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 1ccb_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK NSGYEGPWGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TEYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLENG ITFPKDAPSP FIFKTLEEQG L 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.677 176.870 -0.321 0.000 1.165 4 L CA 0.000 54.719 54.840 -0.202 0.000 0.813 4 L CB 0.000 41.952 42.059 -0.178 0.000 0.961 5 V N 3.669 123.360 119.914 -0.372 0.000 2.495 5 V HA 0.273 nan 4.120 nan 0.000 0.298 5 V C -1.190 174.577 176.094 -0.544 0.000 1.031 5 V CA -1.178 60.897 62.300 -0.375 0.000 0.871 5 V CB 1.865 33.567 31.823 -0.201 0.000 0.988 5 V HN 0.043 8.052 8.190 -0.302 0.000 0.432 6 H N 5.735 124.595 119.070 -0.349 0.000 2.638 6 H HA 0.271 nan 4.556 nan 0.000 0.317 6 H C -1.335 173.630 175.328 -0.605 0.000 1.006 6 H CA -1.153 54.475 56.048 -0.701 0.000 1.222 6 H CB 1.009 29.953 29.762 -1.363 0.000 1.419 6 H HN 0.375 8.414 8.280 -0.403 0.000 0.489 7 V N 4.173 123.961 119.914 -0.210 0.000 2.394 7 V HA 0.286 nan 4.120 nan 0.000 0.282 7 V C -0.743 175.369 176.094 0.031 0.000 1.031 7 V CA -1.553 60.675 62.300 -0.121 0.000 0.881 7 V CB 0.508 32.302 31.823 -0.049 0.000 0.982 7 V HN 0.538 8.670 8.190 -0.096 0.000 0.451 8 A N 7.954 130.732 122.820 -0.071 0.000 2.537 8 A HA -0.103 nan 4.320 nan 0.000 0.260 8 A C -1.124 176.523 177.584 0.105 0.000 1.082 8 A CA 0.855 52.925 52.037 0.055 0.000 0.765 8 A CB 0.124 19.093 19.000 -0.052 0.000 1.019 8 A HN 0.604 8.582 8.150 -0.286 0.000 0.507 9 S N 4.651 120.427 115.700 0.127 0.000 2.474 9 S HA 0.055 nan 4.470 nan 0.000 0.320 9 S C -0.551 174.124 174.600 0.124 0.000 1.067 9 S CA -1.059 57.207 58.200 0.111 0.000 1.127 9 S CB 0.826 64.091 63.200 0.108 0.000 0.971 9 S HN -0.163 8.235 8.310 0.148 0.000 0.472 10 V N 7.145 127.140 119.914 0.135 0.000 2.584 10 V HA -0.185 nan 4.120 nan 0.000 0.303 10 V C 0.366 176.592 176.094 0.219 0.000 1.035 10 V CA 0.430 62.847 62.300 0.195 0.000 1.172 10 V CB -0.024 31.917 31.823 0.195 0.000 0.896 10 V HN 0.206 8.466 8.190 0.116 0.000 0.486 11 E N 6.227 126.616 120.200 0.315 0.000 2.652 11 E HA -0.267 nan 4.350 nan 0.000 0.255 11 E C -0.258 176.441 176.600 0.166 0.000 0.952 11 E CA 0.970 57.543 56.400 0.288 0.000 0.947 11 E CB 0.390 30.373 29.700 0.472 0.000 0.912 11 E HN 0.331 8.934 8.360 0.406 0.000 0.489 12 K N 6.559 127.026 120.400 0.113 0.000 2.402 12 K HA -0.332 nan 4.320 nan 0.000 0.279 12 K C 0.403 176.998 176.600 -0.009 0.000 1.082 12 K CA 1.688 58.009 56.287 0.056 0.000 1.080 12 K CB -0.245 32.286 32.500 0.051 0.000 0.899 12 K HN 0.584 8.912 8.250 0.130 0.000 0.469 13 G N 3.588 112.387 108.800 -0.003 0.000 2.176 13 G HA2 -0.312 nan 3.960 nan 0.000 0.253 13 G HA3 -0.312 nan 3.960 nan 0.000 0.253 13 G C -0.066 174.773 174.900 -0.102 0.000 0.979 13 G CA -0.069 45.004 45.100 -0.045 0.000 0.641 13 G HN 0.236 8.548 8.290 0.037 0.000 0.530 14 R N 0.423 120.859 120.500 -0.108 0.000 2.410 14 R HA 0.243 nan 4.340 nan 0.000 0.288 14 R C -0.801 175.537 176.300 0.063 0.000 1.051 14 R CA -1.421 54.546 56.100 -0.222 0.000 1.021 14 R CB 0.713 30.745 30.300 -0.445 0.000 1.032 14 R HN -0.250 7.946 8.270 -0.027 0.058 0.481 15 S N 3.264 118.986 115.700 0.037 0.000 2.851 15 S HA 0.409 nan 4.470 nan 0.000 0.317 15 S C 0.087 174.829 174.600 0.237 0.000 1.144 15 S CA -1.232 57.113 58.200 0.242 0.000 0.862 15 S CB 2.128 65.411 63.200 0.138 0.000 1.259 15 S HN 0.279 8.866 8.310 -0.148 -0.365 0.564 16 Y N 2.220 122.474 120.300 -0.077 0.000 2.029 16 Y HA -0.520 nan 4.550 nan 0.000 0.269 16 Y C 1.126 176.964 175.900 -0.104 0.000 1.201 16 Y CA 4.007 61.827 58.100 -0.467 0.000 1.115 16 Y CB 0.005 38.192 38.460 -0.454 0.000 0.945 16 Y HN 0.503 8.931 8.280 0.247 0.000 0.497 17 E N -3.214 116.875 120.200 -0.184 0.000 2.160 17 E HA -0.410 nan 4.350 nan 0.000 0.195 17 E C 2.523 179.014 176.600 -0.182 0.000 0.991 17 E CA 3.312 59.579 56.400 -0.223 0.000 0.810 17 E CB -0.877 28.786 29.700 -0.061 0.000 0.742 17 E HN 0.192 8.575 8.360 0.039 0.000 0.466 18 D N -0.137 120.158 120.400 -0.175 0.000 2.084 18 D HA -0.244 nan 4.640 nan 0.000 0.194 18 D C 2.407 178.620 176.300 -0.146 0.000 0.990 18 D CA 3.388 57.264 54.000 -0.206 0.000 0.826 18 D CB -0.206 40.251 40.800 -0.571 0.000 0.971 18 D HN -0.546 7.715 8.370 -0.159 0.013 0.453 19 F N -0.505 119.488 119.950 0.072 0.000 2.134 19 F HA -0.312 nan 4.527 nan 0.000 0.299 19 F C 2.050 177.661 175.800 -0.315 0.000 1.097 19 F CA 3.390 61.422 58.000 0.052 0.000 1.264 19 F CB -0.388 38.843 39.000 0.386 0.000 1.001 19 F HN -0.771 7.488 8.300 -0.068 0.000 0.479 20 Q N -0.939 118.773 119.800 -0.148 0.000 2.152 20 Q HA -0.414 nan 4.340 nan 0.000 0.206 20 Q C 2.054 177.918 176.000 -0.227 0.000 0.985 20 Q CA 3.156 58.772 55.803 -0.311 0.000 0.863 20 Q CB -0.644 27.819 28.738 -0.458 0.000 0.904 20 Q HN 0.325 8.515 8.270 -0.134 0.000 0.422 21 K N -0.985 119.305 120.400 -0.183 0.000 2.097 21 K HA -0.295 nan 4.320 nan 0.000 0.205 21 K C 2.207 178.558 176.600 -0.416 0.000 1.050 21 K CA 3.630 59.839 56.287 -0.130 0.000 0.938 21 K CB -0.384 32.172 32.500 0.092 0.000 0.718 21 K HN -0.392 7.674 8.250 -0.163 0.086 0.442 22 V N 0.371 119.847 119.914 -0.731 0.000 2.358 22 V HA -0.293 nan 4.120 nan 0.000 0.246 22 V C 1.896 177.667 176.094 -0.539 0.000 1.047 22 V CA 3.953 65.660 62.300 -0.987 0.000 1.035 22 V CB -1.055 30.253 31.823 -0.857 0.000 0.658 22 V HN -0.782 7.003 8.190 -0.536 0.083 0.452 23 Y N -0.063 119.880 120.300 -0.595 0.000 2.030 23 Y HA -0.645 nan 4.550 nan 0.000 0.274 23 Y C 1.447 177.161 175.900 -0.310 0.000 1.153 23 Y CA 3.735 61.519 58.100 -0.526 0.000 1.115 23 Y CB -0.265 37.741 38.460 -0.757 0.000 0.969 23 Y HN -0.047 7.962 8.280 -0.452 0.000 0.488 24 N N -1.109 117.642 118.700 0.085 0.000 2.060 24 N HA -0.605 nan 4.740 nan 0.000 0.195 24 N C 2.047 177.531 175.510 -0.044 0.000 1.028 24 N CA 3.198 56.285 53.050 0.061 0.000 0.861 24 N CB -0.179 38.339 38.487 0.052 0.000 1.029 24 N HN 0.079 8.517 8.380 0.096 0.000 0.428 25 A N 0.144 122.915 122.820 -0.081 0.000 1.883 25 A HA -0.285 nan 4.320 nan 0.000 0.217 25 A C 2.016 179.521 177.584 -0.132 0.000 1.186 25 A CA 3.110 55.114 52.037 -0.055 0.000 0.624 25 A CB -0.627 18.403 19.000 0.049 0.000 0.822 25 A HN -0.028 8.049 8.150 -0.121 0.000 0.444 26 I N -1.370 119.079 120.570 -0.203 0.000 2.179 26 I HA -0.597 nan 4.170 nan 0.000 0.242 26 I C 1.908 177.971 176.117 -0.090 0.000 1.088 26 I CA 4.016 65.225 61.300 -0.151 0.000 1.357 26 I CB -0.234 37.639 38.000 -0.212 0.000 1.051 26 I HN 0.016 8.068 8.210 -0.263 0.000 0.409 27 A N 0.139 122.837 122.820 -0.202 0.000 1.877 27 A HA -0.291 nan 4.320 nan 0.000 0.216 27 A C 2.071 179.643 177.584 -0.021 0.000 1.186 27 A CA 3.360 55.316 52.037 -0.135 0.000 0.620 27 A CB -0.669 18.219 19.000 -0.187 0.000 0.822 27 A HN 0.261 8.226 8.150 -0.308 0.000 0.443 28 L N -1.908 119.302 121.223 -0.022 0.000 2.046 28 L HA -0.340 nan 4.340 nan 0.000 0.208 28 L C 2.141 179.005 176.870 -0.009 0.000 1.077 28 L CA 2.422 57.260 54.840 -0.004 0.000 0.747 28 L CB -1.349 40.703 42.059 -0.012 0.000 0.896 28 L HN 0.335 8.540 8.230 -0.042 0.000 0.432 29 K N -0.479 119.886 120.400 -0.058 0.000 2.283 29 K HA -0.246 nan 4.320 nan 0.000 0.202 29 K C 2.610 179.290 176.600 0.134 0.000 1.048 29 K CA 3.132 59.356 56.287 -0.106 0.000 0.948 29 K CB -0.241 31.990 32.500 -0.449 0.000 0.742 29 K HN -0.421 7.775 8.250 -0.090 0.000 0.458 30 L N -1.507 119.869 121.223 0.255 0.000 2.056 30 L HA -0.368 nan 4.340 nan 0.000 0.207 30 L C 1.833 178.810 176.870 0.178 0.000 1.078 30 L CA 2.819 57.826 54.840 0.278 0.000 0.749 30 L CB -0.340 41.796 42.059 0.129 0.000 0.901 30 L HN -0.161 8.080 8.230 0.178 0.096 0.433 31 R N -2.212 118.358 120.500 0.116 0.000 2.094 31 R HA -0.366 nan 4.340 nan 0.000 0.239 31 R C 2.088 178.449 176.300 0.102 0.000 1.137 31 R CA 2.755 58.913 56.100 0.096 0.000 0.943 31 R CB -0.005 30.336 30.300 0.069 0.000 0.850 31 R HN -0.585 7.742 8.270 0.095 0.000 0.433 32 E N -1.665 118.586 120.200 0.085 0.000 2.031 32 E HA -0.239 nan 4.350 nan 0.000 0.193 32 E C 2.262 178.926 176.600 0.108 0.000 0.994 32 E CA 2.499 58.943 56.400 0.073 0.000 0.800 32 E CB 0.121 29.837 29.700 0.028 0.000 0.752 32 E HN -0.458 7.944 8.360 0.069 0.000 0.447 33 D N 0.074 120.570 120.400 0.160 0.000 3.008 33 D HA 0.097 nan 4.640 nan 0.000 0.242 33 D C -0.073 176.365 176.300 0.230 0.000 1.222 33 D CA -0.137 54.000 54.000 0.229 0.000 0.883 33 D CB -1.837 39.178 40.800 0.358 0.000 1.110 33 D HN -0.337 8.134 8.370 0.169 0.000 0.455 34 D N -1.644 118.842 120.400 0.144 0.000 2.378 34 D HA -0.292 nan 4.640 nan 0.000 0.222 34 D C 0.279 176.504 176.300 -0.124 0.000 0.980 34 D CA 2.041 56.100 54.000 0.099 0.000 0.907 34 D CB -0.576 40.320 40.800 0.160 0.000 0.899 34 D HN -0.325 8.039 8.370 0.138 0.088 0.527 35 E N -1.667 118.391 120.200 -0.237 0.000 2.208 35 E HA -0.325 nan 4.350 nan 0.000 0.193 35 E C 0.508 176.788 176.600 -0.534 0.000 0.988 35 E CA 0.493 56.452 56.400 -0.734 0.000 0.828 35 E CB -1.005 28.495 29.700 -0.333 0.000 0.763 35 E HN 0.031 8.291 8.360 -0.043 0.074 0.478 36 Y N 4.092 124.180 120.300 -0.352 0.000 2.904 36 Y HA -0.369 nan 4.550 nan 0.000 0.336 36 Y C -1.182 174.512 175.900 -0.342 0.000 1.263 36 Y CA 1.787 59.649 58.100 -0.397 0.000 1.547 36 Y CB 0.306 38.309 38.460 -0.762 0.000 1.272 36 Y HN -0.884 7.367 8.280 0.012 0.036 0.596 37 D N 6.569 126.374 120.400 -0.992 0.000 2.927 37 D HA -0.474 nan 4.640 nan 0.000 0.236 37 D C -0.862 175.239 176.300 -0.331 0.000 1.163 37 D CA 1.017 54.553 54.000 -0.772 0.000 0.801 37 D CB -0.818 39.384 40.800 -0.998 0.000 0.975 37 D HN 0.427 8.223 8.370 -0.958 0.000 0.413 38 N N -2.277 116.300 118.700 -0.205 0.000 2.716 38 N HA -0.426 nan 4.740 nan 0.000 0.250 38 N C -0.921 174.661 175.510 0.119 0.000 1.033 38 N CA 1.426 54.474 53.050 -0.002 0.000 0.727 38 N CB -0.965 37.533 38.487 0.018 0.000 0.950 38 N HN 0.479 8.724 8.380 -0.226 0.000 0.541 39 Y N -9.899 110.375 120.300 -0.043 0.000 4.490 39 Y HA -0.464 nan 4.550 nan 0.000 0.233 39 Y C 0.128 176.031 175.900 0.006 0.000 1.101 39 Y CA 1.404 59.504 58.100 0.000 0.000 2.010 39 Y CB -2.210 36.257 38.460 0.011 0.000 1.622 39 Y HN -0.262 7.740 8.280 -0.438 0.015 0.675 40 I N -2.311 118.266 120.570 0.012 0.000 2.584 40 I HA -0.221 nan 4.170 nan 0.000 0.255 40 I C 0.440 176.589 176.117 0.053 0.000 1.145 40 I CA 1.868 63.185 61.300 0.030 0.000 1.462 40 I CB 0.719 38.712 38.000 -0.012 0.000 1.102 40 I HN -0.605 7.501 8.210 -0.070 0.062 0.433 41 G N -2.365 106.459 108.800 0.041 0.000 2.781 41 G HA2 -0.273 nan 3.960 nan 0.000 0.683 41 G HA3 -0.273 nan 3.960 nan 0.000 0.683 41 G C -0.564 174.442 174.900 0.177 0.000 1.390 41 G CA -0.599 44.574 45.100 0.122 0.000 0.850 41 G HN -0.428 7.837 8.290 -0.043 0.000 0.557 42 Y N -0.327 119.973 120.300 -0.000 0.000 2.529 42 Y HA -0.114 nan 4.550 nan 0.000 0.290 42 Y C 1.361 177.096 175.900 -0.275 0.000 1.177 42 Y CA 1.496 59.434 58.100 -0.269 0.000 1.305 42 Y CB -0.410 37.523 38.460 -0.879 0.000 1.047 42 Y HN 0.497 8.953 8.280 0.294 0.000 0.522 43 G N 0.323 109.108 108.800 -0.025 0.000 2.476 43 G HA2 -0.313 nan 3.960 nan 0.000 0.218 43 G HA3 -0.313 nan 3.960 nan 0.000 0.218 43 G C -1.232 173.678 174.900 0.017 0.000 1.164 43 G CA 2.274 47.355 45.100 -0.033 0.000 0.768 43 G HN 0.610 8.859 8.290 0.027 0.057 0.560 44 P HA -0.181 nan 4.420 nan 0.000 0.216 44 P C 0.665 178.028 177.300 0.104 0.000 1.153 44 P CA 2.647 65.803 63.100 0.094 0.000 0.848 44 P CB -0.501 31.266 31.700 0.112 0.000 0.787 45 V N -3.814 116.161 119.914 0.103 0.000 2.970 45 V HA -0.212 nan 4.120 nan 0.000 0.260 45 V C 1.390 177.498 176.094 0.024 0.000 1.100 45 V CA 2.504 64.854 62.300 0.083 0.000 1.122 45 V CB -0.673 31.220 31.823 0.117 0.000 0.721 45 V HN -0.146 8.116 8.190 0.121 0.000 0.483 46 L N -1.108 120.111 121.223 -0.005 0.000 2.209 46 L HA -0.184 nan 4.340 nan 0.000 0.207 46 L C 1.697 178.616 176.870 0.082 0.000 1.094 46 L CA 2.993 57.822 54.840 -0.019 0.000 0.790 46 L CB -0.333 41.666 42.059 -0.101 0.000 0.932 46 L HN -0.536 7.556 8.230 -0.017 0.127 0.447 47 V N -0.794 119.197 119.914 0.128 0.000 2.591 47 V HA -0.352 nan 4.120 nan 0.000 0.249 47 V C 1.192 177.486 176.094 0.333 0.000 1.053 47 V CA 3.668 66.122 62.300 0.256 0.000 1.068 47 V CB -0.763 31.167 31.823 0.179 0.000 0.689 47 V HN -0.177 8.066 8.190 0.088 0.000 0.462 48 R N 0.479 121.134 120.500 0.260 0.000 2.105 48 R HA -0.337 nan 4.340 nan 0.000 0.239 48 R C 1.916 178.310 176.300 0.155 0.000 1.135 48 R CA 3.440 59.736 56.100 0.326 0.000 0.967 48 R CB -0.133 30.268 30.300 0.168 0.000 0.861 48 R HN -0.318 8.065 8.270 0.189 0.000 0.442 49 L N -1.048 120.181 121.223 0.010 0.000 2.056 49 L HA -0.234 nan 4.340 nan 0.000 0.207 49 L C 1.005 177.837 176.870 -0.063 0.000 1.078 49 L CA 3.125 57.865 54.840 -0.166 0.000 0.749 49 L CB -0.323 41.602 42.059 -0.224 0.000 0.901 49 L HN -0.270 7.901 8.230 0.027 0.074 0.433 50 A N -1.083 121.805 122.820 0.114 0.000 1.969 50 A HA -0.247 nan 4.320 nan 0.000 0.218 50 A C 1.886 179.596 177.584 0.211 0.000 1.169 50 A CA 2.813 54.945 52.037 0.158 0.000 0.635 50 A CB -0.776 18.362 19.000 0.231 0.000 0.810 50 A HN -0.007 8.239 8.150 0.160 0.000 0.445 51 W N -1.139 120.311 121.300 0.250 0.000 2.409 51 W HA -0.370 nan 4.660 nan 0.000 0.299 51 W C 1.150 177.812 176.519 0.239 0.000 1.203 51 W CA 3.088 60.602 57.345 0.283 0.000 1.298 51 W CB 0.075 29.763 29.460 0.379 0.000 1.127 51 W HN -0.094 8.415 8.180 0.548 0.000 0.528 52 H N -0.399 118.296 119.070 -0.625 0.000 2.423 52 H HA -0.324 nan 4.556 nan 0.000 0.297 52 H C 2.534 177.626 175.328 -0.393 0.000 1.075 52 H CA 3.660 59.298 56.048 -0.683 0.000 1.342 52 H CB 0.956 30.448 29.762 -0.449 0.000 1.395 52 H HN -0.220 8.054 8.280 -0.010 0.000 0.530 53 I N -4.529 115.943 120.570 -0.164 0.000 2.617 53 I HA -0.208 nan 4.170 nan 0.000 0.256 53 I C 1.230 177.333 176.117 -0.024 0.000 1.167 53 I CA 2.492 63.750 61.300 -0.071 0.000 1.469 53 I CB -0.510 37.476 38.000 -0.024 0.000 1.098 53 I HN -0.328 7.788 8.210 -0.157 0.000 0.436 54 S N 1.608 117.281 115.700 -0.045 0.000 2.425 54 S HA -0.125 nan 4.470 nan 0.000 0.225 54 S C 2.447 177.044 174.600 -0.006 0.000 1.024 54 S CA 3.282 61.475 58.200 -0.010 0.000 0.951 54 S CB -0.099 63.117 63.200 0.027 0.000 0.796 54 S HN -0.430 7.853 8.310 -0.044 0.000 0.498 55 G N 0.515 109.210 108.800 -0.174 0.000 2.598 55 G HA2 -0.131 nan 3.960 nan 0.000 0.215 55 G HA3 -0.131 nan 3.960 nan 0.000 0.215 55 G C -0.254 174.586 174.900 -0.100 0.000 1.131 55 G CA 1.925 46.881 45.100 -0.239 0.000 0.785 55 G HN 0.299 8.398 8.290 -0.318 0.000 0.539 56 T N -2.141 112.377 114.554 -0.061 0.000 3.113 56 T HA -0.142 nan 4.350 nan 0.000 0.263 56 T C 0.246 175.014 174.700 0.113 0.000 1.143 56 T CA -0.295 61.817 62.100 0.020 0.000 1.090 56 T CB -0.835 68.056 68.868 0.039 0.000 0.922 56 T HN -0.542 7.597 8.240 -0.089 0.048 0.521 57 W N 2.519 123.783 121.300 -0.061 0.000 2.223 57 W HA -0.242 nan 4.660 nan 0.000 0.334 57 W C -1.732 174.736 176.519 -0.086 0.000 1.334 57 W CA 0.697 58.011 57.345 -0.052 0.000 1.246 57 W CB 0.384 29.819 29.460 -0.042 0.000 1.184 57 W HN -0.724 7.544 8.180 0.250 0.062 0.563 58 D N 8.092 128.192 120.400 -0.500 0.000 2.440 58 D HA 0.298 nan 4.640 nan 0.000 0.239 58 D C 0.737 176.268 176.300 -1.281 0.000 1.084 58 D CA -1.774 51.803 54.000 -0.706 0.000 0.843 58 D CB 1.891 42.500 40.800 -0.319 0.000 1.097 58 D HN 0.378 8.559 8.370 -0.316 0.000 0.531 59 K N 6.537 125.989 120.400 -1.580 0.000 2.360 59 K HA -0.285 nan 4.320 nan 0.000 0.201 59 K C 0.984 177.170 176.600 -0.690 0.000 1.046 59 K CA 2.067 57.484 56.287 -1.450 0.000 0.945 59 K CB -0.262 31.636 32.500 -1.002 0.000 0.750 59 K HN 0.296 7.720 8.250 -1.375 0.000 0.464 60 H N -0.572 118.244 119.070 -0.423 0.000 2.428 60 H HA -0.124 nan 4.556 nan 0.000 0.296 60 H C 0.883 176.102 175.328 -0.181 0.000 1.062 60 H CA 1.631 57.535 56.048 -0.239 0.000 1.350 60 H CB 0.548 30.195 29.762 -0.193 0.000 1.403 60 H HN -0.304 7.725 8.280 -0.741 -0.193 0.533 61 D N -5.183 115.165 120.400 -0.086 0.000 2.556 61 D HA -0.066 nan 4.640 nan 0.000 0.237 61 D C 0.373 176.642 176.300 -0.052 0.000 1.296 61 D CA -0.714 53.253 54.000 -0.055 0.000 0.807 61 D CB 0.085 40.866 40.800 -0.032 0.000 1.084 61 D HN -0.602 7.655 8.370 -0.190 0.000 0.510 62 N N -1.764 116.878 118.700 -0.097 0.000 2.681 62 N HA -0.423 nan 4.740 nan 0.000 0.250 62 N C -0.672 174.988 175.510 0.250 0.000 1.133 62 N CA 1.093 54.205 53.050 0.104 0.000 0.732 62 N CB -0.684 37.880 38.487 0.130 0.000 1.107 62 N HN 0.022 8.270 8.380 -0.220 0.000 0.559 63 T N -5.979 108.639 114.554 0.106 0.000 2.849 63 T HA 0.354 nan 4.350 nan 0.000 0.284 63 T C -0.158 174.684 174.700 0.236 0.000 1.004 63 T CA -1.028 61.182 62.100 0.183 0.000 1.021 63 T CB 2.031 70.951 68.868 0.087 0.000 1.013 63 T HN -0.826 7.575 8.240 -0.032 -0.180 0.527 64 G N 2.912 111.844 108.800 0.220 0.000 2.645 64 G HA2 -0.493 nan 3.960 nan 0.000 0.246 64 G HA3 -0.493 nan 3.960 nan 0.000 0.246 64 G C -0.818 174.247 174.900 0.275 0.000 1.322 64 G CA -0.294 44.936 45.100 0.216 0.000 0.898 64 G HN 0.352 8.758 8.290 0.193 0.000 0.573 65 G N -1.358 107.570 108.800 0.215 0.000 2.707 65 G HA2 -0.299 nan 3.960 nan 0.000 0.686 65 G HA3 -0.299 nan 3.960 nan 0.000 0.686 65 G C 0.622 175.546 174.900 0.040 0.000 1.315 65 G CA -0.512 44.636 45.100 0.080 0.000 0.832 65 G HN -0.127 8.232 8.290 0.181 0.040 0.573 66 S N 0.514 116.213 115.700 -0.002 0.000 2.469 66 S HA -0.311 nan 4.470 nan 0.000 0.238 66 S C 1.496 176.137 174.600 0.068 0.000 0.998 66 S CA 2.707 60.938 58.200 0.052 0.000 0.957 66 S CB 0.024 63.248 63.200 0.038 0.000 0.764 66 S HN 0.518 8.789 8.310 -0.064 0.000 0.514 67 Y N 3.657 123.885 120.300 -0.120 0.000 2.114 67 Y HA -0.417 nan 4.550 nan 0.000 0.282 67 Y C 0.951 176.805 175.900 -0.076 0.000 1.165 67 Y CA 3.015 61.022 58.100 -0.155 0.000 1.148 67 Y CB -0.091 38.157 38.460 -0.353 0.000 0.972 67 Y HN -0.040 8.213 8.280 0.052 0.058 0.504 68 G N -6.283 102.547 108.800 0.050 0.000 2.623 68 G HA2 -0.186 nan 3.960 nan 0.000 0.214 68 G HA3 -0.186 nan 3.960 nan 0.000 0.214 68 G C -0.025 174.914 174.900 0.065 0.000 1.138 68 G CA -0.150 44.986 45.100 0.060 0.000 0.794 68 G HN -0.055 8.300 8.290 0.108 0.000 0.535 69 G N -0.351 108.509 108.800 0.100 0.000 2.225 69 G HA2 -0.447 nan 3.960 nan 0.000 0.267 69 G HA3 -0.447 nan 3.960 nan 0.000 0.267 69 G C 0.568 175.602 174.900 0.223 0.000 1.024 69 G CA 0.941 46.140 45.100 0.165 0.000 0.784 69 G HN -0.517 7.784 8.290 0.097 0.048 0.507 70 T N -3.484 111.234 114.554 0.272 0.000 3.113 70 T HA -0.269 nan 4.350 nan 0.000 0.263 70 T C 1.152 176.037 174.700 0.307 0.000 1.143 70 T CA 1.507 63.821 62.100 0.356 0.000 1.090 70 T CB -0.896 68.227 68.868 0.424 0.000 0.922 70 T HN 0.201 8.566 8.240 0.258 0.030 0.521 71 Y N 4.452 124.851 120.300 0.165 0.000 2.315 71 Y HA -0.375 nan 4.550 nan 0.000 0.288 71 Y C 0.115 176.028 175.900 0.021 0.000 1.154 71 Y CA 1.497 59.643 58.100 0.078 0.000 1.229 71 Y CB -0.615 37.800 38.460 -0.074 0.000 0.980 71 Y HN -0.567 7.935 8.280 0.437 0.040 0.540 72 R N -2.339 118.119 120.500 -0.070 0.000 2.200 72 R HA -0.326 nan 4.340 nan 0.000 0.234 72 R C 0.419 176.400 176.300 -0.531 0.000 1.127 72 R CA 1.981 57.870 56.100 -0.351 0.000 0.989 72 R CB -0.155 29.975 30.300 -0.284 0.000 0.869 72 R HN -0.757 7.607 8.270 0.195 0.023 0.459 73 F N -1.810 118.087 119.950 -0.088 0.000 2.385 73 F HA 0.143 nan 4.527 nan 0.000 0.336 73 F C 0.936 176.676 175.800 -0.101 0.000 1.100 73 F CA -1.592 56.355 58.000 -0.089 0.000 1.116 73 F CB 0.734 39.729 39.000 -0.009 0.000 1.166 73 F HN -0.461 7.551 8.300 -0.199 0.168 0.511 74 K N 4.422 124.881 120.400 0.098 0.000 2.089 74 K HA -0.487 nan 4.320 nan 0.000 0.210 74 K C 1.721 178.386 176.600 0.109 0.000 1.048 74 K CA 4.431 60.758 56.287 0.066 0.000 0.926 74 K CB -0.428 32.098 32.500 0.044 0.000 0.714 74 K HN 0.721 9.043 8.250 0.120 0.000 0.448 75 K N -1.107 119.359 120.400 0.109 0.000 2.044 75 K HA -0.299 nan 4.320 nan 0.000 0.210 75 K C 1.506 178.169 176.600 0.105 0.000 1.049 75 K CA 3.177 59.520 56.287 0.092 0.000 0.927 75 K CB -0.164 32.382 32.500 0.076 0.000 0.713 75 K HN -0.142 8.180 8.250 0.120 0.000 0.443 76 E N -1.909 118.373 120.200 0.137 0.000 2.170 76 E HA -0.181 nan 4.350 nan 0.000 0.191 76 E C 2.479 179.158 176.600 0.131 0.000 0.981 76 E CA 1.539 58.032 56.400 0.155 0.000 0.830 76 E CB 0.284 30.111 29.700 0.212 0.000 0.775 76 E HN -0.484 7.975 8.360 0.165 0.000 0.470 77 F N 1.788 121.616 119.950 -0.205 0.000 2.126 77 F HA -0.325 nan 4.527 nan 0.000 0.299 77 F C 0.867 176.580 175.800 -0.144 0.000 1.096 77 F CA 3.472 61.197 58.000 -0.459 0.000 1.255 77 F CB 0.416 39.036 39.000 -0.633 0.000 0.997 77 F HN 0.063 8.417 8.300 0.089 0.000 0.479 78 N N -2.934 115.799 118.700 0.055 0.000 2.314 78 N HA -0.062 nan 4.740 nan 0.000 0.200 78 N C -1.038 174.489 175.510 0.029 0.000 1.135 78 N CA 0.297 53.366 53.050 0.031 0.000 0.835 78 N CB 0.416 38.952 38.487 0.082 0.000 0.989 78 N HN -0.300 8.159 8.380 0.130 0.000 0.478 79 D N 2.623 123.049 120.400 0.043 0.000 2.472 79 D HA 0.082 nan 4.640 nan 0.000 0.248 79 D C -0.214 176.115 176.300 0.049 0.000 1.174 79 D CA -1.615 52.419 54.000 0.057 0.000 0.883 79 D CB 0.592 41.440 40.800 0.080 0.000 1.149 79 D HN -0.675 7.545 8.370 0.051 0.181 0.488 80 P HA -0.247 nan 4.420 nan 0.000 0.217 80 P C 1.297 178.642 177.300 0.075 0.000 1.151 80 P CA 2.424 65.555 63.100 0.051 0.000 0.849 80 P CB 0.188 31.917 31.700 0.049 0.000 0.787 81 S N -2.985 112.773 115.700 0.097 0.000 2.469 81 S HA -0.270 nan 4.470 nan 0.000 0.238 81 S C 0.714 175.455 174.600 0.234 0.000 0.998 81 S CA 3.169 61.461 58.200 0.154 0.000 0.957 81 S CB -0.576 62.693 63.200 0.115 0.000 0.764 81 S HN -0.395 8.126 8.310 0.082 -0.162 0.514 82 N N -0.222 118.566 118.700 0.147 0.000 2.235 82 N HA 0.079 nan 4.740 nan 0.000 0.209 82 N C -1.351 174.142 175.510 -0.028 0.000 1.122 82 N CA -1.203 51.897 53.050 0.083 0.000 0.845 82 N CB 0.265 38.818 38.487 0.109 0.000 1.004 82 N HN -0.026 8.218 8.380 0.101 0.197 0.499 83 A N -0.676 122.144 122.820 -0.000 0.000 2.546 83 A HA -0.099 nan 4.320 nan 0.000 0.243 83 A C 0.376 177.937 177.584 -0.040 0.000 1.063 83 A CA 1.769 53.791 52.037 -0.024 0.000 0.757 83 A CB -0.305 18.703 19.000 0.013 0.000 0.991 83 A HN -0.420 7.694 8.150 0.045 0.063 0.503 84 G N 2.930 111.695 108.800 -0.059 0.000 2.268 84 G HA2 -0.435 nan 3.960 nan 0.000 0.240 84 G HA3 -0.435 nan 3.960 nan 0.000 0.240 84 G C 1.160 176.028 174.900 -0.053 0.000 1.010 84 G CA 1.040 46.103 45.100 -0.061 0.000 0.618 84 G HN 0.287 8.695 8.290 -0.064 -0.156 0.516 85 L N 1.312 122.478 121.223 -0.096 0.000 2.478 85 L HA -0.294 nan 4.340 nan 0.000 0.223 85 L C 0.863 177.742 176.870 0.015 0.000 1.140 85 L CA 1.644 56.426 54.840 -0.097 0.000 0.842 85 L CB -0.580 41.346 42.059 -0.222 0.000 0.953 85 L HN -0.331 7.751 8.230 -0.117 0.078 0.452 86 Q N -0.639 119.145 119.800 -0.028 0.000 2.234 86 Q HA -0.413 nan 4.340 nan 0.000 0.206 86 Q C 2.272 178.425 176.000 0.255 0.000 0.980 86 Q CA 3.617 59.481 55.803 0.102 0.000 0.869 86 Q CB -0.936 27.830 28.738 0.047 0.000 0.912 86 Q HN 0.475 8.623 8.270 -0.106 0.059 0.436 87 N N -0.133 118.669 118.700 0.169 0.000 2.188 87 N HA -0.214 nan 4.740 nan 0.000 0.184 87 N C 2.283 177.906 175.510 0.189 0.000 1.018 87 N CA 2.670 55.834 53.050 0.191 0.000 0.858 87 N CB -0.599 37.985 38.487 0.162 0.000 0.989 87 N HN -0.505 7.918 8.380 0.107 0.021 0.426 88 G N -0.428 108.457 108.800 0.140 0.000 2.421 88 G HA2 -0.189 nan 3.960 nan 0.000 0.217 88 G HA3 -0.189 nan 3.960 nan 0.000 0.217 88 G C 0.889 175.900 174.900 0.186 0.000 1.143 88 G CA 1.481 46.631 45.100 0.082 0.000 0.784 88 G HN -0.224 8.030 8.290 0.114 0.105 0.541 89 F N 3.022 123.052 119.950 0.133 0.000 2.113 89 F HA -0.271 nan 4.527 nan 0.000 0.297 89 F C 1.139 177.062 175.800 0.206 0.000 1.103 89 F CA 2.597 60.744 58.000 0.245 0.000 1.248 89 F CB 0.373 39.649 39.000 0.460 0.000 0.999 89 F HN -0.224 8.306 8.300 0.384 0.000 0.475 90 K N -2.618 117.900 120.400 0.197 0.000 2.209 90 K HA -0.393 nan 4.320 nan 0.000 0.204 90 K C 1.794 178.350 176.600 -0.074 0.000 1.048 90 K CA 2.770 59.068 56.287 0.018 0.000 0.940 90 K CB -0.273 32.302 32.500 0.125 0.000 0.729 90 K HN -0.131 8.350 8.250 0.384 0.000 0.451 91 F N -1.311 118.480 119.950 -0.265 0.000 2.102 91 F HA -0.295 nan 4.527 nan 0.000 0.298 91 F C 0.964 176.583 175.800 -0.302 0.000 1.105 91 F CA 2.914 60.653 58.000 -0.434 0.000 1.239 91 F CB 0.717 39.319 39.000 -0.663 0.000 0.991 91 F HN -0.759 7.516 8.300 0.082 0.074 0.474 92 L N -3.286 117.940 121.223 0.006 0.000 2.313 92 L HA -0.377 nan 4.340 nan 0.000 0.214 92 L C 1.601 178.362 176.870 -0.182 0.000 1.119 92 L CA 2.062 56.863 54.840 -0.066 0.000 0.809 92 L CB -0.395 41.713 42.059 0.082 0.000 0.933 92 L HN -0.457 7.836 8.230 0.105 0.000 0.449 93 E N 0.667 120.702 120.200 -0.275 0.000 2.049 93 E HA -0.276 nan 4.350 nan 0.000 0.198 93 E C -1.091 175.407 176.600 -0.169 0.000 1.007 93 E CA 5.537 61.777 56.400 -0.267 0.000 0.809 93 E CB -1.653 27.826 29.700 -0.368 0.000 0.749 93 E HN -0.346 7.797 8.360 -0.314 0.029 0.450 94 P HA -0.177 nan 4.420 nan 0.000 0.217 94 P C 1.846 179.067 177.300 -0.132 0.000 1.148 94 P CA 2.704 65.704 63.100 -0.168 0.000 0.828 94 P CB -0.544 31.032 31.700 -0.207 0.000 0.783 95 I N -1.570 118.918 120.570 -0.137 0.000 2.353 95 I HA -0.406 nan 4.170 nan 0.000 0.248 95 I C 1.642 177.802 176.117 0.072 0.000 1.119 95 I CA 3.776 65.058 61.300 -0.030 0.000 1.417 95 I CB -0.075 37.855 38.000 -0.116 0.000 1.078 95 I HN -0.893 7.096 8.210 -0.205 0.098 0.421 96 H N 0.601 119.595 119.070 -0.127 0.000 2.389 96 H HA -0.377 nan 4.556 nan 0.000 0.299 96 H C 1.610 176.853 175.328 -0.140 0.000 1.081 96 H CA 2.699 58.657 56.048 -0.150 0.000 1.345 96 H CB 0.365 30.021 29.762 -0.175 0.000 1.393 96 H HN -0.094 8.101 8.280 -0.008 0.080 0.520 97 K N -2.503 117.859 120.400 -0.063 0.000 2.063 97 K HA -0.181 nan 4.320 nan 0.000 0.208 97 K C 1.144 177.652 176.600 -0.155 0.000 1.048 97 K CA 1.606 57.814 56.287 -0.130 0.000 0.928 97 K CB -0.117 32.311 32.500 -0.120 0.000 0.713 97 K HN -0.165 8.058 8.250 -0.044 0.000 0.442 98 E N -1.995 118.108 120.200 -0.161 0.000 2.106 98 E HA -0.215 nan 4.350 nan 0.000 0.192 98 E C 0.425 176.671 176.600 -0.590 0.000 0.984 98 E CA 2.361 58.551 56.400 -0.349 0.000 0.806 98 E CB 0.815 30.312 29.700 -0.337 0.000 0.750 98 E HN -0.670 7.628 8.360 -0.103 0.000 0.458 99 F N -3.069 116.765 119.950 -0.194 0.000 2.449 99 F HA 0.479 nan 4.527 nan 0.000 0.329 99 F C -2.331 173.154 175.800 -0.526 0.000 1.245 99 F CA -2.903 54.872 58.000 -0.375 0.000 1.193 99 F CB -0.391 38.263 39.000 -0.577 0.000 1.425 99 F HN -0.462 7.782 8.300 0.043 0.082 0.544 100 P HA -0.155 nan 4.420 nan 0.000 0.220 100 P C 0.538 177.759 177.300 -0.132 0.000 1.148 100 P CA 1.667 64.639 63.100 -0.213 0.000 0.803 100 P CB -0.165 31.464 31.700 -0.119 0.000 0.782 101 W N -5.801 115.519 121.300 0.033 0.000 2.421 101 W HA -0.178 nan 4.660 nan 0.000 0.270 101 W C -0.438 176.145 176.519 0.106 0.000 1.233 101 W CA -1.644 55.731 57.345 0.050 0.000 1.226 101 W CB -0.661 28.818 29.460 0.031 0.000 1.121 101 W HN -0.555 7.646 8.180 0.084 0.029 0.579 102 I N 1.979 122.302 120.570 -0.413 0.000 2.588 102 I HA -0.053 nan 4.170 nan 0.000 0.283 102 I C -0.770 175.400 176.117 0.088 0.000 1.119 102 I CA -0.187 60.992 61.300 -0.202 0.000 1.419 102 I CB 1.382 39.010 38.000 -0.619 0.000 1.394 102 I HN -0.767 6.869 8.210 -0.893 0.038 0.562 103 S N 7.830 123.604 115.700 0.123 0.000 2.585 103 S HA 0.110 nan 4.470 nan 0.000 0.273 103 S C 1.374 175.888 174.600 -0.143 0.000 1.339 103 S CA -0.127 58.094 58.200 0.036 0.000 1.028 103 S CB 0.673 63.877 63.200 0.006 0.000 0.906 103 S HN 0.380 9.192 8.310 0.223 -0.369 0.528 104 S N 5.287 120.858 115.700 -0.215 0.000 2.369 104 S HA -0.448 nan 4.470 nan 0.000 0.225 104 S C 2.090 176.240 174.600 -0.750 0.000 1.043 104 S CA 4.358 62.191 58.200 -0.611 0.000 1.074 104 S CB -0.392 62.561 63.200 -0.411 0.000 0.962 104 S HN 0.133 8.690 8.310 -0.074 -0.292 0.433 105 G N -0.721 107.905 108.800 -0.290 0.000 2.432 105 G HA2 -0.283 nan 3.960 nan 0.000 0.219 105 G HA3 -0.283 nan 3.960 nan 0.000 0.219 105 G C 0.782 175.694 174.900 0.020 0.000 1.135 105 G CA 1.833 46.899 45.100 -0.056 0.000 0.767 105 G HN 0.163 8.330 8.290 -0.205 0.000 0.550 106 D N 2.470 122.882 120.400 0.021 0.000 2.144 106 D HA -0.180 nan 4.640 nan 0.000 0.199 106 D C 2.083 178.502 176.300 0.198 0.000 0.984 106 D CA 3.028 57.197 54.000 0.282 0.000 0.834 106 D CB -0.206 40.821 40.800 0.379 0.000 0.955 106 D HN -0.730 7.611 8.370 -0.049 0.000 0.465 107 L N 0.037 121.172 121.223 -0.147 0.000 2.109 107 L HA -0.216 nan 4.340 nan 0.000 0.207 107 L C 1.590 178.434 176.870 -0.044 0.000 1.086 107 L CA 3.215 57.903 54.840 -0.254 0.000 0.760 107 L CB -0.117 41.592 42.059 -0.584 0.000 0.910 107 L HN -0.379 7.590 8.230 -0.286 0.090 0.437 108 F N -1.924 118.019 119.950 -0.012 0.000 2.102 108 F HA -0.335 nan 4.527 nan 0.000 0.298 108 F C 2.241 178.056 175.800 0.025 0.000 1.105 108 F CA 1.679 59.689 58.000 0.017 0.000 1.239 108 F CB -1.191 37.837 39.000 0.046 0.000 0.991 108 F HN 0.318 8.416 8.300 -0.337 0.000 0.474 109 S N -0.262 115.601 115.700 0.272 0.000 2.368 109 S HA -0.334 nan 4.470 nan 0.000 0.224 109 S C 2.193 176.861 174.600 0.112 0.000 1.029 109 S CA 3.118 61.454 58.200 0.226 0.000 0.988 109 S CB 0.292 63.699 63.200 0.346 0.000 0.838 109 S HN -0.317 8.164 8.310 0.284 0.000 0.462 110 L N 2.520 123.706 121.223 -0.062 0.000 2.093 110 L HA -0.168 nan 4.340 nan 0.000 0.208 110 L C 1.600 178.299 176.870 -0.284 0.000 1.085 110 L CA 2.195 56.717 54.840 -0.529 0.000 0.755 110 L CB -0.533 40.998 42.059 -0.881 0.000 0.904 110 L HN -0.117 8.167 8.230 0.090 0.000 0.435 111 G N -1.949 106.766 108.800 -0.142 0.000 2.469 111 G HA2 -0.469 nan 3.960 nan 0.000 0.219 111 G HA3 -0.469 nan 3.960 nan 0.000 0.219 111 G C 0.924 175.806 174.900 -0.030 0.000 1.150 111 G CA 2.642 47.690 45.100 -0.087 0.000 0.763 111 G HN 0.227 8.462 8.290 -0.092 0.000 0.561 112 G N 1.055 109.902 108.800 0.078 0.000 2.433 112 G HA2 -0.318 nan 3.960 nan 0.000 0.216 112 G HA3 -0.318 nan 3.960 nan 0.000 0.216 112 G C 0.995 176.062 174.900 0.277 0.000 1.186 112 G CA 1.820 47.066 45.100 0.244 0.000 0.779 112 G HN -0.636 7.616 8.290 0.080 0.085 0.543 113 V N 2.801 122.839 119.914 0.207 0.000 2.324 113 V HA -0.514 nan 4.120 nan 0.000 0.250 113 V C 2.337 178.482 176.094 0.085 0.000 1.060 113 V CA 4.298 66.722 62.300 0.206 0.000 1.042 113 V CB -0.839 31.070 31.823 0.143 0.000 0.650 113 V HN -0.228 8.028 8.190 0.111 0.000 0.450 114 T N 0.757 115.245 114.554 -0.109 0.000 2.708 114 T HA -0.332 nan 4.350 nan 0.000 0.266 114 T C 1.404 175.985 174.700 -0.198 0.000 1.037 114 T CA 4.941 66.820 62.100 -0.368 0.000 1.146 114 T CB -0.675 67.797 68.868 -0.660 0.000 0.865 114 T HN 0.294 8.440 8.240 -0.156 0.000 0.435 115 A N 0.980 123.729 122.820 -0.118 0.000 1.892 115 A HA -0.286 nan 4.320 nan 0.000 0.218 115 A C 1.794 179.340 177.584 -0.064 0.000 1.188 115 A CA 3.308 55.301 52.037 -0.073 0.000 0.631 115 A CB -0.839 18.138 19.000 -0.038 0.000 0.822 115 A HN 0.074 8.163 8.150 -0.102 0.000 0.447 116 V N -1.291 118.571 119.914 -0.087 0.000 2.358 116 V HA -0.514 nan 4.120 nan 0.000 0.246 116 V C 2.337 178.292 176.094 -0.231 0.000 1.047 116 V CA 4.556 66.702 62.300 -0.257 0.000 1.035 116 V CB -1.013 30.577 31.823 -0.388 0.000 0.658 116 V HN -0.159 8.015 8.190 -0.027 0.000 0.452 117 Q N -1.917 117.831 119.800 -0.086 0.000 2.172 117 Q HA -0.269 nan 4.340 nan 0.000 0.200 117 Q C 3.301 179.318 176.000 0.028 0.000 0.964 117 Q CA 3.130 58.924 55.803 -0.015 0.000 0.855 117 Q CB -0.145 28.684 28.738 0.151 0.000 0.918 117 Q HN 0.065 8.320 8.270 -0.025 0.000 0.444 118 E N -0.066 120.149 120.200 0.025 0.000 2.285 118 E HA -0.164 nan 4.350 nan 0.000 0.194 118 E C 1.129 177.749 176.600 0.033 0.000 0.997 118 E CA 1.716 58.136 56.400 0.035 0.000 0.845 118 E CB -0.121 29.574 29.700 -0.008 0.000 0.782 118 E HN -0.120 8.236 8.360 -0.007 0.000 0.491 119 M N -1.357 118.252 119.600 0.015 0.000 2.652 119 M HA 0.085 nan 4.480 nan 0.000 0.226 119 M C -1.371 174.977 176.300 0.081 0.000 1.244 119 M CA 0.253 55.585 55.300 0.054 0.000 0.986 119 M CB -0.426 32.217 32.600 0.072 0.000 1.666 119 M HN -0.309 7.970 8.290 -0.018 0.000 0.460 120 Q N -5.078 114.755 119.800 0.056 0.000 2.460 120 Q HA -0.404 nan 4.340 nan 0.000 0.248 120 Q C -0.098 175.938 176.000 0.060 0.000 0.847 120 Q CA 0.959 56.813 55.803 0.086 0.000 1.214 120 Q CB -3.049 25.771 28.738 0.138 0.000 1.523 120 Q HN -0.177 7.996 8.270 0.037 0.119 0.602 121 G N 0.957 109.659 108.800 -0.164 0.000 2.508 121 G HA2 0.207 nan 3.960 nan 0.000 0.278 121 G HA3 0.207 nan 3.960 nan 0.000 0.278 121 G C -2.224 172.272 174.900 -0.672 0.000 1.389 121 G CA -1.165 43.529 45.100 -0.677 0.000 1.050 121 G HN -0.224 7.921 8.290 -0.158 0.050 0.522 122 P HA 0.012 nan 4.420 nan 0.000 0.274 122 P C -1.167 176.001 177.300 -0.220 0.000 1.237 122 P CA -0.653 62.172 63.100 -0.457 0.000 0.793 122 P CB 0.909 32.337 31.700 -0.453 0.000 0.977 123 K N -0.450 119.906 120.400 -0.073 0.000 2.447 123 K HA -0.050 nan 4.320 nan 0.000 0.281 123 K C -0.229 176.384 176.600 0.022 0.000 1.031 123 K CA -0.416 55.871 56.287 0.000 0.000 1.019 123 K CB -0.345 32.169 32.500 0.024 0.000 0.918 123 K HN 0.182 8.407 8.250 -0.042 0.000 0.476 124 I N 5.947 126.569 120.570 0.087 0.000 2.297 124 I HA 0.172 nan 4.170 nan 0.000 0.291 124 I C -1.600 174.610 176.117 0.154 0.000 1.033 124 I CA -4.659 56.723 61.300 0.137 0.000 1.253 124 I CB -1.604 36.548 38.000 0.254 0.000 1.396 124 I HN -0.323 8.175 8.210 0.114 -0.220 0.476 125 P HA -0.057 nan 4.420 nan 0.000 0.264 125 P C -2.218 175.164 177.300 0.137 0.000 1.193 125 P CA 0.051 63.187 63.100 0.061 0.000 0.763 125 P CB 0.139 31.818 31.700 -0.035 0.000 0.810 126 W N 6.610 127.881 121.300 -0.048 0.000 2.761 126 W HA 0.240 nan 4.660 nan 0.000 0.340 126 W C -2.594 173.809 176.519 -0.192 0.000 1.072 126 W CA -1.603 55.723 57.345 -0.032 0.000 1.215 126 W CB 3.796 33.379 29.460 0.205 0.000 1.420 126 W HN 0.470 8.807 8.180 0.262 0.000 0.519 127 R N 2.870 122.775 120.500 -0.991 0.000 2.562 127 R HA 0.528 nan 4.340 nan 0.000 0.298 127 R C -1.310 174.039 176.300 -1.585 0.000 0.961 127 R CA -1.688 53.734 56.100 -1.131 0.000 0.881 127 R CB 3.704 33.354 30.300 -1.083 0.000 1.159 127 R HN 0.178 7.692 8.270 -1.259 0.000 0.450 128 C N -1.313 117.217 119.300 -1.284 0.000 2.345 128 C HA 0.630 nan 4.460 nan 0.000 0.369 128 C C 0.351 175.168 174.990 -0.287 0.000 1.273 128 C CA -2.849 55.611 59.018 -0.930 0.000 2.310 128 C CB 1.303 28.659 27.740 -0.640 0.000 2.219 128 C HN 0.611 8.209 8.230 -1.054 0.000 0.587 129 G N 0.050 108.812 108.800 -0.064 0.000 2.318 129 G HA2 -0.136 nan 3.960 nan 0.000 0.172 129 G HA3 -0.136 nan 3.960 nan 0.000 0.172 129 G C -0.946 173.947 174.900 -0.012 0.000 1.002 129 G CA -0.270 44.855 45.100 0.040 0.000 0.697 129 G HN 0.289 8.984 8.290 -0.004 -0.408 0.483 130 R N 0.933 121.370 120.500 -0.106 0.000 2.623 130 R HA -0.018 nan 4.340 nan 0.000 0.271 130 R C -0.715 175.307 176.300 -0.463 0.000 1.043 130 R CA 1.168 57.035 56.100 -0.390 0.000 1.083 130 R CB 0.573 30.732 30.300 -0.236 0.000 0.974 130 R HN -0.626 7.803 8.270 -0.083 -0.209 0.436 131 V N 4.310 123.674 119.914 -0.917 0.000 2.540 131 V HA 0.071 nan 4.120 nan 0.000 0.302 131 V C -1.007 174.875 176.094 -0.353 0.000 1.035 131 V CA -1.458 60.583 62.300 -0.433 0.000 0.873 131 V CB 2.552 34.240 31.823 -0.224 0.000 0.992 131 V HN -0.195 6.801 8.190 -1.990 0.000 0.428 132 D N 5.233 125.556 120.400 -0.128 0.000 2.434 132 D HA -0.039 nan 4.640 nan 0.000 0.252 132 D C -0.126 176.211 176.300 0.062 0.000 1.185 132 D CA 0.826 54.808 54.000 -0.031 0.000 0.886 132 D CB 0.216 41.022 40.800 0.011 0.000 1.148 132 D HN 0.073 8.396 8.370 -0.078 0.000 0.483 133 T N 0.869 115.505 114.554 0.136 0.000 2.936 133 T HA 0.504 nan 4.350 nan 0.000 0.282 133 T C -1.868 172.994 174.700 0.269 0.000 1.003 133 T CA -3.223 58.998 62.100 0.201 0.000 1.005 133 T CB 0.038 69.049 68.868 0.238 0.000 1.097 133 T HN -0.191 8.019 8.240 0.133 0.109 0.532 134 P HA 0.240 nan 4.420 nan 0.000 0.272 134 P C 0.602 177.751 177.300 -0.251 0.000 1.230 134 P CA -1.003 62.143 63.100 0.077 0.000 0.788 134 P CB 0.671 32.385 31.700 0.022 0.000 0.949 135 E N 2.070 121.764 120.200 -0.843 0.000 2.253 135 E HA -0.412 nan 4.350 nan 0.000 0.202 135 E C 1.250 177.462 176.600 -0.647 0.000 1.014 135 E CA 3.693 59.153 56.400 -1.566 0.000 0.823 135 E CB -0.315 28.770 29.700 -1.026 0.000 0.736 135 E HN 0.538 8.580 8.360 -0.530 0.000 0.478 136 D N -6.472 113.739 120.400 -0.315 0.000 2.340 136 D HA -0.102 nan 4.640 nan 0.000 0.220 136 D C 0.949 177.215 176.300 -0.057 0.000 1.039 136 D CA 0.920 54.833 54.000 -0.146 0.000 0.866 136 D CB -0.867 39.879 40.800 -0.091 0.000 0.913 136 D HN 0.093 8.256 8.370 -0.281 0.038 0.523 137 T N -3.213 111.330 114.554 -0.019 0.000 3.107 137 T HA 0.138 nan 4.350 nan 0.000 0.249 137 T C 0.264 175.025 174.700 0.101 0.000 1.096 137 T CA -0.393 61.750 62.100 0.072 0.000 1.012 137 T CB 0.112 69.064 68.868 0.140 0.000 0.977 137 T HN -0.264 7.835 8.240 -0.057 0.107 0.527 138 T N 7.166 121.759 114.554 0.066 0.000 2.817 138 T HA 0.218 nan 4.350 nan 0.000 0.295 138 T C -1.676 173.083 174.700 0.098 0.000 0.958 138 T CA -0.567 61.609 62.100 0.127 0.000 1.157 138 T CB -0.330 68.604 68.868 0.110 0.000 0.898 138 T HN -0.713 7.421 8.240 -0.021 0.093 0.536 139 P HA 0.000 nan 4.420 nan 0.000 0.269 139 P C -1.494 175.850 177.300 0.073 0.000 1.215 139 P CA -0.777 62.374 63.100 0.086 0.000 0.780 139 P CB 0.640 32.395 31.700 0.091 0.000 0.898 140 D N 0.710 121.143 120.400 0.055 0.000 2.382 140 D HA -0.126 nan 4.640 nan 0.000 0.240 140 D C 0.281 176.614 176.300 0.055 0.000 1.146 140 D CA 0.785 54.815 54.000 0.050 0.000 0.897 140 D CB 0.717 41.541 40.800 0.039 0.000 1.197 140 D HN 0.121 8.521 8.370 0.050 0.000 0.432 141 N N -0.276 118.457 118.700 0.055 0.000 2.340 141 N HA -0.177 nan 4.740 nan 0.000 0.236 141 N C 1.145 176.689 175.510 0.056 0.000 1.296 141 N CA 0.894 53.978 53.050 0.056 0.000 0.896 141 N CB 0.043 38.562 38.487 0.055 0.000 1.127 141 N HN 0.294 8.705 8.380 0.053 0.000 0.442 142 G N -0.306 108.530 108.800 0.060 0.000 2.176 142 G HA2 -0.260 nan 3.960 nan 0.000 0.232 142 G HA3 -0.260 nan 3.960 nan 0.000 0.232 142 G C 0.108 175.063 174.900 0.092 0.000 0.986 142 G CA 0.324 45.467 45.100 0.072 0.000 0.643 142 G HN 0.368 8.692 8.290 0.057 0.000 0.522 143 R N -1.176 119.374 120.500 0.083 0.000 2.297 143 R HA -0.040 nan 4.340 nan 0.000 0.197 143 R C -0.161 176.257 176.300 0.197 0.000 0.943 143 R CA 0.308 56.479 56.100 0.118 0.000 1.038 143 R CB 0.421 30.759 30.300 0.063 0.000 0.957 143 R HN -0.121 8.135 8.270 0.063 0.052 0.484 144 L N -0.548 120.724 121.223 0.082 0.000 2.379 144 L HA 0.238 nan 4.340 nan 0.000 0.269 144 L C -1.869 174.928 176.870 -0.121 0.000 1.084 144 L CA -2.805 52.030 54.840 -0.009 0.000 0.802 144 L CB 0.064 41.995 42.059 -0.214 0.000 1.175 144 L HN -0.385 7.821 8.230 0.048 0.052 0.448 145 P HA 0.043 nan 4.420 nan 0.000 0.275 145 P C -1.577 175.658 177.300 -0.109 0.000 1.227 145 P CA -0.683 62.084 63.100 -0.556 0.000 0.781 145 P CB 0.488 31.629 31.700 -0.931 0.000 0.906 146 D N 4.175 124.544 120.400 -0.051 0.000 2.399 146 D HA -0.001 nan 4.640 nan 0.000 0.241 146 D C 0.524 176.738 176.300 -0.142 0.000 1.133 146 D CA 0.276 54.198 54.000 -0.130 0.000 0.890 146 D CB 0.767 41.397 40.800 -0.284 0.000 1.201 146 D HN 0.016 8.463 8.370 0.129 0.000 0.432 147 A N 0.481 123.287 122.820 -0.023 0.000 2.147 147 A HA -0.007 nan 4.320 nan 0.000 0.211 147 A C -0.682 176.884 177.584 -0.031 0.000 1.160 147 A CA 1.592 53.607 52.037 -0.036 0.000 0.781 147 A CB 0.378 19.325 19.000 -0.088 0.000 0.842 147 A HN 0.204 8.387 8.150 0.056 0.000 0.475 148 D N -4.616 115.787 120.400 0.005 0.000 2.706 148 D HA 0.045 nan 4.640 nan 0.000 0.236 148 D C -1.070 175.210 176.300 -0.032 0.000 1.231 148 D CA -0.771 53.254 54.000 0.041 0.000 0.828 148 D CB -1.725 39.126 40.800 0.085 0.000 1.015 148 D HN 0.240 8.599 8.370 -0.018 0.000 0.484 149 K N -1.282 119.066 120.400 -0.086 0.000 2.149 149 K HA 0.280 nan 4.320 nan 0.000 0.241 149 K C -2.025 174.607 176.600 0.054 0.000 1.083 149 K CA -1.910 54.315 56.287 -0.102 0.000 0.885 149 K CB 2.430 34.650 32.500 -0.466 0.000 1.374 149 K HN -0.755 7.397 8.250 -0.062 0.061 0.511 150 D N -4.284 116.194 120.400 0.129 0.000 2.506 150 D HA 0.130 nan 4.640 nan 0.000 0.254 150 D C 0.454 176.910 176.300 0.259 0.000 1.089 150 D CA -1.473 52.639 54.000 0.186 0.000 1.050 150 D CB 1.951 42.852 40.800 0.167 0.000 1.221 150 D HN -0.186 8.266 8.370 0.136 0.000 0.589 151 A N -1.022 121.953 122.820 0.257 0.000 2.070 151 A HA -0.199 nan 4.320 nan 0.000 0.220 151 A C 1.756 179.540 177.584 0.333 0.000 1.159 151 A CA 2.983 55.240 52.037 0.367 0.000 0.656 151 A CB -0.276 18.938 19.000 0.357 0.000 0.800 151 A HN 0.479 8.756 8.150 0.212 0.000 0.453 152 G N -2.068 106.877 108.800 0.240 0.000 2.404 152 G HA2 -0.269 nan 3.960 nan 0.000 0.215 152 G HA3 -0.269 nan 3.960 nan 0.000 0.215 152 G C 0.509 175.559 174.900 0.249 0.000 1.174 152 G CA 1.579 46.797 45.100 0.196 0.000 0.780 152 G HN -0.569 7.983 8.290 0.216 -0.133 0.537 153 Y N 2.837 123.239 120.300 0.170 0.000 2.128 153 Y HA -0.449 nan 4.550 nan 0.000 0.284 153 Y C 1.698 177.760 175.900 0.270 0.000 1.154 153 Y CA 3.840 62.053 58.100 0.188 0.000 1.149 153 Y CB 0.191 38.741 38.460 0.149 0.000 0.976 153 Y HN -0.694 8.049 8.280 0.387 -0.231 0.505 154 V N -0.809 119.401 119.914 0.494 0.000 2.332 154 V HA -0.561 nan 4.120 nan 0.000 0.248 154 V C 2.176 178.591 176.094 0.534 0.000 1.055 154 V CA 4.445 67.058 62.300 0.522 0.000 1.038 154 V CB -1.117 30.973 31.823 0.446 0.000 0.651 154 V HN -0.214 8.221 8.190 0.518 0.065 0.450 155 R N -1.759 119.002 120.500 0.436 0.000 2.062 155 R HA -0.369 nan 4.340 nan 0.000 0.231 155 R C 2.103 178.534 176.300 0.219 0.000 1.136 155 R CA 3.835 60.136 56.100 0.335 0.000 0.948 155 R CB -0.062 30.354 30.300 0.192 0.000 0.845 155 R HN -0.070 8.459 8.270 0.431 0.000 0.430 156 T N 1.407 116.044 114.554 0.138 0.000 2.821 156 T HA -0.238 nan 4.350 nan 0.000 0.267 156 T C 1.990 176.682 174.700 -0.014 0.000 1.046 156 T CA 4.869 66.998 62.100 0.049 0.000 1.139 156 T CB -0.514 68.369 68.868 0.025 0.000 0.871 156 T HN -0.629 7.700 8.240 0.149 0.000 0.454 157 F N 2.720 122.561 119.950 -0.181 0.000 2.113 157 F HA -0.367 nan 4.527 nan 0.000 0.297 157 F C 1.426 177.136 175.800 -0.150 0.000 1.103 157 F CA 3.351 61.182 58.000 -0.282 0.000 1.248 157 F CB 0.350 39.041 39.000 -0.515 0.000 0.999 157 F HN 0.153 8.478 8.300 0.042 0.000 0.475 158 F N -1.444 118.513 119.950 0.011 0.000 2.546 158 F HA -0.280 nan 4.527 nan 0.000 0.298 158 F C 1.583 177.349 175.800 -0.057 0.000 1.120 158 F CA 3.084 61.076 58.000 -0.014 0.000 1.456 158 F CB -0.347 38.752 39.000 0.165 0.000 1.088 158 F HN -0.177 8.414 8.300 0.486 0.000 0.572 159 Q N 0.154 119.998 119.800 0.073 0.000 2.230 159 Q HA -0.336 nan 4.340 nan 0.000 0.202 159 Q C 1.810 177.744 176.000 -0.111 0.000 0.963 159 Q CA 3.400 59.211 55.803 0.013 0.000 0.866 159 Q CB -0.233 28.517 28.738 0.021 0.000 0.931 159 Q HN -0.241 8.046 8.270 0.092 0.038 0.452 160 R N -1.223 119.129 120.500 -0.247 0.000 2.193 160 R HA -0.215 nan 4.340 nan 0.000 0.229 160 R C 0.869 176.964 176.300 -0.341 0.000 1.110 160 R CA 3.008 58.880 56.100 -0.379 0.000 0.988 160 R CB 0.039 30.064 30.300 -0.458 0.000 0.871 160 R HN -0.585 7.511 8.270 -0.290 0.000 0.458 161 L N -4.756 116.404 121.223 -0.104 0.000 2.910 161 L HA 0.057 nan 4.340 nan 0.000 0.252 161 L C -1.302 175.766 176.870 0.330 0.000 1.195 161 L CA -1.292 53.702 54.840 0.257 0.000 1.003 161 L CB -0.661 41.553 42.059 0.258 0.000 1.328 161 L HN -0.888 7.108 8.230 -0.127 0.158 0.540 162 N N -1.762 117.038 118.700 0.166 0.000 2.823 162 N HA -0.427 nan 4.740 nan 0.000 0.287 162 N C -0.843 174.760 175.510 0.155 0.000 1.007 162 N CA 0.924 54.057 53.050 0.138 0.000 0.840 162 N CB -1.171 37.384 38.487 0.113 0.000 0.944 162 N HN -0.456 7.844 8.380 0.028 0.097 0.590 163 M N -0.252 119.457 119.600 0.182 0.000 2.180 163 M HA 0.182 nan 4.480 nan 0.000 0.350 163 M C -0.516 175.861 176.300 0.129 0.000 1.125 163 M CA -2.015 53.383 55.300 0.163 0.000 1.031 163 M CB 0.330 33.069 32.600 0.232 0.000 1.623 163 M HN 0.166 8.475 8.290 0.201 0.102 0.451 164 N N 4.072 122.826 118.700 0.091 0.000 2.418 164 N HA 0.100 nan 4.740 nan 0.000 0.283 164 N C 0.018 175.589 175.510 0.101 0.000 1.267 164 N CA -1.188 51.914 53.050 0.088 0.000 0.975 164 N CB 0.584 39.110 38.487 0.065 0.000 1.167 164 N HN 0.288 8.996 8.380 0.079 -0.280 0.581 165 D N 0.308 120.783 120.400 0.126 0.000 2.126 165 D HA -0.365 nan 4.640 nan 0.000 0.190 165 D C 2.348 178.747 176.300 0.165 0.000 1.001 165 D CA 4.547 58.685 54.000 0.230 0.000 0.841 165 D CB -0.345 40.543 40.800 0.147 0.000 0.949 165 D HN 0.373 8.798 8.370 0.092 0.000 0.446 166 R N -0.661 119.899 120.500 0.101 0.000 2.091 166 R HA -0.376 nan 4.340 nan 0.000 0.238 166 R C 2.059 178.431 176.300 0.121 0.000 1.136 166 R CA 3.120 59.278 56.100 0.098 0.000 0.959 166 R CB -0.275 30.075 30.300 0.082 0.000 0.856 166 R HN 0.047 8.367 8.270 0.084 0.000 0.437 167 E N -0.778 119.462 120.200 0.066 0.000 2.150 167 E HA -0.292 nan 4.350 nan 0.000 0.193 167 E C 2.760 179.306 176.600 -0.090 0.000 0.985 167 E CA 3.097 59.510 56.400 0.022 0.000 0.814 167 E CB -0.144 29.567 29.700 0.017 0.000 0.752 167 E HN -0.552 8.091 8.360 0.063 -0.245 0.466 168 V N 0.831 120.633 119.914 -0.186 0.000 2.358 168 V HA -0.298 nan 4.120 nan 0.000 0.246 168 V C 2.106 177.988 176.094 -0.353 0.000 1.047 168 V CA 4.566 66.556 62.300 -0.517 0.000 1.035 168 V CB -0.745 30.785 31.823 -0.488 0.000 0.658 168 V HN -0.086 8.054 8.190 -0.083 0.000 0.452 169 V N -0.823 119.014 119.914 -0.129 0.000 2.307 169 V HA -0.420 nan 4.120 nan 0.000 0.245 169 V C 1.603 177.859 176.094 0.269 0.000 1.045 169 V CA 4.346 66.659 62.300 0.023 0.000 1.024 169 V CB -1.217 30.642 31.823 0.059 0.000 0.651 169 V HN -0.106 8.045 8.190 -0.065 0.000 0.449 170 A N -0.474 122.577 122.820 0.385 0.000 1.892 170 A HA -0.279 nan 4.320 nan 0.000 0.218 170 A C 2.419 180.268 177.584 0.440 0.000 1.188 170 A CA 3.141 55.444 52.037 0.444 0.000 0.631 170 A CB -0.532 18.652 19.000 0.307 0.000 0.822 170 A HN 0.023 8.379 8.150 0.343 0.000 0.447 171 L N -2.804 118.494 121.223 0.125 0.000 2.127 171 L HA -0.302 nan 4.340 nan 0.000 0.211 171 L C 2.520 179.301 176.870 -0.148 0.000 1.089 171 L CA 2.831 57.679 54.840 0.014 0.000 0.757 171 L CB -0.429 41.519 42.059 -0.185 0.000 0.899 171 L HN -0.126 8.117 8.230 0.021 0.000 0.434 172 M N -1.692 117.719 119.600 -0.315 0.000 2.296 172 M HA -0.179 nan 4.480 nan 0.000 0.265 172 M C 2.497 178.098 176.300 -1.164 0.000 1.064 172 M CA 1.299 56.175 55.300 -0.707 0.000 1.109 172 M CB -1.375 30.908 32.600 -0.528 0.000 1.396 172 M HN -0.396 7.644 8.290 -0.203 0.128 0.430 173 G N -2.151 106.190 108.800 -0.764 0.000 2.535 173 G HA2 -0.253 nan 3.960 nan 0.000 0.218 173 G HA3 -0.253 nan 3.960 nan 0.000 0.218 173 G C 0.189 174.638 174.900 -0.752 0.000 1.122 173 G CA 1.366 45.841 45.100 -1.042 0.000 0.769 173 G HN -0.282 7.853 8.290 -0.226 0.019 0.549 174 A N 1.621 124.161 122.820 -0.467 0.000 2.225 174 A HA -0.231 nan 4.320 nan 0.000 0.215 174 A C 1.429 178.766 177.584 -0.411 0.000 1.164 174 A CA 1.874 53.701 52.037 -0.349 0.000 0.710 174 A CB -0.748 18.200 19.000 -0.087 0.000 0.780 174 A HN -0.566 7.389 8.150 -0.270 0.033 0.473 175 H N -1.861 116.608 119.070 -1.002 0.000 2.556 175 H HA -0.180 nan 4.556 nan 0.000 0.268 175 H C 0.157 174.990 175.328 -0.824 0.000 0.996 175 H CA 0.254 55.508 56.048 -1.323 0.000 1.157 175 H CB -0.114 28.456 29.762 -1.986 0.000 1.355 175 H HN -0.157 7.344 8.280 -1.017 0.168 0.597 176 A N -2.039 120.513 122.820 -0.446 0.000 2.076 176 A HA -0.203 nan 4.320 nan 0.000 0.220 176 A C 0.044 177.580 177.584 -0.081 0.000 1.160 176 A CA 1.446 53.365 52.037 -0.196 0.000 0.653 176 A CB 0.227 19.040 19.000 -0.311 0.000 0.801 176 A HN -0.443 7.188 8.150 -0.624 0.145 0.455 177 L N -2.852 118.304 121.223 -0.112 0.000 2.334 177 L HA -0.078 nan 4.340 nan 0.000 0.277 177 L C 0.895 177.851 176.870 0.143 0.000 1.075 177 L CA -0.300 54.546 54.840 0.011 0.000 0.804 177 L CB 0.514 42.574 42.059 0.001 0.000 1.174 177 L HN -0.818 7.109 8.230 -0.237 0.160 0.438 178 G N 3.671 112.552 108.800 0.134 0.000 2.552 178 G HA2 -0.404 nan 3.960 nan 0.000 0.265 178 G HA3 -0.404 nan 3.960 nan 0.000 0.265 178 G C -2.430 172.545 174.900 0.126 0.000 1.234 178 G CA 0.696 45.879 45.100 0.138 0.000 0.944 178 G HN 0.778 9.003 8.290 0.093 0.120 0.568 179 K N -2.636 117.762 120.400 -0.003 0.000 2.571 179 K HA 0.579 nan 4.320 nan 0.000 0.289 179 K C -1.585 174.682 176.600 -0.554 0.000 1.028 179 K CA -1.903 54.143 56.287 -0.402 0.000 0.895 179 K CB 3.077 35.305 32.500 -0.454 0.000 1.534 179 K HN -0.286 8.020 8.250 0.092 0.000 0.421 180 T N -3.167 110.941 114.554 -0.743 0.000 2.899 180 T HA 0.432 nan 4.350 nan 0.000 0.284 180 T C -0.163 174.257 174.700 -0.467 0.000 1.004 180 T CA -1.609 60.246 62.100 -0.408 0.000 1.043 180 T CB 1.044 69.733 68.868 -0.299 0.000 1.013 180 T HN 0.217 7.905 8.240 -0.920 0.000 0.518 181 H N 0.234 119.279 119.070 -0.042 0.000 2.840 181 H HA 0.384 nan 4.556 nan 0.000 0.340 181 H C -0.249 175.071 175.328 -0.013 0.000 1.004 181 H CA -0.596 55.428 56.048 -0.041 0.000 1.288 181 H CB 2.271 32.010 29.762 -0.039 0.000 1.607 181 H HN 0.194 8.536 8.280 0.104 0.000 0.522 182 L N 5.504 126.762 121.223 0.058 0.000 2.043 182 L HA -0.397 nan 4.340 nan 0.000 0.212 182 L C 0.742 177.626 176.870 0.023 0.000 1.075 182 L CA 3.894 58.744 54.840 0.017 0.000 0.752 182 L CB 0.249 42.300 42.059 -0.014 0.000 0.891 182 L HN 0.309 8.875 8.230 0.029 -0.319 0.432 183 K N -2.655 117.768 120.400 0.039 0.000 2.283 183 K HA -0.282 nan 4.320 nan 0.000 0.202 183 K C 1.122 177.741 176.600 0.032 0.000 1.048 183 K CA 2.427 58.728 56.287 0.024 0.000 0.948 183 K CB -0.408 32.101 32.500 0.015 0.000 0.742 183 K HN 0.196 8.470 8.250 0.052 0.007 0.458 184 N N -2.768 115.970 118.700 0.064 0.000 2.305 184 N HA -0.009 nan 4.740 nan 0.000 0.179 184 N C 0.609 176.173 175.510 0.089 0.000 1.019 184 N CA 2.117 55.206 53.050 0.065 0.000 0.869 184 N CB 0.994 39.528 38.487 0.078 0.000 1.000 184 N HN -0.384 7.912 8.380 0.101 0.145 0.431 185 S N -4.620 111.150 115.700 0.117 0.000 2.787 185 S HA 0.180 nan 4.470 nan 0.000 0.255 185 S C 0.525 175.164 174.600 0.064 0.000 1.051 185 S CA -0.145 58.150 58.200 0.158 0.000 1.124 185 S CB 2.745 66.123 63.200 0.296 0.000 1.104 185 S HN -0.370 8.013 8.310 0.121 0.000 0.623 186 G N 1.645 110.413 108.800 -0.053 0.000 2.162 186 G HA2 -0.388 nan 3.960 nan 0.000 0.260 186 G HA3 -0.388 nan 3.960 nan 0.000 0.260 186 G C -1.269 173.352 174.900 -0.464 0.000 0.976 186 G CA 1.043 45.989 45.100 -0.257 0.000 0.655 186 G HN 0.023 8.308 8.290 -0.007 0.000 0.533 187 Y N -1.921 118.377 120.300 -0.004 0.000 2.524 187 Y HA 0.196 nan 4.550 nan 0.000 0.344 187 Y C -1.736 174.116 175.900 -0.081 0.000 1.012 187 Y CA -1.717 56.362 58.100 -0.035 0.000 1.068 187 Y CB 2.689 41.137 38.460 -0.019 0.000 1.249 187 Y HN -0.819 7.462 8.280 0.122 0.073 0.468 188 E N 1.275 121.500 120.200 0.041 0.000 2.260 188 E HA 0.319 nan 4.350 nan 0.000 0.266 188 E C -1.360 175.159 176.600 -0.135 0.000 0.887 188 E CA -1.388 54.971 56.400 -0.068 0.000 0.777 188 E CB 3.087 32.756 29.700 -0.052 0.000 1.205 188 E HN -0.060 8.604 8.360 0.086 -0.253 0.414 189 G N 4.264 112.914 108.800 -0.251 0.000 2.316 189 G HA2 -0.115 nan 3.960 nan 0.000 0.468 189 G HA3 -0.115 nan 3.960 nan 0.000 0.468 189 G C -3.204 171.443 174.900 -0.422 0.000 1.523 189 G CA -0.709 44.241 45.100 -0.250 0.000 0.972 189 G HN -0.315 7.677 8.290 -0.323 0.105 0.667 190 P HA 0.259 nan 4.420 nan 0.000 0.272 190 P C -0.007 177.124 177.300 -0.281 0.000 1.230 190 P CA -0.763 62.185 63.100 -0.255 0.000 0.788 190 P CB 0.891 32.561 31.700 -0.050 0.000 0.949 191 W N -0.612 120.650 121.300 -0.063 0.000 2.737 191 W HA -0.059 nan 4.660 nan 0.000 0.262 191 W C -0.166 176.146 176.519 -0.346 0.000 1.282 191 W CA 1.483 58.790 57.345 -0.063 0.000 1.386 191 W CB 0.778 30.241 29.460 0.006 0.000 1.099 191 W HN 0.288 8.570 8.180 0.172 0.000 0.621 192 G N -5.270 103.355 108.800 -0.292 0.000 2.731 192 G HA2 0.237 nan 3.960 nan 0.000 0.309 192 G HA3 0.237 nan 3.960 nan 0.000 0.309 192 G C -1.881 172.810 174.900 -0.348 0.000 1.273 192 G CA 0.077 44.700 45.100 -0.796 0.000 0.798 192 G HN -0.881 7.338 8.290 -0.062 0.033 0.509 193 A N -0.598 122.125 122.820 -0.162 0.000 1.901 193 A HA 0.149 nan 4.320 nan 0.000 0.210 193 A C 0.758 178.361 177.584 0.032 0.000 1.208 193 A CA 1.403 53.477 52.037 0.063 0.000 0.644 193 A CB 1.367 20.447 19.000 0.134 0.000 0.863 193 A HN 0.204 8.588 8.150 -0.236 -0.376 0.454 194 A N -0.103 122.723 122.820 0.010 0.000 3.056 194 A HA 0.193 nan 4.320 nan 0.000 0.274 194 A C -1.155 176.440 177.584 0.017 0.000 1.661 194 A CA -1.110 50.941 52.037 0.024 0.000 1.363 194 A CB -1.752 17.264 19.000 0.028 0.000 1.139 194 A HN -0.403 7.997 8.150 -0.009 -0.255 0.598 195 N N -0.666 118.050 118.700 0.027 0.000 2.362 195 N HA -0.132 nan 4.740 nan 0.000 0.204 195 N C -0.836 174.703 175.510 0.049 0.000 1.166 195 N CA 0.851 53.923 53.050 0.035 0.000 0.831 195 N CB -0.166 38.350 38.487 0.047 0.000 1.008 195 N HN -0.270 8.064 8.380 0.031 0.064 0.472 196 N N -3.596 115.137 118.700 0.056 0.000 2.387 196 N HA 0.107 nan 4.740 nan 0.000 0.259 196 N C -1.575 173.983 175.510 0.079 0.000 1.369 196 N CA -0.919 52.172 53.050 0.069 0.000 0.867 196 N CB -0.495 38.036 38.487 0.074 0.000 1.341 196 N HN -0.116 8.244 8.380 0.054 0.053 0.495 197 V N -0.483 119.477 119.914 0.077 0.000 2.638 197 V HA 0.342 nan 4.120 nan 0.000 0.306 197 V C -1.914 174.247 176.094 0.112 0.000 1.052 197 V CA -0.649 61.714 62.300 0.105 0.000 0.885 197 V CB 2.437 34.316 31.823 0.094 0.000 0.999 197 V HN -0.805 7.418 8.190 0.055 0.000 0.424 198 F N 8.734 128.695 119.950 0.019 0.000 2.413 198 F HA 0.167 nan 4.527 nan 0.000 0.359 198 F C -0.982 174.949 175.800 0.218 0.000 1.122 198 F CA 0.388 58.390 58.000 0.003 0.000 1.160 198 F CB 0.591 39.474 39.000 -0.195 0.000 1.146 198 F HN 0.690 9.154 8.300 0.273 0.000 0.514 199 T N 2.432 116.964 114.554 -0.037 0.000 2.696 199 T HA 0.239 nan 4.350 nan 0.000 0.291 199 T C -1.129 173.641 174.700 0.117 0.000 1.095 199 T CA -2.056 60.142 62.100 0.164 0.000 1.026 199 T CB 2.650 71.559 68.868 0.067 0.000 1.390 199 T HN -0.351 7.711 8.240 -0.296 0.000 0.513 200 N N -2.531 116.247 118.700 0.130 0.000 2.362 200 N HA -0.014 nan 4.740 nan 0.000 0.204 200 N C 0.800 176.276 175.510 -0.056 0.000 1.166 200 N CA -0.134 52.915 53.050 -0.003 0.000 0.831 200 N CB -1.525 37.041 38.487 0.132 0.000 1.008 200 N HN 0.268 8.716 8.380 0.113 0.000 0.472 201 E N 0.993 121.141 120.200 -0.086 0.000 2.147 201 E HA -0.419 nan 4.350 nan 0.000 0.199 201 E C 0.898 177.425 176.600 -0.122 0.000 1.005 201 E CA 3.149 59.501 56.400 -0.080 0.000 0.810 201 E CB -0.300 29.350 29.700 -0.083 0.000 0.736 201 E HN -0.811 7.390 8.360 -0.079 0.111 0.460 202 F N -0.558 119.134 119.950 -0.429 0.000 2.120 202 F HA -0.400 nan 4.527 nan 0.000 0.300 202 F C 1.595 177.145 175.800 -0.417 0.000 1.095 202 F CA 3.490 61.179 58.000 -0.517 0.000 1.249 202 F CB -0.100 38.376 39.000 -0.875 0.000 0.995 202 F HN -0.092 8.050 8.300 -0.228 0.020 0.480 203 Y N -2.895 117.293 120.300 -0.187 0.000 2.243 203 Y HA -0.339 nan 4.550 nan 0.000 0.293 203 Y C 2.175 177.981 175.900 -0.156 0.000 1.124 203 Y CA 3.612 61.584 58.100 -0.214 0.000 1.159 203 Y CB -0.555 37.844 38.460 -0.102 0.000 1.008 203 Y HN -0.657 7.341 8.280 -0.435 0.022 0.527 204 L N -0.802 120.455 121.223 0.057 0.000 2.012 204 L HA -0.587 nan 4.340 nan 0.000 0.210 204 L C 2.044 178.934 176.870 0.033 0.000 1.073 204 L CA 3.346 58.208 54.840 0.036 0.000 0.748 204 L CB -0.620 41.458 42.059 0.032 0.000 0.891 204 L HN -0.632 7.643 8.230 0.075 0.000 0.431 205 N N -0.883 117.829 118.700 0.020 0.000 2.069 205 N HA -0.320 nan 4.740 nan 0.000 0.191 205 N C 2.390 178.089 175.510 0.315 0.000 1.031 205 N CA 2.950 56.090 53.050 0.149 0.000 0.852 205 N CB -0.587 37.999 38.487 0.165 0.000 1.018 205 N HN 0.053 8.416 8.380 -0.028 0.000 0.423 206 L N 0.100 121.353 121.223 0.049 0.000 2.013 206 L HA -0.301 nan 4.340 nan 0.000 0.212 206 L C 2.274 179.235 176.870 0.150 0.000 1.073 206 L CA 3.254 58.088 54.840 -0.011 0.000 0.753 206 L CB -0.147 41.649 42.059 -0.439 0.000 0.890 206 L HN -0.047 8.060 8.230 -0.205 0.000 0.432 207 L N -1.974 119.282 121.223 0.055 0.000 2.109 207 L HA -0.359 nan 4.340 nan 0.000 0.207 207 L C 1.689 178.602 176.870 0.071 0.000 1.086 207 L CA 2.812 57.678 54.840 0.044 0.000 0.760 207 L CB -0.157 41.907 42.059 0.009 0.000 0.910 207 L HN 0.061 8.296 8.230 0.008 0.000 0.437 208 N N -4.276 114.466 118.700 0.070 0.000 2.373 208 N HA -0.017 nan 4.740 nan 0.000 0.181 208 N C 0.017 175.494 175.510 -0.055 0.000 1.082 208 N CA 0.689 53.749 53.050 0.016 0.000 0.885 208 N CB 0.964 39.457 38.487 0.011 0.000 0.977 208 N HN -0.089 8.344 8.380 0.089 0.000 0.462 209 E N -0.428 119.685 120.200 -0.144 0.000 2.318 209 E HA 0.064 nan 4.350 nan 0.000 0.265 209 E C -0.849 175.468 176.600 -0.472 0.000 1.069 209 E CA -0.627 55.495 56.400 -0.464 0.000 0.893 209 E CB 1.015 30.095 29.700 -1.033 0.000 1.076 209 E HN -0.766 7.595 8.360 0.003 0.000 0.414 210 D N 2.961 123.129 120.400 -0.387 0.000 2.483 210 D HA 0.040 nan 4.640 nan 0.000 0.220 210 D C -1.077 175.105 176.300 -0.198 0.000 1.173 210 D CA -1.469 52.420 54.000 -0.186 0.000 0.964 210 D CB -0.719 40.010 40.800 -0.119 0.000 1.046 210 D HN 0.224 8.369 8.370 -0.374 0.000 0.517 211 W N 3.013 124.403 121.300 0.149 0.000 2.304 211 W HA -0.015 nan 4.660 nan 0.000 0.313 211 W C -0.523 176.185 176.519 0.314 0.000 1.323 211 W CA -0.724 56.759 57.345 0.231 0.000 1.223 211 W CB 0.519 30.135 29.460 0.260 0.000 1.237 211 W HN -0.622 7.578 8.180 0.069 0.022 0.535 212 K N 2.604 123.261 120.400 0.428 0.000 2.221 212 K HA 0.341 nan 4.320 nan 0.000 0.258 212 K C -1.702 174.912 176.600 0.024 0.000 0.944 212 K CA -2.193 54.248 56.287 0.256 0.000 0.823 212 K CB 1.843 34.397 32.500 0.090 0.000 1.113 212 K HN 0.919 9.374 8.250 0.342 0.000 0.431 213 L N 3.462 124.448 121.223 -0.395 0.000 2.418 213 L HA 0.100 nan 4.340 nan 0.000 0.274 213 L C -0.739 175.891 176.870 -0.399 0.000 1.135 213 L CA 0.314 54.641 54.840 -0.856 0.000 0.870 213 L CB 0.022 41.378 42.059 -1.172 0.000 1.154 213 L HN 0.493 8.578 8.230 -0.242 0.000 0.462 214 E N 6.922 126.929 120.200 -0.322 0.000 2.343 214 E HA 0.355 nan 4.350 nan 0.000 0.270 214 E C -1.568 174.934 176.600 -0.163 0.000 0.895 214 E CA -2.024 54.267 56.400 -0.182 0.000 0.767 214 E CB 3.922 33.562 29.700 -0.102 0.000 1.248 214 E HN 0.605 8.739 8.360 -0.378 0.000 0.440 215 K N 1.326 121.654 120.400 -0.120 0.000 2.218 215 K HA 0.194 nan 4.320 nan 0.000 0.276 215 K C -0.447 176.106 176.600 -0.078 0.000 1.022 215 K CA 0.182 56.410 56.287 -0.099 0.000 0.946 215 K CB 0.946 33.394 32.500 -0.086 0.000 1.000 215 K HN 0.360 8.544 8.250 -0.110 0.000 0.468 216 N N 5.276 123.930 118.700 -0.076 0.000 2.538 216 N HA 0.159 nan 4.740 nan 0.000 0.292 216 N C 0.718 176.184 175.510 -0.073 0.000 1.262 216 N CA -1.055 51.955 53.050 -0.066 0.000 0.976 216 N CB 0.539 38.991 38.487 -0.057 0.000 1.161 216 N HN 0.207 8.536 8.380 -0.086 0.000 0.598 217 D N -1.544 118.818 120.400 -0.064 0.000 2.351 217 D HA -0.199 nan 4.640 nan 0.000 0.216 217 D C 0.003 176.260 176.300 -0.071 0.000 0.968 217 D CA 2.798 56.762 54.000 -0.060 0.000 0.899 217 D CB -0.725 40.046 40.800 -0.048 0.000 0.907 217 D HN 0.527 8.864 8.370 -0.056 0.000 0.514 218 A N -2.522 120.238 122.820 -0.099 0.000 2.345 218 A HA 0.018 nan 4.320 nan 0.000 0.225 218 A C -0.551 176.959 177.584 -0.124 0.000 1.243 218 A CA -0.118 51.850 52.037 -0.116 0.000 0.875 218 A CB 0.481 19.383 19.000 -0.162 0.000 0.929 218 A HN -0.413 7.890 8.150 -0.112 -0.220 0.502 219 N N -4.284 114.350 118.700 -0.109 0.000 2.780 219 N HA -0.463 nan 4.740 nan 0.000 0.248 219 N C -1.654 173.787 175.510 -0.116 0.000 1.102 219 N CA 1.469 54.461 53.050 -0.097 0.000 0.697 219 N CB -2.254 36.189 38.487 -0.074 0.000 1.028 219 N HN 0.101 8.348 8.380 -0.098 0.074 0.554 220 N N -0.716 117.889 118.700 -0.158 0.000 2.319 220 N HA 0.190 nan 4.740 nan 0.000 0.305 220 N C -1.313 174.149 175.510 -0.081 0.000 1.103 220 N CA -0.802 52.148 53.050 -0.167 0.000 0.815 220 N CB 2.685 40.908 38.487 -0.441 0.000 1.288 220 N HN -0.689 7.813 8.380 -0.169 -0.223 0.493 221 E N 0.957 121.143 120.200 -0.023 0.000 2.366 221 E HA 0.145 nan 4.350 nan 0.000 0.266 221 E C -0.749 175.862 176.600 0.018 0.000 1.051 221 E CA -0.146 56.210 56.400 -0.073 0.000 0.884 221 E CB 0.666 30.279 29.700 -0.145 0.000 1.006 221 E HN 0.265 8.628 8.360 0.005 0.000 0.417 222 Q N -2.338 117.395 119.800 -0.110 0.000 2.435 222 Q HA 0.461 nan 4.340 nan 0.000 0.282 222 Q C -1.317 174.536 176.000 -0.245 0.000 1.020 222 Q CA -1.762 54.005 55.803 -0.060 0.000 0.820 222 Q CB 2.922 31.740 28.738 0.134 0.000 1.436 222 Q HN 0.792 8.949 8.270 -0.189 0.000 0.395 223 W N 0.645 121.904 121.300 -0.069 0.000 2.387 223 W HA 0.073 nan 4.660 nan 0.000 0.310 223 W C -0.697 175.967 176.519 0.240 0.000 1.181 223 W CA 0.082 57.407 57.345 -0.034 0.000 1.333 223 W CB 0.348 29.602 29.460 -0.343 0.000 1.286 223 W HN 0.735 9.034 8.180 0.198 0.000 0.455 224 D N 4.987 125.631 120.400 0.406 0.000 2.163 224 D HA 0.684 nan 4.640 nan 0.000 0.248 224 D C -1.032 175.449 176.300 0.301 0.000 1.035 224 D CA -0.813 53.399 54.000 0.353 0.000 0.872 224 D CB 2.787 43.665 40.800 0.130 0.000 1.183 224 D HN 0.543 9.061 8.370 0.247 0.000 0.445 225 S N 1.201 116.945 115.700 0.073 0.000 2.664 225 S HA 0.604 nan 4.470 nan 0.000 0.304 225 S C 1.141 175.596 174.600 -0.242 0.000 1.099 225 S CA -1.956 56.072 58.200 -0.286 0.000 1.003 225 S CB 2.794 65.502 63.200 -0.820 0.000 1.092 225 S HN 0.399 8.808 8.310 0.165 0.000 0.525 226 K N 2.427 122.673 120.400 -0.256 0.000 2.160 226 K HA -0.271 nan 4.320 nan 0.000 0.206 226 K C 1.204 177.638 176.600 -0.277 0.000 1.047 226 K CA 2.899 59.058 56.287 -0.215 0.000 0.930 226 K CB -0.334 32.056 32.500 -0.183 0.000 0.720 226 K HN 0.668 8.762 8.250 -0.259 0.000 0.450 227 S N -3.471 111.966 115.700 -0.438 0.000 2.603 227 S HA -0.041 nan 4.470 nan 0.000 0.229 227 S C 0.615 174.854 174.600 -0.601 0.000 0.972 227 S CA 0.542 58.390 58.200 -0.587 0.000 0.935 227 S CB 0.240 62.854 63.200 -0.976 0.000 0.769 227 S HN -0.262 7.904 8.310 -0.468 -0.137 0.536 228 G N -0.442 108.128 108.800 -0.383 0.000 2.175 228 G HA2 -0.340 nan 3.960 nan 0.000 0.244 228 G HA3 -0.340 nan 3.960 nan 0.000 0.244 228 G C -0.452 174.431 174.900 -0.028 0.000 0.982 228 G CA 0.306 45.290 45.100 -0.193 0.000 0.641 228 G HN -0.285 7.745 8.290 -0.306 0.076 0.527 229 Y N -0.619 119.683 120.300 0.003 0.000 2.295 229 Y HA 0.131 nan 4.550 nan 0.000 0.331 229 Y C -0.884 175.169 175.900 0.255 0.000 1.311 229 Y CA -2.418 55.746 58.100 0.107 0.000 1.430 229 Y CB 0.752 39.329 38.460 0.194 0.000 1.339 229 Y HN -0.890 7.021 8.280 -0.514 0.060 0.552 230 M N -2.203 117.647 119.600 0.417 0.000 2.575 230 M HA 0.713 nan 4.480 nan 0.000 0.284 230 M C -1.727 174.622 176.300 0.081 0.000 1.253 230 M CA -1.303 54.177 55.300 0.300 0.000 0.861 230 M CB 4.442 37.060 32.600 0.030 0.000 1.733 230 M HN 0.364 8.809 8.290 0.258 0.000 0.462 231 M N -1.243 118.352 119.600 -0.008 0.000 2.378 231 M HA 0.466 nan 4.480 nan 0.000 0.289 231 M C -1.713 174.662 176.300 0.124 0.000 1.136 231 M CA -1.394 53.894 55.300 -0.020 0.000 0.917 231 M CB 4.247 36.583 32.600 -0.441 0.000 1.669 231 M HN 0.839 9.197 8.290 0.113 0.000 0.461 232 L N 2.580 123.898 121.223 0.159 0.000 2.439 232 L HA 0.146 nan 4.340 nan 0.000 0.269 232 L C -0.891 176.083 176.870 0.173 0.000 1.179 232 L CA -1.297 53.554 54.840 0.017 0.000 0.828 232 L CB -1.003 41.023 42.059 -0.054 0.000 1.106 232 L HN 0.029 8.721 8.230 0.298 -0.283 0.467 233 P HA -0.337 nan 4.420 nan 0.000 0.217 233 P C 1.162 178.587 177.300 0.209 0.000 1.158 233 P CA 3.156 66.429 63.100 0.290 0.000 0.887 233 P CB -0.013 31.802 31.700 0.191 0.000 0.792 234 T N -5.351 109.268 114.554 0.107 0.000 2.708 234 T HA -0.334 nan 4.350 nan 0.000 0.266 234 T C 2.199 176.958 174.700 0.097 0.000 1.037 234 T CA 4.236 66.392 62.100 0.094 0.000 1.146 234 T CB -0.796 68.110 68.868 0.063 0.000 0.865 234 T HN 0.364 8.639 8.240 0.057 0.000 0.435 235 E N 2.102 122.356 120.200 0.091 0.000 2.299 235 E HA -0.250 nan 4.350 nan 0.000 0.193 235 E C 2.253 178.848 176.600 -0.009 0.000 0.998 235 E CA 1.822 58.258 56.400 0.060 0.000 0.851 235 E CB -1.117 28.671 29.700 0.147 0.000 0.795 235 E HN -0.378 8.045 8.360 0.105 0.000 0.492 236 Y N 4.027 124.230 120.300 -0.162 0.000 2.181 236 Y HA -0.427 nan 4.550 nan 0.000 0.288 236 Y C 1.318 177.061 175.900 -0.261 0.000 1.146 236 Y CA 3.109 60.974 58.100 -0.391 0.000 1.164 236 Y CB 0.266 38.315 38.460 -0.685 0.000 0.982 236 Y HN -0.040 8.329 8.280 0.147 0.000 0.515 237 S N -0.756 114.944 115.700 -0.001 0.000 2.528 237 S HA -0.374 nan 4.470 nan 0.000 0.244 237 S C 1.497 176.092 174.600 -0.009 0.000 0.982 237 S CA 3.189 61.390 58.200 0.002 0.000 0.953 237 S CB -0.961 62.316 63.200 0.129 0.000 0.754 237 S HN -0.264 8.127 8.310 0.135 0.000 0.529 238 L N -0.475 120.706 121.223 -0.070 0.000 2.549 238 L HA -0.222 nan 4.340 nan 0.000 0.229 238 L C 0.344 177.167 176.870 -0.079 0.000 1.158 238 L CA 1.853 56.668 54.840 -0.043 0.000 0.842 238 L CB -0.524 41.445 42.059 -0.150 0.000 0.952 238 L HN -0.623 7.376 8.230 -0.102 0.169 0.452 239 I N -8.269 112.153 120.570 -0.247 0.000 3.941 239 I HA 0.043 nan 4.170 nan 0.000 0.321 239 I C 1.022 177.029 176.117 -0.184 0.000 1.284 239 I CA 0.200 61.350 61.300 -0.250 0.000 1.226 239 I CB 0.035 37.788 38.000 -0.413 0.000 1.045 239 I HN -0.126 7.820 8.210 -0.395 0.027 0.420 240 Q N -0.395 119.313 119.800 -0.154 0.000 2.451 240 Q HA -0.124 nan 4.340 nan 0.000 0.206 240 Q C -0.142 175.855 176.000 -0.005 0.000 0.947 240 Q CA 1.132 56.899 55.803 -0.061 0.000 0.937 240 Q CB 0.521 29.247 28.738 -0.020 0.000 1.025 240 Q HN -0.617 7.425 8.270 -0.185 0.117 0.511 241 D N -0.276 120.139 120.400 0.025 0.000 2.303 241 D HA 0.405 nan 4.640 nan 0.000 0.236 241 D C -1.259 175.024 176.300 -0.027 0.000 1.068 241 D CA -3.296 50.705 54.000 0.001 0.000 0.830 241 D CB 2.429 43.229 40.800 0.001 0.000 1.109 241 D HN -0.688 7.651 8.370 0.041 0.055 0.496 242 P HA -0.243 nan 4.420 nan 0.000 0.216 242 P C 1.395 178.659 177.300 -0.060 0.000 1.153 242 P CA 2.281 65.350 63.100 -0.051 0.000 0.858 242 P CB 0.488 32.158 31.700 -0.049 0.000 0.789 243 K N -1.698 118.641 120.400 -0.102 0.000 2.001 243 K HA -0.245 nan 4.320 nan 0.000 0.208 243 K C 2.920 179.502 176.600 -0.029 0.000 1.048 243 K CA 2.972 59.196 56.287 -0.105 0.000 0.932 243 K CB -0.274 32.116 32.500 -0.183 0.000 0.715 243 K HN -0.637 7.639 8.250 -0.134 -0.107 0.437 244 Y N -1.257 119.010 120.300 -0.055 0.000 2.165 244 Y HA -0.294 nan 4.550 nan 0.000 0.286 244 Y C 2.336 178.180 175.900 -0.094 0.000 1.155 244 Y CA 1.156 59.217 58.100 -0.064 0.000 1.164 244 Y CB -0.515 37.922 38.460 -0.039 0.000 0.978 244 Y HN -0.641 7.804 8.280 -0.181 -0.274 0.513 245 L N -1.213 120.057 121.223 0.077 0.000 2.131 245 L HA -0.349 nan 4.340 nan 0.000 0.210 245 L C 1.480 178.314 176.870 -0.060 0.000 1.092 245 L CA 2.854 57.684 54.840 -0.017 0.000 0.759 245 L CB -0.500 41.535 42.059 -0.040 0.000 0.903 245 L HN 0.280 8.560 8.230 0.082 0.000 0.435 246 S N 0.048 115.711 115.700 -0.061 0.000 2.402 246 S HA -0.271 nan 4.470 nan 0.000 0.229 246 S C 2.069 176.571 174.600 -0.163 0.000 1.021 246 S CA 3.613 61.757 58.200 -0.095 0.000 0.974 246 S CB -0.599 62.553 63.200 -0.080 0.000 0.800 246 S HN -0.446 7.749 8.310 -0.039 0.091 0.484 247 I N 1.243 121.702 120.570 -0.186 0.000 2.333 247 I HA -0.318 nan 4.170 nan 0.000 0.246 247 I C 1.322 177.115 176.117 -0.540 0.000 1.106 247 I CA 3.383 64.449 61.300 -0.390 0.000 1.411 247 I CB -0.202 37.619 38.000 -0.297 0.000 1.082 247 I HN -0.920 7.133 8.210 -0.102 0.095 0.420 248 V N 1.050 120.785 119.914 -0.298 0.000 2.282 248 V HA -0.598 nan 4.120 nan 0.000 0.249 248 V C 1.903 177.850 176.094 -0.245 0.000 1.057 248 V CA 5.171 67.326 62.300 -0.242 0.000 1.032 248 V CB -1.218 30.584 31.823 -0.035 0.000 0.645 248 V HN 0.285 8.374 8.190 -0.168 0.000 0.447 249 K N -2.409 117.885 120.400 -0.176 0.000 2.147 249 K HA -0.394 nan 4.320 nan 0.000 0.205 249 K C 2.168 178.680 176.600 -0.147 0.000 1.049 249 K CA 3.625 59.837 56.287 -0.125 0.000 0.936 249 K CB -0.455 31.988 32.500 -0.095 0.000 0.722 249 K HN -0.113 8.043 8.250 -0.156 0.000 0.446 250 E N 0.093 120.149 120.200 -0.241 0.000 2.077 250 E HA -0.298 nan 4.350 nan 0.000 0.193 250 E C 2.638 179.173 176.600 -0.108 0.000 0.989 250 E CA 3.106 59.374 56.400 -0.221 0.000 0.800 250 E CB -0.040 29.441 29.700 -0.365 0.000 0.746 250 E HN -0.617 7.464 8.360 -0.295 0.102 0.452 251 Y N -2.335 117.786 120.300 -0.298 0.000 2.365 251 Y HA -0.159 nan 4.550 nan 0.000 0.293 251 Y C 1.687 177.443 175.900 -0.240 0.000 1.119 251 Y CA 0.346 58.216 58.100 -0.383 0.000 1.203 251 Y CB -0.468 37.365 38.460 -1.045 0.000 1.026 251 Y HN -0.328 7.645 8.280 -0.512 0.000 0.549 252 A N -1.152 121.644 122.820 -0.041 0.000 1.933 252 A HA -0.205 nan 4.320 nan 0.000 0.218 252 A C 1.123 178.727 177.584 0.032 0.000 1.175 252 A CA 2.291 54.360 52.037 0.053 0.000 0.628 252 A CB -0.146 18.878 19.000 0.040 0.000 0.814 252 A HN 0.059 8.120 8.150 -0.149 0.000 0.444 253 N N -3.901 114.805 118.700 0.009 0.000 2.376 253 N HA -0.078 nan 4.740 nan 0.000 0.177 253 N C -0.516 175.010 175.510 0.025 0.000 1.024 253 N CA 1.629 54.685 53.050 0.010 0.000 0.893 253 N CB 1.137 39.620 38.487 -0.007 0.000 0.980 253 N HN -0.462 7.908 8.380 -0.017 0.000 0.439 254 D N -0.620 119.814 120.400 0.056 0.000 2.358 254 D HA 0.311 nan 4.640 nan 0.000 0.253 254 D C -0.966 175.391 176.300 0.095 0.000 1.288 254 D CA -1.182 52.857 54.000 0.065 0.000 0.950 254 D CB 1.174 42.020 40.800 0.075 0.000 1.197 254 D HN -0.360 7.964 8.370 0.071 0.088 0.550 255 Q N 5.072 124.882 119.800 0.017 0.000 2.084 255 Q HA -0.404 nan 4.340 nan 0.000 0.202 255 Q C 1.233 177.127 176.000 -0.177 0.000 0.978 255 Q CA 3.833 59.599 55.803 -0.061 0.000 0.844 255 Q CB 0.193 28.793 28.738 -0.230 0.000 0.898 255 Q HN 0.568 8.835 8.270 -0.005 0.000 0.426 256 D N -1.304 119.013 120.400 -0.139 0.000 2.104 256 D HA -0.314 nan 4.640 nan 0.000 0.194 256 D C 2.071 178.407 176.300 0.060 0.000 0.994 256 D CA 3.337 57.297 54.000 -0.065 0.000 0.830 256 D CB -0.610 40.180 40.800 -0.018 0.000 0.959 256 D HN -0.186 8.180 8.370 -0.107 -0.059 0.452 257 K N 0.054 120.514 120.400 0.100 0.000 2.020 257 K HA -0.277 nan 4.320 nan 0.000 0.212 257 K C 1.962 178.665 176.600 0.172 0.000 1.050 257 K CA 2.354 58.744 56.287 0.172 0.000 0.929 257 K CB -0.361 32.281 32.500 0.236 0.000 0.714 257 K HN -0.836 7.702 8.250 0.081 -0.239 0.443 258 F N 0.701 120.608 119.950 -0.070 0.000 2.095 258 F HA -0.367 nan 4.527 nan 0.000 0.298 258 F C 1.804 177.653 175.800 0.082 0.000 1.104 258 F CA 2.513 60.266 58.000 -0.412 0.000 1.232 258 F CB -0.260 38.541 39.000 -0.333 0.000 0.987 258 F HN -0.382 8.067 8.300 0.248 0.000 0.475 259 F N -1.177 118.554 119.950 -0.366 0.000 2.134 259 F HA -0.390 nan 4.527 nan 0.000 0.299 259 F C 2.403 178.122 175.800 -0.135 0.000 1.097 259 F CA 1.502 59.307 58.000 -0.325 0.000 1.264 259 F CB -0.929 37.992 39.000 -0.131 0.000 1.001 259 F HN 0.253 8.657 8.300 0.174 0.000 0.479 260 K N 0.234 120.715 120.400 0.134 0.000 2.025 260 K HA -0.395 nan 4.320 nan 0.000 0.207 260 K C 1.971 178.610 176.600 0.065 0.000 1.049 260 K CA 3.786 60.127 56.287 0.089 0.000 0.933 260 K CB -0.148 32.410 32.500 0.097 0.000 0.714 260 K HN 0.051 8.398 8.250 0.163 0.000 0.438 261 D N -0.180 120.268 120.400 0.079 0.000 2.117 261 D HA -0.246 nan 4.640 nan 0.000 0.198 261 D C 2.265 178.594 176.300 0.048 0.000 0.982 261 D CA 3.351 57.406 54.000 0.092 0.000 0.828 261 D CB -0.415 40.500 40.800 0.192 0.000 0.967 261 D HN -0.165 8.260 8.370 0.091 0.000 0.464 262 F N 0.450 120.324 119.950 -0.127 0.000 2.126 262 F HA -0.383 nan 4.527 nan 0.000 0.299 262 F C 1.558 177.308 175.800 -0.084 0.000 1.096 262 F CA 3.399 61.309 58.000 -0.150 0.000 1.255 262 F CB 0.385 39.134 39.000 -0.419 0.000 0.997 262 F HN 0.251 8.453 8.300 0.021 0.110 0.479 263 S N -0.706 114.985 115.700 -0.015 0.000 2.348 263 S HA -0.480 nan 4.470 nan 0.000 0.221 263 S C 1.998 176.568 174.600 -0.050 0.000 1.033 263 S CA 3.923 62.109 58.200 -0.023 0.000 1.010 263 S CB -0.249 62.953 63.200 0.004 0.000 0.891 263 S HN -0.085 8.253 8.310 0.046 0.000 0.442 264 K N 0.865 121.243 120.400 -0.036 0.000 2.032 264 K HA -0.366 nan 4.320 nan 0.000 0.209 264 K C 2.246 178.815 176.600 -0.052 0.000 1.048 264 K CA 3.190 59.458 56.287 -0.032 0.000 0.927 264 K CB -0.043 32.455 32.500 -0.005 0.000 0.712 264 K HN -0.651 7.591 8.250 -0.014 0.000 0.441 265 A N -1.074 121.697 122.820 -0.082 0.000 1.969 265 A HA -0.139 nan 4.320 nan 0.000 0.218 265 A C 2.069 179.602 177.584 -0.085 0.000 1.169 265 A CA 2.854 54.842 52.037 -0.081 0.000 0.635 265 A CB -0.691 18.255 19.000 -0.089 0.000 0.810 265 A HN 0.053 8.150 8.150 -0.088 0.000 0.445 266 F N -0.243 119.452 119.950 -0.425 0.000 2.206 266 F HA -0.305 nan 4.527 nan 0.000 0.298 266 F C 1.393 177.114 175.800 -0.132 0.000 1.090 266 F CA 2.110 59.892 58.000 -0.362 0.000 1.323 266 F CB 0.456 39.062 39.000 -0.656 0.000 1.028 266 F HN 0.112 8.241 8.300 -0.286 0.000 0.492 267 E N 0.217 120.360 120.200 -0.095 0.000 2.047 267 E HA -0.500 nan 4.350 nan 0.000 0.191 267 E C 1.789 178.317 176.600 -0.121 0.000 0.987 267 E CA 3.440 59.768 56.400 -0.120 0.000 0.799 267 E CB -0.138 29.521 29.700 -0.068 0.000 0.752 267 E HN -0.317 8.025 8.360 -0.030 0.000 0.449 268 K N -0.646 119.704 120.400 -0.084 0.000 2.074 268 K HA -0.354 nan 4.320 nan 0.000 0.209 268 K C 2.405 178.950 176.600 -0.092 0.000 1.048 268 K CA 3.083 59.326 56.287 -0.074 0.000 0.926 268 K CB -0.099 32.381 32.500 -0.033 0.000 0.713 268 K HN -0.436 7.774 8.250 -0.068 0.000 0.444 269 L N -1.479 119.708 121.223 -0.060 0.000 2.046 269 L HA -0.272 nan 4.340 nan 0.000 0.208 269 L C 1.975 178.783 176.870 -0.102 0.000 1.077 269 L CA 2.979 57.811 54.840 -0.013 0.000 0.747 269 L CB -0.054 42.070 42.059 0.108 0.000 0.896 269 L HN -0.287 7.846 8.230 -0.048 0.068 0.432 270 L N -4.109 117.006 121.223 -0.180 0.000 2.395 270 L HA -0.240 nan 4.340 nan 0.000 0.218 270 L C 1.556 178.347 176.870 -0.132 0.000 1.130 270 L CA 2.136 56.876 54.840 -0.166 0.000 0.826 270 L CB 0.072 42.001 42.059 -0.216 0.000 0.941 270 L HN -0.205 7.807 8.230 -0.226 0.081 0.451 271 E N -3.446 116.669 120.200 -0.143 0.000 2.498 271 E HA 0.027 nan 4.350 nan 0.000 0.203 271 E C -0.223 176.216 176.600 -0.269 0.000 1.013 271 E CA -0.390 55.952 56.400 -0.097 0.000 0.927 271 E CB 0.765 30.487 29.700 0.037 0.000 1.012 271 E HN -0.325 7.815 8.360 -0.150 0.131 0.482 272 N N 1.086 119.507 118.700 -0.465 0.000 2.357 272 N HA -0.264 nan 4.740 nan 0.000 0.257 272 N C 0.193 174.955 175.510 -1.246 0.000 1.250 272 N CA 1.891 54.333 53.050 -1.012 0.000 0.862 272 N CB -0.259 37.406 38.487 -1.371 0.000 1.066 272 N HN -0.554 7.612 8.380 -0.357 0.000 0.468 273 G N -0.413 107.778 108.800 -1.016 0.000 2.175 273 G HA2 -0.354 nan 3.960 nan 0.000 0.244 273 G HA3 -0.354 nan 3.960 nan 0.000 0.244 273 G C -1.247 173.542 174.900 -0.185 0.000 0.982 273 G CA 0.494 45.397 45.100 -0.328 0.000 0.641 273 G HN 0.289 8.066 8.290 -0.855 0.000 0.527 274 I N 0.512 120.885 120.570 -0.328 0.000 2.378 274 I HA 0.298 nan 4.170 nan 0.000 0.291 274 I C -1.070 174.718 176.117 -0.549 0.000 0.992 274 I CA -1.413 59.608 61.300 -0.465 0.000 1.154 274 I CB 1.042 38.704 38.000 -0.563 0.000 1.315 274 I HN -0.582 7.344 8.210 -0.365 0.065 0.448 275 T N 8.707 122.960 114.554 -0.503 0.000 2.744 275 T HA 0.333 nan 4.350 nan 0.000 0.291 275 T C -1.135 173.253 174.700 -0.521 0.000 0.957 275 T CA -0.383 61.487 62.100 -0.384 0.000 1.002 275 T CB 0.542 69.282 68.868 -0.214 0.000 0.919 275 T HN 0.647 8.607 8.240 -0.467 0.000 0.468 276 F N 6.894 126.799 119.950 -0.075 0.000 2.334 276 F HA 0.322 nan 4.527 nan 0.000 0.367 276 F C -1.088 174.674 175.800 -0.063 0.000 1.115 276 F CA -3.978 53.974 58.000 -0.079 0.000 1.116 276 F CB 0.082 39.012 39.000 -0.116 0.000 1.230 276 F HN 0.205 8.460 8.300 -0.076 0.000 0.484 277 P HA -0.020 nan 4.420 nan 0.000 0.266 277 P C 0.455 177.784 177.300 0.048 0.000 1.195 277 P CA -0.559 62.569 63.100 0.047 0.000 0.768 277 P CB 0.748 32.467 31.700 0.032 0.000 0.838 278 K N 2.918 123.332 120.400 0.024 0.000 2.144 278 K HA -0.291 nan 4.320 nan 0.000 0.209 278 K C 0.329 176.929 176.600 0.000 0.000 1.047 278 K CA 2.602 58.894 56.287 0.008 0.000 0.927 278 K CB -0.386 32.116 32.500 0.003 0.000 0.716 278 K HN 0.426 8.687 8.250 0.019 0.000 0.454 279 D N -4.592 115.813 120.400 0.008 0.000 2.347 279 D HA -0.095 nan 4.640 nan 0.000 0.213 279 D C 0.211 176.513 176.300 0.004 0.000 0.985 279 D CA -0.585 53.419 54.000 0.006 0.000 0.879 279 D CB -0.872 39.936 40.800 0.014 0.000 0.919 279 D HN -0.230 8.133 8.370 0.014 0.015 0.526 280 A N 2.366 125.192 122.820 0.011 0.000 2.586 280 A HA -0.095 nan 4.320 nan 0.000 0.231 280 A C -1.212 176.328 177.584 -0.074 0.000 1.055 280 A CA -0.668 51.368 52.037 -0.003 0.000 0.756 280 A CB -0.186 18.841 19.000 0.045 0.000 0.988 280 A HN -0.371 7.622 8.150 0.024 0.171 0.509 281 P HA -0.030 nan 4.420 nan 0.000 0.266 281 P C -1.436 175.655 177.300 -0.348 0.000 1.195 281 P CA -0.148 62.846 63.100 -0.175 0.000 0.768 281 P CB 0.557 32.179 31.700 -0.131 0.000 0.838 282 S N 3.351 118.873 115.700 -0.296 0.000 2.563 282 S HA 0.040 nan 4.470 nan 0.000 0.269 282 S C -1.973 172.307 174.600 -0.534 0.000 1.364 282 S CA -0.203 57.795 58.200 -0.336 0.000 1.010 282 S CB -0.564 62.510 63.200 -0.211 0.000 0.877 282 S HN -0.031 8.167 8.310 -0.187 0.000 0.549 283 P HA -0.114 nan 4.420 nan 0.000 0.261 283 P C -1.343 175.777 177.300 -0.300 0.000 1.183 283 P CA 0.514 63.346 63.100 -0.446 0.000 0.761 283 P CB 0.318 31.836 31.700 -0.303 0.000 0.785 284 F N 5.137 124.954 119.950 -0.222 0.000 2.438 284 F HA 0.024 nan 4.527 nan 0.000 0.356 284 F C -0.203 175.341 175.800 -0.427 0.000 1.099 284 F CA -1.116 56.667 58.000 -0.362 0.000 1.185 284 F CB 0.577 39.283 39.000 -0.489 0.000 1.115 284 F HN 0.577 8.624 8.300 -0.421 0.000 0.526 285 I N 4.465 124.934 120.570 -0.169 0.000 2.310 285 I HA 0.088 nan 4.170 nan 0.000 0.287 285 I C -0.780 175.276 176.117 -0.102 0.000 1.073 285 I CA -1.714 59.520 61.300 -0.111 0.000 1.216 285 I CB -1.055 36.907 38.000 -0.062 0.000 1.415 285 I HN 0.588 8.699 8.210 -0.165 0.000 0.480 286 F N 7.154 127.158 119.950 0.091 0.000 2.538 286 F HA -0.131 nan 4.527 nan 0.000 0.371 286 F C -0.042 175.565 175.800 -0.322 0.000 1.087 286 F CA -0.059 57.842 58.000 -0.165 0.000 1.250 286 F CB 0.057 38.755 39.000 -0.503 0.000 1.110 286 F HN 0.172 8.456 8.300 -0.026 0.000 0.570 287 K N 5.026 125.384 120.400 -0.070 0.000 2.382 287 K HA -0.036 nan 4.320 nan 0.000 0.275 287 K C 0.007 176.462 176.600 -0.241 0.000 1.009 287 K CA 0.738 56.960 56.287 -0.109 0.000 0.970 287 K CB 0.382 32.869 32.500 -0.021 0.000 0.934 287 K HN -0.036 8.267 8.250 0.088 0.000 0.479 288 T N -1.754 112.783 114.554 -0.029 0.000 2.868 288 T HA 0.210 nan 4.350 nan 0.000 0.292 288 T C 1.604 176.383 174.700 0.131 0.000 1.028 288 T CA -1.191 60.991 62.100 0.136 0.000 1.059 288 T CB 1.247 70.202 68.868 0.145 0.000 0.991 288 T HN 0.095 8.672 8.240 0.007 -0.333 0.531 289 L N 1.419 122.756 121.223 0.189 0.000 2.034 289 L HA -0.508 nan 4.340 nan 0.000 0.217 289 L C 2.055 178.972 176.870 0.079 0.000 1.077 289 L CA 4.091 59.002 54.840 0.117 0.000 0.769 289 L CB -0.702 41.419 42.059 0.104 0.000 0.890 289 L HN -0.033 8.557 8.230 0.292 -0.185 0.435 290 E N -0.912 119.336 120.200 0.079 0.000 2.038 290 E HA -0.397 nan 4.350 nan 0.000 0.195 290 E C 2.841 179.472 176.600 0.053 0.000 1.000 290 E CA 3.113 59.550 56.400 0.063 0.000 0.803 290 E CB -0.531 29.208 29.700 0.066 0.000 0.750 290 E HN 0.082 8.499 8.360 0.094 0.000 0.448 291 E N -0.465 119.767 120.200 0.053 0.000 2.160 291 E HA -0.268 nan 4.350 nan 0.000 0.195 291 E C 2.131 178.753 176.600 0.037 0.000 0.991 291 E CA 2.393 58.818 56.400 0.041 0.000 0.810 291 E CB -0.022 29.700 29.700 0.036 0.000 0.742 291 E HN -0.583 7.814 8.360 0.062 0.000 0.466 292 Q N -3.551 116.273 119.800 0.040 0.000 2.403 292 Q HA 0.022 nan 4.340 nan 0.000 0.203 292 Q C 0.303 176.324 176.000 0.035 0.000 0.932 292 Q CA -0.077 55.747 55.803 0.036 0.000 0.945 292 Q CB 0.479 29.238 28.738 0.035 0.000 1.045 292 Q HN -0.446 7.736 8.270 0.047 0.116 0.511 293 G N -1.379 107.443 108.800 0.038 0.000 2.176 293 G HA2 -0.384 nan 3.960 nan 0.000 0.252 293 G HA3 -0.384 nan 3.960 nan 0.000 0.252 293 G C -0.934 173.987 174.900 0.035 0.000 1.024 293 G CA 0.633 45.754 45.100 0.035 0.000 0.755 293 G HN -0.309 7.811 8.290 0.041 0.195 0.507 294 L N 0.000 121.248 121.223 0.041 0.000 2.949 294 L HA 0.000 nan 4.340 nan 0.000 0.249 294 L CA 0.000 54.864 54.840 0.040 0.000 0.813 294 L CB 0.000 42.085 42.059 0.043 0.000 0.961 294 L HN 0.000 8.147 8.230 0.047 0.112 0.502