 0.496 134 G N 1.782 110.184 108.800 -0.664 0.000 2.360 134 G HA2 0.405 4.365 3.960 -0.001 0.000 0.276 134 G HA3 0.405 4.365 3.960 -0.001 0.000 0.276 134 G C -2.483 172.280 174.900 -0.228 0.000 1.256 134 G CA -0.825 44.131 45.100 -0.240 0.000 0.890 134 G HN 0.581 nan 8.290 nan 0.000 0.486 135 W N -0.876 120.348 121.300 -0.127 0.000 3.029 135 W HA 0.715 5.374 4.660 -0.001 0.000 0.339 135 W C -0.449 175.932 176.519 -0.230 0.000 1.198 135 W CA -0.667 56.571 57.345 -0.180 0.000 1.148 135 W CB 1.866 31.229 29.460 -0.161 0.000 1.451 135 W HN 0.481 nan 8.180 nan 0.000 0.564 136 T N 1.951 116.486 114.554 -0.032 0.000 2.812 136 T HA 0.674 5.024 4.350 -0.001 0.000 0.282 136 T C -0.825 173.832 174.700 -0.072 0.000 0.990 136 T CA -0.481 61.500 62.100 -0.199 0.000 0.960 136 T CB 1.132 69.694 68.868 -0.509 0.000 0.948 136 T HN 0.194 nan 8.240 nan 0.000 0.438 137 V N 3.435 123.296 119.914 -0.089 0.000 2.960 137 V HA 0.676 4.795 4.120 -0.001 0.000 0.315 137 V C -0.905 175.174 176.094 -0.026 0.000 1.087 137 V CA -1.081 61.155 62.300 -0.107 0.000 0.982 137 V CB 2.217 33.767 31.823 -0.455 0.000 1.039 137 V HN 0.682 nan 8.190 nan 0.000 0.437 138 L N 2.675 123.910 121.223 0.020 0.000 2.342 138 L HA 0.651 4.990 4.340 -0.001 0.000 0.276 138 L C -1.205 175.666 176.870 0.002 0.000 0.997 138 L CA 0.045 54.988 54.840 0.171 0.000 0.838 138 L CB 0.934 43.218 42.059 0.375 0.000 1.224 138 L HN 0.553 nan 8.230 nan 0.000 0.416 139 Y N 3.586 124.007 120.300 0.203 0.000 2.519 139 Y HA 0.460 5.009 4.550 -0.001 0.000 0.324 139 Y C -0.864 175.144 175.900 0.179 0.000 1.214 139 Y CA -0.199 57.981 58.100 0.133 0.000 1.260 139 Y CB 1.152 39.654 38.460 0.072 0.000 1.311 139 Y HN 0.524 nan 8.280 nan 0.000 0.505 140 Y N 1.503 121.912 120.300 0.182 0.000 2.328 140 Y HA 0.351 4.900 4.550 -0.001 0.000 0.333 140 Y C -1.158 174.778 175.900 0.060 0.000 0.958 140 Y CA -1.786 56.374 58.100 0.101 0.000 1.167 140 Y CB 0.984 39.466 38.460 0.036 0.000 1.151 140 Y HN 0.578 nan 8.280 nan 0.000 0.470 141 D N 5.161 125.241 120.400 -0.534 0.000 2.380 141 D HA 0.112 4.751 4.640 -0.001 0.000 0.230 141 D C 0.660 176.512 176.300 -0.746 0.000 1.154 141 D CA -0.168 53.552 54.000 -0.466 0.000 0.859 141 D CB 0.554 41.224 40.800 -0.217 0.000 1.045 141 D HN 0.760 nan 8.370 nan 0.000 0.495 142 N N 3.554 121.906 118.700 -0.581 0.000 2.364 142 N HA -0.203 4.536 4.740 -0.001 0.000 0.183 142 N C 1.260 176.680 175.510 -0.150 0.000 1.022 142 N CA 0.466 53.324 53.050 -0.320 0.000 0.883 142 N CB 0.113 38.595 38.487 -0.009 0.000 0.965 142 N HN 0.620 nan 8.380 nan 0.000 0.438 143 E N 1.544 121.660 120.200 -0.140 0.000 2.028 143 E HA -0.131 4.219 4.350 -0.001 0.000 0.190 143 E C 1.819 178.381 176.600 -0.064 0.000 0.984 143 E CA 1.683 58.039 56.400 -0.073 0.000 0.800 143 E CB 0.114 29.776 29.700 -0.062 0.000 0.758 143 E HN 0.439 nan 8.360 nan 0.000 0.448 144 S N -1.543 114.104 115.700 -0.089 0.000 2.470 144 S HA 0.224 4.694 4.470 -0.001 0.000 0.222 144 S C 1.587 176.161 174.600 -0.044 0.000 1.024 144 S CA 0.609 58.778 58.200 -0.053 0.000 0.931 144 S CB 0.732 63.906 63.200 -0.044 0.000 0.791 144 S HN 0.554 nan 8.310 nan 0.000 0.513 145 G N 1.417 110.147 108.800 -0.116 0.000 2.175 145 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.244 145 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.244 145 G C -0.267 174.663 174.900 0.049 0.000 0.982 145 G CA -0.058 45.027 45.100 -0.026 0.000 0.641 145 G HN 0.525 nan 8.290 nan 0.000 0.527 146 N N 0.057 118.746 118.700 -0.017 0.000 2.530 146 N HA 0.501 5.241 4.740 -0.001 0.000 0.277 146 N C 0.314 175.919 175.510 0.158 0.000 1.168 146 N CA -0.220 52.877 53.050 0.078 0.000 0.979 146 N CB 1.009 39.528 38.487 0.053 0.000 1.141 146 N HN 0.237 nan 8.380 nan 0.000 0.459 147 L N 2.138 123.532 121.223 0.285 0.000 2.288 147 L HA 0.190 4.529 4.340 -0.001 0.000 0.283 147 L C 0.289 177.396 176.870 0.396 0.000 1.072 147 L CA -0.541 54.526 54.840 0.379 0.000 0.862 147 L CB 0.516 42.829 42.059 0.423 0.000 1.245 147 L HN 0.321 nan 8.230 nan 0.000 0.432 148 Q N 3.582 123.584 119.800 0.335 0.000 2.294 148 Q HA 0.410 4.749 4.340 -0.001 0.000 0.257 148 Q C -0.575 175.651 176.000 0.375 0.000 0.955 148 Q CA 0.020 56.021 55.803 0.331 0.000 0.936 148 Q CB 1.017 29.910 28.738 0.258 0.000 1.188 148 Q HN 0.472 nan 8.270 nan 0.000 0.420 149 I N 3.926 124.703 120.570 0.346 0.000 2.581 149 I HA 0.349 4.519 4.170 -0.001 0.000 0.288 149 I C -0.101 176.119 176.117 0.172 0.000 1.047 149 I CA -0.497 60.964 61.300 0.268 0.000 1.374 149 I CB 0.940 39.081 38.000 0.236 0.000 1.423 149 I HN 0.655 nan 8.210 nan 0.000 0.549 150 M N 4.981 124.630 119.600 0.081 0.000 2.414 150 M HA 0.278 4.757 4.480 -0.001 0.000 0.287 150 M C -1.073 175.203 176.300 -0.039 0.000 1.181 150 M CA -0.487 54.857 55.300 0.073 0.000 0.933 150 M CB 1.931 34.693 32.600 0.269 0.000 1.732 150 M HN 0.540 nan 8.290 nan 0.000 0.486 151 T N 1.462 115.979 114.554 -0.061 0.000 2.767 151 T HA 0.764 5.114 4.350 -0.001 0.000 0.288 151 T C -0.579 174.072 174.700 -0.081 0.000 0.963 151 T CA -0.750 61.288 62.100 -0.103 0.000 1.019 151 T CB 0.702 69.495 68.868 -0.125 0.000 0.923 151 T HN 0.499 nan 8.240 nan 0.000 0.468 152 V N 3.562 123.433 119.914 -0.072 0.000 2.394 152 V HA 0.336 4.456 4.120 -0.001 0.000 0.282 152 V C 0.285 176.330 176.094 -0.082 0.000 1.031 152 V CA -0.789 61.442 62.300 -0.115 0.000 0.881 152 V CB 1.269 32.987 31.823 -0.174 0.000 0.982 152 V HN 0.921 nan 8.190 nan 0.000 0.451 153 E N 4.884 124.989 120.200 -0.158 0.000 2.227 153 E HA 0.315 4.665 4.350 -0.001 0.000 0.282 153 E C 0.430 176.892 176.600 -0.230 0.000 1.015 153 E CA -0.114 56.169 56.400 -0.195 0.000 0.823 153 E CB 0.812 30.384 29.700 -0.214 0.000 1.081 153 E HN 0.705 nan 8.360 nan 0.000 0.396 154 N N 1.111 119.689 118.700 -0.204 0.000 1.324 154 N HA -0.256 4.483 4.740 -0.001 0.000 0.111 154 N C 0.146 175.791 175.510 0.224 0.000 0.839 154 N CA 1.204 54.211 53.050 -0.071 0.000 0.856 154 N CB -0.512 37.836 38.487 -0.232 0.000 0.936 154 N HN 0.666 nan 8.380 nan 0.000 0.657 155 H N -0.287 119.069 119.070 0.477 0.000 2.654 155 H HA 0.205 4.761 4.556 -0.001 0.000 0.264 155 H C 1.049 176.595 175.328 0.363 0.000 0.954 155 H CA 1.250 57.551 56.048 0.422 0.000 1.199 155 H CB -0.003 29.904 29.762 0.242 0.000 1.446 155 H HN 0.476 nan 8.280 nan 0.000 0.516 156 F N -1.619 118.507 119.950 0.294 0.000 2.729 156 F HA 0.488 5.014 4.527 -0.001 0.000 0.315 156 F C -0.024 175.853 175.800 0.128 0.000 1.102 156 F CA -0.697 57.456 58.000 0.255 0.000 1.204 156 F CB -0.101 39.050 39.000 0.251 0.000 1.052 156 F HN -0.233 nan 8.300 nan 0.000 0.551 157 M N 1.901 121.312 119.600 -0.314 0.000 2.268 157 M HA 0.354 4.833 4.480 -0.001 0.000 0.344 157 M C -0.164 176.006 176.300 -0.217 0.000 1.106 157 M CA -0.323 54.835 55.300 -0.236 0.000 1.010 157 M CB 1.216 33.615 32.600 -0.335 0.000 1.649 157 M HN 0.191 nan 8.290 nan 0.000 0.443 158 N N -0.470 118.163 118.700 -0.112 0.000 3.016 158 N HA -0.139 4.600 4.740 -0.001 0.000 0.223 158 N C -0.576 174.909 175.510 -0.041 0.000 0.922 158 N CA 0.541 53.543 53.050 -0.080 0.000 0.998 158 N CB -1.515 36.917 38.487 -0.092 0.000 1.064 158 N HN 0.693 nan 8.380 nan 0.000 0.566 159 H N 0.762 119.865 119.070 0.055 0.000 2.771 159 H HA 0.264 4.819 4.556 -0.001 0.000 0.364 159 H C 0.958 176.223 175.328 -0.106 0.000 1.133 159 H CA 0.387 56.462 56.048 0.045 0.000 1.423 159 H CB 0.724 30.512 29.762 0.043 0.000 1.425 159 H HN 0.137 nan 8.280 nan 0.000 0.606 160 I N 1.859 122.294 120.570 -0.224 0.000 2.312 160 I HA 0.177 4.347 4.170 -0.001 0.000 0.290 160 I C 0.588 176.546 176.117 -0.266 0.000 1.008 160 I CA -0.787 60.338 61.300 -0.291 0.000 1.226 160 I CB 1.134 38.859 38.000 -0.460 0.000 1.371 160 I HN 0.548 nan 8.210 nan 0.000 0.468 161 A N 5.346 128.089 122.820 -0.128 0.000 2.598 161 A HA -0.013 4.307 4.320 -0.001 0.000 0.239 161 A C 1.131 178.647 177.584 -0.115 0.000 1.032 161 A CA 0.627 52.608 52.037 -0.092 0.000 0.760 161 A CB -0.267 18.704 19.000 -0.048 0.000 0.946 161 A HN 0.990 nan 8.150 nan 0.000 0.512 162 E N -0.481 119.665 120.200 -0.091 0.000 3.912 162 E HA -0.240 4.110 4.350 -0.001 0.000 0.335 162 E C -0.265 176.283 176.600 -0.087 0.000 0.654 162 E CA 1.198 57.558 56.400 -0.066 0.000 1.177 162 E CB -1.829 27.849 29.700 -0.036 0.000 1.650 162 E HN 0.695 nan 8.360 nan 0.000 0.430 163 L N 2.990 124.114 121.223 -0.165 0.000 2.410 163 L HA 0.262 4.601 4.340 -0.001 0.000 0.273 163 L C -1.560 175.286 176.870 -0.040 0.000 1.152 163 L CA -1.573 53.172 54.840 -0.159 0.000 0.855 163 L CB -0.322 41.558 42.059 -0.299 0.000 1.129 163 L HN -0.110 nan 8.230 nan 0.000 0.463 164 P HA 0.124 nan 4.420 nan 0.000 0.278 164 P C -0.623 176.720 177.300 0.071 0.000 1.238 164 P CA -0.348 62.656 63.100 -0.159 0.000 0.794 164 P CB 1.334 32.549 31.700 -0.808 0.000 0.955 165 V N 4.631 124.576 119.914 0.051 0.000 2.461 165 V HA 0.050 4.169 4.120 -0.001 0.000 0.275 165 V C 1.583 177.688 176.094 0.018 0.000 1.047 165 V CA -0.009 62.294 62.300 0.005 0.000 0.955 165 V CB 0.752 32.537 31.823 -0.064 0.000 0.988 165 V HN 0.469 nan 8.190 nan 0.000 0.471 166 I N 4.270 124.865 120.570 0.042 0.000 3.039 166 I HA 0.278 4.447 4.170 -0.001 0.000 0.270 166 I C 0.212 176.375 176.117 0.075 0.000 1.150 166 I CA 1.021 62.369 61.300 0.080 0.000 1.448 166 I CB 0.295 38.370 38.000 0.125 0.000 1.197 166 I HN 0.419 nan 8.210 nan 0.000 0.450 167 L N 0.407 121.679 121.223 0.082 0.000 2.445 167 L HA 0.654 4.994 4.340 -0.001 0.000 0.262 167 L C -1.247 175.706 176.870 0.139 0.000 0.974 167 L CA -0.439 54.459 54.840 0.097 0.000 0.822 167 L CB 2.975 45.098 42.059 0.107 0.000 1.339 167 L HN 0.018 nan 8.230 nan 0.000 0.409 168 I N 3.845 124.536 120.570 0.202 0.000 2.775 168 I HA 0.671 4.841 4.170 -0.001 0.000 0.295 168 I C -1.685 174.522 176.117 0.150 0.000 1.287 168 I CA -0.575 60.826 61.300 0.168 0.000 1.029 168 I CB 2.272 40.303 38.000 0.053 0.000 1.282 168 I HN 0.379 nan 8.210 nan 0.000 0.426 169 V N 4.438 124.287 119.914 -0.109 0.000 2.588 169 V HA 0.436 4.556 4.120 -0.001 0.000 0.304 169 V C -0.647 175.238 176.094 -0.348 0.000 1.042 169 V CA -0.660 61.314 62.300 -0.543 0.000 0.877 169 V CB 1.599 32.724 31.823 -1.164 0.000 0.996 169 V HN 0.657 nan 8.190 nan 0.000 0.425 170 D N 2.966 122.956 120.400 -0.684 0.000 2.312 170 D HA 0.231 4.871 4.640 -0.001 0.000 0.252 170 D C 0.447 176.393 176.300 -0.589 0.000 1.150 170 D CA 0.085 53.383 54.000 -1.170 0.000 0.870 170 D CB 1.447 41.294 40.800 -1.589 0.000 1.153 170 D HN 0.730 nan 8.370 nan 0.000 0.457 171 E N 2.693 122.544 120.200 -0.582 0.000 2.624 171 E HA 0.076 4.426 4.350 -0.001 0.000 0.210 171 E C -0.268 176.178 176.600 -0.257 0.000 0.997 171 E CA -0.569 55.676 56.400 -0.258 0.000 0.999 171 E CB 0.346 29.906 29.700 -0.234 0.000 1.040 171 E HN 0.363 nan 8.360 nan 0.000 0.469 172 F N 1.675 121.205 119.950 -0.700 0.000 2.459 172 F HA 0.030 4.557 4.527 -0.001 0.000 0.346 172 F C 1.711 177.072 175.800 -0.732 0.000 1.128 172 F CA 0.305 57.870 58.000 -0.724 0.000 1.268 172 F CB 0.772 39.126 39.000 -1.078 0.000 1.161 172 F HN -0.007 nan 8.300 nan 0.000 0.583 173 E N 0.782 120.696 120.200 -0.478 0.000 2.160 173 E HA -0.260 4.090 4.350 -0.001 0.000 0.195 173 E C 1.985 178.171 176.600 -0.689 0.000 0.991 173 E CA 1.470 57.473 56.400 -0.662 0.000 0.810 173 E CB -0.305 29.170 29.700 -0.376 0.000 0.742 173 E HN 0.703 nan 8.360 nan 0.000 0.466 174 H N -0.831 118.011 119.070 -0.381 0.000 2.518 174 H HA 0.119 4.674 4.556 -0.001 0.000 0.289 174 H C 1.738 176.795 175.328 -0.452 0.000 1.051 174 H CA 0.799 56.628 56.048 -0.365 0.000 1.280 174 H CB 0.009 29.489 29.762 -0.470 0.000 1.380 174 H HN 0.123 nan 8.280 nan 0.000 0.566 175 A N 0.877 123.343 122.820 -0.591 0.000 2.119 175 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 175 A C 1.354 178.815 177.584 -0.205 0.000 1.153 175 A CA 0.998 52.842 52.037 -0.320 0.000 0.692 175 A CB -0.543 18.288 19.000 -0.283 0.000 0.799 175 A HN 0.774 nan 8.150 nan 0.000 0.458 176 Y N -7.814 112.316 120.300 -0.283 0.000 2.617 176 Y HA 0.319 4.869 4.550 -0.001 0.000 0.280 176 Y C 1.399 177.337 175.900 0.062 0.000 1.005 176 Y CA -0.677 57.320 58.100 -0.172 0.000 1.194 176 Y CB -0.358 37.688 38.460 -0.689 0.000 1.405 176 Y HN -0.018 nan 8.280 nan 0.000 0.580 177 Y N 1.903 121.944 120.300 -0.431 0.000 2.114 177 Y HA -0.261 4.288 4.550 -0.001 0.000 0.282 177 Y C 2.194 178.098 175.900 0.006 0.000 1.165 177 Y CA 2.641 60.638 58.100 -0.173 0.000 1.148 177 Y CB -0.245 38.064 38.460 -0.252 0.000 0.972 177 Y HN 0.232 nan 8.280 nan 0.000 0.504 178 L N -0.454 120.855 121.223 0.145 0.000 2.127 178 L HA -0.295 4.045 4.340 -0.001 0.000 0.211 178 L C 2.467 179.355 176.870 0.029 0.000 1.089 178 L CA 2.020 56.923 54.840 0.105 0.000 0.757 178 L CB -0.432 41.693 42.059 0.110 0.000 0.899 178 L HN 0.369 nan 8.230 nan 0.000 0.434 179 Q N -1.337 118.473 119.800 0.017 0.000 2.304 179 Q HA -0.078 4.262 4.340 -0.001 0.000 0.204 179 Q C 1.607 177.434 176.000 -0.288 0.000 0.936 179 Q CA 0.653 56.364 55.803 -0.153 0.000 0.878 179 Q CB 0.244 28.853 28.738 -0.216 0.000 0.983 179 Q HN 0.467 nan 8.270 nan 0.000 0.516 180 Y N 0.062 120.391 120.300 0.049 0.000 2.449 180 Y HA 0.287 4.836 4.550 -0.001 0.000 0.254 180 Y C 0.595 176.430 175.900 -0.108 0.000 1.140 180 Y CA -0.131 57.987 58.100 0.030 0.000 1.272 180 Y CB 0.659 39.191 38.460 0.120 0.000 1.114 180 Y HN 0.014 nan 8.280 nan 0.000 0.525 181 K N 0.314 120.576 120.400 -0.230 0.000 1.882 181 K HA -0.311 4.008 4.320 -0.001 0.000 0.199 181 K C 0.747 176.931 176.600 -0.694 0.000 1.562 181 K CA 1.632 57.422 56.287 -0.828 0.000 0.515 181 K CB -1.189 31.084 32.500 -0.378 0.000 0.682 181 K HN 0.423 nan 8.250 nan 0.000 0.843 182 N N 1.245 119.742 118.700 -0.338 0.000 2.515 182 N HA -0.043 4.697 4.740 -0.001 0.000 0.191 182 N C -0.125 175.418 175.510 0.055 0.000 1.182 182 N CA 0.771 53.835 53.050 0.023 0.000 0.879 182 N CB 0.230 38.775 38.487 0.096 0.000 0.984 182 N HN 0.231 nan 8.380 nan 0.000 0.453 183 K N 1.431 121.851 120.400 0.033 0.000 2.480 183 K HA 0.159 4.479 4.320 -0.001 0.000 0.241 183 K C 1.265 177.787 176.600 -0.129 0.000 1.261 183 K CA -0.267 56.027 56.287 0.012 0.000 1.193 183 K CB 0.029 32.584 32.500 0.092 0.000 1.598 183 K HN 0.072 nan 8.250 nan 0.000 0.278 184 R N 0.330 120.673 120.500 -0.263 0.000 2.105 184 R HA -0.132 4.207 4.340 -0.001 0.000 0.239 184 R C 1.640 177.735 176.300 -0.343 0.000 1.135 184 R CA 1.844 57.590 56.100 -0.590 0.000 0.967 184 R CB -0.142 29.905 30.300 -0.422 0.000 0.861 184 R HN 0.637 nan 8.270 nan 0.000 0.442 185 G N 0.330 109.017 108.800 -0.188 0.000 2.422 185 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 185 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 185 G C 0.791 175.626 174.900 -0.109 0.000 1.146 185 G CA 0.959 45.986 45.100 -0.122 0.000 0.769 185 G HN 0.336 nan 8.290 nan 0.000 0.547 186 D N -0.813 119.528 120.400 -0.099 0.000 2.144 186 D HA -0.114 4.525 4.640 -0.001 0.000 0.200 186 D C 1.912 178.049 176.300 -0.272 0.000 0.978 186 D CA 0.776 54.747 54.000 -0.050 0.000 0.833 186 D CB -0.318 40.562 40.800 0.133 0.000 0.961 186 D HN 0.394 nan 8.370 nan 0.000 0.470 187 Y N 1.236 121.070 120.300 -0.776 0.000 2.181 187 Y HA -0.121 4.429 4.550 -0.000 0.000 0.288 187 Y C 1.840 177.512 175.900 -0.381 0.000 1.146 187 Y CA 1.274 58.767 58.100 -1.011 0.000 1.164 187 Y CB -0.521 37.333 38.460 -1.010 0.000 0.982 187 Y HN -0.056 nan 8.280 nan 0.000 0.515 188 L N 0.366 121.268 121.223 -0.534 0.000 2.083 188 L HA -0.247 4.093 4.340 -0.001 0.000 0.209 188 L C 2.199 179.012 176.870 -0.095 0.000 1.083 188 L CA 1.378 55.948 54.840 -0.450 0.000 0.752 188 L CB -0.642 41.262 42.059 -0.259 0.000 0.899 188 L HN 0.270 nan 8.230 nan 0.000 0.433 189 N N 0.080 118.799 118.700 0.032 0.000 2.188 189 N HA -0.112 4.627 4.740 -0.001 0.000 0.184 189 N C 1.843 177.481 175.510 0.212 0.000 1.018 189 N CA 1.450 54.640 53.050 0.234 0.000 0.858 189 N CB -0.142 38.435 38.487 0.149 0.000 0.989 189 N HN 0.306 nan 8.380 nan 0.000 0.426 190 A N -0.179 122.705 122.820 0.106 0.000 1.897 190 A HA -0.122 4.198 4.320 -0.001 0.000 0.215 190 A C 2.115 179.734 177.584 0.059 0.000 1.181 190 A CA 1.013 53.162 52.037 0.187 0.000 0.620 190 A CB -1.142 18.073 19.000 0.358 0.000 0.821 190 A HN 0.526 nan 8.150 nan 0.000 0.443 191 W N -0.264 120.877 121.300 -0.265 0.000 2.325 191 W HA -0.241 4.418 4.660 -0.001 0.000 0.299 191 W C 1.648 177.995 176.519 -0.287 0.000 1.215 191 W CA 1.753 58.889 57.345 -0.348 0.000 1.244 191 W CB -0.558 28.514 29.460 -0.648 0.000 1.140 191 W HN 0.451 nan 8.180 nan 0.000 0.523 192 W N 0.836 121.955 121.300 -0.303 0.000 2.387 192 W HA -0.219 4.441 4.660 0.000 0.000 0.272 192 W C 2.090 178.339 176.519 -0.450 0.000 1.224 192 W CA 1.094 58.160 57.345 -0.465 0.000 1.210 192 W CB -0.677 28.711 29.460 -0.120 0.000 1.125 192 W HN -0.128 nan 8.180 nan 0.000 0.572 193 N N -0.042 118.487 118.700 -0.286 0.000 2.494 193 N HA -0.069 4.670 4.740 -0.001 0.000 0.182 193 N C 1.304 176.511 175.510 -0.505 0.000 1.076 193 N CA 1.531 54.293 53.050 -0.481 0.000 0.908 193 N CB 0.121 37.980 38.487 -1.046 0.000 0.967 193 N HN 0.220 nan 8.380 nan 0.000 0.449 194 V N -2.850 116.770 119.914 -0.491 0.000 3.380 194 V HA 0.290 4.410 4.120 -0.001 0.000 0.307 194 V C 0.633 176.460 176.094 -0.446 0.000 1.434 194 V CA -0.369 61.716 62.300 -0.359 0.000 1.075 194 V CB -0.059 31.648 31.823 -0.194 0.000 0.954 194 V HN -0.275 nan 8.190 nan 0.000 0.444 195 V N 3.089 122.588 119.914 -0.691 0.000 2.599 195 V HA 0.134 4.253 4.120 -0.001 0.000 0.300 195 V C 0.697 176.385 176.094 -0.676 0.000 1.034 195 V CA 0.544 62.313 62.300 -0.885 0.000 1.115 195 V CB 0.640 31.660 31.823 -1.339 0.000 0.934 195 V HN 0.634 nan 8.190 nan 0.000 0.485 196 N N 4.171 122.571 118.700 -0.501 0.000 2.719 196 N HA 0.150 4.889 4.740 -0.001 0.000 0.243 196 N C 0.508 175.860 175.510 -0.263 0.000 1.104 196 N CA -0.252 52.633 53.050 -0.275 0.000 0.981 196 N CB 0.178 38.599 38.487 -0.110 0.000 1.290 196 N HN 0.699 nan 8.380 nan 0.000 0.513 197 W N 1.293 122.542 121.300 -0.086 0.000 2.421 197 W HA -0.044 4.616 4.660 0.001 0.000 0.270 197 W C 1.592 178.069 176.519 -0.071 0.000 1.233 197 W CA -0.083 57.206 57.345 -0.094 0.000 1.226 197 W CB 0.383 29.756 29.460 -0.145 0.000 1.121 197 W HN 0.435 nan 8.180 nan 0.000 0.579 198 D N 0.088 120.567 120.400 0.132 0.000 2.123 198 D HA -0.186 4.453 4.640 -0.001 0.000 0.200 198 D C 1.426 177.761 176.300 0.059 0.000 0.976 198 D CA 1.788 55.834 54.000 0.078 0.000 0.831 198 D CB -0.362 40.467 40.800 0.048 0.000 0.974 198 D HN 0.240 nan 8.370 nan 0.000 0.469 199 D N 0.679 121.103 120.400 0.039 0.000 2.117 199 D HA -0.105 4.534 4.640 -0.001 0.000 0.197 199 D C 2.028 178.358 176.300 0.050 0.000 0.987 199 D CA 1.537 55.558 54.000 0.035 0.000 0.829 199 D CB 0.070 40.881 40.800 0.019 0.000 0.961 199 D HN 0.060 nan 8.370 nan 0.000 0.460 200 A N 0.179 123.032 122.820 0.055 0.000 1.902 200 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 200 A C 2.176 179.822 177.584 0.103 0.000 1.181 200 A CA 1.993 54.085 52.037 0.091 0.000 0.623 200 A CB -0.901 18.186 19.000 0.145 0.000 0.818 200 A HN 0.346 nan 8.150 nan 0.000 0.443 201 E N 0.113 120.375 120.200 0.105 0.000 2.110 201 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 201 E C 1.920 178.542 176.600 0.038 0.000 0.988 201 E CA 1.809 58.242 56.400 0.055 0.000 0.804 201 E CB -0.233 29.490 29.700 0.037 0.000 0.745 201 E HN 0.587 nan 8.360 nan 0.000 0.458 202 K N -0.280 120.147 120.400 0.046 0.000 2.097 202 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 202 K C 2.257 178.895 176.600 0.065 0.000 1.049 202 K CA 1.365 57.676 56.287 0.040 0.000 0.933 202 K CB 0.016 32.538 32.500 0.037 0.000 0.717 202 K HN 0.071 nan 8.250 nan 0.000 0.442 203 R N 0.183 120.741 120.500 0.098 0.000 2.075 203 R HA -0.115 4.224 4.340 -0.001 0.000 0.232 203 R C 2.313 178.759 176.300 0.244 0.000 1.126 203 R CA 0.997 57.205 56.100 0.180 0.000 0.963 203 R CB -0.420 29.972 30.300 0.154 0.000 0.858 203 R HN 0.121 nan 8.270 nan 0.000 0.435 204 L N 1.360 122.652 121.223 0.115 0.000 2.017 204 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 204 L C 2.133 179.011 176.870 0.015 0.000 1.073 204 L CA 1.794 56.645 54.840 0.018 0.000 0.745 204 L CB -0.407 41.597 42.059 -0.092 0.000 0.894 204 L HN 0.073 nan 8.230 nan 0.000 0.432 205 Q N 0.006 119.809 119.800 0.005 0.000 2.234 205 Q HA -0.267 4.072 4.340 -0.001 0.000 0.206 205 Q C 2.274 178.255 176.000 -0.031 0.000 0.980 205 Q CA 1.468 57.259 55.803 -0.021 0.000 0.869 205 Q CB -0.295 28.432 28.738 -0.019 0.000 0.912 205 Q HN 0.575 nan 8.270 nan 0.000 0.436 206 K N -0.544 119.838 120.400 -0.031 0.000 2.283 206 K HA -0.133 4.187 4.320 -0.001 0.000 0.202 206 K C 0.858 177.187 176.600 -0.452 0.000 1.048 206 K CA 0.958 57.092 56.287 -0.256 0.000 0.948 206 K CB 0.174 32.452 32.500 -0.370 0.000 0.742 206 K HN 0.217 nan 8.250 nan 0.000 0.458 207 Y N -0.562 119.746 120.300 0.014 0.000 2.453 207 Y HA 0.224 4.774 4.550 -0.001 0.000 0.247 207 Y C 0.218 176.167 175.900 0.082 0.000 1.124 207 Y CA -0.530 57.620 58.100 0.082 0.000 1.243 207 Y CB 0.442 39.022 38.460 0.200 0.000 1.213 207 Y HN -0.172 nan 8.280 nan 0.000 0.523 208 L N 2.268 123.539 121.223 0.080 0.000 2.462 208 L HA -0.002 4.338 4.340 -0.001 0.000 0.272 208 L C 0.126 177.039 176.870 0.072 0.000 1.166 208 L CA 0.275 55.138 54.840 0.039 0.000 0.880 208 L CB 0.202 42.232 42.059 -0.048 0.000 1.142 208 L HN 0.457 nan 8.230 nan 0.000 0.473 209 N N 2.444 121.210 118.700 0.110 0.000 2.735 209 N HA -0.193 4.546 4.740 -0.001 0.000 0.248 209 N C -0.631 174.920 175.510 0.068 0.000 1.083 209 N CA 1.088 54.187 53.050 0.081 0.000 0.703 209 N CB -0.752 37.763 38.487 0.047 0.000 1.005 209 N HN 0.633 nan 8.380 nan 0.000 0.550 210 K N 0.000 120.458 120.400 0.096 0.000 2.780 210 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 210 K CA 0.000 56.329 56.287 0.070 0.000 0.838 210 K CB 0.000 32.520 32.500 0.033 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543