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 3kky_1_B DATA FIRST_RESID 1 DATA SEQUENCE AYTLPQLPYA YDALEPHIDA RTMEIHHTKH HQTYVDNANK ALEGTEFADL DATA SEQUENCE PVEQLIQQLD RVPADKKGAL RNNAGGHANH SMFWQIMGQX XXXXXANQPS DATA SEQUENCE GELLDAINSA FGSFDAFKQK FEDAAKTRFG SGWAWLVVKD GKLDVVSTAN DATA SEQUENCE QDNPLMGEAI AGVSGTPILG VDVWEHAYYL NYQNRRPDYL AAFWNVVNWD DATA SEQUENCE EVSKRYAAAK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.505 177.584 -0.132 0.000 1.274 1 A CA 0.000 51.932 52.037 -0.175 0.000 0.836 1 A CB 0.000 18.867 19.000 -0.221 0.000 0.831 2 Y N 1.621 121.924 120.300 0.005 0.000 2.354 2 Y HA 0.634 5.187 4.550 0.005 0.000 0.322 2 Y C 1.026 176.888 175.900 -0.065 0.000 1.253 2 Y CA -0.207 57.880 58.100 -0.020 0.000 1.272 2 Y CB 1.012 39.377 38.460 -0.159 0.000 1.255 2 Y HN 0.294 nan 8.280 nan 0.000 0.500 3 T N -0.740 113.901 114.554 0.144 0.000 2.906 3 T HA 0.533 4.885 4.350 0.003 0.000 0.295 3 T C -1.027 173.683 174.700 0.017 0.000 1.075 3 T CA -1.024 61.103 62.100 0.046 0.000 1.005 3 T CB 1.503 70.407 68.868 0.060 0.000 1.136 3 T HN 0.496 nan 8.240 nan 0.000 0.498 4 L N 3.703 124.890 121.223 -0.059 0.000 2.462 4 L HA 0.401 4.743 4.340 0.003 0.000 0.272 4 L C -2.010 174.887 176.870 0.044 0.000 1.166 4 L CA -1.079 53.695 54.840 -0.109 0.000 0.880 4 L CB -0.001 41.919 42.059 -0.231 0.000 1.142 4 L HN 0.542 nan 8.230 nan 0.000 0.473 5 P HA 0.134 nan 4.420 nan 0.000 0.277 5 P C -1.238 176.186 177.300 0.207 0.000 1.240 5 P CA -0.525 62.697 63.100 0.203 0.000 0.798 5 P CB 0.707 32.582 31.700 0.292 0.000 0.979 6 Q N 0.961 120.812 119.800 0.085 0.000 2.340 6 Q HA 0.245 4.587 4.340 0.003 0.000 0.249 6 Q C 0.106 175.985 176.000 -0.202 0.000 0.957 6 Q CA -0.605 55.185 55.803 -0.022 0.000 0.882 6 Q CB 0.337 29.045 28.738 -0.051 0.000 1.235 6 Q HN 0.352 nan 8.270 nan 0.000 0.439 7 L N 3.424 124.346 121.223 -0.501 0.000 2.452 7 L HA 0.126 4.468 4.340 0.003 0.000 0.267 7 L C -1.207 175.299 176.870 -0.607 0.000 1.188 7 L CA -1.272 53.134 54.840 -0.723 0.000 0.821 7 L CB -0.442 40.991 42.059 -1.043 0.000 1.102 7 L HN 0.518 nan 8.230 nan 0.000 0.470 8 P HA 0.046 nan 4.420 nan 0.000 0.245 8 P C -1.378 175.705 177.300 -0.361 0.000 1.212 8 P CA 0.655 63.490 63.100 -0.440 0.000 0.774 8 P CB 0.043 31.601 31.700 -0.236 0.000 0.999 9 Y N -3.390 116.824 120.300 -0.144 0.000 2.670 9 Y HA 0.741 5.294 4.550 0.005 0.000 0.334 9 Y C -0.371 175.395 175.900 -0.223 0.000 1.185 9 Y CA -2.841 55.179 58.100 -0.134 0.000 1.053 9 Y CB 0.042 38.455 38.460 -0.079 0.000 1.298 9 Y HN -0.166 nan 8.280 nan 0.000 0.459 10 A N 0.122 122.976 122.820 0.056 0.000 2.346 10 A HA 0.356 4.678 4.320 0.003 0.000 0.252 10 A C -0.146 177.441 177.584 0.006 0.000 1.089 10 A CA -0.322 51.663 52.037 -0.087 0.000 0.797 10 A CB -0.233 18.753 19.000 -0.023 0.000 1.047 10 A HN 0.815 nan 8.150 nan 0.000 0.494 11 Y N 0.199 120.535 120.300 0.062 0.000 2.421 11 Y HA -0.122 4.429 4.550 0.002 0.000 0.292 11 Y C 1.691 177.637 175.900 0.077 0.000 1.136 11 Y CA 1.783 59.921 58.100 0.064 0.000 1.255 11 Y CB -0.160 38.322 38.460 0.036 0.000 0.991 11 Y HN 0.754 nan 8.280 nan 0.000 0.552 12 D N -1.301 119.213 120.400 0.191 0.000 2.342 12 D HA 0.153 4.795 4.640 0.003 0.000 0.221 12 D C 1.669 178.011 176.300 0.070 0.000 1.101 12 D CA 0.589 54.660 54.000 0.119 0.000 0.837 12 D CB -0.418 40.435 40.800 0.088 0.000 0.938 12 D HN 0.154 nan 8.370 nan 0.000 0.508 13 A N 0.408 123.265 122.820 0.061 0.000 2.067 13 A HA 0.045 4.368 4.320 0.003 0.000 0.219 13 A C 1.964 179.515 177.584 -0.055 0.000 1.158 13 A CA 0.606 52.639 52.037 -0.007 0.000 0.661 13 A CB -0.441 18.543 19.000 -0.026 0.000 0.801 13 A HN 0.357 nan 8.150 nan 0.000 0.452 14 L N -0.132 121.070 121.223 -0.035 0.000 2.667 14 L HA 0.154 4.496 4.340 0.003 0.000 0.232 14 L C -0.038 176.881 176.870 0.081 0.000 1.138 14 L CA -0.391 54.453 54.840 0.006 0.000 0.921 14 L CB -0.108 41.943 42.059 -0.012 0.000 1.180 14 L HN 0.239 nan 8.230 nan 0.000 0.487 15 E N 2.405 122.622 120.200 0.029 0.000 2.392 15 E HA 0.038 4.390 4.350 0.003 0.000 0.264 15 E C -1.440 175.055 176.600 -0.174 0.000 1.024 15 E CA -0.981 55.399 56.400 -0.033 0.000 0.903 15 E CB 0.894 30.585 29.700 -0.014 0.000 0.963 15 E HN 0.040 nan 8.360 nan 0.000 0.432 16 P HA 0.023 nan 4.420 nan 0.000 0.255 16 P C 0.580 177.796 177.300 -0.141 0.000 1.248 16 P CA 0.503 63.472 63.100 -0.219 0.000 0.807 16 P CB 0.289 31.867 31.700 -0.203 0.000 1.150 17 H N 0.442 119.593 119.070 0.136 0.000 2.333 17 H HA 0.151 4.710 4.556 0.004 0.000 0.302 17 H C 1.020 176.550 175.328 0.336 0.000 1.075 17 H CA 0.863 57.044 56.048 0.222 0.000 1.348 17 H CB 0.186 30.030 29.762 0.138 0.000 1.393 17 H HN 0.211 nan 8.280 nan 0.000 0.509 18 I N 3.169 123.950 120.570 0.351 0.000 2.478 18 I HA 0.047 4.219 4.170 0.003 0.000 0.287 18 I C -0.394 175.856 176.117 0.221 0.000 1.042 18 I CA -0.959 60.558 61.300 0.362 0.000 1.067 18 I CB 2.297 40.544 38.000 0.411 0.000 1.233 18 I HN 0.095 nan 8.210 nan 0.000 0.431 19 D N 5.747 126.251 120.400 0.173 0.000 2.372 19 D HA 0.096 4.738 4.640 0.003 0.000 0.243 19 D C 0.929 177.303 176.300 0.124 0.000 1.121 19 D CA -0.372 53.687 54.000 0.097 0.000 0.898 19 D CB 1.932 42.756 40.800 0.040 0.000 1.202 19 D HN 0.588 nan 8.370 nan 0.000 0.428 20 A N 2.522 125.400 122.820 0.097 0.000 1.933 20 A HA -0.212 4.110 4.320 0.003 0.000 0.218 20 A C 2.252 179.878 177.584 0.071 0.000 1.175 20 A CA 1.039 53.146 52.037 0.115 0.000 0.628 20 A CB -0.449 18.615 19.000 0.106 0.000 0.814 20 A HN 0.637 nan 8.150 nan 0.000 0.444 21 R N -0.787 119.739 120.500 0.044 0.000 2.073 21 R HA -0.110 4.232 4.340 0.003 0.000 0.234 21 R C 2.265 178.586 176.300 0.034 0.000 1.134 21 R CA 1.990 58.097 56.100 0.011 0.000 0.952 21 R CB -0.818 29.488 30.300 0.010 0.000 0.850 21 R HN 0.539 nan 8.270 nan 0.000 0.433 22 T N 1.439 116.048 114.554 0.091 0.000 2.665 22 T HA -0.184 4.168 4.350 0.003 0.000 0.268 22 T C 1.884 176.729 174.700 0.242 0.000 1.035 22 T CA 1.581 63.778 62.100 0.161 0.000 1.151 22 T CB -0.091 68.891 68.868 0.190 0.000 0.862 22 T HN 0.141 nan 8.240 nan 0.000 0.438 23 M N 0.879 120.622 119.600 0.238 0.000 2.108 23 M HA -0.073 4.409 4.480 0.003 0.000 0.261 23 M C 2.305 178.633 176.300 0.047 0.000 1.066 23 M CA 1.457 56.925 55.300 0.279 0.000 1.107 23 M CB -1.064 31.735 32.600 0.332 0.000 1.356 23 M HN 0.398 nan 8.290 nan 0.000 0.406 24 E N 0.543 120.587 120.200 -0.260 0.000 2.047 24 E HA -0.141 4.211 4.350 0.003 0.000 0.191 24 E C 2.042 178.497 176.600 -0.242 0.000 0.987 24 E CA 1.025 57.010 56.400 -0.693 0.000 0.799 24 E CB 0.044 29.347 29.700 -0.662 0.000 0.752 24 E HN 0.465 nan 8.360 nan 0.000 0.449 25 I N -0.004 120.528 120.570 -0.063 0.000 2.252 25 I HA -0.246 3.926 4.170 0.003 0.000 0.245 25 I C 2.517 178.734 176.117 0.167 0.000 1.102 25 I CA 1.227 62.525 61.300 -0.002 0.000 1.385 25 I CB -0.476 37.533 38.000 0.016 0.000 1.064 25 I HN 0.295 nan 8.210 nan 0.000 0.414 26 H N -0.293 118.914 119.070 0.228 0.000 2.352 26 H HA -0.250 4.307 4.556 0.002 0.000 0.299 26 H C 2.422 178.043 175.328 0.489 0.000 1.097 26 H CA 1.768 58.077 56.048 0.434 0.000 1.311 26 H CB 0.139 30.282 29.762 0.636 0.000 1.377 26 H HN 0.391 nan 8.280 nan 0.000 0.504 27 H N -1.205 118.028 119.070 0.272 0.000 2.329 27 H HA -0.047 4.511 4.556 0.003 0.000 0.306 27 H C 1.687 177.077 175.328 0.103 0.000 1.062 27 H CA 1.419 57.545 56.048 0.130 0.000 1.364 27 H CB 0.318 29.971 29.762 -0.181 0.000 1.409 27 H HN 0.234 nan 8.280 nan 0.000 0.519 28 T N 0.563 115.060 114.554 -0.094 0.000 3.067 28 T HA 0.024 4.376 4.350 0.003 0.000 0.257 28 T C 1.517 176.111 174.700 -0.176 0.000 1.105 28 T CA 0.431 62.403 62.100 -0.212 0.000 1.104 28 T CB 0.315 69.094 68.868 -0.148 0.000 0.925 28 T HN 0.206 nan 8.240 nan 0.000 0.498 29 K N -0.160 120.144 120.400 -0.160 0.000 2.309 29 K HA 0.254 4.576 4.320 0.003 0.000 0.210 29 K C 1.999 178.395 176.600 -0.340 0.000 1.114 29 K CA 0.633 56.758 56.287 -0.270 0.000 0.912 29 K CB -0.635 31.648 32.500 -0.361 0.000 1.198 29 K HN 0.286 nan 8.250 nan 0.000 0.471 30 H N 0.479 119.437 119.070 -0.187 0.000 2.276 30 H HA -0.066 4.494 4.556 0.006 0.000 0.301 30 H C 2.193 177.276 175.328 -0.409 0.000 1.073 30 H CA 1.695 57.509 56.048 -0.390 0.000 1.311 30 H CB -0.258 29.261 29.762 -0.406 0.000 1.379 30 H HN 0.424 nan 8.280 nan 0.000 0.494 31 H N 0.401 119.429 119.070 -0.071 0.000 2.357 31 H HA -0.150 4.409 4.556 0.005 0.000 0.301 31 H C 2.465 177.791 175.328 -0.003 0.000 1.082 31 H CA 1.088 57.165 56.048 0.049 0.000 1.342 31 H CB 0.453 30.437 29.762 0.369 0.000 1.389 31 H HN 0.166 nan 8.280 nan 0.000 0.511 32 Q N 0.277 120.047 119.800 -0.051 0.000 2.112 32 Q HA -0.131 4.211 4.340 0.003 0.000 0.206 32 Q C 2.192 178.124 176.000 -0.114 0.000 0.987 32 Q CA 2.418 58.136 55.803 -0.142 0.000 0.858 32 Q CB -0.370 28.261 28.738 -0.179 0.000 0.905 32 Q HN 0.374 nan 8.270 nan 0.000 0.420 33 T N -0.213 114.223 114.554 -0.197 0.000 2.777 33 T HA -0.130 4.222 4.350 0.003 0.000 0.266 33 T C 1.098 175.734 174.700 -0.107 0.000 1.040 33 T CA 1.410 63.382 62.100 -0.213 0.000 1.141 33 T CB -0.393 68.274 68.868 -0.335 0.000 0.868 33 T HN 0.339 nan 8.240 nan 0.000 0.444 34 Y N 1.072 121.407 120.300 0.058 0.000 2.181 34 Y HA -0.066 4.486 4.550 0.003 0.000 0.288 34 Y C 2.573 178.523 175.900 0.084 0.000 1.146 34 Y CA -0.222 57.936 58.100 0.097 0.000 1.164 34 Y CB -1.310 37.236 38.460 0.144 0.000 0.982 34 Y HN 0.013 nan 8.280 nan 0.000 0.515 35 V N 0.289 120.304 119.914 0.169 0.000 2.295 35 V HA -0.281 3.842 4.120 0.003 0.000 0.246 35 V C 1.939 178.059 176.094 0.043 0.000 1.049 35 V CA 2.204 64.502 62.300 -0.004 0.000 1.024 35 V CB -0.571 31.158 31.823 -0.158 0.000 0.648 35 V HN 0.327 nan 8.190 nan 0.000 0.447 36 D N 0.148 120.559 120.400 0.018 0.000 2.117 36 D HA -0.128 4.514 4.640 0.003 0.000 0.197 36 D C 2.042 178.367 176.300 0.040 0.000 0.987 36 D CA 1.197 55.203 54.000 0.009 0.000 0.829 36 D CB -0.428 40.359 40.800 -0.021 0.000 0.961 36 D HN 0.370 nan 8.370 nan 0.000 0.460 37 N N 0.545 119.287 118.700 0.071 0.000 2.270 37 N HA -0.033 4.709 4.740 0.003 0.000 0.181 37 N C 1.684 177.264 175.510 0.115 0.000 1.016 37 N CA 0.973 54.078 53.050 0.091 0.000 0.870 37 N CB -0.263 38.296 38.487 0.120 0.000 0.979 37 N HN 0.107 nan 8.380 nan 0.000 0.431 38 A N 1.471 124.387 122.820 0.160 0.000 1.902 38 A HA -0.119 4.203 4.320 0.003 0.000 0.217 38 A C 2.046 179.705 177.584 0.126 0.000 1.181 38 A CA 1.268 53.423 52.037 0.196 0.000 0.623 38 A CB -0.448 18.752 19.000 0.333 0.000 0.818 38 A HN 0.201 nan 8.150 nan 0.000 0.443 39 N N -0.034 118.714 118.700 0.080 0.000 2.120 39 N HA -0.146 4.596 4.740 0.003 0.000 0.188 39 N C 1.617 177.127 175.510 0.000 0.000 1.024 39 N CA 1.630 54.672 53.050 -0.012 0.000 0.852 39 N CB -0.350 38.121 38.487 -0.026 0.000 1.003 39 N HN 0.443 nan 8.380 nan 0.000 0.424 40 K N 0.868 121.282 120.400 0.023 0.000 2.063 40 K HA -0.004 4.318 4.320 0.003 0.000 0.208 40 K C 1.883 178.502 176.600 0.031 0.000 1.048 40 K CA 1.386 57.687 56.287 0.023 0.000 0.928 40 K CB -0.357 32.160 32.500 0.029 0.000 0.713 40 K HN 0.193 nan 8.250 nan 0.000 0.442 41 A N 0.049 122.898 122.820 0.048 0.000 2.014 41 A HA -0.034 4.288 4.320 0.003 0.000 0.218 41 A C 1.936 179.553 177.584 0.054 0.000 1.163 41 A CA 0.989 53.058 52.037 0.053 0.000 0.652 41 A CB -0.389 18.651 19.000 0.066 0.000 0.808 41 A HN 0.211 nan 8.150 nan 0.000 0.449 42 L N -0.251 120.997 121.223 0.042 0.000 2.313 42 L HA -0.005 4.337 4.340 0.003 0.000 0.214 42 L C 0.396 177.284 176.870 0.031 0.000 1.119 42 L CA -0.008 54.856 54.840 0.041 0.000 0.809 42 L CB -0.334 41.711 42.059 -0.024 0.000 0.933 42 L HN 0.377 nan 8.230 nan 0.000 0.449 43 E N 1.029 121.237 120.200 0.014 0.000 2.729 43 E HA 0.012 4.364 4.350 0.003 0.000 0.246 43 E C 0.970 177.581 176.600 0.019 0.000 0.984 43 E CA 0.634 57.038 56.400 0.007 0.000 0.951 43 E CB 0.050 29.753 29.700 0.006 0.000 0.914 43 E HN 0.372 nan 8.360 nan 0.000 0.509 44 G N 3.167 111.973 108.800 0.009 0.000 2.246 44 G HA2 -0.287 3.675 3.960 0.003 0.000 0.273 44 G HA3 -0.287 3.675 3.960 0.003 0.000 0.273 44 G C 0.265 175.178 174.900 0.023 0.000 1.055 44 G CA 0.556 45.662 45.100 0.009 0.000 0.851 44 G HN 0.637 nan 8.290 nan 0.000 0.500 45 T N -3.975 110.601 114.554 0.037 0.000 2.910 45 T HA 0.710 5.062 4.350 0.003 0.000 0.287 45 T C 0.761 175.431 174.700 -0.050 0.000 1.050 45 T CA -0.204 61.933 62.100 0.060 0.000 1.011 45 T CB 1.845 70.862 68.868 0.248 0.000 1.195 45 T HN -0.078 nan 8.240 nan 0.000 0.540 46 E N -0.086 119.967 120.200 -0.246 0.000 2.489 46 E HA 0.141 4.493 4.350 0.003 0.000 0.193 46 E C 0.455 176.781 176.600 -0.457 0.000 1.057 46 E CA 0.297 56.452 56.400 -0.408 0.000 0.866 46 E CB -0.244 29.120 29.700 -0.560 0.000 0.916 46 E HN 0.727 nan 8.360 nan 0.000 0.500 47 F N 0.151 120.100 119.950 -0.002 0.000 2.727 47 F HA 0.276 4.806 4.527 0.004 0.000 0.302 47 F C 2.014 177.805 175.800 -0.015 0.000 1.097 47 F CA -0.049 57.954 58.000 0.006 0.000 1.330 47 F CB 0.115 39.129 39.000 0.023 0.000 1.084 47 F HN -0.049 nan 8.300 nan 0.000 0.578 48 A N -0.555 122.309 122.820 0.072 0.000 2.209 48 A HA -0.098 4.224 4.320 0.003 0.000 0.212 48 A C 1.460 179.014 177.584 -0.049 0.000 1.158 48 A CA 1.358 53.378 52.037 -0.029 0.000 0.742 48 A CB -0.427 18.540 19.000 -0.055 0.000 0.790 48 A HN 0.162 nan 8.150 nan 0.000 0.472 49 D N -0.916 119.489 120.400 0.009 0.000 2.369 49 D HA 0.231 4.873 4.640 0.003 0.000 0.211 49 D C 0.154 176.499 176.300 0.075 0.000 1.077 49 D CA 0.103 54.117 54.000 0.022 0.000 0.842 49 D CB 0.154 40.959 40.800 0.008 0.000 0.947 49 D HN 0.354 nan 8.370 nan 0.000 0.509 50 L N 1.530 122.828 121.223 0.125 0.000 2.350 50 L HA 0.336 4.678 4.340 0.003 0.000 0.275 50 L C -1.945 175.067 176.870 0.237 0.000 1.099 50 L CA -1.776 53.164 54.840 0.166 0.000 0.808 50 L CB 0.750 42.929 42.059 0.200 0.000 1.149 50 L HN -0.237 nan 8.230 nan 0.000 0.442 51 P HA -0.059 nan 4.420 nan 0.000 0.268 51 P C 0.685 178.098 177.300 0.188 0.000 1.208 51 P CA -0.147 63.072 63.100 0.199 0.000 0.777 51 P CB 0.837 32.600 31.700 0.104 0.000 0.875 52 V N 2.533 122.503 119.914 0.094 0.000 2.407 52 V HA -0.238 3.884 4.120 0.003 0.000 0.248 52 V C 1.797 177.857 176.094 -0.057 0.000 1.055 52 V CA 1.948 64.210 62.300 -0.065 0.000 1.049 52 V CB -0.836 30.718 31.823 -0.447 0.000 0.662 52 V HN 0.556 nan 8.190 nan 0.000 0.455 53 E N -1.004 119.152 120.200 -0.073 0.000 2.265 53 E HA -0.216 4.136 4.350 0.003 0.000 0.196 53 E C 2.225 178.802 176.600 -0.039 0.000 0.996 53 E CA 1.034 57.387 56.400 -0.079 0.000 0.832 53 E CB -0.025 29.626 29.700 -0.083 0.000 0.756 53 E HN 0.615 nan 8.360 nan 0.000 0.491 54 Q N 0.207 120.012 119.800 0.009 0.000 2.123 54 Q HA -0.067 4.275 4.340 0.003 0.000 0.196 54 Q C 2.333 178.358 176.000 0.042 0.000 0.958 54 Q CA 0.452 56.273 55.803 0.029 0.000 0.841 54 Q CB -0.408 28.364 28.738 0.057 0.000 0.915 54 Q HN 0.235 nan 8.270 nan 0.000 0.455 55 L N 1.872 123.141 121.223 0.076 0.000 2.013 55 L HA -0.161 4.181 4.340 0.003 0.000 0.212 55 L C 2.138 178.999 176.870 -0.014 0.000 1.073 55 L CA 1.658 56.538 54.840 0.066 0.000 0.753 55 L CB -0.722 41.426 42.059 0.149 0.000 0.890 55 L HN 0.344 nan 8.230 nan 0.000 0.432 56 I N -3.309 117.243 120.570 -0.029 0.000 3.001 56 I HA -0.159 4.013 4.170 0.003 0.000 0.268 56 I C 1.731 177.803 176.117 -0.074 0.000 1.267 56 I CA 0.879 62.139 61.300 -0.067 0.000 1.472 56 I CB -0.646 37.297 38.000 -0.096 0.000 1.089 56 I HN 0.371 nan 8.210 nan 0.000 0.468 57 Q N 0.981 120.747 119.800 -0.057 0.000 2.444 57 Q HA 0.044 4.386 4.340 0.003 0.000 0.206 57 Q C 0.929 176.907 176.000 -0.036 0.000 0.948 57 Q CA 0.474 56.248 55.803 -0.050 0.000 0.946 57 Q CB 0.164 28.879 28.738 -0.038 0.000 1.027 57 Q HN 0.684 nan 8.270 nan 0.000 0.513 58 Q N -0.164 119.610 119.800 -0.044 0.000 2.135 58 Q HA 0.199 4.541 4.340 0.003 0.000 0.231 58 Q C 1.027 176.956 176.000 -0.120 0.000 0.817 58 Q CA -0.164 55.612 55.803 -0.046 0.000 1.073 58 Q CB 0.684 29.427 28.738 0.009 0.000 1.176 58 Q HN 0.317 nan 8.270 nan 0.000 0.478 59 L N 1.122 122.278 121.223 -0.112 0.000 2.275 59 L HA -0.177 4.165 4.340 0.003 0.000 0.215 59 L C 1.811 178.617 176.870 -0.106 0.000 1.119 59 L CA 1.024 55.783 54.840 -0.135 0.000 0.790 59 L CB -0.219 41.784 42.059 -0.092 0.000 0.919 59 L HN 0.384 nan 8.230 nan 0.000 0.443 60 D N 0.708 121.070 120.400 -0.064 0.000 2.348 60 D HA -0.215 4.427 4.640 0.003 0.000 0.216 60 D C 1.779 178.068 176.300 -0.018 0.000 0.970 60 D CA 0.715 54.695 54.000 -0.033 0.000 0.889 60 D CB -0.143 40.648 40.800 -0.014 0.000 0.912 60 D HN 0.492 nan 8.370 nan 0.000 0.524 61 R N 0.690 121.174 120.500 -0.028 0.000 2.397 61 R HA 0.210 4.552 4.340 0.003 0.000 0.241 61 R C 0.823 177.158 176.300 0.058 0.000 0.914 61 R CA -0.276 55.857 56.100 0.055 0.000 1.071 61 R CB -0.111 30.280 30.300 0.151 0.000 1.116 61 R HN 0.101 nan 8.270 nan 0.000 0.524 62 V N -0.557 119.234 119.914 -0.205 0.000 2.953 62 V HA 0.469 4.591 4.120 0.003 0.000 0.304 62 V C -2.391 173.698 176.094 -0.009 0.000 1.073 62 V CA -2.436 59.710 62.300 -0.256 0.000 1.064 62 V CB 0.562 32.093 31.823 -0.487 0.000 1.047 62 V HN -0.030 nan 8.190 nan 0.000 0.478 63 P HA 0.204 nan 4.420 nan 0.000 0.265 63 P C 0.738 178.055 177.300 0.027 0.000 1.193 63 P CA 0.625 63.765 63.100 0.067 0.000 0.765 63 P CB 0.767 32.521 31.700 0.089 0.000 0.823 64 A N 4.020 126.855 122.820 0.026 0.000 1.948 64 A HA -0.235 4.087 4.320 0.003 0.000 0.220 64 A C 1.674 179.269 177.584 0.017 0.000 1.177 64 A CA 2.097 54.144 52.037 0.016 0.000 0.636 64 A CB -1.061 17.950 19.000 0.018 0.000 0.815 64 A HN 0.673 nan 8.150 nan 0.000 0.449 65 D N -0.791 119.624 120.400 0.024 0.000 2.348 65 D HA -0.083 4.559 4.640 0.003 0.000 0.216 65 D C 1.299 177.615 176.300 0.027 0.000 0.970 65 D CA 1.066 55.081 54.000 0.026 0.000 0.889 65 D CB -0.207 40.610 40.800 0.028 0.000 0.912 65 D HN 0.523 nan 8.370 nan 0.000 0.524 66 K N -0.289 120.125 120.400 0.023 0.000 2.373 66 K HA 0.121 4.444 4.320 0.003 0.000 0.200 66 K C 1.839 178.441 176.600 0.002 0.000 1.054 66 K CA -0.308 55.992 56.287 0.021 0.000 1.065 66 K CB 0.826 33.344 32.500 0.029 0.000 0.886 66 K HN -0.082 nan 8.250 nan 0.000 0.546 67 K N 1.096 121.492 120.400 -0.007 0.000 2.009 67 K HA -0.131 4.191 4.320 0.003 0.000 0.210 67 K C 1.968 178.567 176.600 -0.002 0.000 1.049 67 K CA 1.762 58.035 56.287 -0.023 0.000 0.929 67 K CB -0.182 32.306 32.500 -0.020 0.000 0.714 67 K HN 0.241 nan 8.250 nan 0.000 0.440 68 G N 0.386 109.196 108.800 0.017 0.000 2.421 68 G HA2 -0.262 3.700 3.960 0.003 0.000 0.216 68 G HA3 -0.262 3.700 3.960 0.003 0.000 0.216 68 G C 1.572 176.501 174.900 0.050 0.000 1.171 68 G CA 1.020 46.141 45.100 0.034 0.000 0.775 68 G HN 0.446 nan 8.290 nan 0.000 0.543 69 A N 0.386 123.237 122.820 0.053 0.000 1.933 69 A HA 0.101 4.423 4.320 0.003 0.000 0.218 69 A C 2.445 180.074 177.584 0.075 0.000 1.175 69 A CA 1.288 53.368 52.037 0.073 0.000 0.628 69 A CB -0.368 18.673 19.000 0.068 0.000 0.814 69 A HN 0.362 nan 8.150 nan 0.000 0.444 70 L N -1.360 119.891 121.223 0.048 0.000 2.109 70 L HA -0.108 4.234 4.340 0.003 0.000 0.207 70 L C 2.769 179.658 176.870 0.032 0.000 1.086 70 L CA 1.362 56.230 54.840 0.046 0.000 0.760 70 L CB -0.453 41.606 42.059 0.001 0.000 0.910 70 L HN 0.468 nan 8.230 nan 0.000 0.437 71 R N 0.476 120.984 120.500 0.014 0.000 2.083 71 R HA -0.191 4.151 4.340 0.003 0.000 0.237 71 R C 2.065 178.378 176.300 0.022 0.000 1.137 71 R CA 1.982 58.086 56.100 0.006 0.000 0.951 71 R CB -0.097 30.209 30.300 0.011 0.000 0.851 71 R HN 0.385 nan 8.270 nan 0.000 0.434 72 N N 0.363 119.097 118.700 0.056 0.000 2.135 72 N HA -0.100 4.642 4.740 0.003 0.000 0.186 72 N C 1.277 176.804 175.510 0.029 0.000 1.027 72 N CA 1.289 54.386 53.050 0.079 0.000 0.849 72 N CB -0.346 38.227 38.487 0.143 0.000 1.002 72 N HN 0.345 nan 8.380 nan 0.000 0.425 73 N N 0.459 119.212 118.700 0.090 0.000 2.368 73 N HA 0.101 4.843 4.740 0.003 0.000 0.178 73 N C 1.587 177.175 175.510 0.129 0.000 1.021 73 N CA 0.607 53.748 53.050 0.151 0.000 0.875 73 N CB -0.004 38.623 38.487 0.234 0.000 1.020 73 N HN 0.126 nan 8.380 nan 0.000 0.433 74 A N 1.143 124.034 122.820 0.119 0.000 1.930 74 A HA 0.040 4.362 4.320 0.003 0.000 0.217 74 A C 2.308 179.886 177.584 -0.010 0.000 1.175 74 A CA 1.815 53.915 52.037 0.105 0.000 0.627 74 A CB -1.118 17.956 19.000 0.125 0.000 0.815 74 A HN 0.327 nan 8.150 nan 0.000 0.443 75 G N -0.312 108.455 108.800 -0.055 0.000 2.446 75 G HA2 -0.031 3.931 3.960 0.003 0.000 0.217 75 G HA3 -0.031 3.931 3.960 0.003 0.000 0.217 75 G C 1.557 176.332 174.900 -0.209 0.000 1.168 75 G CA 1.300 46.320 45.100 -0.134 0.000 0.771 75 G HN 0.699 nan 8.290 nan 0.000 0.551 76 G N -0.088 108.542 108.800 -0.283 0.000 2.440 76 G HA2 -0.285 3.677 3.960 0.003 0.000 0.218 76 G HA3 -0.285 3.677 3.960 0.003 0.000 0.218 76 G C 1.636 176.491 174.900 -0.075 0.000 1.154 76 G CA 1.476 46.260 45.100 -0.528 0.000 0.767 76 G HN 0.553 nan 8.290 nan 0.000 0.552 77 H N 1.366 120.410 119.070 -0.044 0.000 2.321 77 H HA 0.127 4.685 4.556 0.004 0.000 0.300 77 H C 2.670 177.974 175.328 -0.040 0.000 1.087 77 H CA 1.824 57.932 56.048 0.099 0.000 1.319 77 H CB -0.538 29.255 29.762 0.052 0.000 1.379 77 H HN 0.264 nan 8.280 nan 0.000 0.501 78 A N 0.591 123.250 122.820 -0.270 0.000 1.902 78 A HA -0.211 4.111 4.320 0.003 0.000 0.217 78 A C 2.287 179.669 177.584 -0.337 0.000 1.181 78 A CA 1.786 53.611 52.037 -0.352 0.000 0.623 78 A CB -0.446 18.383 19.000 -0.286 0.000 0.818 78 A HN 0.538 nan 8.150 nan 0.000 0.443 79 N N -0.507 117.949 118.700 -0.407 0.000 2.106 79 N HA -0.111 4.631 4.740 0.003 0.000 0.188 79 N C 1.526 176.636 175.510 -0.667 0.000 1.029 79 N CA 1.799 54.442 53.050 -0.678 0.000 0.848 79 N CB -0.671 37.118 38.487 -1.162 0.000 1.007 79 N HN 0.722 nan 8.380 nan 0.000 0.423 80 H N -0.130 118.635 119.070 -0.508 0.000 2.395 80 H HA 0.169 4.728 4.556 0.005 0.000 0.299 80 H C 2.105 176.974 175.328 -0.765 0.000 1.070 80 H CA 1.261 56.868 56.048 -0.735 0.000 1.356 80 H CB -0.038 29.146 29.762 -0.962 0.000 1.401 80 H HN 0.094 nan 8.280 nan 0.000 0.524 81 S N 0.221 115.767 115.700 -0.257 0.000 2.359 81 S HA -0.219 4.253 4.470 0.003 0.000 0.224 81 S C 2.143 176.738 174.600 -0.009 0.000 1.035 81 S CA 1.425 59.648 58.200 0.039 0.000 1.018 81 S CB -0.222 62.950 63.200 -0.046 0.000 0.876 81 S HN 0.405 nan 8.310 nan 0.000 0.448 82 M N -0.025 119.528 119.600 -0.079 0.000 2.132 82 M HA -0.084 4.398 4.480 0.003 0.000 0.263 82 M C 1.916 178.273 176.300 0.094 0.000 1.065 82 M CA 1.459 56.770 55.300 0.019 0.000 1.122 82 M CB -0.218 32.400 32.600 0.030 0.000 1.365 82 M HN 0.337 nan 8.290 nan 0.000 0.411 83 F N 0.293 120.127 119.950 -0.193 0.000 2.095 83 F HA -0.223 4.302 4.527 -0.004 0.000 0.298 83 F C 1.428 177.250 175.800 0.036 0.000 1.104 83 F CA 1.788 59.716 58.000 -0.120 0.000 1.232 83 F CB -0.921 37.902 39.000 -0.295 0.000 0.987 83 F HN 0.252 nan 8.300 nan 0.000 0.475 84 W N 0.424 121.837 121.300 0.187 0.000 2.363 84 W HA -0.194 4.468 4.660 0.004 0.000 0.296 84 W C 2.411 178.986 176.519 0.092 0.000 1.212 84 W CA 0.850 58.247 57.345 0.088 0.000 1.260 84 W CB -0.779 28.720 29.460 0.066 0.000 1.131 84 W HN 0.071 nan 8.180 nan 0.000 0.530 85 Q N 0.121 120.081 119.800 0.267 0.000 2.230 85 Q HA -0.121 4.221 4.340 0.003 0.000 0.202 85 Q C 1.847 177.923 176.000 0.126 0.000 0.963 85 Q CA 1.196 57.106 55.803 0.179 0.000 0.866 85 Q CB -0.312 28.505 28.738 0.132 0.000 0.931 85 Q HN 0.497 nan 8.270 nan 0.000 0.452 86 I N -3.289 117.333 120.570 0.088 0.000 3.793 86 I HA 0.149 4.321 4.170 0.003 0.000 0.315 86 I C 0.423 176.472 176.117 -0.113 0.000 1.275 86 I CA 0.416 61.717 61.300 0.001 0.000 1.214 86 I CB -0.044 37.979 38.000 0.038 0.000 1.018 86 I HN -0.088 nan 8.210 nan 0.000 0.439 87 M N 0.714 120.277 119.600 -0.062 0.000 2.598 87 M HA 0.776 5.259 4.480 0.003 0.000 0.317 87 M C 0.177 176.413 176.300 -0.107 0.000 1.201 87 M CA -0.480 54.714 55.300 -0.177 0.000 0.971 87 M CB 2.042 34.512 32.600 -0.217 0.000 1.657 87 M HN 0.212 nan 8.290 nan 0.000 0.470 88 G N 0.614 109.257 108.800 -0.261 0.000 2.646 88 G HA2 0.476 4.438 3.960 0.003 0.000 0.291 88 G HA3 0.476 4.438 3.960 0.003 0.000 0.291 88 G C -1.901 172.835 174.900 -0.272 0.000 1.445 88 G CA -0.549 44.407 45.100 -0.241 0.000 0.814 88 G HN 0.630 nan 8.290 nan 0.000 0.495 97 N N 2.473 121.218 118.700 0.076 0.000 2.401 97 N HA 0.478 5.220 4.740 0.003 0.000 0.255 97 N C -0.079 175.491 175.510 0.099 0.000 1.110 97 N CA 0.530 53.656 53.050 0.127 0.000 0.949 97 N CB 0.237 38.839 38.487 0.192 0.000 1.110 97 N HN 0.692 nan 8.380 nan 0.000 0.490 98 Q N 2.419 122.102 119.800 -0.195 0.000 2.482 98 Q HA 0.608 4.950 4.340 0.003 0.000 0.286 98 Q C -3.030 172.315 176.000 -1.092 0.000 1.007 98 Q CA -1.746 53.509 55.803 -0.913 0.000 0.801 98 Q CB 1.905 30.097 28.738 -0.911 0.000 1.455 98 Q HN 0.256 nan 8.270 nan 0.000 0.398 99 P HA 0.218 nan 4.420 nan 0.000 0.279 99 P C -0.703 176.246 177.300 -0.585 0.000 1.282 99 P CA -0.152 62.371 63.100 -0.961 0.000 0.788 99 P CB 1.159 32.200 31.700 -1.098 0.000 1.139 100 S N -3.311 112.184 115.700 -0.343 0.000 2.688 100 S HA 0.710 5.182 4.470 0.003 0.000 0.275 100 S C 0.297 174.799 174.600 -0.163 0.000 1.175 100 S CA 0.020 58.080 58.200 -0.234 0.000 0.818 100 S CB 0.894 63.998 63.200 -0.161 0.000 1.157 100 S HN 0.925 nan 8.310 nan 0.000 0.482 101 G N 1.831 110.561 108.800 -0.117 0.000 2.547 101 G HA2 -0.336 3.626 3.960 0.003 0.000 0.271 101 G HA3 -0.336 3.626 3.960 0.003 0.000 0.271 101 G C 0.638 175.494 174.900 -0.073 0.000 1.209 101 G CA 0.901 45.959 45.100 -0.070 0.000 0.959 101 G HN 1.520 nan 8.290 nan 0.000 0.563 102 E N 0.187 120.371 120.200 -0.027 0.000 2.285 102 E HA 0.089 4.441 4.350 0.003 0.000 0.194 102 E C 2.507 179.033 176.600 -0.123 0.000 0.997 102 E CA 1.243 57.639 56.400 -0.008 0.000 0.845 102 E CB -0.034 29.724 29.700 0.097 0.000 0.782 102 E HN 0.547 nan 8.360 nan 0.000 0.491 103 L N 1.107 122.205 121.223 -0.209 0.000 2.017 103 L HA -0.095 4.247 4.340 0.003 0.000 0.208 103 L C 2.299 178.945 176.870 -0.373 0.000 1.073 103 L CA 1.355 55.924 54.840 -0.452 0.000 0.745 103 L CB -0.663 41.217 42.059 -0.300 0.000 0.894 103 L HN 0.304 nan 8.230 nan 0.000 0.432 104 L N -0.300 120.743 121.223 -0.301 0.000 2.042 104 L HA -0.228 4.114 4.340 0.003 0.000 0.210 104 L C 2.064 178.823 176.870 -0.184 0.000 1.076 104 L CA 1.976 56.645 54.840 -0.284 0.000 0.749 104 L CB -1.067 40.821 42.059 -0.286 0.000 0.893 104 L HN 0.321 nan 8.230 nan 0.000 0.432 105 D N -0.140 120.172 120.400 -0.147 0.000 2.123 105 D HA -0.165 4.477 4.640 0.003 0.000 0.196 105 D C 2.184 178.429 176.300 -0.092 0.000 0.992 105 D CA 1.598 55.542 54.000 -0.093 0.000 0.833 105 D CB -0.213 40.553 40.800 -0.057 0.000 0.954 105 D HN 0.522 nan 8.370 nan 0.000 0.455 106 A N 0.426 123.159 122.820 -0.145 0.000 1.930 106 A HA -0.089 4.233 4.320 0.003 0.000 0.217 106 A C 2.373 179.886 177.584 -0.118 0.000 1.175 106 A CA 0.653 52.608 52.037 -0.136 0.000 0.627 106 A CB -0.562 18.284 19.000 -0.257 0.000 0.815 106 A HN 0.180 nan 8.150 nan 0.000 0.443 107 I N 0.064 120.565 120.570 -0.115 0.000 2.179 107 I HA -0.269 3.903 4.170 0.003 0.000 0.242 107 I C 2.137 178.323 176.117 0.116 0.000 1.088 107 I CA 1.234 62.565 61.300 0.052 0.000 1.357 107 I CB -0.473 37.488 38.000 -0.066 0.000 1.051 107 I HN 0.298 nan 8.210 nan 0.000 0.409 108 N N 0.387 119.103 118.700 0.026 0.000 2.094 108 N HA -0.213 4.529 4.740 0.003 0.000 0.191 108 N C 1.997 177.510 175.510 0.006 0.000 1.023 108 N CA 1.812 54.882 53.050 0.033 0.000 0.857 108 N CB -0.552 37.932 38.487 -0.005 0.000 1.013 108 N HN 0.259 nan 8.380 nan 0.000 0.426 109 S N 0.104 115.780 115.700 -0.039 0.000 2.368 109 S HA -0.003 4.469 4.470 0.003 0.000 0.225 109 S C 1.899 176.421 174.600 -0.130 0.000 1.030 109 S CA 1.345 59.506 58.200 -0.065 0.000 0.999 109 S CB -0.188 62.977 63.200 -0.058 0.000 0.844 109 S HN 0.394 nan 8.310 nan 0.000 0.459 110 A N -0.383 122.281 122.820 -0.261 0.000 1.935 110 A HA 0.294 4.616 4.320 0.003 0.000 0.214 110 A C 1.437 178.648 177.584 -0.621 0.000 1.178 110 A CA 0.887 52.581 52.037 -0.572 0.000 0.640 110 A CB -0.439 17.966 19.000 -0.993 0.000 0.825 110 A HN 0.628 nan 8.150 nan 0.000 0.447 111 F N -2.169 117.823 119.950 0.069 0.000 2.728 111 F HA 0.427 4.968 4.527 0.023 0.000 0.314 111 F C 1.831 177.669 175.800 0.063 0.000 1.094 111 F CA 0.291 58.347 58.000 0.094 0.000 1.217 111 F CB 0.535 39.639 39.000 0.174 0.000 1.056 111 F HN 0.372 nan 8.300 nan 0.000 0.577 112 G N 0.602 109.499 108.800 0.162 0.000 2.420 112 G HA2 -0.221 3.741 3.960 0.003 0.000 0.221 112 G HA3 -0.221 3.741 3.960 0.003 0.000 0.221 112 G C 0.331 175.290 174.900 0.097 0.000 1.117 112 G CA 0.200 45.362 45.100 0.103 0.000 0.657 112 G HN 0.820 nan 8.290 nan 0.000 0.512 113 S N -1.477 114.307 115.700 0.140 0.000 2.611 113 S HA 0.620 5.092 4.470 0.003 0.000 0.268 113 S C 0.281 174.982 174.600 0.169 0.000 1.156 113 S CA 0.382 58.650 58.200 0.114 0.000 0.817 113 S CB 0.968 64.204 63.200 0.060 0.000 1.122 113 S HN 1.281 nan 8.310 nan 0.000 0.466 114 F N 1.789 121.721 119.950 -0.030 0.000 2.134 114 F HA -0.008 4.540 4.527 0.035 0.000 0.299 114 F C 1.766 177.527 175.800 -0.065 0.000 1.097 114 F CA 2.097 60.062 58.000 -0.058 0.000 1.264 114 F CB -0.574 38.312 39.000 -0.189 0.000 1.001 114 F HN 0.703 nan 8.300 nan 0.000 0.479 115 D N 0.452 120.723 120.400 -0.214 0.000 2.097 115 D HA -0.182 4.460 4.640 0.003 0.000 0.195 115 D C 2.392 178.525 176.300 -0.279 0.000 0.989 115 D CA 1.598 55.401 54.000 -0.329 0.000 0.827 115 D CB -0.643 40.057 40.800 -0.166 0.000 0.966 115 D HN 0.392 nan 8.370 nan 0.000 0.456 116 A N 0.768 123.519 122.820 -0.116 0.000 1.933 116 A HA -0.166 4.156 4.320 0.003 0.000 0.218 116 A C 2.041 179.562 177.584 -0.104 0.000 1.175 116 A CA 0.971 52.974 52.037 -0.056 0.000 0.628 116 A CB -0.902 18.135 19.000 0.062 0.000 0.814 116 A HN 0.266 nan 8.150 nan 0.000 0.444 117 F N 0.996 120.791 119.950 -0.257 0.000 2.102 117 F HA -0.149 4.408 4.527 0.049 0.000 0.298 117 F C 1.984 177.548 175.800 -0.393 0.000 1.105 117 F CA 2.146 59.855 58.000 -0.486 0.000 1.239 117 F CB -0.418 38.318 39.000 -0.439 0.000 0.991 117 F HN 0.133 nan 8.300 nan 0.000 0.474 118 K N -0.001 119.772 120.400 -1.045 0.000 2.063 118 K HA -0.252 4.070 4.320 0.003 0.000 0.208 118 K C 2.306 178.643 176.600 -0.439 0.000 1.048 118 K CA 1.768 57.411 56.287 -1.073 0.000 0.928 118 K CB -0.474 31.228 32.500 -1.330 0.000 0.713 118 K HN 0.455 nan 8.250 nan 0.000 0.442 119 Q N 1.330 120.922 119.800 -0.347 0.000 2.084 119 Q HA -0.213 4.129 4.340 0.003 0.000 0.202 119 Q C 2.123 178.049 176.000 -0.123 0.000 0.978 119 Q CA 1.601 57.302 55.803 -0.170 0.000 0.844 119 Q CB 0.069 28.726 28.738 -0.135 0.000 0.898 119 Q HN 0.206 nan 8.270 nan 0.000 0.426 120 K N -0.488 119.814 120.400 -0.164 0.000 2.057 120 K HA -0.162 4.160 4.320 0.003 0.000 0.206 120 K C 1.956 178.507 176.600 -0.081 0.000 1.050 120 K CA 1.200 57.431 56.287 -0.094 0.000 0.935 120 K CB -0.317 32.133 32.500 -0.082 0.000 0.715 120 K HN 0.159 nan 8.250 nan 0.000 0.439 121 F N 2.182 121.932 119.950 -0.333 0.000 2.102 121 F HA -0.155 4.354 4.527 -0.030 0.000 0.298 121 F C 1.952 177.680 175.800 -0.121 0.000 1.105 121 F CA 1.718 59.587 58.000 -0.218 0.000 1.239 121 F CB 0.023 38.810 39.000 -0.357 0.000 0.991 121 F HN 0.130 nan 8.300 nan 0.000 0.474 122 E N -0.341 119.923 120.200 0.106 0.000 2.110 122 E HA -0.274 4.078 4.350 0.003 0.000 0.193 122 E C 1.776 178.312 176.600 -0.107 0.000 0.988 122 E CA 1.458 57.859 56.400 0.002 0.000 0.804 122 E CB -0.345 29.406 29.700 0.085 0.000 0.745 122 E HN 0.475 nan 8.360 nan 0.000 0.458 123 D N 0.469 120.819 120.400 -0.083 0.000 2.117 123 D HA -0.146 4.496 4.640 0.003 0.000 0.197 123 D C 1.901 178.138 176.300 -0.106 0.000 0.987 123 D CA 1.563 55.517 54.000 -0.078 0.000 0.829 123 D CB -0.035 40.736 40.800 -0.048 0.000 0.961 123 D HN 0.138 nan 8.370 nan 0.000 0.460 124 A N 0.384 123.119 122.820 -0.142 0.000 1.902 124 A HA 0.020 4.343 4.320 0.003 0.000 0.217 124 A C 2.370 179.821 177.584 -0.222 0.000 1.181 124 A CA 2.250 54.192 52.037 -0.159 0.000 0.623 124 A CB -1.059 17.836 19.000 -0.174 0.000 0.818 124 A HN 0.336 nan 8.150 nan 0.000 0.443 125 A N -0.397 122.219 122.820 -0.339 0.000 1.930 125 A HA -0.106 4.216 4.320 0.003 0.000 0.217 125 A C 2.097 179.545 177.584 -0.226 0.000 1.175 125 A CA 1.645 53.472 52.037 -0.350 0.000 0.627 125 A CB -0.347 18.371 19.000 -0.470 0.000 0.815 125 A HN 0.530 nan 8.150 nan 0.000 0.443 126 K N -1.153 119.141 120.400 -0.175 0.000 2.155 126 K HA -0.040 4.282 4.320 0.003 0.000 0.203 126 K C 1.629 178.187 176.600 -0.069 0.000 1.052 126 K CA 1.475 57.689 56.287 -0.121 0.000 0.948 126 K CB -0.157 32.285 32.500 -0.095 0.000 0.728 126 K HN 0.367 nan 8.250 nan 0.000 0.448 127 T N 0.428 114.945 114.554 -0.062 0.000 3.067 127 T HA -0.009 4.343 4.350 0.003 0.000 0.257 127 T C 0.476 175.184 174.700 0.014 0.000 1.105 127 T CA 0.074 62.164 62.100 -0.016 0.000 1.104 127 T CB 0.028 68.881 68.868 -0.025 0.000 0.925 127 T HN -0.009 nan 8.240 nan 0.000 0.498 128 R N 2.052 122.536 120.500 -0.027 0.000 2.402 128 R HA 0.151 4.493 4.340 0.003 0.000 0.331 128 R C -0.941 175.370 176.300 0.018 0.000 1.040 128 R CA -0.764 55.329 56.100 -0.011 0.000 0.980 128 R CB -1.309 28.947 30.300 -0.074 0.000 0.967 128 R HN 0.094 nan 8.270 nan 0.000 0.440 129 F N 5.182 125.081 119.950 -0.084 0.000 2.427 129 F HA 0.477 5.002 4.527 -0.002 0.000 0.352 129 F C 1.231 176.957 175.800 -0.122 0.000 1.100 129 F CA 1.333 59.281 58.000 -0.088 0.000 1.191 129 F CB 0.742 39.702 39.000 -0.067 0.000 1.128 129 F HN 0.881 nan 8.300 nan 0.000 0.533 130 G N 3.338 111.717 108.800 -0.700 0.000 2.525 130 G HA2 -0.196 3.766 3.960 0.003 0.000 0.248 130 G HA3 -0.196 3.766 3.960 0.003 0.000 0.248 130 G C -0.707 173.901 174.900 -0.486 0.000 1.238 130 G CA -0.347 44.412 45.100 -0.569 0.000 0.926 130 G HN 0.859 nan 8.290 nan 0.000 0.574 131 S N 0.708 116.048 115.700 -0.601 0.000 2.554 131 S HA 0.778 5.250 4.470 0.003 0.000 0.278 131 S C 0.762 175.024 174.600 -0.563 0.000 1.242 131 S CA 0.909 58.538 58.200 -0.952 0.000 1.051 131 S CB 1.145 63.221 63.200 -1.875 0.000 0.986 131 S HN 2.218 nan 8.310 nan 0.000 0.502 132 G N 0.998 109.570 108.800 -0.381 0.000 2.360 132 G HA2 0.433 4.396 3.960 0.003 0.000 0.276 132 G HA3 0.433 4.396 3.960 0.003 0.000 0.276 132 G C -2.567 172.296 174.900 -0.062 0.000 1.256 132 G CA -0.825 44.326 45.100 0.085 0.000 0.890 132 G HN 0.561 nan 8.290 nan 0.000 0.486 133 W N -0.293 120.912 121.300 -0.158 0.000 3.107 133 W HA 0.768 5.432 4.660 0.006 0.000 0.331 133 W C 0.022 176.170 176.519 -0.617 0.000 1.204 133 W CA -0.066 56.970 57.345 -0.516 0.000 1.184 133 W CB 2.334 31.322 29.460 -0.787 0.000 1.421 133 W HN 0.958 nan 8.180 nan 0.000 0.544 134 A N 1.276 123.739 122.820 -0.595 0.000 2.340 134 A HA 0.937 5.259 4.320 0.003 0.000 0.331 134 A C -2.029 175.206 177.584 -0.581 0.000 1.140 134 A CA -0.570 51.114 52.037 -0.589 0.000 0.801 134 A CB 0.741 19.241 19.000 -0.835 0.000 1.234 134 A HN 0.639 nan 8.150 nan 0.000 0.469 135 W N 0.731 122.051 121.300 0.033 0.000 3.032 135 W HA 0.561 5.229 4.660 0.013 0.000 0.335 135 W C -0.824 175.959 176.519 0.439 0.000 1.154 135 W CA -0.569 56.941 57.345 0.274 0.000 1.204 135 W CB 1.912 31.469 29.460 0.162 0.000 1.416 135 W HN 0.573 nan 8.180 nan 0.000 0.521 136 L N 4.756 126.473 121.223 0.823 0.000 2.272 136 L HA 0.787 5.130 4.340 0.003 0.000 0.289 136 L C -0.395 176.762 176.870 0.478 0.000 1.032 136 L CA -0.749 54.488 54.840 0.662 0.000 0.810 136 L CB 0.543 42.979 42.059 0.627 0.000 1.205 136 L HN 0.324 nan 8.230 nan 0.000 0.422 137 V N 3.071 123.216 119.914 0.385 0.000 2.960 137 V HA 0.744 4.866 4.120 0.003 0.000 0.315 137 V C -0.640 175.591 176.094 0.228 0.000 1.087 137 V CA -0.839 61.609 62.300 0.248 0.000 0.982 137 V CB 1.858 33.773 31.823 0.153 0.000 1.039 137 V HN 0.444 nan 8.190 nan 0.000 0.437 138 V N 2.588 122.604 119.914 0.169 0.000 2.394 138 V HA 0.594 4.716 4.120 0.003 0.000 0.282 138 V C 0.031 176.174 176.094 0.081 0.000 1.031 138 V CA -0.425 61.964 62.300 0.147 0.000 0.881 138 V CB 1.296 33.197 31.823 0.131 0.000 0.982 138 V HN 0.915 nan 8.190 nan 0.000 0.451 139 K N 3.399 123.843 120.400 0.073 0.000 2.579 139 K HA 0.284 4.606 4.320 0.003 0.000 0.250 139 K C -0.743 175.875 176.600 0.030 0.000 0.952 139 K CA -0.351 55.961 56.287 0.042 0.000 0.857 139 K CB 1.218 33.746 32.500 0.048 0.000 1.123 139 K HN 0.812 nan 8.250 nan 0.000 0.433 140 D N 2.813 123.222 120.400 0.014 0.000 2.723 140 D HA -0.185 4.457 4.640 0.003 0.000 0.236 140 D C 0.672 176.978 176.300 0.009 0.000 1.138 140 D CA 1.566 55.570 54.000 0.007 0.000 0.676 140 D CB -1.113 39.691 40.800 0.007 0.000 1.069 140 D HN 1.053 nan 8.370 nan 0.000 0.430 141 G N -0.206 108.600 108.800 0.009 0.000 2.175 141 G HA2 -0.385 3.577 3.960 0.003 0.000 0.265 141 G HA3 -0.385 3.577 3.960 0.003 0.000 0.265 141 G C 0.317 175.253 174.900 0.061 0.000 0.979 141 G CA 1.151 46.260 45.100 0.015 0.000 0.663 141 G HN 0.647 nan 8.290 nan 0.000 0.533 142 K N -0.270 120.166 120.400 0.059 0.000 2.259 142 K HA 0.734 5.056 4.320 0.003 0.000 0.249 142 K C 0.384 177.033 176.600 0.082 0.000 0.942 142 K CA -1.084 55.235 56.287 0.053 0.000 0.816 142 K CB 0.971 33.475 32.500 0.006 0.000 1.155 142 K HN 0.113 nan 8.250 nan 0.000 0.428 143 L N 2.034 123.291 121.223 0.057 0.000 2.399 143 L HA 0.380 4.722 4.340 0.003 0.000 0.266 143 L C -0.109 176.844 176.870 0.138 0.000 1.114 143 L CA -0.250 54.673 54.840 0.139 0.000 0.804 143 L CB 0.935 43.101 42.059 0.178 0.000 1.146 143 L HN 0.732 nan 8.230 nan 0.000 0.451 144 D N 0.136 120.748 120.400 0.353 0.000 2.622 144 D HA 0.481 5.123 4.640 0.003 0.000 0.255 144 D C -1.608 175.013 176.300 0.535 0.000 1.246 144 D CA -0.235 54.019 54.000 0.423 0.000 0.795 144 D CB 2.569 43.513 40.800 0.240 0.000 1.369 144 D HN 0.062 nan 8.370 nan 0.000 0.425 145 V N 1.624 121.835 119.914 0.495 0.000 2.448 145 V HA 0.682 4.804 4.120 0.003 0.000 0.295 145 V C -0.024 176.233 176.094 0.273 0.000 1.025 145 V CA -0.604 61.941 62.300 0.407 0.000 0.859 145 V CB 1.296 33.324 31.823 0.341 0.000 0.988 145 V HN 0.500 nan 8.190 nan 0.000 0.431 146 V N 2.095 122.171 119.914 0.270 0.000 3.130 146 V HA 1.013 5.135 4.120 0.003 0.000 0.310 146 V C -0.327 175.915 176.094 0.246 0.000 1.158 146 V CA -0.604 61.828 62.300 0.220 0.000 1.029 146 V CB 2.158 34.104 31.823 0.204 0.000 1.057 146 V HN 0.906 nan 8.190 nan 0.000 0.436 147 S N 0.751 116.570 115.700 0.199 0.000 2.634 147 S HA 0.963 5.435 4.470 0.003 0.000 0.296 147 S C -0.337 174.422 174.600 0.266 0.000 1.104 147 S CA 0.006 58.330 58.200 0.206 0.000 0.920 147 S CB 2.022 65.244 63.200 0.036 0.000 1.111 147 S HN 2.028 nan 8.310 nan 0.000 0.493 148 T N -1.285 113.467 114.554 0.330 0.000 2.906 148 T HA 0.834 5.187 4.350 0.003 0.000 0.295 148 T C -0.199 174.647 174.700 0.244 0.000 1.075 148 T CA -0.739 61.540 62.100 0.298 0.000 1.005 148 T CB 1.194 70.304 68.868 0.402 0.000 1.136 148 T HN 1.298 nan 8.240 nan 0.000 0.498 149 A N 1.744 124.670 122.820 0.178 0.000 2.316 149 A HA 0.716 5.038 4.320 0.003 0.000 0.284 149 A C 0.767 178.483 177.584 0.220 0.000 1.115 149 A CA -0.124 51.992 52.037 0.132 0.000 0.812 149 A CB -0.879 18.166 19.000 0.074 0.000 1.064 149 A HN 1.186 nan 8.150 nan 0.000 0.489 150 N N -0.559 118.257 118.700 0.193 0.000 1.293 150 N HA -0.214 4.528 4.740 0.003 0.000 0.140 150 N C -0.060 175.909 175.510 0.765 0.000 0.753 150 N CA 1.744 55.035 53.050 0.403 0.000 0.979 150 N CB -0.554 38.087 38.487 0.255 0.000 1.228 150 N HN 0.705 nan 8.380 nan 0.000 0.509 151 Q N 1.339 121.429 119.800 0.483 0.000 2.201 151 Q HA 0.253 4.595 4.340 0.003 0.000 0.236 151 Q C -1.205 174.844 176.000 0.081 0.000 0.857 151 Q CA 0.191 56.142 55.803 0.247 0.000 1.025 151 Q CB 0.048 28.784 28.738 -0.005 0.000 1.124 151 Q HN 0.373 nan 8.270 nan 0.000 0.473 152 D N 1.690 122.178 120.400 0.146 0.000 2.382 152 D HA 0.108 4.750 4.640 0.003 0.000 0.240 152 D C 0.069 176.365 176.300 -0.007 0.000 1.146 152 D CA 0.413 54.445 54.000 0.053 0.000 0.897 152 D CB 0.741 41.589 40.800 0.080 0.000 1.197 152 D HN -0.040 nan 8.370 nan 0.000 0.432 153 N N 0.891 119.484 118.700 -0.178 0.000 2.287 153 N HA 0.210 4.952 4.740 0.003 0.000 0.289 153 N C -2.455 172.776 175.510 -0.466 0.000 1.066 153 N CA -1.814 50.945 53.050 -0.485 0.000 0.841 153 N CB 2.441 40.631 38.487 -0.494 0.000 1.599 153 N HN -0.173 nan 8.380 nan 0.000 0.476 154 P HA -0.023 nan 4.420 nan 0.000 0.221 154 P C 1.507 178.638 177.300 -0.282 0.000 1.145 154 P CA 0.873 63.735 63.100 -0.397 0.000 0.795 154 P CB 0.377 31.812 31.700 -0.441 0.000 0.775 155 L N -2.052 118.977 121.223 -0.323 0.000 2.187 155 L HA -0.160 4.182 4.340 0.003 0.000 0.213 155 L C 2.308 179.086 176.870 -0.153 0.000 1.100 155 L CA 1.334 56.047 54.840 -0.211 0.000 0.765 155 L CB -0.763 41.167 42.059 -0.215 0.000 0.904 155 L HN 0.049 nan 8.230 nan 0.000 0.437 156 M N -0.723 118.780 119.600 -0.160 0.000 2.374 156 M HA 0.042 4.524 4.480 0.003 0.000 0.264 156 M C 1.049 177.300 176.300 -0.081 0.000 1.067 156 M CA 0.872 56.106 55.300 -0.109 0.000 1.103 156 M CB -0.348 32.191 32.600 -0.101 0.000 1.402 156 M HN 0.375 nan 8.290 nan 0.000 0.444 157 G N 0.460 109.209 108.800 -0.085 0.000 2.690 157 G HA2 -0.213 3.749 3.960 0.003 0.000 0.686 157 G HA3 -0.213 3.749 3.960 0.003 0.000 0.686 157 G C -0.053 174.822 174.900 -0.041 0.000 1.277 157 G CA -0.129 44.936 45.100 -0.057 0.000 0.799 157 G HN 0.397 nan 8.290 nan 0.000 0.613 158 E N 0.230 120.414 120.200 -0.027 0.000 2.097 158 E HA -0.077 4.275 4.350 0.003 0.000 0.196 158 E C 2.921 179.516 176.600 -0.009 0.000 1.000 158 E CA 2.589 58.981 56.400 -0.013 0.000 0.804 158 E CB -0.277 29.420 29.700 -0.005 0.000 0.740 158 E HN 1.197 nan 8.360 nan 0.000 0.454 159 A N 0.215 123.029 122.820 -0.011 0.000 1.917 159 A HA -0.209 4.113 4.320 0.003 0.000 0.219 159 A C 2.109 179.689 177.584 -0.007 0.000 1.182 159 A CA 1.708 53.741 52.037 -0.007 0.000 0.633 159 A CB -0.453 18.542 19.000 -0.009 0.000 0.819 159 A HN 0.341 nan 8.150 nan 0.000 0.448 160 I N -1.796 118.766 120.570 -0.014 0.000 2.685 160 I HA 0.030 4.202 4.170 0.003 0.000 0.251 160 I C 2.640 178.755 176.117 -0.004 0.000 1.102 160 I CA 0.866 62.159 61.300 -0.011 0.000 1.442 160 I CB -0.091 37.896 38.000 -0.023 0.000 1.194 160 I HN 0.264 nan 8.210 nan 0.000 0.448 161 A N -0.026 122.786 122.820 -0.013 0.000 2.132 161 A HA 0.323 4.645 4.320 0.003 0.000 0.213 161 A C 1.890 179.482 177.584 0.014 0.000 1.154 161 A CA 0.869 52.904 52.037 -0.002 0.000 0.753 161 A CB -0.422 18.556 19.000 -0.037 0.000 0.826 161 A HN 0.578 nan 8.150 nan 0.000 0.469 162 G N -1.575 107.230 108.800 0.008 0.000 2.205 162 G HA2 -0.158 3.805 3.960 0.003 0.000 0.261 162 G HA3 -0.158 3.805 3.960 0.003 0.000 0.261 162 G C 0.426 175.337 174.900 0.019 0.000 0.980 162 G CA 0.900 46.010 45.100 0.017 0.000 0.632 162 G HN 1.881 nan 8.290 nan 0.000 0.533 163 V N -2.799 117.120 119.914 0.007 0.000 3.206 163 V HA 1.004 5.126 4.120 0.003 0.000 0.305 163 V C -0.117 175.960 176.094 -0.027 0.000 1.257 163 V CA 0.246 62.551 62.300 0.008 0.000 1.057 163 V CB 1.625 33.469 31.823 0.035 0.000 1.075 163 V HN 1.821 nan 8.190 nan 0.000 0.443 164 S N -0.602 115.084 115.700 -0.024 0.000 2.671 164 S HA 1.054 5.526 4.470 0.003 0.000 0.277 164 S C -0.081 174.494 174.600 -0.043 0.000 1.165 164 S CA -0.068 58.102 58.200 -0.050 0.000 0.822 164 S CB 1.262 64.443 63.200 -0.033 0.000 1.150 164 S HN 3.035 nan 8.310 nan 0.000 0.479 165 G N -0.182 108.583 108.800 -0.058 0.000 2.357 165 G HA2 0.287 4.249 3.960 0.003 0.000 0.643 165 G HA3 0.287 4.249 3.960 0.003 0.000 0.643 165 G C -0.951 173.902 174.900 -0.078 0.000 1.358 165 G CA -0.482 44.596 45.100 -0.036 0.000 0.986 165 G HN 1.049 nan 8.290 nan 0.000 0.620 166 T N 3.777 118.308 114.554 -0.039 0.000 2.738 166 T HA 0.609 4.961 4.350 0.003 0.000 0.298 166 T C -2.148 172.540 174.700 -0.019 0.000 0.962 166 T CA -0.685 61.382 62.100 -0.054 0.000 0.972 166 T CB 1.665 70.519 68.868 -0.023 0.000 0.928 166 T HN 0.528 nan 8.240 nan 0.000 0.474 167 P HA 0.255 nan 4.420 nan 0.000 0.275 167 P C 0.519 177.905 177.300 0.143 0.000 1.227 167 P CA -0.396 62.724 63.100 0.034 0.000 0.781 167 P CB 0.800 32.407 31.700 -0.155 0.000 0.906 168 I N -0.105 120.616 120.570 0.251 0.000 4.288 168 I HA 0.414 4.587 4.170 0.003 0.000 0.331 168 I C -0.160 176.117 176.117 0.268 0.000 1.322 168 I CA -0.061 61.383 61.300 0.240 0.000 1.149 168 I CB 0.520 38.674 38.000 0.257 0.000 1.112 168 I HN 0.094 nan 8.210 nan 0.000 0.403 169 L N 1.258 122.703 121.223 0.370 0.000 2.505 169 L HA 0.931 5.273 4.340 0.003 0.000 0.259 169 L C -0.958 176.238 176.870 0.543 0.000 0.952 169 L CA -0.168 54.891 54.840 0.365 0.000 0.840 169 L CB 2.106 44.327 42.059 0.269 0.000 1.358 169 L HN 0.134 nan 8.230 nan 0.000 0.409 170 G N 2.005 111.081 108.800 0.459 0.000 2.696 170 G HA2 0.629 4.591 3.960 0.003 0.000 0.295 170 G HA3 0.629 4.591 3.960 0.003 0.000 0.295 170 G C -2.242 172.779 174.900 0.201 0.000 1.398 170 G CA -0.527 44.696 45.100 0.206 0.000 0.920 170 G HN 0.772 nan 8.290 nan 0.000 0.492 171 V N 0.743 120.565 119.914 -0.154 0.000 2.588 171 V HA 0.577 4.699 4.120 0.003 0.000 0.304 171 V C -1.227 174.323 176.094 -0.906 0.000 1.042 171 V CA -0.837 61.127 62.300 -0.560 0.000 0.877 171 V CB 1.882 33.137 31.823 -0.947 0.000 0.996 171 V HN 0.754 nan 8.190 nan 0.000 0.425 172 D N 4.215 123.728 120.400 -1.478 0.000 2.325 172 D HA 0.255 4.898 4.640 0.003 0.000 0.251 172 D C 0.541 176.333 176.300 -0.847 0.000 1.196 172 D CA 0.166 52.968 54.000 -1.998 0.000 0.866 172 D CB 1.698 41.185 40.800 -2.190 0.000 1.101 172 D HN 0.518 nan 8.370 nan 0.000 0.476 173 V N 1.462 120.972 119.914 -0.673 0.000 3.085 173 V HA 0.386 4.508 4.120 0.003 0.000 0.345 173 V C 0.168 176.163 176.094 -0.165 0.000 1.397 173 V CA -0.995 61.179 62.300 -0.211 0.000 1.165 173 V CB -1.126 30.585 31.823 -0.186 0.000 1.153 173 V HN 0.268 nan 8.190 nan 0.000 0.495 174 W N 1.577 122.482 121.300 -0.659 0.000 2.231 174 W HA 0.260 4.920 4.660 -0.001 0.000 0.341 174 W C 1.590 177.639 176.519 -0.784 0.000 1.298 174 W CA 0.308 57.233 57.345 -0.701 0.000 1.266 174 W CB 0.225 29.060 29.460 -1.041 0.000 1.172 174 W HN 0.294 nan 8.180 nan 0.000 0.568 175 E N 0.526 120.402 120.200 -0.540 0.000 2.209 175 E HA -0.286 4.067 4.350 0.003 0.000 0.196 175 E C 2.068 178.257 176.600 -0.686 0.000 0.993 175 E CA 1.595 57.486 56.400 -0.848 0.000 0.819 175 E CB -0.253 29.106 29.700 -0.568 0.000 0.745 175 E HN 0.637 nan 8.360 nan 0.000 0.477 176 H N -0.721 118.129 119.070 -0.368 0.000 2.457 176 H HA 0.001 4.561 4.556 0.007 0.000 0.297 176 H C 1.829 176.887 175.328 -0.449 0.000 1.092 176 H CA 0.950 56.778 56.048 -0.366 0.000 1.309 176 H CB -0.077 29.381 29.762 -0.506 0.000 1.382 176 H HN 0.138 nan 8.280 nan 0.000 0.535 177 A N 0.986 123.518 122.820 -0.481 0.000 2.066 177 A HA -0.090 4.232 4.320 0.003 0.000 0.218 177 A C 1.493 178.915 177.584 -0.270 0.000 1.157 177 A CA 1.066 52.909 52.037 -0.323 0.000 0.670 177 A CB -0.618 18.207 19.000 -0.291 0.000 0.804 177 A HN 0.790 nan 8.150 nan 0.000 0.453 178 Y N -7.266 112.800 120.300 -0.391 0.000 2.666 178 Y HA 0.405 4.974 4.550 0.032 0.000 0.260 178 Y C 1.383 177.252 175.900 -0.051 0.000 1.089 178 Y CA -0.738 57.158 58.100 -0.339 0.000 1.246 178 Y CB -0.323 37.636 38.460 -0.835 0.000 1.353 178 Y HN 0.022 nan 8.280 nan 0.000 0.558 179 Y N 1.539 121.654 120.300 -0.308 0.000 2.242 179 Y HA -0.092 4.460 4.550 0.004 0.000 0.291 179 Y C 1.983 177.859 175.900 -0.041 0.000 1.137 179 Y CA 1.891 59.885 58.100 -0.177 0.000 1.181 179 Y CB -0.036 38.269 38.460 -0.259 0.000 0.989 179 Y HN 0.224 nan 8.280 nan 0.000 0.527 180 L N -0.591 120.656 121.223 0.040 0.000 2.093 180 L HA -0.227 4.115 4.340 0.003 0.000 0.208 180 L C 1.976 178.790 176.870 -0.093 0.000 1.085 180 L CA 1.582 56.423 54.840 0.002 0.000 0.755 180 L CB -0.439 41.636 42.059 0.027 0.000 0.904 180 L HN 0.181 nan 8.230 nan 0.000 0.435 181 N N -1.378 117.236 118.700 -0.144 0.000 2.409 181 N HA -0.068 4.674 4.740 0.003 0.000 0.174 181 N C 1.150 176.302 175.510 -0.596 0.000 1.037 181 N CA 0.900 53.715 53.050 -0.392 0.000 0.898 181 N CB 0.322 38.496 38.487 -0.522 0.000 1.010 181 N HN 0.242 nan 8.380 nan 0.000 0.445 182 Y N -0.120 120.160 120.300 -0.034 0.000 2.471 182 Y HA 0.275 4.842 4.550 0.028 0.000 0.249 182 Y C 0.851 176.650 175.900 -0.167 0.000 1.116 182 Y CA -0.404 57.676 58.100 -0.033 0.000 1.240 182 Y CB 0.264 38.759 38.460 0.057 0.000 1.251 182 Y HN -0.199 nan 8.280 nan 0.000 0.527 183 Q N 0.677 120.266 119.800 -0.352 0.000 2.059 183 Q HA -0.369 3.973 4.340 0.003 0.000 0.424 183 Q C 1.295 176.956 176.000 -0.565 0.000 0.752 183 Q CA 1.970 57.149 55.803 -1.040 0.000 0.867 183 Q CB -1.260 27.109 28.738 -0.615 0.000 3.364 183 Q HN 0.556 nan 8.270 nan 0.000 0.848 184 N N 1.000 119.572 118.700 -0.214 0.000 2.609 184 N HA -0.121 4.621 4.740 0.003 0.000 0.190 184 N C -0.150 175.416 175.510 0.093 0.000 1.157 184 N CA 0.858 53.973 53.050 0.109 0.000 0.918 184 N CB -0.050 38.498 38.487 0.103 0.000 0.978 184 N HN 0.328 nan 8.380 nan 0.000 0.448 185 R N 1.341 121.870 120.500 0.048 0.000 4.138 185 R HA 0.189 4.531 4.340 0.003 0.000 0.206 185 R C 1.307 177.525 176.300 -0.137 0.000 1.667 185 R CA -0.280 55.821 56.100 0.002 0.000 1.481 185 R CB 0.203 30.539 30.300 0.060 0.000 1.388 185 R HN 0.215 nan 8.270 nan 0.000 0.776 186 R N 1.562 121.901 120.500 -0.267 0.000 2.103 186 R HA -0.125 4.217 4.340 0.003 0.000 0.242 186 R C -0.843 175.250 176.300 -0.345 0.000 1.142 186 R CA 1.561 57.327 56.100 -0.557 0.000 0.960 186 R CB -0.504 29.501 30.300 -0.493 0.000 0.858 186 R HN 0.257 nan 8.270 nan 0.000 0.439 187 P HA -0.084 nan 4.420 nan 0.000 0.218 187 P C 0.179 177.380 177.300 -0.166 0.000 1.149 187 P CA 1.292 64.298 63.100 -0.158 0.000 0.817 187 P CB 0.005 31.653 31.700 -0.087 0.000 0.785 188 D N -1.883 118.419 120.400 -0.163 0.000 2.117 188 D HA -0.183 4.459 4.640 0.003 0.000 0.198 188 D C 1.807 177.826 176.300 -0.468 0.000 0.982 188 D CA 1.020 54.924 54.000 -0.159 0.000 0.828 188 D CB -1.129 39.691 40.800 0.034 0.000 0.967 188 D HN 0.181 nan 8.370 nan 0.000 0.464 189 Y N 1.402 121.133 120.300 -0.947 0.000 2.181 189 Y HA -0.144 4.413 4.550 0.011 0.000 0.288 189 Y C 1.895 177.479 175.900 -0.525 0.000 1.146 189 Y CA 1.300 58.722 58.100 -1.130 0.000 1.164 189 Y CB -0.516 37.385 38.460 -0.932 0.000 0.982 189 Y HN -0.060 nan 8.280 nan 0.000 0.515 190 L N -0.099 120.763 121.223 -0.602 0.000 2.046 190 L HA -0.188 4.154 4.340 0.003 0.000 0.208 190 L C 2.843 179.502 176.870 -0.352 0.000 1.077 190 L CA 1.132 55.622 54.840 -0.583 0.000 0.747 190 L CB -1.085 40.748 42.059 -0.376 0.000 0.896 190 L HN 0.341 nan 8.230 nan 0.000 0.432 191 A N 0.223 122.951 122.820 -0.153 0.000 1.883 191 A HA -0.212 4.110 4.320 0.003 0.000 0.217 191 A C 2.531 180.147 177.584 0.053 0.000 1.186 191 A CA 1.921 53.993 52.037 0.060 0.000 0.624 191 A CB -0.754 18.276 19.000 0.051 0.000 0.822 191 A HN 0.406 nan 8.150 nan 0.000 0.444 192 A N -1.500 121.296 122.820 -0.040 0.000 1.930 192 A HA -0.037 4.286 4.320 0.003 0.000 0.217 192 A C 2.040 179.583 177.584 -0.067 0.000 1.175 192 A CA 1.387 53.455 52.037 0.051 0.000 0.627 192 A CB -0.738 18.391 19.000 0.216 0.000 0.815 192 A HN 0.686 nan 8.150 nan 0.000 0.443 193 F N -0.597 119.116 119.950 -0.394 0.000 2.154 193 F HA -0.271 4.248 4.527 -0.013 0.000 0.301 193 F C 1.906 177.470 175.800 -0.394 0.000 1.087 193 F CA 1.882 59.585 58.000 -0.496 0.000 1.274 193 F CB -0.285 38.222 39.000 -0.822 0.000 1.009 193 F HN 0.441 nan 8.300 nan 0.000 0.485 194 W N 0.670 121.856 121.300 -0.190 0.000 2.364 194 W HA -0.198 4.402 4.660 -0.100 0.000 0.281 194 W C 2.070 178.446 176.519 -0.239 0.000 1.219 194 W CA 0.656 57.885 57.345 -0.193 0.000 1.220 194 W CB -0.635 28.817 29.460 -0.014 0.000 1.127 194 W HN -0.034 nan 8.180 nan 0.000 0.556 195 N N 0.254 118.869 118.700 -0.141 0.000 2.453 195 N HA -0.101 4.641 4.740 0.003 0.000 0.183 195 N C 1.501 176.808 175.510 -0.339 0.000 1.041 195 N CA 1.750 54.617 53.050 -0.304 0.000 0.900 195 N CB -0.284 37.738 38.487 -0.774 0.000 0.961 195 N HN 0.261 nan 8.380 nan 0.000 0.443 196 V N -2.863 116.802 119.914 -0.415 0.000 3.427 196 V HA 0.285 4.407 4.120 0.003 0.000 0.305 196 V C 0.625 176.426 176.094 -0.489 0.000 1.412 196 V CA -0.333 61.739 62.300 -0.380 0.000 1.086 196 V CB -0.093 31.553 31.823 -0.295 0.000 0.964 196 V HN -0.256 nan 8.190 nan 0.000 0.439 197 V N 3.150 122.690 119.914 -0.624 0.000 2.585 197 V HA 0.183 4.305 4.120 0.003 0.000 0.296 197 V C 0.650 176.403 176.094 -0.568 0.000 1.035 197 V CA 0.310 62.152 62.300 -0.765 0.000 1.084 197 V CB 0.682 31.867 31.823 -1.063 0.000 0.953 197 V HN 0.620 nan 8.190 nan 0.000 0.483 198 N N 4.167 122.607 118.700 -0.434 0.000 2.555 198 N HA 0.121 4.863 4.740 0.003 0.000 0.244 198 N C 0.473 175.852 175.510 -0.218 0.000 1.114 198 N CA -0.207 52.705 53.050 -0.230 0.000 0.963 198 N CB 0.214 38.641 38.487 -0.099 0.000 1.276 198 N HN 0.687 nan 8.380 nan 0.000 0.510 199 W N 1.564 122.849 121.300 -0.024 0.000 2.465 199 W HA -0.049 4.604 4.660 -0.012 0.000 0.268 199 W C 1.490 177.999 176.519 -0.016 0.000 1.242 199 W CA -0.088 57.241 57.345 -0.027 0.000 1.248 199 W CB 0.342 29.755 29.460 -0.077 0.000 1.118 199 W HN 0.431 nan 8.180 nan 0.000 0.587 200 D N 0.236 120.738 120.400 0.169 0.000 2.097 200 D HA -0.213 4.429 4.640 0.003 0.000 0.195 200 D C 1.839 178.199 176.300 0.099 0.000 0.989 200 D CA 1.703 55.771 54.000 0.113 0.000 0.827 200 D CB -0.484 40.362 40.800 0.077 0.000 0.966 200 D HN 0.182 nan 8.370 nan 0.000 0.456 201 E N 0.710 120.954 120.200 0.072 0.000 2.077 201 E HA -0.113 4.239 4.350 0.003 0.000 0.193 201 E C 2.021 178.676 176.600 0.091 0.000 0.989 201 E CA 0.688 57.129 56.400 0.067 0.000 0.800 201 E CB -0.178 29.549 29.700 0.045 0.000 0.746 201 E HN 0.030 nan 8.360 nan 0.000 0.452 202 V N 0.276 120.247 119.914 0.095 0.000 2.427 202 V HA -0.220 3.902 4.120 0.003 0.000 0.248 202 V C 2.460 178.681 176.094 0.213 0.000 1.051 202 V CA 1.799 64.190 62.300 0.152 0.000 1.048 202 V CB -0.811 31.110 31.823 0.164 0.000 0.666 202 V HN 0.343 nan 8.190 nan 0.000 0.456 203 S N -0.519 115.306 115.700 0.208 0.000 2.368 203 S HA -0.259 4.213 4.470 0.003 0.000 0.225 203 S C 2.182 176.897 174.600 0.192 0.000 1.030 203 S CA 1.911 60.230 58.200 0.197 0.000 0.999 203 S CB -0.298 62.987 63.200 0.140 0.000 0.844 203 S HN 0.572 nan 8.310 nan 0.000 0.459 204 K N 0.533 121.016 120.400 0.138 0.000 2.057 204 K HA -0.103 4.219 4.320 0.003 0.000 0.207 204 K C 2.336 178.999 176.600 0.105 0.000 1.049 204 K CA 1.260 57.610 56.287 0.104 0.000 0.931 204 K CB -0.214 32.333 32.500 0.078 0.000 0.714 204 K HN 0.336 nan 8.250 nan 0.000 0.440 205 R N -0.773 119.803 120.500 0.127 0.000 2.092 205 R HA -0.166 4.176 4.340 0.003 0.000 0.231 205 R C 2.365 178.748 176.300 0.139 0.000 1.119 205 R CA 1.618 57.789 56.100 0.118 0.000 0.970 205 R CB -0.464 29.913 30.300 0.128 0.000 0.864 205 R HN 0.307 nan 8.270 nan 0.000 0.440 206 Y N 1.211 121.553 120.300 0.070 0.000 2.145 206 Y HA -0.198 4.355 4.550 0.006 0.000 0.286 206 Y C 2.244 178.169 175.900 0.041 0.000 1.145 206 Y CA 1.257 59.395 58.100 0.062 0.000 1.148 206 Y CB -0.501 38.001 38.460 0.069 0.000 0.981 206 Y HN 0.040 nan 8.280 nan 0.000 0.507 207 A N 0.502 123.316 122.820 -0.011 0.000 1.940 207 A HA -0.154 4.168 4.320 0.003 0.000 0.219 207 A C 2.322 179.831 177.584 -0.126 0.000 1.176 207 A CA 2.090 54.066 52.037 -0.101 0.000 0.631 207 A CB -1.442 17.571 19.000 0.022 0.000 0.814 207 A HN 0.633 nan 8.150 nan 0.000 0.446 208 A N -1.226 121.555 122.820 -0.065 0.000 2.169 208 A HA 0.494 4.816 4.320 0.003 0.000 0.212 208 A C 2.109 179.650 177.584 -0.071 0.000 1.153 208 A CA 1.232 53.239 52.037 -0.051 0.000 0.756 208 A CB -0.435 18.558 19.000 -0.012 0.000 0.813 208 A HN 0.922 nan 8.150 nan 0.000 0.471 209 A N 0.238 122.994 122.820 -0.107 0.000 2.147 209 A HA 0.217 4.539 4.320 0.003 0.000 0.211 209 A C 1.215 178.720 177.584 -0.132 0.000 1.160 209 A CA 0.770 52.752 52.037 -0.092 0.000 0.781 209 A CB -0.106 18.869 19.000 -0.041 0.000 0.842 209 A HN 0.628 nan 8.150 nan 0.000 0.475 210 K N 0.000 120.265 120.400 -0.225 0.000 2.780 210 K HA 0.000 4.322 4.320 0.003 0.000 0.191 210 K CA 0.000 56.168 56.287 -0.199 0.000 0.838 210 K CB 0.000 32.307 32.500 -0.321 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543