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 1zlz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH HQTYVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANQDSPL DATA SEQUENCE MGEAISGASG FPIMGLDVWE HAYFLKFQNR RPDYIKEFWN VVNWDEAAAR DATA SEQUENCE FAAKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.609 174.600 0.015 0.000 1.055 1 S CA 0.000 58.127 58.200 -0.122 0.000 1.107 1 S CB 0.000 63.155 63.200 -0.076 0.000 0.593 2 Y N 1.549 121.871 120.300 0.037 0.000 2.354 2 Y HA 0.759 4.995 4.550 -0.522 0.000 0.322 2 Y C 1.294 177.172 175.900 -0.037 0.000 1.253 2 Y CA -0.213 57.906 58.100 0.031 0.000 1.272 2 Y CB 1.291 39.704 38.460 -0.079 0.000 1.255 2 Y HN 1.033 nan 8.280 nan 0.000 0.500 3 T N -0.873 113.783 114.554 0.169 0.000 2.906 3 T HA 0.505 4.538 4.350 -0.529 0.000 0.295 3 T C -1.084 173.603 174.700 -0.022 0.000 1.075 3 T CA -1.019 61.104 62.100 0.039 0.000 1.005 3 T CB 1.503 70.409 68.868 0.063 0.000 1.136 3 T HN 0.428 nan 8.240 nan 0.000 0.498 4 L N 3.975 125.129 121.223 -0.115 0.000 2.500 4 L HA 0.375 4.398 4.340 -0.529 0.000 0.272 4 L C -1.960 174.926 176.870 0.027 0.000 1.149 4 L CA -1.174 53.553 54.840 -0.188 0.000 0.897 4 L CB -0.136 41.740 42.059 -0.304 0.000 1.178 4 L HN 0.538 nan 8.230 nan 0.000 0.473 5 P HA 0.173 nan 4.420 nan 0.000 0.275 5 P C -0.876 176.562 177.300 0.230 0.000 1.228 5 P CA -0.488 62.746 63.100 0.224 0.000 0.786 5 P CB 0.834 32.718 31.700 0.307 0.000 0.927 6 S N 2.369 118.128 115.700 0.099 0.000 2.585 6 S HA 0.301 4.454 4.470 -0.529 0.000 0.273 6 S C 0.402 174.928 174.600 -0.124 0.000 1.339 6 S CA -0.680 57.517 58.200 -0.005 0.000 1.028 6 S CB 0.071 63.254 63.200 -0.027 0.000 0.906 6 S HN 0.328 nan 8.310 nan 0.000 0.528 7 L N 1.571 122.596 121.223 -0.330 0.000 2.416 7 L HA 0.394 4.417 4.340 -0.529 0.000 0.262 7 L C -1.522 175.037 176.870 -0.518 0.000 1.093 7 L CA -2.243 52.270 54.840 -0.543 0.000 0.801 7 L CB 0.741 42.291 42.059 -0.848 0.000 1.191 7 L HN 0.534 nan 8.230 nan 0.000 0.459 8 P HA 0.071 nan 4.420 nan 0.000 0.249 8 P C -1.391 175.696 177.300 -0.355 0.000 1.241 8 P CA 0.534 63.366 63.100 -0.446 0.000 0.781 8 P CB -0.033 31.502 31.700 -0.275 0.000 1.088 9 Y N -3.893 116.349 120.300 -0.096 0.000 2.741 9 Y HA 0.693 5.270 4.550 0.044 0.000 0.339 9 Y C -0.648 175.141 175.900 -0.185 0.000 1.226 9 Y CA -2.767 55.274 58.100 -0.098 0.000 1.072 9 Y CB -0.010 38.421 38.460 -0.049 0.000 1.331 9 Y HN -0.163 nan 8.280 nan 0.000 0.453 10 A N 0.150 123.021 122.820 0.084 0.000 2.313 10 A HA 0.418 4.421 4.320 -0.529 0.000 0.261 10 A C -0.153 177.464 177.584 0.055 0.000 1.090 10 A CA -0.388 51.606 52.037 -0.072 0.000 0.807 10 A CB -0.219 18.756 19.000 -0.041 0.000 1.055 10 A HN 0.798 nan 8.150 nan 0.000 0.492 11 Y N 0.386 120.742 120.300 0.094 0.000 2.384 11 Y HA -0.156 4.079 4.550 -0.524 0.000 0.289 11 Y C 1.814 177.759 175.900 0.076 0.000 1.152 11 Y CA 1.721 59.876 58.100 0.092 0.000 1.258 11 Y CB -0.341 38.160 38.460 0.068 0.000 0.979 11 Y HN 0.762 nan 8.280 nan 0.000 0.549 12 D N -1.118 119.392 120.400 0.184 0.000 2.328 12 D HA 0.119 4.442 4.640 -0.529 0.000 0.221 12 D C 1.680 178.010 176.300 0.050 0.000 1.072 12 D CA 0.656 54.724 54.000 0.113 0.000 0.850 12 D CB -0.400 40.454 40.800 0.089 0.000 0.922 12 D HN 0.176 nan 8.370 nan 0.000 0.516 13 A N 0.292 123.116 122.820 0.006 0.000 2.119 13 A HA 0.116 4.119 4.320 -0.529 0.000 0.217 13 A C 1.997 179.519 177.584 -0.103 0.000 1.153 13 A CA 0.360 52.364 52.037 -0.056 0.000 0.692 13 A CB -0.448 18.506 19.000 -0.076 0.000 0.799 13 A HN 0.334 nan 8.150 nan 0.000 0.458 14 L N -0.094 121.070 121.223 -0.097 0.000 2.607 14 L HA 0.123 4.146 4.340 -0.529 0.000 0.228 14 L C 0.075 176.975 176.870 0.050 0.000 1.123 14 L CA -0.335 54.475 54.840 -0.050 0.000 0.890 14 L CB -0.133 41.885 42.059 -0.069 0.000 1.103 14 L HN 0.210 nan 8.230 nan 0.000 0.468 15 E N 2.072 122.286 120.200 0.024 0.000 2.415 15 E HA 0.031 4.064 4.350 -0.529 0.000 0.262 15 E C -1.623 174.872 176.600 -0.176 0.000 1.038 15 E CA -1.319 55.067 56.400 -0.024 0.000 0.921 15 E CB 0.580 30.277 29.700 -0.005 0.000 0.950 15 E HN -0.009 nan 8.360 nan 0.000 0.438 16 P HA 0.069 nan 4.420 nan 0.000 0.253 16 P C 0.320 177.509 177.300 -0.184 0.000 1.459 16 P CA 0.437 63.390 63.100 -0.246 0.000 0.908 16 P CB 0.237 31.794 31.700 -0.238 0.000 1.470 17 H N -0.891 118.261 119.070 0.137 0.000 2.379 17 H HA 0.198 4.434 4.556 -0.534 0.000 0.308 17 H C 0.289 175.943 175.328 0.544 0.000 1.047 17 H CA 0.544 56.732 56.048 0.233 0.000 1.371 17 H CB -0.115 29.671 29.762 0.041 0.000 1.449 17 H HN 0.087 nan 8.280 nan 0.000 0.564 18 F N 3.343 123.487 119.950 0.323 0.000 2.458 18 F HA 0.172 4.379 4.527 -0.535 0.000 0.336 18 F C 0.390 176.323 175.800 0.222 0.000 1.114 18 F CA -2.153 56.052 58.000 0.343 0.000 0.987 18 F CB 1.003 40.212 39.000 0.348 0.000 1.130 18 F HN 0.089 nan 8.300 nan 0.000 0.458 19 D N 3.082 123.684 120.400 0.337 0.000 2.350 19 D HA 0.053 4.376 4.640 -0.529 0.000 0.249 19 D C 0.740 177.153 176.300 0.188 0.000 1.119 19 D CA -0.330 53.778 54.000 0.180 0.000 0.886 19 D CB 1.435 42.281 40.800 0.076 0.000 1.195 19 D HN 0.724 nan 8.370 nan 0.000 0.437 20 K N 1.637 122.125 120.400 0.147 0.000 2.209 20 K HA -0.283 3.720 4.320 -0.529 0.000 0.204 20 K C 1.715 178.371 176.600 0.094 0.000 1.048 20 K CA 1.024 57.403 56.287 0.153 0.000 0.940 20 K CB -0.127 32.459 32.500 0.142 0.000 0.729 20 K HN 0.340 nan 8.250 nan 0.000 0.451 21 Q N 1.478 121.316 119.800 0.063 0.000 2.119 21 Q HA -0.072 3.950 4.340 -0.529 0.000 0.201 21 Q C 1.737 177.752 176.000 0.025 0.000 0.972 21 Q CA 2.163 57.979 55.803 0.022 0.000 0.847 21 Q CB -0.334 28.417 28.738 0.021 0.000 0.903 21 Q HN 0.367 nan 8.270 nan 0.000 0.433 22 T N 0.777 115.378 114.554 0.078 0.000 2.788 22 T HA -0.109 3.924 4.350 -0.529 0.000 0.268 22 T C 1.606 176.427 174.700 0.201 0.000 1.044 22 T CA 1.411 63.581 62.100 0.116 0.000 1.139 22 T CB -0.113 68.825 68.868 0.116 0.000 0.867 22 T HN 0.253 nan 8.240 nan 0.000 0.454 23 M N 1.094 120.826 119.600 0.219 0.000 2.065 23 M HA -0.099 4.064 4.480 -0.529 0.000 0.259 23 M C 2.339 178.598 176.300 -0.068 0.000 1.069 23 M CA 1.596 57.056 55.300 0.266 0.000 1.110 23 M CB -1.147 31.646 32.600 0.323 0.000 1.328 23 M HN 0.373 nan 8.290 nan 0.000 0.405 24 E N 0.595 120.510 120.200 -0.475 0.000 2.051 24 E HA -0.176 3.856 4.350 -0.529 0.000 0.192 24 E C 2.033 178.438 176.600 -0.325 0.000 0.991 24 E CA 1.294 57.081 56.400 -1.022 0.000 0.799 24 E CB -0.057 29.157 29.700 -0.810 0.000 0.748 24 E HN 0.471 nan 8.360 nan 0.000 0.449 25 I N 0.121 120.638 120.570 -0.088 0.000 2.179 25 I HA -0.293 3.560 4.170 -0.529 0.000 0.242 25 I C 2.572 178.829 176.117 0.233 0.000 1.088 25 I CA 1.565 62.896 61.300 0.051 0.000 1.357 25 I CB -0.503 37.551 38.000 0.090 0.000 1.051 25 I HN 0.316 nan 8.210 nan 0.000 0.409 26 H N -0.458 118.727 119.070 0.191 0.000 2.387 26 H HA -0.260 3.987 4.556 -0.516 0.000 0.299 26 H C 2.419 178.023 175.328 0.461 0.000 1.099 26 H CA 1.820 58.066 56.048 0.330 0.000 1.315 26 H CB 0.113 30.184 29.762 0.515 0.000 1.380 26 H HN 0.406 nan 8.280 nan 0.000 0.513 27 H N -0.594 118.644 119.070 0.280 0.000 2.294 27 H HA -0.083 4.179 4.556 -0.490 0.000 0.306 27 H C 2.232 177.638 175.328 0.131 0.000 1.065 27 H CA 1.743 57.891 56.048 0.167 0.000 1.343 27 H CB 0.111 29.799 29.762 -0.124 0.000 1.396 27 H HN 0.488 nan 8.280 nan 0.000 0.506 28 T N -1.431 113.115 114.554 -0.013 0.000 3.085 28 T HA 0.043 4.076 4.350 -0.529 0.000 0.263 28 T C 1.499 176.130 174.700 -0.115 0.000 1.127 28 T CA 0.346 62.374 62.100 -0.120 0.000 1.103 28 T CB 0.287 69.127 68.868 -0.047 0.000 0.921 28 T HN 0.134 nan 8.240 nan 0.000 0.510 29 K N 0.426 120.776 120.400 -0.083 0.000 2.324 29 K HA 0.250 4.253 4.320 -0.529 0.000 0.222 29 K C 2.122 178.544 176.600 -0.296 0.000 1.107 29 K CA 0.709 56.871 56.287 -0.208 0.000 0.873 29 K CB -0.696 31.645 32.500 -0.264 0.000 1.270 29 K HN 0.372 nan 8.250 nan 0.000 0.456 30 H N 0.475 119.428 119.070 -0.195 0.000 2.293 30 H HA -0.049 4.189 4.556 -0.531 0.000 0.300 30 H C 2.191 177.299 175.328 -0.368 0.000 1.082 30 H CA 2.179 57.994 56.048 -0.389 0.000 1.308 30 H CB -0.343 29.101 29.762 -0.529 0.000 1.375 30 H HN 0.404 nan 8.280 nan 0.000 0.495 31 H N -0.106 118.904 119.070 -0.099 0.000 2.353 31 H HA -0.193 4.038 4.556 -0.541 0.000 0.300 31 H C 2.282 177.576 175.328 -0.058 0.000 1.090 31 H CA 1.055 57.082 56.048 -0.034 0.000 1.327 31 H CB 0.319 30.224 29.762 0.238 0.000 1.383 31 H HN 0.258 nan 8.280 nan 0.000 0.508 32 Q N 0.241 119.990 119.800 -0.084 0.000 2.152 32 Q HA -0.130 3.893 4.340 -0.529 0.000 0.206 32 Q C 2.129 178.036 176.000 -0.154 0.000 0.985 32 Q CA 2.338 58.030 55.803 -0.184 0.000 0.863 32 Q CB -0.278 28.345 28.738 -0.191 0.000 0.904 32 Q HN 0.363 nan 8.270 nan 0.000 0.422 33 T N -0.316 114.107 114.554 -0.219 0.000 2.821 33 T HA -0.103 3.930 4.350 -0.529 0.000 0.267 33 T C 0.967 175.571 174.700 -0.159 0.000 1.046 33 T CA 1.266 63.219 62.100 -0.245 0.000 1.139 33 T CB -0.336 68.303 68.868 -0.381 0.000 0.871 33 T HN 0.342 nan 8.240 nan 0.000 0.454 34 Y N 1.037 121.346 120.300 0.016 0.000 2.200 34 Y HA -0.047 4.183 4.550 -0.534 0.000 0.290 34 Y C 2.550 178.486 175.900 0.059 0.000 1.137 34 Y CA -0.228 57.915 58.100 0.072 0.000 1.163 34 Y CB -1.194 37.351 38.460 0.141 0.000 0.988 34 Y HN 0.000 nan 8.280 nan 0.000 0.518 35 V N 0.670 120.653 119.914 0.115 0.000 2.287 35 V HA -0.330 3.473 4.120 -0.529 0.000 0.248 35 V C 2.016 178.128 176.094 0.031 0.000 1.053 35 V CA 2.165 64.443 62.300 -0.037 0.000 1.027 35 V CB -0.630 31.054 31.823 -0.231 0.000 0.646 35 V HN 0.432 nan 8.190 nan 0.000 0.447 36 N N 0.739 119.433 118.700 -0.011 0.000 2.084 36 N HA -0.134 4.289 4.740 -0.529 0.000 0.190 36 N C 1.645 177.164 175.510 0.016 0.000 1.030 36 N CA 1.499 54.539 53.050 -0.015 0.000 0.849 36 N CB -0.649 37.809 38.487 -0.047 0.000 1.012 36 N HN 0.459 nan 8.380 nan 0.000 0.423 37 N N 0.850 119.577 118.700 0.045 0.000 2.270 37 N HA 0.005 4.428 4.740 -0.529 0.000 0.181 37 N C 1.581 177.146 175.510 0.091 0.000 1.016 37 N CA 0.910 54.000 53.050 0.066 0.000 0.870 37 N CB -0.335 38.206 38.487 0.091 0.000 0.979 37 N HN 0.237 nan 8.380 nan 0.000 0.431 38 A N 1.453 124.361 122.820 0.146 0.000 1.877 38 A HA -0.117 3.886 4.320 -0.529 0.000 0.216 38 A C 2.046 179.651 177.584 0.036 0.000 1.186 38 A CA 1.282 53.417 52.037 0.163 0.000 0.620 38 A CB -0.501 18.727 19.000 0.381 0.000 0.822 38 A HN 0.192 nan 8.150 nan 0.000 0.443 39 N N 0.492 119.196 118.700 0.006 0.000 2.149 39 N HA -0.129 4.294 4.740 -0.529 0.000 0.188 39 N C 1.810 177.290 175.510 -0.050 0.000 1.019 39 N CA 1.557 54.558 53.050 -0.081 0.000 0.857 39 N CB -0.533 37.918 38.487 -0.060 0.000 0.997 39 N HN 0.482 nan 8.380 nan 0.000 0.426 40 A N 0.575 123.385 122.820 -0.016 0.000 1.930 40 A HA 0.083 4.086 4.320 -0.529 0.000 0.217 40 A C 2.286 179.864 177.584 -0.010 0.000 1.175 40 A CA 1.721 53.751 52.037 -0.012 0.000 0.627 40 A CB -0.621 18.378 19.000 -0.002 0.000 0.815 40 A HN 0.309 nan 8.150 nan 0.000 0.443 41 A N -0.578 122.241 122.820 -0.003 0.000 2.014 41 A HA 0.140 4.142 4.320 -0.529 0.000 0.218 41 A C 1.962 179.536 177.584 -0.017 0.000 1.163 41 A CA 1.092 53.128 52.037 -0.003 0.000 0.652 41 A CB -0.412 18.595 19.000 0.011 0.000 0.808 41 A HN 0.447 nan 8.150 nan 0.000 0.449 42 L N -0.592 120.607 121.223 -0.040 0.000 2.492 42 L HA -0.050 3.973 4.340 -0.529 0.000 0.223 42 L C 2.099 178.952 176.870 -0.027 0.000 1.132 42 L CA 0.384 55.196 54.840 -0.047 0.000 0.850 42 L CB -0.366 41.612 42.059 -0.136 0.000 0.966 42 L HN 0.461 nan 8.230 nan 0.000 0.454 43 E N 0.088 120.272 120.200 -0.027 0.000 2.130 43 E HA -0.244 3.789 4.350 -0.529 0.000 0.196 43 E C 2.023 178.623 176.600 0.001 0.000 0.998 43 E CA 1.726 58.116 56.400 -0.017 0.000 0.806 43 E CB -0.060 29.632 29.700 -0.015 0.000 0.738 43 E HN 0.421 nan 8.360 nan 0.000 0.459 44 S N -0.082 115.624 115.700 0.011 0.000 2.605 44 S HA 0.104 4.256 4.470 -0.529 0.000 0.217 44 S C 0.678 175.308 174.600 0.050 0.000 0.958 44 S CA -0.262 57.952 58.200 0.024 0.000 0.919 44 S CB 0.112 63.324 63.200 0.020 0.000 0.780 44 S HN 0.083 nan 8.310 nan 0.000 0.507 45 L N 2.039 123.304 121.223 0.069 0.000 2.784 45 L HA 0.405 4.428 4.340 -0.529 0.000 0.241 45 L C -1.893 175.052 176.870 0.126 0.000 1.352 45 L CA -1.787 53.144 54.840 0.151 0.000 0.911 45 L CB 1.247 43.437 42.059 0.218 0.000 1.227 45 L HN 0.064 nan 8.230 nan 0.000 0.501 46 P HA -0.213 nan 4.420 nan 0.000 0.218 46 P C 1.223 178.526 177.300 0.005 0.000 1.148 46 P CA 1.318 64.433 63.100 0.024 0.000 0.822 46 P CB 0.278 31.983 31.700 0.008 0.000 0.784 47 E N 0.332 120.517 120.200 -0.026 0.000 2.047 47 E HA -0.179 3.854 4.350 -0.529 0.000 0.191 47 E C 1.884 178.381 176.600 -0.171 0.000 0.987 47 E CA 1.269 57.578 56.400 -0.153 0.000 0.799 47 E CB -1.407 28.123 29.700 -0.282 0.000 0.752 47 E HN 0.233 nan 8.360 nan 0.000 0.449 48 F N 1.743 121.696 119.950 0.004 0.000 2.407 48 F HA 0.184 4.393 4.527 -0.530 0.000 0.299 48 F C 2.656 178.458 175.800 0.002 0.000 1.097 48 F CA 0.806 58.814 58.000 0.013 0.000 1.422 48 F CB -0.373 38.638 39.000 0.017 0.000 1.067 48 F HN 0.124 nan 8.300 nan 0.000 0.539 49 A N 0.037 122.936 122.820 0.131 0.000 2.121 49 A HA -0.135 3.868 4.320 -0.529 0.000 0.218 49 A C 1.965 179.560 177.584 0.019 0.000 1.154 49 A CA 1.370 53.414 52.037 0.012 0.000 0.679 49 A CB -0.567 18.414 19.000 -0.031 0.000 0.795 49 A HN 0.295 nan 8.150 nan 0.000 0.458 50 N N -0.317 118.411 118.700 0.048 0.000 2.409 50 N HA 0.021 4.444 4.740 -0.529 0.000 0.179 50 N C 0.023 175.593 175.510 0.100 0.000 1.032 50 N CA 0.306 53.389 53.050 0.055 0.000 0.898 50 N CB -0.309 38.193 38.487 0.025 0.000 0.971 50 N HN 0.272 nan 8.380 nan 0.000 0.441 51 L N 1.952 123.253 121.223 0.131 0.000 2.461 51 L HA 0.179 4.202 4.340 -0.529 0.000 0.272 51 L C -1.792 175.210 176.870 0.220 0.000 1.197 51 L CA -1.377 53.556 54.840 0.155 0.000 0.836 51 L CB -0.690 41.474 42.059 0.175 0.000 1.105 51 L HN -0.069 nan 8.230 nan 0.000 0.477 52 P HA -0.060 nan 4.420 nan 0.000 0.265 52 P C 0.913 178.295 177.300 0.136 0.000 1.187 52 P CA 0.048 63.234 63.100 0.143 0.000 0.766 52 P CB 0.590 32.337 31.700 0.080 0.000 0.820 53 V N 2.967 122.900 119.914 0.032 0.000 2.490 53 V HA -0.250 3.553 4.120 -0.529 0.000 0.250 53 V C 1.531 177.589 176.094 -0.061 0.000 1.061 53 V CA 2.089 64.338 62.300 -0.085 0.000 1.064 53 V CB -0.809 30.682 31.823 -0.553 0.000 0.670 53 V HN 0.517 nan 8.190 nan 0.000 0.461 54 E N -0.225 119.932 120.200 -0.073 0.000 2.347 54 E HA -0.164 3.869 4.350 -0.529 0.000 0.196 54 E C 2.052 178.648 176.600 -0.008 0.000 1.008 54 E CA 1.156 57.519 56.400 -0.063 0.000 0.852 54 E CB -0.034 29.634 29.700 -0.053 0.000 0.783 54 E HN 0.786 nan 8.360 nan 0.000 0.505 55 E N -0.090 120.130 120.200 0.033 0.000 2.127 55 E HA -0.057 3.975 4.350 -0.529 0.000 0.191 55 E C 1.815 178.464 176.600 0.081 0.000 0.964 55 E CA 0.074 56.509 56.400 0.057 0.000 0.832 55 E CB 0.071 29.814 29.700 0.071 0.000 0.790 55 E HN 0.171 nan 8.360 nan 0.000 0.465 56 L N 2.008 123.302 121.223 0.118 0.000 2.081 56 L HA -0.159 3.863 4.340 -0.529 0.000 0.212 56 L C 2.133 179.055 176.870 0.086 0.000 1.080 56 L CA 1.698 56.630 54.840 0.153 0.000 0.754 56 L CB -0.465 41.727 42.059 0.221 0.000 0.893 56 L HN 0.400 nan 8.230 nan 0.000 0.433 57 I N -3.548 117.046 120.570 0.039 0.000 3.291 57 I HA -0.017 3.836 4.170 -0.529 0.000 0.279 57 I C 1.710 177.821 176.117 -0.010 0.000 1.294 57 I CA 1.035 62.334 61.300 -0.003 0.000 1.428 57 I CB -1.081 36.889 38.000 -0.051 0.000 1.070 57 I HN 0.359 nan 8.210 nan 0.000 0.478 58 T N -2.618 111.943 114.554 0.011 0.000 3.129 58 T HA 0.198 4.230 4.350 -0.529 0.000 0.251 58 T C 1.180 175.901 174.700 0.034 0.000 1.117 58 T CA 0.057 62.164 62.100 0.013 0.000 1.034 58 T CB -0.112 68.767 68.868 0.019 0.000 0.968 58 T HN 0.412 nan 8.240 nan 0.000 0.526 59 K N 0.401 120.834 120.400 0.055 0.000 2.592 59 K HA 0.403 4.406 4.320 -0.529 0.000 0.203 59 K C 1.099 177.730 176.600 0.052 0.000 1.070 59 K CA -0.158 56.181 56.287 0.085 0.000 1.062 59 K CB 0.369 32.969 32.500 0.166 0.000 0.814 59 K HN 0.282 nan 8.250 nan 0.000 0.502 60 L N 0.766 121.993 121.223 0.007 0.000 2.127 60 L HA -0.206 3.816 4.340 -0.529 0.000 0.211 60 L C 1.338 178.187 176.870 -0.036 0.000 1.089 60 L CA 1.229 56.046 54.840 -0.037 0.000 0.757 60 L CB -0.201 41.842 42.059 -0.026 0.000 0.899 60 L HN 0.190 nan 8.230 nan 0.000 0.434 61 D N -0.485 119.915 120.400 0.000 0.000 2.348 61 D HA -0.135 4.188 4.640 -0.529 0.000 0.216 61 D C 2.006 178.320 176.300 0.023 0.000 0.970 61 D CA 0.755 54.759 54.000 0.007 0.000 0.889 61 D CB 0.141 40.951 40.800 0.016 0.000 0.912 61 D HN 0.434 nan 8.370 nan 0.000 0.524 62 Q N -0.300 119.530 119.800 0.050 0.000 2.425 62 Q HA 0.137 4.160 4.340 -0.529 0.000 0.204 62 Q C 0.582 176.638 176.000 0.094 0.000 0.933 62 Q CA -0.042 55.836 55.803 0.124 0.000 0.939 62 Q CB 0.559 29.440 28.738 0.239 0.000 1.044 62 Q HN 0.242 nan 8.270 nan 0.000 0.513 63 L N 1.394 122.540 121.223 -0.129 0.000 2.472 63 L HA 0.193 4.216 4.340 -0.529 0.000 0.260 63 L C -2.025 174.782 176.870 -0.105 0.000 1.209 63 L CA -2.070 52.585 54.840 -0.309 0.000 0.817 63 L CB -0.027 41.796 42.059 -0.394 0.000 1.106 63 L HN -0.093 nan 8.230 nan 0.000 0.479 64 P HA -0.045 nan 4.420 nan 0.000 0.267 64 P C -0.035 177.244 177.300 -0.034 0.000 1.200 64 P CA 0.111 63.196 63.100 -0.025 0.000 0.772 64 P CB 0.693 32.385 31.700 -0.013 0.000 0.855 65 A N 3.713 126.526 122.820 -0.012 0.000 1.903 65 A HA -0.247 3.756 4.320 -0.529 0.000 0.219 65 A C 1.590 179.167 177.584 -0.011 0.000 1.191 65 A CA 2.356 54.388 52.037 -0.009 0.000 0.638 65 A CB -1.324 17.676 19.000 0.001 0.000 0.823 65 A HN 0.672 nan 8.150 nan 0.000 0.451 66 D N -1.346 119.049 120.400 -0.009 0.000 2.349 66 D HA -0.035 4.288 4.640 -0.529 0.000 0.224 66 D C 1.218 177.510 176.300 -0.012 0.000 1.029 66 D CA 0.649 54.646 54.000 -0.005 0.000 0.879 66 D CB -0.078 40.722 40.800 0.000 0.000 0.906 66 D HN 0.348 nan 8.370 nan 0.000 0.528 67 K N 0.282 120.663 120.400 -0.031 0.000 2.360 67 K HA 0.153 4.156 4.320 -0.529 0.000 0.196 67 K C 1.634 178.203 176.600 -0.050 0.000 1.049 67 K CA -0.009 56.251 56.287 -0.046 0.000 1.049 67 K CB 0.592 33.041 32.500 -0.086 0.000 0.881 67 K HN 0.100 nan 8.250 nan 0.000 0.542 68 K N 0.661 121.033 120.400 -0.047 0.000 2.026 68 K HA -0.065 3.938 4.320 -0.529 0.000 0.208 68 K C 2.024 178.617 176.600 -0.012 0.000 1.048 68 K CA 1.756 58.017 56.287 -0.043 0.000 0.929 68 K CB -0.116 32.365 32.500 -0.031 0.000 0.713 68 K HN -0.015 nan 8.250 nan 0.000 0.439 69 T N 0.569 115.125 114.554 0.004 0.000 2.737 69 T HA -0.116 3.917 4.350 -0.529 0.000 0.265 69 T C 1.868 176.592 174.700 0.040 0.000 1.038 69 T CA 1.258 63.373 62.100 0.026 0.000 1.144 69 T CB -0.230 68.656 68.868 0.031 0.000 0.866 69 T HN 0.060 nan 8.240 nan 0.000 0.434 70 V N 0.920 120.856 119.914 0.036 0.000 2.515 70 V HA -0.001 3.802 4.120 -0.529 0.000 0.250 70 V C 2.075 178.208 176.094 0.065 0.000 1.058 70 V CA 1.464 63.798 62.300 0.057 0.000 1.064 70 V CB -0.418 31.433 31.823 0.047 0.000 0.675 70 V HN 0.468 nan 8.190 nan 0.000 0.461 71 L N -0.260 120.986 121.223 0.038 0.000 2.270 71 L HA 0.028 4.051 4.340 -0.529 0.000 0.210 71 L C 2.659 179.559 176.870 0.048 0.000 1.104 71 L CA 1.374 56.245 54.840 0.052 0.000 0.804 71 L CB -0.533 41.531 42.059 0.010 0.000 0.937 71 L HN 0.311 nan 8.230 nan 0.000 0.450 72 R N 0.531 121.047 120.500 0.028 0.000 2.083 72 R HA -0.195 3.828 4.340 -0.529 0.000 0.237 72 R C 1.988 178.306 176.300 0.032 0.000 1.137 72 R CA 1.976 58.089 56.100 0.022 0.000 0.951 72 R CB -0.092 30.222 30.300 0.022 0.000 0.851 72 R HN 0.346 nan 8.270 nan 0.000 0.434 73 N N 0.463 119.200 118.700 0.061 0.000 2.135 73 N HA -0.105 4.318 4.740 -0.529 0.000 0.186 73 N C 1.329 176.856 175.510 0.027 0.000 1.027 73 N CA 1.396 54.494 53.050 0.080 0.000 0.849 73 N CB -0.417 38.155 38.487 0.141 0.000 1.002 73 N HN 0.342 nan 8.380 nan 0.000 0.425 74 N N 0.662 119.422 118.700 0.100 0.000 2.251 74 N HA 0.061 4.484 4.740 -0.529 0.000 0.181 74 N C 1.627 177.227 175.510 0.149 0.000 1.019 74 N CA 0.795 53.945 53.050 0.166 0.000 0.862 74 N CB -0.128 38.507 38.487 0.246 0.000 0.992 74 N HN 0.147 nan 8.380 nan 0.000 0.429 75 A N 1.087 124.005 122.820 0.163 0.000 1.933 75 A HA -0.004 3.998 4.320 -0.529 0.000 0.218 75 A C 2.323 179.917 177.584 0.016 0.000 1.175 75 A CA 1.901 54.036 52.037 0.165 0.000 0.628 75 A CB -1.135 17.984 19.000 0.197 0.000 0.814 75 A HN 0.352 nan 8.150 nan 0.000 0.444 76 G N -0.458 108.319 108.800 -0.038 0.000 2.421 76 G HA2 0.001 3.644 3.960 -0.529 0.000 0.216 76 G HA3 0.001 3.644 3.960 -0.529 0.000 0.216 76 G C 1.542 176.316 174.900 -0.209 0.000 1.171 76 G CA 1.261 46.285 45.100 -0.125 0.000 0.775 76 G HN 0.696 nan 8.290 nan 0.000 0.543 77 G N -0.122 108.498 108.800 -0.300 0.000 2.418 77 G HA2 -0.275 3.368 3.960 -0.529 0.000 0.217 77 G HA3 -0.275 3.368 3.960 -0.529 0.000 0.217 77 G C 1.655 176.539 174.900 -0.028 0.000 1.158 77 G CA 1.435 46.211 45.100 -0.541 0.000 0.771 77 G HN 0.527 nan 8.290 nan 0.000 0.545 78 H N 1.399 120.458 119.070 -0.020 0.000 2.321 78 H HA 0.139 4.376 4.556 -0.532 0.000 0.300 78 H C 2.672 177.994 175.328 -0.010 0.000 1.087 78 H CA 1.704 57.831 56.048 0.132 0.000 1.319 78 H CB -0.562 29.221 29.762 0.034 0.000 1.379 78 H HN 0.262 nan 8.280 nan 0.000 0.501 79 A N 0.745 123.437 122.820 -0.214 0.000 1.877 79 A HA -0.210 3.792 4.320 -0.529 0.000 0.216 79 A C 2.308 179.713 177.584 -0.299 0.000 1.186 79 A CA 1.777 53.629 52.037 -0.309 0.000 0.620 79 A CB -0.442 18.399 19.000 -0.266 0.000 0.822 79 A HN 0.540 nan 8.150 nan 0.000 0.443 80 N N -0.519 117.949 118.700 -0.387 0.000 2.142 80 N HA -0.123 4.300 4.740 -0.529 0.000 0.186 80 N C 1.530 176.695 175.510 -0.576 0.000 1.023 80 N CA 1.771 54.425 53.050 -0.659 0.000 0.852 80 N CB -0.694 37.016 38.487 -1.295 0.000 0.998 80 N HN 0.733 nan 8.380 nan 0.000 0.424 81 H N 0.200 119.034 119.070 -0.394 0.000 2.389 81 H HA 0.116 4.350 4.556 -0.537 0.000 0.299 81 H C 2.131 177.160 175.328 -0.499 0.000 1.081 81 H CA 1.462 57.183 56.048 -0.545 0.000 1.345 81 H CB -0.086 29.186 29.762 -0.816 0.000 1.393 81 H HN 0.110 nan 8.280 nan 0.000 0.520 82 S N 0.660 116.309 115.700 -0.085 0.000 2.383 82 S HA -0.129 4.024 4.470 -0.529 0.000 0.229 82 S C 2.112 176.753 174.600 0.068 0.000 1.030 82 S CA 0.932 59.222 58.200 0.150 0.000 1.002 82 S CB -0.217 63.013 63.200 0.050 0.000 0.829 82 S HN 0.324 nan 8.310 nan 0.000 0.467 83 L N 0.434 121.633 121.223 -0.039 0.000 2.072 83 L HA -0.015 4.007 4.340 -0.529 0.000 0.205 83 L C 2.066 178.993 176.870 0.095 0.000 1.079 83 L CA 1.762 56.616 54.840 0.022 0.000 0.752 83 L CB -0.889 41.163 42.059 -0.013 0.000 0.906 83 L HN 0.294 nan 8.230 nan 0.000 0.436 84 F N 0.214 120.063 119.950 -0.169 0.000 2.126 84 F HA -0.239 3.993 4.527 -0.491 0.000 0.299 84 F C 2.030 177.850 175.800 0.034 0.000 1.096 84 F CA 1.699 59.634 58.000 -0.108 0.000 1.255 84 F CB -0.718 38.128 39.000 -0.256 0.000 0.997 84 F HN 0.120 nan 8.300 nan 0.000 0.479 85 W N 0.626 122.048 121.300 0.204 0.000 2.402 85 W HA -0.088 4.217 4.660 -0.593 0.000 0.286 85 W C 2.264 178.841 176.519 0.097 0.000 1.221 85 W CA 0.692 58.112 57.345 0.125 0.000 1.257 85 W CB -0.479 29.052 29.460 0.118 0.000 1.120 85 W HN -0.137 nan 8.180 nan 0.000 0.551 86 K N -0.057 120.503 120.400 0.266 0.000 2.280 86 K HA -0.045 3.958 4.320 -0.529 0.000 0.202 86 K C 2.056 178.734 176.600 0.130 0.000 1.047 86 K CA 1.153 57.543 56.287 0.172 0.000 0.942 86 K CB -0.547 32.032 32.500 0.131 0.000 0.739 86 K HN 0.219 nan 8.250 nan 0.000 0.457 87 G N 0.805 109.657 108.800 0.086 0.000 3.233 87 G HA2 0.138 3.780 3.960 -0.529 0.000 0.227 87 G HA3 0.138 3.780 3.960 -0.529 0.000 0.227 87 G C 0.085 174.931 174.900 -0.091 0.000 1.175 87 G CA -0.255 44.849 45.100 0.007 0.000 0.781 87 G HN 0.009 nan 8.290 nan 0.000 0.542 88 L N 0.584 121.790 121.223 -0.029 0.000 2.305 88 L HA 0.646 4.668 4.340 -0.529 0.000 0.284 88 L C -0.173 176.642 176.870 -0.091 0.000 1.013 88 L CA -0.631 54.129 54.840 -0.133 0.000 0.819 88 L CB 1.927 43.905 42.059 -0.135 0.000 1.227 88 L HN -0.080 nan 8.230 nan 0.000 0.417 89 K N 3.081 123.366 120.400 -0.191 0.000 2.583 89 K HA 0.352 4.355 4.320 -0.529 0.000 0.260 89 K C -1.437 175.072 176.600 -0.152 0.000 0.931 89 K CA -0.802 55.410 56.287 -0.125 0.000 0.849 89 K CB 2.217 34.705 32.500 -0.020 0.000 1.347 89 K HN 0.432 nan 8.250 nan 0.000 0.425 90 K N 0.306 120.644 120.400 -0.104 0.000 2.107 90 K HA 0.413 4.415 4.320 -0.529 0.000 0.251 90 K C 0.692 177.277 176.600 -0.026 0.000 1.012 90 K CA 0.586 56.833 56.287 -0.068 0.000 0.920 90 K CB 1.012 33.511 32.500 -0.001 0.000 1.033 90 K HN 0.841 nan 8.250 nan 0.000 0.478 91 G N 0.488 109.283 108.800 -0.009 0.000 2.176 91 G HA2 -0.284 3.359 3.960 -0.529 0.000 0.253 91 G HA3 -0.284 3.359 3.960 -0.529 0.000 0.253 91 G C 0.257 175.175 174.900 0.030 0.000 0.979 91 G CA 0.586 45.695 45.100 0.015 0.000 0.641 91 G HN 0.732 nan 8.290 nan 0.000 0.530 92 T N -1.541 113.039 114.554 0.042 0.000 2.874 92 T HA 0.644 4.676 4.350 -0.529 0.000 0.281 92 T C -0.016 174.769 174.700 0.141 0.000 0.994 92 T CA 0.489 62.647 62.100 0.096 0.000 1.015 92 T CB 2.127 71.076 68.868 0.135 0.000 1.028 92 T HN 0.412 nan 8.240 nan 0.000 0.523 93 T N 3.035 117.657 114.554 0.114 0.000 2.840 93 T HA 0.410 4.443 4.350 -0.529 0.000 0.287 93 T C -0.376 174.280 174.700 -0.074 0.000 0.991 93 T CA -0.684 61.431 62.100 0.025 0.000 0.964 93 T CB 1.038 69.895 68.868 -0.018 0.000 0.954 93 T HN 0.728 nan 8.240 nan 0.000 0.438 94 L N 5.409 126.400 121.223 -0.386 0.000 2.559 94 L HA 0.315 4.337 4.340 -0.529 0.000 0.274 94 L C 0.208 176.853 176.870 -0.375 0.000 1.205 94 L CA 0.942 55.361 54.840 -0.702 0.000 0.907 94 L CB -0.407 40.797 42.059 -1.425 0.000 1.153 94 L HN 0.862 nan 8.230 nan 0.000 0.490 95 Q N 3.661 123.308 119.800 -0.254 0.000 2.832 95 Q HA 0.694 4.717 4.340 -0.529 0.000 0.322 95 Q C 0.200 176.137 176.000 -0.106 0.000 0.842 95 Q CA -0.704 55.005 55.803 -0.156 0.000 0.780 95 Q CB 0.339 29.022 28.738 -0.092 0.000 1.411 95 Q HN 0.999 nan 8.270 nan 0.000 0.490 96 G N 0.980 109.741 108.800 -0.065 0.000 2.582 96 G HA2 -0.337 3.306 3.960 -0.529 0.000 0.288 96 G HA3 -0.337 3.306 3.960 -0.529 0.000 0.288 96 G C 0.059 174.953 174.900 -0.010 0.000 1.247 96 G CA 0.698 45.785 45.100 -0.021 0.000 0.972 96 G HN 0.781 nan 8.290 nan 0.000 0.557 97 D N -0.313 120.122 120.400 0.059 0.000 2.144 97 D HA -0.034 4.289 4.640 -0.529 0.000 0.199 97 D C 2.536 178.876 176.300 0.066 0.000 0.984 97 D CA 1.408 55.487 54.000 0.133 0.000 0.834 97 D CB -0.169 40.786 40.800 0.258 0.000 0.955 97 D HN 0.301 nan 8.370 nan 0.000 0.465 98 L N 1.287 122.489 121.223 -0.035 0.000 2.056 98 L HA -0.100 3.923 4.340 -0.529 0.000 0.207 98 L C 2.059 178.707 176.870 -0.370 0.000 1.078 98 L CA 1.728 56.337 54.840 -0.385 0.000 0.749 98 L CB -0.457 41.452 42.059 -0.250 0.000 0.901 98 L HN -0.153 nan 8.230 nan 0.000 0.433 99 K N -0.600 119.632 120.400 -0.281 0.000 2.063 99 K HA -0.178 3.824 4.320 -0.529 0.000 0.208 99 K C 1.952 178.428 176.600 -0.206 0.000 1.048 99 K CA 1.406 57.511 56.287 -0.303 0.000 0.928 99 K CB -0.222 32.114 32.500 -0.273 0.000 0.713 99 K HN 0.440 nan 8.250 nan 0.000 0.442 100 A N 0.964 123.704 122.820 -0.133 0.000 1.902 100 A HA -0.073 3.930 4.320 -0.529 0.000 0.217 100 A C 2.302 179.847 177.584 -0.065 0.000 1.181 100 A CA 1.790 53.784 52.037 -0.072 0.000 0.623 100 A CB -0.701 18.285 19.000 -0.023 0.000 0.818 100 A HN 0.489 nan 8.150 nan 0.000 0.443 101 A N -0.215 122.545 122.820 -0.100 0.000 1.969 101 A HA -0.001 4.002 4.320 -0.529 0.000 0.218 101 A C 2.092 179.625 177.584 -0.085 0.000 1.169 101 A CA 1.315 53.301 52.037 -0.084 0.000 0.635 101 A CB -0.533 18.369 19.000 -0.163 0.000 0.810 101 A HN 0.492 nan 8.150 nan 0.000 0.445 102 I N -0.484 120.000 120.570 -0.144 0.000 2.179 102 I HA -0.265 3.588 4.170 -0.529 0.000 0.242 102 I C 2.493 178.682 176.117 0.121 0.000 1.088 102 I CA 1.635 62.930 61.300 -0.008 0.000 1.357 102 I CB -0.453 37.353 38.000 -0.323 0.000 1.051 102 I HN 0.427 nan 8.210 nan 0.000 0.409 103 E N 0.417 120.614 120.200 -0.004 0.000 2.085 103 E HA -0.276 3.756 4.350 -0.529 0.000 0.194 103 E C 2.288 178.907 176.600 0.033 0.000 0.994 103 E CA 1.102 57.514 56.400 0.019 0.000 0.801 103 E CB -0.155 29.526 29.700 -0.031 0.000 0.743 103 E HN 0.354 nan 8.360 nan 0.000 0.453 104 R N 0.884 121.386 120.500 0.005 0.000 2.073 104 R HA -0.164 3.859 4.340 -0.529 0.000 0.234 104 R C 1.104 177.379 176.300 -0.043 0.000 1.134 104 R CA 1.917 58.011 56.100 -0.011 0.000 0.952 104 R CB 0.042 30.337 30.300 -0.009 0.000 0.850 104 R HN 0.066 nan 8.270 nan 0.000 0.433 105 D N -0.924 119.420 120.400 -0.092 0.000 2.305 105 D HA -0.021 4.302 4.640 -0.529 0.000 0.206 105 D C 0.691 176.682 176.300 -0.515 0.000 0.974 105 D CA 0.843 54.653 54.000 -0.317 0.000 0.871 105 D CB 0.232 40.771 40.800 -0.434 0.000 0.947 105 D HN 0.279 nan 8.370 nan 0.000 0.516 106 F N -1.069 118.910 119.950 0.047 0.000 2.706 106 F HA 0.333 4.543 4.527 -0.528 0.000 0.313 106 F C 1.916 177.747 175.800 0.053 0.000 1.096 106 F CA 0.057 58.106 58.000 0.083 0.000 1.219 106 F CB 0.991 40.087 39.000 0.160 0.000 1.051 106 F HN -0.002 nan 8.300 nan 0.000 0.568 107 G N 0.779 109.667 108.800 0.146 0.000 2.417 107 G HA2 -0.278 3.365 3.960 -0.529 0.000 0.233 107 G HA3 -0.278 3.365 3.960 -0.529 0.000 0.233 107 G C 0.367 175.312 174.900 0.075 0.000 1.103 107 G CA 0.379 45.533 45.100 0.090 0.000 0.647 107 G HN 0.847 nan 8.290 nan 0.000 0.512 108 S N -2.118 113.645 115.700 0.104 0.000 2.587 108 S HA 0.611 4.764 4.470 -0.529 0.000 0.269 108 S C 0.704 175.331 174.600 0.045 0.000 1.154 108 S CA 0.380 58.605 58.200 0.042 0.000 0.824 108 S CB 1.425 64.633 63.200 0.013 0.000 1.118 108 S HN 1.047 nan 8.310 nan 0.000 0.462 109 V N 1.125 121.018 119.914 -0.035 0.000 2.343 109 V HA -0.130 3.673 4.120 -0.529 0.000 0.247 109 V C 2.371 178.435 176.094 -0.050 0.000 1.051 109 V CA 2.596 64.856 62.300 -0.066 0.000 1.036 109 V CB -1.099 30.613 31.823 -0.185 0.000 0.654 109 V HN 1.047 nan 8.190 nan 0.000 0.451 110 D N -0.057 120.294 120.400 -0.082 0.000 2.144 110 D HA -0.165 4.158 4.640 -0.529 0.000 0.199 110 D C 1.982 178.238 176.300 -0.073 0.000 0.984 110 D CA 1.216 55.148 54.000 -0.113 0.000 0.834 110 D CB -0.068 40.679 40.800 -0.088 0.000 0.955 110 D HN 0.353 nan 8.370 nan 0.000 0.465 111 N N -0.409 118.293 118.700 0.003 0.000 2.058 111 N HA -0.165 4.258 4.740 -0.529 0.000 0.191 111 N C 1.602 177.130 175.510 0.031 0.000 1.037 111 N CA 0.816 53.898 53.050 0.053 0.000 0.848 111 N CB -0.723 37.844 38.487 0.133 0.000 1.021 111 N HN 0.306 nan 8.380 nan 0.000 0.422 112 F N 2.169 122.027 119.950 -0.152 0.000 2.091 112 F HA -0.183 4.025 4.527 -0.532 0.000 0.299 112 F C 1.922 177.604 175.800 -0.197 0.000 1.103 112 F CA 1.584 59.302 58.000 -0.470 0.000 1.228 112 F CB -0.199 38.351 39.000 -0.750 0.000 0.984 112 F HN -0.078 nan 8.300 nan 0.000 0.477 113 K N 0.452 120.531 120.400 -0.534 0.000 2.057 113 K HA -0.123 3.880 4.320 -0.529 0.000 0.207 113 K C 2.397 178.886 176.600 -0.185 0.000 1.049 113 K CA 1.236 57.155 56.287 -0.613 0.000 0.931 113 K CB -0.669 31.389 32.500 -0.736 0.000 0.714 113 K HN 0.401 nan 8.250 nan 0.000 0.440 114 A N 1.601 124.342 122.820 -0.131 0.000 1.908 114 A HA -0.265 3.738 4.320 -0.529 0.000 0.218 114 A C 2.084 179.661 177.584 -0.011 0.000 1.181 114 A CA 1.911 53.931 52.037 -0.028 0.000 0.627 114 A CB -0.485 18.505 19.000 -0.016 0.000 0.818 114 A HN 0.440 nan 8.150 nan 0.000 0.445 115 E N -1.534 118.640 120.200 -0.043 0.000 2.072 115 E HA -0.172 3.861 4.350 -0.529 0.000 0.191 115 E C 1.765 178.358 176.600 -0.011 0.000 0.985 115 E CA 1.107 57.511 56.400 0.006 0.000 0.801 115 E CB -0.270 29.478 29.700 0.081 0.000 0.750 115 E HN 0.590 nan 8.360 nan 0.000 0.452 116 F N 1.930 121.730 119.950 -0.251 0.000 2.095 116 F HA -0.179 4.031 4.527 -0.529 0.000 0.298 116 F C 2.067 177.824 175.800 -0.071 0.000 1.104 116 F CA 1.841 59.737 58.000 -0.173 0.000 1.232 116 F CB 0.034 38.845 39.000 -0.315 0.000 0.987 116 F HN 0.044 nan 8.300 nan 0.000 0.475 117 E N -0.050 120.276 120.200 0.211 0.000 2.085 117 E HA -0.253 3.780 4.350 -0.529 0.000 0.194 117 E C 2.221 178.795 176.600 -0.042 0.000 0.994 117 E CA 1.125 57.594 56.400 0.115 0.000 0.801 117 E CB -0.305 29.502 29.700 0.178 0.000 0.743 117 E HN 0.401 nan 8.360 nan 0.000 0.453 118 K N 0.452 120.833 120.400 -0.031 0.000 2.097 118 K HA -0.086 3.917 4.320 -0.529 0.000 0.205 118 K C 2.121 178.665 176.600 -0.093 0.000 1.050 118 K CA 0.948 57.208 56.287 -0.046 0.000 0.938 118 K CB -0.035 32.458 32.500 -0.013 0.000 0.718 118 K HN 0.036 nan 8.250 nan 0.000 0.442 119 A N 0.984 123.715 122.820 -0.149 0.000 1.897 119 A HA -0.049 3.954 4.320 -0.529 0.000 0.215 119 A C 2.282 179.713 177.584 -0.255 0.000 1.181 119 A CA 1.663 53.592 52.037 -0.180 0.000 0.620 119 A CB -0.484 18.398 19.000 -0.197 0.000 0.821 119 A HN 0.358 nan 8.150 nan 0.000 0.443 120 A N -0.108 122.478 122.820 -0.389 0.000 1.933 120 A HA 0.156 4.159 4.320 -0.529 0.000 0.218 120 A C 2.430 179.861 177.584 -0.254 0.000 1.175 120 A CA 2.052 53.851 52.037 -0.396 0.000 0.628 120 A CB -0.844 17.868 19.000 -0.480 0.000 0.814 120 A HN 1.020 nan 8.150 nan 0.000 0.444 121 A N -0.904 121.806 122.820 -0.182 0.000 2.016 121 A HA 0.092 4.094 4.320 -0.529 0.000 0.217 121 A C 2.150 179.689 177.584 -0.075 0.000 1.162 121 A CA 1.614 53.575 52.037 -0.127 0.000 0.662 121 A CB -0.376 18.572 19.000 -0.086 0.000 0.812 121 A HN 0.438 nan 8.150 nan 0.000 0.450 122 S N -0.603 115.057 115.700 -0.067 0.000 2.575 122 S HA 0.099 4.252 4.470 -0.529 0.000 0.215 122 S C 0.960 175.565 174.600 0.009 0.000 0.966 122 S CA -0.202 57.990 58.200 -0.014 0.000 0.911 122 S CB -0.101 63.088 63.200 -0.018 0.000 0.780 122 S HN 0.502 nan 8.310 nan 0.000 0.514 123 R N 2.145 122.619 120.500 -0.045 0.000 2.357 123 R HA 0.184 4.207 4.340 -0.529 0.000 0.330 123 R C -0.897 175.391 176.300 -0.020 0.000 1.102 123 R CA -0.674 55.402 56.100 -0.040 0.000 0.974 123 R CB -1.378 28.854 30.300 -0.114 0.000 1.002 123 R HN 0.089 nan 8.270 nan 0.000 0.463 124 F N 4.949 124.837 119.950 -0.103 0.000 2.427 124 F HA 0.484 4.694 4.527 -0.527 0.000 0.352 124 F C 1.246 176.964 175.800 -0.136 0.000 1.100 124 F CA 1.361 59.298 58.000 -0.105 0.000 1.191 124 F CB 0.753 39.706 39.000 -0.078 0.000 1.128 124 F HN 0.874 nan 8.300 nan 0.000 0.533 125 G N 3.307 111.616 108.800 -0.818 0.000 2.512 125 G HA2 -0.181 3.461 3.960 -0.529 0.000 0.240 125 G HA3 -0.181 3.461 3.960 -0.529 0.000 0.240 125 G C -0.734 173.840 174.900 -0.543 0.000 1.246 125 G CA -0.371 44.361 45.100 -0.613 0.000 0.919 125 G HN 0.839 nan 8.290 nan 0.000 0.577 126 S N 0.496 115.813 115.700 -0.638 0.000 2.585 126 S HA 0.828 4.980 4.470 -0.529 0.000 0.277 126 S C 0.710 174.931 174.600 -0.632 0.000 1.241 126 S CA 0.883 58.479 58.200 -1.007 0.000 1.041 126 S CB 1.214 63.258 63.200 -1.926 0.000 0.987 126 S HN 2.281 nan 8.310 nan 0.000 0.512 127 G N 0.608 109.107 108.800 -0.501 0.000 2.344 127 G HA2 0.408 4.051 3.960 -0.529 0.000 0.282 127 G HA3 0.408 4.051 3.960 -0.529 0.000 0.282 127 G C -2.631 172.183 174.900 -0.144 0.000 1.281 127 G CA -0.897 44.199 45.100 -0.006 0.000 0.877 127 G HN 0.548 nan 8.290 nan 0.000 0.494 128 W N -0.111 121.090 121.300 -0.165 0.000 3.032 128 W HA 0.771 5.105 4.660 -0.543 0.000 0.335 128 W C 0.101 176.248 176.519 -0.620 0.000 1.154 128 W CA -0.235 56.805 57.345 -0.507 0.000 1.204 128 W CB 2.432 31.444 29.460 -0.748 0.000 1.416 128 W HN 0.946 nan 8.180 nan 0.000 0.521 129 A N 1.868 124.325 122.820 -0.606 0.000 2.317 129 A HA 0.919 4.922 4.320 -0.529 0.000 0.327 129 A C -1.855 175.351 177.584 -0.631 0.000 1.178 129 A CA -0.508 51.151 52.037 -0.630 0.000 0.817 129 A CB 0.522 18.991 19.000 -0.885 0.000 1.189 129 A HN 0.639 nan 8.150 nan 0.000 0.489 130 W N 0.845 122.175 121.300 0.050 0.000 2.950 130 W HA 0.575 4.913 4.660 -0.537 0.000 0.340 130 W C -0.838 175.944 176.519 0.438 0.000 1.139 130 W CA -0.708 56.809 57.345 0.287 0.000 1.188 130 W CB 1.704 31.259 29.460 0.158 0.000 1.426 130 W HN 0.511 nan 8.180 nan 0.000 0.531 131 L N 4.246 125.947 121.223 0.796 0.000 2.262 131 L HA 0.719 4.742 4.340 -0.529 0.000 0.288 131 L C -0.404 176.733 176.870 0.446 0.000 1.035 131 L CA -0.808 54.414 54.840 0.637 0.000 0.820 131 L CB 0.176 42.580 42.059 0.575 0.000 1.204 131 L HN 0.332 nan 8.230 nan 0.000 0.424 132 V N 3.080 123.221 119.914 0.379 0.000 2.815 132 V HA 0.641 4.444 4.120 -0.529 0.000 0.314 132 V C -0.751 175.511 176.094 0.280 0.000 1.064 132 V CA -1.024 61.428 62.300 0.253 0.000 0.952 132 V CB 1.862 33.775 31.823 0.151 0.000 1.020 132 V HN 0.692 nan 8.190 nan 0.000 0.439 133 L N 3.055 124.453 121.223 0.293 0.000 2.280 133 L HA 0.553 4.576 4.340 -0.529 0.000 0.287 133 L C 0.088 177.084 176.870 0.209 0.000 1.023 133 L CA -0.062 54.953 54.840 0.291 0.000 0.819 133 L CB 0.936 43.222 42.059 0.378 0.000 1.212 133 L HN 0.765 nan 8.230 nan 0.000 0.420 134 K N 5.019 125.512 120.400 0.155 0.000 2.360 134 K HA 0.508 4.511 4.320 -0.529 0.000 0.235 134 K C 0.791 177.438 176.600 0.079 0.000 1.077 134 K CA 0.223 56.572 56.287 0.104 0.000 1.035 134 K CB 0.693 33.244 32.500 0.085 0.000 1.623 134 K HN 0.945 nan 8.250 nan 0.000 0.462 135 G N 2.884 111.724 108.800 0.067 0.000 3.181 135 G HA2 -0.342 3.301 3.960 -0.529 0.000 0.322 135 G HA3 -0.342 3.301 3.960 -0.529 0.000 0.322 135 G C 0.417 175.343 174.900 0.043 0.000 1.246 135 G CA 0.483 45.606 45.100 0.038 0.000 0.989 135 G HN 0.596 nan 8.290 nan 0.000 0.607 136 D N 1.508 121.934 120.400 0.043 0.000 2.431 136 D HA 0.287 4.610 4.640 -0.529 0.000 0.213 136 D C 0.739 177.082 176.300 0.072 0.000 1.130 136 D CA 0.451 54.480 54.000 0.049 0.000 0.834 136 D CB 0.861 41.675 40.800 0.025 0.000 0.985 136 D HN 0.434 nan 8.370 nan 0.000 0.504 137 K N 0.799 121.244 120.400 0.076 0.000 2.468 137 K HA 0.396 4.399 4.320 -0.529 0.000 0.252 137 K C -0.787 175.866 176.600 0.089 0.000 0.932 137 K CA -0.603 55.716 56.287 0.053 0.000 0.794 137 K CB 2.234 34.734 32.500 -0.001 0.000 1.241 137 K HN -0.144 nan 8.250 nan 0.000 0.428 138 L N 2.615 123.887 121.223 0.082 0.000 2.397 138 L HA 0.520 4.543 4.340 -0.529 0.000 0.271 138 L C 0.054 177.016 176.870 0.154 0.000 1.148 138 L CA -0.133 54.810 54.840 0.172 0.000 0.825 138 L CB 1.261 43.455 42.059 0.224 0.000 1.117 138 L HN 0.760 nan 8.230 nan 0.000 0.456 139 A N 2.687 125.720 122.820 0.355 0.000 2.594 139 A HA 0.747 4.749 4.320 -0.529 0.000 0.291 139 A C -1.279 176.647 177.584 0.570 0.000 1.105 139 A CA -0.501 51.787 52.037 0.418 0.000 0.694 139 A CB 1.775 20.912 19.000 0.229 0.000 1.291 139 A HN 0.307 nan 8.150 nan 0.000 0.410 140 V N 1.509 121.762 119.914 0.566 0.000 2.394 140 V HA 0.605 4.408 4.120 -0.529 0.000 0.282 140 V C 0.062 176.333 176.094 0.294 0.000 1.031 140 V CA -0.085 62.486 62.300 0.451 0.000 0.881 140 V CB 0.934 32.993 31.823 0.392 0.000 0.982 140 V HN 1.297 nan 8.190 nan 0.000 0.451 141 V N 2.343 122.427 119.914 0.283 0.000 3.160 141 V HA 1.026 4.829 4.120 -0.529 0.000 0.310 141 V C -0.388 175.858 176.094 0.254 0.000 1.181 141 V CA -0.565 61.873 62.300 0.231 0.000 1.047 141 V CB 2.273 34.227 31.823 0.218 0.000 1.068 141 V HN 0.900 nan 8.190 nan 0.000 0.441 142 S N 0.546 116.371 115.700 0.208 0.000 2.595 142 S HA 0.946 5.098 4.470 -0.529 0.000 0.281 142 S C -0.382 174.372 174.600 0.255 0.000 1.117 142 S CA 0.030 58.351 58.200 0.202 0.000 0.873 142 S CB 1.941 65.156 63.200 0.024 0.000 1.108 142 S HN 2.150 nan 8.310 nan 0.000 0.477 143 T N -1.318 113.431 114.554 0.324 0.000 2.901 143 T HA 0.852 4.885 4.350 -0.529 0.000 0.293 143 T C -0.176 174.662 174.700 0.229 0.000 1.084 143 T CA -0.685 61.581 62.100 0.276 0.000 1.008 143 T CB 1.187 70.254 68.868 0.331 0.000 1.170 143 T HN 1.407 nan 8.240 nan 0.000 0.509 144 A N 1.972 124.896 122.820 0.173 0.000 2.304 144 A HA 0.719 4.722 4.320 -0.529 0.000 0.301 144 A C 0.904 178.618 177.584 0.216 0.000 1.132 144 A CA -0.516 51.594 52.037 0.123 0.000 0.819 144 A CB -0.477 18.564 19.000 0.069 0.000 1.094 144 A HN 1.060 nan 8.150 nan 0.000 0.492 145 N N 0.080 118.882 118.700 0.170 0.000 1.194 145 N HA -0.207 4.216 4.740 -0.529 0.000 0.131 145 N C 0.190 176.175 175.510 0.791 0.000 0.688 145 N CA 1.765 55.065 53.050 0.417 0.000 0.927 145 N CB -0.609 38.047 38.487 0.281 0.000 1.224 145 N HN 0.744 nan 8.380 nan 0.000 0.529 146 Q N 1.979 122.085 119.800 0.509 0.000 2.189 146 Q HA 0.243 4.266 4.340 -0.529 0.000 0.221 146 Q C -0.882 175.174 176.000 0.093 0.000 0.848 146 Q CA 0.063 56.028 55.803 0.271 0.000 1.007 146 Q CB -0.114 28.621 28.738 -0.006 0.000 1.116 146 Q HN 0.408 nan 8.270 nan 0.000 0.481 147 D N 0.614 121.108 120.400 0.158 0.000 2.382 147 D HA 0.108 4.431 4.640 -0.529 0.000 0.240 147 D C -0.187 176.115 176.300 0.002 0.000 1.146 147 D CA 0.405 54.443 54.000 0.062 0.000 0.897 147 D CB 1.051 41.904 40.800 0.088 0.000 1.197 147 D HN -0.145 nan 8.370 nan 0.000 0.432 148 S N 0.182 115.804 115.700 -0.130 0.000 2.542 148 S HA 0.420 4.573 4.470 -0.529 0.000 0.293 148 S C -2.060 172.314 174.600 -0.376 0.000 1.089 148 S CA -1.691 56.295 58.200 -0.358 0.000 0.961 148 S CB 1.730 64.685 63.200 -0.408 0.000 1.062 148 S HN 0.110 nan 8.310 nan 0.000 0.483 149 P HA -0.029 nan 4.420 nan 0.000 0.225 149 P C 1.374 178.517 177.300 -0.261 0.000 1.148 149 P CA 0.757 63.634 63.100 -0.372 0.000 0.779 149 P CB -0.009 31.412 31.700 -0.466 0.000 0.780 150 L N -1.496 119.543 121.223 -0.307 0.000 2.265 150 L HA -0.071 3.952 4.340 -0.529 0.000 0.215 150 L C 2.613 179.415 176.870 -0.113 0.000 1.117 150 L CA 1.181 55.913 54.840 -0.180 0.000 0.782 150 L CB -0.795 41.146 42.059 -0.198 0.000 0.914 150 L HN -0.042 nan 8.230 nan 0.000 0.441 151 M N -0.840 118.687 119.600 -0.121 0.000 2.419 151 M HA 0.122 4.285 4.480 -0.529 0.000 0.264 151 M C 1.000 177.273 176.300 -0.045 0.000 1.082 151 M CA 0.712 55.971 55.300 -0.069 0.000 1.119 151 M CB -0.144 32.418 32.600 -0.064 0.000 1.398 151 M HN 0.321 nan 8.290 nan 0.000 0.453 152 G N 0.237 109.005 108.800 -0.054 0.000 2.662 152 G HA2 -0.138 3.505 3.960 -0.529 0.000 0.686 152 G HA3 -0.138 3.505 3.960 -0.529 0.000 0.686 152 G C -0.017 174.872 174.900 -0.018 0.000 1.271 152 G CA -0.698 44.385 45.100 -0.028 0.000 0.816 152 G HN 0.211 nan 8.290 nan 0.000 0.608 153 E N 0.074 120.270 120.200 -0.005 0.000 2.077 153 E HA -0.157 3.876 4.350 -0.529 0.000 0.193 153 E C 2.953 179.558 176.600 0.008 0.000 0.989 153 E CA 1.983 58.386 56.400 0.005 0.000 0.800 153 E CB -0.475 29.232 29.700 0.012 0.000 0.746 153 E HN 1.006 nan 8.360 nan 0.000 0.452 154 A N 1.013 123.837 122.820 0.007 0.000 1.908 154 A HA -0.163 3.840 4.320 -0.529 0.000 0.218 154 A C 2.316 179.906 177.584 0.010 0.000 1.181 154 A CA 1.337 53.379 52.037 0.009 0.000 0.627 154 A CB -0.540 18.465 19.000 0.008 0.000 0.818 154 A HN 0.173 nan 8.150 nan 0.000 0.445 155 I N -0.494 120.080 120.570 0.005 0.000 2.339 155 I HA -0.120 3.733 4.170 -0.529 0.000 0.245 155 I C 2.636 178.760 176.117 0.013 0.000 1.096 155 I CA 1.511 62.815 61.300 0.007 0.000 1.408 155 I CB -0.034 37.966 38.000 0.000 0.000 1.092 155 I HN 0.485 nan 8.210 nan 0.000 0.423 156 S N -0.260 115.444 115.700 0.007 0.000 2.511 156 S HA 0.221 4.373 4.470 -0.529 0.000 0.214 156 S C 1.663 176.282 174.600 0.032 0.000 0.997 156 S CA 0.462 58.673 58.200 0.017 0.000 0.908 156 S CB 0.729 63.923 63.200 -0.011 0.000 0.803 156 S HN 0.566 nan 8.310 nan 0.000 0.504 157 G N 0.673 109.488 108.800 0.025 0.000 2.184 157 G HA2 -0.009 3.633 3.960 -0.529 0.000 0.264 157 G HA3 -0.009 3.633 3.960 -0.529 0.000 0.264 157 G C 0.200 175.122 174.900 0.037 0.000 0.975 157 G CA 0.108 45.228 45.100 0.033 0.000 0.642 157 G HN 1.482 nan 8.290 nan 0.000 0.536 158 A N -1.208 121.626 122.820 0.024 0.000 2.569 158 A HA 1.078 5.081 4.320 -0.529 0.000 0.290 158 A C 0.009 177.583 177.584 -0.017 0.000 1.136 158 A CA 0.607 52.656 52.037 0.020 0.000 0.710 158 A CB 1.583 20.606 19.000 0.038 0.000 1.303 158 A HN 2.058 nan 8.150 nan 0.000 0.413 159 S N -1.225 114.466 115.700 -0.015 0.000 2.643 159 S HA 0.934 5.086 4.470 -0.529 0.000 0.270 159 S C -0.159 174.432 174.600 -0.016 0.000 1.166 159 S CA 0.143 58.325 58.200 -0.029 0.000 0.815 159 S CB 0.914 64.112 63.200 -0.002 0.000 1.139 159 S HN 2.888 nan 8.310 nan 0.000 0.472 160 G N -0.048 108.749 108.800 -0.004 0.000 2.515 160 G HA2 0.275 3.918 3.960 -0.529 0.000 0.686 160 G HA3 0.275 3.918 3.960 -0.529 0.000 0.686 160 G C -1.199 173.729 174.900 0.047 0.000 1.274 160 G CA -0.632 44.499 45.100 0.052 0.000 0.874 160 G HN 1.598 nan 8.290 nan 0.000 0.631 161 F N 3.559 123.499 119.950 -0.017 0.000 2.424 161 F HA 0.611 4.820 4.527 -0.530 0.000 0.356 161 F C -1.553 174.247 175.800 0.001 0.000 1.110 161 F CA -2.353 55.631 58.000 -0.026 0.000 1.161 161 F CB 1.472 40.480 39.000 0.014 0.000 1.115 161 F HN 0.300 nan 8.300 nan 0.000 0.507 162 P HA 0.039 nan 4.420 nan 0.000 0.280 162 P C 0.729 177.788 177.300 -0.401 0.000 1.300 162 P CA 0.011 62.849 63.100 -0.436 0.000 0.785 162 P CB 0.836 32.201 31.700 -0.559 0.000 0.874 163 I N 3.165 123.746 120.570 0.018 0.000 2.286 163 I HA -0.079 3.774 4.170 -0.529 0.000 0.245 163 I C 1.338 177.562 176.117 0.179 0.000 1.104 163 I CA 1.901 63.304 61.300 0.172 0.000 1.397 163 I CB -0.807 37.364 38.000 0.285 0.000 1.072 163 I HN 0.401 nan 8.210 nan 0.000 0.417 164 M N -1.647 118.113 119.600 0.267 0.000 2.949 164 M HA 0.721 4.884 4.480 -0.529 0.000 0.270 164 M C -0.674 175.922 176.300 0.494 0.000 1.221 164 M CA -0.574 54.906 55.300 0.300 0.000 0.818 164 M CB 1.813 34.512 32.600 0.166 0.000 1.635 164 M HN -0.101 nan 8.290 nan 0.000 0.492 165 G N 0.192 109.258 108.800 0.442 0.000 2.547 165 G HA2 0.613 4.255 3.960 -0.529 0.000 0.291 165 G HA3 0.613 4.255 3.960 -0.529 0.000 0.291 165 G C -2.874 172.112 174.900 0.143 0.000 1.471 165 G CA -0.832 44.427 45.100 0.265 0.000 0.798 165 G HN 1.067 nan 8.290 nan 0.000 0.504 166 L N 0.997 122.103 121.223 -0.196 0.000 2.325 166 L HA 0.639 4.661 4.340 -0.529 0.000 0.281 166 L C -0.705 175.657 176.870 -0.846 0.000 1.004 166 L CA -0.854 53.635 54.840 -0.586 0.000 0.823 166 L CB 1.789 43.358 42.059 -0.817 0.000 1.236 166 L HN 0.510 nan 8.230 nan 0.000 0.415 167 D N 3.390 122.942 120.400 -1.413 0.000 2.358 167 D HA 0.137 4.460 4.640 -0.529 0.000 0.258 167 D C 0.564 176.309 176.300 -0.925 0.000 1.223 167 D CA 0.134 52.942 54.000 -1.986 0.000 0.886 167 D CB 1.096 40.565 40.800 -2.218 0.000 1.120 167 D HN 0.395 nan 8.370 nan 0.000 0.482 168 V N 1.760 121.230 119.914 -0.739 0.000 3.043 168 V HA 0.378 4.181 4.120 -0.529 0.000 0.357 168 V C 0.159 176.111 176.094 -0.237 0.000 1.372 168 V CA -1.059 61.044 62.300 -0.328 0.000 1.214 168 V CB -1.162 30.479 31.823 -0.303 0.000 1.224 168 V HN 0.264 nan 8.190 nan 0.000 0.507 169 W N 1.464 122.354 121.300 -0.683 0.000 2.170 169 W HA 0.308 4.655 4.660 -0.522 0.000 0.342 169 W C 1.615 177.654 176.519 -0.801 0.000 1.294 169 W CA 0.141 57.064 57.345 -0.704 0.000 1.246 169 W CB 0.378 29.254 29.460 -0.973 0.000 1.156 169 W HN 0.285 nan 8.180 nan 0.000 0.572 170 E N 0.584 120.443 120.200 -0.568 0.000 2.160 170 E HA -0.289 3.744 4.350 -0.529 0.000 0.195 170 E C 1.985 178.130 176.600 -0.757 0.000 0.991 170 E CA 1.673 57.550 56.400 -0.872 0.000 0.810 170 E CB -0.296 29.080 29.700 -0.541 0.000 0.742 170 E HN 0.652 nan 8.360 nan 0.000 0.466 171 H N -0.567 118.245 119.070 -0.431 0.000 2.489 171 H HA 0.068 4.305 4.556 -0.532 0.000 0.293 171 H C 1.798 176.762 175.328 -0.606 0.000 1.066 171 H CA 0.877 56.617 56.048 -0.513 0.000 1.305 171 H CB -0.065 29.241 29.762 -0.760 0.000 1.386 171 H HN 0.113 nan 8.280 nan 0.000 0.551 172 A N 0.960 123.401 122.820 -0.630 0.000 2.119 172 A HA -0.055 3.947 4.320 -0.529 0.000 0.216 172 A C 1.425 178.714 177.584 -0.493 0.000 1.152 172 A CA 0.882 52.607 52.037 -0.521 0.000 0.708 172 A CB -0.550 18.160 19.000 -0.484 0.000 0.805 172 A HN 0.757 nan 8.150 nan 0.000 0.460 173 Y N -6.756 113.192 120.300 -0.586 0.000 2.729 173 Y HA 0.406 4.637 4.550 -0.532 0.000 0.266 173 Y C 1.118 176.975 175.900 -0.072 0.000 1.064 173 Y CA -0.734 57.093 58.100 -0.453 0.000 1.251 173 Y CB -0.466 37.325 38.460 -1.115 0.000 1.379 173 Y HN -0.007 nan 8.280 nan 0.000 0.569 174 F N 1.825 121.517 119.950 -0.430 0.000 2.095 174 F HA -0.147 4.061 4.527 -0.531 0.000 0.298 174 F C 1.808 177.550 175.800 -0.096 0.000 1.104 174 F CA 1.994 59.835 58.000 -0.265 0.000 1.232 174 F CB -0.166 38.660 39.000 -0.290 0.000 0.987 174 F HN 0.133 nan 8.300 nan 0.000 0.475 175 L N 0.016 121.247 121.223 0.012 0.000 2.046 175 L HA -0.240 3.782 4.340 -0.529 0.000 0.208 175 L C 2.504 179.261 176.870 -0.189 0.000 1.077 175 L CA 1.994 56.801 54.840 -0.056 0.000 0.747 175 L CB -0.589 41.481 42.059 0.018 0.000 0.896 175 L HN 0.163 nan 8.230 nan 0.000 0.432 176 K N -0.712 119.567 120.400 -0.202 0.000 2.242 176 K HA -0.024 3.979 4.320 -0.529 0.000 0.200 176 K C 1.441 177.700 176.600 -0.569 0.000 1.050 176 K CA 0.795 56.820 56.287 -0.437 0.000 0.981 176 K CB 0.272 32.383 32.500 -0.647 0.000 0.795 176 K HN 0.137 nan 8.250 nan 0.000 0.477 177 F N 1.114 121.018 119.950 -0.077 0.000 2.728 177 F HA 0.160 4.367 4.527 -0.533 0.000 0.314 177 F C 0.558 176.299 175.800 -0.098 0.000 1.094 177 F CA -0.704 57.278 58.000 -0.030 0.000 1.217 177 F CB 0.622 39.665 39.000 0.072 0.000 1.056 177 F HN -0.109 nan 8.300 nan 0.000 0.577 178 Q N 0.862 120.551 119.800 -0.185 0.000 1.918 178 Q HA -0.393 3.630 4.340 -0.529 0.000 0.390 178 Q C 0.959 176.933 176.000 -0.044 0.000 0.761 178 Q CA 2.129 57.647 55.803 -0.474 0.000 0.885 178 Q CB -1.680 26.823 28.738 -0.391 0.000 3.219 178 Q HN 0.641 nan 8.270 nan 0.000 0.778 179 N N 0.603 119.336 118.700 0.055 0.000 2.398 179 N HA 0.051 4.474 4.740 -0.529 0.000 0.188 179 N C 0.380 175.976 175.510 0.144 0.000 1.122 179 N CA 0.202 53.340 53.050 0.147 0.000 0.866 179 N CB 0.030 38.567 38.487 0.083 0.000 0.970 179 N HN 0.241 nan 8.380 nan 0.000 0.462 180 R N 1.108 121.686 120.500 0.131 0.000 4.556 180 R HA 0.144 4.167 4.340 -0.529 0.000 0.197 180 R C 1.062 177.308 176.300 -0.090 0.000 1.791 180 R CA -0.276 55.861 56.100 0.061 0.000 1.526 180 R CB 0.004 30.376 30.300 0.120 0.000 1.410 180 R HN 0.323 nan 8.270 nan 0.000 0.826 181 R N 1.514 121.867 120.500 -0.246 0.000 2.103 181 R HA -0.125 3.898 4.340 -0.529 0.000 0.242 181 R C -0.854 175.219 176.300 -0.378 0.000 1.142 181 R CA 1.533 57.243 56.100 -0.651 0.000 0.960 181 R CB -0.592 29.335 30.300 -0.622 0.000 0.858 181 R HN 0.225 nan 8.270 nan 0.000 0.439 182 P HA -0.131 nan 4.420 nan 0.000 0.217 182 P C 0.296 177.518 177.300 -0.131 0.000 1.148 182 P CA 1.374 64.391 63.100 -0.139 0.000 0.828 182 P CB -0.042 31.621 31.700 -0.062 0.000 0.783 183 D N -2.109 118.224 120.400 -0.112 0.000 2.123 183 D HA -0.162 4.161 4.640 -0.529 0.000 0.200 183 D C 1.836 177.969 176.300 -0.278 0.000 0.976 183 D CA 0.991 54.969 54.000 -0.037 0.000 0.831 183 D CB -0.996 39.915 40.800 0.186 0.000 0.974 183 D HN 0.193 nan 8.370 nan 0.000 0.469 184 Y N 1.582 121.328 120.300 -0.923 0.000 2.165 184 Y HA -0.165 4.065 4.550 -0.533 0.000 0.286 184 Y C 2.075 177.671 175.900 -0.507 0.000 1.155 184 Y CA 1.201 58.534 58.100 -1.278 0.000 1.164 184 Y CB -0.494 37.145 38.460 -1.369 0.000 0.978 184 Y HN -0.098 nan 8.280 nan 0.000 0.513 185 I N 0.079 120.331 120.570 -0.531 0.000 2.226 185 I HA -0.312 3.540 4.170 -0.529 0.000 0.245 185 I C 2.242 178.158 176.117 -0.333 0.000 1.100 185 I CA 1.187 62.199 61.300 -0.481 0.000 1.374 185 I CB -0.382 37.431 38.000 -0.311 0.000 1.057 185 I HN 0.078 nan 8.210 nan 0.000 0.413 186 K N 0.633 120.948 120.400 -0.142 0.000 2.032 186 K HA -0.158 3.844 4.320 -0.529 0.000 0.209 186 K C 1.954 178.572 176.600 0.031 0.000 1.048 186 K CA 1.299 57.611 56.287 0.042 0.000 0.927 186 K CB -0.562 31.996 32.500 0.097 0.000 0.712 186 K HN 0.278 nan 8.250 nan 0.000 0.441 187 E N 0.121 120.337 120.200 0.025 0.000 2.153 187 E HA -0.145 3.887 4.350 -0.529 0.000 0.194 187 E C 1.800 178.366 176.600 -0.057 0.000 0.988 187 E CA 0.430 56.899 56.400 0.114 0.000 0.811 187 E CB -0.329 29.617 29.700 0.410 0.000 0.746 187 E HN 0.227 nan 8.360 nan 0.000 0.466 188 F N 0.140 119.894 119.950 -0.327 0.000 2.154 188 F HA -0.217 3.986 4.527 -0.541 0.000 0.301 188 F C 1.706 177.191 175.800 -0.524 0.000 1.087 188 F CA 1.320 59.006 58.000 -0.523 0.000 1.274 188 F CB -0.609 38.005 39.000 -0.643 0.000 1.009 188 F HN 0.034 nan 8.300 nan 0.000 0.485 189 W N 0.458 121.563 121.300 -0.325 0.000 2.465 189 W HA -0.151 4.191 4.660 -0.529 0.000 0.268 189 W C 2.004 178.266 176.519 -0.427 0.000 1.242 189 W CA 0.570 57.674 57.345 -0.401 0.000 1.248 189 W CB -0.533 28.826 29.460 -0.167 0.000 1.118 189 W HN -0.066 nan 8.180 nan 0.000 0.587 190 N N 0.178 118.703 118.700 -0.292 0.000 2.457 190 N HA -0.083 4.340 4.740 -0.529 0.000 0.180 190 N C 1.420 176.597 175.510 -0.556 0.000 1.050 190 N CA 1.596 54.345 53.050 -0.502 0.000 0.906 190 N CB -0.066 37.768 38.487 -1.087 0.000 0.968 190 N HN 0.251 nan 8.380 nan 0.000 0.445 191 V N -3.333 116.203 119.914 -0.631 0.000 3.432 191 V HA 0.285 4.088 4.120 -0.529 0.000 0.298 191 V C 0.546 176.232 176.094 -0.679 0.000 1.464 191 V CA -0.350 61.591 62.300 -0.598 0.000 1.046 191 V CB -0.083 31.323 31.823 -0.695 0.000 0.887 191 V HN -0.252 nan 8.190 nan 0.000 0.441 192 V N 3.431 122.776 119.914 -0.948 0.000 2.475 192 V HA 0.084 3.887 4.120 -0.529 0.000 0.292 192 V C 0.865 176.464 176.094 -0.826 0.000 1.003 192 V CA 0.598 62.219 62.300 -1.133 0.000 1.120 192 V CB -0.049 30.842 31.823 -1.554 0.000 0.937 192 V HN 0.620 nan 8.190 nan 0.000 0.476 193 N N 4.756 123.125 118.700 -0.552 0.000 2.549 193 N HA 0.078 4.501 4.740 -0.529 0.000 0.267 193 N C 0.631 176.001 175.510 -0.233 0.000 1.182 193 N CA -0.016 52.861 53.050 -0.288 0.000 1.019 193 N CB -0.001 38.416 38.487 -0.117 0.000 1.380 193 N HN 0.715 nan 8.380 nan 0.000 0.505 194 W N 1.207 122.473 121.300 -0.056 0.000 2.465 194 W HA -0.080 4.272 4.660 -0.513 0.000 0.268 194 W C 1.435 177.951 176.519 -0.005 0.000 1.242 194 W CA -0.168 57.153 57.345 -0.039 0.000 1.248 194 W CB 0.341 29.765 29.460 -0.060 0.000 1.118 194 W HN 0.388 nan 8.180 nan 0.000 0.587 195 D N 0.159 120.673 120.400 0.190 0.000 2.117 195 D HA -0.199 4.123 4.640 -0.529 0.000 0.197 195 D C 1.799 178.177 176.300 0.130 0.000 0.987 195 D CA 1.571 55.655 54.000 0.140 0.000 0.829 195 D CB -0.475 40.383 40.800 0.096 0.000 0.961 195 D HN 0.182 nan 8.370 nan 0.000 0.460 196 E N 0.824 121.086 120.200 0.103 0.000 2.072 196 E HA -0.036 3.996 4.350 -0.529 0.000 0.191 196 E C 1.932 178.621 176.600 0.148 0.000 0.985 196 E CA 1.211 57.676 56.400 0.108 0.000 0.801 196 E CB -0.266 29.482 29.700 0.080 0.000 0.750 196 E HN 0.139 nan 8.360 nan 0.000 0.452 197 A N 0.848 123.758 122.820 0.150 0.000 1.940 197 A HA -0.134 3.869 4.320 -0.529 0.000 0.219 197 A C 2.425 180.171 177.584 0.270 0.000 1.176 197 A CA 2.147 54.314 52.037 0.216 0.000 0.631 197 A CB -1.044 18.103 19.000 0.246 0.000 0.814 197 A HN 0.389 nan 8.150 nan 0.000 0.446 198 A N -0.202 122.769 122.820 0.251 0.000 1.902 198 A HA 0.163 4.165 4.320 -0.529 0.000 0.217 198 A C 2.525 180.252 177.584 0.237 0.000 1.181 198 A CA 2.127 54.310 52.037 0.242 0.000 0.623 198 A CB -1.050 18.058 19.000 0.180 0.000 0.818 198 A HN 1.080 nan 8.150 nan 0.000 0.443 199 A N -0.150 122.780 122.820 0.185 0.000 1.902 199 A HA -0.171 3.832 4.320 -0.529 0.000 0.217 199 A C 2.248 179.934 177.584 0.170 0.000 1.181 199 A CA 1.577 53.703 52.037 0.149 0.000 0.623 199 A CB -0.470 18.603 19.000 0.121 0.000 0.818 199 A HN 0.558 nan 8.150 nan 0.000 0.443 200 R N -2.074 118.565 120.500 0.232 0.000 2.096 200 R HA -0.092 3.931 4.340 -0.529 0.000 0.235 200 R C 1.989 178.487 176.300 0.330 0.000 1.127 200 R CA 1.491 57.779 56.100 0.314 0.000 0.968 200 R CB -0.482 30.056 30.300 0.397 0.000 0.861 200 R HN 0.564 nan 8.270 nan 0.000 0.440 201 F N 1.571 121.627 119.950 0.177 0.000 2.134 201 F HA -0.113 4.094 4.527 -0.533 0.000 0.299 201 F C 2.249 178.087 175.800 0.063 0.000 1.097 201 F CA 1.145 59.224 58.000 0.131 0.000 1.264 201 F CB -0.437 38.634 39.000 0.118 0.000 1.001 201 F HN -0.022 nan 8.300 nan 0.000 0.479 202 A N 0.306 123.147 122.820 0.035 0.000 1.933 202 A HA -0.067 3.935 4.320 -0.529 0.000 0.218 202 A C 2.403 179.911 177.584 -0.126 0.000 1.175 202 A CA 1.773 53.763 52.037 -0.078 0.000 0.628 202 A CB -1.533 17.483 19.000 0.026 0.000 0.814 202 A HN 0.466 nan 8.150 nan 0.000 0.444 203 A N -1.399 121.378 122.820 -0.073 0.000 2.015 203 A HA -0.051 3.952 4.320 -0.529 0.000 0.219 203 A C 1.967 179.430 177.584 -0.201 0.000 1.163 203 A CA 1.638 53.611 52.037 -0.106 0.000 0.646 203 A CB -0.089 18.873 19.000 -0.062 0.000 0.806 203 A HN 0.341 nan 8.150 nan 0.000 0.448 204 K N -0.384 119.858 120.400 -0.264 0.000 2.450 204 K HA 0.089 4.092 4.320 -0.529 0.000 0.206 204 K C 0.480 176.890 176.600 -0.316 0.000 1.148 204 K CA 0.268 56.357 56.287 -0.331 0.000 1.014 204 K CB 0.420 32.634 32.500 -0.476 0.000 0.966 204 K HN 0.770 nan 8.250 nan 0.000 0.566 205 K N 0.000 120.114 120.400 -0.477 0.000 2.780 205 K HA 0.000 4.003 4.320 -0.529 0.000 0.191 205 K CA 0.000 55.949 56.287 -0.563 0.000 0.838 205 K CB 0.000 31.814 32.500 -1.143 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543