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 2rcv_1_C DATA FIRST_RESID 2 DATA SEQUENCE AYELPELPYA YDALEPHIDK ETMTIHHTKH HNTYVTNLNK AVEGNTALAN DATA SEQUENCE KSVEELVADL DSVPENIRTA VRNNGGGHAN HKLFWTLLSP NGGGEPTGAL DATA SEQUENCE AEEINSVFGS FDKFKEQFAA AAAGRFGSGW AWLVVNNGKL EITSTPNQDS DATA SEQUENCE PLSEGKTPIL GLDVWEHAYY LNYQNRRPDY ISAFWNVVNW DEVARLYSER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.448 177.584 -0.226 0.000 1.274 2 A CA 0.000 51.908 52.037 -0.215 0.000 0.836 2 A CB 0.000 18.805 19.000 -0.325 0.000 0.831 3 Y N 2.048 122.366 120.300 0.030 0.000 2.397 3 Y HA 0.496 5.044 4.550 -0.003 0.000 0.335 3 Y C 0.844 176.730 175.900 -0.025 0.000 1.213 3 Y CA 0.625 58.752 58.100 0.045 0.000 1.391 3 Y CB 0.434 38.929 38.460 0.058 0.000 1.293 3 Y HN 0.305 nan 8.280 nan 0.000 0.557 4 E N 1.461 121.752 120.200 0.152 0.000 2.336 4 E HA 0.356 4.704 4.350 -0.003 0.000 0.267 4 E C -1.635 174.971 176.600 0.010 0.000 0.906 4 E CA -1.411 55.014 56.400 0.041 0.000 0.781 4 E CB 2.467 32.195 29.700 0.046 0.000 1.261 4 E HN 0.376 nan 8.360 nan 0.000 0.436 5 L N 3.983 125.160 121.223 -0.077 0.000 2.361 5 L HA 0.257 4.595 4.340 -0.003 0.000 0.278 5 L C -2.169 174.709 176.870 0.013 0.000 1.113 5 L CA -1.049 53.698 54.840 -0.156 0.000 0.849 5 L CB 0.182 42.075 42.059 -0.276 0.000 1.155 5 L HN 0.323 nan 8.230 nan 0.000 0.452 6 P HA 0.162 nan 4.420 nan 0.000 0.274 6 P C -1.085 176.336 177.300 0.201 0.000 1.237 6 P CA -0.418 62.804 63.100 0.204 0.000 0.793 6 P CB 0.760 32.649 31.700 0.315 0.000 0.977 7 E N 0.530 120.772 120.200 0.071 0.000 2.283 7 E HA 0.330 4.678 4.350 -0.003 0.000 0.271 7 E C -0.140 176.301 176.600 -0.265 0.000 1.031 7 E CA -0.871 55.495 56.400 -0.058 0.000 0.868 7 E CB 0.748 30.407 29.700 -0.068 0.000 1.094 7 E HN 0.361 nan 8.360 nan 0.000 0.401 8 L N 3.139 123.999 121.223 -0.605 0.000 2.416 8 L HA 0.105 4.443 4.340 -0.003 0.000 0.272 8 L C -1.595 174.836 176.870 -0.732 0.000 1.161 8 L CA -1.429 52.885 54.840 -0.877 0.000 0.845 8 L CB 0.274 41.584 42.059 -1.248 0.000 1.119 8 L HN 0.370 nan 8.230 nan 0.000 0.464 9 P HA 0.008 nan 4.420 nan 0.000 0.247 9 P C -1.365 175.702 177.300 -0.389 0.000 1.225 9 P CA 0.648 63.471 63.100 -0.461 0.000 0.768 9 P CB 0.008 31.566 31.700 -0.235 0.000 1.020 10 Y N -4.295 115.904 120.300 -0.168 0.000 2.750 10 Y HA 0.708 5.256 4.550 -0.003 0.000 0.335 10 Y C -0.522 175.240 175.900 -0.231 0.000 1.252 10 Y CA -2.895 55.116 58.100 -0.149 0.000 1.064 10 Y CB 0.029 38.428 38.460 -0.100 0.000 1.321 10 Y HN -0.244 nan 8.280 nan 0.000 0.451 11 A N 0.150 123.022 122.820 0.087 0.000 2.406 11 A HA 0.297 4.615 4.320 -0.003 0.000 0.243 11 A C -0.066 177.544 177.584 0.043 0.000 1.082 11 A CA -0.256 51.786 52.037 0.007 0.000 0.786 11 A CB -0.326 18.713 19.000 0.066 0.000 1.029 11 A HN 0.871 nan 8.150 nan 0.000 0.495 12 Y N 0.036 120.370 120.300 0.057 0.000 2.333 12 Y HA -0.169 4.380 4.550 -0.002 0.000 0.290 12 Y C 1.624 177.572 175.900 0.081 0.000 1.144 12 Y CA 1.843 59.978 58.100 0.058 0.000 1.228 12 Y CB 0.108 38.582 38.460 0.023 0.000 0.985 12 Y HN 0.773 nan 8.280 nan 0.000 0.542 13 D N -1.234 119.286 120.400 0.199 0.000 2.368 13 D HA 0.143 4.781 4.640 -0.003 0.000 0.218 13 D C 1.505 177.851 176.300 0.077 0.000 1.112 13 D CA 0.530 54.606 54.000 0.127 0.000 0.834 13 D CB -0.276 40.582 40.800 0.097 0.000 0.953 13 D HN 0.180 nan 8.370 nan 0.000 0.505 14 A N 0.376 123.237 122.820 0.068 0.000 2.119 14 A HA 0.082 4.400 4.320 -0.003 0.000 0.217 14 A C 1.920 179.476 177.584 -0.047 0.000 1.153 14 A CA 0.469 52.509 52.037 0.006 0.000 0.692 14 A CB -0.429 18.576 19.000 0.007 0.000 0.799 14 A HN 0.343 nan 8.150 nan 0.000 0.458 15 L N -0.050 121.155 121.223 -0.030 0.000 2.700 15 L HA 0.164 4.503 4.340 -0.003 0.000 0.234 15 L C 0.033 176.958 176.870 0.092 0.000 1.156 15 L CA -0.293 54.558 54.840 0.020 0.000 0.946 15 L CB -0.152 41.909 42.059 0.004 0.000 1.216 15 L HN 0.331 nan 8.230 nan 0.000 0.493 16 E N 2.194 122.411 120.200 0.028 0.000 2.390 16 E HA 0.071 4.419 4.350 -0.003 0.000 0.261 16 E C -1.406 175.073 176.600 -0.200 0.000 1.076 16 E CA -1.347 55.029 56.400 -0.039 0.000 0.905 16 E CB 0.840 30.531 29.700 -0.014 0.000 0.984 16 E HN 0.001 nan 8.360 nan 0.000 0.427 17 P HA -0.016 nan 4.420 nan 0.000 0.255 17 P C 0.452 177.673 177.300 -0.131 0.000 1.248 17 P CA 0.530 63.507 63.100 -0.206 0.000 0.807 17 P CB 0.311 31.906 31.700 -0.175 0.000 1.150 18 H N 0.921 120.078 119.070 0.145 0.000 2.319 18 H HA 0.059 4.613 4.556 -0.003 0.000 0.299 18 H C 1.078 176.612 175.328 0.343 0.000 1.092 18 H CA 0.964 57.155 56.048 0.237 0.000 1.302 18 H CB -0.097 29.761 29.762 0.159 0.000 1.373 18 H HN 0.241 nan 8.280 nan 0.000 0.497 19 I N 3.088 123.869 120.570 0.352 0.000 2.478 19 I HA 0.052 4.221 4.170 -0.003 0.000 0.287 19 I C -0.319 175.935 176.117 0.228 0.000 1.042 19 I CA -0.974 60.544 61.300 0.362 0.000 1.067 19 I CB 2.238 40.480 38.000 0.404 0.000 1.233 19 I HN 0.086 nan 8.210 nan 0.000 0.431 20 D N 6.340 126.851 120.400 0.185 0.000 2.382 20 D HA -0.023 4.615 4.640 -0.003 0.000 0.240 20 D C 0.658 177.048 176.300 0.151 0.000 1.146 20 D CA -0.345 53.725 54.000 0.118 0.000 0.897 20 D CB 1.781 42.620 40.800 0.065 0.000 1.197 20 D HN 0.572 nan 8.370 nan 0.000 0.432 21 K N 0.983 121.454 120.400 0.118 0.000 2.057 21 K HA -0.252 4.067 4.320 -0.003 0.000 0.207 21 K C 1.862 178.531 176.600 0.115 0.000 1.049 21 K CA 1.467 57.837 56.287 0.137 0.000 0.931 21 K CB -0.038 32.520 32.500 0.097 0.000 0.714 21 K HN 0.611 nan 8.250 nan 0.000 0.440 22 E N -0.295 119.950 120.200 0.075 0.000 2.058 22 E HA -0.182 4.167 4.350 -0.003 0.000 0.194 22 E C 1.644 178.305 176.600 0.102 0.000 0.997 22 E CA 1.957 58.388 56.400 0.053 0.000 0.801 22 E CB -0.028 29.694 29.700 0.036 0.000 0.746 22 E HN 0.288 nan 8.360 nan 0.000 0.450 23 T N 1.055 115.700 114.554 0.151 0.000 2.708 23 T HA -0.168 4.181 4.350 -0.003 0.000 0.266 23 T C 1.802 176.704 174.700 0.337 0.000 1.037 23 T CA 1.532 63.764 62.100 0.221 0.000 1.146 23 T CB -0.103 68.906 68.868 0.235 0.000 0.865 23 T HN 0.184 nan 8.240 nan 0.000 0.435 24 M N 1.231 121.042 119.600 0.351 0.000 2.108 24 M HA -0.088 4.390 4.480 -0.003 0.000 0.261 24 M C 2.525 179.072 176.300 0.412 0.000 1.066 24 M CA 1.577 57.135 55.300 0.430 0.000 1.107 24 M CB -1.833 31.012 32.600 0.408 0.000 1.356 24 M HN 0.256 nan 8.290 nan 0.000 0.406 25 T N 1.250 115.919 114.554 0.193 0.000 2.708 25 T HA -0.080 4.268 4.350 -0.003 0.000 0.266 25 T C 1.972 176.698 174.700 0.043 0.000 1.037 25 T CA 1.353 63.371 62.100 -0.136 0.000 1.146 25 T CB -0.258 68.425 68.868 -0.308 0.000 0.865 25 T HN 0.311 nan 8.240 nan 0.000 0.435 26 I N -0.036 120.598 120.570 0.107 0.000 2.252 26 I HA -0.149 4.019 4.170 -0.003 0.000 0.245 26 I C 2.478 178.756 176.117 0.267 0.000 1.102 26 I CA 1.340 62.702 61.300 0.104 0.000 1.385 26 I CB -0.479 37.571 38.000 0.085 0.000 1.064 26 I HN 0.388 nan 8.210 nan 0.000 0.414 27 H N -0.224 119.046 119.070 0.333 0.000 2.319 27 H HA -0.264 4.291 4.556 -0.002 0.000 0.299 27 H C 2.452 178.113 175.328 0.554 0.000 1.092 27 H CA 1.914 58.262 56.048 0.499 0.000 1.302 27 H CB 0.115 30.277 29.762 0.665 0.000 1.373 27 H HN 0.375 nan 8.280 nan 0.000 0.497 28 H N -0.593 118.733 119.070 0.426 0.000 2.294 28 H HA -0.086 4.468 4.556 -0.003 0.000 0.306 28 H C 2.313 177.749 175.328 0.180 0.000 1.065 28 H CA 1.796 58.004 56.048 0.266 0.000 1.343 28 H CB 0.021 29.763 29.762 -0.034 0.000 1.396 28 H HN 0.493 nan 8.280 nan 0.000 0.506 29 T N -1.325 113.269 114.554 0.066 0.000 3.055 29 T HA 0.018 4.367 4.350 -0.003 0.000 0.265 29 T C 1.535 176.165 174.700 -0.115 0.000 1.111 29 T CA 0.476 62.523 62.100 -0.088 0.000 1.118 29 T CB 0.251 69.090 68.868 -0.049 0.000 0.909 29 T HN 0.125 nan 8.240 nan 0.000 0.501 30 K N 0.050 120.388 120.400 -0.103 0.000 2.313 30 K HA 0.247 4.566 4.320 -0.003 0.000 0.215 30 K C 2.335 178.756 176.600 -0.298 0.000 1.109 30 K CA 0.565 56.714 56.287 -0.229 0.000 0.895 30 K CB -0.749 31.557 32.500 -0.323 0.000 1.234 30 K HN 0.338 nan 8.250 nan 0.000 0.463 31 H N 0.723 119.698 119.070 -0.158 0.000 2.270 31 H HA -0.110 4.444 4.556 -0.003 0.000 0.299 31 H C 2.224 177.323 175.328 -0.381 0.000 1.077 31 H CA 1.879 57.718 56.048 -0.348 0.000 1.294 31 H CB -0.365 29.186 29.762 -0.351 0.000 1.371 31 H HN 0.435 nan 8.280 nan 0.000 0.491 32 H N 0.573 119.615 119.070 -0.047 0.000 2.353 32 H HA -0.108 4.447 4.556 -0.003 0.000 0.300 32 H C 2.420 177.727 175.328 -0.034 0.000 1.090 32 H CA 0.822 56.891 56.048 0.036 0.000 1.327 32 H CB 0.209 30.157 29.762 0.310 0.000 1.383 32 H HN 0.292 nan 8.280 nan 0.000 0.508 33 N N -0.388 118.278 118.700 -0.057 0.000 2.104 33 N HA -0.156 4.583 4.740 -0.003 0.000 0.190 33 N C 1.512 176.950 175.510 -0.121 0.000 1.024 33 N CA 1.775 54.730 53.050 -0.157 0.000 0.853 33 N CB -0.050 38.327 38.487 -0.184 0.000 1.008 33 N HN 0.321 nan 8.380 nan 0.000 0.424 34 T N 0.129 114.574 114.554 -0.182 0.000 2.746 34 T HA -0.125 4.223 4.350 -0.003 0.000 0.267 34 T C 1.384 176.015 174.700 -0.114 0.000 1.039 34 T CA 1.139 63.119 62.100 -0.201 0.000 1.142 34 T CB -0.363 68.312 68.868 -0.322 0.000 0.866 34 T HN 0.310 nan 8.240 nan 0.000 0.444 35 Y N 0.983 121.289 120.300 0.011 0.000 2.181 35 Y HA -0.075 4.474 4.550 -0.002 0.000 0.288 35 Y C 2.554 178.453 175.900 -0.003 0.000 1.146 35 Y CA -0.115 58.002 58.100 0.029 0.000 1.164 35 Y CB -1.174 37.326 38.460 0.066 0.000 0.982 35 Y HN 0.028 nan 8.280 nan 0.000 0.515 36 V N -0.836 119.137 119.914 0.098 0.000 2.358 36 V HA -0.287 3.831 4.120 -0.003 0.000 0.246 36 V C 2.215 178.300 176.094 -0.015 0.000 1.047 36 V CA 2.356 64.607 62.300 -0.081 0.000 1.035 36 V CB -1.110 30.581 31.823 -0.221 0.000 0.658 36 V HN 0.417 nan 8.190 nan 0.000 0.452 37 T N 0.501 115.046 114.554 -0.016 0.000 2.708 37 T HA -0.174 4.175 4.350 -0.003 0.000 0.266 37 T C 1.817 176.533 174.700 0.026 0.000 1.037 37 T CA 1.760 63.856 62.100 -0.005 0.000 1.146 37 T CB -0.366 68.484 68.868 -0.029 0.000 0.865 37 T HN 0.425 nan 8.240 nan 0.000 0.435 38 N N 1.061 119.787 118.700 0.043 0.000 2.270 38 N HA 0.020 4.758 4.740 -0.003 0.000 0.181 38 N C 1.708 177.264 175.510 0.077 0.000 1.016 38 N CA 0.437 53.525 53.050 0.064 0.000 0.870 38 N CB -0.564 37.975 38.487 0.087 0.000 0.979 38 N HN 0.220 nan 8.380 nan 0.000 0.431 39 L N 1.589 122.862 121.223 0.084 0.000 2.017 39 L HA -0.033 4.305 4.340 -0.003 0.000 0.208 39 L C 1.533 178.478 176.870 0.125 0.000 1.073 39 L CA 1.676 56.562 54.840 0.076 0.000 0.745 39 L CB -0.781 41.288 42.059 0.016 0.000 0.894 39 L HN 0.052 nan 8.230 nan 0.000 0.432 40 N N 0.088 118.872 118.700 0.139 0.000 2.166 40 N HA -0.181 4.557 4.740 -0.003 0.000 0.186 40 N C 1.753 177.320 175.510 0.094 0.000 1.019 40 N CA 1.413 54.553 53.050 0.151 0.000 0.856 40 N CB -0.172 38.378 38.487 0.105 0.000 0.993 40 N HN 0.480 nan 8.380 nan 0.000 0.426 41 K N 0.650 121.091 120.400 0.069 0.000 2.097 41 K HA 0.055 4.373 4.320 -0.003 0.000 0.205 41 K C 2.024 178.658 176.600 0.056 0.000 1.050 41 K CA 1.018 57.335 56.287 0.051 0.000 0.938 41 K CB -0.025 32.499 32.500 0.039 0.000 0.718 41 K HN 0.107 nan 8.250 nan 0.000 0.442 42 A N 1.233 124.093 122.820 0.067 0.000 1.898 42 A HA -0.096 4.222 4.320 -0.003 0.000 0.216 42 A C 2.173 179.799 177.584 0.070 0.000 1.181 42 A CA 1.559 53.634 52.037 0.064 0.000 0.620 42 A CB -0.468 18.571 19.000 0.065 0.000 0.819 42 A HN 0.205 nan 8.150 nan 0.000 0.442 43 V N -1.556 118.416 119.914 0.096 0.000 3.649 43 V HA 0.159 4.278 4.120 -0.003 0.000 0.275 43 V C 0.574 176.714 176.094 0.076 0.000 1.281 43 V CA 0.412 62.775 62.300 0.104 0.000 1.143 43 V CB -1.107 30.823 31.823 0.179 0.000 0.892 43 V HN 0.517 nan 8.190 nan 0.000 0.441 44 E N 1.294 121.531 120.200 0.061 0.000 2.480 44 E HA 0.359 4.708 4.350 -0.003 0.000 0.258 44 E C 1.361 177.980 176.600 0.031 0.000 0.984 44 E CA 0.944 57.368 56.400 0.040 0.000 0.930 44 E CB 0.017 29.737 29.700 0.034 0.000 0.936 44 E HN 0.741 nan 8.360 nan 0.000 0.466 45 G N 4.217 113.030 108.800 0.022 0.000 2.195 45 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.246 45 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.246 45 G C 0.131 175.043 174.900 0.020 0.000 0.984 45 G CA 0.154 45.265 45.100 0.018 0.000 0.633 45 G HN 0.605 nan 8.290 nan 0.000 0.525 46 N N 0.861 119.578 118.700 0.027 0.000 2.621 46 N HA 0.420 5.159 4.740 -0.003 0.000 0.237 46 N C 1.375 176.901 175.510 0.026 0.000 0.997 46 N CA 0.474 53.542 53.050 0.029 0.000 0.918 46 N CB 0.878 39.390 38.487 0.041 0.000 1.122 46 N HN 0.085 nan 8.380 nan 0.000 0.510 47 T N 1.328 115.892 114.554 0.016 0.000 2.821 47 T HA -0.084 4.265 4.350 -0.003 0.000 0.267 47 T C 1.866 176.574 174.700 0.014 0.000 1.046 47 T CA 1.461 63.566 62.100 0.008 0.000 1.139 47 T CB 0.053 68.923 68.868 0.003 0.000 0.871 47 T HN 0.603 nan 8.240 nan 0.000 0.454 48 A N 1.538 124.370 122.820 0.020 0.000 1.883 48 A HA -0.039 4.280 4.320 -0.003 0.000 0.217 48 A C 2.269 179.876 177.584 0.038 0.000 1.186 48 A CA 1.367 53.418 52.037 0.024 0.000 0.624 48 A CB -0.828 18.186 19.000 0.023 0.000 0.822 48 A HN 0.495 nan 8.150 nan 0.000 0.444 49 L N -1.240 120.015 121.223 0.053 0.000 2.179 49 L HA -0.041 4.297 4.340 -0.003 0.000 0.208 49 L C 3.018 179.962 176.870 0.122 0.000 1.096 49 L CA 0.725 55.618 54.840 0.088 0.000 0.779 49 L CB -0.589 41.526 42.059 0.094 0.000 0.922 49 L HN 0.421 nan 8.230 nan 0.000 0.443 50 A N 0.627 123.488 122.820 0.069 0.000 1.933 50 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 50 A C 1.928 179.470 177.584 -0.069 0.000 1.175 50 A CA 1.679 53.712 52.037 -0.007 0.000 0.628 50 A CB -0.490 18.487 19.000 -0.038 0.000 0.814 50 A HN 0.436 nan 8.150 nan 0.000 0.444 51 N N 0.266 118.955 118.700 -0.018 0.000 2.515 51 N HA -0.009 4.729 4.740 -0.003 0.000 0.185 51 N C 0.026 175.549 175.510 0.020 0.000 1.109 51 N CA 0.551 53.590 53.050 -0.019 0.000 0.903 51 N CB 0.003 38.486 38.487 -0.007 0.000 0.969 51 N HN 0.549 nan 8.380 nan 0.000 0.450 52 K N 1.094 121.538 120.400 0.073 0.000 2.144 52 K HA 0.184 4.503 4.320 -0.003 0.000 0.270 52 K C 0.589 177.307 176.600 0.197 0.000 1.005 52 K CA -0.383 55.969 56.287 0.109 0.000 0.932 52 K CB 1.079 33.644 32.500 0.109 0.000 1.021 52 K HN 0.008 nan 8.250 nan 0.000 0.462 53 S N 0.460 116.253 115.700 0.154 0.000 2.593 53 S HA -0.019 4.450 4.470 -0.003 0.000 0.269 53 S C 1.257 175.977 174.600 0.199 0.000 1.334 53 S CA -0.806 57.515 58.200 0.203 0.000 1.015 53 S CB 1.352 64.611 63.200 0.098 0.000 0.912 53 S HN 0.470 nan 8.310 nan 0.000 0.541 54 V N 1.489 121.499 119.914 0.161 0.000 2.469 54 V HA -0.169 3.949 4.120 -0.003 0.000 0.251 54 V C 2.209 178.246 176.094 -0.096 0.000 1.064 54 V CA 2.516 64.753 62.300 -0.105 0.000 1.066 54 V CB -1.130 30.526 31.823 -0.279 0.000 0.667 54 V HN 0.954 nan 8.190 nan 0.000 0.461 55 E N 0.240 120.399 120.200 -0.069 0.000 2.072 55 E HA -0.189 4.160 4.350 -0.003 0.000 0.191 55 E C 2.162 178.729 176.600 -0.056 0.000 0.985 55 E CA 1.754 58.104 56.400 -0.083 0.000 0.801 55 E CB -0.229 29.428 29.700 -0.071 0.000 0.750 55 E HN 0.756 nan 8.360 nan 0.000 0.452 56 E N 0.067 120.258 120.200 -0.016 0.000 2.150 56 E HA -0.144 4.205 4.350 -0.003 0.000 0.193 56 E C 1.950 178.548 176.600 -0.004 0.000 0.985 56 E CA 0.446 56.843 56.400 -0.005 0.000 0.814 56 E CB -0.054 29.657 29.700 0.019 0.000 0.752 56 E HN 0.101 nan 8.360 nan 0.000 0.466 57 L N 1.148 122.375 121.223 0.007 0.000 1.994 57 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 57 L C 2.432 179.285 176.870 -0.028 0.000 1.071 57 L CA 1.529 56.373 54.840 0.007 0.000 0.745 57 L CB -0.439 41.628 42.059 0.012 0.000 0.892 57 L HN 0.118 nan 8.230 nan 0.000 0.431 58 V N -2.780 117.097 119.914 -0.063 0.000 2.809 58 V HA -0.005 4.114 4.120 -0.003 0.000 0.256 58 V C 2.435 178.484 176.094 -0.075 0.000 1.080 58 V CA 1.162 63.415 62.300 -0.079 0.000 1.102 58 V CB -1.739 30.012 31.823 -0.120 0.000 0.705 58 V HN 0.417 nan 8.190 nan 0.000 0.475 59 A N 0.603 123.382 122.820 -0.067 0.000 1.972 59 A HA -0.132 4.186 4.320 -0.003 0.000 0.219 59 A C 1.414 178.972 177.584 -0.044 0.000 1.169 59 A CA 1.824 53.823 52.037 -0.063 0.000 0.635 59 A CB -0.461 18.507 19.000 -0.054 0.000 0.810 59 A HN 0.679 nan 8.150 nan 0.000 0.446 60 D N -1.122 119.261 120.400 -0.030 0.000 2.400 60 D HA 0.422 5.060 4.640 -0.003 0.000 0.272 60 D C 0.452 176.745 176.300 -0.011 0.000 1.220 60 D CA -0.298 53.691 54.000 -0.018 0.000 0.897 60 D CB 0.024 40.818 40.800 -0.010 0.000 1.134 60 D HN 0.137 nan 8.370 nan 0.000 0.507 61 L N 1.240 122.454 121.223 -0.015 0.000 2.551 61 L HA 0.029 4.367 4.340 -0.003 0.000 0.228 61 L C 1.309 178.180 176.870 0.001 0.000 1.153 61 L CA 0.523 55.358 54.840 -0.007 0.000 0.851 61 L CB 0.021 42.074 42.059 -0.010 0.000 0.959 61 L HN 0.381 nan 8.230 nan 0.000 0.451 62 D N -0.366 120.034 120.400 -0.001 0.000 2.194 62 D HA -0.112 4.527 4.640 -0.003 0.000 0.204 62 D C 2.246 178.550 176.300 0.006 0.000 0.964 62 D CA 1.613 55.614 54.000 0.003 0.000 0.846 62 D CB 0.205 41.005 40.800 0.001 0.000 0.962 62 D HN 0.363 nan 8.370 nan 0.000 0.490 63 S N 0.140 115.844 115.700 0.007 0.000 2.561 63 S HA 0.001 4.470 4.470 -0.003 0.000 0.225 63 S C 0.986 175.595 174.600 0.016 0.000 0.977 63 S CA -0.159 58.047 58.200 0.011 0.000 0.926 63 S CB -0.123 63.084 63.200 0.011 0.000 0.769 63 S HN -0.119 nan 8.310 nan 0.000 0.533 64 V N 3.825 123.749 119.914 0.016 0.000 2.488 64 V HA 0.310 4.428 4.120 -0.003 0.000 0.277 64 V C -2.278 173.828 176.094 0.020 0.000 1.046 64 V CA -2.017 60.295 62.300 0.021 0.000 0.986 64 V CB 0.476 32.312 31.823 0.021 0.000 0.989 64 V HN 0.192 nan 8.190 nan 0.000 0.475 65 P HA -0.018 nan 4.420 nan 0.000 0.262 65 P C 0.894 178.207 177.300 0.021 0.000 1.182 65 P CA 0.199 63.311 63.100 0.021 0.000 0.761 65 P CB 0.499 32.212 31.700 0.023 0.000 0.795 66 E N 3.208 123.419 120.200 0.019 0.000 2.273 66 E HA -0.229 4.120 4.350 -0.003 0.000 0.198 66 E C 1.317 177.930 176.600 0.021 0.000 1.002 66 E CA 1.055 57.467 56.400 0.019 0.000 0.828 66 E CB -0.191 29.519 29.700 0.016 0.000 0.747 66 E HN 0.506 nan 8.360 nan 0.000 0.491 67 N N 0.652 119.365 118.700 0.022 0.000 2.457 67 N HA -0.124 4.614 4.740 -0.003 0.000 0.180 67 N C 1.772 177.298 175.510 0.028 0.000 1.050 67 N CA 0.947 54.011 53.050 0.023 0.000 0.906 67 N CB -0.183 38.317 38.487 0.022 0.000 0.968 67 N HN 0.389 nan 8.380 nan 0.000 0.445 68 I N -4.433 116.155 120.570 0.030 0.000 4.310 68 I HA 0.356 4.525 4.170 -0.003 0.000 0.328 68 I C 1.905 178.043 176.117 0.035 0.000 1.406 68 I CA -0.643 60.678 61.300 0.035 0.000 1.174 68 I CB 0.283 38.306 38.000 0.039 0.000 1.279 68 I HN -0.194 nan 8.210 nan 0.000 0.471 69 R N 1.661 122.179 120.500 0.030 0.000 2.091 69 R HA -0.113 4.225 4.340 -0.003 0.000 0.238 69 R C 1.863 178.181 176.300 0.030 0.000 1.136 69 R CA 2.572 58.688 56.100 0.027 0.000 0.959 69 R CB -0.288 30.025 30.300 0.022 0.000 0.856 69 R HN 0.386 nan 8.270 nan 0.000 0.437 70 T N 0.376 114.951 114.554 0.036 0.000 2.746 70 T HA -0.117 4.231 4.350 -0.003 0.000 0.267 70 T C 1.754 176.486 174.700 0.054 0.000 1.039 70 T CA 1.374 63.501 62.100 0.044 0.000 1.142 70 T CB -0.273 68.623 68.868 0.047 0.000 0.866 70 T HN 0.474 nan 8.240 nan 0.000 0.444 71 A N 0.737 123.589 122.820 0.054 0.000 1.930 71 A HA -0.017 4.302 4.320 -0.003 0.000 0.217 71 A C 2.541 180.158 177.584 0.055 0.000 1.175 71 A CA 1.187 53.263 52.037 0.064 0.000 0.627 71 A CB -0.797 18.239 19.000 0.060 0.000 0.815 71 A HN 0.373 nan 8.150 nan 0.000 0.443 72 V N -0.169 119.769 119.914 0.039 0.000 2.379 72 V HA -0.185 3.933 4.120 -0.003 0.000 0.245 72 V C 2.585 178.680 176.094 0.002 0.000 1.044 72 V CA 2.014 64.326 62.300 0.020 0.000 1.036 72 V CB -0.777 31.058 31.823 0.019 0.000 0.664 72 V HN 0.678 nan 8.190 nan 0.000 0.453 73 R N 0.566 121.074 120.500 0.012 0.000 2.080 73 R HA -0.189 4.150 4.340 -0.003 0.000 0.236 73 R C 2.226 178.530 176.300 0.008 0.000 1.137 73 R CA 2.172 58.274 56.100 0.005 0.000 0.943 73 R CB -0.255 30.057 30.300 0.021 0.000 0.846 73 R HN 0.512 nan 8.270 nan 0.000 0.431 74 N N 0.531 119.257 118.700 0.043 0.000 2.106 74 N HA -0.111 4.627 4.740 -0.003 0.000 0.188 74 N C 1.304 176.809 175.510 -0.009 0.000 1.029 74 N CA 1.357 54.445 53.050 0.064 0.000 0.848 74 N CB -0.449 38.121 38.487 0.138 0.000 1.007 74 N HN 0.347 nan 8.380 nan 0.000 0.423 75 N N 0.198 118.923 118.700 0.042 0.000 2.333 75 N HA 0.002 4.740 4.740 -0.003 0.000 0.178 75 N C 1.777 177.276 175.510 -0.018 0.000 1.018 75 N CA 0.751 53.838 53.050 0.062 0.000 0.882 75 N CB -0.199 38.378 38.487 0.150 0.000 0.984 75 N HN 0.248 nan 8.380 nan 0.000 0.434 76 G N 0.779 109.553 108.800 -0.043 0.000 2.404 76 G HA2 -0.143 3.816 3.960 -0.003 0.000 0.215 76 G HA3 -0.143 3.816 3.960 -0.003 0.000 0.215 76 G C 1.582 176.411 174.900 -0.119 0.000 1.174 76 G CA 1.004 46.051 45.100 -0.089 0.000 0.780 76 G HN 0.370 nan 8.290 nan 0.000 0.537 77 G N 0.876 109.596 108.800 -0.132 0.000 2.421 77 G HA2 0.038 3.996 3.960 -0.003 0.000 0.216 77 G HA3 0.038 3.996 3.960 -0.003 0.000 0.216 77 G C 1.798 176.544 174.900 -0.256 0.000 1.171 77 G CA 1.410 46.402 45.100 -0.179 0.000 0.775 77 G HN 0.587 nan 8.290 nan 0.000 0.543 78 G N -0.001 108.566 108.800 -0.388 0.000 2.446 78 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.217 78 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.217 78 G C 1.660 176.441 174.900 -0.198 0.000 1.168 78 G CA 1.504 46.186 45.100 -0.697 0.000 0.771 78 G HN 0.533 nan 8.290 nan 0.000 0.551 79 H N 1.369 120.341 119.070 -0.163 0.000 2.326 79 H HA 0.151 4.705 4.556 -0.002 0.000 0.301 79 H C 2.684 177.992 175.328 -0.033 0.000 1.081 79 H CA 1.777 57.848 56.048 0.038 0.000 1.334 79 H CB -0.603 29.198 29.762 0.066 0.000 1.385 79 H HN 0.264 nan 8.280 nan 0.000 0.504 80 A N 0.765 123.445 122.820 -0.234 0.000 1.877 80 A HA -0.209 4.110 4.320 -0.003 0.000 0.216 80 A C 2.312 179.719 177.584 -0.294 0.000 1.186 80 A CA 1.739 53.592 52.037 -0.307 0.000 0.620 80 A CB -0.458 18.384 19.000 -0.263 0.000 0.822 80 A HN 0.542 nan 8.150 nan 0.000 0.443 81 N N -0.409 118.067 118.700 -0.373 0.000 2.084 81 N HA -0.138 4.601 4.740 -0.003 0.000 0.190 81 N C 1.552 176.697 175.510 -0.608 0.000 1.030 81 N CA 1.883 54.554 53.050 -0.631 0.000 0.849 81 N CB -0.727 37.066 38.487 -1.158 0.000 1.012 81 N HN 0.719 nan 8.380 nan 0.000 0.423 82 H N 0.663 119.446 119.070 -0.478 0.000 2.389 82 H HA 0.053 4.608 4.556 -0.002 0.000 0.299 82 H C 2.027 176.990 175.328 -0.610 0.000 1.081 82 H CA 1.234 56.899 56.048 -0.638 0.000 1.345 82 H CB 0.056 29.269 29.762 -0.916 0.000 1.393 82 H HN 0.197 nan 8.280 nan 0.000 0.520 83 K N 0.469 120.801 120.400 -0.113 0.000 2.063 83 K HA -0.174 4.144 4.320 -0.003 0.000 0.208 83 K C 2.003 178.645 176.600 0.070 0.000 1.048 83 K CA 1.344 57.733 56.287 0.169 0.000 0.928 83 K CB -0.195 32.343 32.500 0.063 0.000 0.713 83 K HN 0.180 nan 8.250 nan 0.000 0.442 84 L N 0.427 121.633 121.223 -0.029 0.000 2.027 84 L HA -0.081 4.257 4.340 -0.003 0.000 0.206 84 L C 2.031 178.958 176.870 0.096 0.000 1.074 84 L CA 1.520 56.382 54.840 0.037 0.000 0.745 84 L CB -0.776 41.300 42.059 0.028 0.000 0.898 84 L HN 0.177 nan 8.230 nan 0.000 0.433 85 F N -0.274 119.573 119.950 -0.171 0.000 2.091 85 F HA -0.280 4.245 4.527 -0.003 0.000 0.299 85 F C 1.948 177.772 175.800 0.039 0.000 1.103 85 F CA 1.979 59.902 58.000 -0.128 0.000 1.228 85 F CB -0.857 37.949 39.000 -0.324 0.000 0.984 85 F HN 0.210 nan 8.300 nan 0.000 0.477 86 W N -0.007 121.406 121.300 0.187 0.000 2.342 86 W HA -0.225 4.433 4.660 -0.003 0.000 0.297 86 W C 2.627 179.188 176.519 0.069 0.000 1.213 86 W CA 1.146 58.545 57.345 0.090 0.000 1.251 86 W CB -1.150 28.376 29.460 0.111 0.000 1.136 86 W HN 0.117 nan 8.180 nan 0.000 0.526 87 T N -1.308 113.402 114.554 0.261 0.000 3.055 87 T HA -0.036 4.313 4.350 -0.003 0.000 0.265 87 T C 1.420 176.179 174.700 0.099 0.000 1.111 87 T CA 0.696 62.897 62.100 0.167 0.000 1.118 87 T CB -0.472 68.472 68.868 0.126 0.000 0.909 87 T HN 0.166 nan 8.240 nan 0.000 0.501 88 L N 0.227 121.478 121.223 0.047 0.000 2.591 88 L HA 0.411 4.750 4.340 -0.003 0.000 0.228 88 L C 0.461 177.245 176.870 -0.142 0.000 1.133 88 L CA 0.041 54.854 54.840 -0.046 0.000 0.880 88 L CB -0.235 41.824 42.059 -0.000 0.000 1.033 88 L HN 0.252 nan 8.230 nan 0.000 0.450 89 L N -1.341 119.837 121.223 -0.074 0.000 2.330 89 L HA 0.614 4.953 4.340 -0.003 0.000 0.271 89 L C -0.093 176.696 176.870 -0.136 0.000 1.013 89 L CA -0.384 54.360 54.840 -0.160 0.000 0.816 89 L CB 1.865 43.824 42.059 -0.167 0.000 1.287 89 L HN -0.161 nan 8.230 nan 0.000 0.435 90 S N 0.567 116.104 115.700 -0.272 0.000 2.542 90 S HA 0.426 4.894 4.470 -0.003 0.000 0.276 90 S C -2.405 172.055 174.600 -0.234 0.000 1.148 90 S CA -0.825 57.231 58.200 -0.239 0.000 0.886 90 S CB 2.048 65.201 63.200 -0.079 0.000 1.109 90 S HN 0.443 nan 8.310 nan 0.000 0.458 91 P HA 0.062 nan 4.420 nan 0.000 0.226 91 P C 0.032 177.308 177.300 -0.040 0.000 1.153 91 P CA 0.855 63.891 63.100 -0.106 0.000 0.777 91 P CB -0.300 31.357 31.700 -0.072 0.000 0.794 92 N N -0.480 118.198 118.700 -0.038 0.000 2.328 92 N HA 0.212 4.950 4.740 -0.003 0.000 0.247 92 N C 0.978 176.477 175.510 -0.018 0.000 1.165 92 N CA -0.178 52.866 53.050 -0.011 0.000 0.873 92 N CB 0.422 38.911 38.487 0.004 0.000 1.125 92 N HN 0.062 nan 8.380 nan 0.000 0.513 93 G N -0.634 108.133 108.800 -0.055 0.000 2.531 93 G HA2 0.621 4.579 3.960 -0.003 0.000 0.253 93 G HA3 0.621 4.579 3.960 -0.003 0.000 0.253 93 G C 0.524 175.409 174.900 -0.025 0.000 1.439 93 G CA 0.032 45.091 45.100 -0.068 0.000 1.056 93 G HN 0.366 nan 8.290 nan 0.000 0.555 94 G N -2.549 106.245 108.800 -0.010 0.000 2.660 94 G HA2 0.480 4.439 3.960 -0.003 0.000 0.215 94 G HA3 0.480 4.439 3.960 -0.003 0.000 0.215 94 G C 0.918 175.950 174.900 0.221 0.000 1.345 94 G CA 0.519 45.676 45.100 0.095 0.000 0.877 94 G HN 2.791 nan 8.290 nan 0.000 0.549 95 G N -1.166 107.738 108.800 0.173 0.000 2.525 95 G HA2 0.242 4.200 3.960 -0.003 0.000 0.248 95 G HA3 0.242 4.200 3.960 -0.003 0.000 0.248 95 G C -0.194 174.690 174.900 -0.028 0.000 1.238 95 G CA 1.116 46.265 45.100 0.082 0.000 0.926 95 G HN 1.695 nan 8.290 nan 0.000 0.574 96 E N 0.476 120.468 120.200 -0.347 0.000 2.369 96 E HA 0.551 4.900 4.350 -0.003 0.000 0.270 96 E C -2.686 173.239 176.600 -1.125 0.000 0.909 96 E CA -1.782 53.996 56.400 -1.037 0.000 0.775 96 E CB 2.253 31.463 29.700 -0.816 0.000 1.270 96 E HN 0.364 nan 8.360 nan 0.000 0.445 97 P HA 0.061 nan 4.420 nan 0.000 0.272 97 P C -0.730 176.212 177.300 -0.596 0.000 1.240 97 P CA -0.003 62.458 63.100 -1.066 0.000 0.791 97 P CB 0.601 31.549 31.700 -1.253 0.000 0.978 98 T N -2.942 111.402 114.554 -0.350 0.000 2.778 98 T HA 0.691 5.039 4.350 -0.003 0.000 0.293 98 T C 0.332 174.932 174.700 -0.167 0.000 1.144 98 T CA -0.188 61.771 62.100 -0.234 0.000 1.010 98 T CB 1.169 69.942 68.868 -0.158 0.000 1.325 98 T HN 0.725 nan 8.240 nan 0.000 0.515 99 G N 0.653 109.383 108.800 -0.118 0.000 2.564 99 G HA2 0.087 4.045 3.960 -0.003 0.000 0.273 99 G HA3 0.087 4.045 3.960 -0.003 0.000 0.273 99 G C 1.161 176.012 174.900 -0.081 0.000 1.242 99 G CA 0.843 45.900 45.100 -0.073 0.000 0.951 99 G HN 1.828 nan 8.290 nan 0.000 0.564 100 A N -1.354 121.450 122.820 -0.027 0.000 1.933 100 A HA 0.175 4.494 4.320 -0.003 0.000 0.218 100 A C 2.592 180.075 177.584 -0.169 0.000 1.175 100 A CA 2.805 54.842 52.037 0.001 0.000 0.628 100 A CB -0.365 18.735 19.000 0.167 0.000 0.814 100 A HN 1.787 nan 8.150 nan 0.000 0.444 101 L N -0.075 120.964 121.223 -0.306 0.000 1.989 101 L HA -0.103 4.235 4.340 -0.003 0.000 0.211 101 L C 2.660 179.267 176.870 -0.439 0.000 1.071 101 L CA 2.427 56.898 54.840 -0.615 0.000 0.749 101 L CB -0.969 40.843 42.059 -0.412 0.000 0.890 101 L HN 0.331 nan 8.230 nan 0.000 0.431 102 A N -0.774 121.839 122.820 -0.344 0.000 1.908 102 A HA -0.243 4.075 4.320 -0.003 0.000 0.218 102 A C 2.140 179.593 177.584 -0.219 0.000 1.181 102 A CA 1.912 53.749 52.037 -0.333 0.000 0.627 102 A CB -0.717 18.090 19.000 -0.321 0.000 0.818 102 A HN 0.659 nan 8.150 nan 0.000 0.445 103 E N -0.894 119.207 120.200 -0.166 0.000 2.077 103 E HA -0.227 4.122 4.350 -0.003 0.000 0.193 103 E C 2.053 178.607 176.600 -0.077 0.000 0.989 103 E CA 1.343 57.684 56.400 -0.097 0.000 0.800 103 E CB -0.100 29.563 29.700 -0.061 0.000 0.746 103 E HN 0.745 nan 8.360 nan 0.000 0.452 104 E N 1.136 121.268 120.200 -0.114 0.000 2.072 104 E HA -0.126 4.222 4.350 -0.003 0.000 0.191 104 E C 1.888 178.475 176.600 -0.023 0.000 0.985 104 E CA 0.840 57.201 56.400 -0.064 0.000 0.801 104 E CB -0.090 29.545 29.700 -0.108 0.000 0.750 104 E HN 0.208 nan 8.360 nan 0.000 0.452 105 I N 0.946 121.474 120.570 -0.070 0.000 2.226 105 I HA -0.273 3.895 4.170 -0.003 0.000 0.245 105 I C 1.776 177.997 176.117 0.173 0.000 1.100 105 I CA 1.004 62.349 61.300 0.076 0.000 1.374 105 I CB -0.416 37.464 38.000 -0.200 0.000 1.057 105 I HN 0.171 nan 8.210 nan 0.000 0.413 106 N N 0.670 119.393 118.700 0.039 0.000 2.244 106 N HA -0.129 4.610 4.740 -0.003 0.000 0.183 106 N C 1.984 177.524 175.510 0.051 0.000 1.016 106 N CA 1.752 54.835 53.050 0.055 0.000 0.866 106 N CB -0.322 38.163 38.487 -0.004 0.000 0.980 106 N HN 0.405 nan 8.380 nan 0.000 0.430 107 S N -0.590 115.122 115.700 0.021 0.000 2.461 107 S HA 0.054 4.523 4.470 -0.003 0.000 0.228 107 S C 1.966 176.545 174.600 -0.034 0.000 1.005 107 S CA 0.336 58.535 58.200 -0.002 0.000 0.942 107 S CB -0.165 63.030 63.200 -0.009 0.000 0.776 107 S HN 0.019 nan 8.310 nan 0.000 0.514 108 V N -0.264 119.615 119.914 -0.058 0.000 2.672 108 V HA 0.275 4.393 4.120 -0.003 0.000 0.242 108 V C 1.334 177.176 176.094 -0.420 0.000 1.059 108 V CA 0.914 63.047 62.300 -0.279 0.000 1.081 108 V CB -0.619 30.939 31.823 -0.441 0.000 0.752 108 V HN 0.509 nan 8.190 nan 0.000 0.472 109 F N 0.191 120.185 119.950 0.074 0.000 2.678 109 F HA 0.572 5.097 4.527 -0.002 0.000 0.305 109 F C 1.836 177.675 175.800 0.065 0.000 1.090 109 F CA 0.671 58.732 58.000 0.102 0.000 1.272 109 F CB 0.488 39.604 39.000 0.193 0.000 1.060 109 F HN 0.216 nan 8.300 nan 0.000 0.576 110 G N 0.547 109.447 108.800 0.167 0.000 2.454 110 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.225 110 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.225 110 G C 0.334 175.291 174.900 0.095 0.000 1.138 110 G CA 0.217 45.378 45.100 0.102 0.000 0.667 110 G HN 0.817 nan 8.290 nan 0.000 0.512 111 S N -1.709 114.073 115.700 0.138 0.000 2.627 111 S HA 0.579 5.047 4.470 -0.003 0.000 0.268 111 S C 0.196 174.882 174.600 0.143 0.000 1.130 111 S CA 0.385 58.645 58.200 0.101 0.000 0.819 111 S CB 0.722 63.954 63.200 0.052 0.000 1.100 111 S HN 1.338 nan 8.310 nan 0.000 0.465 112 F N 1.660 121.561 119.950 -0.081 0.000 2.186 112 F HA 0.091 4.616 4.527 -0.003 0.000 0.299 112 F C 1.480 177.217 175.800 -0.105 0.000 1.090 112 F CA 1.850 59.770 58.000 -0.134 0.000 1.307 112 F CB -0.749 38.094 39.000 -0.261 0.000 1.019 112 F HN 0.718 nan 8.300 nan 0.000 0.489 113 D N 0.066 120.323 120.400 -0.239 0.000 2.144 113 D HA -0.136 4.502 4.640 -0.003 0.000 0.200 113 D C 2.180 178.318 176.300 -0.270 0.000 0.978 113 D CA 1.316 55.099 54.000 -0.362 0.000 0.833 113 D CB -0.117 40.568 40.800 -0.191 0.000 0.961 113 D HN 0.267 nan 8.370 nan 0.000 0.470 114 K N -0.525 119.814 120.400 -0.102 0.000 2.148 114 K HA -0.082 4.237 4.320 -0.003 0.000 0.204 114 K C 1.887 178.468 176.600 -0.032 0.000 1.050 114 K CA 0.448 56.720 56.287 -0.024 0.000 0.942 114 K CB -0.148 32.402 32.500 0.084 0.000 0.724 114 K HN 0.165 nan 8.250 nan 0.000 0.446 115 F N 2.478 122.305 119.950 -0.206 0.000 2.102 115 F HA -0.162 4.364 4.527 -0.003 0.000 0.298 115 F C 1.724 177.325 175.800 -0.331 0.000 1.105 115 F CA 1.505 59.264 58.000 -0.402 0.000 1.239 115 F CB -0.060 38.627 39.000 -0.522 0.000 0.991 115 F HN -0.198 nan 8.300 nan 0.000 0.474 116 K N 0.449 120.311 120.400 -0.898 0.000 2.063 116 K HA -0.230 4.088 4.320 -0.003 0.000 0.208 116 K C 2.111 178.478 176.600 -0.388 0.000 1.048 116 K CA 1.884 57.574 56.287 -0.995 0.000 0.928 116 K CB -0.473 31.199 32.500 -1.379 0.000 0.713 116 K HN 0.639 nan 8.250 nan 0.000 0.442 117 E N 1.121 121.145 120.200 -0.293 0.000 2.106 117 E HA -0.235 4.114 4.350 -0.003 0.000 0.192 117 E C 1.861 178.416 176.600 -0.075 0.000 0.984 117 E CA 1.029 57.354 56.400 -0.125 0.000 0.806 117 E CB -0.136 29.505 29.700 -0.097 0.000 0.750 117 E HN 0.341 nan 8.360 nan 0.000 0.458 118 Q N -0.317 119.424 119.800 -0.097 0.000 2.123 118 Q HA -0.084 4.255 4.340 -0.003 0.000 0.199 118 Q C 1.912 177.897 176.000 -0.026 0.000 0.966 118 Q CA 1.313 57.107 55.803 -0.016 0.000 0.845 118 Q CB -0.162 28.632 28.738 0.094 0.000 0.907 118 Q HN 0.317 nan 8.270 nan 0.000 0.439 119 F N 1.071 120.846 119.950 -0.292 0.000 2.146 119 F HA -0.101 4.424 4.527 -0.003 0.000 0.298 119 F C 2.139 177.900 175.800 -0.064 0.000 1.096 119 F CA 1.204 59.091 58.000 -0.188 0.000 1.275 119 F CB -0.241 38.568 39.000 -0.318 0.000 1.008 119 F HN -0.010 nan 8.300 nan 0.000 0.480 120 A N 0.323 123.219 122.820 0.127 0.000 1.933 120 A HA -0.088 4.231 4.320 -0.003 0.000 0.218 120 A C 2.366 179.891 177.584 -0.099 0.000 1.175 120 A CA 1.715 53.776 52.037 0.039 0.000 0.628 120 A CB -1.504 17.584 19.000 0.147 0.000 0.814 120 A HN 0.479 nan 8.150 nan 0.000 0.444 121 A N -0.311 122.463 122.820 -0.077 0.000 1.930 121 A HA 0.221 4.540 4.320 -0.003 0.000 0.217 121 A C 2.453 179.969 177.584 -0.113 0.000 1.175 121 A CA 1.865 53.858 52.037 -0.074 0.000 0.627 121 A CB -0.830 18.148 19.000 -0.036 0.000 0.815 121 A HN 0.974 nan 8.150 nan 0.000 0.443 122 A N -0.134 122.584 122.820 -0.171 0.000 1.897 122 A HA 0.240 4.558 4.320 -0.003 0.000 0.215 122 A C 2.488 179.910 177.584 -0.271 0.000 1.181 122 A CA 1.828 53.747 52.037 -0.196 0.000 0.620 122 A CB -0.956 17.907 19.000 -0.227 0.000 0.821 122 A HN 0.977 nan 8.150 nan 0.000 0.443 123 A N -0.173 122.394 122.820 -0.421 0.000 1.902 123 A HA 0.194 4.512 4.320 -0.003 0.000 0.217 123 A C 2.440 179.864 177.584 -0.267 0.000 1.181 123 A CA 1.988 53.771 52.037 -0.422 0.000 0.623 123 A CB -0.862 17.812 19.000 -0.544 0.000 0.818 123 A HN 1.008 nan 8.150 nan 0.000 0.443 124 A N -0.771 121.925 122.820 -0.207 0.000 1.968 124 A HA 0.250 4.569 4.320 -0.003 0.000 0.217 124 A C 2.244 179.778 177.584 -0.083 0.000 1.169 124 A CA 1.503 53.456 52.037 -0.140 0.000 0.638 124 A CB -0.993 17.942 19.000 -0.109 0.000 0.812 124 A HN 0.696 nan 8.150 nan 0.000 0.446 125 G N -0.696 108.058 108.800 -0.077 0.000 2.572 125 G HA2 0.011 3.970 3.960 -0.003 0.000 0.216 125 G HA3 0.011 3.970 3.960 -0.003 0.000 0.216 125 G C 0.942 175.843 174.900 0.003 0.000 1.133 125 G CA 0.225 45.308 45.100 -0.027 0.000 0.791 125 G HN 0.446 nan 8.290 nan 0.000 0.538 126 R N 0.525 121.001 120.500 -0.040 0.000 2.402 126 R HA 0.167 4.505 4.340 -0.003 0.000 0.331 126 R C -1.085 175.224 176.300 0.015 0.000 1.040 126 R CA -1.346 54.741 56.100 -0.022 0.000 0.980 126 R CB -0.979 29.266 30.300 -0.091 0.000 0.967 126 R HN -0.016 nan 8.270 nan 0.000 0.440 127 F N 5.508 125.406 119.950 -0.085 0.000 2.438 127 F HA 0.473 4.998 4.527 -0.002 0.000 0.356 127 F C 1.174 176.902 175.800 -0.119 0.000 1.099 127 F CA 1.331 59.279 58.000 -0.087 0.000 1.185 127 F CB 0.594 39.555 39.000 -0.065 0.000 1.115 127 F HN 0.899 nan 8.300 nan 0.000 0.526 128 G N 3.373 111.768 108.800 -0.674 0.000 2.527 128 G HA2 -0.174 3.785 3.960 -0.003 0.000 0.227 128 G HA3 -0.174 3.785 3.960 -0.003 0.000 0.227 128 G C -0.780 173.830 174.900 -0.484 0.000 1.291 128 G CA -0.458 44.300 45.100 -0.570 0.000 0.904 128 G HN 0.822 nan 8.290 nan 0.000 0.577 129 S N 0.540 115.877 115.700 -0.605 0.000 2.562 129 S HA 0.773 5.242 4.470 -0.003 0.000 0.275 129 S C 0.751 174.998 174.600 -0.589 0.000 1.281 129 S CA 0.859 58.483 58.200 -0.959 0.000 1.045 129 S CB 1.136 63.218 63.200 -1.862 0.000 0.962 129 S HN 2.198 nan 8.310 nan 0.000 0.503 130 G N 0.879 109.424 108.800 -0.423 0.000 2.325 130 G HA2 0.463 4.422 3.960 -0.003 0.000 0.295 130 G HA3 0.463 4.422 3.960 -0.003 0.000 0.295 130 G C -2.603 172.276 174.900 -0.035 0.000 1.274 130 G CA -0.872 44.253 45.100 0.042 0.000 0.857 130 G HN 0.550 nan 8.290 nan 0.000 0.499 131 W N -0.249 120.969 121.300 -0.136 0.000 3.032 131 W HA 0.753 5.412 4.660 -0.002 0.000 0.335 131 W C 0.065 176.196 176.519 -0.646 0.000 1.154 131 W CA -0.284 56.758 57.345 -0.506 0.000 1.204 131 W CB 2.430 31.395 29.460 -0.825 0.000 1.416 131 W HN 0.905 nan 8.180 nan 0.000 0.521 132 A N 1.835 124.314 122.820 -0.568 0.000 2.317 132 A HA 0.879 5.197 4.320 -0.003 0.000 0.327 132 A C -1.742 175.596 177.584 -0.411 0.000 1.178 132 A CA -0.447 51.256 52.037 -0.557 0.000 0.817 132 A CB 0.452 18.887 19.000 -0.941 0.000 1.189 132 A HN 0.660 nan 8.150 nan 0.000 0.489 133 W N 0.836 122.250 121.300 0.190 0.000 2.882 133 W HA 0.618 5.276 4.660 -0.002 0.000 0.345 133 W C -0.840 176.011 176.519 0.553 0.000 1.125 133 W CA -0.733 56.855 57.345 0.404 0.000 1.167 133 W CB 1.945 31.541 29.460 0.227 0.000 1.431 133 W HN 0.522 nan 8.180 nan 0.000 0.543 134 L N 3.828 125.537 121.223 0.810 0.000 2.372 134 L HA 0.784 5.122 4.340 -0.003 0.000 0.273 134 L C -0.711 176.435 176.870 0.460 0.000 0.989 134 L CA -0.883 54.333 54.840 0.627 0.000 0.841 134 L CB 0.807 43.197 42.059 0.552 0.000 1.225 134 L HN 0.353 nan 8.230 nan 0.000 0.414 135 V N 2.750 122.885 119.914 0.368 0.000 3.141 135 V HA 0.766 4.884 4.120 -0.003 0.000 0.312 135 V C -1.101 175.120 176.094 0.212 0.000 1.157 135 V CA -0.794 61.645 62.300 0.231 0.000 1.041 135 V CB 2.186 34.082 31.823 0.121 0.000 1.071 135 V HN 0.344 nan 8.190 nan 0.000 0.441 136 V N 2.858 122.858 119.914 0.144 0.000 2.313 136 V HA 0.435 4.553 4.120 -0.003 0.000 0.278 136 V C -0.024 176.111 176.094 0.068 0.000 1.017 136 V CA -0.208 62.167 62.300 0.125 0.000 0.823 136 V CB 0.557 32.435 31.823 0.092 0.000 1.010 136 V HN 0.978 nan 8.190 nan 0.000 0.443 137 N N 4.968 123.711 118.700 0.073 0.000 2.469 137 N HA 0.235 4.973 4.740 -0.003 0.000 0.253 137 N C 0.160 175.689 175.510 0.031 0.000 0.970 137 N CA -0.398 52.677 53.050 0.042 0.000 0.940 137 N CB 0.376 38.893 38.487 0.050 0.000 1.128 137 N HN 0.689 nan 8.380 nan 0.000 0.503 138 N N 2.862 121.570 118.700 0.014 0.000 2.725 138 N HA -0.191 4.547 4.740 -0.003 0.000 0.249 138 N C 0.611 176.127 175.510 0.010 0.000 1.103 138 N CA 1.331 54.385 53.050 0.007 0.000 0.707 138 N CB -1.331 37.161 38.487 0.009 0.000 1.043 138 N HN 1.012 nan 8.380 nan 0.000 0.553 139 G N -1.140 107.667 108.800 0.012 0.000 2.141 139 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.242 139 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.242 139 G C -0.147 174.781 174.900 0.046 0.000 0.982 139 G CA 0.752 45.858 45.100 0.011 0.000 0.662 139 G HN 0.524 nan 8.290 nan 0.000 0.527 140 K N -0.325 120.114 120.400 0.065 0.000 2.422 140 K HA 0.672 4.990 4.320 -0.003 0.000 0.251 140 K C 0.111 176.789 176.600 0.130 0.000 0.933 140 K CA -0.973 55.365 56.287 0.085 0.000 0.798 140 K CB 2.127 34.656 32.500 0.047 0.000 1.238 140 K HN 0.093 nan 8.250 nan 0.000 0.428 141 L N 2.777 124.099 121.223 0.164 0.000 2.371 141 L HA 0.292 4.631 4.340 -0.003 0.000 0.272 141 L C 0.181 177.198 176.870 0.245 0.000 1.124 141 L CA 0.164 55.154 54.840 0.249 0.000 0.816 141 L CB 0.576 42.828 42.059 0.322 0.000 1.129 141 L HN 0.778 nan 8.230 nan 0.000 0.448 142 E N 2.918 123.332 120.200 0.356 0.000 2.390 142 E HA 0.493 4.842 4.350 -0.003 0.000 0.280 142 E C -1.471 175.415 176.600 0.478 0.000 0.992 142 E CA -0.862 55.760 56.400 0.371 0.000 0.790 142 E CB 1.814 31.641 29.700 0.211 0.000 1.248 142 E HN 0.381 nan 8.360 nan 0.000 0.447 143 I N 2.047 122.924 120.570 0.511 0.000 2.385 143 I HA 0.431 4.600 4.170 -0.003 0.000 0.294 143 I C -0.034 176.277 176.117 0.323 0.000 0.988 143 I CA -0.266 61.319 61.300 0.476 0.000 1.265 143 I CB 1.723 40.008 38.000 0.474 0.000 1.388 143 I HN 0.801 nan 8.210 nan 0.000 0.480 144 T N 1.196 115.946 114.554 0.326 0.000 2.787 144 T HA 0.588 4.937 4.350 -0.003 0.000 0.297 144 T C -0.798 174.071 174.700 0.281 0.000 1.221 144 T CA -0.837 61.419 62.100 0.260 0.000 1.006 144 T CB 1.963 70.977 68.868 0.243 0.000 1.328 144 T HN 0.454 nan 8.240 nan 0.000 0.509 145 S N 0.164 116.008 115.700 0.239 0.000 2.541 145 S HA 0.809 5.277 4.470 -0.003 0.000 0.280 145 S C -0.854 173.910 174.600 0.275 0.000 1.112 145 S CA -0.350 57.980 58.200 0.215 0.000 0.925 145 S CB 1.432 64.665 63.200 0.055 0.000 1.067 145 S HN 1.354 nan 8.310 nan 0.000 0.479 146 T N 1.866 116.635 114.554 0.360 0.000 2.907 146 T HA 0.770 5.118 4.350 -0.003 0.000 0.292 146 T C -3.207 171.652 174.700 0.266 0.000 1.043 146 T CA -1.971 60.322 62.100 0.322 0.000 1.003 146 T CB 1.826 70.950 68.868 0.428 0.000 1.084 146 T HN 0.435 nan 8.240 nan 0.000 0.483 147 P HA 0.293 nan 4.420 nan 0.000 0.284 147 P C 0.078 177.507 177.300 0.215 0.000 1.258 147 P CA -0.061 63.119 63.100 0.133 0.000 0.824 147 P CB 0.700 32.447 31.700 0.078 0.000 1.038 148 N N 0.511 119.306 118.700 0.159 0.000 1.276 148 N HA -0.265 4.474 4.740 -0.003 0.000 0.137 148 N C 0.597 176.576 175.510 0.782 0.000 0.642 148 N CA 1.318 54.602 53.050 0.392 0.000 0.986 148 N CB -1.256 37.393 38.487 0.270 0.000 1.277 148 N HN 0.552 nan 8.380 nan 0.000 0.495 149 Q N 1.248 121.357 119.800 0.514 0.000 2.175 149 Q HA 0.243 4.581 4.340 -0.003 0.000 0.225 149 Q C -1.209 174.859 176.000 0.114 0.000 0.837 149 Q CA 0.166 56.147 55.803 0.297 0.000 1.032 149 Q CB 0.092 28.865 28.738 0.058 0.000 1.137 149 Q HN 0.384 nan 8.270 nan 0.000 0.483 150 D N 1.055 121.554 120.400 0.165 0.000 2.443 150 D HA 0.059 4.697 4.640 -0.003 0.000 0.239 150 D C -0.084 176.218 176.300 0.004 0.000 1.136 150 D CA 0.464 54.506 54.000 0.070 0.000 0.879 150 D CB 0.977 41.833 40.800 0.094 0.000 1.195 150 D HN -0.107 nan 8.370 nan 0.000 0.443 151 S N 1.228 116.849 115.700 -0.132 0.000 2.503 151 S HA 0.460 4.928 4.470 -0.003 0.000 0.301 151 S C -2.047 172.333 174.600 -0.368 0.000 1.087 151 S CA -1.729 56.267 58.200 -0.340 0.000 1.042 151 S CB 1.630 64.618 63.200 -0.353 0.000 1.043 151 S HN 0.010 nan 8.310 nan 0.000 0.489 152 P HA 0.035 nan 4.420 nan 0.000 0.222 152 P C 1.199 178.328 177.300 -0.285 0.000 1.147 152 P CA 0.702 63.553 63.100 -0.416 0.000 0.790 152 P CB 0.055 31.417 31.700 -0.563 0.000 0.780 153 L N -1.185 119.851 121.223 -0.312 0.000 2.187 153 L HA -0.162 4.177 4.340 -0.003 0.000 0.213 153 L C 2.053 178.837 176.870 -0.143 0.000 1.100 153 L CA 1.349 56.065 54.840 -0.207 0.000 0.765 153 L CB -0.855 41.079 42.059 -0.208 0.000 0.904 153 L HN -0.005 nan 8.230 nan 0.000 0.437 154 S N -0.672 114.944 115.700 -0.141 0.000 2.481 154 S HA -0.100 4.369 4.470 -0.003 0.000 0.231 154 S C 1.354 175.912 174.600 -0.070 0.000 0.996 154 S CA 0.818 58.963 58.200 -0.091 0.000 0.942 154 S CB -0.111 63.041 63.200 -0.079 0.000 0.768 154 S HN 0.498 nan 8.310 nan 0.000 0.520 155 E N 0.171 120.322 120.200 -0.082 0.000 2.501 155 E HA 0.303 4.651 4.350 -0.003 0.000 0.200 155 E C 0.919 177.489 176.600 -0.051 0.000 1.016 155 E CA 0.059 56.426 56.400 -0.056 0.000 0.921 155 E CB 0.471 30.140 29.700 -0.051 0.000 1.034 155 E HN 0.432 nan 8.360 nan 0.000 0.468 156 G N 2.227 110.989 108.800 -0.062 0.000 2.137 156 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.237 156 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.237 156 G C -0.087 174.781 174.900 -0.053 0.000 1.002 156 G CA 0.161 45.230 45.100 -0.051 0.000 0.702 156 G HN 0.154 nan 8.290 nan 0.000 0.515 157 K N 0.101 120.454 120.400 -0.078 0.000 2.203 157 K HA 0.642 4.960 4.320 -0.003 0.000 0.251 157 K C -0.526 176.009 176.600 -0.108 0.000 0.944 157 K CA -0.616 55.627 56.287 -0.073 0.000 0.829 157 K CB 1.778 34.234 32.500 -0.072 0.000 1.125 157 K HN 0.049 nan 8.250 nan 0.000 0.430 158 T N 4.305 118.819 114.554 -0.067 0.000 2.770 158 T HA 0.277 4.625 4.350 -0.003 0.000 0.297 158 T C -2.480 172.195 174.700 -0.041 0.000 0.997 158 T CA -1.620 60.437 62.100 -0.072 0.000 0.949 158 T CB 1.008 69.855 68.868 -0.034 0.000 0.941 158 T HN 0.366 nan 8.240 nan 0.000 0.457 159 P HA 0.294 nan 4.420 nan 0.000 0.280 159 P C 0.434 177.807 177.300 0.122 0.000 1.244 159 P CA -0.482 62.619 63.100 0.001 0.000 0.784 159 P CB 0.944 32.500 31.700 -0.239 0.000 0.913 160 I N 0.370 121.074 120.570 0.223 0.000 4.288 160 I HA 0.403 4.572 4.170 -0.003 0.000 0.331 160 I C -0.185 176.074 176.117 0.236 0.000 1.322 160 I CA -0.084 61.343 61.300 0.213 0.000 1.149 160 I CB 0.519 38.661 38.000 0.237 0.000 1.112 160 I HN 0.089 nan 8.210 nan 0.000 0.403 161 L N 1.484 122.906 121.223 0.332 0.000 2.513 161 L HA 0.913 5.251 4.340 -0.003 0.000 0.261 161 L C -0.941 176.227 176.870 0.495 0.000 0.945 161 L CA -0.212 54.816 54.840 0.314 0.000 0.848 161 L CB 2.009 44.195 42.059 0.211 0.000 1.334 161 L HN 0.148 nan 8.230 nan 0.000 0.407 162 G N 3.320 112.377 108.800 0.427 0.000 2.706 162 G HA2 0.618 4.576 3.960 -0.003 0.000 0.297 162 G HA3 0.618 4.576 3.960 -0.003 0.000 0.297 162 G C -2.581 172.439 174.900 0.200 0.000 1.403 162 G CA -0.608 44.634 45.100 0.238 0.000 0.954 162 G HN 0.738 nan 8.290 nan 0.000 0.500 163 L N 1.207 122.363 121.223 -0.113 0.000 2.376 163 L HA 0.583 4.921 4.340 -0.003 0.000 0.275 163 L C -0.895 175.469 176.870 -0.843 0.000 0.987 163 L CA -0.875 53.652 54.840 -0.522 0.000 0.828 163 L CB 1.945 43.541 42.059 -0.772 0.000 1.249 163 L HN 0.477 nan 8.230 nan 0.000 0.409 164 D N 3.399 122.937 120.400 -1.435 0.000 2.358 164 D HA 0.140 4.778 4.640 -0.003 0.000 0.258 164 D C 0.569 176.351 176.300 -0.864 0.000 1.223 164 D CA 0.134 52.932 54.000 -2.004 0.000 0.886 164 D CB 1.277 40.799 40.800 -2.131 0.000 1.120 164 D HN 0.409 nan 8.370 nan 0.000 0.482 165 V N 3.403 122.878 119.914 -0.731 0.000 3.621 165 V HA 0.138 4.256 4.120 -0.003 0.000 0.285 165 V C 0.478 176.483 176.094 -0.149 0.000 1.346 165 V CA -0.687 61.439 62.300 -0.291 0.000 1.104 165 V CB -0.933 30.708 31.823 -0.305 0.000 0.913 165 V HN 0.456 nan 8.190 nan 0.000 0.432 166 W N 1.596 122.524 121.300 -0.621 0.000 2.170 166 W HA 0.195 4.853 4.660 -0.004 0.000 0.342 166 W C 1.568 177.655 176.519 -0.721 0.000 1.294 166 W CA -0.217 56.731 57.345 -0.663 0.000 1.246 166 W CB 0.225 29.076 29.460 -1.014 0.000 1.156 166 W HN 0.168 nan 8.180 nan 0.000 0.572 167 E N 0.484 120.386 120.200 -0.496 0.000 2.204 167 E HA -0.262 4.086 4.350 -0.003 0.000 0.195 167 E C 1.927 178.108 176.600 -0.699 0.000 0.990 167 E CA 1.473 57.381 56.400 -0.820 0.000 0.821 167 E CB -0.250 29.115 29.700 -0.558 0.000 0.750 167 E HN 0.649 nan 8.360 nan 0.000 0.477 168 H N -0.657 118.191 119.070 -0.370 0.000 2.521 168 H HA 0.134 4.688 4.556 -0.003 0.000 0.286 168 H C 1.759 176.814 175.328 -0.454 0.000 1.034 168 H CA 0.775 56.604 56.048 -0.365 0.000 1.278 168 H CB 0.025 29.502 29.762 -0.475 0.000 1.386 168 H HN 0.106 nan 8.280 nan 0.000 0.567 169 A N 0.848 123.387 122.820 -0.468 0.000 2.167 169 A HA -0.033 4.286 4.320 -0.003 0.000 0.214 169 A C 1.329 178.749 177.584 -0.272 0.000 1.151 169 A CA 0.778 52.622 52.037 -0.322 0.000 0.735 169 A CB -0.558 18.281 19.000 -0.268 0.000 0.802 169 A HN 0.778 nan 8.150 nan 0.000 0.467 170 Y N -7.593 112.462 120.300 -0.408 0.000 2.795 170 Y HA 0.366 4.915 4.550 -0.002 0.000 0.274 170 Y C 1.313 177.182 175.900 -0.052 0.000 1.035 170 Y CA -0.666 57.200 58.100 -0.389 0.000 1.252 170 Y CB -0.291 37.514 38.460 -1.092 0.000 1.399 170 Y HN -0.010 nan 8.280 nan 0.000 0.579 171 Y N 1.782 121.831 120.300 -0.419 0.000 2.224 171 Y HA -0.124 4.424 4.550 -0.003 0.000 0.289 171 Y C 2.034 177.905 175.900 -0.049 0.000 1.146 171 Y CA 2.051 60.022 58.100 -0.215 0.000 1.182 171 Y CB -0.083 38.200 38.460 -0.294 0.000 0.983 171 Y HN 0.236 nan 8.280 nan 0.000 0.524 172 L N -0.515 120.741 121.223 0.054 0.000 2.131 172 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 172 L C 1.816 178.647 176.870 -0.065 0.000 1.092 172 L CA 1.857 56.708 54.840 0.018 0.000 0.759 172 L CB -0.417 41.670 42.059 0.046 0.000 0.903 172 L HN 0.236 nan 8.230 nan 0.000 0.435 173 N N -1.680 116.966 118.700 -0.091 0.000 2.348 173 N HA -0.035 4.703 4.740 -0.003 0.000 0.183 173 N C 1.088 176.288 175.510 -0.515 0.000 1.094 173 N CA 0.457 53.325 53.050 -0.304 0.000 0.885 173 N CB 0.379 38.638 38.487 -0.380 0.000 1.065 173 N HN 0.207 nan 8.380 nan 0.000 0.472 174 Y N -0.313 119.967 120.300 -0.032 0.000 2.471 174 Y HA 0.322 4.870 4.550 -0.002 0.000 0.249 174 Y C 0.726 176.531 175.900 -0.157 0.000 1.116 174 Y CA -0.476 57.606 58.100 -0.030 0.000 1.240 174 Y CB 0.361 38.861 38.460 0.066 0.000 1.251 174 Y HN -0.195 nan 8.280 nan 0.000 0.527 175 Q N 0.357 119.962 119.800 -0.324 0.000 1.932 175 Q HA -0.401 3.938 4.340 -0.003 0.000 0.407 175 Q C 1.138 176.824 176.000 -0.523 0.000 0.787 175 Q CA 2.209 57.395 55.803 -1.028 0.000 0.852 175 Q CB -1.199 27.173 28.738 -0.609 0.000 3.472 175 Q HN 0.676 nan 8.270 nan 0.000 0.793 176 N N -0.145 118.431 118.700 -0.206 0.000 2.512 176 N HA -0.059 4.680 4.740 -0.003 0.000 0.183 176 N C 0.100 175.671 175.510 0.103 0.000 1.073 176 N CA 0.798 53.917 53.050 0.115 0.000 0.911 176 N CB -0.036 38.515 38.487 0.106 0.000 0.964 176 N HN 0.233 nan 8.380 nan 0.000 0.447 177 R N 1.090 121.629 120.500 0.065 0.000 4.576 177 R HA 0.115 4.454 4.340 -0.003 0.000 0.185 177 R C 1.096 177.352 176.300 -0.074 0.000 1.837 177 R CA -0.226 55.896 56.100 0.037 0.000 1.520 177 R CB -0.068 30.287 30.300 0.092 0.000 1.403 177 R HN 0.354 nan 8.270 nan 0.000 0.831 178 R N 1.502 121.880 120.500 -0.204 0.000 2.091 178 R HA -0.119 4.219 4.340 -0.003 0.000 0.238 178 R C -0.846 175.252 176.300 -0.337 0.000 1.136 178 R CA 1.442 57.222 56.100 -0.534 0.000 0.959 178 R CB -0.530 29.468 30.300 -0.504 0.000 0.856 178 R HN 0.239 nan 8.270 nan 0.000 0.437 179 P HA -0.119 nan 4.420 nan 0.000 0.218 179 P C 0.222 177.439 177.300 -0.138 0.000 1.148 179 P CA 1.380 64.395 63.100 -0.142 0.000 0.822 179 P CB -0.022 31.634 31.700 -0.072 0.000 0.784 180 D N -2.200 118.127 120.400 -0.122 0.000 2.183 180 D HA -0.164 4.474 4.640 -0.003 0.000 0.203 180 D C 1.778 177.868 176.300 -0.350 0.000 0.969 180 D CA 0.956 54.904 54.000 -0.086 0.000 0.842 180 D CB -0.911 39.957 40.800 0.113 0.000 0.957 180 D HN 0.226 nan 8.370 nan 0.000 0.484 181 Y N 1.491 121.293 120.300 -0.829 0.000 2.163 181 Y HA -0.089 4.460 4.550 -0.002 0.000 0.288 181 Y C 2.033 177.618 175.900 -0.525 0.000 1.136 181 Y CA 1.071 58.517 58.100 -1.091 0.000 1.147 181 Y CB -0.514 37.334 38.460 -1.021 0.000 0.987 181 Y HN -0.123 nan 8.280 nan 0.000 0.509 182 I N -0.456 119.750 120.570 -0.607 0.000 2.286 182 I HA -0.327 3.841 4.170 -0.003 0.000 0.248 182 I C 2.432 178.314 176.117 -0.391 0.000 1.115 182 I CA 1.579 62.523 61.300 -0.593 0.000 1.392 182 I CB -0.531 37.248 38.000 -0.369 0.000 1.065 182 I HN 0.155 nan 8.210 nan 0.000 0.418 183 S N 0.724 116.323 115.700 -0.167 0.000 2.368 183 S HA -0.134 4.334 4.470 -0.003 0.000 0.224 183 S C 2.263 176.890 174.600 0.046 0.000 1.029 183 S CA 1.311 59.548 58.200 0.061 0.000 0.988 183 S CB -0.341 62.908 63.200 0.082 0.000 0.838 183 S HN 0.547 nan 8.310 nan 0.000 0.462 184 A N 0.890 123.692 122.820 -0.031 0.000 2.019 184 A HA -0.044 4.274 4.320 -0.003 0.000 0.219 184 A C 1.817 179.364 177.584 -0.062 0.000 1.164 184 A CA 1.109 53.184 52.037 0.064 0.000 0.644 184 A CB -0.803 18.337 19.000 0.232 0.000 0.805 184 A HN 0.479 nan 8.150 nan 0.000 0.449 185 F N -0.248 119.451 119.950 -0.418 0.000 2.091 185 F HA -0.230 4.296 4.527 -0.003 0.000 0.299 185 F C 1.874 177.438 175.800 -0.395 0.000 1.103 185 F CA 1.579 59.265 58.000 -0.522 0.000 1.228 185 F CB -0.810 37.681 39.000 -0.849 0.000 0.984 185 F HN 0.439 nan 8.300 nan 0.000 0.477 186 W N 0.818 121.987 121.300 -0.218 0.000 2.359 186 W HA -0.233 4.426 4.660 -0.002 0.000 0.275 186 W C 2.068 178.444 176.519 -0.240 0.000 1.217 186 W CA 0.771 57.976 57.345 -0.233 0.000 1.196 186 W CB -0.698 28.749 29.460 -0.021 0.000 1.129 186 W HN 0.027 nan 8.180 nan 0.000 0.566 187 N N 0.160 118.777 118.700 -0.138 0.000 2.457 187 N HA -0.081 4.657 4.740 -0.003 0.000 0.180 187 N C 1.489 176.789 175.510 -0.349 0.000 1.050 187 N CA 1.701 54.578 53.050 -0.288 0.000 0.906 187 N CB -0.085 37.987 38.487 -0.692 0.000 0.968 187 N HN 0.261 nan 8.380 nan 0.000 0.445 188 V N -2.731 116.945 119.914 -0.398 0.000 3.477 188 V HA 0.283 4.401 4.120 -0.003 0.000 0.297 188 V C 0.664 176.507 176.094 -0.420 0.000 1.433 188 V CA -0.308 61.792 62.300 -0.334 0.000 1.052 188 V CB -0.065 31.615 31.823 -0.239 0.000 0.895 188 V HN -0.260 nan 8.190 nan 0.000 0.438 189 V N 2.873 122.430 119.914 -0.595 0.000 2.529 189 V HA 0.071 4.189 4.120 -0.003 0.000 0.292 189 V C 0.703 176.439 176.094 -0.597 0.000 1.028 189 V CA 0.470 62.301 62.300 -0.782 0.000 1.074 189 V CB 0.423 31.559 31.823 -1.145 0.000 0.958 189 V HN 0.726 nan 8.190 nan 0.000 0.481 190 N N 3.857 122.279 118.700 -0.462 0.000 2.719 190 N HA 0.121 4.859 4.740 -0.003 0.000 0.243 190 N C 0.542 175.907 175.510 -0.241 0.000 1.104 190 N CA -0.481 52.423 53.050 -0.243 0.000 0.981 190 N CB 0.250 38.667 38.487 -0.117 0.000 1.290 190 N HN 0.746 nan 8.380 nan 0.000 0.513 191 W N 1.688 122.948 121.300 -0.066 0.000 2.468 191 W HA -0.078 4.581 4.660 -0.002 0.000 0.262 191 W C 1.507 177.992 176.519 -0.058 0.000 1.241 191 W CA -0.128 57.170 57.345 -0.078 0.000 1.232 191 W CB 0.268 29.643 29.460 -0.141 0.000 1.124 191 W HN 0.538 nan 8.180 nan 0.000 0.597 192 D N 0.057 120.541 120.400 0.140 0.000 2.149 192 D HA -0.173 4.465 4.640 -0.003 0.000 0.201 192 D C 1.825 178.173 176.300 0.079 0.000 0.972 192 D CA 1.434 55.490 54.000 0.093 0.000 0.835 192 D CB -0.313 40.523 40.800 0.060 0.000 0.966 192 D HN 0.195 nan 8.370 nan 0.000 0.476 193 E N 0.929 121.160 120.200 0.052 0.000 2.072 193 E HA -0.101 4.247 4.350 -0.003 0.000 0.191 193 E C 2.098 178.741 176.600 0.072 0.000 0.985 193 E CA 0.545 56.975 56.400 0.049 0.000 0.801 193 E CB -0.212 29.504 29.700 0.026 0.000 0.750 193 E HN -0.024 nan 8.360 nan 0.000 0.452 194 V N 0.981 120.935 119.914 0.066 0.000 2.332 194 V HA -0.283 3.836 4.120 -0.003 0.000 0.248 194 V C 2.391 178.595 176.094 0.182 0.000 1.055 194 V CA 1.901 64.273 62.300 0.119 0.000 1.038 194 V CB -1.027 30.877 31.823 0.135 0.000 0.651 194 V HN 0.447 nan 8.190 nan 0.000 0.450 195 A N -0.035 122.890 122.820 0.175 0.000 1.933 195 A HA -0.236 4.083 4.320 -0.003 0.000 0.218 195 A C 2.442 180.139 177.584 0.189 0.000 1.175 195 A CA 1.888 54.028 52.037 0.172 0.000 0.628 195 A CB -0.560 18.506 19.000 0.109 0.000 0.814 195 A HN 0.489 nan 8.150 nan 0.000 0.444 196 R N -0.088 120.490 120.500 0.131 0.000 2.075 196 R HA -0.049 4.289 4.340 -0.003 0.000 0.232 196 R C 1.866 178.227 176.300 0.101 0.000 1.126 196 R CA 1.557 57.717 56.100 0.100 0.000 0.963 196 R CB -0.417 29.927 30.300 0.072 0.000 0.858 196 R HN 0.523 nan 8.270 nan 0.000 0.435 197 L N -0.062 121.232 121.223 0.117 0.000 2.141 197 L HA -0.175 4.164 4.340 -0.003 0.000 0.209 197 L C 2.481 179.425 176.870 0.123 0.000 1.094 197 L CA 1.106 56.009 54.840 0.104 0.000 0.763 197 L CB -0.673 41.453 42.059 0.112 0.000 0.908 197 L HN 0.242 nan 8.230 nan 0.000 0.437 198 Y N 0.844 121.178 120.300 0.056 0.000 2.145 198 Y HA -0.280 4.268 4.550 -0.003 0.000 0.286 198 Y C 2.773 178.694 175.900 0.036 0.000 1.145 198 Y CA 1.754 59.886 58.100 0.053 0.000 1.148 198 Y CB -0.313 38.181 38.460 0.057 0.000 0.981 198 Y HN 0.049 nan 8.280 nan 0.000 0.507 199 S N 0.342 116.025 115.700 -0.029 0.000 2.370 199 S HA -0.182 4.286 4.470 -0.003 0.000 0.226 199 S C 1.726 176.253 174.600 -0.121 0.000 1.033 199 S CA 1.477 59.608 58.200 -0.116 0.000 1.011 199 S CB -0.282 62.925 63.200 0.011 0.000 0.852 199 S HN 0.528 nan 8.310 nan 0.000 0.457 200 E N 0.899 121.065 120.200 -0.056 0.000 2.268 200 E HA -0.016 4.332 4.350 -0.003 0.000 0.195 200 E C 1.432 177.991 176.600 -0.069 0.000 0.995 200 E CA 0.457 56.830 56.400 -0.045 0.000 0.836 200 E CB -0.322 29.372 29.700 -0.010 0.000 0.763 200 E HN 0.568 nan 8.360 nan 0.000 0.491 201 R N 0.000 120.440 120.500 -0.099 0.000 2.786 201 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 201 R CA 0.000 56.041 56.100 -0.098 0.000 0.921 201 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535