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 2xl2_1_A DATA FIRST_RESID 31 DATA SEQUENCE VKPNYALKFT LAGHTKAVSS VKFSPNGEWL ASSSADKLIK IWGAYDGKFE DATA SEQUENCE KTISGHKLGI SDVAWSSDSN LLVSASDDKT LKIWDVSSGK CLKTLKGHSN DATA SEQUENCE YVFCCNFNPQ SNLIVSGSFD ESVRIWDVKT GKCLKTLPAH SDPVSAVHFN DATA SEQUENCE RDGSLIVSSS YDGLCRIWDT ASGQCLKTLI DDDNPPVSFV KFSPNGKYIL DATA SEQUENCE AATLDNTLKL WDYSKGKCLK TYTGHKNEKY CIFANFSVTG GKWIVSGSED DATA SEQUENCE NLVYIWNLQT KEIVQKLQGH TDVVISTACH PTENIIASAA LENDKTIKLW DATA SEQUENCE KSDC 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.283 176.094 0.314 0.000 1.182 31 V CA 0.000 62.443 62.300 0.237 0.000 1.235 31 V CB 0.000 31.903 31.823 0.133 0.000 1.184 32 K N 1.843 122.333 120.400 0.150 0.000 2.426 32 K HA 0.661 4.887 4.320 -0.157 0.000 0.251 32 K C -2.941 173.534 176.600 -0.209 0.000 0.941 32 K CA -1.713 54.520 56.287 -0.092 0.000 0.808 32 K CB 2.439 34.880 32.500 -0.097 0.000 1.265 32 K HN 0.139 nan 8.250 nan 0.000 0.432 33 P HA 0.215 nan 4.420 nan 0.000 0.281 33 P C -1.031 176.089 177.300 -0.300 0.000 1.264 33 P CA -0.684 62.157 63.100 -0.432 0.000 0.824 33 P CB 0.480 31.782 31.700 -0.664 0.000 1.092 34 N N 0.144 118.674 118.700 -0.283 0.000 2.679 34 N HA 0.097 4.743 4.740 -0.157 0.000 0.302 34 N C -1.148 174.270 175.510 -0.154 0.000 1.941 34 N CA -0.540 52.403 53.050 -0.178 0.000 0.875 34 N CB -0.779 37.632 38.487 -0.127 0.000 1.278 34 N HN 0.201 nan 8.380 nan 0.000 0.490 35 Y N 1.302 121.538 120.300 -0.107 0.000 2.620 35 Y HA 0.327 4.789 4.550 -0.148 0.000 0.330 35 Y C 1.003 176.938 175.900 0.058 0.000 1.186 35 Y CA 0.272 58.361 58.100 -0.018 0.000 1.467 35 Y CB 0.627 39.037 38.460 -0.085 0.000 1.262 35 Y HN 0.481 nan 8.280 nan 0.000 0.550 36 A N 3.628 126.632 122.820 0.306 0.000 2.454 36 A HA 0.587 4.813 4.320 -0.157 0.000 0.302 36 A C -1.470 176.323 177.584 0.347 0.000 1.079 36 A CA -0.951 51.264 52.037 0.298 0.000 0.731 36 A CB 1.106 20.168 19.000 0.104 0.000 1.299 36 A HN 0.619 nan 8.150 nan 0.000 0.413 37 L N 1.144 122.510 121.223 0.238 0.000 2.540 37 L HA 0.218 4.464 4.340 -0.157 0.000 0.276 37 L C 0.730 177.421 176.870 -0.300 0.000 1.212 37 L CA 0.971 55.611 54.840 -0.333 0.000 0.893 37 L CB 0.070 41.809 42.059 -0.533 0.000 1.138 37 L HN 0.755 nan 8.230 nan 0.000 0.491 38 K N 4.330 124.493 120.400 -0.396 0.000 2.403 38 K HA 0.299 4.525 4.320 -0.157 0.000 0.199 38 K C -0.530 175.484 176.600 -0.976 0.000 1.199 38 K CA 0.663 56.595 56.287 -0.593 0.000 0.924 38 K CB 0.407 32.651 32.500 -0.427 0.000 1.137 38 K HN 0.423 nan 8.250 nan 0.000 0.510 39 F N 0.352 120.158 119.950 -0.239 0.000 2.591 39 F HA 0.347 4.778 4.527 -0.161 0.000 0.309 39 F C -0.364 175.261 175.800 -0.293 0.000 1.098 39 F CA -0.778 57.100 58.000 -0.204 0.000 0.937 39 F CB 2.228 41.157 39.000 -0.120 0.000 1.250 39 F HN -0.388 nan 8.300 nan 0.000 0.447 40 T N 4.252 118.781 114.554 -0.042 0.000 2.786 40 T HA 0.613 4.869 4.350 -0.157 0.000 0.283 40 T C -0.655 173.976 174.700 -0.115 0.000 0.992 40 T CA -0.592 61.423 62.100 -0.142 0.000 0.954 40 T CB 0.699 69.469 68.868 -0.163 0.000 0.934 40 T HN 0.326 nan 8.240 nan 0.000 0.440 41 L N 2.763 123.837 121.223 -0.249 0.000 2.265 41 L HA 0.802 5.048 4.340 -0.157 0.000 0.289 41 L C 0.228 176.931 176.870 -0.278 0.000 1.033 41 L CA -1.049 53.543 54.840 -0.414 0.000 0.814 41 L CB 0.983 42.364 42.059 -1.130 0.000 1.203 41 L HN 0.637 nan 8.230 nan 0.000 0.423 42 A N 1.862 124.663 122.820 -0.030 0.000 2.337 42 A HA 0.906 5.132 4.320 -0.157 0.000 0.329 42 A C 0.565 178.265 177.584 0.194 0.000 1.146 42 A CA 0.350 52.426 52.037 0.065 0.000 0.800 42 A CB 1.721 20.739 19.000 0.030 0.000 1.220 42 A HN 0.903 nan 8.150 nan 0.000 0.472 43 G N 0.134 109.016 108.800 0.137 0.000 4.081 43 G HA2 0.058 3.923 3.960 -0.157 0.000 0.192 43 G HA3 0.058 3.923 3.960 -0.157 0.000 0.192 43 G C 0.063 174.922 174.900 -0.068 0.000 0.917 43 G CA -0.371 44.718 45.100 -0.018 0.000 0.915 43 G HN 0.736 nan 8.290 nan 0.000 0.330 44 H N 1.916 121.053 119.070 0.112 0.000 2.848 44 H HA 0.293 4.766 4.556 -0.139 0.000 0.341 44 H C 1.297 176.640 175.328 0.024 0.000 1.060 44 H CA 1.402 57.487 56.048 0.062 0.000 1.444 44 H CB 1.519 31.332 29.762 0.085 0.000 1.446 44 H HN 0.335 nan 8.280 nan 0.000 0.583 45 T N 0.270 114.907 114.554 0.139 0.000 3.069 45 T HA 0.273 4.529 4.350 -0.157 0.000 0.252 45 T C 0.493 175.226 174.700 0.055 0.000 1.053 45 T CA -0.195 61.946 62.100 0.067 0.000 0.964 45 T CB 0.764 69.652 68.868 0.033 0.000 1.005 45 T HN 0.405 nan 8.240 nan 0.000 0.532 46 K N 0.219 120.659 120.400 0.066 0.000 2.507 46 K HA 0.710 4.936 4.320 -0.157 0.000 0.284 46 K C -0.871 175.725 176.600 -0.007 0.000 1.038 46 K CA -1.174 55.126 56.287 0.021 0.000 0.903 46 K CB 1.492 33.998 32.500 0.009 0.000 1.531 46 K HN 0.067 nan 8.250 nan 0.000 0.430 47 A N 1.136 123.931 122.820 -0.040 0.000 2.598 47 A HA 0.093 4.318 4.320 -0.157 0.000 0.239 47 A C 0.247 177.756 177.584 -0.125 0.000 1.032 47 A CA 0.082 52.071 52.037 -0.080 0.000 0.760 47 A CB -0.335 18.606 19.000 -0.097 0.000 0.946 47 A HN 0.351 nan 8.150 nan 0.000 0.512 48 V N 2.902 122.728 119.914 -0.146 0.000 2.881 48 V HA 0.337 4.362 4.120 -0.157 0.000 0.303 48 V C 1.447 177.438 176.094 -0.172 0.000 1.070 48 V CA 0.773 62.942 62.300 -0.218 0.000 1.074 48 V CB 1.498 33.217 31.823 -0.173 0.000 1.012 48 V HN 1.311 nan 8.190 nan 0.000 0.482 49 S N 0.209 115.811 115.700 -0.163 0.000 2.670 49 S HA 0.261 4.637 4.470 -0.157 0.000 0.241 49 S C 0.457 175.012 174.600 -0.075 0.000 1.077 49 S CA 0.406 58.544 58.200 -0.104 0.000 0.899 49 S CB 0.555 63.708 63.200 -0.077 0.000 0.835 49 S HN 1.225 nan 8.310 nan 0.000 0.481 50 S N 0.498 116.144 115.700 -0.089 0.000 2.552 50 S HA 0.670 5.046 4.470 -0.157 0.000 0.272 50 S C -1.237 173.307 174.600 -0.094 0.000 1.150 50 S CA -0.223 57.921 58.200 -0.093 0.000 0.849 50 S CB 1.289 64.441 63.200 -0.079 0.000 1.113 50 S HN 1.266 nan 8.310 nan 0.000 0.458 51 V N -0.202 119.634 119.914 -0.131 0.000 2.876 51 V HA 0.919 4.944 4.120 -0.157 0.000 0.312 51 V C -1.263 174.748 176.094 -0.139 0.000 1.085 51 V CA -0.799 61.434 62.300 -0.112 0.000 0.945 51 V CB 1.857 33.594 31.823 -0.144 0.000 1.017 51 V HN 0.979 nan 8.190 nan 0.000 0.428 52 K N 2.804 123.181 120.400 -0.038 0.000 2.535 52 K HA 0.552 4.778 4.320 -0.157 0.000 0.251 52 K C -1.716 174.984 176.600 0.166 0.000 0.942 52 K CA -0.252 56.096 56.287 0.101 0.000 0.798 52 K CB 2.497 35.163 32.500 0.278 0.000 1.267 52 K HN 0.685 nan 8.250 nan 0.000 0.434 53 F N 1.710 121.757 119.950 0.161 0.000 2.410 53 F HA 0.110 4.546 4.527 -0.150 0.000 0.348 53 F C 1.445 177.046 175.800 -0.330 0.000 1.106 53 F CA -0.023 57.974 58.000 -0.004 0.000 1.163 53 F CB 0.981 39.950 39.000 -0.053 0.000 1.129 53 F HN 0.411 nan 8.300 nan 0.000 0.516 54 S N 3.981 119.280 115.700 -0.667 0.000 2.568 54 S HA 0.111 4.487 4.470 -0.157 0.000 0.282 54 S C -1.941 172.315 174.600 -0.573 0.000 1.338 54 S CA -1.005 56.293 58.200 -1.503 0.000 1.045 54 S CB 0.970 63.068 63.200 -1.838 0.000 0.873 54 S HN 0.398 nan 8.310 nan 0.000 0.516 55 P HA -0.140 nan 4.420 nan 0.000 0.216 55 P C 1.048 178.240 177.300 -0.180 0.000 1.150 55 P CA 1.435 64.432 63.100 -0.170 0.000 0.837 55 P CB -0.269 31.392 31.700 -0.066 0.000 0.786 56 N N -0.839 117.751 118.700 -0.182 0.000 2.571 56 N HA -0.014 4.632 4.740 -0.157 0.000 0.189 56 N C 1.313 176.731 175.510 -0.153 0.000 1.154 56 N CA 1.188 54.164 53.050 -0.124 0.000 0.907 56 N CB -1.408 37.041 38.487 -0.063 0.000 0.977 56 N HN 0.195 nan 8.380 nan 0.000 0.449 57 G N -0.379 108.265 108.800 -0.260 0.000 2.189 57 G HA2 -0.343 3.522 3.960 -0.157 0.000 0.267 57 G HA3 -0.343 3.522 3.960 -0.157 0.000 0.267 57 G C 0.906 175.717 174.900 -0.148 0.000 0.975 57 G CA 0.570 45.481 45.100 -0.315 0.000 0.644 57 G HN 0.414 nan 8.290 nan 0.000 0.537 58 E N -0.951 119.071 120.200 -0.298 0.000 2.112 58 E HA 0.040 4.296 4.350 -0.157 0.000 0.190 58 E C 0.816 176.928 176.600 -0.814 0.000 0.979 58 E CA 0.900 56.920 56.400 -0.633 0.000 0.814 58 E CB 0.102 29.212 29.700 -0.983 0.000 0.762 58 E HN 0.744 nan 8.360 nan 0.000 0.460 59 W N 0.133 121.398 121.300 -0.058 0.000 2.781 59 W HA 0.496 5.059 4.660 -0.161 0.000 0.345 59 W C -0.621 175.971 176.519 0.121 0.000 1.085 59 W CA -1.002 56.372 57.345 0.049 0.000 1.198 59 W CB 0.830 30.358 29.460 0.112 0.000 1.423 59 W HN -0.200 nan 8.180 nan 0.000 0.532 60 L N 2.663 124.171 121.223 0.475 0.000 2.313 60 L HA 0.848 5.094 4.340 -0.157 0.000 0.283 60 L C -0.327 176.866 176.870 0.538 0.000 1.013 60 L CA -0.620 54.397 54.840 0.296 0.000 0.816 60 L CB 0.976 43.032 42.059 -0.005 0.000 1.236 60 L HN 0.532 nan 8.230 nan 0.000 0.419 61 A N 3.281 126.424 122.820 0.538 0.000 2.325 61 A HA 0.867 5.092 4.320 -0.157 0.000 0.333 61 A C -0.587 177.137 177.584 0.233 0.000 1.155 61 A CA -0.047 52.188 52.037 0.329 0.000 0.814 61 A CB 1.093 20.099 19.000 0.010 0.000 1.206 61 A HN 0.846 nan 8.150 nan 0.000 0.482 62 S N 0.650 116.503 115.700 0.256 0.000 2.549 62 S HA 0.802 5.178 4.470 -0.157 0.000 0.280 62 S C -0.455 174.232 174.600 0.145 0.000 1.109 62 S CA 0.019 58.357 58.200 0.230 0.000 0.905 62 S CB 1.511 64.994 63.200 0.471 0.000 1.081 62 S HN 1.822 nan 8.310 nan 0.000 0.477 63 S N 0.990 116.685 115.700 -0.008 0.000 2.566 63 S HA 0.879 5.254 4.470 -0.157 0.000 0.298 63 S C -0.452 174.004 174.600 -0.241 0.000 1.083 63 S CA -0.590 57.571 58.200 -0.066 0.000 0.978 63 S CB 1.596 64.772 63.200 -0.039 0.000 1.073 63 S HN 1.373 nan 8.310 nan 0.000 0.491 64 S N 0.241 115.804 115.700 -0.228 0.000 2.618 64 S HA 0.673 5.049 4.470 -0.157 0.000 0.277 64 S C 0.842 175.376 174.600 -0.110 0.000 1.138 64 S CA -0.227 57.800 58.200 -0.288 0.000 0.844 64 S CB 1.118 64.005 63.200 -0.521 0.000 1.127 64 S HN 1.539 nan 8.310 nan 0.000 0.474 65 A N 1.462 124.227 122.820 -0.091 0.000 2.178 65 A HA -0.029 4.197 4.320 -0.157 0.000 0.218 65 A C 1.247 178.825 177.584 -0.011 0.000 1.157 65 A CA 1.835 53.844 52.037 -0.046 0.000 0.689 65 A CB -0.883 18.089 19.000 -0.047 0.000 0.787 65 A HN 0.904 nan 8.150 nan 0.000 0.465 66 D N -1.145 119.263 120.400 0.013 0.000 2.323 66 D HA -0.013 4.533 4.640 -0.157 0.000 0.239 66 D C 0.598 176.935 176.300 0.062 0.000 1.129 66 D CA 0.385 54.416 54.000 0.052 0.000 0.865 66 D CB -0.444 40.417 40.800 0.101 0.000 0.913 66 D HN 0.500 nan 8.370 nan 0.000 0.517 67 K N -1.522 118.907 120.400 0.049 0.000 3.547 67 K HA -0.175 4.051 4.320 -0.157 0.000 0.309 67 K C -0.143 176.513 176.600 0.093 0.000 1.324 67 K CA 0.726 57.057 56.287 0.073 0.000 0.988 67 K CB -1.805 30.744 32.500 0.082 0.000 1.261 67 K HN 0.319 nan 8.250 nan 0.000 0.444 68 L N 1.320 122.598 121.223 0.091 0.000 2.334 68 L HA 0.565 4.811 4.340 -0.157 0.000 0.272 68 L C 0.513 177.433 176.870 0.083 0.000 1.020 68 L CA -1.096 53.785 54.840 0.069 0.000 0.812 68 L CB 1.240 43.342 42.059 0.071 0.000 1.264 68 L HN -0.017 nan 8.230 nan 0.000 0.439 69 I N 1.640 122.173 120.570 -0.063 0.000 2.437 69 I HA 0.372 4.448 4.170 -0.157 0.000 0.298 69 I C -0.267 175.797 176.117 -0.088 0.000 0.984 69 I CA -0.539 60.712 61.300 -0.082 0.000 1.214 69 I CB 1.639 39.445 38.000 -0.323 0.000 1.365 69 I HN 0.513 nan 8.210 nan 0.000 0.469 70 K N 5.732 126.137 120.400 0.007 0.000 2.371 70 K HA 0.625 4.851 4.320 -0.157 0.000 0.251 70 K C -1.372 175.099 176.600 -0.215 0.000 0.934 70 K CA -0.791 55.393 56.287 -0.172 0.000 0.798 70 K CB 2.549 34.866 32.500 -0.304 0.000 1.204 70 K HN 0.312 nan 8.250 nan 0.000 0.427 71 I N 2.112 122.425 120.570 -0.430 0.000 2.404 71 I HA 0.423 4.498 4.170 -0.157 0.000 0.293 71 I C -0.996 174.919 176.117 -0.337 0.000 0.992 71 I CA -0.783 60.369 61.300 -0.247 0.000 1.149 71 I CB 0.784 38.589 38.000 -0.326 0.000 1.315 71 I HN 0.585 nan 8.210 nan 0.000 0.446 72 W N 2.978 124.382 121.300 0.173 0.000 2.950 72 W HA 0.664 5.230 4.660 -0.156 0.000 0.340 72 W C 0.465 177.176 176.519 0.321 0.000 1.139 72 W CA -1.103 56.360 57.345 0.197 0.000 1.188 72 W CB 1.087 30.637 29.460 0.151 0.000 1.426 72 W HN 0.653 nan 8.180 nan 0.000 0.531 73 G N 0.621 109.701 108.800 0.466 0.000 2.343 73 G HA2 0.384 4.250 3.960 -0.157 0.000 0.254 73 G HA3 0.384 4.250 3.960 -0.157 0.000 0.254 73 G C 0.758 175.706 174.900 0.079 0.000 1.277 73 G CA 0.132 45.365 45.100 0.222 0.000 0.909 73 G HN 0.828 nan 8.290 nan 0.000 0.502 74 A N 2.553 125.325 122.820 -0.079 0.000 2.067 74 A HA 0.040 4.266 4.320 -0.157 0.000 0.219 74 A C 1.556 178.965 177.584 -0.291 0.000 1.158 74 A CA 1.098 53.072 52.037 -0.105 0.000 0.661 74 A CB -0.174 18.714 19.000 -0.187 0.000 0.801 74 A HN 0.750 nan 8.150 nan 0.000 0.452 75 Y N -0.553 119.719 120.300 -0.047 0.000 2.535 75 Y HA 0.118 4.576 4.550 -0.153 0.000 0.266 75 Y C 1.203 176.971 175.900 -0.219 0.000 1.088 75 Y CA 0.375 58.417 58.100 -0.096 0.000 1.285 75 Y CB 0.302 38.693 38.460 -0.115 0.000 1.166 75 Y HN 0.496 nan 8.280 nan 0.000 0.525 76 D N -2.246 118.016 120.400 -0.231 0.000 2.469 76 D HA 0.208 4.754 4.640 -0.157 0.000 0.213 76 D C 1.715 177.499 176.300 -0.861 0.000 1.135 76 D CA 0.405 54.002 54.000 -0.671 0.000 0.834 76 D CB -0.048 40.591 40.800 -0.268 0.000 1.009 76 D HN 0.168 nan 8.370 nan 0.000 0.507 77 G N 1.340 109.866 108.800 -0.456 0.000 2.244 77 G HA2 -0.411 3.455 3.960 -0.157 0.000 0.274 77 G HA3 -0.411 3.455 3.960 -0.157 0.000 0.274 77 G C 0.234 175.185 174.900 0.084 0.000 1.002 77 G CA 0.682 45.666 45.100 -0.194 0.000 0.740 77 G HN 0.648 nan 8.290 nan 0.000 0.516 78 K N 0.039 120.493 120.400 0.091 0.000 2.349 78 K HA 0.436 4.662 4.320 -0.157 0.000 0.288 78 K C 0.450 177.258 176.600 0.346 0.000 1.058 78 K CA -1.032 55.375 56.287 0.201 0.000 0.953 78 K CB 0.038 32.597 32.500 0.099 0.000 0.997 78 K HN 0.110 nan 8.250 nan 0.000 0.477 79 F N 4.058 124.148 119.950 0.233 0.000 2.608 79 F HA -0.024 4.407 4.527 -0.160 0.000 0.380 79 F C 0.931 176.679 175.800 -0.086 0.000 1.083 79 F CA 0.376 58.354 58.000 -0.036 0.000 1.266 79 F CB 0.950 39.831 39.000 -0.198 0.000 1.076 79 F HN 0.813 nan 8.300 nan 0.000 0.574 80 E N 4.417 123.999 120.200 -1.031 0.000 2.101 80 E HA 0.201 4.457 4.350 -0.157 0.000 0.194 80 E C -0.639 175.224 176.600 -1.227 0.000 0.950 80 E CA 0.967 56.880 56.400 -0.812 0.000 0.917 80 E CB 0.208 29.631 29.700 -0.463 0.000 0.963 80 E HN 0.660 nan 8.360 nan 0.000 0.476 81 K N -1.858 117.776 120.400 -1.277 0.000 2.548 81 K HA 0.595 4.821 4.320 -0.157 0.000 0.282 81 K C -1.287 175.032 176.600 -0.467 0.000 1.006 81 K CA -0.881 54.903 56.287 -0.838 0.000 0.892 81 K CB 1.583 33.796 32.500 -0.477 0.000 1.499 81 K HN -0.114 nan 8.250 nan 0.000 0.433 82 T N 1.414 115.882 114.554 -0.143 0.000 2.823 82 T HA 0.517 4.773 4.350 -0.157 0.000 0.279 82 T C -0.499 174.081 174.700 -0.201 0.000 0.998 82 T CA -0.674 61.365 62.100 -0.101 0.000 0.994 82 T CB 0.436 69.295 68.868 -0.015 0.000 0.960 82 T HN 0.386 nan 8.240 nan 0.000 0.448 83 I N 3.309 123.706 120.570 -0.287 0.000 2.436 83 I HA 0.483 4.559 4.170 -0.157 0.000 0.289 83 I C 0.203 176.055 176.117 -0.441 0.000 1.010 83 I CA -0.568 60.474 61.300 -0.430 0.000 1.098 83 I CB 1.740 39.322 38.000 -0.696 0.000 1.266 83 I HN 0.702 nan 8.210 nan 0.000 0.434 84 S N 2.977 118.493 115.700 -0.307 0.000 2.661 84 S HA 0.941 5.317 4.470 -0.157 0.000 0.285 84 S C 0.116 174.771 174.600 0.091 0.000 1.138 84 S CA 0.025 58.155 58.200 -0.116 0.000 0.855 84 S CB 2.494 65.670 63.200 -0.039 0.000 1.136 84 S HN 0.977 nan 8.310 nan 0.000 0.484 85 G N -0.250 108.648 108.800 0.163 0.000 3.505 85 G HA2 -0.015 3.851 3.960 -0.157 0.000 0.210 85 G HA3 -0.015 3.851 3.960 -0.157 0.000 0.210 85 G C -0.177 174.800 174.900 0.129 0.000 1.047 85 G CA -0.556 44.666 45.100 0.203 0.000 0.884 85 G HN 0.801 nan 8.290 nan 0.000 0.434 86 H N 1.449 120.660 119.070 0.234 0.000 2.948 86 H HA 0.245 4.710 4.556 -0.152 0.000 0.351 86 H C 1.153 176.532 175.328 0.085 0.000 1.079 86 H CA 0.903 57.038 56.048 0.145 0.000 1.407 86 H CB 1.223 31.074 29.762 0.149 0.000 1.373 86 H HN 0.332 nan 8.280 nan 0.000 0.605 87 K N 1.967 122.501 120.400 0.223 0.000 2.284 87 K HA 0.199 4.425 4.320 -0.157 0.000 0.198 87 K C 0.436 177.099 176.600 0.104 0.000 1.048 87 K CA 0.490 56.852 56.287 0.126 0.000 0.987 87 K CB 0.688 33.244 32.500 0.093 0.000 0.800 87 K HN 0.314 nan 8.250 nan 0.000 0.486 88 L N -1.012 120.276 121.223 0.109 0.000 2.183 88 L HA 0.416 4.662 4.340 -0.157 0.000 0.253 88 L C 0.581 177.467 176.870 0.027 0.000 1.048 88 L CA -1.341 53.535 54.840 0.060 0.000 0.890 88 L CB 0.996 43.089 42.059 0.056 0.000 1.476 88 L HN -0.017 nan 8.230 nan 0.000 0.455 89 G N 0.201 109.000 108.800 -0.001 0.000 2.690 89 G HA2 0.388 4.254 3.960 -0.157 0.000 0.239 89 G HA3 0.388 4.254 3.960 -0.157 0.000 0.239 89 G C -0.609 174.249 174.900 -0.069 0.000 1.233 89 G CA -0.246 44.839 45.100 -0.025 0.000 0.847 89 G HN 0.358 nan 8.290 nan 0.000 0.588 90 I N 0.170 120.698 120.570 -0.070 0.000 2.433 90 I HA 0.178 4.254 4.170 -0.157 0.000 0.292 90 I C 0.695 176.789 176.117 -0.038 0.000 1.001 90 I CA -0.565 60.678 61.300 -0.095 0.000 1.119 90 I CB 2.278 40.231 38.000 -0.078 0.000 1.289 90 I HN 0.460 nan 8.210 nan 0.000 0.438 91 S N 2.297 118.004 115.700 0.011 0.000 2.486 91 S HA 0.103 4.479 4.470 -0.157 0.000 0.220 91 S C 0.084 174.720 174.600 0.060 0.000 1.011 91 S CA 0.237 58.474 58.200 0.062 0.000 0.921 91 S CB 0.004 63.322 63.200 0.197 0.000 0.785 91 S HN 0.728 nan 8.310 nan 0.000 0.517 92 D N -0.480 119.953 120.400 0.056 0.000 2.655 92 D HA 0.579 5.125 4.640 -0.157 0.000 0.229 92 D C -1.541 174.791 176.300 0.053 0.000 1.229 92 D CA -0.358 53.682 54.000 0.066 0.000 0.807 92 D CB 2.297 43.171 40.800 0.123 0.000 1.514 92 D HN -0.056 nan 8.370 nan 0.000 0.444 93 V N 0.493 120.431 119.914 0.040 0.000 3.160 93 V HA 1.008 5.034 4.120 -0.157 0.000 0.310 93 V C -1.608 174.525 176.094 0.065 0.000 1.181 93 V CA -0.131 62.190 62.300 0.036 0.000 1.047 93 V CB 1.854 33.655 31.823 -0.037 0.000 1.068 93 V HN 0.912 nan 8.190 nan 0.000 0.441 94 A N 2.791 125.660 122.820 0.083 0.000 2.577 94 A HA 0.699 4.925 4.320 -0.157 0.000 0.297 94 A C -1.949 175.805 177.584 0.285 0.000 1.060 94 A CA -0.570 51.601 52.037 0.223 0.000 0.697 94 A CB 0.846 20.043 19.000 0.329 0.000 1.281 94 A HN 0.841 nan 8.150 nan 0.000 0.402 95 W N 1.731 123.203 121.300 0.286 0.000 2.303 95 W HA 0.528 5.091 4.660 -0.163 0.000 0.334 95 W C 1.124 177.614 176.519 -0.048 0.000 1.197 95 W CA 0.544 57.980 57.345 0.152 0.000 1.262 95 W CB 1.453 30.976 29.460 0.105 0.000 1.153 95 W HN 0.868 nan 8.180 nan 0.000 0.596 96 S N 0.110 115.638 115.700 -0.285 0.000 2.614 96 S HA 0.147 4.522 4.470 -0.157 0.000 0.265 96 S C 0.919 175.430 174.600 -0.149 0.000 1.303 96 S CA -0.429 57.307 58.200 -0.773 0.000 1.000 96 S CB 1.275 63.877 63.200 -0.995 0.000 0.935 96 S HN 0.443 nan 8.310 nan 0.000 0.551 97 S N 1.147 116.772 115.700 -0.126 0.000 2.400 97 S HA -0.121 4.255 4.470 -0.157 0.000 0.232 97 S C 1.230 175.823 174.600 -0.012 0.000 1.025 97 S CA 1.470 59.659 58.200 -0.018 0.000 0.993 97 S CB -0.636 62.557 63.200 -0.012 0.000 0.808 97 S HN 0.960 nan 8.310 nan 0.000 0.478 98 D N 0.225 120.610 120.400 -0.025 0.000 2.319 98 D HA 0.189 4.735 4.640 -0.157 0.000 0.230 98 D C 0.445 176.777 176.300 0.054 0.000 1.094 98 D CA 0.265 54.269 54.000 0.008 0.000 0.856 98 D CB -0.458 40.345 40.800 0.004 0.000 0.915 98 D HN 0.063 nan 8.370 nan 0.000 0.517 99 S N -0.757 115.000 115.700 0.096 0.000 3.143 99 S HA -0.238 4.138 4.470 -0.157 0.000 0.291 99 S C 1.019 175.850 174.600 0.384 0.000 1.294 99 S CA 1.112 59.435 58.200 0.205 0.000 1.115 99 S CB -1.325 61.879 63.200 0.008 0.000 1.318 99 S HN 0.510 nan 8.310 nan 0.000 0.685 100 N N 0.085 118.917 118.700 0.221 0.000 2.415 100 N HA 0.281 4.926 4.740 -0.157 0.000 0.174 100 N C 0.519 176.102 175.510 0.121 0.000 1.048 100 N CA 0.575 53.721 53.050 0.160 0.000 0.895 100 N CB 0.154 38.691 38.487 0.083 0.000 1.036 100 N HN 0.473 nan 8.380 nan 0.000 0.449 101 L N 0.397 121.668 121.223 0.079 0.000 2.313 101 L HA 0.537 4.783 4.340 -0.157 0.000 0.268 101 L C -0.938 175.960 176.870 0.046 0.000 1.010 101 L CA -0.924 53.952 54.840 0.060 0.000 0.814 101 L CB 1.669 43.757 42.059 0.047 0.000 1.304 101 L HN -0.164 nan 8.230 nan 0.000 0.441 102 L N 0.987 122.307 121.223 0.160 0.000 2.464 102 L HA 0.563 4.809 4.340 -0.157 0.000 0.266 102 L C -0.824 176.296 176.870 0.417 0.000 0.965 102 L CA -0.271 54.656 54.840 0.146 0.000 0.833 102 L CB 2.123 44.089 42.059 -0.154 0.000 1.296 102 L HN 0.253 nan 8.230 nan 0.000 0.405 103 V N 3.621 123.772 119.914 0.396 0.000 2.547 103 V HA 0.907 4.933 4.120 -0.157 0.000 0.299 103 V C -0.354 175.865 176.094 0.208 0.000 1.040 103 V CA 0.008 62.426 62.300 0.196 0.000 0.913 103 V CB 1.998 33.744 31.823 -0.127 0.000 0.992 103 V HN 0.962 nan 8.190 nan 0.000 0.449 104 S N 5.327 121.192 115.700 0.275 0.000 2.568 104 S HA 0.945 5.321 4.470 -0.157 0.000 0.293 104 S C -0.581 174.130 174.600 0.184 0.000 1.089 104 S CA -0.296 58.071 58.200 0.279 0.000 0.945 104 S CB 1.959 65.452 63.200 0.488 0.000 1.077 104 S HN 1.712 nan 8.310 nan 0.000 0.485 105 A N 1.276 124.132 122.820 0.060 0.000 2.356 105 A HA 0.887 5.113 4.320 -0.157 0.000 0.310 105 A C -0.121 177.390 177.584 -0.121 0.000 1.075 105 A CA -0.501 51.527 52.037 -0.015 0.000 0.746 105 A CB 1.367 20.385 19.000 0.030 0.000 1.221 105 A HN 1.748 nan 8.150 nan 0.000 0.443 106 S N 0.785 116.363 115.700 -0.203 0.000 2.651 106 S HA 0.511 4.887 4.470 -0.157 0.000 0.279 106 S C -0.463 174.091 174.600 -0.076 0.000 1.148 106 S CA -0.425 57.621 58.200 -0.256 0.000 0.837 106 S CB 1.439 64.202 63.200 -0.728 0.000 1.138 106 S HN 0.412 nan 8.310 nan 0.000 0.478 107 D N 1.078 121.473 120.400 -0.008 0.000 2.378 107 D HA 0.016 4.562 4.640 -0.157 0.000 0.222 107 D C 0.887 177.285 176.300 0.164 0.000 0.980 107 D CA 1.124 55.228 54.000 0.173 0.000 0.907 107 D CB -0.245 40.602 40.800 0.079 0.000 0.899 107 D HN 0.762 nan 8.370 nan 0.000 0.527 108 D N 0.182 120.621 120.400 0.066 0.000 2.338 108 D HA -0.068 4.478 4.640 -0.157 0.000 0.239 108 D C 0.320 176.651 176.300 0.051 0.000 1.095 108 D CA 0.007 54.051 54.000 0.075 0.000 0.888 108 D CB -0.225 40.645 40.800 0.117 0.000 0.899 108 D HN 0.024 nan 8.370 nan 0.000 0.525 109 K N -1.610 118.807 120.400 0.028 0.000 3.500 109 K HA -0.165 4.060 4.320 -0.157 0.000 0.313 109 K C 0.020 176.660 176.600 0.066 0.000 1.338 109 K CA 1.321 57.620 56.287 0.020 0.000 0.963 109 K CB -2.399 30.102 32.500 0.001 0.000 1.267 109 K HN 0.595 nan 8.250 nan 0.000 0.448 110 T N -1.777 112.812 114.554 0.059 0.000 2.907 110 T HA 0.760 5.016 4.350 -0.157 0.000 0.290 110 T C -0.344 174.377 174.700 0.035 0.000 1.066 110 T CA -1.152 60.971 62.100 0.040 0.000 1.012 110 T CB 2.038 70.929 68.868 0.038 0.000 1.184 110 T HN 0.055 nan 8.240 nan 0.000 0.522 111 L N 0.781 121.938 121.223 -0.109 0.000 2.334 111 L HA 0.670 4.916 4.340 -0.157 0.000 0.273 111 L C 0.154 176.911 176.870 -0.189 0.000 1.013 111 L CA -0.745 54.028 54.840 -0.112 0.000 0.816 111 L CB 1.915 43.788 42.059 -0.311 0.000 1.278 111 L HN 0.665 nan 8.230 nan 0.000 0.431 112 K N 2.444 122.758 120.400 -0.143 0.000 2.318 112 K HA 0.695 4.921 4.320 -0.157 0.000 0.249 112 K C -1.279 174.988 176.600 -0.555 0.000 0.942 112 K CA -0.644 55.330 56.287 -0.522 0.000 0.808 112 K CB 2.509 34.436 32.500 -0.956 0.000 1.189 112 K HN 0.396 nan 8.250 nan 0.000 0.428 113 I N 1.552 121.747 120.570 -0.624 0.000 2.404 113 I HA 0.390 4.466 4.170 -0.157 0.000 0.293 113 I C -1.160 174.680 176.117 -0.461 0.000 0.992 113 I CA -0.777 60.310 61.300 -0.354 0.000 1.149 113 I CB 1.026 38.934 38.000 -0.154 0.000 1.315 113 I HN 0.436 nan 8.210 nan 0.000 0.446 114 W N 3.711 125.000 121.300 -0.018 0.000 2.739 114 W HA 0.332 4.897 4.660 -0.158 0.000 0.331 114 W C -0.496 175.997 176.519 -0.044 0.000 1.049 114 W CA -0.623 56.689 57.345 -0.055 0.000 1.234 114 W CB 1.066 30.469 29.460 -0.095 0.000 1.404 114 W HN 0.349 nan 8.180 nan 0.000 0.477 115 D N 1.617 122.123 120.400 0.177 0.000 2.339 115 D HA 0.161 4.707 4.640 -0.157 0.000 0.256 115 D C 0.755 177.093 176.300 0.063 0.000 1.214 115 D CA 0.084 54.141 54.000 0.095 0.000 0.877 115 D CB 1.512 42.345 40.800 0.056 0.000 1.111 115 D HN 0.186 nan 8.370 nan 0.000 0.478 116 V N 3.309 123.233 119.914 0.017 0.000 2.307 116 V HA -0.227 3.799 4.120 -0.157 0.000 0.245 116 V C 2.417 178.444 176.094 -0.111 0.000 1.045 116 V CA 2.059 64.313 62.300 -0.078 0.000 1.024 116 V CB -0.804 30.961 31.823 -0.097 0.000 0.651 116 V HN 0.768 nan 8.190 nan 0.000 0.449 117 S N 0.925 116.580 115.700 -0.075 0.000 2.402 117 S HA -0.164 4.212 4.470 -0.157 0.000 0.229 117 S C 2.047 176.602 174.600 -0.075 0.000 1.021 117 S CA 1.563 59.707 58.200 -0.093 0.000 0.974 117 S CB -0.468 62.704 63.200 -0.048 0.000 0.800 117 S HN 0.722 nan 8.310 nan 0.000 0.484 118 S N 0.466 116.142 115.700 -0.040 0.000 2.456 118 S HA 0.421 4.797 4.470 -0.157 0.000 0.224 118 S C 1.760 176.345 174.600 -0.025 0.000 1.035 118 S CA 0.672 58.857 58.200 -0.026 0.000 0.940 118 S CB -0.786 62.413 63.200 -0.002 0.000 0.799 118 S HN 1.596 nan 8.310 nan 0.000 0.508 119 G N 2.150 110.941 108.800 -0.015 0.000 2.143 119 G HA2 -0.276 3.590 3.960 -0.157 0.000 0.248 119 G HA3 -0.276 3.590 3.960 -0.157 0.000 0.248 119 G C -0.162 174.812 174.900 0.123 0.000 0.991 119 G CA 0.364 45.464 45.100 0.000 0.000 0.689 119 G HN 0.935 nan 8.290 nan 0.000 0.522 120 K N -0.974 119.503 120.400 0.128 0.000 2.118 120 K HA 0.631 4.856 4.320 -0.157 0.000 0.267 120 K C 0.377 177.068 176.600 0.152 0.000 0.991 120 K CA -0.598 55.766 56.287 0.128 0.000 0.916 120 K CB 1.734 34.259 32.500 0.042 0.000 1.041 120 K HN 0.365 nan 8.250 nan 0.000 0.455 121 C N 5.808 125.118 119.300 0.016 0.000 2.520 121 C HA 0.192 4.558 4.460 -0.157 0.000 0.369 121 C C 1.624 176.459 174.990 -0.259 0.000 1.244 121 C CA -0.678 58.121 59.018 -0.364 0.000 1.677 121 C CB -1.862 25.519 27.740 -0.597 0.000 2.324 121 C HN 0.955 nan 8.230 nan 0.000 0.557 122 L N 4.020 125.107 121.223 -0.227 0.000 2.056 122 L HA 0.076 4.321 4.340 -0.157 0.000 0.207 122 L C 1.144 177.906 176.870 -0.180 0.000 1.078 122 L CA 1.323 56.075 54.840 -0.147 0.000 0.749 122 L CB -0.485 41.523 42.059 -0.083 0.000 0.901 122 L HN 0.615 nan 8.230 nan 0.000 0.433 123 K N -0.413 119.825 120.400 -0.270 0.000 2.532 123 K HA 0.416 4.642 4.320 -0.157 0.000 0.265 123 K C -1.100 175.291 176.600 -0.349 0.000 0.948 123 K CA -0.355 55.783 56.287 -0.249 0.000 0.842 123 K CB 2.314 34.703 32.500 -0.184 0.000 1.392 123 K HN -0.287 nan 8.250 nan 0.000 0.436 124 T N 2.263 116.646 114.554 -0.285 0.000 2.786 124 T HA 0.442 4.698 4.350 -0.157 0.000 0.283 124 T C 0.004 174.538 174.700 -0.276 0.000 0.992 124 T CA -0.657 61.263 62.100 -0.301 0.000 0.954 124 T CB 0.549 69.275 68.868 -0.237 0.000 0.934 124 T HN 0.230 nan 8.240 nan 0.000 0.440 125 L N 4.232 125.214 121.223 -0.402 0.000 2.261 125 L HA 0.473 4.719 4.340 -0.157 0.000 0.289 125 L C 0.342 176.955 176.870 -0.428 0.000 1.059 125 L CA -0.531 53.936 54.840 -0.622 0.000 0.816 125 L CB 0.468 41.698 42.059 -1.382 0.000 1.191 125 L HN 0.407 nan 8.230 nan 0.000 0.431 126 K N 2.147 122.488 120.400 -0.098 0.000 2.221 126 K HA 0.697 4.923 4.320 -0.157 0.000 0.258 126 K C 0.493 177.272 176.600 0.299 0.000 0.944 126 K CA -0.276 56.058 56.287 0.079 0.000 0.823 126 K CB 2.340 34.863 32.500 0.038 0.000 1.113 126 K HN 0.760 nan 8.250 nan 0.000 0.431 127 G N 1.205 110.159 108.800 0.257 0.000 3.914 127 G HA2 -0.096 3.769 3.960 -0.157 0.000 0.187 127 G HA3 -0.096 3.769 3.960 -0.157 0.000 0.187 127 G C -0.284 174.634 174.900 0.030 0.000 0.927 127 G CA -0.473 44.711 45.100 0.140 0.000 0.893 127 G HN 0.543 nan 8.290 nan 0.000 0.354 128 H N 1.671 120.850 119.070 0.181 0.000 2.852 128 H HA 0.327 4.792 4.556 -0.152 0.000 0.362 128 H C 1.076 176.415 175.328 0.019 0.000 1.122 128 H CA 1.342 57.439 56.048 0.082 0.000 1.419 128 H CB 1.477 31.290 29.762 0.085 0.000 1.401 128 H HN 0.349 nan 8.280 nan 0.000 0.609 129 S N 1.531 117.305 115.700 0.124 0.000 2.602 129 S HA 0.144 4.519 4.470 -0.157 0.000 0.240 129 S C 0.524 175.102 174.600 -0.038 0.000 0.992 129 S CA -0.561 57.657 58.200 0.031 0.000 0.971 129 S CB 0.239 63.451 63.200 0.020 0.000 0.855 129 S HN 0.599 nan 8.310 nan 0.000 0.481 130 N N -0.074 118.583 118.700 -0.071 0.000 3.387 130 N HA 0.262 4.908 4.740 -0.157 0.000 0.294 130 N C -1.862 173.445 175.510 -0.338 0.000 1.519 130 N CA -0.786 52.078 53.050 -0.310 0.000 0.875 130 N CB 0.065 38.403 38.487 -0.250 0.000 1.657 130 N HN 0.060 nan 8.380 nan 0.000 0.527 131 Y N 0.185 120.286 120.300 -0.331 0.000 2.904 131 Y HA 0.082 4.545 4.550 -0.145 0.000 0.336 131 Y C 0.749 176.277 175.900 -0.620 0.000 1.263 131 Y CA -0.174 57.632 58.100 -0.491 0.000 1.547 131 Y CB -0.107 37.928 38.460 -0.709 0.000 1.272 131 Y HN 0.014 nan 8.280 nan 0.000 0.596 132 V N 4.929 124.678 119.914 -0.275 0.000 2.385 132 V HA 0.067 4.092 4.120 -0.157 0.000 0.269 132 V C 0.206 176.235 176.094 -0.109 0.000 1.043 132 V CA -0.431 61.691 62.300 -0.298 0.000 0.906 132 V CB 0.189 31.912 31.823 -0.166 0.000 0.995 132 V HN 0.666 nan 8.190 nan 0.000 0.467 133 F N 2.829 122.784 119.950 0.008 0.000 2.714 133 F HA 0.281 4.729 4.527 -0.131 0.000 0.294 133 F C 1.009 176.834 175.800 0.041 0.000 1.120 133 F CA -0.681 57.343 58.000 0.041 0.000 1.398 133 F CB 0.140 39.177 39.000 0.060 0.000 1.120 133 F HN 0.700 nan 8.300 nan 0.000 0.589 134 C N -1.488 117.935 119.300 0.204 0.000 3.284 134 C HA 0.771 5.137 4.460 -0.157 0.000 0.338 134 C C -0.489 174.587 174.990 0.143 0.000 1.237 134 C CA -1.560 57.566 59.018 0.179 0.000 1.276 134 C CB 1.139 28.988 27.740 0.181 0.000 1.601 134 C HN 0.453 nan 8.230 nan 0.000 0.494 135 C N 0.985 120.384 119.300 0.164 0.000 3.295 135 C HA 0.960 5.326 4.460 -0.157 0.000 0.341 135 C C -1.548 173.567 174.990 0.209 0.000 1.418 135 C CA -0.312 58.797 59.018 0.152 0.000 1.240 135 C CB 1.387 29.182 27.740 0.092 0.000 1.562 135 C HN 1.278 nan 8.230 nan 0.000 0.457 136 N N -0.668 118.156 118.700 0.207 0.000 3.340 136 N HA 0.441 5.087 4.740 -0.157 0.000 0.234 136 N C -1.869 173.841 175.510 0.333 0.000 1.196 136 N CA -0.329 52.928 53.050 0.345 0.000 0.958 136 N CB 1.131 39.897 38.487 0.465 0.000 1.608 136 N HN 0.754 nan 8.380 nan 0.000 0.515 137 F N 1.383 121.538 119.950 0.341 0.000 2.382 137 F HA 0.293 4.724 4.527 -0.160 0.000 0.331 137 F C 1.532 177.423 175.800 0.151 0.000 1.121 137 F CA -0.447 57.696 58.000 0.239 0.000 1.183 137 F CB 0.686 39.782 39.000 0.160 0.000 1.207 137 F HN 0.420 nan 8.300 nan 0.000 0.555 138 N N 2.241 120.831 118.700 -0.184 0.000 2.381 138 N HA 0.167 4.812 4.740 -0.157 0.000 0.254 138 N C -2.407 173.005 175.510 -0.163 0.000 1.264 138 N CA -1.852 50.750 53.050 -0.747 0.000 0.942 138 N CB -0.174 37.492 38.487 -1.368 0.000 1.190 138 N HN 0.146 nan 8.380 nan 0.000 0.495 139 P HA -0.140 nan 4.420 nan 0.000 0.218 139 P C 1.357 178.634 177.300 -0.039 0.000 1.149 139 P CA 1.504 64.583 63.100 -0.035 0.000 0.817 139 P CB 0.169 31.846 31.700 -0.039 0.000 0.785 140 Q N -0.558 119.195 119.800 -0.079 0.000 2.224 140 Q HA -0.089 4.157 4.340 -0.157 0.000 0.203 140 Q C 0.422 176.420 176.000 -0.004 0.000 0.970 140 Q CA 1.296 57.072 55.803 -0.044 0.000 0.865 140 Q CB -0.245 28.457 28.738 -0.059 0.000 0.922 140 Q HN -0.069 nan 8.270 nan 0.000 0.445 141 S N 0.596 116.314 115.700 0.030 0.000 3.382 141 S HA -0.175 4.201 4.470 -0.157 0.000 0.293 141 S C 0.458 175.196 174.600 0.229 0.000 1.262 141 S CA 0.846 59.165 58.200 0.199 0.000 0.969 141 S CB -1.814 61.391 63.200 0.007 0.000 1.136 141 S HN 0.822 nan 8.310 nan 0.000 0.635 142 N N 0.813 119.578 118.700 0.108 0.000 2.422 142 N HA 0.134 4.780 4.740 -0.157 0.000 0.181 142 N C 0.250 175.822 175.510 0.103 0.000 1.080 142 N CA 0.268 53.377 53.050 0.099 0.000 0.893 142 N CB 0.039 38.554 38.487 0.046 0.000 0.973 142 N HN 0.562 nan 8.380 nan 0.000 0.456 143 L N 0.465 121.736 121.223 0.080 0.000 2.341 143 L HA 0.580 4.826 4.340 -0.157 0.000 0.267 143 L C -0.637 176.296 176.870 0.105 0.000 1.009 143 L CA -0.916 53.975 54.840 0.085 0.000 0.819 143 L CB 2.371 44.448 42.059 0.031 0.000 1.323 143 L HN -0.131 nan 8.230 nan 0.000 0.425 144 I N 1.700 122.375 120.570 0.176 0.000 2.582 144 I HA 0.422 4.498 4.170 -0.157 0.000 0.292 144 I C -0.898 175.458 176.117 0.399 0.000 1.066 144 I CA -0.701 60.693 61.300 0.157 0.000 1.053 144 I CB 2.611 40.530 38.000 -0.135 0.000 1.241 144 I HN 0.185 nan 8.210 nan 0.000 0.421 145 V N 6.005 126.147 119.914 0.380 0.000 2.513 145 V HA 0.777 4.803 4.120 -0.157 0.000 0.299 145 V C -0.380 175.843 176.094 0.214 0.000 1.035 145 V CA 0.008 62.437 62.300 0.216 0.000 0.889 145 V CB 1.999 33.734 31.823 -0.147 0.000 0.988 145 V HN 0.855 nan 8.190 nan 0.000 0.440 146 S N 4.196 120.052 115.700 0.259 0.000 2.569 146 S HA 0.926 5.301 4.470 -0.157 0.000 0.280 146 S C -0.395 174.310 174.600 0.174 0.000 1.111 146 S CA -0.224 58.136 58.200 0.266 0.000 0.887 146 S CB 1.826 65.323 63.200 0.496 0.000 1.095 146 S HN 1.373 nan 8.310 nan 0.000 0.476 147 G N -0.048 108.793 108.800 0.068 0.000 2.524 147 G HA2 0.689 4.555 3.960 -0.157 0.000 0.310 147 G HA3 0.689 4.555 3.960 -0.157 0.000 0.310 147 G C -1.051 173.774 174.900 -0.124 0.000 1.279 147 G CA -0.682 44.424 45.100 0.009 0.000 0.974 147 G HN 0.995 nan 8.290 nan 0.000 0.484 148 S N 0.327 115.931 115.700 -0.160 0.000 2.627 148 S HA 0.497 4.873 4.470 -0.157 0.000 0.283 148 S C 0.321 174.866 174.600 -0.092 0.000 1.127 148 S CA -0.630 57.382 58.200 -0.312 0.000 0.863 148 S CB 1.361 64.215 63.200 -0.577 0.000 1.121 148 S HN 0.599 nan 8.310 nan 0.000 0.479 149 F N 1.996 121.709 119.950 -0.395 0.000 2.365 149 F HA 0.019 4.446 4.527 -0.165 0.000 0.300 149 F C 1.702 177.486 175.800 -0.028 0.000 1.090 149 F CA 1.940 59.863 58.000 -0.127 0.000 1.408 149 F CB 0.040 38.897 39.000 -0.238 0.000 1.060 149 F HN 0.767 nan 8.300 nan 0.000 0.534 150 D N -0.174 120.292 120.400 0.110 0.000 2.338 150 D HA -0.141 4.405 4.640 -0.157 0.000 0.239 150 D C 0.491 176.821 176.300 0.050 0.000 1.095 150 D CA 0.784 54.842 54.000 0.096 0.000 0.888 150 D CB -0.850 40.021 40.800 0.118 0.000 0.899 150 D HN 0.614 nan 8.370 nan 0.000 0.525 151 E N -1.614 118.598 120.200 0.020 0.000 3.801 151 E HA -0.210 4.046 4.350 -0.157 0.000 0.319 151 E C -0.328 176.314 176.600 0.070 0.000 0.784 151 E CA 0.945 57.368 56.400 0.038 0.000 1.183 151 E CB -2.283 27.433 29.700 0.028 0.000 1.601 151 E HN 0.550 nan 8.360 nan 0.000 0.441 152 S N -0.230 115.516 115.700 0.077 0.000 2.638 152 S HA 0.685 5.061 4.470 -0.157 0.000 0.298 152 S C -0.012 174.628 174.600 0.066 0.000 1.111 152 S CA -0.746 57.481 58.200 0.045 0.000 1.027 152 S CB 2.737 65.957 63.200 0.034 0.000 1.064 152 S HN 0.083 nan 8.310 nan 0.000 0.525 153 V N 2.025 121.887 119.914 -0.088 0.000 2.448 153 V HA 0.565 4.591 4.120 -0.157 0.000 0.295 153 V C 0.033 176.001 176.094 -0.209 0.000 1.025 153 V CA -0.656 61.567 62.300 -0.129 0.000 0.859 153 V CB 1.388 33.006 31.823 -0.341 0.000 0.988 153 V HN 0.908 nan 8.190 nan 0.000 0.431 154 R N 3.814 124.238 120.500 -0.127 0.000 2.711 154 R HA 0.737 4.982 4.340 -0.157 0.000 0.284 154 R C -1.150 174.921 176.300 -0.381 0.000 0.968 154 R CA -0.676 55.183 56.100 -0.403 0.000 0.924 154 R CB 2.132 32.005 30.300 -0.712 0.000 1.162 154 R HN 0.621 nan 8.270 nan 0.000 0.465 155 I N 2.163 122.445 120.570 -0.481 0.000 2.389 155 I HA 0.363 4.439 4.170 -0.157 0.000 0.288 155 I C -1.041 174.900 176.117 -0.293 0.000 0.999 155 I CA -0.636 60.531 61.300 -0.222 0.000 1.129 155 I CB 1.251 39.198 38.000 -0.087 0.000 1.288 155 I HN 0.403 nan 8.210 nan 0.000 0.444 156 W N 3.738 125.042 121.300 0.007 0.000 2.689 156 W HA 0.376 4.940 4.660 -0.159 0.000 0.340 156 W C -0.241 176.276 176.519 -0.004 0.000 1.060 156 W CA -0.627 56.708 57.345 -0.016 0.000 1.218 156 W CB 0.844 30.282 29.460 -0.037 0.000 1.410 156 W HN 0.364 nan 8.180 nan 0.000 0.528 157 D N 0.955 121.493 120.400 0.231 0.000 2.295 157 D HA 0.177 4.722 4.640 -0.157 0.000 0.248 157 D C 0.768 177.145 176.300 0.127 0.000 1.154 157 D CA -0.086 53.998 54.000 0.140 0.000 0.857 157 D CB 1.610 42.465 40.800 0.092 0.000 1.117 157 D HN 0.178 nan 8.370 nan 0.000 0.468 158 V N 4.284 124.265 119.914 0.112 0.000 2.287 158 V HA -0.273 3.753 4.120 -0.157 0.000 0.248 158 V C 2.141 178.278 176.094 0.072 0.000 1.053 158 V CA 1.710 64.072 62.300 0.103 0.000 1.027 158 V CB -0.500 31.432 31.823 0.183 0.000 0.646 158 V HN 0.563 nan 8.190 nan 0.000 0.447 159 K N 0.628 121.068 120.400 0.067 0.000 2.026 159 K HA -0.129 4.097 4.320 -0.157 0.000 0.208 159 K C 2.269 178.887 176.600 0.029 0.000 1.048 159 K CA 1.979 58.292 56.287 0.044 0.000 0.929 159 K CB -0.865 31.659 32.500 0.039 0.000 0.713 159 K HN 0.735 nan 8.250 nan 0.000 0.439 160 T N -4.210 110.366 114.554 0.037 0.000 3.035 160 T HA 0.177 4.433 4.350 -0.157 0.000 0.259 160 T C 1.589 176.307 174.700 0.030 0.000 1.078 160 T CA 0.714 62.832 62.100 0.030 0.000 1.132 160 T CB 0.171 69.061 68.868 0.035 0.000 0.900 160 T HN 0.302 nan 8.240 nan 0.000 0.480 161 G N 1.442 110.271 108.800 0.048 0.000 2.176 161 G HA2 -0.200 3.666 3.960 -0.157 0.000 0.253 161 G HA3 -0.200 3.666 3.960 -0.157 0.000 0.253 161 G C 0.035 175.041 174.900 0.177 0.000 0.979 161 G CA 0.024 45.151 45.100 0.046 0.000 0.641 161 G HN 0.608 nan 8.290 nan 0.000 0.530 162 K N 0.245 120.749 120.400 0.173 0.000 2.218 162 K HA 0.431 4.657 4.320 -0.157 0.000 0.276 162 K C 0.519 177.249 176.600 0.217 0.000 1.022 162 K CA -0.449 55.944 56.287 0.178 0.000 0.946 162 K CB 1.511 34.055 32.500 0.073 0.000 1.000 162 K HN 0.332 nan 8.250 nan 0.000 0.468 163 C N 5.456 124.803 119.300 0.078 0.000 2.555 163 C HA 0.174 4.539 4.460 -0.157 0.000 0.385 163 C C 1.979 176.800 174.990 -0.282 0.000 1.296 163 C CA -0.514 58.259 59.018 -0.409 0.000 1.757 163 C CB -1.641 25.557 27.740 -0.902 0.000 2.445 163 C HN 0.797 nan 8.230 nan 0.000 0.571 164 L N 4.067 125.141 121.223 -0.248 0.000 2.102 164 L HA 0.165 4.410 4.340 -0.157 0.000 0.202 164 L C 1.187 177.947 176.870 -0.183 0.000 1.076 164 L CA 1.156 55.906 54.840 -0.151 0.000 0.761 164 L CB -0.378 41.635 42.059 -0.076 0.000 0.921 164 L HN 0.636 nan 8.230 nan 0.000 0.444 165 K N -0.492 119.756 120.400 -0.254 0.000 2.469 165 K HA 0.432 4.658 4.320 -0.157 0.000 0.254 165 K C -1.157 175.243 176.600 -0.334 0.000 0.939 165 K CA -0.453 55.693 56.287 -0.236 0.000 0.812 165 K CB 2.467 34.864 32.500 -0.171 0.000 1.301 165 K HN -0.252 nan 8.250 nan 0.000 0.433 166 T N 2.697 117.078 114.554 -0.287 0.000 2.833 166 T HA 0.379 4.635 4.350 -0.157 0.000 0.297 166 T C -0.259 174.283 174.700 -0.263 0.000 1.015 166 T CA -0.684 61.232 62.100 -0.307 0.000 0.963 166 T CB 0.310 69.014 68.868 -0.272 0.000 0.955 166 T HN 0.259 nan 8.240 nan 0.000 0.449 167 L N 4.968 125.986 121.223 -0.343 0.000 2.292 167 L HA 0.418 4.664 4.340 -0.157 0.000 0.284 167 L C -2.037 174.630 176.870 -0.338 0.000 1.065 167 L CA -2.422 52.160 54.840 -0.430 0.000 0.806 167 L CB 0.876 42.407 42.059 -0.880 0.000 1.175 167 L HN 0.321 nan 8.230 nan 0.000 0.431 168 P HA 0.153 nan 4.420 nan 0.000 0.225 168 P C 0.452 177.730 177.300 -0.036 0.000 1.813 168 P CA -0.161 62.892 63.100 -0.079 0.000 1.013 168 P CB 0.744 32.434 31.700 -0.015 0.000 1.961 169 A N 0.797 123.534 122.820 -0.138 0.000 1.968 169 A HA -0.023 4.203 4.320 -0.157 0.000 0.217 169 A C 0.840 178.174 177.584 -0.417 0.000 1.169 169 A CA 1.232 53.187 52.037 -0.137 0.000 0.638 169 A CB -0.416 18.442 19.000 -0.236 0.000 0.812 169 A HN 0.386 nan 8.150 nan 0.000 0.446 170 H N -2.482 116.643 119.070 0.092 0.000 2.990 170 H HA 0.313 4.777 4.556 -0.152 0.000 0.336 170 H C -0.360 174.985 175.328 0.029 0.000 1.306 170 H CA 0.111 56.197 56.048 0.062 0.000 1.118 170 H CB 1.181 30.965 29.762 0.036 0.000 1.856 170 H HN 0.213 nan 8.280 nan 0.000 0.538 171 S N -0.056 115.738 115.700 0.157 0.000 2.574 171 S HA 0.270 4.646 4.470 -0.157 0.000 0.242 171 S C -0.083 174.552 174.600 0.057 0.000 0.982 171 S CA -0.358 57.890 58.200 0.079 0.000 0.977 171 S CB 0.283 63.518 63.200 0.059 0.000 0.814 171 S HN 0.446 nan 8.310 nan 0.000 0.464 172 D N 0.763 121.202 120.400 0.064 0.000 2.692 172 D HA 0.408 4.953 4.640 -0.157 0.000 0.303 172 D C -3.278 172.992 176.300 -0.049 0.000 1.278 172 D CA -1.548 52.456 54.000 0.005 0.000 0.852 172 D CB 1.457 42.294 40.800 0.061 0.000 1.375 172 D HN -0.088 nan 8.370 nan 0.000 0.453 173 P HA 0.085 nan 4.420 nan 0.000 0.269 173 P C -0.376 176.814 177.300 -0.184 0.000 1.209 173 P CA -0.252 62.778 63.100 -0.117 0.000 0.776 173 P CB 0.566 32.256 31.700 -0.017 0.000 0.876 174 V N 2.541 122.406 119.914 -0.082 0.000 2.432 174 V HA 0.071 4.097 4.120 -0.157 0.000 0.271 174 V C 1.444 177.463 176.094 -0.125 0.000 1.046 174 V CA 0.425 62.628 62.300 -0.161 0.000 0.945 174 V CB 0.505 32.308 31.823 -0.034 0.000 0.992 174 V HN 0.679 nan 8.190 nan 0.000 0.471 175 S N 3.260 118.785 115.700 -0.291 0.000 2.421 175 S HA 0.451 4.826 4.470 -0.157 0.000 0.224 175 S C 0.715 175.271 174.600 -0.074 0.000 1.035 175 S CA 0.420 58.465 58.200 -0.258 0.000 0.953 175 S CB 0.316 63.278 63.200 -0.397 0.000 0.810 175 S HN 1.101 nan 8.310 nan 0.000 0.497 176 A N 0.880 123.637 122.820 -0.104 0.000 2.566 176 A HA 0.807 5.033 4.320 -0.157 0.000 0.292 176 A C -1.007 176.547 177.584 -0.050 0.000 1.112 176 A CA -0.475 51.531 52.037 -0.053 0.000 0.707 176 A CB 1.703 20.575 19.000 -0.214 0.000 1.302 176 A HN 1.121 nan 8.150 nan 0.000 0.409 177 V N -1.171 118.757 119.914 0.023 0.000 2.969 177 V HA 0.837 4.862 4.120 -0.157 0.000 0.304 177 V C -0.986 175.195 176.094 0.144 0.000 1.192 177 V CA -0.412 61.904 62.300 0.027 0.000 0.962 177 V CB 1.451 33.276 31.823 0.003 0.000 1.045 177 V HN 1.356 nan 8.190 nan 0.000 0.428 178 H N 2.709 121.753 119.070 -0.043 0.000 3.112 178 H HA 0.577 5.042 4.556 -0.151 0.000 0.347 178 H C -2.148 173.261 175.328 0.135 0.000 1.188 178 H CA -0.509 55.601 56.048 0.102 0.000 1.240 178 H CB 2.094 31.938 29.762 0.137 0.000 1.920 178 H HN 0.680 nan 8.280 nan 0.000 0.535 179 F N 3.139 123.011 119.950 -0.130 0.000 2.379 179 F HA 0.136 4.569 4.527 -0.157 0.000 0.332 179 F C 1.120 176.713 175.800 -0.345 0.000 1.096 179 F CA -0.433 57.503 58.000 -0.107 0.000 1.105 179 F CB 0.940 39.903 39.000 -0.062 0.000 1.189 179 F HN 0.581 nan 8.300 nan 0.000 0.515 180 N N 1.945 120.475 118.700 -0.284 0.000 2.327 180 N HA 0.095 4.741 4.740 -0.157 0.000 0.257 180 N C 0.962 176.284 175.510 -0.313 0.000 1.281 180 N CA -0.463 52.108 53.050 -0.798 0.000 0.942 180 N CB 0.193 37.874 38.487 -1.343 0.000 1.199 180 N HN 0.655 nan 8.380 nan 0.000 0.532 181 R N -0.998 119.337 120.500 -0.275 0.000 2.261 181 R HA -0.182 4.064 4.340 -0.157 0.000 0.236 181 R C -0.301 175.946 176.300 -0.088 0.000 1.141 181 R CA 2.046 58.077 56.100 -0.116 0.000 1.001 181 R CB -0.232 30.015 30.300 -0.088 0.000 0.866 181 R HN 0.818 nan 8.270 nan 0.000 0.468 182 D N -3.526 116.809 120.400 -0.108 0.000 2.527 182 D HA 0.132 4.678 4.640 -0.157 0.000 0.224 182 D C 0.849 177.109 176.300 -0.066 0.000 1.217 182 D CA 0.492 54.448 54.000 -0.073 0.000 0.819 182 D CB 0.530 41.293 40.800 -0.061 0.000 1.061 182 D HN 0.141 nan 8.370 nan 0.000 0.515 183 G N 0.633 109.402 108.800 -0.050 0.000 2.212 183 G HA2 -0.395 3.471 3.960 -0.157 0.000 0.266 183 G HA3 -0.395 3.471 3.960 -0.157 0.000 0.266 183 G C 1.364 176.339 174.900 0.124 0.000 0.978 183 G CA 1.020 46.111 45.100 -0.016 0.000 0.632 183 G HN 0.777 nan 8.290 nan 0.000 0.537 184 S N -0.748 114.983 115.700 0.051 0.000 2.406 184 S HA 0.377 4.753 4.470 -0.157 0.000 0.228 184 S C 1.047 175.705 174.600 0.097 0.000 1.020 184 S CA 0.946 59.183 58.200 0.061 0.000 0.965 184 S CB 0.143 63.352 63.200 0.015 0.000 0.798 184 S HN 0.616 nan 8.310 nan 0.000 0.488 185 L N 1.131 122.391 121.223 0.062 0.000 2.346 185 L HA 0.625 4.871 4.340 -0.157 0.000 0.274 185 L C -0.808 176.150 176.870 0.146 0.000 1.007 185 L CA -0.847 54.037 54.840 0.073 0.000 0.818 185 L CB 1.956 43.983 42.059 -0.054 0.000 1.284 185 L HN 0.182 nan 8.230 nan 0.000 0.424 186 I N 2.506 123.168 120.570 0.154 0.000 2.474 186 I HA 0.421 4.496 4.170 -0.157 0.000 0.294 186 I C -0.446 175.804 176.117 0.222 0.000 1.005 186 I CA -0.750 60.589 61.300 0.065 0.000 1.113 186 I CB 2.377 40.279 38.000 -0.164 0.000 1.289 186 I HN 0.226 nan 8.210 nan 0.000 0.436 187 V N 5.700 125.697 119.914 0.138 0.000 2.630 187 V HA 0.778 4.803 4.120 -0.157 0.000 0.305 187 V C -0.284 175.808 176.094 -0.003 0.000 1.046 187 V CA 0.011 62.270 62.300 -0.069 0.000 0.934 187 V CB 2.043 33.500 31.823 -0.610 0.000 1.003 187 V HN 0.896 nan 8.190 nan 0.000 0.451 188 S N 3.809 119.548 115.700 0.066 0.000 2.541 188 S HA 0.821 5.197 4.470 -0.157 0.000 0.271 188 S C -0.748 173.853 174.600 0.002 0.000 1.133 188 S CA -0.141 58.115 58.200 0.093 0.000 0.876 188 S CB 1.839 65.226 63.200 0.312 0.000 1.105 188 S HN 1.537 nan 8.310 nan 0.000 0.470 189 S N 0.856 116.449 115.700 -0.179 0.000 2.599 189 S HA 0.912 5.288 4.470 -0.157 0.000 0.294 189 S C -0.511 173.788 174.600 -0.502 0.000 1.094 189 S CA -0.610 57.410 58.200 -0.301 0.000 0.931 189 S CB 1.583 64.616 63.200 -0.279 0.000 1.093 189 S HN 1.616 nan 8.310 nan 0.000 0.488 190 S N -0.161 115.238 115.700 -0.502 0.000 2.570 190 S HA 0.506 4.882 4.470 -0.157 0.000 0.270 190 S C -0.622 173.836 174.600 -0.237 0.000 1.149 190 S CA -0.603 57.281 58.200 -0.526 0.000 0.837 190 S CB 0.485 63.196 63.200 -0.815 0.000 1.124 190 S HN 0.629 nan 8.310 nan 0.000 0.465 191 Y N 1.824 122.046 120.300 -0.129 0.000 2.483 191 Y HA -0.031 4.415 4.550 -0.174 0.000 0.291 191 Y C 2.099 177.964 175.900 -0.057 0.000 1.143 191 Y CA 1.420 59.471 58.100 -0.081 0.000 1.289 191 Y CB -0.617 37.799 38.460 -0.073 0.000 0.983 191 Y HN 0.813 nan 8.280 nan 0.000 0.556 192 D N -1.591 118.859 120.400 0.083 0.000 2.350 192 D HA 0.008 4.554 4.640 -0.157 0.000 0.216 192 D C 1.939 178.276 176.300 0.062 0.000 0.968 192 D CA 1.175 55.222 54.000 0.077 0.000 0.894 192 D CB -0.355 40.506 40.800 0.102 0.000 0.909 192 D HN 0.329 nan 8.370 nan 0.000 0.520 193 G N -0.712 108.114 108.800 0.043 0.000 2.184 193 G HA2 -0.174 3.692 3.960 -0.157 0.000 0.206 193 G HA3 -0.174 3.692 3.960 -0.157 0.000 0.206 193 G C -0.041 174.863 174.900 0.008 0.000 0.995 193 G CA 0.066 45.186 45.100 0.033 0.000 0.651 193 G HN 0.371 nan 8.290 nan 0.000 0.511 194 L N 0.423 121.652 121.223 0.011 0.000 2.334 194 L HA 0.715 4.961 4.340 -0.157 0.000 0.272 194 L C 0.241 177.088 176.870 -0.038 0.000 1.020 194 L CA -1.163 53.681 54.840 0.007 0.000 0.812 194 L CB 1.983 44.112 42.059 0.117 0.000 1.264 194 L HN 0.167 nan 8.230 nan 0.000 0.439 195 C N 1.523 120.744 119.300 -0.131 0.000 2.382 195 C HA 0.654 5.020 4.460 -0.157 0.000 0.327 195 C C 0.166 175.079 174.990 -0.129 0.000 1.250 195 C CA -0.748 58.173 59.018 -0.162 0.000 1.707 195 C CB 1.334 28.855 27.740 -0.366 0.000 2.272 195 C HN 0.762 nan 8.230 nan 0.000 0.506 196 R N 2.135 122.607 120.500 -0.048 0.000 2.686 196 R HA 0.694 4.940 4.340 -0.157 0.000 0.286 196 R C -1.106 175.017 176.300 -0.294 0.000 0.969 196 R CA -0.557 55.401 56.100 -0.236 0.000 0.898 196 R CB 1.435 31.524 30.300 -0.350 0.000 1.183 196 R HN 0.589 nan 8.270 nan 0.000 0.456 197 I N 2.119 122.443 120.570 -0.411 0.000 2.377 197 I HA 0.338 4.414 4.170 -0.157 0.000 0.293 197 I C -0.754 175.110 176.117 -0.422 0.000 0.987 197 I CA -0.613 60.525 61.300 -0.270 0.000 1.185 197 I CB 1.156 39.066 38.000 -0.149 0.000 1.341 197 I HN 0.494 nan 8.210 nan 0.000 0.455 198 W N 3.428 124.708 121.300 -0.032 0.000 2.666 198 W HA 0.337 4.901 4.660 -0.160 0.000 0.334 198 W C -0.107 176.411 176.519 -0.002 0.000 1.051 198 W CA -0.608 56.722 57.345 -0.026 0.000 1.224 198 W CB 0.938 30.366 29.460 -0.053 0.000 1.405 198 W HN 0.427 nan 8.180 nan 0.000 0.513 199 D N 0.984 121.519 120.400 0.225 0.000 2.336 199 D HA 0.135 4.680 4.640 -0.157 0.000 0.249 199 D C 1.134 177.533 176.300 0.165 0.000 1.213 199 D CA 0.470 54.565 54.000 0.157 0.000 0.870 199 D CB 1.181 42.048 40.800 0.111 0.000 1.076 199 D HN 0.316 nan 8.370 nan 0.000 0.483 200 T N 2.742 117.392 114.554 0.159 0.000 2.720 200 T HA -0.227 4.029 4.350 -0.157 0.000 0.268 200 T C 1.896 176.663 174.700 0.113 0.000 1.037 200 T CA 1.425 63.624 62.100 0.166 0.000 1.144 200 T CB -0.233 68.785 68.868 0.249 0.000 0.864 200 T HN 0.571 nan 8.240 nan 0.000 0.444 201 A N 1.767 124.641 122.820 0.090 0.000 1.865 201 A HA -0.129 4.097 4.320 -0.157 0.000 0.217 201 A C 2.550 180.164 177.584 0.050 0.000 1.191 201 A CA 2.423 54.497 52.037 0.060 0.000 0.623 201 A CB -0.757 18.272 19.000 0.048 0.000 0.826 201 A HN 0.625 nan 8.150 nan 0.000 0.444 202 S N -2.786 112.950 115.700 0.060 0.000 2.503 202 S HA 0.404 4.780 4.470 -0.157 0.000 0.215 202 S C 1.386 176.022 174.600 0.061 0.000 1.003 202 S CA 1.115 59.345 58.200 0.051 0.000 0.910 202 S CB -0.005 63.226 63.200 0.052 0.000 0.790 202 S HN 2.031 nan 8.310 nan 0.000 0.514 203 G N 1.217 110.072 108.800 0.090 0.000 2.176 203 G HA2 -0.287 3.578 3.960 -0.157 0.000 0.252 203 G HA3 -0.287 3.578 3.960 -0.157 0.000 0.252 203 G C -0.255 174.790 174.900 0.242 0.000 1.024 203 G CA 0.348 45.513 45.100 0.109 0.000 0.755 203 G HN 0.744 nan 8.290 nan 0.000 0.507 204 Q N -0.593 119.343 119.800 0.227 0.000 2.241 204 Q HA 0.482 4.728 4.340 -0.157 0.000 0.254 204 Q C 0.511 176.600 176.000 0.149 0.000 0.917 204 Q CA -0.723 55.195 55.803 0.191 0.000 0.919 204 Q CB 1.135 29.922 28.738 0.082 0.000 1.237 204 Q HN 0.463 nan 8.270 nan 0.000 0.434 205 C N 6.305 125.567 119.300 -0.063 0.000 2.619 205 C HA 0.178 4.543 4.460 -0.157 0.000 0.389 205 C C 1.543 176.340 174.990 -0.323 0.000 1.314 205 C CA -0.361 58.301 59.018 -0.593 0.000 1.678 205 C CB -1.471 25.792 27.740 -0.795 0.000 2.398 205 C HN 0.961 nan 8.230 nan 0.000 0.582 206 L N 3.998 125.060 121.223 -0.270 0.000 2.209 206 L HA 0.196 4.442 4.340 -0.157 0.000 0.207 206 L C 1.118 177.923 176.870 -0.109 0.000 1.094 206 L CA 1.047 55.820 54.840 -0.112 0.000 0.790 206 L CB -0.417 41.648 42.059 0.009 0.000 0.932 206 L HN 0.627 nan 8.230 nan 0.000 0.447 207 K N -0.526 119.764 120.400 -0.182 0.000 2.542 207 K HA 0.381 4.607 4.320 -0.157 0.000 0.259 207 K C -1.266 175.206 176.600 -0.213 0.000 0.932 207 K CA -0.376 55.836 56.287 -0.125 0.000 0.820 207 K CB 2.660 35.179 32.500 0.031 0.000 1.345 207 K HN -0.303 nan 8.250 nan 0.000 0.432 208 T N 2.624 117.078 114.554 -0.166 0.000 2.815 208 T HA 0.364 4.620 4.350 -0.157 0.000 0.289 208 T C -0.278 174.337 174.700 -0.142 0.000 1.000 208 T CA -0.663 61.334 62.100 -0.171 0.000 0.958 208 T CB 0.510 69.290 68.868 -0.148 0.000 0.944 208 T HN 0.252 nan 8.240 nan 0.000 0.442 209 L N 4.837 125.926 121.223 -0.224 0.000 2.315 209 L HA 0.430 4.675 4.340 -0.157 0.000 0.283 209 L C -0.326 176.418 176.870 -0.210 0.000 1.089 209 L CA -0.542 54.089 54.840 -0.348 0.000 0.833 209 L CB 0.327 41.883 42.059 -0.837 0.000 1.170 209 L HN 0.414 nan 8.230 nan 0.000 0.442 210 I N 2.776 123.341 120.570 -0.009 0.000 2.389 210 I HA 0.298 4.374 4.170 -0.157 0.000 0.288 210 I C 0.093 176.380 176.117 0.283 0.000 0.999 210 I CA -0.275 61.081 61.300 0.094 0.000 1.129 210 I CB 1.645 39.685 38.000 0.066 0.000 1.288 210 I HN 0.524 nan 8.210 nan 0.000 0.444 211 D N 3.187 123.757 120.400 0.283 0.000 2.481 211 D HA 0.220 4.765 4.640 -0.157 0.000 0.283 211 D C 0.644 177.027 176.300 0.138 0.000 1.192 211 D CA 0.017 54.191 54.000 0.290 0.000 1.100 211 D CB 1.088 42.073 40.800 0.309 0.000 1.166 211 D HN 0.379 nan 8.370 nan 0.000 0.584 212 D N -1.445 119.009 120.400 0.090 0.000 2.271 212 D HA 0.058 4.604 4.640 -0.157 0.000 0.206 212 D C 0.143 176.471 176.300 0.046 0.000 0.967 212 D CA 0.843 54.874 54.000 0.051 0.000 0.867 212 D CB 0.081 40.897 40.800 0.025 0.000 0.960 212 D HN 0.395 nan 8.370 nan 0.000 0.509 213 D N -0.875 119.558 120.400 0.054 0.000 2.525 213 D HA -0.012 4.534 4.640 -0.157 0.000 0.231 213 D C -0.425 175.902 176.300 0.045 0.000 1.216 213 D CA -0.224 53.800 54.000 0.040 0.000 0.813 213 D CB -0.510 40.307 40.800 0.029 0.000 1.108 213 D HN -0.001 nan 8.370 nan 0.000 0.524 214 N N 0.677 119.415 118.700 0.065 0.000 2.678 214 N HA -0.159 4.486 4.740 -0.157 0.000 0.268 214 N C -2.403 173.136 175.510 0.048 0.000 1.010 214 N CA 0.198 53.284 53.050 0.060 0.000 0.784 214 N CB -1.496 37.020 38.487 0.047 0.000 0.905 214 N HN 0.168 nan 8.380 nan 0.000 0.552 215 P HA 0.263 nan 4.420 nan 0.000 0.272 215 P C -2.278 175.053 177.300 0.052 0.000 1.223 215 P CA -0.923 62.202 63.100 0.041 0.000 0.784 215 P CB 0.015 31.740 31.700 0.041 0.000 0.923 216 P HA -0.064 nan 4.420 nan 0.000 0.261 216 P C -0.623 176.750 177.300 0.122 0.000 1.173 216 P CA 0.601 63.772 63.100 0.118 0.000 0.760 216 P CB 0.133 31.901 31.700 0.113 0.000 0.783 217 V N 3.599 123.562 119.914 0.082 0.000 2.364 217 V HA 0.109 4.135 4.120 -0.157 0.000 0.272 217 V C 1.280 177.373 176.094 -0.001 0.000 1.036 217 V CA 0.386 62.698 62.300 0.021 0.000 0.880 217 V CB 0.842 32.627 31.823 -0.064 0.000 0.991 217 V HN 0.651 nan 8.190 nan 0.000 0.460 218 S N 3.817 119.560 115.700 0.071 0.000 2.540 218 S HA 0.337 4.713 4.470 -0.157 0.000 0.218 218 S C -0.184 174.484 174.600 0.114 0.000 0.977 218 S CA -0.179 58.076 58.200 0.092 0.000 0.918 218 S CB 0.087 63.404 63.200 0.195 0.000 0.806 218 S HN 0.680 nan 8.310 nan 0.000 0.496 219 F N -0.042 119.842 119.950 -0.109 0.000 2.690 219 F HA 0.650 5.095 4.527 -0.137 0.000 0.311 219 F C -1.984 173.702 175.800 -0.190 0.000 1.111 219 F CA -0.859 57.039 58.000 -0.171 0.000 1.003 219 F CB 1.456 40.329 39.000 -0.212 0.000 1.283 219 F HN -0.058 nan 8.300 nan 0.000 0.442 220 V N 5.534 124.597 119.914 -1.418 0.000 3.012 220 V HA 0.791 4.817 4.120 -0.157 0.000 0.307 220 V C -1.966 173.349 176.094 -1.299 0.000 1.166 220 V CA -0.385 61.210 62.300 -1.176 0.000 0.974 220 V CB 2.321 33.801 31.823 -0.571 0.000 1.040 220 V HN 1.061 nan 8.190 nan 0.000 0.428 221 K N 4.062 123.990 120.400 -0.787 0.000 2.568 221 K HA 0.560 4.786 4.320 -0.157 0.000 0.273 221 K C -1.678 174.934 176.600 0.019 0.000 0.951 221 K CA -0.777 55.291 56.287 -0.364 0.000 0.854 221 K CB 1.594 33.871 32.500 -0.372 0.000 1.424 221 K HN 0.347 nan 8.250 nan 0.000 0.427 222 F N 1.880 122.071 119.950 0.402 0.000 2.450 222 F HA 0.134 4.568 4.527 -0.155 0.000 0.339 222 F C 1.262 177.204 175.800 0.237 0.000 1.146 222 F CA 0.356 58.540 58.000 0.307 0.000 1.267 222 F CB 1.097 40.237 39.000 0.234 0.000 1.178 222 F HN 0.678 nan 8.300 nan 0.000 0.585 223 S N 2.190 118.016 115.700 0.211 0.000 2.600 223 S HA 0.209 4.585 4.470 -0.157 0.000 0.265 223 S C -1.973 172.568 174.600 -0.099 0.000 1.325 223 S CA -1.021 56.883 58.200 -0.492 0.000 1.002 223 S CB 0.894 63.800 63.200 -0.490 0.000 0.921 223 S HN 0.382 nan 8.310 nan 0.000 0.554 224 P HA -0.086 nan 4.420 nan 0.000 0.218 224 P C 0.836 178.139 177.300 0.004 0.000 1.149 224 P CA 1.206 64.306 63.100 -0.000 0.000 0.817 224 P CB -0.237 31.461 31.700 -0.003 0.000 0.785 225 N N -1.377 117.318 118.700 -0.007 0.000 2.422 225 N HA 0.064 4.710 4.740 -0.157 0.000 0.181 225 N C 1.273 176.766 175.510 -0.028 0.000 1.080 225 N CA 0.965 54.015 53.050 0.000 0.000 0.893 225 N CB -1.164 37.341 38.487 0.030 0.000 0.973 225 N HN 0.143 nan 8.380 nan 0.000 0.456 226 G N 0.069 108.863 108.800 -0.010 0.000 2.143 226 G HA2 -0.350 3.516 3.960 -0.157 0.000 0.249 226 G HA3 -0.350 3.516 3.960 -0.157 0.000 0.249 226 G C 0.797 175.709 174.900 0.020 0.000 0.981 226 G CA 0.643 45.685 45.100 -0.097 0.000 0.665 226 G HN 0.487 nan 8.290 nan 0.000 0.528 227 K N -1.427 118.984 120.400 0.019 0.000 2.242 227 K HA 0.268 4.494 4.320 -0.157 0.000 0.200 227 K C 0.495 176.949 176.600 -0.243 0.000 1.050 227 K CA 0.666 56.850 56.287 -0.170 0.000 0.981 227 K CB 0.281 32.507 32.500 -0.456 0.000 0.795 227 K HN 0.503 nan 8.250 nan 0.000 0.477 228 Y N 0.256 120.727 120.300 0.285 0.000 2.598 228 Y HA 0.474 4.929 4.550 -0.158 0.000 0.340 228 Y C -0.070 176.042 175.900 0.352 0.000 1.038 228 Y CA -1.624 56.671 58.100 0.324 0.000 1.100 228 Y CB 1.363 39.992 38.460 0.281 0.000 1.281 228 Y HN -0.132 nan 8.280 nan 0.000 0.488 229 I N 0.834 121.700 120.570 0.493 0.000 2.533 229 I HA 0.621 4.697 4.170 -0.157 0.000 0.290 229 I C -2.064 174.263 176.117 0.349 0.000 1.056 229 I CA -1.085 60.373 61.300 0.263 0.000 1.057 229 I CB 2.013 39.954 38.000 -0.099 0.000 1.240 229 I HN 0.516 nan 8.210 nan 0.000 0.423 230 L N 6.762 128.165 121.223 0.299 0.000 2.282 230 L HA 0.892 5.138 4.340 -0.157 0.000 0.288 230 L C -0.296 176.610 176.870 0.060 0.000 1.033 230 L CA 0.093 55.052 54.840 0.199 0.000 0.807 230 L CB 1.222 43.306 42.059 0.042 0.000 1.209 230 L HN 0.886 nan 8.230 nan 0.000 0.423 231 A N 4.161 127.055 122.820 0.124 0.000 2.454 231 A HA 0.962 5.188 4.320 -0.157 0.000 0.302 231 A C -1.163 176.510 177.584 0.148 0.000 1.079 231 A CA -0.202 51.867 52.037 0.054 0.000 0.731 231 A CB 1.557 20.550 19.000 -0.012 0.000 1.299 231 A HN 1.007 nan 8.150 nan 0.000 0.413 232 A N 0.882 123.800 122.820 0.163 0.000 2.342 232 A HA 0.864 5.090 4.320 -0.157 0.000 0.323 232 A C 0.012 177.670 177.584 0.122 0.000 1.125 232 A CA -0.067 52.065 52.037 0.157 0.000 0.785 232 A CB 0.880 19.990 19.000 0.183 0.000 1.221 232 A HN 1.548 nan 8.150 nan 0.000 0.463 233 T N -0.230 114.388 114.554 0.108 0.000 2.887 233 T HA 0.489 4.744 4.350 -0.157 0.000 0.288 233 T C -0.129 174.605 174.700 0.055 0.000 1.021 233 T CA -0.593 61.558 62.100 0.084 0.000 1.000 233 T CB 1.056 69.973 68.868 0.083 0.000 1.034 233 T HN 0.245 nan 8.240 nan 0.000 0.467 234 L N 2.776 124.026 121.223 0.044 0.000 2.933 234 L HA 0.199 4.445 4.340 -0.157 0.000 0.258 234 L C 0.662 177.517 176.870 -0.025 0.000 1.253 234 L CA 0.579 55.421 54.840 0.003 0.000 1.096 234 L CB -1.372 40.678 42.059 -0.015 0.000 1.432 234 L HN 0.827 nan 8.230 nan 0.000 0.418 235 D N -2.912 117.476 120.400 -0.020 0.000 2.819 235 D HA 0.074 4.620 4.640 -0.157 0.000 0.326 235 D C 0.051 176.315 176.300 -0.060 0.000 1.408 235 D CA -0.405 53.574 54.000 -0.035 0.000 0.811 235 D CB -0.354 40.438 40.800 -0.014 0.000 1.148 235 D HN 0.061 nan 8.370 nan 0.000 0.457 236 N N -0.408 118.222 118.700 -0.115 0.000 2.776 236 N HA -0.128 4.518 4.740 -0.157 0.000 0.250 236 N C -0.888 174.533 175.510 -0.148 0.000 1.112 236 N CA 1.137 54.032 53.050 -0.258 0.000 0.733 236 N CB -1.765 36.591 38.487 -0.219 0.000 1.097 236 N HN 0.401 nan 8.380 nan 0.000 0.558 237 T N 0.812 115.370 114.554 0.006 0.000 2.886 237 T HA 0.657 4.912 4.350 -0.157 0.000 0.292 237 T C 0.273 175.048 174.700 0.126 0.000 1.012 237 T CA -0.532 61.624 62.100 0.094 0.000 0.982 237 T CB 2.338 71.231 68.868 0.041 0.000 1.018 237 T HN 0.056 nan 8.240 nan 0.000 0.451 238 L N 2.820 124.087 121.223 0.073 0.000 2.334 238 L HA 0.656 4.902 4.340 -0.157 0.000 0.276 238 L C -0.110 176.802 176.870 0.070 0.000 1.014 238 L CA -0.845 54.002 54.840 0.010 0.000 0.815 238 L CB 1.649 43.563 42.059 -0.242 0.000 1.268 238 L HN 0.424 nan 8.230 nan 0.000 0.428 239 K N 2.699 123.178 120.400 0.133 0.000 2.422 239 K HA 0.567 4.792 4.320 -0.157 0.000 0.251 239 K C -1.576 175.155 176.600 0.218 0.000 0.933 239 K CA -0.853 55.501 56.287 0.112 0.000 0.798 239 K CB 2.867 35.423 32.500 0.094 0.000 1.238 239 K HN 0.200 nan 8.250 nan 0.000 0.428 240 L N 2.581 123.888 121.223 0.139 0.000 2.272 240 L HA 0.499 4.744 4.340 -0.157 0.000 0.289 240 L C -1.788 175.194 176.870 0.187 0.000 1.032 240 L CA -0.071 54.916 54.840 0.245 0.000 0.810 240 L CB 0.377 42.573 42.059 0.228 0.000 1.205 240 L HN 0.526 nan 8.230 nan 0.000 0.422 241 W N 3.490 124.915 121.300 0.208 0.000 2.573 241 W HA 0.340 4.903 4.660 -0.161 0.000 0.326 241 W C -0.159 176.555 176.519 0.325 0.000 1.049 241 W CA -0.467 56.999 57.345 0.201 0.000 1.220 241 W CB 1.192 30.738 29.460 0.144 0.000 1.373 241 W HN 0.458 nan 8.180 nan 0.000 0.507 242 D N 2.702 123.393 120.400 0.486 0.000 2.374 242 D HA -0.084 4.462 4.640 -0.157 0.000 0.240 242 D C 0.849 177.323 176.300 0.291 0.000 1.229 242 D CA -0.090 54.131 54.000 0.368 0.000 0.895 242 D CB 0.399 41.342 40.800 0.238 0.000 1.046 242 D HN 0.480 nan 8.370 nan 0.000 0.498 243 Y N 4.025 124.434 120.300 0.182 0.000 2.181 243 Y HA -0.255 4.201 4.550 -0.156 0.000 0.288 243 Y C 2.019 177.969 175.900 0.084 0.000 1.146 243 Y CA 2.123 60.304 58.100 0.136 0.000 1.164 243 Y CB -0.564 37.975 38.460 0.132 0.000 0.982 243 Y HN 0.365 nan 8.280 nan 0.000 0.515 244 S N 0.735 115.996 115.700 -0.733 0.000 2.349 244 S HA -0.231 4.145 4.470 -0.157 0.000 0.216 244 S C 1.830 176.271 174.600 -0.266 0.000 1.033 244 S CA 1.457 59.256 58.200 -0.669 0.000 1.021 244 S CB -0.802 62.130 63.200 -0.446 0.000 0.968 244 S HN 0.567 nan 8.310 nan 0.000 0.426 245 K N 1.486 121.812 120.400 -0.123 0.000 2.442 245 K HA 0.091 4.317 4.320 -0.157 0.000 0.199 245 K C 1.194 177.813 176.600 0.032 0.000 1.044 245 K CA 0.426 56.694 56.287 -0.032 0.000 0.941 245 K CB -0.999 31.505 32.500 0.006 0.000 0.759 245 K HN 0.683 nan 8.250 nan 0.000 0.472 246 G N 2.423 111.269 108.800 0.077 0.000 2.366 246 G HA2 -0.315 3.550 3.960 -0.157 0.000 0.299 246 G HA3 -0.315 3.550 3.960 -0.157 0.000 0.299 246 G C -0.460 174.634 174.900 0.323 0.000 1.020 246 G CA 0.384 45.625 45.100 0.235 0.000 1.026 246 G HN 0.300 nan 8.290 nan 0.000 0.512 247 K N -0.293 120.257 120.400 0.249 0.000 2.394 247 K HA 0.449 4.675 4.320 -0.157 0.000 0.260 247 K C 0.551 177.074 176.600 -0.129 0.000 0.967 247 K CA -0.821 55.498 56.287 0.053 0.000 0.855 247 K CB 1.262 33.778 32.500 0.027 0.000 1.101 247 K HN 0.302 nan 8.250 nan 0.000 0.433 248 C N 4.910 123.841 119.300 -0.616 0.000 2.676 248 C HA 0.259 4.625 4.460 -0.157 0.000 0.416 248 C C 1.140 175.894 174.990 -0.394 0.000 1.299 248 C CA -0.156 58.326 59.018 -0.893 0.000 2.048 248 C CB -0.759 26.244 27.740 -1.228 0.000 2.713 248 C HN 0.934 nan 8.230 nan 0.000 0.624 249 L N 3.400 124.445 121.223 -0.297 0.000 3.383 249 L HA 0.346 4.591 4.340 -0.157 0.000 0.169 249 L C 0.552 177.300 176.870 -0.204 0.000 1.161 249 L CA -0.312 54.425 54.840 -0.172 0.000 0.847 249 L CB -0.757 41.259 42.059 -0.072 0.000 1.514 249 L HN 0.401 nan 8.230 nan 0.000 0.582 250 K N 1.399 121.673 120.400 -0.210 0.000 2.118 250 K HA 0.521 4.747 4.320 -0.157 0.000 0.264 250 K C -0.758 175.560 176.600 -0.470 0.000 1.000 250 K CA -0.040 56.031 56.287 -0.359 0.000 0.929 250 K CB 1.661 33.942 32.500 -0.364 0.000 1.021 250 K HN 0.047 nan 8.250 nan 0.000 0.463 251 T N 1.796 115.953 114.554 -0.662 0.000 2.916 251 T HA 0.493 4.748 4.350 -0.157 0.000 0.298 251 T C -1.312 172.934 174.700 -0.756 0.000 1.031 251 T CA -0.622 61.164 62.100 -0.523 0.000 0.993 251 T CB 0.532 69.230 68.868 -0.282 0.000 1.045 251 T HN 0.294 nan 8.240 nan 0.000 0.454 252 Y N 1.669 121.765 120.300 -0.340 0.000 2.338 252 Y HA 0.617 5.075 4.550 -0.154 0.000 0.333 252 Y C 0.842 176.542 175.900 -0.334 0.000 0.968 252 Y CA -0.912 56.833 58.100 -0.593 0.000 1.123 252 Y CB 1.938 39.552 38.460 -1.411 0.000 1.165 252 Y HN 0.773 nan 8.280 nan 0.000 0.452 253 T N -1.730 112.918 114.554 0.156 0.000 2.716 253 T HA 0.793 5.048 4.350 -0.157 0.000 0.286 253 T C 0.626 175.646 174.700 0.533 0.000 1.052 253 T CA -0.349 61.946 62.100 0.325 0.000 1.024 253 T CB 1.690 70.647 68.868 0.148 0.000 1.349 253 T HN 1.096 nan 8.240 nan 0.000 0.525 254 G N 0.510 109.517 108.800 0.346 0.000 2.391 254 G HA2 -0.123 3.743 3.960 -0.157 0.000 0.204 254 G HA3 -0.123 3.743 3.960 -0.157 0.000 0.204 254 G C 0.329 175.277 174.900 0.079 0.000 1.012 254 G CA 0.384 45.643 45.100 0.264 0.000 0.651 254 G HN 1.382 nan 8.290 nan 0.000 0.494 255 H N 0.851 119.733 119.070 -0.313 0.000 2.294 255 H HA 0.771 5.226 4.556 -0.169 0.000 0.318 255 H C -0.108 175.042 175.328 -0.297 0.000 1.644 255 H CA 0.254 55.756 56.048 -0.910 0.000 1.466 255 H CB 0.581 29.723 29.762 -1.033 0.000 1.735 255 H HN 0.354 nan 8.280 nan 0.000 0.676 256 K N 0.423 120.571 120.400 -0.421 0.000 2.578 256 K HA 0.247 4.473 4.320 -0.157 0.000 0.250 256 K C -1.492 174.980 176.600 -0.213 0.000 0.955 256 K CA -0.577 55.539 56.287 -0.285 0.000 0.825 256 K CB 0.728 33.182 32.500 -0.077 0.000 1.151 256 K HN 0.627 nan 8.250 nan 0.000 0.432 257 N N 3.317 121.868 118.700 -0.248 0.000 2.629 257 N HA 0.186 4.832 4.740 -0.157 0.000 0.277 257 N C -1.140 174.323 175.510 -0.079 0.000 1.188 257 N CA -0.260 52.732 53.050 -0.097 0.000 0.835 257 N CB 1.338 39.798 38.487 -0.045 0.000 1.420 257 N HN 0.773 nan 8.380 nan 0.000 0.542 258 E N 1.522 121.685 120.200 -0.062 0.000 2.712 258 E HA 0.140 4.395 4.350 -0.157 0.000 0.221 258 E C 0.382 176.900 176.600 -0.137 0.000 0.943 258 E CA 0.109 56.457 56.400 -0.087 0.000 1.259 258 E CB 1.321 30.970 29.700 -0.085 0.000 1.167 258 E HN 0.486 nan 8.360 nan 0.000 0.569 259 K N -0.371 119.922 120.400 -0.178 0.000 2.770 259 K HA 0.141 4.366 4.320 -0.157 0.000 0.195 259 K C -0.597 175.750 176.600 -0.420 0.000 1.515 259 K CA 0.054 56.111 56.287 -0.384 0.000 1.199 259 K CB 0.751 32.885 32.500 -0.610 0.000 1.681 259 K HN -0.123 nan 8.250 nan 0.000 0.586 260 Y N 0.633 120.928 120.300 -0.008 0.000 2.457 260 Y HA 0.321 4.852 4.550 -0.033 0.000 0.333 260 Y C -0.161 175.765 175.900 0.043 0.000 1.119 260 Y CA -1.138 56.967 58.100 0.008 0.000 1.143 260 Y CB 1.326 39.782 38.460 -0.007 0.000 1.230 260 Y HN -0.026 nan 8.280 nan 0.000 0.469 261 C N 4.763 124.198 119.300 0.225 0.000 2.383 261 C HA 0.366 4.732 4.460 -0.157 0.000 0.350 261 C C 0.401 175.471 174.990 0.134 0.000 1.173 261 C CA -0.900 58.218 59.018 0.165 0.000 1.645 261 C CB -2.445 25.365 27.740 0.117 0.000 2.221 261 C HN 0.478 nan 8.230 nan 0.000 0.528 262 I N 3.616 124.241 120.570 0.092 0.000 2.315 262 I HA 0.230 4.306 4.170 -0.157 0.000 0.291 262 I C 0.254 176.269 176.117 -0.169 0.000 1.006 262 I CA -0.298 61.014 61.300 0.019 0.000 1.265 262 I CB 0.676 38.701 38.000 0.041 0.000 1.387 262 I HN 0.477 nan 8.210 nan 0.000 0.475 263 F N 5.904 125.664 119.950 -0.318 0.000 2.529 263 F HA 0.418 4.829 4.527 -0.194 0.000 0.365 263 F C 0.569 175.915 175.800 -0.756 0.000 1.102 263 F CA 0.131 57.718 58.000 -0.689 0.000 1.271 263 F CB 0.629 39.458 39.000 -0.285 0.000 1.120 263 F HN 0.499 nan 8.300 nan 0.000 0.579 264 A N 5.443 127.387 122.820 -1.460 0.000 2.387 264 A HA 0.738 4.964 4.320 -0.157 0.000 0.303 264 A C -1.144 176.269 177.584 -0.285 0.000 1.145 264 A CA -0.831 50.833 52.037 -0.621 0.000 0.801 264 A CB 1.390 20.069 19.000 -0.535 0.000 1.342 264 A HN 0.766 nan 8.150 nan 0.000 0.440 265 N N -0.637 118.009 118.700 -0.091 0.000 2.416 265 N HA 0.457 5.103 4.740 -0.157 0.000 0.276 265 N C -1.890 173.594 175.510 -0.045 0.000 1.261 265 N CA -0.262 52.840 53.050 0.087 0.000 0.790 265 N CB 1.538 40.153 38.487 0.214 0.000 1.554 265 N HN 0.456 nan 8.380 nan 0.000 0.481 266 F N 0.849 120.890 119.950 0.152 0.000 2.411 266 F HA 0.225 4.660 4.527 -0.154 0.000 0.355 266 F C 1.191 177.086 175.800 0.158 0.000 1.117 266 F CA -0.213 57.866 58.000 0.131 0.000 1.139 266 F CB 1.181 40.264 39.000 0.139 0.000 1.120 266 F HN 0.184 nan 8.300 nan 0.000 0.493 267 S N 3.246 119.133 115.700 0.311 0.000 2.433 267 S HA 0.552 4.928 4.470 -0.157 0.000 0.310 267 S C 0.054 174.791 174.600 0.229 0.000 1.097 267 S CA -0.534 57.853 58.200 0.312 0.000 1.103 267 S CB 0.887 64.344 63.200 0.429 0.000 0.992 267 S HN 0.641 nan 8.310 nan 0.000 0.469 268 V N 2.546 122.575 119.914 0.191 0.000 3.355 268 V HA 0.292 4.318 4.120 -0.157 0.000 0.330 268 V C 1.025 177.174 176.094 0.091 0.000 1.479 268 V CA 0.399 62.757 62.300 0.097 0.000 1.150 268 V CB -0.416 31.467 31.823 0.099 0.000 1.044 268 V HN 0.809 nan 8.190 nan 0.000 0.501 269 T N -2.746 111.895 114.554 0.146 0.000 3.035 269 T HA 0.390 4.645 4.350 -0.157 0.000 0.259 269 T C 1.342 176.115 174.700 0.122 0.000 1.078 269 T CA 1.246 63.425 62.100 0.131 0.000 1.132 269 T CB 0.474 69.439 68.868 0.161 0.000 0.900 269 T HN 0.757 nan 8.240 nan 0.000 0.480 270 G N 1.033 109.932 108.800 0.164 0.000 2.887 270 G HA2 0.588 4.454 3.960 -0.157 0.000 0.210 270 G HA3 0.588 4.454 3.960 -0.157 0.000 0.210 270 G C 0.721 175.663 174.900 0.070 0.000 1.964 270 G CA -0.033 45.163 45.100 0.160 0.000 0.738 270 G HN 0.575 nan 8.290 nan 0.000 0.790 271 G N -0.421 108.443 108.800 0.107 0.000 2.468 271 G HA2 0.450 4.315 3.960 -0.157 0.000 0.264 271 G HA3 0.450 4.315 3.960 -0.157 0.000 0.264 271 G C -0.591 173.791 174.900 -0.864 0.000 1.460 271 G CA -0.171 44.642 45.100 -0.479 0.000 1.060 271 G HN 0.284 nan 8.290 nan 0.000 0.543 272 K N 0.065 119.668 120.400 -1.329 0.000 2.483 272 K HA 0.354 4.579 4.320 -0.157 0.000 0.256 272 K C -1.468 174.656 176.600 -0.793 0.000 0.961 272 K CA -0.278 55.542 56.287 -0.779 0.000 0.873 272 K CB 1.536 33.837 32.500 -0.331 0.000 1.107 272 K HN 0.594 nan 8.250 nan 0.000 0.432 273 W N 2.760 124.142 121.300 0.136 0.000 3.017 273 W HA 0.597 5.161 4.660 -0.160 0.000 0.341 273 W C -0.295 176.241 176.519 0.027 0.000 1.180 273 W CA -1.027 56.383 57.345 0.108 0.000 1.097 273 W CB 0.877 30.408 29.460 0.118 0.000 1.468 273 W HN 0.048 nan 8.180 nan 0.000 0.584 274 I N 2.511 123.229 120.570 0.247 0.000 2.410 274 I HA 0.335 4.411 4.170 -0.157 0.000 0.286 274 I C -0.749 175.488 176.117 0.201 0.000 1.009 274 I CA -0.962 60.323 61.300 -0.025 0.000 1.111 274 I CB 1.083 38.755 38.000 -0.546 0.000 1.262 274 I HN 0.155 nan 8.210 nan 0.000 0.443 275 V N 5.057 125.024 119.914 0.089 0.000 2.427 275 V HA 0.577 4.603 4.120 -0.157 0.000 0.286 275 V C 0.216 176.345 176.094 0.059 0.000 1.034 275 V CA -0.327 62.016 62.300 0.073 0.000 0.893 275 V CB 1.808 33.639 31.823 0.014 0.000 0.982 275 V HN 0.844 nan 8.190 nan 0.000 0.452 276 S N 2.781 118.549 115.700 0.115 0.000 2.546 276 S HA 0.754 5.129 4.470 -0.157 0.000 0.274 276 S C 0.201 174.843 174.600 0.069 0.000 1.121 276 S CA 0.017 58.249 58.200 0.054 0.000 0.887 276 S CB 1.708 64.935 63.200 0.046 0.000 1.094 276 S HN 1.123 nan 8.310 nan 0.000 0.474 277 G N 1.358 110.181 108.800 0.038 0.000 2.647 277 G HA2 0.478 4.344 3.960 -0.157 0.000 0.271 277 G HA3 0.478 4.344 3.960 -0.157 0.000 0.271 277 G C -0.322 174.666 174.900 0.146 0.000 1.300 277 G CA 0.080 45.216 45.100 0.059 0.000 0.997 277 G HN 1.113 nan 8.290 nan 0.000 0.533 278 S N -1.983 113.804 115.700 0.145 0.000 2.560 278 S HA 0.199 4.575 4.470 -0.157 0.000 0.283 278 S C 0.154 174.833 174.600 0.132 0.000 1.141 278 S CA -0.483 57.828 58.200 0.185 0.000 0.902 278 S CB 1.368 64.754 63.200 0.310 0.000 1.104 278 S HN 0.601 nan 8.310 nan 0.000 0.454 279 E N 1.438 121.705 120.200 0.113 0.000 2.515 279 E HA -0.057 4.199 4.350 -0.157 0.000 0.201 279 E C 0.165 176.825 176.600 0.099 0.000 1.071 279 E CA 0.782 57.248 56.400 0.111 0.000 0.880 279 E CB -0.076 29.706 29.700 0.137 0.000 0.828 279 E HN 0.621 nan 8.360 nan 0.000 0.540 280 D N -0.793 119.683 120.400 0.127 0.000 2.427 280 D HA 0.013 4.559 4.640 -0.157 0.000 0.224 280 D C -0.054 176.315 176.300 0.114 0.000 1.157 280 D CA -0.397 53.678 54.000 0.124 0.000 0.828 280 D CB 0.017 40.911 40.800 0.156 0.000 0.974 280 D HN -0.127 nan 8.370 nan 0.000 0.498 281 N N -0.797 117.964 118.700 0.103 0.000 2.936 281 N HA -0.167 4.479 4.740 -0.157 0.000 0.236 281 N C -0.512 175.067 175.510 0.115 0.000 0.930 281 N CA 0.654 53.764 53.050 0.099 0.000 0.966 281 N CB -1.379 37.164 38.487 0.093 0.000 1.090 281 N HN 0.402 nan 8.380 nan 0.000 0.592 282 L N 0.735 122.019 121.223 0.102 0.000 2.360 282 L HA 0.560 4.806 4.340 -0.157 0.000 0.271 282 L C 0.514 177.394 176.870 0.016 0.000 1.057 282 L CA -1.032 53.802 54.840 -0.010 0.000 0.803 282 L CB 1.540 43.478 42.059 -0.202 0.000 1.207 282 L HN -0.227 nan 8.230 nan 0.000 0.445 283 V N 1.669 121.491 119.914 -0.154 0.000 2.407 283 V HA 0.245 4.271 4.120 -0.157 0.000 0.278 283 V C -0.682 175.223 176.094 -0.316 0.000 1.037 283 V CA -0.504 61.689 62.300 -0.178 0.000 0.900 283 V CB 0.727 32.328 31.823 -0.371 0.000 0.983 283 V HN 0.355 nan 8.190 nan 0.000 0.459 284 Y N 4.598 124.697 120.300 -0.334 0.000 2.342 284 Y HA 0.648 5.098 4.550 -0.166 0.000 0.334 284 Y C 0.282 175.790 175.900 -0.655 0.000 1.067 284 Y CA -0.703 57.043 58.100 -0.589 0.000 1.128 284 Y CB 1.532 39.498 38.460 -0.824 0.000 1.200 284 Y HN 0.448 nan 8.280 nan 0.000 0.464 285 I N 3.029 123.252 120.570 -0.579 0.000 2.465 285 I HA 0.287 4.363 4.170 -0.157 0.000 0.291 285 I C -0.941 174.962 176.117 -0.357 0.000 1.014 285 I CA -0.782 60.298 61.300 -0.365 0.000 1.093 285 I CB 1.560 39.359 38.000 -0.335 0.000 1.267 285 I HN 0.425 nan 8.210 nan 0.000 0.431 286 W N 3.753 125.081 121.300 0.047 0.000 2.706 286 W HA 0.305 4.862 4.660 -0.172 0.000 0.346 286 W C 0.042 176.762 176.519 0.335 0.000 1.071 286 W CA -0.578 56.857 57.345 0.151 0.000 1.206 286 W CB 1.680 31.208 29.460 0.113 0.000 1.413 286 W HN 0.432 nan 8.180 nan 0.000 0.542 287 N N 2.544 121.609 118.700 0.608 0.000 2.475 287 N HA -0.030 4.616 4.740 -0.157 0.000 0.267 287 N C 0.745 176.535 175.510 0.467 0.000 1.169 287 N CA 0.076 53.474 53.050 0.581 0.000 0.947 287 N CB 1.234 39.976 38.487 0.425 0.000 1.061 287 N HN 0.443 nan 8.380 nan 0.000 0.466 288 L N 4.430 125.837 121.223 0.307 0.000 2.043 288 L HA -0.215 4.031 4.340 -0.157 0.000 0.212 288 L C 2.035 179.070 176.870 0.275 0.000 1.075 288 L CA 1.798 56.797 54.840 0.265 0.000 0.752 288 L CB -0.173 41.950 42.059 0.107 0.000 0.891 288 L HN 0.619 nan 8.230 nan 0.000 0.432 289 Q N -1.003 118.892 119.800 0.158 0.000 2.061 289 Q HA -0.063 4.182 4.340 -0.157 0.000 0.195 289 Q C 2.282 178.327 176.000 0.074 0.000 0.967 289 Q CA 2.012 57.866 55.803 0.085 0.000 0.829 289 Q CB -0.946 27.819 28.738 0.045 0.000 0.900 289 Q HN 0.709 nan 8.270 nan 0.000 0.450 290 T N -1.197 113.428 114.554 0.118 0.000 2.951 290 T HA -0.035 4.221 4.350 -0.157 0.000 0.268 290 T C 0.604 175.360 174.700 0.093 0.000 1.073 290 T CA 0.932 63.090 62.100 0.097 0.000 1.134 290 T CB -0.036 68.907 68.868 0.125 0.000 0.884 290 T HN 0.390 nan 8.240 nan 0.000 0.479 291 K N 0.576 121.083 120.400 0.178 0.000 3.391 291 K HA -0.144 4.081 4.320 -0.157 0.000 0.307 291 K C -0.371 176.458 176.600 0.381 0.000 1.304 291 K CA 0.856 57.250 56.287 0.178 0.000 0.904 291 K CB -1.863 30.492 32.500 -0.242 0.000 1.293 291 K HN 0.622 nan 8.250 nan 0.000 0.470 292 E N 0.767 121.180 120.200 0.356 0.000 2.266 292 E HA 0.292 4.548 4.350 -0.157 0.000 0.277 292 E C 0.185 176.965 176.600 0.300 0.000 1.018 292 E CA -0.690 55.891 56.400 0.301 0.000 0.840 292 E CB 0.943 30.749 29.700 0.177 0.000 1.082 292 E HN 0.127 nan 8.360 nan 0.000 0.395 293 I N 3.341 123.989 120.570 0.130 0.000 2.581 293 I HA -0.091 3.984 4.170 -0.157 0.000 0.285 293 I C 1.366 177.417 176.117 -0.110 0.000 1.129 293 I CA 0.123 61.324 61.300 -0.165 0.000 1.397 293 I CB 0.292 38.173 38.000 -0.199 0.000 1.399 293 I HN 0.432 nan 8.210 nan 0.000 0.537 294 V N 2.237 122.061 119.914 -0.151 0.000 3.660 294 V HA 0.280 4.305 4.120 -0.157 0.000 0.276 294 V C 0.345 176.286 176.094 -0.255 0.000 1.317 294 V CA 0.295 62.501 62.300 -0.157 0.000 1.097 294 V CB -0.155 31.575 31.823 -0.156 0.000 0.863 294 V HN 0.902 nan 8.190 nan 0.000 0.438 295 Q N 0.155 119.762 119.800 -0.321 0.000 2.594 295 Q HA 0.493 4.739 4.340 -0.157 0.000 0.278 295 Q C -1.981 173.756 176.000 -0.439 0.000 0.961 295 Q CA -0.652 54.950 55.803 -0.336 0.000 0.844 295 Q CB 2.132 30.680 28.738 -0.317 0.000 1.475 295 Q HN 0.461 nan 8.270 nan 0.000 0.389 296 K N 3.108 123.247 120.400 -0.435 0.000 2.601 296 K HA 0.426 4.652 4.320 -0.157 0.000 0.249 296 K C -1.204 175.117 176.600 -0.464 0.000 0.966 296 K CA -0.515 55.430 56.287 -0.569 0.000 0.827 296 K CB 1.473 33.560 32.500 -0.688 0.000 1.178 296 K HN 0.488 nan 8.250 nan 0.000 0.437 297 L N 3.243 124.139 121.223 -0.546 0.000 2.261 297 L HA 0.301 4.547 4.340 -0.157 0.000 0.289 297 L C 0.345 177.000 176.870 -0.357 0.000 1.059 297 L CA -0.493 53.976 54.840 -0.618 0.000 0.816 297 L CB 0.765 42.030 42.059 -1.323 0.000 1.191 297 L HN 0.540 nan 8.230 nan 0.000 0.431 298 Q N 1.853 121.576 119.800 -0.129 0.000 2.260 298 Q HA 0.528 4.774 4.340 -0.157 0.000 0.242 298 Q C 0.627 176.755 176.000 0.214 0.000 0.932 298 Q CA 0.592 56.407 55.803 0.020 0.000 0.891 298 Q CB 1.548 30.282 28.738 -0.007 0.000 1.222 298 Q HN 0.828 nan 8.270 nan 0.000 0.453 299 G N 1.757 110.650 108.800 0.155 0.000 3.819 299 G HA2 -0.100 3.766 3.960 -0.157 0.000 0.210 299 G HA3 -0.100 3.766 3.960 -0.157 0.000 0.210 299 G C -0.153 174.732 174.900 -0.025 0.000 1.018 299 G CA -0.494 44.651 45.100 0.075 0.000 0.882 299 G HN 0.658 nan 8.290 nan 0.000 0.377 300 H N 0.935 120.084 119.070 0.131 0.000 2.597 300 H HA 0.468 4.958 4.556 -0.109 0.000 0.370 300 H C 1.226 176.578 175.328 0.040 0.000 1.281 300 H CA 1.392 57.484 56.048 0.074 0.000 1.422 300 H CB 1.450 31.262 29.762 0.082 0.000 1.524 300 H HN 0.340 nan 8.280 nan 0.000 0.607 301 T N -2.656 112.005 114.554 0.178 0.000 3.111 301 T HA 0.165 4.421 4.350 -0.157 0.000 0.284 301 T C 0.038 174.777 174.700 0.065 0.000 0.983 301 T CA -0.381 61.773 62.100 0.090 0.000 0.900 301 T CB 0.580 69.483 68.868 0.058 0.000 1.132 301 T HN 0.400 nan 8.240 nan 0.000 0.531 302 D N 0.165 120.603 120.400 0.063 0.000 2.643 302 D HA 0.400 4.946 4.640 -0.157 0.000 0.283 302 D C -0.560 175.720 176.300 -0.033 0.000 1.242 302 D CA -0.620 53.382 54.000 0.004 0.000 0.863 302 D CB 2.330 43.113 40.800 -0.029 0.000 1.382 302 D HN -0.037 nan 8.370 nan 0.000 0.444 303 V N 0.932 120.801 119.914 -0.075 0.000 2.790 303 V HA -0.019 4.007 4.120 -0.157 0.000 0.304 303 V C 0.349 176.351 176.094 -0.154 0.000 1.142 303 V CA 0.176 62.416 62.300 -0.101 0.000 1.282 303 V CB 0.482 32.174 31.823 -0.217 0.000 0.877 303 V HN 0.280 nan 8.190 nan 0.000 0.504 304 V N 7.080 126.930 119.914 -0.108 0.000 2.339 304 V HA 0.160 4.186 4.120 -0.157 0.000 0.261 304 V C 0.831 176.862 176.094 -0.105 0.000 1.058 304 V CA 0.004 62.205 62.300 -0.165 0.000 0.897 304 V CB 0.866 32.622 31.823 -0.112 0.000 1.052 304 V HN 0.814 nan 8.190 nan 0.000 0.480 305 I N 4.138 124.623 120.570 -0.142 0.000 3.030 305 I HA 0.177 4.253 4.170 -0.157 0.000 0.270 305 I C 0.911 177.008 176.117 -0.033 0.000 1.211 305 I CA 0.849 62.090 61.300 -0.098 0.000 1.479 305 I CB 0.407 38.319 38.000 -0.146 0.000 1.105 305 I HN 0.632 nan 8.210 nan 0.000 0.447 306 S N -0.937 114.737 115.700 -0.043 0.000 2.542 306 S HA 0.652 5.027 4.470 -0.157 0.000 0.276 306 S C -0.547 174.049 174.600 -0.007 0.000 1.148 306 S CA -0.047 58.152 58.200 -0.001 0.000 0.886 306 S CB 0.719 63.893 63.200 -0.043 0.000 1.109 306 S HN 0.310 nan 8.310 nan 0.000 0.458 307 T N 0.960 115.538 114.554 0.040 0.000 2.896 307 T HA 0.950 5.206 4.350 -0.157 0.000 0.297 307 T C -0.378 174.376 174.700 0.091 0.000 1.108 307 T CA -0.482 61.654 62.100 0.060 0.000 1.004 307 T CB 1.439 70.343 68.868 0.060 0.000 1.159 307 T HN 1.478 nan 8.240 nan 0.000 0.499 308 A N 0.232 123.140 122.820 0.146 0.000 2.566 308 A HA 0.773 4.999 4.320 -0.157 0.000 0.292 308 A C -0.953 176.904 177.584 0.454 0.000 1.112 308 A CA -0.900 51.292 52.037 0.259 0.000 0.707 308 A CB 1.235 20.337 19.000 0.170 0.000 1.302 308 A HN 1.106 nan 8.150 nan 0.000 0.409 309 C N 1.118 120.686 119.300 0.445 0.000 2.408 309 C HA 0.554 4.919 4.460 -0.157 0.000 0.321 309 C C 0.233 175.280 174.990 0.095 0.000 1.245 309 C CA -0.545 58.651 59.018 0.297 0.000 1.523 309 C CB 0.616 28.500 27.740 0.241 0.000 2.178 309 C HN 0.925 nan 8.230 nan 0.000 0.488 310 H N 3.588 122.385 119.070 -0.455 0.000 2.928 310 H HA 0.058 4.518 4.556 -0.159 0.000 0.338 310 H C -1.578 173.605 175.328 -0.241 0.000 1.047 310 H CA -0.277 55.290 56.048 -0.801 0.000 1.435 310 H CB 1.358 30.625 29.762 -0.826 0.000 1.428 310 H HN 0.429 nan 8.280 nan 0.000 0.590 311 P HA -0.101 nan 4.420 nan 0.000 0.220 311 P C 0.942 178.191 177.300 -0.085 0.000 1.148 311 P CA 1.850 64.808 63.100 -0.236 0.000 0.803 311 P CB 0.376 31.904 31.700 -0.287 0.000 0.782 312 T N -6.600 107.954 114.554 -0.001 0.000 3.057 312 T HA 0.165 4.421 4.350 -0.157 0.000 0.254 312 T C 0.646 175.484 174.700 0.230 0.000 0.965 312 T CA -0.170 62.014 62.100 0.140 0.000 0.978 312 T CB 0.015 68.962 68.868 0.132 0.000 1.169 312 T HN -0.140 nan 8.240 nan 0.000 0.489 313 E N 2.567 123.022 120.200 0.426 0.000 2.283 313 E HA 0.367 4.622 4.350 -0.157 0.000 0.271 313 E C -0.534 176.164 176.600 0.162 0.000 1.031 313 E CA -0.594 55.913 56.400 0.178 0.000 0.868 313 E CB 0.597 30.272 29.700 -0.041 0.000 1.094 313 E HN 0.165 nan 8.360 nan 0.000 0.401 314 N N 1.780 120.564 118.700 0.141 0.000 3.167 314 N HA 0.120 4.766 4.740 -0.157 0.000 0.318 314 N C -0.445 175.276 175.510 0.352 0.000 1.268 314 N CA 0.324 53.509 53.050 0.226 0.000 1.197 314 N CB -0.493 38.035 38.487 0.069 0.000 1.464 314 N HN 0.276 nan 8.380 nan 0.000 0.555 315 I N 0.613 121.345 120.570 0.269 0.000 2.474 315 I HA 0.423 4.499 4.170 -0.157 0.000 0.294 315 I C 0.102 176.379 176.117 0.267 0.000 1.005 315 I CA -0.740 60.724 61.300 0.273 0.000 1.113 315 I CB 1.842 39.848 38.000 0.010 0.000 1.289 315 I HN -0.134 nan 8.210 nan 0.000 0.436 316 I N 4.812 125.572 120.570 0.316 0.000 2.433 316 I HA 0.548 4.624 4.170 -0.157 0.000 0.292 316 I C 0.003 176.409 176.117 0.482 0.000 1.001 316 I CA -0.519 60.938 61.300 0.262 0.000 1.119 316 I CB 1.968 39.862 38.000 -0.176 0.000 1.289 316 I HN 0.628 nan 8.210 nan 0.000 0.438 317 A N 4.931 128.046 122.820 0.492 0.000 2.304 317 A HA 0.775 5.000 4.320 -0.157 0.000 0.323 317 A C -0.224 177.483 177.584 0.204 0.000 1.195 317 A CA -0.393 51.810 52.037 0.276 0.000 0.826 317 A CB 0.944 19.888 19.000 -0.092 0.000 1.184 317 A HN 0.706 nan 8.150 nan 0.000 0.496 318 S N 0.900 116.757 115.700 0.262 0.000 2.568 318 S HA 0.923 5.299 4.470 -0.157 0.000 0.293 318 S C -0.460 174.210 174.600 0.117 0.000 1.089 318 S CA -0.090 58.248 58.200 0.231 0.000 0.945 318 S CB 1.898 65.375 63.200 0.462 0.000 1.077 318 S HN 2.138 nan 8.310 nan 0.000 0.485 319 A N 0.637 123.414 122.820 -0.072 0.000 2.572 319 A HA 0.983 5.209 4.320 -0.157 0.000 0.295 319 A C -0.535 176.871 177.584 -0.297 0.000 1.072 319 A CA -0.549 51.403 52.037 -0.143 0.000 0.691 319 A CB 1.265 20.206 19.000 -0.099 0.000 1.291 319 A HN 1.880 nan 8.150 nan 0.000 0.404 320 A N 0.713 123.378 122.820 -0.257 0.000 2.479 320 A HA 0.824 5.050 4.320 -0.157 0.000 0.296 320 A C -0.361 177.125 177.584 -0.163 0.000 1.121 320 A CA -0.605 51.272 52.037 -0.266 0.000 0.743 320 A CB 0.662 19.508 19.000 -0.257 0.000 1.323 320 A HN 0.877 nan 8.150 nan 0.000 0.415 321 L N -0.473 120.645 121.223 -0.175 0.000 2.682 321 L HA 0.241 4.487 4.340 -0.157 0.000 0.209 321 L C 1.929 178.740 176.870 -0.099 0.000 1.195 321 L CA -0.086 54.650 54.840 -0.173 0.000 0.869 321 L CB 0.088 41.983 42.059 -0.272 0.000 1.599 321 L HN 1.069 nan 8.230 nan 0.000 0.518 322 E N 0.426 120.574 120.200 -0.087 0.000 2.097 322 E HA -0.229 4.027 4.350 -0.157 0.000 0.196 322 E C 1.462 178.050 176.600 -0.019 0.000 1.000 322 E CA 1.686 58.060 56.400 -0.042 0.000 0.804 322 E CB 0.026 29.707 29.700 -0.032 0.000 0.740 322 E HN 0.452 nan 8.360 nan 0.000 0.454 323 N N 0.261 118.951 118.700 -0.018 0.000 2.521 323 N HA -0.066 4.580 4.740 -0.157 0.000 0.188 323 N C 0.631 176.149 175.510 0.013 0.000 1.146 323 N CA 0.993 54.043 53.050 0.001 0.000 0.893 323 N CB 0.228 38.717 38.487 0.004 0.000 0.975 323 N HN 0.331 nan 8.380 nan 0.000 0.451 324 D N 0.238 120.647 120.400 0.015 0.000 3.099 324 D HA 0.062 4.608 4.640 -0.157 0.000 0.291 324 D C 0.210 176.536 176.300 0.044 0.000 1.209 324 D CA 0.607 54.634 54.000 0.044 0.000 1.032 324 D CB 0.447 41.299 40.800 0.086 0.000 1.324 324 D HN -0.126 nan 8.370 nan 0.000 0.440 325 K N 0.060 120.479 120.400 0.031 0.000 3.472 325 K HA -0.144 4.081 4.320 -0.157 0.000 0.315 325 K C -0.016 176.627 176.600 0.072 0.000 1.320 325 K CA 1.177 57.491 56.287 0.045 0.000 0.962 325 K CB -2.295 30.239 32.500 0.057 0.000 1.251 325 K HN 0.493 nan 8.250 nan 0.000 0.443 326 T N -1.177 113.422 114.554 0.076 0.000 2.943 326 T HA 0.726 4.981 4.350 -0.157 0.000 0.284 326 T C 0.113 174.866 174.700 0.088 0.000 1.015 326 T CA -0.958 61.176 62.100 0.057 0.000 1.042 326 T CB 1.767 70.650 68.868 0.025 0.000 1.055 326 T HN 0.177 nan 8.240 nan 0.000 0.500 327 I N 1.739 122.281 120.570 -0.047 0.000 2.406 327 I HA 0.433 4.509 4.170 -0.157 0.000 0.290 327 I C 0.068 176.108 176.117 -0.129 0.000 0.999 327 I CA -0.829 60.420 61.300 -0.085 0.000 1.124 327 I CB 1.780 39.587 38.000 -0.321 0.000 1.289 327 I HN 0.585 nan 8.210 nan 0.000 0.441 328 K N 6.753 127.137 120.400 -0.028 0.000 2.259 328 K HA 0.739 4.964 4.320 -0.157 0.000 0.249 328 K C -1.297 175.171 176.600 -0.221 0.000 0.942 328 K CA -0.730 55.401 56.287 -0.260 0.000 0.816 328 K CB 2.463 34.640 32.500 -0.537 0.000 1.155 328 K HN 0.419 nan 8.250 nan 0.000 0.428 329 L N 2.552 123.590 121.223 -0.309 0.000 2.349 329 L HA 0.520 4.766 4.340 -0.157 0.000 0.278 329 L C -1.402 175.380 176.870 -0.146 0.000 0.996 329 L CA -0.799 54.022 54.840 -0.033 0.000 0.825 329 L CB 0.831 42.991 42.059 0.169 0.000 1.243 329 L HN 0.540 nan 8.230 nan 0.000 0.412 330 W N 2.863 124.253 121.300 0.149 0.000 2.706 330 W HA 0.721 5.278 4.660 -0.173 0.000 0.346 330 W C -0.542 176.169 176.519 0.320 0.000 1.071 330 W CA -0.786 56.660 57.345 0.168 0.000 1.206 330 W CB 1.233 30.764 29.460 0.118 0.000 1.413 330 W HN 0.181 nan 8.180 nan 0.000 0.542 331 K N 1.187 121.900 120.400 0.523 0.000 2.477 331 K HA 0.761 4.987 4.320 -0.157 0.000 0.255 331 K C -0.904 175.707 176.600 0.020 0.000 0.952 331 K CA -1.058 55.427 56.287 0.330 0.000 0.826 331 K CB 2.539 35.143 32.500 0.174 0.000 1.331 331 K HN 0.359 nan 8.250 nan 0.000 0.437 332 S N -0.052 115.442 115.700 -0.343 0.000 2.618 332 S HA 0.288 4.664 4.470 -0.157 0.000 0.277 332 S C -0.612 173.813 174.600 -0.291 0.000 1.138 332 S CA -0.651 57.225 58.200 -0.539 0.000 0.844 332 S CB 1.301 63.705 63.200 -1.327 0.000 1.127 332 S HN 0.613 nan 8.310 nan 0.000 0.474 333 D N 0.724 121.003 120.400 -0.203 0.000 2.240 333 D HA 0.150 4.695 4.640 -0.157 0.000 0.206 333 D C 0.847 177.114 176.300 -0.054 0.000 0.963 333 D CA 0.701 54.643 54.000 -0.096 0.000 0.863 333 D CB -0.309 40.453 40.800 -0.064 0.000 0.973 333 D HN 0.516 nan 8.370 nan 0.000 0.501 334 C N 0.000 119.260 119.300 -0.067 0.000 2.653 334 C HA 0.000 4.366 4.460 -0.157 0.000 0.325 334 C CA 0.000 59.061 59.018 0.072 0.000 1.963 334 C CB 0.000 27.800 27.740 0.100 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568