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 1fwy_1_B DATA FIRST_RESID 3 DATA SEQUENCE NNAMSVVILA AGKGTRMYSD LPKVLHTLAG KAMVQHVIDA ANELGAAHVH DATA SEQUENCE LVYGHGGDLL KQALKDDNLN WVLQAEQLGT GHAMQQAAPF FADDEDILML DATA SEQUENCE YGDVPLISVE TLQRLRDAKP QGGIGLLTVK LDDPTGYGRI TRENGKVTGI DATA SEQUENCE VEHKDATDEQ RQIQEINTGI LIANGADMKR WLAKLTNNNA QGEYYITDII DATA SEQUENCE ALAYQEGREI VAVHPQRLSE VEGVNNRLQL SRLERVYQSE QAEKLLLAGV DATA SEQUENCE MLRDPARFDL RGTLTHGRDV EIDTNVIIEG NVTLGHRVKI GTGCVIKNSV DATA SEQUENCE IGDDcEISPY TVVEDANLAA AcTI 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.509 175.510 -0.001 0.000 1.280 3 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 3 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 4 N N 0.700 119.400 118.700 0.001 0.000 2.206 4 N HA 0.065 4.805 4.740 0.000 0.000 0.226 4 N C 0.312 175.823 175.510 0.001 0.000 1.272 4 N CA 0.735 53.787 53.050 0.002 0.000 0.863 4 N CB 0.311 38.800 38.487 0.004 0.000 1.092 4 N HN 0.559 nan 8.380 nan 0.000 0.440 5 A N 0.141 122.965 122.820 0.006 0.000 2.322 5 A HA 0.598 4.918 4.320 0.000 0.000 0.269 5 A C 0.302 177.892 177.584 0.010 0.000 1.094 5 A CA -0.217 51.824 52.037 0.007 0.000 0.807 5 A CB 0.040 19.050 19.000 0.016 0.000 1.047 5 A HN 0.746 nan 8.150 nan 0.000 0.487 6 M N 0.021 119.625 119.600 0.007 0.000 2.603 6 M HA 0.724 5.204 4.480 0.000 0.000 0.275 6 M C -0.816 175.495 176.300 0.018 0.000 1.226 6 M CA -0.159 55.147 55.300 0.009 0.000 0.870 6 M CB 1.506 34.101 32.600 -0.009 0.000 1.716 6 M HN 0.364 nan 8.290 nan 0.000 0.482 7 S N 0.282 116.003 115.700 0.035 0.000 2.715 7 S HA 0.967 5.437 4.470 0.000 0.000 0.307 7 S C -1.413 173.203 174.600 0.026 0.000 1.119 7 S CA -0.727 57.514 58.200 0.067 0.000 0.937 7 S CB 2.314 65.649 63.200 0.224 0.000 1.150 7 S HN 0.656 nan 8.310 nan 0.000 0.521 8 V N 1.589 121.529 119.914 0.043 0.000 2.760 8 V HA 0.553 4.673 4.120 0.000 0.000 0.309 8 V C -1.040 175.123 176.094 0.115 0.000 1.077 8 V CA -0.619 61.700 62.300 0.032 0.000 0.910 8 V CB 2.029 33.849 31.823 -0.005 0.000 1.008 8 V HN 0.643 nan 8.190 nan 0.000 0.424 9 V N 5.592 125.574 119.914 0.112 0.000 2.417 9 V HA 0.552 4.672 4.120 0.000 0.000 0.291 9 V C -0.348 175.817 176.094 0.118 0.000 1.024 9 V CA -0.428 61.982 62.300 0.182 0.000 0.861 9 V CB 1.729 33.676 31.823 0.206 0.000 0.985 9 V HN 0.669 nan 8.190 nan 0.000 0.436 10 I N 5.594 126.223 120.570 0.098 0.000 2.362 10 I HA 0.397 4.567 4.170 0.000 0.000 0.289 10 I C -0.486 175.694 176.117 0.104 0.000 0.994 10 I CA -0.408 60.946 61.300 0.090 0.000 1.158 10 I CB 1.574 39.594 38.000 0.033 0.000 1.315 10 I HN 0.361 nan 8.210 nan 0.000 0.451 11 L N 6.577 127.887 121.223 0.146 0.000 2.260 11 L HA 0.523 4.863 4.340 0.000 0.000 0.289 11 L C 0.687 177.596 176.870 0.064 0.000 1.057 11 L CA -0.099 54.801 54.840 0.101 0.000 0.811 11 L CB 1.056 43.168 42.059 0.087 0.000 1.184 11 L HN 0.763 nan 8.230 nan 0.000 0.429 12 A N 2.501 125.361 122.820 0.067 0.000 2.585 12 A HA 0.556 4.876 4.320 0.000 0.000 0.281 12 A C 1.062 178.700 177.584 0.090 0.000 0.945 12 A CA 0.276 52.354 52.037 0.068 0.000 1.031 12 A CB 0.451 19.501 19.000 0.083 0.000 1.221 12 A HN 0.729 nan 8.150 nan 0.000 0.496 13 A N -0.292 122.568 122.820 0.067 0.000 2.267 13 A HA 0.520 4.840 4.320 0.000 0.000 0.213 13 A C 1.365 178.979 177.584 0.050 0.000 1.192 13 A CA 0.635 52.719 52.037 0.078 0.000 0.851 13 A CB -0.366 18.667 19.000 0.054 0.000 0.881 13 A HN 0.936 nan 8.150 nan 0.000 0.494 14 G N -0.440 108.368 108.800 0.013 0.000 2.630 14 G HA2 0.198 4.158 3.960 0.000 0.000 0.236 14 G HA3 0.198 4.158 3.960 0.000 0.000 0.236 14 G C 0.765 175.671 174.900 0.010 0.000 1.248 14 G CA 0.155 45.252 45.100 -0.005 0.000 0.844 14 G HN 0.389 nan 8.290 nan 0.000 0.588 15 K N 0.444 120.846 120.400 0.003 0.000 1.969 15 K HA -0.029 4.291 4.320 0.000 0.000 0.216 15 K C 1.769 178.359 176.600 -0.017 0.000 1.048 15 K CA 1.695 57.986 56.287 0.007 0.000 0.948 15 K CB -0.433 32.066 32.500 -0.003 0.000 0.726 15 K HN 1.231 nan 8.250 nan 0.000 0.442 16 G N -0.294 108.473 108.800 -0.055 0.000 2.140 16 G HA2 -0.194 3.766 3.960 0.000 0.000 0.211 16 G HA3 -0.194 3.766 3.960 0.000 0.000 0.211 16 G C 0.537 175.350 174.900 -0.144 0.000 1.013 16 G CA 0.562 45.603 45.100 -0.099 0.000 0.705 16 G HN 0.378 nan 8.290 nan 0.000 0.508 17 T N 0.452 114.926 114.554 -0.135 0.000 2.665 17 T HA -0.134 4.216 4.350 0.000 0.000 0.268 17 T C 2.358 176.790 174.700 -0.447 0.000 1.035 17 T CA 1.560 63.549 62.100 -0.185 0.000 1.151 17 T CB -0.177 68.628 68.868 -0.105 0.000 0.862 17 T HN 0.491 nan 8.240 nan 0.000 0.438 18 R N 0.619 120.856 120.500 -0.439 0.000 2.369 18 R HA 0.125 4.465 4.340 0.000 0.000 0.200 18 R C 1.596 177.471 176.300 -0.708 0.000 1.046 18 R CA 0.404 56.108 56.100 -0.659 0.000 1.057 18 R CB -0.176 29.960 30.300 -0.273 0.000 0.888 18 R HN 0.436 nan 8.270 nan 0.000 0.474 19 M N -1.088 118.190 119.600 -0.537 0.000 2.501 19 M HA 0.027 4.507 4.480 0.000 0.000 0.261 19 M C -0.006 176.215 176.300 -0.131 0.000 1.129 19 M CA 0.330 55.457 55.300 -0.289 0.000 1.126 19 M CB -0.349 32.086 32.600 -0.274 0.000 1.359 19 M HN 0.094 nan 8.290 nan 0.000 0.471 20 Y N 0.510 120.827 120.300 0.029 0.000 3.078 20 Y HA -0.225 4.325 4.550 0.000 0.000 0.202 20 Y C 0.496 176.437 175.900 0.069 0.000 1.322 20 Y CA 0.207 58.332 58.100 0.042 0.000 1.118 20 Y CB -1.899 36.581 38.460 0.034 0.000 1.343 20 Y HN 0.249 nan 8.280 nan 0.000 0.499 21 S N -0.626 115.173 115.700 0.165 0.000 2.569 21 S HA 0.480 4.950 4.470 0.000 0.000 0.280 21 S C 0.240 174.919 174.600 0.132 0.000 1.111 21 S CA -0.856 57.453 58.200 0.181 0.000 0.887 21 S CB 1.486 64.884 63.200 0.330 0.000 1.095 21 S HN 0.218 nan 8.310 nan 0.000 0.476 22 D N 1.688 122.146 120.400 0.097 0.000 2.328 22 D HA 0.196 4.836 4.640 0.000 0.000 0.221 22 D C -0.244 176.090 176.300 0.057 0.000 1.072 22 D CA 0.209 54.247 54.000 0.063 0.000 0.850 22 D CB 0.139 40.962 40.800 0.038 0.000 0.922 22 D HN 0.291 nan 8.370 nan 0.000 0.516 23 L N 1.118 122.401 121.223 0.101 0.000 2.307 23 L HA 0.437 4.777 4.340 0.000 0.000 0.284 23 L C -2.554 174.448 176.870 0.219 0.000 1.023 23 L CA -2.042 52.856 54.840 0.097 0.000 0.810 23 L CB 1.523 43.548 42.059 -0.057 0.000 1.231 23 L HN -0.335 nan 8.230 nan 0.000 0.423 24 P HA 0.003 nan 4.420 nan 0.000 0.262 24 P C 0.148 177.552 177.300 0.173 0.000 1.182 24 P CA 0.173 63.349 63.100 0.126 0.000 0.761 24 P CB 0.525 32.285 31.700 0.101 0.000 0.795 25 K N 3.580 124.001 120.400 0.035 0.000 2.034 25 K HA -0.207 4.113 4.320 0.000 0.000 0.214 25 K C 1.406 177.998 176.600 -0.014 0.000 1.051 25 K CA 2.373 58.577 56.287 -0.139 0.000 0.931 25 K CB -0.558 31.848 32.500 -0.157 0.000 0.715 25 K HN 0.346 nan 8.250 nan 0.000 0.446 26 V N -0.596 119.347 119.914 0.049 0.000 3.186 26 V HA -0.102 4.018 4.120 0.000 0.000 0.270 26 V C 1.724 177.886 176.094 0.113 0.000 1.149 26 V CA 1.266 63.609 62.300 0.072 0.000 1.160 26 V CB -0.575 31.291 31.823 0.072 0.000 0.758 26 V HN 0.243 nan 8.190 nan 0.000 0.516 27 L N -0.949 120.374 121.223 0.167 0.000 2.477 27 L HA 0.239 4.579 4.340 0.000 0.000 0.220 27 L C 1.276 178.249 176.870 0.172 0.000 1.106 27 L CA -0.002 54.927 54.840 0.148 0.000 0.851 27 L CB -0.484 41.642 42.059 0.112 0.000 0.994 27 L HN 0.413 nan 8.230 nan 0.000 0.462 28 H N 1.168 120.252 119.070 0.023 0.000 2.928 28 H HA 0.031 4.587 4.556 0.000 0.000 0.338 28 H C 0.424 175.766 175.328 0.024 0.000 1.047 28 H CA 0.091 56.151 56.048 0.020 0.000 1.435 28 H CB 0.690 30.460 29.762 0.015 0.000 1.428 28 H HN 0.106 nan 8.280 nan 0.000 0.590 29 T N 1.348 115.969 114.554 0.111 0.000 2.910 29 T HA 0.267 4.617 4.350 0.000 0.000 0.293 29 T C -0.050 174.692 174.700 0.070 0.000 1.015 29 T CA -1.040 61.108 62.100 0.081 0.000 1.094 29 T CB 1.217 70.110 68.868 0.041 0.000 0.968 29 T HN 0.173 nan 8.240 nan 0.000 0.521 30 L N 2.972 124.235 121.223 0.067 0.000 2.343 30 L HA 0.595 4.935 4.340 0.000 0.000 0.278 30 L C 0.571 177.455 176.870 0.024 0.000 0.996 30 L CA -0.246 54.573 54.840 -0.034 0.000 0.831 30 L CB -0.078 41.815 42.059 -0.276 0.000 1.232 30 L HN 1.311 nan 8.230 nan 0.000 0.413 31 A N 4.118 126.960 122.820 0.036 0.000 2.687 31 A HA 0.032 4.352 4.320 0.000 0.000 0.299 31 A C 1.502 179.135 177.584 0.081 0.000 1.497 31 A CA 1.512 53.610 52.037 0.103 0.000 0.751 31 A CB -2.116 16.998 19.000 0.190 0.000 1.048 31 A HN 2.452 nan 8.150 nan 0.000 0.464 32 G N -1.468 107.363 108.800 0.050 0.000 2.175 32 G HA2 -0.297 3.663 3.960 0.000 0.000 0.265 32 G HA3 -0.297 3.663 3.960 0.000 0.000 0.265 32 G C 0.056 174.958 174.900 0.004 0.000 0.979 32 G CA 1.553 46.668 45.100 0.024 0.000 0.663 32 G HN 1.856 nan 8.290 nan 0.000 0.533 33 K N 0.250 120.656 120.400 0.010 0.000 2.545 33 K HA 0.702 5.022 4.320 0.000 0.000 0.252 33 K C 0.628 177.234 176.600 0.009 0.000 0.948 33 K CA -0.239 56.002 56.287 -0.077 0.000 0.827 33 K CB 1.176 33.482 32.500 -0.323 0.000 1.128 33 K HN 0.829 nan 8.250 nan 0.000 0.429 34 A N 4.966 127.792 122.820 0.011 0.000 2.609 34 A HA -0.082 4.238 4.320 0.000 0.000 0.232 34 A C 1.415 179.079 177.584 0.134 0.000 1.041 34 A CA 0.423 52.501 52.037 0.068 0.000 0.753 34 A CB -0.004 19.024 19.000 0.048 0.000 0.966 34 A HN 1.059 nan 8.150 nan 0.000 0.510 35 M N 2.456 122.148 119.600 0.154 0.000 2.088 35 M HA -0.195 4.285 4.480 0.000 0.000 0.256 35 M C 2.041 178.426 176.300 0.142 0.000 1.071 35 M CA 2.332 57.727 55.300 0.160 0.000 1.097 35 M CB -0.596 32.048 32.600 0.073 0.000 1.315 35 M HN 0.691 nan 8.290 nan 0.000 0.406 36 V N -0.010 119.958 119.914 0.089 0.000 2.490 36 V HA -0.283 3.837 4.120 0.000 0.000 0.250 36 V C 2.270 178.382 176.094 0.030 0.000 1.061 36 V CA 2.174 64.509 62.300 0.059 0.000 1.064 36 V CB -0.403 31.447 31.823 0.045 0.000 0.670 36 V HN 0.529 nan 8.190 nan 0.000 0.461 37 Q N -0.522 119.282 119.800 0.006 0.000 2.124 37 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 37 Q C 2.070 178.010 176.000 -0.100 0.000 0.977 37 Q CA 2.052 57.817 55.803 -0.064 0.000 0.850 37 Q CB -0.459 28.213 28.738 -0.110 0.000 0.901 37 Q HN 0.792 nan 8.270 nan 0.000 0.429 38 H N -1.077 117.967 119.070 -0.042 0.000 2.352 38 H HA -0.089 4.467 4.556 0.000 0.000 0.299 38 H C 1.969 177.279 175.328 -0.031 0.000 1.097 38 H CA 1.800 57.816 56.048 -0.053 0.000 1.311 38 H CB 0.041 29.751 29.762 -0.087 0.000 1.377 38 H HN 0.183 nan 8.280 nan 0.000 0.504 39 V N 1.157 121.130 119.914 0.098 0.000 2.270 39 V HA -0.216 3.904 4.120 0.000 0.000 0.245 39 V C 2.730 178.832 176.094 0.013 0.000 1.043 39 V CA 1.489 63.820 62.300 0.052 0.000 1.014 39 V CB -0.575 31.278 31.823 0.050 0.000 0.645 39 V HN 0.254 nan 8.190 nan 0.000 0.447 40 I N 0.449 121.013 120.570 -0.010 0.000 2.151 40 I HA -0.278 3.892 4.170 0.000 0.000 0.243 40 I C 2.344 178.440 176.117 -0.035 0.000 1.080 40 I CA 1.811 63.088 61.300 -0.039 0.000 1.339 40 I CB -0.558 37.407 38.000 -0.058 0.000 1.039 40 I HN 0.322 nan 8.210 nan 0.000 0.409 41 D N 0.957 121.336 120.400 -0.035 0.000 2.117 41 D HA -0.151 4.489 4.640 0.000 0.000 0.197 41 D C 2.256 178.551 176.300 -0.008 0.000 0.987 41 D CA 1.617 55.599 54.000 -0.031 0.000 0.829 41 D CB -0.233 40.538 40.800 -0.050 0.000 0.961 41 D HN 0.373 nan 8.370 nan 0.000 0.460 42 A N 0.985 123.811 122.820 0.010 0.000 1.933 42 A HA -0.024 4.296 4.320 0.000 0.000 0.218 42 A C 2.308 179.891 177.584 -0.002 0.000 1.175 42 A CA 2.121 54.168 52.037 0.016 0.000 0.628 42 A CB -0.689 18.329 19.000 0.030 0.000 0.814 42 A HN 0.230 nan 8.150 nan 0.000 0.444 43 A N 0.511 123.325 122.820 -0.011 0.000 1.865 43 A HA -0.229 4.091 4.320 0.000 0.000 0.217 43 A C 1.971 179.537 177.584 -0.030 0.000 1.191 43 A CA 1.872 53.896 52.037 -0.022 0.000 0.623 43 A CB -0.690 18.291 19.000 -0.031 0.000 0.826 43 A HN 0.543 nan 8.150 nan 0.000 0.444 44 N N -0.362 118.317 118.700 -0.034 0.000 2.120 44 N HA -0.164 4.576 4.740 0.000 0.000 0.188 44 N C 1.715 177.208 175.510 -0.029 0.000 1.024 44 N CA 1.491 54.517 53.050 -0.039 0.000 0.852 44 N CB -0.456 38.007 38.487 -0.040 0.000 1.003 44 N HN 0.723 nan 8.380 nan 0.000 0.424 45 E N 0.177 120.367 120.200 -0.017 0.000 2.204 45 E HA -0.134 4.216 4.350 0.000 0.000 0.195 45 E C 1.593 178.186 176.600 -0.011 0.000 0.990 45 E CA 0.368 56.762 56.400 -0.010 0.000 0.821 45 E CB 0.035 29.736 29.700 0.002 0.000 0.750 45 E HN 0.084 nan 8.360 nan 0.000 0.477 46 L N -0.489 120.726 121.223 -0.014 0.000 2.395 46 L HA 0.087 4.427 4.340 0.000 0.000 0.218 46 L C 1.217 178.075 176.870 -0.021 0.000 1.130 46 L CA 1.707 56.538 54.840 -0.015 0.000 0.826 46 L CB 0.270 42.320 42.059 -0.015 0.000 0.941 46 L HN 0.259 nan 8.230 nan 0.000 0.451 47 G N -1.582 107.202 108.800 -0.028 0.000 2.135 47 G HA2 -0.120 3.840 3.960 0.000 0.000 0.183 47 G HA3 -0.120 3.840 3.960 0.000 0.000 0.183 47 G C 0.411 175.283 174.900 -0.047 0.000 1.004 47 G CA -0.070 45.009 45.100 -0.035 0.000 0.677 47 G HN 0.749 nan 8.290 nan 0.000 0.512 48 A N 0.154 122.944 122.820 -0.051 0.000 2.522 48 A HA 0.732 5.052 4.320 0.000 0.000 0.256 48 A C 1.669 179.187 177.584 -0.110 0.000 1.086 48 A CA 1.155 53.154 52.037 -0.062 0.000 0.763 48 A CB 0.490 19.456 19.000 -0.056 0.000 1.024 48 A HN 1.812 nan 8.150 nan 0.000 0.502 49 A N 2.769 125.506 122.820 -0.139 0.000 1.968 49 A HA 0.110 4.430 4.320 0.000 0.000 0.217 49 A C 0.961 178.193 177.584 -0.585 0.000 1.169 49 A CA 1.064 52.913 52.037 -0.313 0.000 0.638 49 A CB -0.216 18.617 19.000 -0.277 0.000 0.812 49 A HN 0.862 nan 8.150 nan 0.000 0.446 50 H N -2.166 116.854 119.070 -0.084 0.000 2.851 50 H HA 0.548 5.104 4.556 0.000 0.000 0.372 50 H C -1.667 173.480 175.328 -0.302 0.000 1.158 50 H CA -0.699 55.231 56.048 -0.198 0.000 1.159 50 H CB 1.913 31.545 29.762 -0.217 0.000 1.757 50 H HN -0.038 nan 8.280 nan 0.000 0.546 51 V N 3.520 123.278 119.914 -0.260 0.000 2.409 51 V HA 0.153 4.273 4.120 0.000 0.000 0.290 51 V C -0.268 175.588 176.094 -0.398 0.000 1.017 51 V CA -0.801 61.340 62.300 -0.265 0.000 0.841 51 V CB 1.279 33.001 31.823 -0.169 0.000 1.003 51 V HN 0.672 nan 8.190 nan 0.000 0.426 52 H N 4.942 123.978 119.070 -0.058 0.000 2.604 52 H HA 0.455 5.011 4.556 0.000 0.000 0.306 52 H C -0.614 174.626 175.328 -0.146 0.000 1.075 52 H CA -0.562 55.416 56.048 -0.117 0.000 1.357 52 H CB 2.278 32.043 29.762 0.006 0.000 1.426 52 H HN 0.449 nan 8.280 nan 0.000 0.470 53 L N 4.962 126.068 121.223 -0.194 0.000 2.276 53 L HA 0.237 4.577 4.340 0.000 0.000 0.286 53 L C -0.826 176.034 176.870 -0.017 0.000 1.024 53 L CA -0.623 54.090 54.840 -0.212 0.000 0.826 53 L CB 1.027 42.732 42.059 -0.590 0.000 1.211 53 L HN 0.278 nan 8.230 nan 0.000 0.422 54 V N 7.079 127.037 119.914 0.072 0.000 2.368 54 V HA 0.309 4.429 4.120 0.000 0.000 0.266 54 V C -0.296 175.906 176.094 0.180 0.000 1.045 54 V CA -0.321 62.045 62.300 0.109 0.000 0.899 54 V CB -0.013 31.849 31.823 0.065 0.000 1.006 54 V HN 0.735 nan 8.190 nan 0.000 0.470 55 Y N 2.925 123.285 120.300 0.100 0.000 2.598 55 Y HA 0.965 5.515 4.550 0.000 0.000 0.340 55 Y C 0.568 176.552 175.900 0.141 0.000 1.038 55 Y CA -0.486 57.700 58.100 0.143 0.000 1.100 55 Y CB 1.799 40.411 38.460 0.253 0.000 1.281 55 Y HN 0.553 nan 8.280 nan 0.000 0.488 56 G N 0.189 109.087 108.800 0.162 0.000 3.374 56 G HA2 0.144 4.104 3.960 0.000 0.000 0.200 56 G HA3 0.144 4.104 3.960 0.000 0.000 0.200 56 G C -0.916 174.149 174.900 0.274 0.000 1.801 56 G CA -0.605 44.547 45.100 0.087 0.000 0.842 56 G HN 0.823 nan 8.290 nan 0.000 0.688 57 H N -0.712 118.443 119.070 0.142 0.000 2.534 57 H HA 0.395 4.951 4.556 0.000 0.000 0.364 57 H C 1.354 176.799 175.328 0.194 0.000 1.328 57 H CA 0.129 56.273 56.048 0.161 0.000 1.415 57 H CB 0.974 30.792 29.762 0.093 0.000 1.573 57 H HN 0.824 nan 8.280 nan 0.000 0.601 58 G N 0.398 109.137 108.800 -0.103 0.000 2.143 58 G HA2 -0.285 3.675 3.960 0.000 0.000 0.249 58 G HA3 -0.285 3.675 3.960 0.000 0.000 0.249 58 G C 1.226 176.111 174.900 -0.025 0.000 0.981 58 G CA 0.689 45.719 45.100 -0.117 0.000 0.665 58 G HN 0.909 nan 8.290 nan 0.000 0.528 59 G N 0.278 109.119 108.800 0.068 0.000 2.503 59 G HA2 -0.219 3.741 3.960 0.000 0.000 0.221 59 G HA3 -0.219 3.741 3.960 0.000 0.000 0.221 59 G C 1.306 176.006 174.900 -0.334 0.000 1.131 59 G CA 1.695 46.672 45.100 -0.206 0.000 0.756 59 G HN 0.532 nan 8.290 nan 0.000 0.572 60 D N 0.394 120.676 120.400 -0.196 0.000 2.097 60 D HA -0.049 4.591 4.640 0.000 0.000 0.197 60 D C 2.707 178.898 176.300 -0.181 0.000 0.984 60 D CA 0.544 54.423 54.000 -0.202 0.000 0.826 60 D CB -0.187 40.536 40.800 -0.128 0.000 0.973 60 D HN 0.294 nan 8.370 nan 0.000 0.460 61 L N 0.604 121.748 121.223 -0.131 0.000 2.017 61 L HA -0.157 4.183 4.340 0.000 0.000 0.208 61 L C 2.694 179.520 176.870 -0.073 0.000 1.073 61 L CA 0.687 55.475 54.840 -0.087 0.000 0.745 61 L CB -0.403 41.621 42.059 -0.058 0.000 0.894 61 L HN 0.031 nan 8.230 nan 0.000 0.432 62 L N -0.296 120.886 121.223 -0.069 0.000 1.994 62 L HA -0.251 4.089 4.340 0.000 0.000 0.208 62 L C 2.645 179.489 176.870 -0.044 0.000 1.071 62 L CA 1.581 56.436 54.840 0.025 0.000 0.745 62 L CB -0.471 41.669 42.059 0.134 0.000 0.892 62 L HN 0.184 nan 8.230 nan 0.000 0.431 63 K N -0.687 119.419 120.400 -0.491 0.000 2.097 63 K HA -0.242 4.078 4.320 0.000 0.000 0.206 63 K C 2.153 178.586 176.600 -0.278 0.000 1.049 63 K CA 1.232 57.073 56.287 -0.744 0.000 0.933 63 K CB -0.109 31.749 32.500 -1.071 0.000 0.717 63 K HN 0.100 nan 8.250 nan 0.000 0.442 64 Q N 0.904 120.584 119.800 -0.201 0.000 2.016 64 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 64 Q C 1.944 177.915 176.000 -0.049 0.000 0.978 64 Q CA 2.099 57.835 55.803 -0.112 0.000 0.833 64 Q CB -0.447 28.233 28.738 -0.096 0.000 0.895 64 Q HN 0.281 nan 8.270 nan 0.000 0.427 65 A N 0.054 122.860 122.820 -0.023 0.000 1.908 65 A HA -0.089 4.231 4.320 0.000 0.000 0.218 65 A C 1.625 179.234 177.584 0.041 0.000 1.181 65 A CA 1.526 53.569 52.037 0.010 0.000 0.627 65 A CB -0.613 18.401 19.000 0.023 0.000 0.818 65 A HN 0.418 nan 8.150 nan 0.000 0.445 66 L N 0.108 121.391 121.223 0.101 0.000 2.783 66 L HA 0.090 4.430 4.340 0.000 0.000 0.236 66 L C 1.765 178.728 176.870 0.156 0.000 1.225 66 L CA 0.312 55.239 54.840 0.144 0.000 1.026 66 L CB -0.256 41.944 42.059 0.235 0.000 1.314 66 L HN 0.541 nan 8.230 nan 0.000 0.489 67 K N -0.900 119.545 120.400 0.076 0.000 2.211 67 K HA -0.166 4.154 4.320 0.000 0.000 0.204 67 K C 0.579 177.211 176.600 0.053 0.000 1.047 67 K CA 1.459 57.774 56.287 0.048 0.000 0.935 67 K CB -0.073 32.422 32.500 -0.008 0.000 0.728 67 K HN 0.230 nan 8.250 nan 0.000 0.452 68 D N 1.391 121.815 120.400 0.041 0.000 2.324 68 D HA 0.049 4.689 4.640 0.000 0.000 0.235 68 D C -0.482 175.837 176.300 0.031 0.000 1.095 68 D CA 0.455 54.471 54.000 0.027 0.000 0.871 68 D CB 0.093 40.900 40.800 0.011 0.000 0.906 68 D HN 0.288 nan 8.370 nan 0.000 0.522 69 D N 0.649 121.083 120.400 0.056 0.000 2.248 69 D HA 0.158 4.798 4.640 0.000 0.000 0.246 69 D C 0.050 176.383 176.300 0.055 0.000 1.027 69 D CA -0.507 53.515 54.000 0.037 0.000 0.853 69 D CB 1.242 42.051 40.800 0.017 0.000 1.243 69 D HN -0.209 nan 8.370 nan 0.000 0.462 70 N N 2.108 120.819 118.700 0.018 0.000 2.968 70 N HA 0.193 4.933 4.740 0.000 0.000 0.271 70 N C -0.413 175.085 175.510 -0.021 0.000 1.174 70 N CA 0.019 53.083 53.050 0.025 0.000 1.096 70 N CB 0.353 38.847 38.487 0.011 0.000 1.403 70 N HN 0.268 nan 8.380 nan 0.000 0.522 71 L N 0.502 121.708 121.223 -0.028 0.000 2.331 71 L HA 0.395 4.735 4.340 0.000 0.000 0.275 71 L C 0.807 177.555 176.870 -0.203 0.000 1.022 71 L CA -0.759 53.945 54.840 -0.226 0.000 0.812 71 L CB 1.724 43.472 42.059 -0.517 0.000 1.257 71 L HN 0.295 nan 8.230 nan 0.000 0.435 72 N N 1.662 120.185 118.700 -0.295 0.000 2.457 72 N HA 0.188 4.928 4.740 0.000 0.000 0.250 72 N C -1.457 173.882 175.510 -0.284 0.000 0.982 72 N CA -0.653 52.283 53.050 -0.191 0.000 0.941 72 N CB 0.692 39.048 38.487 -0.218 0.000 1.120 72 N HN 0.380 nan 8.380 nan 0.000 0.505 73 W N 3.563 124.836 121.300 -0.045 0.000 2.356 73 W HA 0.281 4.941 4.660 0.000 0.000 0.311 73 W C -0.156 176.427 176.519 0.107 0.000 1.328 73 W CA -0.463 56.928 57.345 0.077 0.000 1.251 73 W CB 0.699 30.193 29.460 0.056 0.000 1.280 73 W HN 0.068 nan 8.180 nan 0.000 0.524 74 V N 6.263 126.337 119.914 0.267 0.000 2.378 74 V HA 0.262 4.382 4.120 0.000 0.000 0.288 74 V C -0.002 176.091 176.094 -0.002 0.000 1.016 74 V CA -1.182 61.169 62.300 0.085 0.000 0.840 74 V CB 1.175 32.976 31.823 -0.038 0.000 0.994 74 V HN 0.426 nan 8.190 nan 0.000 0.431 75 L N 4.804 125.934 121.223 -0.155 0.000 2.326 75 L HA 0.476 4.816 4.340 0.000 0.000 0.278 75 L C 0.095 176.793 176.870 -0.287 0.000 1.092 75 L CA -0.079 54.421 54.840 -0.567 0.000 0.810 75 L CB 1.343 43.172 42.059 -0.382 0.000 1.153 75 L HN 0.750 nan 8.230 nan 0.000 0.439 76 Q N 3.762 123.393 119.800 -0.283 0.000 2.462 76 Q HA 0.277 4.617 4.340 0.000 0.000 0.247 76 Q C 0.555 176.520 176.000 -0.058 0.000 1.044 76 Q CA -0.151 55.597 55.803 -0.092 0.000 0.803 76 Q CB 1.685 30.410 28.738 -0.022 0.000 1.190 76 Q HN 0.945 nan 8.270 nan 0.000 0.507 77 A N 4.037 126.842 122.820 -0.026 0.000 1.881 77 A HA -0.163 4.157 4.320 0.000 0.000 0.219 77 A C 0.537 178.113 177.584 -0.012 0.000 1.215 77 A CA 1.524 53.547 52.037 -0.023 0.000 0.648 77 A CB 0.061 19.060 19.000 -0.001 0.000 0.832 77 A HN 0.671 nan 8.150 nan 0.000 0.455 78 E N -0.935 119.275 120.200 0.017 0.000 2.288 78 E HA 0.449 4.799 4.350 0.000 0.000 0.268 78 E C -1.304 175.290 176.600 -0.009 0.000 0.885 78 E CA -0.677 55.709 56.400 -0.023 0.000 0.767 78 E CB 1.252 30.912 29.700 -0.067 0.000 1.220 78 E HN 0.275 nan 8.360 nan 0.000 0.427 79 Q N 1.517 121.316 119.800 -0.003 0.000 2.664 79 Q HA 0.224 4.564 4.340 0.000 0.000 0.223 79 Q C 0.216 176.224 176.000 0.013 0.000 1.298 79 Q CA 0.245 56.066 55.803 0.030 0.000 0.965 79 Q CB -0.196 28.560 28.738 0.030 0.000 1.510 79 Q HN 0.297 nan 8.270 nan 0.000 0.567 80 L N 0.790 121.998 121.223 -0.024 0.000 2.783 80 L HA 0.411 4.751 4.340 0.000 0.000 0.236 80 L C 0.579 177.578 176.870 0.214 0.000 1.225 80 L CA -0.402 54.430 54.840 -0.013 0.000 1.026 80 L CB -0.544 41.293 42.059 -0.371 0.000 1.314 80 L HN 0.677 nan 8.230 nan 0.000 0.489 81 G N -0.188 108.733 108.800 0.201 0.000 2.650 81 G HA2 -0.240 3.720 3.960 0.000 0.000 0.686 81 G HA3 -0.240 3.720 3.960 0.000 0.000 0.686 81 G C 0.628 175.673 174.900 0.243 0.000 1.205 81 G CA -0.253 44.994 45.100 0.245 0.000 0.781 81 G HN 0.267 nan 8.290 nan 0.000 0.648 82 T N -1.371 113.298 114.554 0.192 0.000 2.778 82 T HA -0.044 4.306 4.350 0.000 0.000 0.269 82 T C 2.598 177.424 174.700 0.210 0.000 1.050 82 T CA 2.414 64.616 62.100 0.169 0.000 1.137 82 T CB -0.520 68.443 68.868 0.159 0.000 0.860 82 T HN 1.985 nan 8.240 nan 0.000 0.468 83 G N 0.488 109.453 108.800 0.276 0.000 2.408 83 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 83 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 83 G C 1.537 176.557 174.900 0.200 0.000 1.150 83 G CA 0.809 46.073 45.100 0.272 0.000 0.776 83 G HN 0.706 nan 8.290 nan 0.000 0.542 84 H N 1.094 120.241 119.070 0.128 0.000 2.363 84 H HA 0.091 4.647 4.556 0.000 0.000 0.301 84 H C 2.709 178.022 175.328 -0.024 0.000 1.074 84 H CA 1.321 57.331 56.048 -0.062 0.000 1.354 84 H CB -0.079 29.616 29.762 -0.113 0.000 1.397 84 H HN 0.286 nan 8.280 nan 0.000 0.516 85 A N 1.473 124.297 122.820 0.007 0.000 1.902 85 A HA -0.150 4.170 4.320 0.000 0.000 0.217 85 A C 2.534 180.097 177.584 -0.035 0.000 1.181 85 A CA 1.550 53.571 52.037 -0.026 0.000 0.623 85 A CB -0.496 18.545 19.000 0.068 0.000 0.818 85 A HN 0.345 nan 8.150 nan 0.000 0.443 86 M N -0.534 119.097 119.600 0.051 0.000 2.175 86 M HA -0.154 4.326 4.480 0.000 0.000 0.264 86 M C 2.214 178.519 176.300 0.008 0.000 1.063 86 M CA 1.374 56.749 55.300 0.125 0.000 1.119 86 M CB -1.332 31.398 32.600 0.218 0.000 1.377 86 M HN 0.544 nan 8.290 nan 0.000 0.415 87 Q N -0.220 119.524 119.800 -0.094 0.000 2.170 87 Q HA -0.200 4.140 4.340 0.000 0.000 0.203 87 Q C 2.005 177.858 176.000 -0.246 0.000 0.976 87 Q CA 1.069 56.765 55.803 -0.177 0.000 0.858 87 Q CB -0.056 28.547 28.738 -0.225 0.000 0.907 87 Q HN 0.511 nan 8.270 nan 0.000 0.433 88 Q N -0.380 119.259 119.800 -0.269 0.000 2.167 88 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 88 Q C 1.750 177.691 176.000 -0.099 0.000 0.970 88 Q CA 1.411 57.098 55.803 -0.194 0.000 0.855 88 Q CB -0.198 28.427 28.738 -0.187 0.000 0.911 88 Q HN 0.373 nan 8.270 nan 0.000 0.438 89 A N 0.583 123.318 122.820 -0.142 0.000 2.081 89 A HA 0.288 4.608 4.320 0.000 0.000 0.214 89 A C 2.272 179.383 177.584 -0.788 0.000 1.158 89 A CA 0.942 52.866 52.037 -0.189 0.000 0.724 89 A CB -0.322 18.672 19.000 -0.011 0.000 0.826 89 A HN 0.281 nan 8.150 nan 0.000 0.463 90 A N 1.335 123.576 122.820 -0.965 0.000 1.884 90 A HA -0.153 4.167 4.320 0.000 0.000 0.219 90 A C 0.147 177.169 177.584 -0.937 0.000 1.197 90 A CA 2.190 53.407 52.037 -1.365 0.000 0.637 90 A CB -1.904 16.773 19.000 -0.538 0.000 0.827 90 A HN 0.417 nan 8.150 nan 0.000 0.450 91 P HA -0.169 nan 4.420 nan 0.000 0.219 91 P C 0.609 177.512 177.300 -0.663 0.000 1.145 91 P CA 1.221 63.970 63.100 -0.585 0.000 0.813 91 P CB -0.192 31.110 31.700 -0.665 0.000 0.771 92 F N -3.367 116.322 119.950 -0.434 0.000 2.727 92 F HA 0.214 4.741 4.527 0.000 0.000 0.302 92 F C 1.076 176.842 175.800 -0.056 0.000 1.097 92 F CA -0.368 57.483 58.000 -0.249 0.000 1.330 92 F CB -0.459 38.380 39.000 -0.268 0.000 1.084 92 F HN -0.204 nan 8.300 nan 0.000 0.578 93 F N 0.871 120.807 119.950 -0.023 0.000 2.429 93 F HA 0.501 5.028 4.527 0.000 0.000 0.348 93 F C 0.729 176.536 175.800 0.013 0.000 1.109 93 F CA -1.325 56.683 58.000 0.014 0.000 1.232 93 F CB 0.526 39.516 39.000 -0.016 0.000 1.157 93 F HN -0.185 nan 8.300 nan 0.000 0.564 94 A N 2.082 125.049 122.820 0.244 0.000 2.310 94 A HA 0.224 4.544 4.320 0.000 0.000 0.299 94 A C 0.560 178.203 177.584 0.097 0.000 1.147 94 A CA -0.792 51.325 52.037 0.133 0.000 0.818 94 A CB 0.454 19.533 19.000 0.132 0.000 1.096 94 A HN 0.797 nan 8.150 nan 0.000 0.495 95 D N 0.888 121.318 120.400 0.050 0.000 2.310 95 D HA -0.105 4.535 4.640 0.000 0.000 0.212 95 D C 0.263 176.571 176.300 0.013 0.000 0.965 95 D CA 1.153 55.164 54.000 0.018 0.000 0.879 95 D CB 0.123 40.918 40.800 -0.007 0.000 0.921 95 D HN 0.654 nan 8.370 nan 0.000 0.510 96 D N 0.942 121.360 120.400 0.029 0.000 2.340 96 D HA -0.008 4.632 4.640 0.000 0.000 0.220 96 D C 0.830 177.148 176.300 0.029 0.000 1.039 96 D CA 0.235 54.250 54.000 0.025 0.000 0.866 96 D CB 0.543 41.361 40.800 0.030 0.000 0.913 96 D HN 0.525 nan 8.370 nan 0.000 0.523 97 E N 0.511 120.733 120.200 0.037 0.000 2.359 97 E HA 0.354 4.704 4.350 0.000 0.000 0.266 97 E C -1.085 175.518 176.600 0.006 0.000 0.920 97 E CA -0.856 55.564 56.400 0.033 0.000 0.788 97 E CB 1.705 31.445 29.700 0.067 0.000 1.279 97 E HN -0.346 nan 8.360 nan 0.000 0.438 98 D N 0.837 121.234 120.400 -0.005 0.000 2.264 98 D HA 0.306 4.946 4.640 0.000 0.000 0.249 98 D C -0.362 175.897 176.300 -0.068 0.000 1.070 98 D CA -0.170 53.813 54.000 -0.028 0.000 0.912 98 D CB 1.027 41.818 40.800 -0.016 0.000 1.193 98 D HN 0.299 nan 8.370 nan 0.000 0.427 99 I N 2.951 123.441 120.570 -0.134 0.000 2.382 99 I HA 0.175 4.345 4.170 0.000 0.000 0.285 99 I C -0.259 175.757 176.117 -0.168 0.000 1.007 99 I CA -0.754 60.387 61.300 -0.265 0.000 1.142 99 I CB 0.969 38.575 38.000 -0.657 0.000 1.289 99 I HN 0.148 nan 8.210 nan 0.000 0.453 100 L N 7.628 128.788 121.223 -0.106 0.000 2.289 100 L HA 0.561 4.901 4.340 0.000 0.000 0.285 100 L C -0.357 176.485 176.870 -0.047 0.000 1.049 100 L CA -0.001 54.803 54.840 -0.060 0.000 0.804 100 L CB 1.302 43.338 42.059 -0.039 0.000 1.195 100 L HN 0.640 nan 8.230 nan 0.000 0.428 101 M N 5.854 125.439 119.600 -0.025 0.000 2.336 101 M HA 0.576 5.056 4.480 0.000 0.000 0.342 101 M C -1.699 174.603 176.300 0.003 0.000 1.128 101 M CA -0.438 54.874 55.300 0.019 0.000 1.016 101 M CB 1.040 33.678 32.600 0.063 0.000 1.665 101 M HN 0.656 nan 8.290 nan 0.000 0.445 102 L N 3.563 124.818 121.223 0.052 0.000 2.327 102 L HA 0.564 4.904 4.340 0.000 0.000 0.258 102 L C -1.449 175.565 176.870 0.239 0.000 1.024 102 L CA -0.948 53.911 54.840 0.031 0.000 0.825 102 L CB 2.420 44.492 42.059 0.022 0.000 1.386 102 L HN 0.651 nan 8.230 nan 0.000 0.417 103 Y N -0.844 119.470 120.300 0.024 0.000 2.361 103 Y HA 0.238 4.788 4.550 0.000 0.000 0.332 103 Y C 1.156 177.070 175.900 0.023 0.000 1.101 103 Y CA -0.933 57.184 58.100 0.028 0.000 1.137 103 Y CB 2.025 40.501 38.460 0.028 0.000 1.207 103 Y HN 0.775 nan 8.280 nan 0.000 0.463 104 G N 0.580 109.483 108.800 0.172 0.000 2.744 104 G HA2 -0.163 3.797 3.960 0.000 0.000 0.211 104 G HA3 -0.163 3.797 3.960 0.000 0.000 0.211 104 G C 0.268 175.222 174.900 0.091 0.000 1.143 104 G CA 0.312 45.474 45.100 0.103 0.000 0.788 104 G HN 0.738 nan 8.290 nan 0.000 0.534 105 D N -0.518 119.946 120.400 0.107 0.000 2.593 105 D HA 0.167 4.807 4.640 0.000 0.000 0.241 105 D C 0.095 176.445 176.300 0.083 0.000 1.257 105 D CA -0.507 53.535 54.000 0.069 0.000 0.828 105 D CB 0.354 41.171 40.800 0.029 0.000 1.049 105 D HN 0.003 nan 8.370 nan 0.000 0.490 106 V N 2.504 122.479 119.914 0.101 0.000 2.320 106 V HA 0.214 4.334 4.120 0.000 0.000 0.257 106 V C -1.421 174.688 176.094 0.024 0.000 0.996 106 V CA -1.122 61.218 62.300 0.066 0.000 0.928 106 V CB 1.559 33.429 31.823 0.079 0.000 1.169 106 V HN 0.031 nan 8.190 nan 0.000 0.475 107 P HA -0.105 nan 4.420 nan 0.000 0.218 107 P C 1.029 178.266 177.300 -0.105 0.000 1.149 107 P CA 1.161 64.219 63.100 -0.071 0.000 0.817 107 P CB 0.510 32.100 31.700 -0.184 0.000 0.785 108 L N -0.952 120.223 121.223 -0.080 0.000 2.653 108 L HA 0.195 4.535 4.340 0.000 0.000 0.232 108 L C 1.174 178.047 176.870 0.005 0.000 1.169 108 L CA -0.919 53.899 54.840 -0.036 0.000 0.951 108 L CB -0.558 41.493 42.059 -0.013 0.000 1.181 108 L HN -0.090 nan 8.230 nan 0.000 0.460 109 I N 1.255 121.825 120.570 -0.001 0.000 2.741 109 I HA -0.065 4.105 4.170 0.000 0.000 0.288 109 I C 0.955 177.082 176.117 0.017 0.000 1.192 109 I CA 0.111 61.409 61.300 -0.003 0.000 1.426 109 I CB 0.637 38.626 38.000 -0.019 0.000 1.367 109 I HN 0.189 nan 8.210 nan 0.000 0.563 110 S N 5.875 121.583 115.700 0.014 0.000 2.585 110 S HA 0.342 4.812 4.470 0.000 0.000 0.277 110 S C 1.053 175.662 174.600 0.015 0.000 1.241 110 S CA -0.675 57.540 58.200 0.026 0.000 1.041 110 S CB 1.598 64.814 63.200 0.027 0.000 0.987 110 S HN 0.494 nan 8.310 nan 0.000 0.512 111 V N 2.515 122.441 119.914 0.021 0.000 2.490 111 V HA -0.155 3.965 4.120 0.000 0.000 0.250 111 V C 2.504 178.601 176.094 0.004 0.000 1.061 111 V CA 2.156 64.462 62.300 0.011 0.000 1.064 111 V CB -1.287 30.544 31.823 0.014 0.000 0.670 111 V HN 0.936 nan 8.190 nan 0.000 0.461 112 E N 0.055 120.260 120.200 0.008 0.000 2.051 112 E HA -0.193 4.157 4.350 0.000 0.000 0.192 112 E C 2.323 178.921 176.600 -0.003 0.000 0.991 112 E CA 1.871 58.273 56.400 0.003 0.000 0.799 112 E CB -0.376 29.328 29.700 0.006 0.000 0.748 112 E HN 0.540 nan 8.360 nan 0.000 0.449 113 T N 1.453 116.005 114.554 -0.004 0.000 2.777 113 T HA -0.086 4.264 4.350 0.000 0.000 0.266 113 T C 1.914 176.603 174.700 -0.019 0.000 1.040 113 T CA 0.748 62.841 62.100 -0.011 0.000 1.141 113 T CB -0.144 68.717 68.868 -0.011 0.000 0.868 113 T HN 0.072 nan 8.240 nan 0.000 0.444 114 L N 0.828 122.040 121.223 -0.018 0.000 2.093 114 L HA -0.117 4.223 4.340 0.000 0.000 0.208 114 L C 2.851 179.708 176.870 -0.020 0.000 1.085 114 L CA 1.150 55.976 54.840 -0.023 0.000 0.755 114 L CB -0.495 41.552 42.059 -0.020 0.000 0.904 114 L HN 0.233 nan 8.230 nan 0.000 0.435 115 Q N 0.687 120.478 119.800 -0.015 0.000 2.084 115 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 115 Q C 2.221 178.212 176.000 -0.016 0.000 0.978 115 Q CA 1.628 57.423 55.803 -0.013 0.000 0.844 115 Q CB -0.077 28.656 28.738 -0.009 0.000 0.898 115 Q HN 0.276 nan 8.270 nan 0.000 0.426 116 R N -0.504 119.985 120.500 -0.018 0.000 2.120 116 R HA -0.126 4.214 4.340 0.000 0.000 0.234 116 R C 2.161 178.442 176.300 -0.031 0.000 1.123 116 R CA 1.156 57.243 56.100 -0.022 0.000 0.975 116 R CB -0.444 29.842 30.300 -0.023 0.000 0.866 116 R HN 0.271 nan 8.270 nan 0.000 0.446 117 L N 1.310 122.512 121.223 -0.034 0.000 2.005 117 L HA -0.144 4.196 4.340 0.000 0.000 0.207 117 L C 2.215 179.068 176.870 -0.027 0.000 1.072 117 L CA 1.668 56.484 54.840 -0.039 0.000 0.744 117 L CB -0.327 41.707 42.059 -0.042 0.000 0.895 117 L HN -0.018 nan 8.230 nan 0.000 0.433 118 R N -0.173 120.314 120.500 -0.021 0.000 2.096 118 R HA -0.197 4.143 4.340 0.000 0.000 0.240 118 R C 1.863 178.157 176.300 -0.011 0.000 1.139 118 R CA 1.761 57.853 56.100 -0.014 0.000 0.952 118 R CB -0.944 29.348 30.300 -0.013 0.000 0.854 118 R HN 0.481 nan 8.270 nan 0.000 0.436 119 D N 0.381 120.773 120.400 -0.013 0.000 2.218 119 D HA -0.099 4.541 4.640 0.000 0.000 0.204 119 D C 1.555 177.847 176.300 -0.012 0.000 0.976 119 D CA 1.331 55.325 54.000 -0.011 0.000 0.853 119 D CB -0.061 40.732 40.800 -0.012 0.000 0.939 119 D HN 0.306 nan 8.370 nan 0.000 0.481 120 A N 0.249 123.057 122.820 -0.020 0.000 2.178 120 A HA -0.042 4.278 4.320 0.000 0.000 0.211 120 A C 1.282 178.859 177.584 -0.013 0.000 1.157 120 A CA -0.075 51.948 52.037 -0.023 0.000 0.780 120 A CB -0.147 18.826 19.000 -0.044 0.000 0.828 120 A HN -0.057 nan 8.150 nan 0.000 0.476 121 K N 2.507 122.904 120.400 -0.004 0.000 2.351 121 K HA 0.125 4.445 4.320 0.000 0.000 0.287 121 K C -2.355 174.258 176.600 0.022 0.000 1.068 121 K CA -1.571 54.723 56.287 0.012 0.000 0.998 121 K CB 0.406 32.916 32.500 0.018 0.000 0.968 121 K HN 0.204 nan 8.250 nan 0.000 0.464 122 P HA -0.078 nan 4.420 nan 0.000 0.269 122 P C -0.736 176.592 177.300 0.047 0.000 1.215 122 P CA -0.115 63.006 63.100 0.035 0.000 0.780 122 P CB 0.596 32.319 31.700 0.040 0.000 0.898 123 Q N 0.524 120.348 119.800 0.040 0.000 2.330 123 Q HA 0.230 4.570 4.340 0.000 0.000 0.279 123 Q C 1.235 177.271 176.000 0.060 0.000 1.024 123 Q CA 0.929 56.757 55.803 0.041 0.000 0.900 123 Q CB -0.358 28.397 28.738 0.029 0.000 1.221 123 Q HN 0.842 nan 8.270 nan 0.000 0.396 124 G N 2.550 111.390 108.800 0.068 0.000 2.257 124 G HA2 -0.314 3.646 3.960 0.000 0.000 0.267 124 G HA3 -0.314 3.646 3.960 0.000 0.000 0.267 124 G C 0.377 175.389 174.900 0.187 0.000 0.984 124 G CA 0.272 45.430 45.100 0.097 0.000 0.626 124 G HN 0.938 nan 8.290 nan 0.000 0.540 125 G N -0.761 108.136 108.800 0.161 0.000 2.695 125 G HA2 0.700 4.660 3.960 0.000 0.000 0.213 125 G HA3 0.700 4.660 3.960 0.000 0.000 0.213 125 G C -0.238 174.789 174.900 0.212 0.000 1.406 125 G CA -0.504 44.708 45.100 0.188 0.000 1.049 125 G HN 0.718 nan 8.290 nan 0.000 0.573 126 I N -0.228 120.415 120.570 0.123 0.000 2.647 126 I HA 0.483 4.654 4.170 0.000 0.000 0.295 126 I C 0.120 176.258 176.117 0.036 0.000 1.078 126 I CA -0.918 60.437 61.300 0.093 0.000 1.048 126 I CB 2.493 40.509 38.000 0.027 0.000 1.239 126 I HN 0.559 nan 8.210 nan 0.000 0.421 127 G N 5.288 114.104 108.800 0.026 0.000 2.335 127 G HA2 0.626 4.586 3.960 0.000 0.000 0.314 127 G HA3 0.626 4.586 3.960 0.000 0.000 0.314 127 G C -1.484 173.402 174.900 -0.022 0.000 1.129 127 G CA -0.279 44.816 45.100 -0.007 0.000 0.912 127 G HN 0.358 nan 8.290 nan 0.000 0.443 128 L N 2.728 123.924 121.223 -0.044 0.000 2.385 128 L HA 0.660 5.000 4.340 0.000 0.000 0.273 128 L C -1.061 175.766 176.870 -0.072 0.000 0.990 128 L CA -1.055 53.754 54.840 -0.051 0.000 0.821 128 L CB 2.152 44.183 42.059 -0.047 0.000 1.279 128 L HN 0.394 nan 8.230 nan 0.000 0.412 129 L N 4.869 126.050 121.223 -0.069 0.000 2.255 129 L HA 0.670 5.010 4.340 0.000 0.000 0.289 129 L C -0.088 176.760 176.870 -0.036 0.000 1.046 129 L CA 0.405 55.205 54.840 -0.068 0.000 0.816 129 L CB 0.893 42.906 42.059 -0.077 0.000 1.197 129 L HN 0.859 nan 8.230 nan 0.000 0.427 130 T N 2.431 116.998 114.554 0.022 0.000 2.924 130 T HA 0.843 5.193 4.350 0.000 0.000 0.291 130 T C -0.565 174.252 174.700 0.195 0.000 1.045 130 T CA -0.403 61.748 62.100 0.086 0.000 1.015 130 T CB 1.794 70.722 68.868 0.101 0.000 1.103 130 T HN 0.689 nan 8.240 nan 0.000 0.496 131 V N -0.901 119.036 119.914 0.038 0.000 2.808 131 V HA 0.702 4.822 4.120 0.000 0.000 0.308 131 V C -0.944 175.090 176.094 -0.100 0.000 1.099 131 V CA -1.277 60.991 62.300 -0.055 0.000 0.920 131 V CB 1.714 33.486 31.823 -0.085 0.000 1.014 131 V HN 1.004 nan 8.190 nan 0.000 0.425 132 K N 4.522 124.830 120.400 -0.154 0.000 2.284 132 K HA 0.648 4.968 4.320 0.000 0.000 0.287 132 K C -0.840 175.705 176.600 -0.092 0.000 1.081 132 K CA -0.207 56.012 56.287 -0.114 0.000 0.910 132 K CB 1.134 33.553 32.500 -0.136 0.000 1.088 132 K HN 0.654 nan 8.250 nan 0.000 0.478 133 L N 2.218 123.401 121.223 -0.067 0.000 2.344 133 L HA 0.206 4.546 4.340 0.000 0.000 0.272 133 L C 1.074 177.928 176.870 -0.026 0.000 1.035 133 L CA -0.706 54.101 54.840 -0.055 0.000 0.807 133 L CB 1.293 43.316 42.059 -0.060 0.000 1.237 133 L HN 0.647 nan 8.230 nan 0.000 0.442 134 D N 0.312 120.700 120.400 -0.020 0.000 2.144 134 D HA -0.114 4.526 4.640 0.000 0.000 0.200 134 D C 0.091 176.396 176.300 0.008 0.000 0.978 134 D CA 1.621 55.617 54.000 -0.008 0.000 0.833 134 D CB 0.281 41.076 40.800 -0.008 0.000 0.961 134 D HN 0.483 nan 8.370 nan 0.000 0.470 135 D N -0.293 120.119 120.400 0.019 0.000 2.438 135 D HA 0.125 4.765 4.640 0.000 0.000 0.257 135 D C -1.876 174.467 176.300 0.072 0.000 1.148 135 D CA -1.771 52.252 54.000 0.038 0.000 0.902 135 D CB 1.637 42.457 40.800 0.034 0.000 1.062 135 D HN -0.112 nan 8.370 nan 0.000 0.518 136 P HA -0.022 nan 4.420 nan 0.000 0.242 136 P C -0.045 177.353 177.300 0.162 0.000 1.197 136 P CA 0.005 63.187 63.100 0.137 0.000 0.765 136 P CB -0.056 31.704 31.700 0.101 0.000 0.936 137 T N 0.886 115.469 114.554 0.048 0.000 2.849 137 T HA 0.241 4.591 4.350 0.000 0.000 0.289 137 T C 1.534 175.938 174.700 -0.493 0.000 1.010 137 T CA 1.550 63.527 62.100 -0.206 0.000 1.161 137 T CB -0.287 68.489 68.868 -0.154 0.000 0.989 137 T HN 0.392 nan 8.240 nan 0.000 0.523 138 G N 2.365 110.495 108.800 -1.117 0.000 2.199 138 G HA2 -0.242 3.718 3.960 0.000 0.000 0.254 138 G HA3 -0.242 3.718 3.960 0.000 0.000 0.254 138 G C -0.105 174.362 174.900 -0.720 0.000 0.982 138 G CA -0.088 44.462 45.100 -0.918 0.000 0.632 138 G HN 0.719 nan 8.290 nan 0.000 0.529 139 Y N 0.474 120.720 120.300 -0.091 0.000 2.487 139 Y HA 0.578 5.128 4.550 0.000 0.000 0.337 139 Y C 1.220 177.138 175.900 0.031 0.000 1.076 139 Y CA -0.479 57.614 58.100 -0.012 0.000 1.115 139 Y CB 1.433 39.884 38.460 -0.015 0.000 1.235 139 Y HN 0.279 nan 8.280 nan 0.000 0.468 140 G N 2.782 111.685 108.800 0.171 0.000 2.305 140 G HA2 0.166 4.126 3.960 0.000 0.000 0.243 140 G HA3 0.166 4.126 3.960 0.000 0.000 0.243 140 G C -0.282 174.670 174.900 0.087 0.000 1.288 140 G CA -0.670 44.478 45.100 0.079 0.000 0.901 140 G HN 0.368 nan 8.290 nan 0.000 0.516 141 R N 2.039 122.574 120.500 0.059 0.000 2.297 141 R HA 0.224 4.564 4.340 0.000 0.000 0.308 141 R C 0.110 176.418 176.300 0.014 0.000 1.029 141 R CA -0.905 55.222 56.100 0.045 0.000 0.929 141 R CB 1.404 31.729 30.300 0.041 0.000 1.046 141 R HN 0.308 nan 8.270 nan 0.000 0.461 142 I N 2.406 122.980 120.570 0.008 0.000 2.416 142 I HA 0.104 4.274 4.170 0.000 0.000 0.288 142 I C 0.804 176.903 176.117 -0.030 0.000 1.051 142 I CA 0.143 61.434 61.300 -0.014 0.000 1.375 142 I CB 0.651 38.648 38.000 -0.006 0.000 1.407 142 I HN 0.308 nan 8.210 nan 0.000 0.516 143 T N 7.872 122.392 114.554 -0.057 0.000 2.824 143 T HA 0.564 4.914 4.350 0.000 0.000 0.280 143 T C 0.176 174.807 174.700 -0.114 0.000 0.995 143 T CA -0.528 61.527 62.100 -0.075 0.000 1.009 143 T CB 1.317 70.136 68.868 -0.082 0.000 0.955 143 T HN 0.484 nan 8.240 nan 0.000 0.452 144 R N 1.648 122.089 120.500 -0.098 0.000 2.837 144 R HA 0.649 4.989 4.340 0.000 0.000 0.271 144 R C -1.048 175.191 176.300 -0.102 0.000 0.993 144 R CA -0.873 55.160 56.100 -0.112 0.000 0.931 144 R CB 2.025 32.288 30.300 -0.063 0.000 1.206 144 R HN 0.527 nan 8.270 nan 0.000 0.474 145 E N 1.045 121.184 120.200 -0.103 0.000 2.294 145 E HA 0.195 4.545 4.350 0.000 0.000 0.272 145 E C -1.039 175.554 176.600 -0.012 0.000 0.896 145 E CA -0.375 55.994 56.400 -0.051 0.000 0.802 145 E CB 0.658 30.327 29.700 -0.051 0.000 1.267 145 E HN 0.600 nan 8.360 nan 0.000 0.406 146 N N 3.123 121.823 118.700 0.001 0.000 2.741 146 N HA -0.227 4.513 4.740 0.000 0.000 0.250 146 N C 0.576 176.092 175.510 0.009 0.000 1.115 146 N CA 1.469 54.527 53.050 0.013 0.000 0.724 146 N CB -1.140 37.366 38.487 0.032 0.000 1.090 146 N HN 0.983 nan 8.380 nan 0.000 0.558 147 G N -1.025 107.773 108.800 -0.005 0.000 2.179 147 G HA2 -0.349 3.611 3.960 0.000 0.000 0.260 147 G HA3 -0.349 3.611 3.960 0.000 0.000 0.260 147 G C -0.011 174.882 174.900 -0.011 0.000 0.977 147 G CA 0.891 45.988 45.100 -0.005 0.000 0.641 147 G HN 0.487 nan 8.290 nan 0.000 0.533 148 K N 0.517 120.904 120.400 -0.021 0.000 2.185 148 K HA 0.587 4.907 4.320 0.000 0.000 0.269 148 K C 0.565 177.096 176.600 -0.116 0.000 0.987 148 K CA -0.796 55.474 56.287 -0.029 0.000 0.865 148 K CB 2.466 34.987 32.500 0.036 0.000 1.090 148 K HN 0.044 nan 8.250 nan 0.000 0.450 149 V N 3.271 123.121 119.914 -0.106 0.000 2.557 149 V HA -0.093 4.027 4.120 0.000 0.000 0.301 149 V C 0.892 176.787 176.094 -0.332 0.000 1.026 149 V CA 0.932 63.138 62.300 -0.156 0.000 1.137 149 V CB 0.863 32.628 31.823 -0.097 0.000 0.917 149 V HN 0.937 nan 8.190 nan 0.000 0.484 150 T N 2.986 117.289 114.554 -0.418 0.000 3.038 150 T HA 0.421 4.771 4.350 0.000 0.000 0.244 150 T C 0.554 175.025 174.700 -0.381 0.000 1.016 150 T CA 0.769 62.431 62.100 -0.730 0.000 1.098 150 T CB 0.660 69.138 68.868 -0.650 0.000 0.954 150 T HN 0.952 nan 8.240 nan 0.000 0.469 151 G N 0.115 108.790 108.800 -0.209 0.000 2.495 151 G HA2 0.585 4.545 3.960 0.000 0.000 0.294 151 G HA3 0.585 4.545 3.960 0.000 0.000 0.294 151 G C -2.178 172.679 174.900 -0.073 0.000 1.397 151 G CA -0.797 44.235 45.100 -0.113 0.000 0.790 151 G HN 0.198 nan 8.290 nan 0.000 0.486 152 I N 0.434 120.981 120.570 -0.038 0.000 2.466 152 I HA 0.511 4.681 4.170 0.000 0.000 0.289 152 I C -0.710 175.407 176.117 -0.000 0.000 1.026 152 I CA -1.148 60.141 61.300 -0.018 0.000 1.078 152 I CB 2.143 40.136 38.000 -0.011 0.000 1.249 152 I HN 0.331 nan 8.210 nan 0.000 0.429 153 V N 6.621 126.534 119.914 -0.001 0.000 2.350 153 V HA 0.377 4.497 4.120 0.000 0.000 0.285 153 V C 0.088 176.176 176.094 -0.009 0.000 1.014 153 V CA -0.399 61.906 62.300 0.009 0.000 0.831 153 V CB 1.437 33.263 31.823 0.005 0.000 1.000 153 V HN 0.604 nan 8.190 nan 0.000 0.433 154 E N 4.340 124.509 120.200 -0.051 0.000 2.481 154 E HA -0.024 4.326 4.350 0.000 0.000 0.263 154 E C 1.180 177.768 176.600 -0.020 0.000 0.992 154 E CA 0.399 56.735 56.400 -0.107 0.000 0.938 154 E CB 0.418 29.911 29.700 -0.344 0.000 0.933 154 E HN 0.867 nan 8.360 nan 0.000 0.453 155 H N 3.896 122.921 119.070 -0.076 0.000 2.292 155 H HA -0.207 4.349 4.556 0.000 0.000 0.292 155 H C 1.409 176.716 175.328 -0.035 0.000 1.100 155 H CA 2.450 58.467 56.048 -0.053 0.000 1.238 155 H CB 0.384 30.095 29.762 -0.084 0.000 1.355 155 H HN 0.368 nan 8.280 nan 0.000 0.484 156 K N -0.241 120.146 120.400 -0.022 0.000 2.152 156 K HA -0.143 4.177 4.320 0.000 0.000 0.206 156 K C 1.631 178.204 176.600 -0.046 0.000 1.048 156 K CA 1.856 58.120 56.287 -0.039 0.000 0.933 156 K CB 0.025 32.552 32.500 0.045 0.000 0.721 156 K HN 0.390 nan 8.250 nan 0.000 0.447 157 D N -0.075 120.321 120.400 -0.005 0.000 2.348 157 D HA 0.043 4.683 4.640 0.000 0.000 0.211 157 D C -0.066 176.216 176.300 -0.030 0.000 0.998 157 D CA 0.195 54.205 54.000 0.018 0.000 0.873 157 D CB 0.270 41.131 40.800 0.101 0.000 0.925 157 D HN 0.185 nan 8.370 nan 0.000 0.524 158 A N 0.655 123.425 122.820 -0.084 0.000 2.371 158 A HA 0.458 4.778 4.320 0.000 0.000 0.257 158 A C 0.919 178.441 177.584 -0.103 0.000 1.089 158 A CA -0.455 51.528 52.037 -0.091 0.000 0.794 158 A CB 0.149 19.085 19.000 -0.106 0.000 1.029 158 A HN 0.198 nan 8.150 nan 0.000 0.488 159 T N -0.442 114.074 114.554 -0.064 0.000 2.788 159 T HA 0.233 4.583 4.350 0.000 0.000 0.280 159 T C 0.381 175.045 174.700 -0.059 0.000 0.984 159 T CA 0.000 62.068 62.100 -0.054 0.000 0.972 159 T CB 0.480 69.329 68.868 -0.032 0.000 1.039 159 T HN 0.531 nan 8.240 nan 0.000 0.530 160 D N 0.326 120.700 120.400 -0.044 0.000 2.178 160 D HA -0.065 4.575 4.640 0.000 0.000 0.201 160 D C 1.934 178.222 176.300 -0.019 0.000 0.980 160 D CA 1.113 55.093 54.000 -0.032 0.000 0.842 160 D CB -0.155 40.633 40.800 -0.020 0.000 0.948 160 D HN 0.644 nan 8.370 nan 0.000 0.472 161 E N 0.827 121.017 120.200 -0.018 0.000 2.077 161 E HA -0.138 4.212 4.350 0.000 0.000 0.193 161 E C 2.141 178.735 176.600 -0.010 0.000 0.989 161 E CA 0.843 57.236 56.400 -0.011 0.000 0.800 161 E CB -0.177 29.517 29.700 -0.011 0.000 0.746 161 E HN 0.361 nan 8.360 nan 0.000 0.452 162 Q N -0.112 119.677 119.800 -0.017 0.000 2.123 162 Q HA 0.002 4.342 4.340 0.000 0.000 0.199 162 Q C 1.992 177.990 176.000 -0.004 0.000 0.966 162 Q CA 0.770 56.564 55.803 -0.014 0.000 0.845 162 Q CB 0.006 28.731 28.738 -0.023 0.000 0.907 162 Q HN 0.143 nan 8.270 nan 0.000 0.439 163 R N 0.195 120.687 120.500 -0.014 0.000 2.241 163 R HA -0.115 4.225 4.340 0.000 0.000 0.224 163 R C 1.901 178.226 176.300 0.042 0.000 1.101 163 R CA 0.599 56.709 56.100 0.018 0.000 0.995 163 R CB 0.082 30.375 30.300 -0.011 0.000 0.870 163 R HN 0.235 nan 8.270 nan 0.000 0.463 164 Q N 0.535 120.348 119.800 0.021 0.000 2.230 164 Q HA 0.041 4.381 4.340 0.000 0.000 0.202 164 Q C 0.784 176.797 176.000 0.021 0.000 0.963 164 Q CA 0.630 56.445 55.803 0.020 0.000 0.866 164 Q CB -0.006 28.737 28.738 0.009 0.000 0.931 164 Q HN 0.349 nan 8.270 nan 0.000 0.452 165 I N 1.647 122.229 120.570 0.020 0.000 2.775 165 I HA -0.196 3.974 4.170 0.000 0.000 0.290 165 I C 1.478 177.612 176.117 0.027 0.000 1.203 165 I CA 0.706 62.016 61.300 0.017 0.000 1.433 165 I CB 0.415 38.423 38.000 0.014 0.000 1.354 165 I HN 0.169 nan 8.210 nan 0.000 0.579 166 Q N 3.547 123.355 119.800 0.013 0.000 2.350 166 Q HA 0.082 4.422 4.340 0.000 0.000 0.225 166 Q C 0.250 176.249 176.000 -0.003 0.000 0.878 166 Q CA -0.003 55.806 55.803 0.010 0.000 0.935 166 Q CB 0.576 29.311 28.738 -0.005 0.000 1.099 166 Q HN 0.593 nan 8.270 nan 0.000 0.527 167 E N 1.935 122.133 120.200 -0.003 0.000 2.217 167 E HA 0.187 4.537 4.350 0.000 0.000 0.279 167 E C -0.767 175.840 176.600 0.011 0.000 1.068 167 E CA -0.347 56.050 56.400 -0.006 0.000 0.882 167 E CB 0.396 30.101 29.700 0.008 0.000 1.039 167 E HN 0.112 nan 8.360 nan 0.000 0.418 168 I N 1.454 122.024 120.570 0.000 0.000 3.023 168 I HA 0.458 4.628 4.170 0.000 0.000 0.312 168 I C -0.414 175.702 176.117 -0.001 0.000 1.056 168 I CA -1.210 60.101 61.300 0.017 0.000 1.033 168 I CB 1.303 39.322 38.000 0.032 0.000 1.233 168 I HN 0.274 nan 8.210 nan 0.000 0.462 169 N N 0.867 119.581 118.700 0.024 0.000 2.444 169 N HA 0.255 4.995 4.740 0.000 0.000 0.271 169 N C 0.762 176.264 175.510 -0.014 0.000 1.069 169 N CA 0.274 53.331 53.050 0.011 0.000 0.965 169 N CB 1.074 39.582 38.487 0.036 0.000 1.092 169 N HN 0.877 nan 8.380 nan 0.000 0.476 170 T N 0.572 115.086 114.554 -0.066 0.000 3.081 170 T HA 0.232 4.582 4.350 0.000 0.000 0.255 170 T C 1.301 175.890 174.700 -0.185 0.000 1.113 170 T CA 0.604 62.631 62.100 -0.122 0.000 1.082 170 T CB -0.329 68.455 68.868 -0.141 0.000 0.939 170 T HN 0.732 nan 8.240 nan 0.000 0.506 171 G N 1.321 110.036 108.800 -0.141 0.000 2.258 171 G HA2 -0.181 3.779 3.960 0.000 0.000 0.233 171 G HA3 -0.181 3.779 3.960 0.000 0.000 0.233 171 G C 0.032 174.719 174.900 -0.356 0.000 1.006 171 G CA -0.064 44.895 45.100 -0.236 0.000 0.620 171 G HN 0.637 nan 8.290 nan 0.000 0.511 172 I N 2.093 122.469 120.570 -0.324 0.000 2.395 172 I HA 0.577 4.747 4.170 0.000 0.000 0.289 172 I C 0.348 176.401 176.117 -0.107 0.000 1.023 172 I CA -0.720 60.446 61.300 -0.223 0.000 1.350 172 I CB 1.090 38.970 38.000 -0.201 0.000 1.409 172 I HN 0.350 nan 8.210 nan 0.000 0.507 173 L N 6.252 127.438 121.223 -0.061 0.000 2.568 173 L HA 0.728 5.068 4.340 0.000 0.000 0.257 173 L C -1.097 175.767 176.870 -0.010 0.000 1.024 173 L CA -0.775 54.050 54.840 -0.025 0.000 0.854 173 L CB 1.791 43.850 42.059 0.001 0.000 1.460 173 L HN 0.536 nan 8.230 nan 0.000 0.409 174 I N 0.507 121.080 120.570 0.006 0.000 2.656 174 I HA 0.934 5.104 4.170 0.000 0.000 0.292 174 I C -1.105 175.044 176.117 0.054 0.000 1.144 174 I CA -0.313 60.992 61.300 0.009 0.000 1.038 174 I CB 1.781 39.776 38.000 -0.008 0.000 1.244 174 I HN 1.217 nan 8.210 nan 0.000 0.420 175 A N 5.890 128.748 122.820 0.063 0.000 2.602 175 A HA 0.426 4.746 4.320 0.000 0.000 0.290 175 A C -1.413 176.193 177.584 0.036 0.000 1.114 175 A CA -0.784 51.331 52.037 0.129 0.000 0.683 175 A CB 1.512 20.720 19.000 0.346 0.000 1.281 175 A HN 0.731 nan 8.150 nan 0.000 0.416 176 N N 0.178 118.889 118.700 0.018 0.000 2.492 176 N HA 0.129 4.869 4.740 0.000 0.000 0.260 176 N C 1.287 176.746 175.510 -0.085 0.000 1.215 176 N CA 0.768 53.794 53.050 -0.041 0.000 0.923 176 N CB 1.433 39.889 38.487 -0.050 0.000 1.092 176 N HN 0.799 nan 8.380 nan 0.000 0.448 177 G N 2.859 111.627 108.800 -0.052 0.000 2.440 177 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 177 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 177 G C 1.416 176.316 174.900 0.000 0.000 1.154 177 G CA 1.140 46.245 45.100 0.009 0.000 0.767 177 G HN 0.755 nan 8.290 nan 0.000 0.552 178 A N 1.311 124.091 122.820 -0.066 0.000 1.865 178 A HA -0.096 4.224 4.320 0.000 0.000 0.217 178 A C 2.119 179.545 177.584 -0.264 0.000 1.191 178 A CA 2.142 54.109 52.037 -0.117 0.000 0.623 178 A CB -0.556 18.382 19.000 -0.103 0.000 0.826 178 A HN 0.302 nan 8.150 nan 0.000 0.444 179 D N -0.895 119.256 120.400 -0.414 0.000 2.123 179 D HA -0.179 4.461 4.640 0.000 0.000 0.196 179 D C 1.829 177.400 176.300 -1.215 0.000 0.992 179 D CA 1.829 55.257 54.000 -0.954 0.000 0.833 179 D CB -0.405 39.791 40.800 -1.005 0.000 0.954 179 D HN 0.396 nan 8.370 nan 0.000 0.455 180 M N 1.209 120.489 119.600 -0.535 0.000 2.065 180 M HA -0.155 4.325 4.480 0.000 0.000 0.259 180 M C 1.819 178.143 176.300 0.040 0.000 1.069 180 M CA 1.662 56.931 55.300 -0.052 0.000 1.110 180 M CB -0.136 32.539 32.600 0.125 0.000 1.328 180 M HN -0.202 nan 8.290 nan 0.000 0.405 181 K N -0.836 119.574 120.400 0.017 0.000 2.020 181 K HA -0.232 4.088 4.320 0.000 0.000 0.212 181 K C 2.272 178.845 176.600 -0.045 0.000 1.050 181 K CA 1.977 58.264 56.287 0.000 0.000 0.929 181 K CB -0.433 32.043 32.500 -0.039 0.000 0.714 181 K HN 0.372 nan 8.250 nan 0.000 0.443 182 R N 0.119 120.525 120.500 -0.157 0.000 2.083 182 R HA -0.169 4.171 4.340 0.000 0.000 0.237 182 R C 1.941 178.244 176.300 0.006 0.000 1.137 182 R CA 1.745 57.762 56.100 -0.139 0.000 0.951 182 R CB -0.101 30.043 30.300 -0.259 0.000 0.851 182 R HN 0.323 nan 8.270 nan 0.000 0.434 183 W N 0.742 122.081 121.300 0.064 0.000 2.418 183 W HA -0.051 4.609 4.660 0.000 0.000 0.292 183 W C 2.044 178.610 176.519 0.080 0.000 1.213 183 W CA 0.295 57.683 57.345 0.071 0.000 1.283 183 W CB -0.945 28.562 29.460 0.080 0.000 1.119 183 W HN 0.157 nan 8.180 nan 0.000 0.542 184 L N 0.588 121.990 121.223 0.300 0.000 2.012 184 L HA -0.238 4.102 4.340 0.000 0.000 0.210 184 L C 2.679 179.635 176.870 0.144 0.000 1.073 184 L CA 1.787 56.753 54.840 0.209 0.000 0.748 184 L CB -1.201 40.950 42.059 0.155 0.000 0.891 184 L HN -0.110 nan 8.230 nan 0.000 0.431 185 A N -0.087 122.792 122.820 0.099 0.000 2.024 185 A HA -0.212 4.108 4.320 0.000 0.000 0.220 185 A C 2.071 179.714 177.584 0.099 0.000 1.164 185 A CA 1.601 53.677 52.037 0.066 0.000 0.643 185 A CB -0.342 18.677 19.000 0.031 0.000 0.806 185 A HN 0.420 nan 8.150 nan 0.000 0.451 186 K N -0.333 120.149 120.400 0.137 0.000 2.444 186 K HA 0.268 4.588 4.320 0.000 0.000 0.193 186 K C -0.358 176.327 176.600 0.141 0.000 1.024 186 K CA -0.230 56.137 56.287 0.133 0.000 1.077 186 K CB -0.075 32.513 32.500 0.147 0.000 0.833 186 K HN 0.415 nan 8.250 nan 0.000 0.517 187 L N 2.168 123.498 121.223 0.179 0.000 2.499 187 L HA 0.025 4.365 4.340 0.000 0.000 0.273 187 L C 0.313 177.298 176.870 0.192 0.000 1.195 187 L CA 0.376 55.338 54.840 0.203 0.000 0.882 187 L CB 0.369 42.606 42.059 0.297 0.000 1.133 187 L HN 0.062 nan 8.230 nan 0.000 0.483 188 T N 1.075 115.653 114.554 0.038 0.000 2.950 188 T HA 0.274 4.624 4.350 0.000 0.000 0.288 188 T C 0.502 174.955 174.700 -0.412 0.000 1.035 188 T CA -0.687 61.348 62.100 -0.108 0.000 1.028 188 T CB 1.478 70.285 68.868 -0.102 0.000 1.109 188 T HN 0.697 nan 8.240 nan 0.000 0.514 189 N N 0.205 118.544 118.700 -0.603 0.000 2.351 189 N HA 0.059 4.799 4.740 0.000 0.000 0.254 189 N C -0.330 174.904 175.510 -0.461 0.000 1.241 189 N CA -0.412 52.161 53.050 -0.794 0.000 0.883 189 N CB -0.221 37.510 38.487 -1.260 0.000 1.202 189 N HN 0.285 nan 8.380 nan 0.000 0.512 190 N N 1.572 120.074 118.700 -0.330 0.000 3.091 190 N HA 0.070 4.810 4.740 0.000 0.000 0.301 190 N C -0.882 174.506 175.510 -0.204 0.000 1.325 190 N CA -0.240 52.682 53.050 -0.213 0.000 1.143 190 N CB -0.314 38.090 38.487 -0.139 0.000 1.450 190 N HN 0.471 nan 8.380 nan 0.000 0.542 191 N N -1.754 116.786 118.700 -0.267 0.000 3.091 191 N HA 0.327 5.067 4.740 0.000 0.000 0.329 191 N C 0.573 176.015 175.510 -0.113 0.000 1.430 191 N CA -0.716 52.209 53.050 -0.208 0.000 0.755 191 N CB 0.469 38.718 38.487 -0.397 0.000 1.626 191 N HN -0.066 nan 8.380 nan 0.000 0.614 192 A N -0.244 122.569 122.820 -0.011 0.000 1.978 192 A HA -0.189 4.131 4.320 0.000 0.000 0.220 192 A C 1.729 179.328 177.584 0.025 0.000 1.170 192 A CA 1.522 53.572 52.037 0.022 0.000 0.636 192 A CB -0.628 18.408 19.000 0.061 0.000 0.810 192 A HN 0.723 nan 8.150 nan 0.000 0.448 193 Q N -2.095 117.736 119.800 0.052 0.000 2.281 193 Q HA 0.310 4.650 4.340 0.000 0.000 0.215 193 Q C 0.913 176.899 176.000 -0.023 0.000 0.867 193 Q CA 0.237 56.074 55.803 0.057 0.000 0.940 193 Q CB 0.468 29.319 28.738 0.188 0.000 1.111 193 Q HN 0.806 nan 8.270 nan 0.000 0.513 194 G N 1.918 110.642 108.800 -0.126 0.000 2.273 194 G HA2 -0.284 3.676 3.960 0.000 0.000 0.280 194 G HA3 -0.284 3.676 3.960 0.000 0.000 0.280 194 G C -0.378 174.408 174.900 -0.189 0.000 1.047 194 G CA 0.455 45.450 45.100 -0.177 0.000 0.869 194 G HN 0.320 nan 8.290 nan 0.000 0.502 195 E N -1.446 118.615 120.200 -0.231 0.000 2.299 195 E HA 0.553 4.903 4.350 0.000 0.000 0.265 195 E C -0.920 175.518 176.600 -0.270 0.000 0.911 195 E CA -1.096 55.257 56.400 -0.078 0.000 0.789 195 E CB 1.217 31.034 29.700 0.195 0.000 1.246 195 E HN 0.198 nan 8.360 nan 0.000 0.427 196 Y N 0.957 121.281 120.300 0.039 0.000 2.425 196 Y HA 0.173 4.723 4.550 0.000 0.000 0.347 196 Y C -0.442 175.604 175.900 0.244 0.000 0.976 196 Y CA -0.332 57.809 58.100 0.068 0.000 1.190 196 Y CB 0.231 38.773 38.460 0.137 0.000 1.136 196 Y HN 0.319 nan 8.280 nan 0.000 0.517 197 Y N 4.388 124.778 120.300 0.149 0.000 2.425 197 Y HA 0.074 4.624 4.550 0.000 0.000 0.347 197 Y C 1.270 177.252 175.900 0.137 0.000 0.976 197 Y CA -0.905 57.267 58.100 0.120 0.000 1.190 197 Y CB 0.893 39.393 38.460 0.067 0.000 1.136 197 Y HN 0.638 nan 8.280 nan 0.000 0.517 198 I N 2.972 123.717 120.570 0.291 0.000 2.335 198 I HA -0.276 3.894 4.170 0.000 0.000 0.251 198 I C 2.408 178.631 176.117 0.176 0.000 1.129 198 I CA 2.046 63.482 61.300 0.228 0.000 1.402 198 I CB -0.372 37.753 38.000 0.209 0.000 1.069 198 I HN 0.760 nan 8.210 nan 0.000 0.424 199 T N -2.507 112.140 114.554 0.155 0.000 2.849 199 T HA -0.200 4.150 4.350 0.000 0.000 0.270 199 T C 1.626 176.374 174.700 0.080 0.000 1.066 199 T CA 1.513 63.666 62.100 0.088 0.000 1.130 199 T CB -0.719 68.168 68.868 0.032 0.000 0.864 199 T HN 0.305 nan 8.240 nan 0.000 0.481 200 D N 1.852 122.339 120.400 0.146 0.000 2.263 200 D HA -0.033 4.607 4.640 0.000 0.000 0.208 200 D C 2.009 178.312 176.300 0.005 0.000 0.971 200 D CA 0.900 54.958 54.000 0.095 0.000 0.867 200 D CB -0.503 40.372 40.800 0.124 0.000 0.929 200 D HN 0.748 nan 8.370 nan 0.000 0.492 201 I N -2.201 118.368 120.570 -0.001 0.000 2.700 201 I HA -0.194 3.976 4.170 0.000 0.000 0.261 201 I C 1.534 177.404 176.117 -0.412 0.000 1.219 201 I CA 0.714 61.914 61.300 -0.167 0.000 1.463 201 I CB -0.176 37.815 38.000 -0.015 0.000 1.092 201 I HN -0.165 nan 8.210 nan 0.000 0.452 202 I N 2.565 123.001 120.570 -0.224 0.000 2.163 202 I HA -0.164 4.006 4.170 0.000 0.000 0.240 202 I C 3.077 179.089 176.117 -0.176 0.000 1.081 202 I CA 1.676 62.845 61.300 -0.218 0.000 1.353 202 I CB -1.786 36.145 38.000 -0.116 0.000 1.054 202 I HN 0.334 nan 8.210 nan 0.000 0.407 203 A N 0.900 123.661 122.820 -0.099 0.000 1.933 203 A HA -0.138 4.182 4.320 0.000 0.000 0.218 203 A C 2.422 179.987 177.584 -0.032 0.000 1.175 203 A CA 1.226 53.250 52.037 -0.020 0.000 0.628 203 A CB -0.810 18.192 19.000 0.002 0.000 0.814 203 A HN 0.402 nan 8.150 nan 0.000 0.444 204 L N -0.967 120.169 121.223 -0.144 0.000 2.046 204 L HA -0.195 4.145 4.340 0.000 0.000 0.208 204 L C 3.111 179.815 176.870 -0.276 0.000 1.077 204 L CA 1.111 55.848 54.840 -0.172 0.000 0.747 204 L CB -0.586 41.351 42.059 -0.202 0.000 0.896 204 L HN 0.451 nan 8.230 nan 0.000 0.432 205 A N -0.804 121.664 122.820 -0.586 0.000 1.898 205 A HA -0.278 4.042 4.320 0.000 0.000 0.216 205 A C 2.183 179.728 177.584 -0.065 0.000 1.181 205 A CA 1.391 53.142 52.037 -0.477 0.000 0.620 205 A CB -0.849 17.676 19.000 -0.793 0.000 0.819 205 A HN 0.451 nan 8.150 nan 0.000 0.442 206 Y N 0.492 120.696 120.300 -0.160 0.000 2.181 206 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 206 Y C 2.495 178.376 175.900 -0.031 0.000 1.146 206 Y CA 2.168 60.224 58.100 -0.072 0.000 1.164 206 Y CB -0.449 37.968 38.460 -0.070 0.000 0.982 206 Y HN 0.436 nan 8.280 nan 0.000 0.515 207 Q N -0.022 119.765 119.800 -0.022 0.000 2.084 207 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 207 Q C 1.786 177.748 176.000 -0.063 0.000 0.978 207 Q CA 1.795 57.555 55.803 -0.071 0.000 0.844 207 Q CB -0.165 28.579 28.738 0.010 0.000 0.898 207 Q HN 0.616 nan 8.270 nan 0.000 0.426 208 E N -0.935 119.275 120.200 0.016 0.000 2.515 208 E HA -0.062 4.288 4.350 0.000 0.000 0.201 208 E C 0.856 177.465 176.600 0.014 0.000 1.071 208 E CA 0.351 56.790 56.400 0.065 0.000 0.880 208 E CB 0.064 29.885 29.700 0.201 0.000 0.828 208 E HN 0.565 nan 8.360 nan 0.000 0.540 209 G N 1.771 110.525 108.800 -0.077 0.000 2.176 209 G HA2 -0.319 3.641 3.960 0.000 0.000 0.253 209 G HA3 -0.319 3.641 3.960 0.000 0.000 0.253 209 G C 0.310 175.190 174.900 -0.033 0.000 0.979 209 G CA 0.090 45.127 45.100 -0.106 0.000 0.641 209 G HN 0.195 nan 8.290 nan 0.000 0.530 210 R N 0.653 121.178 120.500 0.041 0.000 2.637 210 R HA 0.538 4.878 4.340 0.000 0.000 0.269 210 R C 0.394 176.751 176.300 0.097 0.000 1.089 210 R CA -0.051 56.108 56.100 0.098 0.000 1.177 210 R CB 0.659 31.080 30.300 0.202 0.000 1.091 210 R HN 0.459 nan 8.270 nan 0.000 0.540 211 E N 1.580 121.840 120.200 0.100 0.000 2.191 211 E HA 0.245 4.595 4.350 0.000 0.000 0.278 211 E C -1.127 175.517 176.600 0.074 0.000 0.972 211 E CA -0.744 55.717 56.400 0.101 0.000 0.804 211 E CB 0.951 30.696 29.700 0.076 0.000 1.110 211 E HN 0.276 nan 8.360 nan 0.000 0.394 212 I N 4.228 124.831 120.570 0.056 0.000 2.362 212 I HA 0.206 4.376 4.170 0.000 0.000 0.289 212 I C -0.766 175.347 176.117 -0.007 0.000 0.994 212 I CA -0.660 60.645 61.300 0.008 0.000 1.158 212 I CB 1.775 39.756 38.000 -0.032 0.000 1.315 212 I HN 0.303 nan 8.210 nan 0.000 0.451 213 V N 5.797 125.702 119.914 -0.015 0.000 2.384 213 V HA 0.744 4.864 4.120 0.000 0.000 0.287 213 V C 0.266 176.320 176.094 -0.067 0.000 1.020 213 V CA -0.781 61.498 62.300 -0.035 0.000 0.850 213 V CB 1.482 33.289 31.823 -0.027 0.000 0.987 213 V HN 0.819 nan 8.190 nan 0.000 0.436 214 A N 5.064 127.826 122.820 -0.096 0.000 2.301 214 A HA 0.797 5.117 4.320 0.000 0.000 0.298 214 A C -0.464 176.944 177.584 -0.293 0.000 1.185 214 A CA -0.340 51.604 52.037 -0.154 0.000 0.830 214 A CB 1.040 19.970 19.000 -0.117 0.000 1.112 214 A HN 0.643 nan 8.150 nan 0.000 0.508 215 V N 3.278 123.001 119.914 -0.317 0.000 2.960 215 V HA 0.461 4.581 4.120 0.000 0.000 0.315 215 V C -0.578 175.243 176.094 -0.455 0.000 1.087 215 V CA -0.746 61.327 62.300 -0.378 0.000 0.982 215 V CB 2.019 33.739 31.823 -0.173 0.000 1.039 215 V HN 0.978 nan 8.190 nan 0.000 0.437 216 H N 2.755 121.806 119.070 -0.032 0.000 2.621 216 H HA 0.510 5.066 4.556 0.000 0.000 0.360 216 H C -2.477 172.829 175.328 -0.037 0.000 1.163 216 H CA -2.093 53.933 56.048 -0.038 0.000 1.194 216 H CB 1.940 31.682 29.762 -0.034 0.000 1.649 216 H HN 0.421 nan 8.280 nan 0.000 0.532 217 P HA 0.071 nan 4.420 nan 0.000 0.277 217 P C 0.591 177.907 177.300 0.028 0.000 1.240 217 P CA -0.417 62.699 63.100 0.026 0.000 0.798 217 P CB 1.723 33.422 31.700 -0.002 0.000 0.979 218 Q N 1.034 120.842 119.800 0.013 0.000 2.050 218 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 218 Q C 0.568 176.569 176.000 0.002 0.000 0.980 218 Q CA 1.652 57.461 55.803 0.010 0.000 0.840 218 Q CB 0.061 28.803 28.738 0.007 0.000 0.898 218 Q HN 0.559 nan 8.270 nan 0.000 0.424 219 R N -0.663 119.836 120.500 -0.003 0.000 2.744 219 R HA 0.346 4.686 4.340 0.000 0.000 0.279 219 R C 1.084 177.373 176.300 -0.018 0.000 0.977 219 R CA -0.439 55.655 56.100 -0.009 0.000 0.906 219 R CB 1.236 31.533 30.300 -0.004 0.000 1.197 219 R HN -0.044 nan 8.270 nan 0.000 0.463 220 L N 0.892 122.099 121.223 -0.027 0.000 2.083 220 L HA -0.217 4.123 4.340 0.000 0.000 0.209 220 L C 2.233 179.082 176.870 -0.035 0.000 1.083 220 L CA 1.990 56.805 54.840 -0.040 0.000 0.752 220 L CB -0.282 41.749 42.059 -0.046 0.000 0.899 220 L HN 0.820 nan 8.230 nan 0.000 0.433 221 S N -0.932 114.755 115.700 -0.020 0.000 2.440 221 S HA -0.275 4.195 4.470 0.000 0.000 0.238 221 S C 1.729 176.322 174.600 -0.013 0.000 1.010 221 S CA 1.392 59.585 58.200 -0.012 0.000 0.972 221 S CB -0.415 62.785 63.200 0.001 0.000 0.774 221 S HN 0.570 nan 8.310 nan 0.000 0.501 222 E N 1.255 121.447 120.200 -0.014 0.000 2.338 222 E HA -0.091 4.259 4.350 0.000 0.000 0.197 222 E C 1.252 177.834 176.600 -0.029 0.000 1.007 222 E CA 1.274 57.666 56.400 -0.013 0.000 0.849 222 E CB 0.013 29.709 29.700 -0.008 0.000 0.774 222 E HN 0.673 nan 8.360 nan 0.000 0.506 223 V N -1.632 118.256 119.914 -0.042 0.000 3.159 223 V HA 0.300 4.420 4.120 0.000 0.000 0.333 223 V C -0.007 176.060 176.094 -0.046 0.000 1.424 223 V CA -0.607 61.656 62.300 -0.061 0.000 1.125 223 V CB 0.546 32.315 31.823 -0.089 0.000 1.075 223 V HN -0.049 nan 8.190 nan 0.000 0.482 224 E N 2.630 122.814 120.200 -0.027 0.000 2.257 224 E HA 0.454 4.804 4.350 0.000 0.000 0.278 224 E C 0.524 177.140 176.600 0.026 0.000 1.049 224 E CA 0.606 57.002 56.400 -0.007 0.000 0.876 224 E CB 1.710 31.406 29.700 -0.007 0.000 1.035 224 E HN 0.641 nan 8.360 nan 0.000 0.419 225 G N 1.751 110.589 108.800 0.063 0.000 2.425 225 G HA2 0.410 4.370 3.960 0.000 0.000 0.302 225 G HA3 0.410 4.370 3.960 0.000 0.000 0.302 225 G C -0.531 174.397 174.900 0.047 0.000 1.159 225 G CA -0.453 44.700 45.100 0.088 0.000 0.865 225 G HN 0.313 nan 8.290 nan 0.000 0.515 226 V N 2.158 122.086 119.914 0.024 0.000 2.435 226 V HA 0.324 4.444 4.120 0.000 0.000 0.290 226 V C -0.022 176.054 176.094 -0.030 0.000 1.030 226 V CA -0.751 61.545 62.300 -0.007 0.000 0.881 226 V CB 1.710 33.519 31.823 -0.022 0.000 0.983 226 V HN 0.810 nan 8.190 nan 0.000 0.445 227 N N 2.933 121.607 118.700 -0.043 0.000 2.168 227 N HA 0.116 4.856 4.740 0.000 0.000 0.216 227 N C -0.161 175.285 175.510 -0.107 0.000 1.259 227 N CA 0.037 53.042 53.050 -0.073 0.000 0.902 227 N CB 0.898 39.353 38.487 -0.054 0.000 1.079 227 N HN 0.883 nan 8.380 nan 0.000 0.507 228 N N -1.119 117.532 118.700 -0.081 0.000 2.708 228 N HA 0.285 5.025 4.740 0.000 0.000 0.257 228 N C 0.487 175.975 175.510 -0.038 0.000 1.373 228 N CA -0.655 52.349 53.050 -0.077 0.000 0.843 228 N CB 1.226 39.689 38.487 -0.041 0.000 1.503 228 N HN -0.363 nan 8.380 nan 0.000 0.504 229 R N -0.357 120.140 120.500 -0.004 0.000 2.105 229 R HA -0.075 4.265 4.340 0.000 0.000 0.239 229 R C 1.340 177.659 176.300 0.031 0.000 1.135 229 R CA 0.796 56.914 56.100 0.031 0.000 0.967 229 R CB -0.972 29.370 30.300 0.071 0.000 0.861 229 R HN 0.568 nan 8.270 nan 0.000 0.442 230 L N 1.929 123.170 121.223 0.031 0.000 1.989 230 L HA -0.204 4.136 4.340 0.000 0.000 0.211 230 L C 2.222 179.105 176.870 0.021 0.000 1.071 230 L CA 1.826 56.683 54.840 0.029 0.000 0.749 230 L CB -0.659 41.418 42.059 0.030 0.000 0.890 230 L HN 0.142 nan 8.230 nan 0.000 0.431 231 Q N -1.168 118.639 119.800 0.013 0.000 2.084 231 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 231 Q C 2.183 178.187 176.000 0.007 0.000 0.978 231 Q CA 1.626 57.435 55.803 0.009 0.000 0.844 231 Q CB -0.437 28.304 28.738 0.006 0.000 0.898 231 Q HN 0.459 nan 8.270 nan 0.000 0.426 232 L N 1.070 122.295 121.223 0.003 0.000 2.017 232 L HA -0.204 4.136 4.340 0.000 0.000 0.208 232 L C 2.402 179.282 176.870 0.016 0.000 1.073 232 L CA 2.362 57.205 54.840 0.005 0.000 0.745 232 L CB -0.936 41.131 42.059 0.013 0.000 0.894 232 L HN 0.268 nan 8.230 nan 0.000 0.432 233 S N -0.500 115.216 115.700 0.026 0.000 2.387 233 S HA -0.286 4.184 4.470 0.000 0.000 0.230 233 S C 2.131 176.749 174.600 0.031 0.000 1.035 233 S CA 1.497 59.716 58.200 0.032 0.000 1.014 233 S CB -0.647 62.573 63.200 0.034 0.000 0.836 233 S HN 0.578 nan 8.310 nan 0.000 0.466 234 R N 0.779 121.294 120.500 0.025 0.000 2.092 234 R HA 0.236 4.576 4.340 0.000 0.000 0.231 234 R C 2.411 178.728 176.300 0.028 0.000 1.119 234 R CA 1.368 57.483 56.100 0.025 0.000 0.970 234 R CB -0.551 29.761 30.300 0.019 0.000 0.864 234 R HN 0.399 nan 8.270 nan 0.000 0.440 235 L N 0.448 121.682 121.223 0.018 0.000 2.201 235 L HA -0.128 4.212 4.340 0.000 0.000 0.212 235 L C 2.325 179.219 176.870 0.041 0.000 1.105 235 L CA 0.975 55.823 54.840 0.014 0.000 0.775 235 L CB -0.268 41.777 42.059 -0.023 0.000 0.913 235 L HN 0.194 nan 8.230 nan 0.000 0.440 236 E N 0.542 120.768 120.200 0.043 0.000 2.072 236 E HA -0.205 4.145 4.350 0.000 0.000 0.191 236 E C 2.204 178.875 176.600 0.118 0.000 0.985 236 E CA 1.143 57.593 56.400 0.082 0.000 0.801 236 E CB 0.129 29.864 29.700 0.059 0.000 0.750 236 E HN 0.046 nan 8.360 nan 0.000 0.452 237 R N -0.238 120.308 120.500 0.077 0.000 2.075 237 R HA -0.005 4.335 4.340 0.000 0.000 0.232 237 R C 2.340 178.680 176.300 0.067 0.000 1.126 237 R CA 1.072 57.212 56.100 0.066 0.000 0.963 237 R CB -0.987 29.340 30.300 0.045 0.000 0.858 237 R HN 0.150 nan 8.270 nan 0.000 0.435 238 V N -0.063 119.892 119.914 0.069 0.000 2.261 238 V HA -0.274 3.846 4.120 0.000 0.000 0.246 238 V C 1.944 178.090 176.094 0.086 0.000 1.047 238 V CA 1.935 64.271 62.300 0.060 0.000 1.015 238 V CB -0.663 31.190 31.823 0.051 0.000 0.642 238 V HN 0.276 nan 8.190 nan 0.000 0.446 239 Y N 0.769 121.065 120.300 -0.008 0.000 2.181 239 Y HA -0.240 4.310 4.550 0.000 0.000 0.288 239 Y C 2.705 178.627 175.900 0.037 0.000 1.146 239 Y CA 1.823 59.923 58.100 0.000 0.000 1.164 239 Y CB -0.174 38.267 38.460 -0.031 0.000 0.982 239 Y HN 0.214 nan 8.280 nan 0.000 0.515 240 Q N -0.539 119.291 119.800 0.049 0.000 2.079 240 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 240 Q C 2.636 178.620 176.000 -0.027 0.000 0.974 240 Q CA 1.556 57.354 55.803 -0.008 0.000 0.840 240 Q CB -0.883 27.909 28.738 0.089 0.000 0.898 240 Q HN 0.458 nan 8.270 nan 0.000 0.430 241 S N 0.528 116.225 115.700 -0.005 0.000 2.382 241 S HA -0.166 4.304 4.470 0.000 0.000 0.228 241 S C 1.704 176.273 174.600 -0.052 0.000 1.027 241 S CA 1.263 59.457 58.200 -0.009 0.000 0.991 241 S CB 0.086 63.288 63.200 0.004 0.000 0.823 241 S HN 0.360 nan 8.310 nan 0.000 0.469 242 E N 0.171 120.318 120.200 -0.089 0.000 2.047 242 E HA -0.137 4.213 4.350 0.000 0.000 0.191 242 E C 2.535 179.045 176.600 -0.149 0.000 0.987 242 E CA 1.197 57.532 56.400 -0.107 0.000 0.799 242 E CB -0.130 29.507 29.700 -0.105 0.000 0.752 242 E HN 0.404 nan 8.360 nan 0.000 0.449 243 Q N 0.156 119.803 119.800 -0.255 0.000 2.096 243 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 243 Q C 2.172 178.114 176.000 -0.095 0.000 0.982 243 Q CA 1.580 57.263 55.803 -0.200 0.000 0.850 243 Q CB -0.511 28.076 28.738 -0.251 0.000 0.901 243 Q HN 0.288 nan 8.270 nan 0.000 0.422 244 A N 1.051 123.835 122.820 -0.061 0.000 1.877 244 A HA -0.191 4.129 4.320 0.000 0.000 0.216 244 A C 2.012 179.505 177.584 -0.151 0.000 1.186 244 A CA 1.486 53.451 52.037 -0.120 0.000 0.620 244 A CB -0.434 18.552 19.000 -0.023 0.000 0.822 244 A HN 0.389 nan 8.150 nan 0.000 0.443 245 E N -0.315 119.826 120.200 -0.098 0.000 2.150 245 E HA -0.151 4.199 4.350 0.000 0.000 0.193 245 E C 1.961 178.511 176.600 -0.085 0.000 0.985 245 E CA 0.815 57.164 56.400 -0.085 0.000 0.814 245 E CB -0.075 29.591 29.700 -0.058 0.000 0.752 245 E HN 0.428 nan 8.360 nan 0.000 0.466 246 K N 0.757 121.108 120.400 -0.082 0.000 1.991 246 K HA -0.141 4.179 4.320 0.000 0.000 0.212 246 K C 2.311 178.867 176.600 -0.074 0.000 1.049 246 K CA 0.913 57.163 56.287 -0.061 0.000 0.932 246 K CB -0.464 32.007 32.500 -0.049 0.000 0.717 246 K HN 0.166 nan 8.250 nan 0.000 0.441 247 L N 1.004 122.152 121.223 -0.124 0.000 2.043 247 L HA -0.230 4.110 4.340 0.000 0.000 0.212 247 L C 2.565 179.316 176.870 -0.198 0.000 1.075 247 L CA 1.111 55.835 54.840 -0.195 0.000 0.752 247 L CB -0.527 41.337 42.059 -0.325 0.000 0.891 247 L HN 0.151 nan 8.230 nan 0.000 0.432 248 L N -0.716 120.398 121.223 -0.181 0.000 2.046 248 L HA -0.247 4.093 4.340 0.000 0.000 0.208 248 L C 2.467 179.283 176.870 -0.091 0.000 1.077 248 L CA 1.273 56.026 54.840 -0.144 0.000 0.747 248 L CB -0.371 41.613 42.059 -0.125 0.000 0.896 248 L HN 0.261 nan 8.230 nan 0.000 0.432 249 L N -0.711 120.470 121.223 -0.069 0.000 2.201 249 L HA -0.113 4.227 4.340 0.000 0.000 0.212 249 L C 2.457 179.314 176.870 -0.022 0.000 1.105 249 L CA 0.765 55.581 54.840 -0.040 0.000 0.775 249 L CB -0.526 41.514 42.059 -0.032 0.000 0.913 249 L HN 0.217 nan 8.230 nan 0.000 0.440 250 A N -0.608 122.201 122.820 -0.019 0.000 2.238 250 A HA 0.307 4.627 4.320 0.000 0.000 0.208 250 A C 1.687 179.304 177.584 0.054 0.000 1.177 250 A CA 0.791 52.850 52.037 0.038 0.000 0.804 250 A CB -0.351 18.707 19.000 0.097 0.000 0.823 250 A HN 0.519 nan 8.150 nan 0.000 0.482 251 G N -2.089 106.702 108.800 -0.015 0.000 2.179 251 G HA2 -0.172 3.788 3.960 0.000 0.000 0.220 251 G HA3 -0.172 3.788 3.960 0.000 0.000 0.220 251 G C 0.085 174.941 174.900 -0.073 0.000 0.990 251 G CA -0.016 45.076 45.100 -0.013 0.000 0.646 251 G HN 0.714 nan 8.290 nan 0.000 0.517 252 V N 1.936 121.736 119.914 -0.190 0.000 2.406 252 V HA 0.618 4.738 4.120 0.000 0.000 0.272 252 V C 0.688 176.655 176.094 -0.210 0.000 1.043 252 V CA -0.362 61.774 62.300 -0.274 0.000 0.915 252 V CB 1.408 32.930 31.823 -0.501 0.000 0.988 252 V HN 0.375 nan 8.190 nan 0.000 0.466 253 M N 7.137 126.646 119.600 -0.151 0.000 2.143 253 M HA 0.375 4.855 4.480 0.000 0.000 0.348 253 M C -0.768 175.438 176.300 -0.157 0.000 1.375 253 M CA 0.077 55.300 55.300 -0.129 0.000 1.124 253 M CB 0.010 32.562 32.600 -0.080 0.000 1.669 253 M HN 0.445 nan 8.290 nan 0.000 0.469 254 L N 5.785 126.898 121.223 -0.183 0.000 2.265 254 L HA 0.427 4.767 4.340 0.000 0.000 0.289 254 L C 1.243 178.055 176.870 -0.097 0.000 1.033 254 L CA -0.889 53.835 54.840 -0.194 0.000 0.814 254 L CB 1.090 42.959 42.059 -0.317 0.000 1.203 254 L HN 0.632 nan 8.230 nan 0.000 0.423 255 R N 1.139 121.607 120.500 -0.053 0.000 2.200 255 R HA -0.066 4.274 4.340 0.000 0.000 0.234 255 R C -0.104 176.186 176.300 -0.016 0.000 1.127 255 R CA 0.796 56.879 56.100 -0.029 0.000 0.989 255 R CB -0.431 29.860 30.300 -0.015 0.000 0.869 255 R HN 0.609 nan 8.270 nan 0.000 0.459 256 D N -1.342 119.055 120.400 -0.005 0.000 2.333 256 D HA 0.101 4.741 4.640 0.000 0.000 0.225 256 D C -2.130 174.185 176.300 0.026 0.000 1.345 256 D CA -1.518 52.488 54.000 0.009 0.000 0.971 256 D CB 1.566 42.382 40.800 0.026 0.000 1.451 256 D HN -0.141 nan 8.370 nan 0.000 0.561 257 P HA -0.073 nan 4.420 nan 0.000 0.222 257 P C 1.048 178.389 177.300 0.068 0.000 1.147 257 P CA 0.543 63.644 63.100 0.002 0.000 0.790 257 P CB 0.319 31.988 31.700 -0.052 0.000 0.780 258 A N 0.045 122.896 122.820 0.052 0.000 2.119 258 A HA -0.024 4.296 4.320 0.000 0.000 0.217 258 A C 1.795 179.423 177.584 0.075 0.000 1.153 258 A CA 0.599 52.670 52.037 0.056 0.000 0.692 258 A CB -0.611 18.410 19.000 0.035 0.000 0.799 258 A HN 0.111 nan 8.150 nan 0.000 0.458 259 R N -1.269 119.287 120.500 0.094 0.000 3.026 259 R HA 0.393 4.733 4.340 0.000 0.000 0.317 259 R C -1.521 174.873 176.300 0.156 0.000 1.278 259 R CA -0.154 56.003 56.100 0.094 0.000 1.407 259 R CB 0.170 30.512 30.300 0.070 0.000 1.368 259 R HN 0.374 nan 8.270 nan 0.000 0.612 260 F N 0.052 120.002 119.950 -0.002 0.000 2.581 260 F HA 0.383 4.910 4.527 0.000 0.000 0.311 260 F C -1.593 174.209 175.800 0.004 0.000 1.113 260 F CA -0.861 57.135 58.000 -0.006 0.000 0.935 260 F CB 2.060 41.045 39.000 -0.024 0.000 1.232 260 F HN 0.024 nan 8.300 nan 0.000 0.445 261 D N 5.402 125.275 120.400 -0.878 0.000 2.696 261 D HA 0.402 5.042 4.640 0.000 0.000 0.251 261 D C -1.665 174.209 176.300 -0.710 0.000 1.188 261 D CA -0.259 53.413 54.000 -0.548 0.000 0.876 261 D CB 2.301 42.959 40.800 -0.238 0.000 1.334 261 D HN 0.496 nan 8.370 nan 0.000 0.540 262 L N 2.735 123.747 121.223 -0.352 0.000 2.276 262 L HA 0.490 4.830 4.340 0.000 0.000 0.286 262 L C -0.565 176.337 176.870 0.054 0.000 1.024 262 L CA -0.171 54.604 54.840 -0.108 0.000 0.826 262 L CB 0.581 42.722 42.059 0.137 0.000 1.211 262 L HN 0.364 nan 8.230 nan 0.000 0.422 263 R N 4.619 125.130 120.500 0.020 0.000 2.983 263 R HA 0.646 4.986 4.340 0.000 0.000 0.300 263 R C 0.003 176.333 176.300 0.050 0.000 1.367 263 R CA 0.081 56.215 56.100 0.056 0.000 1.564 263 R CB 0.781 31.088 30.300 0.013 0.000 1.314 263 R HN 0.976 nan 8.270 nan 0.000 0.622 264 G N -0.392 108.459 108.800 0.085 0.000 2.470 264 G HA2 -0.070 3.890 3.960 0.000 0.000 0.145 264 G HA3 -0.070 3.890 3.960 0.000 0.000 0.145 264 G C -1.168 173.783 174.900 0.085 0.000 1.223 264 G CA -0.630 44.507 45.100 0.062 0.000 1.058 264 G HN 0.079 nan 8.290 nan 0.000 0.469 265 T N 1.571 116.164 114.554 0.065 0.000 2.840 265 T HA 0.630 4.980 4.350 0.000 0.000 0.287 265 T C -0.763 173.983 174.700 0.076 0.000 0.991 265 T CA -0.359 61.785 62.100 0.073 0.000 0.964 265 T CB 1.637 70.535 68.868 0.050 0.000 0.954 265 T HN 0.613 nan 8.240 nan 0.000 0.438 266 L N 3.632 124.917 121.223 0.104 0.000 2.296 266 L HA 0.575 4.915 4.340 0.000 0.000 0.286 266 L C -0.637 176.309 176.870 0.126 0.000 1.023 266 L CA -0.349 54.565 54.840 0.122 0.000 0.812 266 L CB 1.368 43.529 42.059 0.170 0.000 1.223 266 L HN 0.643 nan 8.230 nan 0.000 0.421 267 T N 4.253 118.858 114.554 0.086 0.000 2.797 267 T HA 0.567 4.917 4.350 0.000 0.000 0.279 267 T C -0.612 174.120 174.700 0.053 0.000 0.991 267 T CA -0.343 61.772 62.100 0.026 0.000 0.979 267 T CB 0.787 69.645 68.868 -0.016 0.000 0.943 267 T HN 0.666 nan 8.240 nan 0.000 0.444 268 H N 0.259 119.310 119.070 -0.030 0.000 2.930 268 H HA 0.661 5.217 4.556 0.000 0.000 0.371 268 H C 0.099 175.382 175.328 -0.076 0.000 1.169 268 H CA -1.061 54.956 56.048 -0.052 0.000 1.157 268 H CB 1.061 30.806 29.762 -0.028 0.000 1.789 268 H HN 0.713 nan 8.280 nan 0.000 0.547 269 G N 1.077 109.847 108.800 -0.049 0.000 2.546 269 G HA2 0.254 4.214 3.960 0.000 0.000 0.239 269 G HA3 0.254 4.214 3.960 0.000 0.000 0.239 269 G C -0.296 174.757 174.900 0.256 0.000 1.476 269 G CA -0.876 44.146 45.100 -0.130 0.000 1.064 269 G HN 0.739 nan 8.290 nan 0.000 0.561 270 R N -0.825 119.960 120.500 0.474 0.000 2.598 270 R HA 0.311 4.651 4.340 0.000 0.000 0.279 270 R C -0.533 175.878 176.300 0.185 0.000 0.984 270 R CA -0.239 56.030 56.100 0.282 0.000 0.999 270 R CB 0.664 31.082 30.300 0.196 0.000 1.114 270 R HN 0.520 nan 8.270 nan 0.000 0.493 271 D N 0.790 121.250 120.400 0.100 0.000 2.911 271 D HA -0.143 4.497 4.640 0.000 0.000 0.227 271 D C -0.410 175.912 176.300 0.037 0.000 1.164 271 D CA 0.760 54.790 54.000 0.051 0.000 0.782 271 D CB -1.040 39.786 40.800 0.044 0.000 1.094 271 D HN 0.211 nan 8.370 nan 0.000 0.425 272 V N 0.499 120.432 119.914 0.031 0.000 2.715 272 V HA 0.094 4.214 4.120 0.000 0.000 0.299 272 V C 0.834 176.904 176.094 -0.040 0.000 1.054 272 V CA 0.450 62.750 62.300 0.000 0.000 1.077 272 V CB 1.662 33.478 31.823 -0.012 0.000 0.972 272 V HN 0.081 nan 8.190 nan 0.000 0.484 273 E N 4.241 124.423 120.200 -0.030 0.000 2.218 273 E HA 0.547 4.897 4.350 0.000 0.000 0.263 273 E C -1.472 175.108 176.600 -0.034 0.000 0.879 273 E CA -0.556 55.819 56.400 -0.041 0.000 0.762 273 E CB 1.454 31.138 29.700 -0.027 0.000 1.166 273 E HN 0.612 nan 8.360 nan 0.000 0.415 274 I N 3.707 124.248 120.570 -0.048 0.000 2.418 274 I HA 0.242 4.412 4.170 0.000 0.000 0.287 274 I C 0.177 176.292 176.117 -0.003 0.000 1.008 274 I CA -0.802 60.493 61.300 -0.008 0.000 1.104 274 I CB 1.519 39.533 38.000 0.024 0.000 1.264 274 I HN 0.502 nan 8.210 nan 0.000 0.438 275 D N 3.531 123.933 120.400 0.003 0.000 2.447 275 D HA 0.164 4.804 4.640 0.000 0.000 0.265 275 D C 0.176 176.494 176.300 0.030 0.000 1.250 275 D CA 0.047 54.045 54.000 -0.004 0.000 1.046 275 D CB 1.129 41.909 40.800 -0.034 0.000 1.095 275 D HN 0.569 nan 8.370 nan 0.000 0.555 276 T N -0.379 114.187 114.554 0.019 0.000 2.906 276 T HA 0.039 4.389 4.350 0.000 0.000 0.320 276 T C 0.518 175.243 174.700 0.041 0.000 1.088 276 T CA -0.419 61.706 62.100 0.043 0.000 1.120 276 T CB 0.155 69.045 68.868 0.036 0.000 1.000 276 T HN 0.457 nan 8.240 nan 0.000 0.550 277 N N -0.643 118.095 118.700 0.064 0.000 2.721 277 N HA -0.138 4.602 4.740 0.000 0.000 0.249 277 N C -0.521 175.000 175.510 0.019 0.000 1.072 277 N CA 0.501 53.579 53.050 0.048 0.000 0.710 277 N CB -1.755 36.775 38.487 0.073 0.000 0.993 277 N HN 0.596 nan 8.380 nan 0.000 0.547 278 V N 1.111 121.039 119.914 0.023 0.000 2.567 278 V HA 0.458 4.578 4.120 0.000 0.000 0.289 278 V C 0.946 176.943 176.094 -0.162 0.000 1.049 278 V CA -0.435 61.853 62.300 -0.019 0.000 0.969 278 V CB 1.896 33.761 31.823 0.071 0.000 0.995 278 V HN 0.102 nan 8.190 nan 0.000 0.471 279 I N 5.203 125.686 120.570 -0.145 0.000 2.433 279 I HA 0.465 4.635 4.170 0.000 0.000 0.292 279 I C -0.911 175.106 176.117 -0.166 0.000 1.001 279 I CA -0.562 60.614 61.300 -0.207 0.000 1.119 279 I CB 1.901 39.836 38.000 -0.109 0.000 1.289 279 I HN 0.291 nan 8.210 nan 0.000 0.438 280 I N 5.580 126.020 120.570 -0.215 0.000 2.382 280 I HA 0.392 4.562 4.170 0.000 0.000 0.286 280 I C -0.178 175.904 176.117 -0.058 0.000 1.002 280 I CA -0.465 60.779 61.300 -0.094 0.000 1.135 280 I CB 1.347 39.321 38.000 -0.044 0.000 1.288 280 I HN 0.621 nan 8.210 nan 0.000 0.448 281 E N 3.726 123.910 120.200 -0.026 0.000 2.199 281 E HA 0.644 4.994 4.350 0.000 0.000 0.269 281 E C 0.404 177.006 176.600 0.002 0.000 0.899 281 E CA -0.580 55.813 56.400 -0.011 0.000 0.772 281 E CB 2.525 32.217 29.700 -0.014 0.000 1.155 281 E HN 0.806 nan 8.360 nan 0.000 0.408 282 G N 3.293 112.098 108.800 0.008 0.000 2.562 282 G HA2 -0.299 3.661 3.960 0.000 0.000 0.250 282 G HA3 -0.299 3.661 3.960 0.000 0.000 0.250 282 G C -0.575 174.335 174.900 0.017 0.000 1.269 282 G CA -0.468 44.637 45.100 0.009 0.000 0.919 282 G HN 0.636 nan 8.290 nan 0.000 0.574 283 N N -0.269 118.440 118.700 0.014 0.000 2.420 283 N HA 0.511 5.251 4.740 0.000 0.000 0.249 283 N C -0.501 175.021 175.510 0.019 0.000 1.033 283 N CA -0.342 52.719 53.050 0.018 0.000 0.944 283 N CB 1.932 40.425 38.487 0.011 0.000 1.113 283 N HN 0.514 nan 8.380 nan 0.000 0.502 284 V N 1.767 121.699 119.914 0.030 0.000 2.604 284 V HA 0.487 4.607 4.120 0.000 0.000 0.305 284 V C -0.128 175.987 176.094 0.034 0.000 1.043 284 V CA -0.540 61.779 62.300 0.031 0.000 0.888 284 V CB 2.160 34.006 31.823 0.039 0.000 0.995 284 V HN 0.572 nan 8.190 nan 0.000 0.429 285 T N 6.028 120.595 114.554 0.021 0.000 2.812 285 T HA 0.635 4.985 4.350 0.000 0.000 0.282 285 T C -0.661 174.045 174.700 0.010 0.000 0.990 285 T CA -0.305 61.802 62.100 0.012 0.000 0.960 285 T CB 0.859 69.722 68.868 -0.009 0.000 0.948 285 T HN 0.363 nan 8.240 nan 0.000 0.438 286 L N 3.058 124.293 121.223 0.020 0.000 2.319 286 L HA 0.593 4.933 4.340 0.000 0.000 0.281 286 L C 1.138 177.984 176.870 -0.039 0.000 1.005 286 L CA -0.971 53.876 54.840 0.012 0.000 0.828 286 L CB 1.367 43.454 42.059 0.047 0.000 1.227 286 L HN 0.734 nan 8.230 nan 0.000 0.415 287 G N 1.225 109.981 108.800 -0.072 0.000 2.653 287 G HA2 0.127 4.087 3.960 0.000 0.000 0.265 287 G HA3 0.127 4.087 3.960 0.000 0.000 0.265 287 G C -0.007 174.807 174.900 -0.144 0.000 1.237 287 G CA -0.519 44.479 45.100 -0.171 0.000 0.946 287 G HN 0.567 nan 8.290 nan 0.000 0.522 288 H N -0.207 118.880 119.070 0.027 0.000 3.001 288 H HA 0.040 4.596 4.556 0.000 0.000 0.334 288 H C 0.952 176.292 175.328 0.020 0.000 1.034 288 H CA 0.785 56.850 56.048 0.027 0.000 1.420 288 H CB 0.306 30.078 29.762 0.017 0.000 1.405 288 H HN 0.676 nan 8.280 nan 0.000 0.593 289 R N -0.509 120.075 120.500 0.141 0.000 3.863 289 R HA -0.156 4.184 4.340 0.000 0.000 0.313 289 R C -0.226 176.101 176.300 0.045 0.000 1.202 289 R CA 0.264 56.410 56.100 0.076 0.000 0.852 289 R CB -1.920 28.422 30.300 0.069 0.000 1.292 289 R HN 0.220 nan 8.270 nan 0.000 0.519 290 V N 1.325 121.262 119.914 0.038 0.000 2.740 290 V HA 0.058 4.178 4.120 0.000 0.000 0.303 290 V C 0.917 177.018 176.094 0.011 0.000 1.054 290 V CA 0.498 62.810 62.300 0.020 0.000 1.106 290 V CB 1.306 33.138 31.823 0.014 0.000 0.957 290 V HN 0.106 nan 8.190 nan 0.000 0.486 291 K N 5.075 125.479 120.400 0.006 0.000 2.394 291 K HA 0.510 4.830 4.320 0.000 0.000 0.260 291 K C -1.243 175.353 176.600 -0.007 0.000 0.967 291 K CA -0.660 55.626 56.287 -0.003 0.000 0.855 291 K CB 1.448 33.945 32.500 -0.005 0.000 1.101 291 K HN 0.395 nan 8.250 nan 0.000 0.433 292 I N 3.045 123.611 120.570 -0.007 0.000 2.330 292 I HA 0.200 4.370 4.170 0.000 0.000 0.289 292 I C 1.044 177.141 176.117 -0.033 0.000 1.001 292 I CA -0.470 60.823 61.300 -0.011 0.000 1.193 292 I CB 0.756 38.764 38.000 0.013 0.000 1.345 292 I HN 0.637 nan 8.210 nan 0.000 0.461 293 G N 3.928 112.692 108.800 -0.061 0.000 2.636 293 G HA2 0.179 4.139 3.960 0.000 0.000 0.246 293 G HA3 0.179 4.139 3.960 0.000 0.000 0.246 293 G C 0.226 175.027 174.900 -0.166 0.000 1.216 293 G CA -0.214 44.821 45.100 -0.107 0.000 0.854 293 G HN 0.582 nan 8.290 nan 0.000 0.572 294 T N -0.849 113.570 114.554 -0.224 0.000 2.934 294 T HA 0.371 4.721 4.350 0.000 0.000 0.306 294 T C 1.696 176.087 174.700 -0.516 0.000 1.042 294 T CA 1.749 63.686 62.100 -0.271 0.000 1.145 294 T CB -0.109 68.627 68.868 -0.220 0.000 0.982 294 T HN 2.074 nan 8.240 nan 0.000 0.544 295 G N 3.048 111.695 108.800 -0.255 0.000 2.168 295 G HA2 -0.261 3.699 3.960 0.000 0.000 0.263 295 G HA3 -0.261 3.699 3.960 0.000 0.000 0.263 295 G C 0.620 175.489 174.900 -0.051 0.000 0.977 295 G CA 0.109 45.135 45.100 -0.122 0.000 0.659 295 G HN 0.993 nan 8.290 nan 0.000 0.533 296 C N -0.018 119.225 119.300 -0.095 0.000 2.676 296 C HA 0.506 4.966 4.460 0.000 0.000 0.416 296 C C 1.101 176.086 174.990 -0.008 0.000 1.299 296 C CA -0.258 58.739 59.018 -0.036 0.000 2.048 296 C CB 1.036 28.751 27.740 -0.042 0.000 2.713 296 C HN 0.400 nan 8.230 nan 0.000 0.624 297 V N 5.415 125.332 119.914 0.005 0.000 2.350 297 V HA 0.377 4.497 4.120 0.000 0.000 0.285 297 V C -0.191 175.902 176.094 -0.002 0.000 1.014 297 V CA -0.208 62.089 62.300 -0.004 0.000 0.831 297 V CB 0.968 32.794 31.823 0.006 0.000 1.000 297 V HN 0.591 nan 8.190 nan 0.000 0.433 298 I N 5.085 125.650 120.570 -0.008 0.000 2.339 298 I HA 0.536 4.706 4.170 0.000 0.000 0.290 298 I C -0.093 176.023 176.117 -0.001 0.000 0.994 298 I CA -0.485 60.816 61.300 0.001 0.000 1.191 298 I CB 1.424 39.431 38.000 0.011 0.000 1.343 298 I HN 0.599 nan 8.210 nan 0.000 0.458 299 K N 6.331 126.732 120.400 0.002 0.000 2.443 299 K HA 0.332 4.652 4.320 0.000 0.000 0.252 299 K C -0.359 176.244 176.600 0.004 0.000 0.933 299 K CA -0.499 55.788 56.287 0.001 0.000 0.792 299 K CB 1.101 33.600 32.500 -0.002 0.000 1.185 299 K HN 0.515 nan 8.250 nan 0.000 0.425 300 N N 2.114 120.817 118.700 0.005 0.000 2.691 300 N HA -0.162 4.578 4.740 0.000 0.000 0.277 300 N C -1.444 174.069 175.510 0.005 0.000 1.029 300 N CA 1.159 54.212 53.050 0.005 0.000 0.798 300 N CB -0.694 37.795 38.487 0.002 0.000 0.922 300 N HN 0.506 nan 8.380 nan 0.000 0.562 301 S N -0.650 115.055 115.700 0.007 0.000 2.588 301 S HA 0.636 5.106 4.470 0.000 0.000 0.275 301 S C -0.246 174.358 174.600 0.007 0.000 1.130 301 S CA -0.708 57.496 58.200 0.006 0.000 0.855 301 S CB 3.135 66.339 63.200 0.007 0.000 1.116 301 S HN 0.042 nan 8.310 nan 0.000 0.472 302 V N 2.533 122.449 119.914 0.003 0.000 2.444 302 V HA 0.513 4.633 4.120 0.000 0.000 0.294 302 V C -0.879 175.215 176.094 -0.001 0.000 1.022 302 V CA -0.419 61.880 62.300 -0.000 0.000 0.850 302 V CB 1.201 33.022 31.823 -0.004 0.000 0.992 302 V HN 0.738 nan 8.190 nan 0.000 0.426 303 I N 4.215 124.784 120.570 -0.001 0.000 2.362 303 I HA 0.503 4.673 4.170 0.000 0.000 0.289 303 I C 1.052 177.164 176.117 -0.008 0.000 0.994 303 I CA -0.311 60.988 61.300 -0.001 0.000 1.158 303 I CB 1.738 39.741 38.000 0.005 0.000 1.315 303 I HN 0.705 nan 8.210 nan 0.000 0.451 304 G N 4.383 113.180 108.800 -0.005 0.000 2.606 304 G HA2 0.112 4.072 3.960 0.000 0.000 0.252 304 G HA3 0.112 4.072 3.960 0.000 0.000 0.252 304 G C -0.247 174.654 174.900 0.001 0.000 1.206 304 G CA -0.490 44.606 45.100 -0.006 0.000 0.861 304 G HN 0.570 nan 8.290 nan 0.000 0.561 305 D N 0.449 120.854 120.400 0.009 0.000 2.515 305 D HA 0.045 4.686 4.640 0.000 0.000 0.232 305 D C 0.689 177.014 176.300 0.041 0.000 1.157 305 D CA 0.659 54.684 54.000 0.041 0.000 0.871 305 D CB 0.503 41.362 40.800 0.099 0.000 1.200 305 D HN 0.502 nan 8.370 nan 0.000 0.466 306 D N -0.944 119.486 120.400 0.049 0.000 3.059 306 D HA -0.206 4.434 4.640 0.000 0.000 0.213 306 D C -0.109 176.205 176.300 0.022 0.000 1.144 306 D CA 0.593 54.615 54.000 0.036 0.000 0.975 306 D CB -1.451 39.369 40.800 0.033 0.000 1.125 306 D HN 0.339 nan 8.370 nan 0.000 0.412 307 c N 1.050 119.661 118.600 0.018 0.000 2.652 307 c HA 0.311 4.881 4.570 0.000 0.000 0.412 307 c C 1.007 175.102 174.090 0.009 0.000 1.294 307 c CA -0.118 56.218 56.329 0.011 0.000 2.127 307 c CB 0.636 43.151 42.510 0.009 0.000 2.691 307 c HN 0.216 nan 8.230 nan 0.000 0.615 308 E N 2.706 122.909 120.200 0.005 0.000 2.191 308 E HA 0.505 4.855 4.350 0.000 0.000 0.263 308 E C -1.212 175.387 176.600 -0.002 0.000 0.881 308 E CA -0.465 55.936 56.400 0.001 0.000 0.757 308 E CB 0.626 30.326 29.700 0.000 0.000 1.147 308 E HN 0.495 nan 8.360 nan 0.000 0.414 309 I N 4.372 124.938 120.570 -0.008 0.000 2.330 309 I HA 0.162 4.332 4.170 0.000 0.000 0.289 309 I C 0.604 176.706 176.117 -0.025 0.000 1.001 309 I CA -0.593 60.700 61.300 -0.011 0.000 1.193 309 I CB 0.619 38.613 38.000 -0.010 0.000 1.345 309 I HN 0.576 nan 8.210 nan 0.000 0.461 310 S N 7.564 123.252 115.700 -0.020 0.000 2.589 310 S HA 0.373 4.843 4.470 0.000 0.000 0.265 310 S C -2.517 172.042 174.600 -0.068 0.000 1.342 310 S CA -0.892 57.289 58.200 -0.032 0.000 1.005 310 S CB 0.044 63.239 63.200 -0.008 0.000 0.909 310 S HN 0.381 nan 8.310 nan 0.000 0.555 311 P HA 0.046 nan 4.420 nan 0.000 0.266 311 P C -0.502 176.646 177.300 -0.253 0.000 1.186 311 P CA 0.371 63.279 63.100 -0.321 0.000 0.767 311 P CB -0.365 31.115 31.700 -0.367 0.000 0.820 312 Y N -1.789 118.517 120.300 0.009 0.000 4.177 312 Y HA -0.245 4.305 4.550 0.000 0.000 0.227 312 Y C 0.490 176.392 175.900 0.005 0.000 1.154 312 Y CA 0.313 58.416 58.100 0.006 0.000 1.887 312 Y CB -2.669 35.794 38.460 0.005 0.000 1.594 312 Y HN 0.263 nan 8.280 nan 0.000 0.668 313 T N 0.587 115.168 114.554 0.046 0.000 2.882 313 T HA 0.554 4.904 4.350 0.000 0.000 0.287 313 T C 0.242 174.964 174.700 0.036 0.000 0.992 313 T CA -0.630 61.496 62.100 0.044 0.000 1.076 313 T CB 2.031 70.908 68.868 0.016 0.000 0.961 313 T HN -0.013 nan 8.240 nan 0.000 0.490 314 V N 3.859 123.794 119.914 0.035 0.000 2.347 314 V HA 0.320 4.440 4.120 0.000 0.000 0.280 314 V C -0.157 175.947 176.094 0.016 0.000 1.021 314 V CA -0.642 61.672 62.300 0.025 0.000 0.847 314 V CB 1.420 33.258 31.823 0.025 0.000 0.990 314 V HN 0.692 nan 8.190 nan 0.000 0.444 315 V N 5.284 125.204 119.914 0.011 0.000 2.350 315 V HA 0.488 4.608 4.120 0.000 0.000 0.276 315 V C -0.022 176.076 176.094 0.007 0.000 1.028 315 V CA -0.390 61.915 62.300 0.009 0.000 0.860 315 V CB 1.423 33.250 31.823 0.008 0.000 0.990 315 V HN 0.937 nan 8.190 nan 0.000 0.453 316 E N 3.178 123.381 120.200 0.006 0.000 2.272 316 E HA 0.341 4.691 4.350 0.000 0.000 0.269 316 E C -0.853 175.749 176.600 0.004 0.000 0.877 316 E CA -0.643 55.759 56.400 0.004 0.000 0.755 316 E CB 1.373 31.075 29.700 0.004 0.000 1.192 316 E HN 0.726 nan 8.360 nan 0.000 0.422 317 D N 1.180 121.581 120.400 0.003 0.000 2.701 317 D HA -0.224 4.416 4.640 0.000 0.000 0.235 317 D C -0.974 175.328 176.300 0.002 0.000 1.155 317 D CA 1.410 55.411 54.000 0.002 0.000 0.649 317 D CB -1.118 39.682 40.800 0.001 0.000 1.050 317 D HN 0.447 nan 8.370 nan 0.000 0.425 318 A N 0.356 123.178 122.820 0.003 0.000 2.374 318 A HA 0.638 4.958 4.320 0.000 0.000 0.317 318 A C -0.094 177.492 177.584 0.003 0.000 1.094 318 A CA -0.675 51.364 52.037 0.003 0.000 0.765 318 A CB 1.722 20.724 19.000 0.004 0.000 1.268 318 A HN 0.078 nan 8.150 nan 0.000 0.438 319 N N 2.190 120.892 118.700 0.002 0.000 2.479 319 N HA 0.407 5.147 4.740 0.000 0.000 0.261 319 N C -1.590 173.921 175.510 0.002 0.000 0.979 319 N CA -0.212 52.839 53.050 0.002 0.000 0.930 319 N CB 0.771 39.258 38.487 0.001 0.000 1.172 319 N HN 0.595 nan 8.380 nan 0.000 0.499 320 L N 2.541 123.766 121.223 0.002 0.000 2.264 320 L HA 0.501 4.841 4.340 0.000 0.000 0.289 320 L C 0.987 177.860 176.870 0.004 0.000 1.044 320 L CA -0.954 53.888 54.840 0.004 0.000 0.807 320 L CB 1.307 43.368 42.059 0.004 0.000 1.192 320 L HN 0.465 nan 8.230 nan 0.000 0.425 321 A N 3.067 125.890 122.820 0.005 0.000 2.561 321 A HA 0.402 4.722 4.320 0.000 0.000 0.234 321 A C 0.822 178.411 177.584 0.007 0.000 1.055 321 A CA 0.146 52.187 52.037 0.006 0.000 0.756 321 A CB 0.174 19.177 19.000 0.006 0.000 0.986 321 A HN 0.868 nan 8.150 nan 0.000 0.505 322 A N 1.833 124.659 122.820 0.009 0.000 2.536 322 A HA 0.499 4.819 4.320 0.000 0.000 0.234 322 A C 1.560 179.153 177.584 0.014 0.000 1.076 322 A CA 0.942 52.987 52.037 0.014 0.000 0.769 322 A CB -0.730 18.281 19.000 0.019 0.000 1.020 322 A HN 2.777 nan 8.150 nan 0.000 0.508 323 A N -0.949 121.881 122.820 0.016 0.000 2.847 323 A HA -0.182 4.138 4.320 0.000 0.000 0.263 323 A C 1.045 178.636 177.584 0.011 0.000 1.391 323 A CA 1.141 53.187 52.037 0.014 0.000 0.866 323 A CB -2.856 16.153 19.000 0.014 0.000 1.057 323 A HN 2.556 nan 8.150 nan 0.000 0.673 324 c N -1.146 117.460 118.600 0.010 0.000 2.604 324 c HA 0.734 5.304 4.570 0.000 0.000 0.396 324 c C 0.625 174.719 174.090 0.007 0.000 1.282 324 c CA 0.232 56.565 56.329 0.008 0.000 2.292 324 c CB 0.574 43.089 42.510 0.007 0.000 2.633 324 c HN 0.917 nan 8.230 nan 0.000 0.620 325 T N 4.824 119.382 114.554 0.006 0.000 2.934 325 T HA 0.527 4.877 4.350 0.000 0.000 0.328 325 T C -0.107 174.597 174.700 0.006 0.000 1.068 325 T CA -0.094 62.009 62.100 0.005 0.000 1.018 325 T CB -0.075 68.797 68.868 0.006 0.000 1.009 325 T HN 0.589 nan 8.240 nan 0.000 0.471 326 I N 0.000 120.573 120.570 0.005 0.000 2.984 326 I HA 0.000 4.170 4.170 0.000 0.000 0.288 326 I CA 0.000 61.304 61.300 0.006 0.000 1.566 326 I CB 0.000 38.004 38.000 0.006 0.000 1.214 326 I HN 0.000 nan 8.210 nan 0.000 0.494