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 3mcz_1_A DATA FIRST_RESID 8 DATA SEQUENCE TIYESTEDKA ALTSVVDLVK LSDQYRQSAI LHYAVADKLF DLTQTGRTPA DATA SEQUENCE EVAASFGXVE GKAAILLHAL AALGLLTKEG DAFRNTALTE RYLTTTSADY DATA SEQUENCE IGPIVEHQYL QWDNWPRLGE ILRSEKPLAF QQESRFAHDT RARDAFNDAX DATA SEQUENCE VRLSQPXVDV VSELGVFARA RTVIDLAGGH GTYLAQVLRR HPQLTGQIWD DATA SEQUENCE LPTTRDAARK TIHAHDLGGR VEFFEKNLLD ARNFEGGAAD VVXLNDCLHY DATA SEQUENCE FDAREAREVI GHAAGLVKPG GALLILTXTX NDDRVTPALS ADFSLHXXVN DATA SEQUENCE TNHGELHPTP WIAGVVRDAG LAVGERSIGR YTLLIGQRSS G 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.700 174.700 -0.000 0.000 1.109 8 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 8 T CB 0.000 68.870 68.868 0.003 0.000 0.612 9 I N 3.343 123.912 120.570 -0.002 0.000 2.286 9 I HA 0.060 4.230 4.170 -0.001 0.000 0.248 9 I C 3.219 179.365 176.117 0.049 0.000 1.115 9 I CA 2.642 63.953 61.300 0.018 0.000 1.392 9 I CB -0.860 37.154 38.000 0.023 0.000 1.065 9 I HN 0.922 nan 8.210 nan 0.000 0.418 10 Y N 0.733 121.069 120.300 0.060 0.000 2.465 10 Y HA 0.070 4.620 4.550 -0.001 0.000 0.289 10 Y C 1.675 177.633 175.900 0.097 0.000 1.150 10 Y CA 0.925 59.092 58.100 0.111 0.000 1.293 10 Y CB -2.070 36.437 38.460 0.077 0.000 0.977 10 Y HN 0.423 nan 8.280 nan 0.000 0.556 11 E N 0.952 121.186 120.200 0.055 0.000 2.467 11 E HA 0.315 4.665 4.350 -0.001 0.000 0.264 11 E C 0.661 177.284 176.600 0.038 0.000 1.020 11 E CA 0.364 56.790 56.400 0.043 0.000 0.945 11 E CB -0.091 29.624 29.700 0.026 0.000 0.942 11 E HN 0.784 nan 8.360 nan 0.000 0.449 12 S N -0.214 115.505 115.700 0.032 0.000 2.598 12 S HA 0.460 4.929 4.470 -0.001 0.000 0.256 12 S C 0.464 175.070 174.600 0.010 0.000 1.350 12 S CA 0.443 58.655 58.200 0.021 0.000 0.984 12 S CB 0.281 63.492 63.200 0.020 0.000 0.930 12 S HN 1.335 nan 8.310 nan 0.000 0.577 13 T N 0.238 114.792 114.554 0.001 0.000 2.883 13 T HA 0.490 4.840 4.350 -0.001 0.000 0.301 13 T C -1.142 173.557 174.700 -0.002 0.000 1.158 13 T CA -0.989 61.110 62.100 -0.001 0.000 1.007 13 T CB 1.189 70.052 68.868 -0.008 0.000 1.186 13 T HN 0.492 nan 8.240 nan 0.000 0.499 14 E N 1.452 121.653 120.200 0.001 0.000 2.398 14 E HA 0.083 4.433 4.350 -0.001 0.000 0.263 14 E C 0.459 177.060 176.600 0.001 0.000 1.046 14 E CA -0.115 56.286 56.400 0.002 0.000 0.908 14 E CB 0.813 30.514 29.700 0.003 0.000 0.963 14 E HN 0.660 nan 8.360 nan 0.000 0.431 15 D N 1.375 121.777 120.400 0.002 0.000 2.149 15 D HA -0.098 4.542 4.640 -0.001 0.000 0.198 15 D C 0.040 176.342 176.300 0.004 0.000 0.990 15 D CA 1.538 55.540 54.000 0.003 0.000 0.839 15 D CB 0.351 41.153 40.800 0.004 0.000 0.948 15 D HN 0.108 nan 8.370 nan 0.000 0.460 16 K N -0.278 120.124 120.400 0.004 0.000 2.270 16 K HA 0.638 4.957 4.320 -0.001 0.000 0.255 16 K C -0.525 176.077 176.600 0.004 0.000 0.936 16 K CA -0.541 55.749 56.287 0.004 0.000 0.809 16 K CB 2.517 35.019 32.500 0.004 0.000 1.131 16 K HN -0.164 nan 8.250 nan 0.000 0.427 17 A N 1.190 124.012 122.820 0.004 0.000 2.568 17 A HA 0.374 4.694 4.320 -0.001 0.000 0.287 17 A C 0.163 177.749 177.584 0.003 0.000 0.967 17 A CA -0.296 51.744 52.037 0.004 0.000 1.004 17 A CB 0.303 19.306 19.000 0.005 0.000 1.233 17 A HN 0.612 nan 8.150 nan 0.000 0.513 18 A N 0.386 123.208 122.820 0.003 0.000 2.477 18 A HA 0.557 4.876 4.320 -0.001 0.000 0.246 18 A C 0.165 177.750 177.584 0.002 0.000 1.078 18 A CA 0.015 52.054 52.037 0.003 0.000 0.770 18 A CB -0.127 18.875 19.000 0.003 0.000 1.011 18 A HN 0.565 nan 8.150 nan 0.000 0.494 19 L N 2.150 123.373 121.223 0.001 0.000 2.380 19 L HA 0.334 4.674 4.340 -0.001 0.000 0.273 19 L C 1.331 178.202 176.870 0.001 0.000 1.138 19 L CA 0.519 55.359 54.840 0.001 0.000 0.832 19 L CB 0.956 43.015 42.059 0.001 0.000 1.124 19 L HN 0.931 nan 8.230 nan 0.000 0.454 20 T N -2.954 111.601 114.554 0.001 0.000 3.262 20 T HA 0.263 4.612 4.350 -0.001 0.000 0.300 20 T C 0.041 174.741 174.700 0.001 0.000 0.959 20 T CA 0.022 62.123 62.100 0.001 0.000 0.936 20 T CB 0.136 69.004 68.868 0.001 0.000 1.169 20 T HN 0.583 nan 8.240 nan 0.000 0.532 21 S N -0.788 114.912 115.700 0.001 0.000 2.550 21 S HA 0.571 5.041 4.470 -0.001 0.000 0.270 21 S C 0.574 175.174 174.600 0.001 0.000 1.145 21 S CA -0.179 58.022 58.200 0.001 0.000 0.852 21 S CB 1.553 64.753 63.200 0.000 0.000 1.119 21 S HN 0.081 nan 8.310 nan 0.000 0.465 22 V N 2.184 122.099 119.914 0.001 0.000 2.515 22 V HA -0.088 4.032 4.120 -0.001 0.000 0.250 22 V C 2.010 178.104 176.094 0.001 0.000 1.058 22 V CA 2.303 64.604 62.300 0.002 0.000 1.064 22 V CB -0.630 31.194 31.823 0.002 0.000 0.675 22 V HN 0.780 nan 8.190 nan 0.000 0.461 23 V N 0.473 120.387 119.914 0.000 0.000 2.287 23 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 23 V C 2.338 178.431 176.094 -0.001 0.000 1.053 23 V CA 2.551 64.851 62.300 -0.001 0.000 1.027 23 V CB -0.833 30.989 31.823 -0.002 0.000 0.646 23 V HN 0.579 nan 8.190 nan 0.000 0.447 24 D N -0.472 119.927 120.400 -0.001 0.000 2.178 24 D HA -0.116 4.524 4.640 -0.001 0.000 0.202 24 D C 1.878 178.178 176.300 -0.000 0.000 0.974 24 D CA 0.816 54.815 54.000 -0.002 0.000 0.841 24 D CB -0.250 40.549 40.800 -0.002 0.000 0.953 24 D HN 0.290 nan 8.370 nan 0.000 0.478 25 L N 0.364 121.587 121.223 0.001 0.000 2.017 25 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 25 L C 2.236 179.110 176.870 0.007 0.000 1.073 25 L CA 1.276 56.118 54.840 0.004 0.000 0.745 25 L CB -0.518 41.543 42.059 0.004 0.000 0.894 25 L HN -0.100 nan 8.230 nan 0.000 0.432 26 V N -0.554 119.364 119.914 0.006 0.000 2.407 26 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 26 V C 2.531 178.629 176.094 0.007 0.000 1.055 26 V CA 1.794 64.100 62.300 0.009 0.000 1.049 26 V CB -0.645 31.182 31.823 0.006 0.000 0.662 26 V HN 0.438 nan 8.190 nan 0.000 0.455 27 K N -0.303 120.097 120.400 -0.001 0.000 2.057 27 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 27 K C 2.135 178.732 176.600 -0.005 0.000 1.049 27 K CA 1.539 57.821 56.287 -0.009 0.000 0.931 27 K CB -0.355 32.139 32.500 -0.011 0.000 0.714 27 K HN 0.316 nan 8.250 nan 0.000 0.440 28 L N 0.658 121.882 121.223 0.002 0.000 2.046 28 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 28 L C 2.380 179.269 176.870 0.031 0.000 1.077 28 L CA 1.530 56.374 54.840 0.006 0.000 0.747 28 L CB -0.406 41.653 42.059 0.001 0.000 0.896 28 L HN 0.057 nan 8.230 nan 0.000 0.432 29 S N -1.339 114.386 115.700 0.042 0.000 2.442 29 S HA -0.217 4.253 4.470 -0.001 0.000 0.236 29 S C 1.629 176.333 174.600 0.173 0.000 1.007 29 S CA 1.603 59.852 58.200 0.083 0.000 0.965 29 S CB -0.356 62.880 63.200 0.059 0.000 0.773 29 S HN 0.705 nan 8.310 nan 0.000 0.504 30 D N 0.288 120.734 120.400 0.077 0.000 2.367 30 D HA 0.019 4.659 4.640 -0.001 0.000 0.207 30 D C 2.046 178.221 176.300 -0.208 0.000 1.034 30 D CA 0.403 54.379 54.000 -0.040 0.000 0.861 30 D CB -0.142 40.622 40.800 -0.060 0.000 0.943 30 D HN 0.666 nan 8.370 nan 0.000 0.515 31 Q N -0.109 119.655 119.800 -0.060 0.000 2.436 31 Q HA -0.199 4.140 4.340 -0.001 0.000 0.209 31 Q C 1.577 177.535 176.000 -0.069 0.000 0.965 31 Q CA 0.850 56.607 55.803 -0.077 0.000 0.910 31 Q CB -0.875 27.848 28.738 -0.026 0.000 0.980 31 Q HN 0.603 nan 8.270 nan 0.000 0.491 32 Y N 0.658 120.959 120.300 0.001 0.000 2.315 32 Y HA -0.057 4.493 4.550 -0.000 0.000 0.288 32 Y C 1.868 177.882 175.900 0.189 0.000 1.154 32 Y CA 0.950 59.086 58.100 0.060 0.000 1.229 32 Y CB -0.404 38.035 38.460 -0.034 0.000 0.980 32 Y HN -0.068 nan 8.280 nan 0.000 0.540 33 R N 0.400 120.552 120.500 -0.579 0.000 2.091 33 R HA -0.169 4.170 4.340 -0.001 0.000 0.238 33 R C 2.218 178.445 176.300 -0.121 0.000 1.136 33 R CA 1.673 57.578 56.100 -0.326 0.000 0.959 33 R CB -0.356 29.701 30.300 -0.405 0.000 0.856 33 R HN 0.437 nan 8.270 nan 0.000 0.437 34 Q N 0.405 120.137 119.800 -0.114 0.000 2.124 34 Q HA -0.085 4.255 4.340 -0.001 0.000 0.202 34 Q C 2.192 178.137 176.000 -0.092 0.000 0.977 34 Q CA 1.520 57.276 55.803 -0.077 0.000 0.850 34 Q CB -0.324 28.380 28.738 -0.057 0.000 0.901 34 Q HN 0.249 nan 8.270 nan 0.000 0.429 35 S N 1.472 117.125 115.700 -0.078 0.000 2.359 35 S HA -0.185 4.285 4.470 -0.001 0.000 0.223 35 S C 2.070 176.286 174.600 -0.641 0.000 1.039 35 S CA 1.367 59.405 58.200 -0.271 0.000 1.042 35 S CB -0.415 62.793 63.200 0.014 0.000 0.915 35 S HN 0.564 nan 8.310 nan 0.000 0.439 36 A N 1.241 123.875 122.820 -0.309 0.000 1.940 36 A HA -0.076 4.244 4.320 -0.001 0.000 0.219 36 A C 2.096 179.547 177.584 -0.221 0.000 1.176 36 A CA 1.310 53.111 52.037 -0.395 0.000 0.631 36 A CB -0.767 18.043 19.000 -0.317 0.000 0.814 36 A HN 0.493 nan 8.150 nan 0.000 0.446 37 I N -1.024 119.464 120.570 -0.137 0.000 2.142 37 I HA -0.238 3.931 4.170 -0.001 0.000 0.240 37 I C 2.428 178.553 176.117 0.014 0.000 1.078 37 I CA 1.320 62.595 61.300 -0.041 0.000 1.343 37 I CB -0.318 37.661 38.000 -0.034 0.000 1.046 37 I HN 0.388 nan 8.210 nan 0.000 0.405 38 L N 0.555 121.768 121.223 -0.017 0.000 2.046 38 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 38 L C 2.475 179.435 176.870 0.149 0.000 1.077 38 L CA 2.021 56.913 54.840 0.087 0.000 0.747 38 L CB -0.938 41.166 42.059 0.075 0.000 0.896 38 L HN 0.265 nan 8.230 nan 0.000 0.432 39 H N -2.717 116.394 119.070 0.068 0.000 2.319 39 H HA -0.261 4.295 4.556 -0.001 0.000 0.299 39 H C 2.016 177.244 175.328 -0.166 0.000 1.092 39 H CA 1.726 57.788 56.048 0.025 0.000 1.302 39 H CB -0.288 29.434 29.762 -0.066 0.000 1.373 39 H HN 0.466 nan 8.280 nan 0.000 0.497 40 Y N 1.500 121.729 120.300 -0.120 0.000 2.145 40 Y HA -0.226 4.323 4.550 -0.001 0.000 0.286 40 Y C 2.578 178.372 175.900 -0.176 0.000 1.145 40 Y CA 1.089 59.068 58.100 -0.203 0.000 1.148 40 Y CB -0.642 37.687 38.460 -0.218 0.000 0.981 40 Y HN 0.157 nan 8.280 nan 0.000 0.507 41 A N -0.574 121.995 122.820 -0.417 0.000 1.933 41 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 41 A C 2.343 179.678 177.584 -0.416 0.000 1.175 41 A CA 2.038 53.723 52.037 -0.585 0.000 0.628 41 A CB -1.284 17.469 19.000 -0.411 0.000 0.814 41 A HN 0.365 nan 8.150 nan 0.000 0.444 42 V N -0.400 119.484 119.914 -0.050 0.000 2.323 42 V HA -0.172 3.948 4.120 -0.001 0.000 0.244 42 V C 3.041 179.178 176.094 0.071 0.000 1.041 42 V CA 1.772 64.167 62.300 0.158 0.000 1.025 42 V CB -1.110 30.888 31.823 0.292 0.000 0.656 42 V HN 0.601 nan 8.190 nan 0.000 0.451 43 A N -0.466 122.320 122.820 -0.056 0.000 1.902 43 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 43 A C 1.940 179.459 177.584 -0.109 0.000 1.181 43 A CA 2.052 54.055 52.037 -0.056 0.000 0.623 43 A CB -0.507 18.332 19.000 -0.268 0.000 0.818 43 A HN 0.501 nan 8.150 nan 0.000 0.443 44 D N -0.747 119.453 120.400 -0.335 0.000 2.340 44 D HA 0.080 4.720 4.640 -0.001 0.000 0.220 44 D C -0.110 176.147 176.300 -0.072 0.000 1.039 44 D CA 0.149 54.004 54.000 -0.241 0.000 0.866 44 D CB -0.243 40.215 40.800 -0.570 0.000 0.913 44 D HN 0.417 nan 8.370 nan 0.000 0.523 45 K N -0.276 120.079 120.400 -0.075 0.000 3.077 45 K HA -0.201 4.118 4.320 -0.001 0.000 0.264 45 K C 1.112 177.718 176.600 0.011 0.000 1.008 45 K CA -0.032 56.272 56.287 0.028 0.000 0.740 45 K CB -1.513 31.039 32.500 0.087 0.000 1.273 45 K HN 0.295 nan 8.250 nan 0.000 0.477 46 L N -0.823 120.222 121.223 -0.297 0.000 2.083 46 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 46 L C 1.904 178.637 176.870 -0.228 0.000 1.083 46 L CA 1.434 56.033 54.840 -0.401 0.000 0.752 46 L CB -0.375 41.183 42.059 -0.835 0.000 0.899 46 L HN 0.231 nan 8.230 nan 0.000 0.433 47 F N 0.173 120.136 119.950 0.022 0.000 2.604 47 F HA -0.107 4.420 4.527 -0.001 0.000 0.298 47 F C 1.975 177.799 175.800 0.040 0.000 1.131 47 F CA 0.535 58.558 58.000 0.038 0.000 1.457 47 F CB -0.689 38.341 39.000 0.049 0.000 1.095 47 F HN 0.084 nan 8.300 nan 0.000 0.574 48 D N -0.075 120.430 120.400 0.175 0.000 2.149 48 D HA -0.115 4.524 4.640 -0.001 0.000 0.201 48 D C 2.253 178.608 176.300 0.091 0.000 0.972 48 D CA 0.713 54.771 54.000 0.096 0.000 0.835 48 D CB -0.308 40.521 40.800 0.048 0.000 0.966 48 D HN 0.151 nan 8.370 nan 0.000 0.476 49 L N 0.518 121.814 121.223 0.121 0.000 2.093 49 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 49 L C 1.837 178.773 176.870 0.110 0.000 1.085 49 L CA 1.532 56.440 54.840 0.113 0.000 0.755 49 L CB -0.795 41.382 42.059 0.198 0.000 0.904 49 L HN 0.089 nan 8.230 nan 0.000 0.435 50 T N -4.103 110.533 114.554 0.138 0.000 3.272 50 T HA 0.009 4.359 4.350 -0.001 0.000 0.250 50 T C 1.441 176.222 174.700 0.135 0.000 1.082 50 T CA 0.027 62.217 62.100 0.150 0.000 0.968 50 T CB -0.227 68.758 68.868 0.194 0.000 1.015 50 T HN 0.424 nan 8.240 nan 0.000 0.563 51 Q N 0.788 120.651 119.800 0.105 0.000 2.226 51 Q HA -0.009 4.331 4.340 -0.001 0.000 0.204 51 Q C 1.084 177.116 176.000 0.054 0.000 0.975 51 Q CA 0.958 56.802 55.803 0.069 0.000 0.866 51 Q CB 0.050 28.814 28.738 0.044 0.000 0.915 51 Q HN 0.526 nan 8.270 nan 0.000 0.440 52 T N -1.425 113.163 114.554 0.057 0.000 2.930 52 T HA 0.530 4.880 4.350 -0.001 0.000 0.290 52 T C -0.316 174.423 174.700 0.065 0.000 1.052 52 T CA -0.542 61.587 62.100 0.048 0.000 1.017 52 T CB 1.496 70.383 68.868 0.032 0.000 1.137 52 T HN 0.226 nan 8.240 nan 0.000 0.511 53 G N 3.181 112.014 108.800 0.055 0.000 2.305 53 G HA2 0.445 4.405 3.960 -0.001 0.000 0.243 53 G HA3 0.445 4.405 3.960 -0.001 0.000 0.243 53 G C -0.446 174.501 174.900 0.079 0.000 1.288 53 G CA -0.219 44.920 45.100 0.066 0.000 0.901 53 G HN 0.607 nan 8.290 nan 0.000 0.516 54 R N 1.118 121.690 120.500 0.121 0.000 2.686 54 R HA 0.433 4.773 4.340 -0.001 0.000 0.283 54 R C 0.306 176.712 176.300 0.176 0.000 0.978 54 R CA -0.705 55.469 56.100 0.123 0.000 0.897 54 R CB 1.300 31.672 30.300 0.120 0.000 1.192 54 R HN 0.717 nan 8.270 nan 0.000 0.457 55 T N -1.399 113.235 114.554 0.133 0.000 2.849 55 T HA 0.244 4.593 4.350 -0.001 0.000 0.284 55 T C -1.720 173.066 174.700 0.142 0.000 1.004 55 T CA -1.466 60.728 62.100 0.157 0.000 1.021 55 T CB 1.116 70.041 68.868 0.095 0.000 1.013 55 T HN 0.152 nan 8.240 nan 0.000 0.527 56 P HA -0.048 nan 4.420 nan 0.000 0.216 56 P C 1.691 179.016 177.300 0.042 0.000 1.150 56 P CA 1.489 64.613 63.100 0.040 0.000 0.837 56 P CB -0.351 31.367 31.700 0.030 0.000 0.786 57 A N 0.089 122.942 122.820 0.056 0.000 1.908 57 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 57 A C 2.159 179.772 177.584 0.047 0.000 1.181 57 A CA 1.949 54.013 52.037 0.045 0.000 0.627 57 A CB -1.268 17.758 19.000 0.042 0.000 0.818 57 A HN 0.206 nan 8.150 nan 0.000 0.445 58 E N -0.604 119.629 120.200 0.055 0.000 2.047 58 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 58 E C 2.009 178.653 176.600 0.073 0.000 0.987 58 E CA 1.118 57.550 56.400 0.054 0.000 0.799 58 E CB -0.264 29.470 29.700 0.055 0.000 0.752 58 E HN 0.369 nan 8.360 nan 0.000 0.449 59 V N 1.513 121.483 119.914 0.093 0.000 2.287 59 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 59 V C 2.320 178.530 176.094 0.194 0.000 1.053 59 V CA 1.984 64.377 62.300 0.155 0.000 1.027 59 V CB -0.729 31.132 31.823 0.063 0.000 0.646 59 V HN 0.339 nan 8.190 nan 0.000 0.447 60 A N -0.208 122.673 122.820 0.102 0.000 1.898 60 A HA -0.078 4.242 4.320 -0.001 0.000 0.216 60 A C 2.422 180.058 177.584 0.087 0.000 1.181 60 A CA 2.007 54.097 52.037 0.089 0.000 0.620 60 A CB -0.763 18.262 19.000 0.042 0.000 0.819 60 A HN 0.571 nan 8.150 nan 0.000 0.442 61 A N -0.647 122.208 122.820 0.057 0.000 1.902 61 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 61 A C 2.454 180.040 177.584 0.002 0.000 1.181 61 A CA 2.072 54.125 52.037 0.027 0.000 0.623 61 A CB -0.887 18.122 19.000 0.015 0.000 0.818 61 A HN 0.436 nan 8.150 nan 0.000 0.443 62 S N -1.250 114.444 115.700 -0.010 0.000 2.368 62 S HA -0.076 4.394 4.470 -0.001 0.000 0.225 62 S C 1.336 175.777 174.600 -0.265 0.000 1.030 62 S CA 1.495 59.602 58.200 -0.156 0.000 0.999 62 S CB -0.403 62.664 63.200 -0.222 0.000 0.844 62 S HN 0.572 nan 8.310 nan 0.000 0.459 63 F N 1.102 121.042 119.950 -0.016 0.000 2.727 63 F HA 0.344 4.871 4.527 -0.001 0.000 0.302 63 F C 1.540 177.335 175.800 -0.007 0.000 1.097 63 F CA 0.270 58.263 58.000 -0.012 0.000 1.330 63 F CB -0.073 38.920 39.000 -0.011 0.000 1.084 63 F HN 0.325 nan 8.300 nan 0.000 0.578 67 E N 3.394 123.598 120.200 0.006 0.000 2.070 67 E HA -0.192 4.158 4.350 -0.001 0.000 0.197 67 E C 1.939 178.543 176.600 0.006 0.000 1.004 67 E CA 2.299 58.705 56.400 0.010 0.000 0.805 67 E CB -0.041 29.671 29.700 0.021 0.000 0.744 67 E HN 1.013 nan 8.360 nan 0.000 0.451 68 G N 0.846 109.651 108.800 0.009 0.000 2.442 68 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.219 68 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.219 68 G C 1.486 176.387 174.900 0.002 0.000 1.141 68 G CA 0.925 46.034 45.100 0.016 0.000 0.763 68 G HN 0.206 nan 8.290 nan 0.000 0.554 69 K N 0.534 120.922 120.400 -0.020 0.000 2.103 69 K HA 0.154 4.473 4.320 -0.001 0.000 0.204 69 K C 2.947 179.504 176.600 -0.071 0.000 1.052 69 K CA 0.782 57.043 56.287 -0.044 0.000 0.945 69 K CB -0.168 32.298 32.500 -0.057 0.000 0.722 69 K HN 0.252 nan 8.250 nan 0.000 0.443 70 A N 1.921 124.698 122.820 -0.073 0.000 1.902 70 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 70 A C 2.426 179.910 177.584 -0.166 0.000 1.181 70 A CA 1.878 53.846 52.037 -0.116 0.000 0.623 70 A CB -0.672 18.279 19.000 -0.082 0.000 0.818 70 A HN 0.322 nan 8.150 nan 0.000 0.443 71 A N 0.065 122.822 122.820 -0.105 0.000 1.883 71 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 71 A C 2.118 179.677 177.584 -0.042 0.000 1.186 71 A CA 1.623 53.594 52.037 -0.110 0.000 0.624 71 A CB -0.664 18.380 19.000 0.073 0.000 0.822 71 A HN 0.514 nan 8.150 nan 0.000 0.444 72 I N -0.911 119.676 120.570 0.028 0.000 2.163 72 I HA -0.253 3.917 4.170 -0.001 0.000 0.243 72 I C 2.450 178.553 176.117 -0.023 0.000 1.085 72 I CA 1.396 62.730 61.300 0.056 0.000 1.347 72 I CB -0.315 37.691 38.000 0.011 0.000 1.044 72 I HN 0.413 nan 8.210 nan 0.000 0.408 73 L N 0.674 121.831 121.223 -0.109 0.000 2.046 73 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 73 L C 2.278 179.025 176.870 -0.205 0.000 1.077 73 L CA 1.832 56.588 54.840 -0.139 0.000 0.747 73 L CB -0.458 41.503 42.059 -0.162 0.000 0.896 73 L HN 0.119 nan 8.230 nan 0.000 0.432 74 L N -1.313 119.669 121.223 -0.402 0.000 2.056 74 L HA -0.229 4.111 4.340 -0.001 0.000 0.207 74 L C 2.478 179.012 176.870 -0.561 0.000 1.078 74 L CA 1.448 55.850 54.840 -0.729 0.000 0.749 74 L CB -0.785 40.391 42.059 -1.472 0.000 0.901 74 L HN 0.377 nan 8.230 nan 0.000 0.433 75 H N -0.605 118.327 119.070 -0.230 0.000 2.352 75 H HA -0.157 4.398 4.556 -0.001 0.000 0.299 75 H C 2.308 177.661 175.328 0.042 0.000 1.097 75 H CA 1.240 57.321 56.048 0.055 0.000 1.311 75 H CB -0.053 29.761 29.762 0.086 0.000 1.377 75 H HN 0.389 nan 8.280 nan 0.000 0.504 76 A N 0.727 123.605 122.820 0.098 0.000 1.930 76 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 76 A C 2.298 179.918 177.584 0.061 0.000 1.175 76 A CA 1.147 53.221 52.037 0.061 0.000 0.627 76 A CB -0.642 18.367 19.000 0.016 0.000 0.815 76 A HN 0.312 nan 8.150 nan 0.000 0.443 77 L N -0.877 120.371 121.223 0.043 0.000 2.093 77 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 77 L C 3.086 180.036 176.870 0.133 0.000 1.085 77 L CA 0.960 55.858 54.840 0.096 0.000 0.755 77 L CB -0.560 41.562 42.059 0.106 0.000 0.904 77 L HN 0.444 nan 8.230 nan 0.000 0.435 78 A N 0.192 123.111 122.820 0.164 0.000 1.877 78 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 78 A C 2.548 180.222 177.584 0.150 0.000 1.186 78 A CA 1.692 53.861 52.037 0.219 0.000 0.620 78 A CB -0.720 18.505 19.000 0.375 0.000 0.822 78 A HN 0.384 nan 8.150 nan 0.000 0.443 79 A N -0.379 122.524 122.820 0.137 0.000 1.940 79 A HA -0.047 4.272 4.320 -0.001 0.000 0.219 79 A C 2.062 179.685 177.584 0.066 0.000 1.176 79 A CA 1.460 53.552 52.037 0.092 0.000 0.631 79 A CB -0.597 18.450 19.000 0.079 0.000 0.814 79 A HN 0.478 nan 8.150 nan 0.000 0.446 80 L N -1.391 119.872 121.223 0.066 0.000 2.456 80 L HA 0.033 4.373 4.340 -0.001 0.000 0.224 80 L C 1.758 178.654 176.870 0.043 0.000 1.148 80 L CA 0.703 55.572 54.840 0.049 0.000 0.825 80 L CB -0.309 41.781 42.059 0.052 0.000 0.937 80 L HN 0.636 nan 8.230 nan 0.000 0.450 81 G N -0.652 108.181 108.800 0.056 0.000 2.131 81 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.223 81 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.223 81 G C 0.663 175.582 174.900 0.031 0.000 0.990 81 G CA 0.208 45.334 45.100 0.043 0.000 0.671 81 G HN 0.305 nan 8.290 nan 0.000 0.521 82 L N -1.011 120.239 121.223 0.045 0.000 2.416 82 L HA 0.480 4.819 4.340 -0.001 0.000 0.216 82 L C 1.193 178.097 176.870 0.057 0.000 1.098 82 L CA 0.580 55.416 54.840 -0.005 0.000 0.840 82 L CB 0.067 42.130 42.059 0.008 0.000 0.981 82 L HN 0.214 nan 8.230 nan 0.000 0.462 83 L N -1.402 119.906 121.223 0.141 0.000 2.376 83 L HA 0.477 4.816 4.340 -0.001 0.000 0.258 83 L C -0.675 176.299 176.870 0.174 0.000 1.013 83 L CA -0.441 54.518 54.840 0.199 0.000 0.822 83 L CB 2.455 44.702 42.059 0.314 0.000 1.388 83 L HN -0.298 nan 8.230 nan 0.000 0.413 84 T N 1.033 115.675 114.554 0.147 0.000 2.792 84 T HA 0.252 4.602 4.350 -0.001 0.000 0.280 84 T C -0.504 174.193 174.700 -0.004 0.000 0.990 84 T CA -0.513 61.629 62.100 0.071 0.000 0.960 84 T CB 1.378 70.266 68.868 0.033 0.000 0.939 84 T HN 0.341 nan 8.240 nan 0.000 0.439 85 K N 2.665 123.000 120.400 -0.109 0.000 2.262 85 K HA 0.523 4.843 4.320 -0.001 0.000 0.282 85 K C -0.214 176.234 176.600 -0.253 0.000 1.066 85 K CA -0.254 55.772 56.287 -0.435 0.000 0.901 85 K CB 0.293 32.488 32.500 -0.510 0.000 1.089 85 K HN 0.771 nan 8.250 nan 0.000 0.476 86 E N 3.170 123.225 120.200 -0.243 0.000 2.145 86 E HA 0.446 4.796 4.350 -0.001 0.000 0.262 86 E C 0.525 177.043 176.600 -0.136 0.000 0.883 86 E CA -0.391 55.928 56.400 -0.136 0.000 0.748 86 E CB 0.853 30.505 29.700 -0.081 0.000 1.140 86 E HN 0.961 nan 8.360 nan 0.000 0.417 87 G N 2.043 110.779 108.800 -0.106 0.000 2.565 87 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.295 87 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.295 87 G C 0.613 175.446 174.900 -0.113 0.000 1.165 87 G CA 0.468 45.519 45.100 -0.081 0.000 0.977 87 G HN 0.663 nan 8.290 nan 0.000 0.546 88 D N 2.158 122.505 120.400 -0.090 0.000 2.363 88 D HA 0.528 5.167 4.640 -0.001 0.000 0.214 88 D C 1.044 177.267 176.300 -0.128 0.000 1.093 88 D CA 0.913 54.864 54.000 -0.080 0.000 0.837 88 D CB 0.423 41.227 40.800 0.006 0.000 0.948 88 D HN 0.789 nan 8.370 nan 0.000 0.507 89 A N 0.199 122.906 122.820 -0.188 0.000 2.312 89 A HA 0.659 4.979 4.320 -0.001 0.000 0.328 89 A C -0.857 176.547 177.584 -0.300 0.000 1.158 89 A CA -0.424 51.545 52.037 -0.112 0.000 0.821 89 A CB 0.820 19.802 19.000 -0.030 0.000 1.170 89 A HN -0.038 nan 8.150 nan 0.000 0.490 90 F N 0.497 120.449 119.950 0.003 0.000 2.507 90 F HA 0.717 5.244 4.527 0.001 0.000 0.325 90 F C 0.385 176.205 175.800 0.034 0.000 1.116 90 F CA -0.314 57.693 58.000 0.011 0.000 0.930 90 F CB 2.288 41.281 39.000 -0.011 0.000 1.146 90 F HN 0.729 nan 8.300 nan 0.000 0.447 91 R N 1.793 122.411 120.500 0.198 0.000 2.771 91 R HA 0.494 4.834 4.340 -0.001 0.000 0.274 91 R C -1.286 175.101 176.300 0.145 0.000 0.987 91 R CA -0.743 55.442 56.100 0.143 0.000 0.908 91 R CB 0.977 31.323 30.300 0.076 0.000 1.213 91 R HN 0.519 nan 8.270 nan 0.000 0.468 92 N N 1.281 120.059 118.700 0.129 0.000 2.458 92 N HA 0.031 4.771 4.740 -0.001 0.000 0.258 92 N C -0.461 175.077 175.510 0.046 0.000 1.219 92 N CA 0.567 53.672 53.050 0.092 0.000 0.902 92 N CB 0.823 39.350 38.487 0.067 0.000 1.076 92 N HN 0.761 nan 8.380 nan 0.000 0.455 93 T N -1.919 112.649 114.554 0.022 0.000 2.754 93 T HA 0.399 4.749 4.350 -0.001 0.000 0.286 93 T C 1.463 176.159 174.700 -0.008 0.000 0.997 93 T CA -0.290 61.817 62.100 0.011 0.000 0.982 93 T CB 0.711 69.585 68.868 0.010 0.000 1.027 93 T HN 0.427 nan 8.240 nan 0.000 0.529 94 A N 0.484 123.303 122.820 -0.002 0.000 1.883 94 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 94 A C 2.210 179.787 177.584 -0.013 0.000 1.186 94 A CA 1.807 53.837 52.037 -0.012 0.000 0.624 94 A CB -1.187 17.812 19.000 -0.002 0.000 0.822 94 A HN 0.845 nan 8.150 nan 0.000 0.444 95 L N -0.230 121.010 121.223 0.028 0.000 1.989 95 L HA -0.164 4.176 4.340 -0.001 0.000 0.211 95 L C 2.551 179.460 176.870 0.066 0.000 1.071 95 L CA 2.903 57.807 54.840 0.108 0.000 0.749 95 L CB -1.028 41.085 42.059 0.089 0.000 0.890 95 L HN 0.406 nan 8.230 nan 0.000 0.431 96 T N -1.042 113.477 114.554 -0.059 0.000 2.746 96 T HA -0.222 4.128 4.350 -0.001 0.000 0.267 96 T C 1.747 176.383 174.700 -0.106 0.000 1.039 96 T CA 1.551 63.535 62.100 -0.193 0.000 1.142 96 T CB -0.242 68.412 68.868 -0.357 0.000 0.866 96 T HN 0.372 nan 8.240 nan 0.000 0.444 97 E N 1.144 121.302 120.200 -0.070 0.000 2.077 97 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 97 E C 2.270 178.815 176.600 -0.093 0.000 0.989 97 E CA 1.209 57.576 56.400 -0.054 0.000 0.800 97 E CB -0.122 29.552 29.700 -0.043 0.000 0.746 97 E HN 0.402 nan 8.360 nan 0.000 0.452 98 R N -1.574 118.820 120.500 -0.178 0.000 2.073 98 R HA -0.107 4.232 4.340 -0.001 0.000 0.229 98 R C 1.261 177.323 176.300 -0.397 0.000 1.120 98 R CA 1.514 57.382 56.100 -0.387 0.000 0.967 98 R CB -0.105 29.780 30.300 -0.692 0.000 0.862 98 R HN 0.275 nan 8.270 nan 0.000 0.436 99 Y N -1.250 119.070 120.300 0.032 0.000 2.430 99 Y HA 0.272 4.821 4.550 -0.001 0.000 0.248 99 Y C 1.066 177.063 175.900 0.161 0.000 1.108 99 Y CA -0.038 58.104 58.100 0.069 0.000 1.264 99 Y CB 0.813 39.280 38.460 0.011 0.000 1.172 99 Y HN -0.043 nan 8.280 nan 0.000 0.520 100 L N 0.006 121.381 121.223 0.253 0.000 3.016 100 L HA 0.240 4.579 4.340 -0.001 0.000 0.267 100 L C 0.129 177.205 176.870 0.344 0.000 1.182 100 L CA -0.079 54.945 54.840 0.306 0.000 0.997 100 L CB 0.372 42.404 42.059 -0.046 0.000 1.354 100 L HN 0.010 nan 8.230 nan 0.000 0.569 101 T N -4.000 110.654 114.554 0.167 0.000 2.795 101 T HA 0.183 4.533 4.350 -0.001 0.000 0.282 101 T C 1.311 175.724 174.700 -0.478 0.000 0.980 101 T CA -0.063 62.011 62.100 -0.044 0.000 1.012 101 T CB 1.636 70.487 68.868 -0.028 0.000 0.936 101 T HN 0.215 nan 8.240 nan 0.000 0.457 102 T N -0.609 113.532 114.554 -0.689 0.000 2.881 102 T HA -0.161 4.189 4.350 -0.001 0.000 0.270 102 T C 1.815 176.192 174.700 -0.539 0.000 1.068 102 T CA 1.507 62.954 62.100 -1.089 0.000 1.131 102 T CB -1.121 67.440 68.868 -0.513 0.000 0.871 102 T HN 0.815 nan 8.240 nan 0.000 0.479 103 T N -0.727 113.653 114.554 -0.290 0.000 3.100 103 T HA 0.213 4.563 4.350 -0.001 0.000 0.253 103 T C 0.972 175.610 174.700 -0.103 0.000 1.118 103 T CA 0.097 62.108 62.100 -0.149 0.000 1.058 103 T CB -0.194 68.616 68.868 -0.097 0.000 0.953 103 T HN 0.389 nan 8.240 nan 0.000 0.515 104 S N 0.556 116.193 115.700 -0.104 0.000 2.545 104 S HA 0.589 5.058 4.470 -0.001 0.000 0.275 104 S C 1.664 176.272 174.600 0.014 0.000 1.299 104 S CA -0.207 57.969 58.200 -0.040 0.000 1.048 104 S CB 0.753 63.934 63.200 -0.032 0.000 0.938 104 S HN 0.444 nan 8.310 nan 0.000 0.496 105 A N 3.752 126.569 122.820 -0.005 0.000 2.076 105 A HA -0.060 4.260 4.320 -0.001 0.000 0.220 105 A C 1.326 178.936 177.584 0.043 0.000 1.160 105 A CA 1.613 53.657 52.037 0.013 0.000 0.653 105 A CB -0.345 18.648 19.000 -0.013 0.000 0.801 105 A HN 0.859 nan 8.150 nan 0.000 0.455 106 D N -2.194 118.227 120.400 0.034 0.000 2.368 106 D HA 0.104 4.744 4.640 -0.001 0.000 0.218 106 D C -0.182 176.242 176.300 0.207 0.000 1.112 106 D CA -0.303 53.744 54.000 0.077 0.000 0.834 106 D CB -0.232 40.521 40.800 -0.078 0.000 0.953 106 D HN 0.446 nan 8.370 nan 0.000 0.505 107 Y N 2.255 122.583 120.300 0.046 0.000 2.805 107 Y HA -0.095 4.455 4.550 -0.001 0.000 0.331 107 Y C 1.323 177.285 175.900 0.103 0.000 1.241 107 Y CA -0.183 57.965 58.100 0.079 0.000 1.546 107 Y CB 0.246 38.736 38.460 0.049 0.000 1.248 107 Y HN 0.011 nan 8.280 nan 0.000 0.559 108 I N 3.247 123.724 120.570 -0.154 0.000 3.884 108 I HA 0.353 4.523 4.170 -0.001 0.000 0.330 108 I C 1.578 177.409 176.117 -0.476 0.000 1.451 108 I CA 0.317 61.480 61.300 -0.228 0.000 1.165 108 I CB -0.277 37.680 38.000 -0.072 0.000 1.097 108 I HN 0.732 nan 8.210 nan 0.000 0.404 109 G N 2.874 110.953 108.800 -1.201 0.000 2.529 109 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.219 109 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.219 109 G C -0.473 174.222 174.900 -0.341 0.000 1.177 109 G CA 1.295 45.851 45.100 -0.907 0.000 0.773 109 G HN 0.399 nan 8.290 nan 0.000 0.573 110 P HA -0.049 nan 4.420 nan 0.000 0.216 110 P C 1.931 179.176 177.300 -0.092 0.000 1.150 110 P CA 0.778 63.799 63.100 -0.131 0.000 0.837 110 P CB -0.072 31.566 31.700 -0.104 0.000 0.786 111 I N -1.324 119.191 120.570 -0.092 0.000 2.142 111 I HA -0.208 3.962 4.170 -0.001 0.000 0.240 111 I C 2.202 178.320 176.117 0.002 0.000 1.078 111 I CA 1.355 62.648 61.300 -0.012 0.000 1.343 111 I CB -0.864 37.122 38.000 -0.023 0.000 1.046 111 I HN -0.186 nan 8.210 nan 0.000 0.405 112 V N 0.795 120.682 119.914 -0.045 0.000 2.332 112 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 112 V C 2.492 178.427 176.094 -0.265 0.000 1.055 112 V CA 2.244 64.539 62.300 -0.008 0.000 1.038 112 V CB -0.696 31.192 31.823 0.109 0.000 0.651 112 V HN 0.508 nan 8.190 nan 0.000 0.450 113 E N -0.276 119.678 120.200 -0.410 0.000 2.072 113 E HA -0.300 4.049 4.350 -0.001 0.000 0.191 113 E C 2.220 178.433 176.600 -0.646 0.000 0.985 113 E CA 1.527 57.355 56.400 -0.952 0.000 0.801 113 E CB -0.193 29.241 29.700 -0.443 0.000 0.750 113 E HN 0.800 nan 8.360 nan 0.000 0.452 114 H N 0.530 119.429 119.070 -0.285 0.000 2.353 114 H HA -0.098 4.458 4.556 -0.001 0.000 0.300 114 H C 2.012 177.326 175.328 -0.022 0.000 1.090 114 H CA 2.387 58.398 56.048 -0.062 0.000 1.327 114 H CB -0.013 29.793 29.762 0.073 0.000 1.383 114 H HN 0.202 nan 8.280 nan 0.000 0.508 115 Q N -0.760 118.916 119.800 -0.208 0.000 2.046 115 Q HA -0.168 4.172 4.340 -0.001 0.000 0.200 115 Q C 2.193 178.083 176.000 -0.183 0.000 0.975 115 Q CA 1.704 57.410 55.803 -0.162 0.000 0.836 115 Q CB -0.342 28.403 28.738 0.012 0.000 0.896 115 Q HN 0.793 nan 8.270 nan 0.000 0.428 116 Y N -0.578 119.470 120.300 -0.421 0.000 2.421 116 Y HA -0.005 4.544 4.550 -0.001 0.000 0.292 116 Y C 1.500 177.370 175.900 -0.049 0.000 1.136 116 Y CA 0.549 58.386 58.100 -0.437 0.000 1.255 116 Y CB -0.644 37.396 38.460 -0.699 0.000 0.991 116 Y HN -0.026 nan 8.280 nan 0.000 0.552 117 L N 0.437 121.670 121.223 0.017 0.000 2.456 117 L HA -0.109 4.231 4.340 -0.001 0.000 0.224 117 L C 1.425 178.398 176.870 0.172 0.000 1.148 117 L CA 0.728 55.649 54.840 0.136 0.000 0.825 117 L CB -0.336 41.757 42.059 0.058 0.000 0.937 117 L HN 0.303 nan 8.230 nan 0.000 0.450 118 Q N -1.310 118.588 119.800 0.163 0.000 2.280 118 Q HA -0.081 4.259 4.340 -0.001 0.000 0.201 118 Q C 1.583 177.791 176.000 0.346 0.000 0.890 118 Q CA 0.079 56.027 55.803 0.243 0.000 0.947 118 Q CB -0.209 28.698 28.738 0.281 0.000 1.081 118 Q HN 0.573 nan 8.270 nan 0.000 0.502 119 W N 2.336 123.722 121.300 0.144 0.000 2.338 119 W HA -0.196 4.463 4.660 -0.001 0.000 0.304 119 W C -0.069 176.508 176.519 0.097 0.000 1.212 119 W CA 1.693 59.122 57.345 0.140 0.000 1.264 119 W CB 0.275 29.819 29.460 0.140 0.000 1.142 119 W HN 0.166 nan 8.180 nan 0.000 0.512 120 D N -0.258 120.298 120.400 0.261 0.000 2.347 120 D HA -0.121 4.518 4.640 -0.001 0.000 0.215 120 D C 1.466 177.661 176.300 -0.174 0.000 0.976 120 D CA 0.780 54.812 54.000 0.054 0.000 0.884 120 D CB -0.499 40.346 40.800 0.074 0.000 0.915 120 D HN 0.205 nan 8.370 nan 0.000 0.526 121 N N -0.309 118.288 118.700 -0.171 0.000 2.333 121 N HA -0.082 4.658 4.740 -0.001 0.000 0.178 121 N C 1.547 176.781 175.510 -0.461 0.000 1.018 121 N CA 0.401 53.155 53.050 -0.495 0.000 0.882 121 N CB -0.394 37.927 38.487 -0.278 0.000 0.984 121 N HN 0.296 nan 8.380 nan 0.000 0.434 122 W N 1.539 122.681 121.300 -0.264 0.000 2.358 122 W HA -0.007 4.653 4.660 -0.000 0.000 0.303 122 W C -0.641 175.733 176.519 -0.243 0.000 1.208 122 W CA 0.806 58.008 57.345 -0.239 0.000 1.274 122 W CB -1.389 27.907 29.460 -0.273 0.000 1.138 122 W HN 0.181 nan 8.180 nan 0.000 0.515 123 P HA -0.074 nan 4.420 nan 0.000 0.234 123 P C 0.506 177.713 177.300 -0.154 0.000 1.167 123 P CA 1.234 64.249 63.100 -0.142 0.000 0.763 123 P CB 0.013 31.613 31.700 -0.167 0.000 0.835 124 R N -1.007 119.355 120.500 -0.231 0.000 2.466 124 R HA 0.254 4.594 4.340 -0.001 0.000 0.279 124 R C 1.620 177.854 176.300 -0.111 0.000 0.976 124 R CA -0.268 55.715 56.100 -0.195 0.000 1.081 124 R CB -0.489 29.581 30.300 -0.384 0.000 1.215 124 R HN 0.226 nan 8.270 nan 0.000 0.546 125 L N 0.039 121.177 121.223 -0.142 0.000 2.021 125 L HA -0.232 4.108 4.340 -0.001 0.000 0.215 125 L C 2.413 179.246 176.870 -0.063 0.000 1.074 125 L CA 1.832 56.596 54.840 -0.126 0.000 0.760 125 L CB -0.616 41.379 42.059 -0.107 0.000 0.889 125 L HN 0.428 nan 8.230 nan 0.000 0.433 126 G N -0.926 107.847 108.800 -0.045 0.000 2.442 126 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.219 126 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.219 126 G C 1.385 176.279 174.900 -0.011 0.000 1.141 126 G CA 0.882 45.966 45.100 -0.026 0.000 0.763 126 G HN 0.469 nan 8.290 nan 0.000 0.554 127 E N -0.036 120.170 120.200 0.010 0.000 2.072 127 E HA -0.010 4.340 4.350 -0.001 0.000 0.190 127 E C 2.526 179.139 176.600 0.021 0.000 0.982 127 E CA 0.513 56.934 56.400 0.035 0.000 0.803 127 E CB -0.116 29.644 29.700 0.099 0.000 0.755 127 E HN 0.505 nan 8.360 nan 0.000 0.453 128 I N 1.080 121.668 120.570 0.030 0.000 2.226 128 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 128 I C 2.294 178.385 176.117 -0.042 0.000 1.100 128 I CA 1.028 62.316 61.300 -0.021 0.000 1.374 128 I CB -0.273 37.704 38.000 -0.038 0.000 1.057 128 I HN 0.091 nan 8.210 nan 0.000 0.413 129 L N 0.258 121.457 121.223 -0.040 0.000 2.191 129 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 129 L C 2.223 179.076 176.870 -0.027 0.000 1.103 129 L CA 1.343 56.161 54.840 -0.037 0.000 0.769 129 L CB -0.403 41.635 42.059 -0.034 0.000 0.908 129 L HN 0.184 nan 8.230 nan 0.000 0.438 130 R N -1.446 119.041 120.500 -0.022 0.000 2.359 130 R HA 0.134 4.474 4.340 -0.001 0.000 0.231 130 R C 0.398 176.687 176.300 -0.019 0.000 0.913 130 R CA -0.120 55.969 56.100 -0.017 0.000 1.075 130 R CB 0.548 30.841 30.300 -0.012 0.000 1.087 130 R HN 0.016 nan 8.270 nan 0.000 0.515 131 S N 0.418 116.102 115.700 -0.027 0.000 2.449 131 S HA 0.157 4.627 4.470 -0.001 0.000 0.310 131 S C 0.724 175.309 174.600 -0.025 0.000 1.096 131 S CA -0.716 57.463 58.200 -0.034 0.000 1.095 131 S CB 1.277 64.441 63.200 -0.059 0.000 1.007 131 S HN 0.156 nan 8.310 nan 0.000 0.474 132 E N 2.943 123.136 120.200 -0.012 0.000 2.435 132 E HA 0.064 4.413 4.350 -0.001 0.000 0.195 132 E C 0.000 176.609 176.600 0.014 0.000 1.029 132 E CA 0.604 57.011 56.400 0.012 0.000 0.865 132 E CB 0.275 29.985 29.700 0.016 0.000 0.833 132 E HN 0.511 nan 8.360 nan 0.000 0.510 133 K N 1.290 121.674 120.400 -0.027 0.000 2.221 133 K HA 0.353 4.673 4.320 -0.001 0.000 0.243 133 K C -2.690 173.845 176.600 -0.108 0.000 0.968 133 K CA -2.356 53.898 56.287 -0.055 0.000 0.846 133 K CB 1.365 33.833 32.500 -0.052 0.000 1.141 133 K HN -0.219 nan 8.250 nan 0.000 0.434 134 P HA 0.048 nan 4.420 nan 0.000 0.268 134 P C -0.684 176.472 177.300 -0.240 0.000 1.205 134 P CA 0.090 63.069 63.100 -0.201 0.000 0.771 134 P CB 0.471 32.056 31.700 -0.192 0.000 0.858 135 L N 1.705 122.698 121.223 -0.383 0.000 2.375 135 L HA 0.414 4.754 4.340 -0.001 0.000 0.268 135 L C 1.772 178.334 176.870 -0.514 0.000 1.058 135 L CA -0.775 53.763 54.840 -0.503 0.000 0.803 135 L CB 0.906 42.461 42.059 -0.840 0.000 1.212 135 L HN 0.361 nan 8.230 nan 0.000 0.451 136 A N 1.580 124.196 122.820 -0.339 0.000 2.076 136 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 136 A C 1.587 179.133 177.584 -0.064 0.000 1.160 136 A CA 1.653 53.611 52.037 -0.133 0.000 0.653 136 A CB -0.635 18.360 19.000 -0.008 0.000 0.801 136 A HN 0.744 nan 8.150 nan 0.000 0.455 137 F N -0.902 119.040 119.950 -0.014 0.000 2.776 137 F HA 0.325 4.852 4.527 -0.001 0.000 0.300 137 F C 0.827 176.589 175.800 -0.062 0.000 1.116 137 F CA -0.669 57.325 58.000 -0.009 0.000 1.375 137 F CB -0.585 38.411 39.000 -0.008 0.000 1.109 137 F HN 0.119 nan 8.300 nan 0.000 0.585 138 Q N 1.182 120.800 119.800 -0.303 0.000 2.382 138 Q HA 0.105 4.445 4.340 -0.001 0.000 0.229 138 Q C 1.019 176.848 176.000 -0.285 0.000 1.006 138 Q CA -0.343 55.316 55.803 -0.240 0.000 0.916 138 Q CB 0.815 29.352 28.738 -0.334 0.000 1.235 138 Q HN 0.405 nan 8.270 nan 0.000 0.512 139 Q N 0.729 120.288 119.800 -0.402 0.000 2.124 139 Q HA -0.217 4.122 4.340 -0.001 0.000 0.202 139 Q C 1.768 177.360 176.000 -0.680 0.000 0.977 139 Q CA 1.489 56.795 55.803 -0.828 0.000 0.850 139 Q CB 0.061 28.219 28.738 -0.967 0.000 0.901 139 Q HN 0.624 nan 8.270 nan 0.000 0.429 140 E N 0.138 120.106 120.200 -0.388 0.000 2.204 140 E HA -0.125 4.225 4.350 -0.001 0.000 0.195 140 E C 1.401 177.900 176.600 -0.168 0.000 0.990 140 E CA 1.304 57.556 56.400 -0.247 0.000 0.821 140 E CB -0.057 29.530 29.700 -0.188 0.000 0.750 140 E HN 0.149 nan 8.360 nan 0.000 0.477 141 S N 0.371 115.971 115.700 -0.167 0.000 2.503 141 S HA 0.132 4.602 4.470 -0.001 0.000 0.215 141 S C 1.800 176.422 174.600 0.038 0.000 1.003 141 S CA 0.240 58.408 58.200 -0.055 0.000 0.910 141 S CB 0.416 63.575 63.200 -0.068 0.000 0.790 141 S HN 0.221 nan 8.310 nan 0.000 0.514 142 R N 0.080 120.519 120.500 -0.102 0.000 2.142 142 R HA 0.195 4.535 4.340 -0.001 0.000 0.204 142 R C 1.089 177.242 176.300 -0.245 0.000 1.059 142 R CA 0.540 56.541 56.100 -0.164 0.000 1.055 142 R CB -0.138 30.105 30.300 -0.095 0.000 0.976 142 R HN 0.250 nan 8.270 nan 0.000 0.483 143 F N 1.230 121.053 119.950 -0.211 0.000 2.451 143 F HA 0.105 4.632 4.527 -0.001 0.000 0.299 143 F C 2.198 177.913 175.800 -0.142 0.000 1.101 143 F CA 0.530 58.429 58.000 -0.168 0.000 1.436 143 F CB -0.817 38.126 39.000 -0.095 0.000 1.074 143 F HN 0.152 nan 8.300 nan 0.000 0.553 144 A N 0.005 122.861 122.820 0.060 0.000 2.014 144 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 144 A C 1.684 179.321 177.584 0.088 0.000 1.163 144 A CA 1.883 53.967 52.037 0.078 0.000 0.652 144 A CB -1.030 18.032 19.000 0.104 0.000 0.808 144 A HN 0.586 nan 8.150 nan 0.000 0.449 145 H N -3.755 115.374 119.070 0.098 0.000 2.855 145 H HA 0.292 4.848 4.556 -0.001 0.000 0.259 145 H C 0.078 175.459 175.328 0.089 0.000 0.972 145 H CA 0.262 56.357 56.048 0.078 0.000 1.213 145 H CB 0.052 29.854 29.762 0.067 0.000 1.451 145 H HN 0.207 nan 8.280 nan 0.000 0.484 146 D N 1.303 121.546 120.400 -0.261 0.000 2.518 146 D HA 0.112 4.752 4.640 -0.001 0.000 0.230 146 D C 0.513 176.802 176.300 -0.019 0.000 1.138 146 D CA -0.063 53.908 54.000 -0.048 0.000 0.964 146 D CB 0.662 41.429 40.800 -0.054 0.000 1.011 146 D HN 0.303 nan 8.370 nan 0.000 0.517 147 T N 1.682 116.238 114.554 0.004 0.000 2.759 147 T HA -0.179 4.170 4.350 -0.001 0.000 0.269 147 T C 1.845 176.524 174.700 -0.034 0.000 1.042 147 T CA 0.858 62.944 62.100 -0.023 0.000 1.140 147 T CB 0.141 69.011 68.868 0.003 0.000 0.864 147 T HN 0.382 nan 8.240 nan 0.000 0.455 148 R N 0.898 121.404 120.500 0.009 0.000 2.083 148 R HA -0.094 4.245 4.340 -0.001 0.000 0.237 148 R C 2.578 178.881 176.300 0.005 0.000 1.137 148 R CA 1.656 57.769 56.100 0.021 0.000 0.951 148 R CB -0.460 29.877 30.300 0.062 0.000 0.851 148 R HN 0.393 nan 8.270 nan 0.000 0.434 149 A N 0.791 123.628 122.820 0.027 0.000 1.929 149 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 149 A C 2.197 179.674 177.584 -0.179 0.000 1.176 149 A CA 1.125 53.209 52.037 0.078 0.000 0.628 149 A CB -0.488 18.658 19.000 0.243 0.000 0.816 149 A HN 0.380 nan 8.150 nan 0.000 0.444 150 R N -0.210 120.000 120.500 -0.485 0.000 2.070 150 R HA -0.170 4.169 4.340 -0.001 0.000 0.233 150 R C 1.360 177.424 176.300 -0.393 0.000 1.137 150 R CA 1.974 57.502 56.100 -0.954 0.000 0.945 150 R CB -0.308 29.634 30.300 -0.597 0.000 0.845 150 R HN 0.423 nan 8.270 nan 0.000 0.430 151 D N 0.125 120.409 120.400 -0.193 0.000 2.144 151 D HA -0.089 4.550 4.640 -0.001 0.000 0.200 151 D C 1.717 177.975 176.300 -0.071 0.000 0.978 151 D CA 1.391 55.333 54.000 -0.098 0.000 0.833 151 D CB -0.282 40.485 40.800 -0.055 0.000 0.961 151 D HN 0.375 nan 8.370 nan 0.000 0.470 152 A N 0.491 123.285 122.820 -0.042 0.000 1.877 152 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 152 A C 2.119 179.680 177.584 -0.039 0.000 1.186 152 A CA 1.126 53.156 52.037 -0.012 0.000 0.620 152 A CB -1.038 17.985 19.000 0.038 0.000 0.822 152 A HN 0.262 nan 8.150 nan 0.000 0.443 153 F N 1.565 121.400 119.950 -0.192 0.000 2.075 153 F HA -0.211 4.316 4.527 -0.001 0.000 0.297 153 F C 2.059 177.725 175.800 -0.224 0.000 1.113 153 F CA 2.145 59.919 58.000 -0.376 0.000 1.218 153 F CB -0.331 38.532 39.000 -0.230 0.000 0.984 153 F HN 0.206 nan 8.300 nan 0.000 0.472 154 N N 0.815 119.409 118.700 -0.177 0.000 2.084 154 N HA -0.181 4.558 4.740 -0.001 0.000 0.190 154 N C 1.490 176.857 175.510 -0.238 0.000 1.030 154 N CA 1.709 54.657 53.050 -0.171 0.000 0.849 154 N CB -0.795 37.690 38.487 -0.004 0.000 1.012 154 N HN 0.357 nan 8.380 nan 0.000 0.423 155 D N 1.015 121.309 120.400 -0.177 0.000 2.144 155 D HA -0.014 4.625 4.640 -0.001 0.000 0.199 155 D C 0.988 177.161 176.300 -0.212 0.000 0.984 155 D CA 0.556 54.459 54.000 -0.162 0.000 0.834 155 D CB -0.317 40.426 40.800 -0.094 0.000 0.955 155 D HN 0.229 nan 8.370 nan 0.000 0.465 159 R N 1.241 121.607 120.500 -0.223 0.000 2.057 159 R HA 0.113 4.453 4.340 -0.001 0.000 0.229 159 R C 1.981 178.207 176.300 -0.122 0.000 1.136 159 R CA 2.027 58.044 56.100 -0.138 0.000 0.952 159 R CB -0.584 29.654 30.300 -0.102 0.000 0.848 159 R HN 0.516 nan 8.270 nan 0.000 0.430 160 L N 0.081 121.230 121.223 -0.123 0.000 2.201 160 L HA -0.067 4.272 4.340 -0.001 0.000 0.212 160 L C 1.854 178.671 176.870 -0.089 0.000 1.105 160 L CA 1.250 56.044 54.840 -0.076 0.000 0.775 160 L CB -0.186 41.850 42.059 -0.038 0.000 0.913 160 L HN 0.182 nan 8.230 nan 0.000 0.440 161 S N -1.129 114.490 115.700 -0.136 0.000 2.527 161 S HA -0.122 4.347 4.470 -0.001 0.000 0.222 161 S C 1.713 176.188 174.600 -0.209 0.000 0.985 161 S CA 0.239 58.349 58.200 -0.150 0.000 0.921 161 S CB 0.105 63.225 63.200 -0.133 0.000 0.772 161 S HN 0.316 nan 8.310 nan 0.000 0.529 162 Q N 2.025 121.720 119.800 -0.175 0.000 2.112 162 Q HA -0.001 4.338 4.340 -0.001 0.000 0.206 162 Q C -1.782 174.151 176.000 -0.111 0.000 0.987 162 Q CA 1.402 57.112 55.803 -0.155 0.000 0.858 162 Q CB -1.367 27.311 28.738 -0.100 0.000 0.905 162 Q HN 0.327 nan 8.270 nan 0.000 0.420 166 D N 1.155 121.540 120.400 -0.025 0.000 2.144 166 D HA -0.101 4.539 4.640 -0.001 0.000 0.199 166 D C 1.982 178.314 176.300 0.053 0.000 0.984 166 D CA 1.791 55.797 54.000 0.009 0.000 0.834 166 D CB 0.043 40.843 40.800 -0.001 0.000 0.955 166 D HN 0.376 nan 8.370 nan 0.000 0.465 167 V N 0.785 120.741 119.914 0.071 0.000 2.307 167 V HA -0.176 3.943 4.120 -0.001 0.000 0.245 167 V C 2.695 178.877 176.094 0.147 0.000 1.045 167 V CA 0.888 63.246 62.300 0.097 0.000 1.024 167 V CB -0.381 31.495 31.823 0.089 0.000 0.651 167 V HN 0.044 nan 8.190 nan 0.000 0.449 168 V N 1.178 121.206 119.914 0.191 0.000 2.332 168 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 168 V C 2.731 179.005 176.094 0.300 0.000 1.055 168 V CA 2.383 64.845 62.300 0.271 0.000 1.038 168 V CB -0.867 31.168 31.823 0.353 0.000 0.651 168 V HN 0.781 nan 8.190 nan 0.000 0.450 169 S N 0.780 116.583 115.700 0.172 0.000 2.442 169 S HA -0.144 4.326 4.470 -0.001 0.000 0.236 169 S C 1.764 176.504 174.600 0.232 0.000 1.007 169 S CA 1.480 59.738 58.200 0.097 0.000 0.965 169 S CB -0.454 62.758 63.200 0.021 0.000 0.773 169 S HN 0.749 nan 8.310 nan 0.000 0.504 170 E N 0.983 121.313 120.200 0.216 0.000 2.479 170 E HA 0.470 4.819 4.350 -0.001 0.000 0.193 170 E C 0.618 177.367 176.600 0.249 0.000 1.049 170 E CA -0.168 56.362 56.400 0.217 0.000 0.870 170 E CB -0.608 29.166 29.700 0.124 0.000 0.944 170 E HN 0.725 nan 8.360 nan 0.000 0.492 171 L N 0.275 121.683 121.223 0.308 0.000 2.485 171 L HA 0.246 4.585 4.340 -0.001 0.000 0.275 171 L C 2.085 179.044 176.870 0.148 0.000 1.207 171 L CA 0.163 55.119 54.840 0.192 0.000 0.855 171 L CB 1.056 43.192 42.059 0.127 0.000 1.114 171 L HN 0.337 nan 8.230 nan 0.000 0.485 172 G N 1.817 110.644 108.800 0.045 0.000 2.509 172 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.218 172 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.218 172 G C 1.354 176.207 174.900 -0.079 0.000 1.124 172 G CA 0.748 45.858 45.100 0.016 0.000 0.776 172 G HN 0.643 nan 8.290 nan 0.000 0.547 173 V N -2.802 116.979 119.914 -0.221 0.000 2.913 173 V HA 0.060 4.179 4.120 -0.001 0.000 0.260 173 V C 2.143 177.982 176.094 -0.425 0.000 1.098 173 V CA 1.042 63.133 62.300 -0.348 0.000 1.121 173 V CB -0.785 30.750 31.823 -0.481 0.000 0.714 173 V HN 0.166 nan 8.190 nan 0.000 0.487 174 F N 1.263 121.095 119.950 -0.197 0.000 2.569 174 F HA 0.484 5.011 4.527 -0.001 0.000 0.295 174 F C 2.571 178.143 175.800 -0.381 0.000 1.115 174 F CA 0.563 58.327 58.000 -0.394 0.000 1.450 174 F CB -0.757 37.774 39.000 -0.782 0.000 1.107 174 F HN 0.212 nan 8.300 nan 0.000 0.563 175 A N 0.109 122.901 122.820 -0.046 0.000 1.933 175 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 175 A C 2.108 179.724 177.584 0.053 0.000 1.175 175 A CA 1.345 53.427 52.037 0.075 0.000 0.628 175 A CB -0.244 18.820 19.000 0.106 0.000 0.814 175 A HN 0.153 nan 8.150 nan 0.000 0.444 176 R N -0.910 119.595 120.500 0.009 0.000 2.472 176 R HA 0.408 4.747 4.340 -0.001 0.000 0.279 176 R C 0.452 176.752 176.300 -0.001 0.000 0.953 176 R CA 0.560 56.665 56.100 0.009 0.000 1.088 176 R CB -0.463 29.836 30.300 -0.002 0.000 1.197 176 R HN 0.435 nan 8.270 nan 0.000 0.536 177 A N 1.048 123.864 122.820 -0.007 0.000 2.332 177 A HA 0.410 4.729 4.320 -0.001 0.000 0.258 177 A C 0.851 178.454 177.584 0.032 0.000 1.087 177 A CA -0.212 51.825 52.037 0.001 0.000 0.802 177 A CB 0.784 19.787 19.000 0.004 0.000 1.042 177 A HN 0.011 nan 8.150 nan 0.000 0.489 178 R N -0.623 119.895 120.500 0.030 0.000 2.310 178 R HA 0.140 4.480 4.340 -0.001 0.000 0.199 178 R C 0.024 176.351 176.300 0.046 0.000 0.891 178 R CA 1.396 57.520 56.100 0.040 0.000 1.060 178 R CB -0.191 30.127 30.300 0.030 0.000 1.188 178 R HN 0.882 nan 8.270 nan 0.000 0.607 179 T N -1.250 113.327 114.554 0.038 0.000 2.900 179 T HA 0.711 5.061 4.350 -0.001 0.000 0.295 179 T C -0.383 174.339 174.700 0.037 0.000 1.044 179 T CA -0.697 61.425 62.100 0.037 0.000 0.995 179 T CB 2.607 71.488 68.868 0.021 0.000 1.072 179 T HN -0.203 nan 8.240 nan 0.000 0.473 180 V N 2.864 122.801 119.914 0.038 0.000 2.709 180 V HA 0.560 4.680 4.120 -0.001 0.000 0.308 180 V C -0.610 175.462 176.094 -0.037 0.000 1.062 180 V CA -0.933 61.388 62.300 0.035 0.000 0.901 180 V CB 1.899 33.782 31.823 0.101 0.000 1.003 180 V HN 0.939 nan 8.190 nan 0.000 0.425 181 I N 2.917 123.410 120.570 -0.128 0.000 2.389 181 I HA 0.407 4.576 4.170 -0.001 0.000 0.288 181 I C -1.008 174.965 176.117 -0.239 0.000 0.999 181 I CA -0.301 60.824 61.300 -0.293 0.000 1.129 181 I CB 1.907 39.553 38.000 -0.591 0.000 1.288 181 I HN 0.568 nan 8.210 nan 0.000 0.444 182 D N 7.813 128.112 120.400 -0.168 0.000 2.443 182 D HA 0.363 5.003 4.640 -0.001 0.000 0.221 182 D C -0.629 175.621 176.300 -0.082 0.000 1.097 182 D CA -0.223 53.728 54.000 -0.081 0.000 0.865 182 D CB 0.790 41.593 40.800 0.005 0.000 1.034 182 D HN 0.299 nan 8.370 nan 0.000 0.511 183 L N 2.911 124.081 121.223 -0.088 0.000 2.290 183 L HA 0.439 4.779 4.340 -0.001 0.000 0.284 183 L C 1.188 178.106 176.870 0.080 0.000 1.078 183 L CA -0.629 54.211 54.840 -0.000 0.000 0.815 183 L CB 1.165 43.231 42.059 0.012 0.000 1.162 183 L HN 0.640 nan 8.230 nan 0.000 0.435 184 A N 2.768 125.664 122.820 0.127 0.000 2.872 184 A HA -0.184 4.136 4.320 -0.001 0.000 0.273 184 A C 1.544 179.173 177.584 0.074 0.000 1.442 184 A CA 0.746 52.855 52.037 0.120 0.000 0.801 184 A CB -2.079 17.014 19.000 0.155 0.000 1.031 184 A HN 1.029 nan 8.150 nan 0.000 0.582 185 G N -1.345 107.496 108.800 0.068 0.000 2.443 185 G HA2 0.372 4.332 3.960 -0.001 0.000 0.219 185 G HA3 0.372 4.332 3.960 -0.001 0.000 0.219 185 G C 2.086 176.960 174.900 -0.043 0.000 1.131 185 G CA 1.649 46.764 45.100 0.026 0.000 0.775 185 G HN 2.469 nan 8.290 nan 0.000 0.547 186 G N 0.938 109.770 108.800 0.053 0.000 2.602 186 G HA2 -0.456 3.504 3.960 -0.001 0.000 0.310 186 G HA3 -0.456 3.504 3.960 -0.001 0.000 0.310 186 G C 0.983 175.900 174.900 0.030 0.000 1.183 186 G CA 1.792 46.917 45.100 0.041 0.000 0.979 186 G HN 1.057 nan 8.290 nan 0.000 0.545 187 H N 0.218 119.367 119.070 0.132 0.000 2.387 187 H HA 0.315 4.871 4.556 -0.001 0.000 0.299 187 H C 2.237 177.619 175.328 0.090 0.000 1.099 187 H CA 2.046 58.143 56.048 0.083 0.000 1.315 187 H CB -0.641 29.140 29.762 0.033 0.000 1.380 187 H HN 2.322 nan 8.280 nan 0.000 0.513 188 G N -1.049 107.729 108.800 -0.037 0.000 2.131 188 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.223 188 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.223 188 G C 1.038 176.000 174.900 0.103 0.000 0.990 188 G CA 0.492 45.629 45.100 0.062 0.000 0.671 188 G HN 0.539 nan 8.290 nan 0.000 0.521 189 T N -0.295 114.413 114.554 0.258 0.000 2.867 189 T HA -0.038 4.312 4.350 -0.001 0.000 0.268 189 T C 1.975 176.647 174.700 -0.046 0.000 1.057 189 T CA 1.888 64.028 62.100 0.066 0.000 1.136 189 T CB -0.210 68.678 68.868 0.033 0.000 0.874 189 T HN 0.502 nan 8.240 nan 0.000 0.466 190 Y N 0.873 121.198 120.300 0.043 0.000 2.145 190 Y HA -0.013 4.537 4.550 -0.001 0.000 0.286 190 Y C 2.256 178.117 175.900 -0.065 0.000 1.145 190 Y CA 0.539 58.639 58.100 -0.001 0.000 1.148 190 Y CB -0.686 37.789 38.460 0.024 0.000 0.981 190 Y HN 0.091 nan 8.280 nan 0.000 0.507 191 L N 0.193 121.479 121.223 0.105 0.000 2.017 191 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 191 L C 2.383 179.206 176.870 -0.079 0.000 1.073 191 L CA 1.980 56.822 54.840 0.003 0.000 0.745 191 L CB -1.118 40.958 42.059 0.029 0.000 0.894 191 L HN 0.157 nan 8.230 nan 0.000 0.432 192 A N -1.052 121.680 122.820 -0.147 0.000 1.902 192 A HA -0.305 4.015 4.320 -0.001 0.000 0.217 192 A C 2.333 179.775 177.584 -0.237 0.000 1.181 192 A CA 1.945 53.799 52.037 -0.306 0.000 0.623 192 A CB -0.737 17.800 19.000 -0.772 0.000 0.818 192 A HN 0.655 nan 8.150 nan 0.000 0.443 193 Q N -0.487 119.207 119.800 -0.176 0.000 2.172 193 Q HA -0.075 4.265 4.340 -0.001 0.000 0.200 193 Q C 1.859 177.811 176.000 -0.080 0.000 0.964 193 Q CA 1.489 57.249 55.803 -0.072 0.000 0.855 193 Q CB -0.159 28.549 28.738 -0.050 0.000 0.918 193 Q HN 0.389 nan 8.270 nan 0.000 0.444 194 V N 0.581 120.415 119.914 -0.133 0.000 2.295 194 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 194 V C 2.122 178.148 176.094 -0.114 0.000 1.049 194 V CA 1.284 63.442 62.300 -0.237 0.000 1.024 194 V CB -0.453 31.032 31.823 -0.565 0.000 0.648 194 V HN 0.352 nan 8.190 nan 0.000 0.447 195 L N -0.389 120.777 121.223 -0.095 0.000 2.083 195 L HA -0.087 4.252 4.340 -0.001 0.000 0.209 195 L C 2.544 179.410 176.870 -0.007 0.000 1.083 195 L CA 1.685 56.509 54.840 -0.027 0.000 0.752 195 L CB -0.993 41.055 42.059 -0.019 0.000 0.899 195 L HN 0.221 nan 8.230 nan 0.000 0.433 196 R N -0.647 119.841 120.500 -0.019 0.000 2.096 196 R HA -0.167 4.173 4.340 -0.001 0.000 0.235 196 R C 2.311 178.581 176.300 -0.051 0.000 1.127 196 R CA 1.478 57.574 56.100 -0.006 0.000 0.968 196 R CB -0.319 29.998 30.300 0.029 0.000 0.861 196 R HN 0.313 nan 8.270 nan 0.000 0.440 197 R N 0.050 120.485 120.500 -0.108 0.000 2.200 197 R HA -0.028 4.312 4.340 -0.001 0.000 0.208 197 R C 0.056 176.103 176.300 -0.421 0.000 1.033 197 R CA 0.926 56.867 56.100 -0.264 0.000 1.000 197 R CB 0.312 30.415 30.300 -0.328 0.000 0.906 197 R HN 0.198 nan 8.270 nan 0.000 0.462 198 H N 0.002 119.050 119.070 -0.036 0.000 2.675 198 H HA 0.220 4.776 4.556 -0.001 0.000 0.258 198 H C -2.169 173.158 175.328 -0.002 0.000 1.271 198 H CA -2.185 53.857 56.048 -0.010 0.000 1.462 198 H CB 1.933 31.687 29.762 -0.013 0.000 1.467 198 H HN 0.125 nan 8.280 nan 0.000 0.501 199 P HA -0.156 nan 4.420 nan 0.000 0.225 199 P C 1.774 179.112 177.300 0.063 0.000 1.148 199 P CA 0.835 63.966 63.100 0.052 0.000 0.779 199 P CB 0.404 32.122 31.700 0.031 0.000 0.780 200 Q N -0.264 119.586 119.800 0.083 0.000 2.435 200 Q HA -0.034 4.306 4.340 -0.001 0.000 0.207 200 Q C 0.380 176.421 176.000 0.069 0.000 0.956 200 Q CA 0.692 56.538 55.803 0.071 0.000 0.917 200 Q CB -0.774 28.008 28.738 0.074 0.000 0.997 200 Q HN 0.289 nan 8.270 nan 0.000 0.497 201 L N 2.473 123.743 121.223 0.079 0.000 2.350 201 L HA 0.357 4.697 4.340 -0.001 0.000 0.275 201 L C 0.362 177.266 176.870 0.056 0.000 1.099 201 L CA -0.329 54.551 54.840 0.067 0.000 0.808 201 L CB 1.515 43.612 42.059 0.064 0.000 1.149 201 L HN 0.079 nan 8.230 nan 0.000 0.442 202 T N -0.810 113.779 114.554 0.057 0.000 2.930 202 T HA 0.832 5.182 4.350 -0.001 0.000 0.290 202 T C -0.213 174.527 174.700 0.066 0.000 1.052 202 T CA -0.758 61.379 62.100 0.062 0.000 1.017 202 T CB 2.186 71.095 68.868 0.068 0.000 1.137 202 T HN 0.722 nan 8.240 nan 0.000 0.511 203 G N 0.228 109.077 108.800 0.082 0.000 2.659 203 G HA2 0.617 4.577 3.960 -0.001 0.000 0.296 203 G HA3 0.617 4.577 3.960 -0.001 0.000 0.296 203 G C -1.727 173.259 174.900 0.143 0.000 1.369 203 G CA -0.926 44.225 45.100 0.085 0.000 0.937 203 G HN 0.776 nan 8.290 nan 0.000 0.485 204 Q N 0.129 120.017 119.800 0.146 0.000 2.356 204 Q HA 0.537 4.877 4.340 -0.001 0.000 0.270 204 Q C -0.941 175.199 176.000 0.234 0.000 1.058 204 Q CA -0.675 55.301 55.803 0.288 0.000 0.802 204 Q CB 3.132 32.090 28.738 0.367 0.000 1.303 204 Q HN 0.479 nan 8.270 nan 0.000 0.444 205 I N 1.394 122.147 120.570 0.306 0.000 2.354 205 I HA 0.331 4.501 4.170 -0.001 0.000 0.292 205 I C -1.144 175.076 176.117 0.171 0.000 0.989 205 I CA -0.580 60.838 61.300 0.197 0.000 1.188 205 I CB 0.895 39.026 38.000 0.219 0.000 1.342 205 I HN 0.416 nan 8.210 nan 0.000 0.457 206 W N 5.749 126.918 121.300 -0.218 0.000 2.296 206 W HA 0.534 5.194 4.660 -0.001 0.000 0.316 206 W C -0.174 176.209 176.519 -0.227 0.000 1.022 206 W CA -0.574 56.604 57.345 -0.279 0.000 1.324 206 W CB 0.748 30.075 29.460 -0.222 0.000 1.227 206 W HN 0.366 nan 8.180 nan 0.000 0.409 207 D N 0.530 120.844 120.400 -0.142 0.000 2.768 207 D HA 0.452 5.091 4.640 -0.001 0.000 0.327 207 D C -0.853 175.512 176.300 0.108 0.000 1.302 207 D CA -0.556 53.475 54.000 0.051 0.000 0.897 207 D CB 1.468 42.377 40.800 0.182 0.000 1.420 207 D HN 0.074 nan 8.370 nan 0.000 0.494 208 L N 1.117 122.448 121.223 0.180 0.000 2.468 208 L HA 0.315 4.655 4.340 -0.001 0.000 0.254 208 L C -1.252 175.769 176.870 0.252 0.000 1.171 208 L CA -1.466 53.474 54.840 0.167 0.000 0.809 208 L CB 0.510 42.631 42.059 0.103 0.000 1.155 208 L HN 0.331 nan 8.230 nan 0.000 0.473 209 P HA -0.174 nan 4.420 nan 0.000 0.217 209 P C 1.470 178.813 177.300 0.073 0.000 1.148 209 P CA 1.525 64.700 63.100 0.124 0.000 0.828 209 P CB -0.114 31.630 31.700 0.074 0.000 0.783 210 T N -3.721 110.887 114.554 0.089 0.000 2.881 210 T HA -0.158 4.192 4.350 -0.001 0.000 0.270 210 T C 1.682 176.419 174.700 0.062 0.000 1.068 210 T CA 1.992 64.137 62.100 0.075 0.000 1.131 210 T CB -1.699 67.239 68.868 0.116 0.000 0.871 210 T HN 0.240 nan 8.240 nan 0.000 0.479 211 T N -0.674 113.941 114.554 0.103 0.000 3.067 211 T HA 0.149 4.499 4.350 -0.001 0.000 0.257 211 T C 1.958 176.629 174.700 -0.048 0.000 1.105 211 T CA 0.373 62.535 62.100 0.102 0.000 1.104 211 T CB -0.323 68.681 68.868 0.227 0.000 0.925 211 T HN 0.488 nan 8.240 nan 0.000 0.498 212 R N 1.324 121.673 120.500 -0.251 0.000 2.120 212 R HA -0.116 4.224 4.340 -0.001 0.000 0.234 212 R C 1.457 177.486 176.300 -0.452 0.000 1.123 212 R CA 1.855 57.480 56.100 -0.792 0.000 0.975 212 R CB -0.377 29.409 30.300 -0.856 0.000 0.866 212 R HN 0.265 nan 8.270 nan 0.000 0.446 213 D N 0.237 120.500 120.400 -0.228 0.000 2.183 213 D HA -0.041 4.598 4.640 -0.001 0.000 0.203 213 D C 1.691 177.941 176.300 -0.083 0.000 0.969 213 D CA 1.357 55.274 54.000 -0.139 0.000 0.842 213 D CB -0.117 40.630 40.800 -0.089 0.000 0.957 213 D HN 0.405 nan 8.370 nan 0.000 0.484 214 A N 0.863 123.651 122.820 -0.053 0.000 1.969 214 A HA 0.021 4.341 4.320 -0.001 0.000 0.218 214 A C 2.257 179.862 177.584 0.035 0.000 1.169 214 A CA 1.840 53.884 52.037 0.012 0.000 0.635 214 A CB -0.488 18.545 19.000 0.054 0.000 0.810 214 A HN 0.219 nan 8.150 nan 0.000 0.445 215 A N -0.379 122.440 122.820 -0.002 0.000 1.898 215 A HA -0.110 4.210 4.320 -0.001 0.000 0.216 215 A C 2.247 179.852 177.584 0.035 0.000 1.181 215 A CA 1.503 53.570 52.037 0.050 0.000 0.620 215 A CB -0.484 18.576 19.000 0.101 0.000 0.819 215 A HN 0.506 nan 8.150 nan 0.000 0.442 216 R N -0.113 120.363 120.500 -0.040 0.000 2.091 216 R HA -0.181 4.159 4.340 -0.001 0.000 0.238 216 R C 2.269 178.601 176.300 0.054 0.000 1.136 216 R CA 1.960 58.053 56.100 -0.011 0.000 0.959 216 R CB -0.255 30.001 30.300 -0.074 0.000 0.856 216 R HN 0.570 nan 8.270 nan 0.000 0.437 217 K N -0.522 119.907 120.400 0.047 0.000 2.001 217 K HA -0.151 4.169 4.320 -0.001 0.000 0.214 217 K C 1.878 178.567 176.600 0.148 0.000 1.050 217 K CA 2.354 58.697 56.287 0.093 0.000 0.934 217 K CB -0.230 32.307 32.500 0.062 0.000 0.718 217 K HN 0.134 nan 8.250 nan 0.000 0.443 218 T N 1.583 116.222 114.554 0.141 0.000 2.635 218 T HA -0.186 4.164 4.350 -0.001 0.000 0.267 218 T C 1.879 176.715 174.700 0.228 0.000 1.040 218 T CA 1.911 64.130 62.100 0.198 0.000 1.156 218 T CB -0.292 68.654 68.868 0.131 0.000 0.863 218 T HN 0.205 nan 8.240 nan 0.000 0.430 219 I N 0.334 120.990 120.570 0.143 0.000 2.127 219 I HA -0.258 3.912 4.170 -0.001 0.000 0.241 219 I C 2.612 178.828 176.117 0.166 0.000 1.075 219 I CA 1.732 63.108 61.300 0.128 0.000 1.334 219 I CB -0.493 37.575 38.000 0.112 0.000 1.040 219 I HN 0.427 nan 8.210 nan 0.000 0.405 220 H N 1.269 120.388 119.070 0.081 0.000 2.389 220 H HA -0.098 4.458 4.556 -0.001 0.000 0.299 220 H C 2.186 177.554 175.328 0.067 0.000 1.081 220 H CA 1.443 57.528 56.048 0.060 0.000 1.345 220 H CB 0.251 30.032 29.762 0.032 0.000 1.393 220 H HN 0.340 nan 8.280 nan 0.000 0.520 221 A N 0.574 123.420 122.820 0.043 0.000 1.978 221 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 221 A C 1.454 178.939 177.584 -0.166 0.000 1.170 221 A CA 1.693 53.688 52.037 -0.070 0.000 0.636 221 A CB -0.706 18.307 19.000 0.022 0.000 0.810 221 A HN 0.577 nan 8.150 nan 0.000 0.448 222 H N -0.463 118.561 119.070 -0.076 0.000 2.529 222 H HA 0.193 4.748 4.556 -0.001 0.000 0.277 222 H C -0.444 174.841 175.328 -0.071 0.000 1.004 222 H CA 0.102 56.112 56.048 -0.062 0.000 1.167 222 H CB 0.213 29.959 29.762 -0.027 0.000 1.445 222 H HN 0.364 nan 8.280 nan 0.000 0.554 223 D N 0.522 120.910 120.400 -0.020 0.000 2.699 223 D HA -0.180 4.460 4.640 -0.001 0.000 0.239 223 D C -0.024 176.293 176.300 0.029 0.000 1.136 223 D CA 0.474 54.453 54.000 -0.035 0.000 0.668 223 D CB -1.248 39.524 40.800 -0.046 0.000 1.060 223 D HN 0.473 nan 8.370 nan 0.000 0.429 224 L N -0.648 120.611 121.223 0.060 0.000 2.965 224 L HA 0.242 4.582 4.340 -0.001 0.000 0.254 224 L C 2.384 179.294 176.870 0.067 0.000 1.220 224 L CA 0.201 55.077 54.840 0.060 0.000 1.023 224 L CB 0.548 42.640 42.059 0.055 0.000 1.355 224 L HN 0.182 nan 8.230 nan 0.000 0.545 225 G N 0.814 109.658 108.800 0.074 0.000 2.529 225 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.219 225 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.219 225 G C 1.401 176.340 174.900 0.065 0.000 1.177 225 G CA 0.967 46.115 45.100 0.079 0.000 0.773 225 G HN 0.506 nan 8.290 nan 0.000 0.573 226 G N -0.790 108.044 108.800 0.056 0.000 3.026 226 G HA2 0.201 4.160 3.960 -0.001 0.000 0.208 226 G HA3 0.201 4.160 3.960 -0.001 0.000 0.208 226 G C 1.571 176.506 174.900 0.058 0.000 1.169 226 G CA 0.030 45.162 45.100 0.052 0.000 0.788 226 G HN 0.466 nan 8.290 nan 0.000 0.533 227 R N -1.147 119.390 120.500 0.063 0.000 2.419 227 R HA 0.267 4.606 4.340 -0.001 0.000 0.235 227 R C -0.491 175.858 176.300 0.082 0.000 0.899 227 R CA 0.058 56.198 56.100 0.066 0.000 1.048 227 R CB 1.381 31.714 30.300 0.054 0.000 1.182 227 R HN 0.192 nan 8.270 nan 0.000 0.544 228 V N 1.284 121.254 119.914 0.093 0.000 2.656 228 V HA 0.320 4.439 4.120 -0.001 0.000 0.307 228 V C -0.519 175.661 176.094 0.143 0.000 1.051 228 V CA -0.881 61.492 62.300 0.123 0.000 0.893 228 V CB 2.409 34.300 31.823 0.113 0.000 0.999 228 V HN 0.056 nan 8.190 nan 0.000 0.426 229 E N 2.508 122.829 120.200 0.201 0.000 2.212 229 E HA 0.480 4.830 4.350 -0.001 0.000 0.268 229 E C -1.635 175.110 176.600 0.241 0.000 0.902 229 E CA -0.650 55.850 56.400 0.168 0.000 0.779 229 E CB 3.036 32.848 29.700 0.186 0.000 1.172 229 E HN 0.554 nan 8.360 nan 0.000 0.409 230 F N 2.595 122.519 119.950 -0.044 0.000 2.404 230 F HA 0.462 4.988 4.527 -0.001 0.000 0.339 230 F C -1.226 174.437 175.800 -0.229 0.000 1.105 230 F CA -0.474 57.530 58.000 0.006 0.000 1.087 230 F CB 0.499 39.489 39.000 -0.017 0.000 1.143 230 F HN 0.312 nan 8.300 nan 0.000 0.491 231 F N 3.002 122.549 119.950 -0.672 0.000 2.518 231 F HA 0.448 4.974 4.527 -0.001 0.000 0.323 231 F C 0.188 175.559 175.800 -0.715 0.000 1.129 231 F CA -0.716 56.955 58.000 -0.548 0.000 0.920 231 F CB 1.334 39.920 39.000 -0.691 0.000 1.160 231 F HN 0.551 nan 8.300 nan 0.000 0.440 232 E N 2.964 123.067 120.200 -0.162 0.000 2.166 232 E HA 0.519 4.868 4.350 -0.001 0.000 0.279 232 E C -0.873 175.634 176.600 -0.155 0.000 1.095 232 E CA -0.378 55.985 56.400 -0.062 0.000 0.888 232 E CB 0.703 30.450 29.700 0.077 0.000 1.041 232 E HN 0.583 nan 8.360 nan 0.000 0.414 233 K N 1.707 122.008 120.400 -0.165 0.000 2.498 233 K HA 0.385 4.705 4.320 -0.001 0.000 0.254 233 K C -1.071 175.491 176.600 -0.064 0.000 0.933 233 K CA -0.896 55.265 56.287 -0.210 0.000 0.806 233 K CB 1.854 34.114 32.500 -0.401 0.000 1.301 233 K HN 0.454 nan 8.250 nan 0.000 0.432 234 N N 3.577 122.247 118.700 -0.049 0.000 2.439 234 N HA 0.185 4.924 4.740 -0.001 0.000 0.249 234 N C 0.310 175.887 175.510 0.111 0.000 1.003 234 N CA -0.160 52.922 53.050 0.053 0.000 0.942 234 N CB 0.643 39.163 38.487 0.055 0.000 1.115 234 N HN 0.618 nan 8.380 nan 0.000 0.505 235 L N 2.970 124.325 121.223 0.219 0.000 2.362 235 L HA -0.043 4.296 4.340 -0.001 0.000 0.219 235 L C 1.561 178.680 176.870 0.414 0.000 1.134 235 L CA 0.708 55.778 54.840 0.384 0.000 0.807 235 L CB -0.057 42.222 42.059 0.367 0.000 0.927 235 L HN 0.547 nan 8.230 nan 0.000 0.447 236 L N -0.808 120.579 121.223 0.273 0.000 2.554 236 L HA 0.009 4.349 4.340 -0.001 0.000 0.226 236 L C 0.447 177.459 176.870 0.237 0.000 1.137 236 L CA 0.135 55.114 54.840 0.231 0.000 0.863 236 L CB -0.155 42.023 42.059 0.198 0.000 0.985 236 L HN 0.119 nan 8.230 nan 0.000 0.451 237 D N 0.070 120.593 120.400 0.205 0.000 2.373 237 D HA 0.277 4.917 4.640 -0.001 0.000 0.227 237 D C 0.910 177.258 176.300 0.080 0.000 1.091 237 D CA -0.007 54.062 54.000 0.115 0.000 0.840 237 D CB 1.878 42.711 40.800 0.055 0.000 1.060 237 D HN 0.042 nan 8.370 nan 0.000 0.502 238 A N 4.785 127.582 122.820 -0.038 0.000 1.978 238 A HA -0.198 4.122 4.320 -0.001 0.000 0.220 238 A C 2.010 179.576 177.584 -0.031 0.000 1.170 238 A CA 1.183 53.054 52.037 -0.276 0.000 0.636 238 A CB -0.186 18.722 19.000 -0.153 0.000 0.810 238 A HN 0.645 nan 8.150 nan 0.000 0.448 239 R N -0.373 120.125 120.500 -0.004 0.000 2.148 239 R HA -0.067 4.272 4.340 -0.001 0.000 0.227 239 R C 1.348 177.629 176.300 -0.031 0.000 1.103 239 R CA 1.087 57.183 56.100 -0.006 0.000 0.983 239 R CB -0.305 29.986 30.300 -0.016 0.000 0.874 239 R HN 0.458 nan 8.270 nan 0.000 0.451 240 N N 0.163 118.818 118.700 -0.075 0.000 2.443 240 N HA -0.128 4.611 4.740 -0.001 0.000 0.184 240 N C 0.771 176.068 175.510 -0.356 0.000 1.037 240 N CA 1.143 54.030 53.050 -0.272 0.000 0.896 240 N CB -0.061 38.196 38.487 -0.382 0.000 0.959 240 N HN 0.198 nan 8.380 nan 0.000 0.442 241 F N 0.816 120.740 119.950 -0.044 0.000 2.746 241 F HA 0.183 4.710 4.527 -0.001 0.000 0.297 241 F C 1.475 177.301 175.800 0.043 0.000 1.113 241 F CA -0.038 58.017 58.000 0.091 0.000 1.367 241 F CB -0.649 38.359 39.000 0.013 0.000 1.111 241 F HN -0.120 nan 8.300 nan 0.000 0.590 242 E N 0.747 121.018 120.200 0.118 0.000 2.558 242 E HA 0.320 4.670 4.350 -0.001 0.000 0.255 242 E C 1.474 178.101 176.600 0.046 0.000 0.968 242 E CA 0.359 56.796 56.400 0.061 0.000 0.939 242 E CB -0.865 28.845 29.700 0.017 0.000 0.921 242 E HN 0.701 nan 8.360 nan 0.000 0.477 243 G N 1.548 110.379 108.800 0.052 0.000 2.168 243 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.263 243 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.263 243 G C 0.820 175.755 174.900 0.059 0.000 0.977 243 G CA 0.853 45.976 45.100 0.038 0.000 0.659 243 G HN 1.702 nan 8.290 nan 0.000 0.533 244 G N -0.687 108.187 108.800 0.123 0.000 2.400 244 G HA2 0.870 4.829 3.960 -0.001 0.000 0.301 244 G HA3 0.870 4.829 3.960 -0.001 0.000 0.301 244 G C -0.160 174.784 174.900 0.074 0.000 1.154 244 G CA 0.258 45.457 45.100 0.166 0.000 0.852 244 G HN 1.734 nan 8.290 nan 0.000 0.511 245 A N -0.186 122.648 122.820 0.023 0.000 2.555 245 A HA 0.909 5.228 4.320 -0.001 0.000 0.297 245 A C -0.461 177.098 177.584 -0.042 0.000 1.060 245 A CA 0.137 52.164 52.037 -0.015 0.000 0.710 245 A CB 1.200 20.200 19.000 -0.001 0.000 1.282 245 A HN 2.293 nan 8.150 nan 0.000 0.399 246 A N 0.732 123.513 122.820 -0.066 0.000 2.609 246 A HA 0.727 5.047 4.320 -0.001 0.000 0.291 246 A C -0.172 177.378 177.584 -0.058 0.000 1.096 246 A CA -0.287 51.714 52.037 -0.061 0.000 0.684 246 A CB 0.736 19.681 19.000 -0.092 0.000 1.282 246 A HN 0.604 nan 8.150 nan 0.000 0.412 247 D N -0.475 119.899 120.400 -0.043 0.000 2.149 247 D HA 0.054 4.694 4.640 -0.001 0.000 0.201 247 D C 0.311 176.560 176.300 -0.086 0.000 0.972 247 D CA 1.799 55.766 54.000 -0.055 0.000 0.835 247 D CB 0.173 40.951 40.800 -0.037 0.000 0.966 247 D HN 0.231 nan 8.370 nan 0.000 0.476 248 V N 1.270 121.142 119.914 -0.071 0.000 2.577 248 V HA 0.340 4.460 4.120 -0.001 0.000 0.303 248 V C 0.192 176.244 176.094 -0.070 0.000 1.042 248 V CA -0.705 61.538 62.300 -0.094 0.000 0.872 248 V CB 2.547 34.301 31.823 -0.115 0.000 0.998 248 V HN -0.255 nan 8.190 nan 0.000 0.423 252 N N 1.468 120.116 118.700 -0.086 0.000 2.437 252 N HA 0.279 5.019 4.740 -0.001 0.000 0.259 252 N C -0.292 175.206 175.510 -0.019 0.000 0.983 252 N CA -0.639 52.293 53.050 -0.198 0.000 0.937 252 N CB 0.936 39.019 38.487 -0.673 0.000 1.122 252 N HN 0.370 nan 8.380 nan 0.000 0.499 253 D N 1.505 121.981 120.400 0.126 0.000 2.699 253 D HA -0.185 4.454 4.640 -0.001 0.000 0.239 253 D C 0.165 176.652 176.300 0.311 0.000 1.136 253 D CA 0.720 54.928 54.000 0.346 0.000 0.668 253 D CB -1.121 39.878 40.800 0.332 0.000 1.060 253 D HN 0.689 nan 8.370 nan 0.000 0.429 254 C N -3.293 116.078 119.300 0.119 0.000 4.259 254 C HA 0.369 4.829 4.460 -0.001 0.000 0.404 254 C C 2.432 177.468 174.990 0.078 0.000 1.673 254 C CA -0.348 58.708 59.018 0.063 0.000 2.002 254 C CB -0.853 27.015 27.740 0.215 0.000 3.094 254 C HN 0.353 nan 8.230 nan 0.000 0.681 255 L N 2.628 123.961 121.223 0.184 0.000 2.353 255 L HA -0.104 4.235 4.340 -0.001 0.000 0.220 255 L C 2.842 179.952 176.870 0.401 0.000 1.133 255 L CA 1.734 56.837 54.840 0.437 0.000 0.798 255 L CB -0.575 41.736 42.059 0.420 0.000 0.922 255 L HN 0.663 nan 8.230 nan 0.000 0.445 256 H N -2.840 116.396 119.070 0.278 0.000 2.556 256 H HA -0.096 4.460 4.556 -0.001 0.000 0.268 256 H C 1.198 176.414 175.328 -0.187 0.000 0.996 256 H CA 0.385 56.450 56.048 0.029 0.000 1.157 256 H CB -0.361 29.402 29.762 0.002 0.000 1.355 256 H HN 0.357 nan 8.280 nan 0.000 0.597 257 Y N 0.367 120.540 120.300 -0.211 0.000 2.546 257 Y HA 0.139 4.688 4.550 -0.001 0.000 0.287 257 Y C 0.061 175.702 175.900 -0.432 0.000 1.158 257 Y CA -0.039 57.827 58.100 -0.389 0.000 1.307 257 Y CB 0.166 38.219 38.460 -0.678 0.000 1.036 257 Y HN 0.025 nan 8.280 nan 0.000 0.532 258 F N 0.497 120.639 119.950 0.320 0.000 2.480 258 F HA 0.286 4.813 4.527 -0.001 0.000 0.329 258 F C 0.314 176.327 175.800 0.356 0.000 1.091 258 F CA -2.353 55.842 58.000 0.325 0.000 0.972 258 F CB 0.589 39.750 39.000 0.268 0.000 1.150 258 F HN -0.084 nan 8.300 nan 0.000 0.467 259 D N 1.184 121.823 120.400 0.398 0.000 2.369 259 D HA 0.212 4.852 4.640 -0.001 0.000 0.241 259 D C 1.060 177.428 176.300 0.113 0.000 1.271 259 D CA -0.079 54.027 54.000 0.177 0.000 0.942 259 D CB 0.462 41.159 40.800 -0.171 0.000 1.129 259 D HN 0.561 nan 8.370 nan 0.000 0.476 260 A N 0.371 123.152 122.820 -0.065 0.000 1.933 260 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 260 A C 2.225 179.788 177.584 -0.035 0.000 1.175 260 A CA 1.946 53.778 52.037 -0.341 0.000 0.628 260 A CB -0.731 17.969 19.000 -0.501 0.000 0.814 260 A HN 0.678 nan 8.150 nan 0.000 0.444 261 R N -0.085 120.410 120.500 -0.009 0.000 2.073 261 R HA -0.168 4.171 4.340 -0.001 0.000 0.234 261 R C 1.998 178.308 176.300 0.018 0.000 1.134 261 R CA 1.861 57.974 56.100 0.022 0.000 0.952 261 R CB -0.335 29.969 30.300 0.007 0.000 0.850 261 R HN 0.667 nan 8.270 nan 0.000 0.433 262 E N 0.008 120.238 120.200 0.049 0.000 2.077 262 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 262 E C 1.982 178.516 176.600 -0.110 0.000 0.989 262 E CA 1.283 57.701 56.400 0.030 0.000 0.800 262 E CB -0.145 29.699 29.700 0.239 0.000 0.746 262 E HN 0.494 nan 8.360 nan 0.000 0.452 263 A N 1.484 124.311 122.820 0.012 0.000 1.933 263 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 263 A C 2.100 179.649 177.584 -0.059 0.000 1.175 263 A CA 1.583 53.621 52.037 0.001 0.000 0.628 263 A CB -0.474 18.598 19.000 0.119 0.000 0.814 263 A HN 0.097 nan 8.150 nan 0.000 0.444 264 R N -0.114 120.390 120.500 0.007 0.000 2.081 264 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 264 R C 1.951 178.104 176.300 -0.245 0.000 1.131 264 R CA 1.788 57.816 56.100 -0.119 0.000 0.960 264 R CB -0.270 30.013 30.300 -0.028 0.000 0.856 264 R HN 0.678 nan 8.270 nan 0.000 0.436 265 E N -0.331 119.706 120.200 -0.271 0.000 2.106 265 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 265 E C 1.981 178.141 176.600 -0.732 0.000 0.984 265 E CA 1.397 57.505 56.400 -0.486 0.000 0.806 265 E CB 0.098 29.591 29.700 -0.345 0.000 0.750 265 E HN 0.149 nan 8.360 nan 0.000 0.458 266 V N 1.288 120.912 119.914 -0.483 0.000 2.358 266 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 266 V C 2.186 178.082 176.094 -0.330 0.000 1.047 266 V CA 1.459 63.523 62.300 -0.393 0.000 1.035 266 V CB -0.332 31.211 31.823 -0.467 0.000 0.658 266 V HN 0.260 nan 8.190 nan 0.000 0.452 267 I N 0.637 121.033 120.570 -0.288 0.000 2.179 267 I HA -0.166 4.004 4.170 -0.001 0.000 0.242 267 I C 2.617 178.572 176.117 -0.269 0.000 1.088 267 I CA 1.731 62.893 61.300 -0.230 0.000 1.357 267 I CB -0.948 36.921 38.000 -0.218 0.000 1.051 267 I HN 0.401 nan 8.210 nan 0.000 0.409 268 G N -0.185 108.409 108.800 -0.343 0.000 2.446 268 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.217 268 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.217 268 G C 1.408 176.125 174.900 -0.305 0.000 1.168 268 G CA 0.993 45.901 45.100 -0.321 0.000 0.771 268 G HN 0.465 nan 8.290 nan 0.000 0.551 269 H N 0.414 119.211 119.070 -0.454 0.000 2.353 269 H HA 0.085 4.640 4.556 -0.001 0.000 0.300 269 H C 2.991 177.947 175.328 -0.621 0.000 1.090 269 H CA 0.612 56.189 56.048 -0.785 0.000 1.327 269 H CB 0.092 28.889 29.762 -1.608 0.000 1.383 269 H HN 0.437 nan 8.280 nan 0.000 0.508 270 A N 1.302 123.940 122.820 -0.302 0.000 1.883 270 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 270 A C 2.564 180.073 177.584 -0.126 0.000 1.186 270 A CA 1.543 53.498 52.037 -0.136 0.000 0.624 270 A CB -1.039 17.902 19.000 -0.099 0.000 0.822 270 A HN 0.475 nan 8.150 nan 0.000 0.444 271 A N -0.547 122.186 122.820 -0.145 0.000 1.933 271 A HA 0.103 4.422 4.320 -0.001 0.000 0.218 271 A C 2.399 179.924 177.584 -0.099 0.000 1.175 271 A CA 1.908 53.872 52.037 -0.121 0.000 0.628 271 A CB -1.411 17.510 19.000 -0.132 0.000 0.814 271 A HN 0.828 nan 8.150 nan 0.000 0.444 272 G N -0.385 108.355 108.800 -0.099 0.000 2.470 272 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.220 272 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.220 272 G C 1.390 176.271 174.900 -0.031 0.000 1.121 272 G CA 0.947 46.011 45.100 -0.059 0.000 0.766 272 G HN 0.468 nan 8.290 nan 0.000 0.553 273 L N 0.571 121.774 121.223 -0.033 0.000 2.395 273 L HA 0.103 4.443 4.340 -0.001 0.000 0.218 273 L C 0.637 177.469 176.870 -0.063 0.000 1.130 273 L CA -0.286 54.535 54.840 -0.032 0.000 0.826 273 L CB 0.001 42.016 42.059 -0.074 0.000 0.941 273 L HN -0.066 nan 8.230 nan 0.000 0.451 274 V N 1.533 121.404 119.914 -0.071 0.000 2.439 274 V HA 0.023 4.143 4.120 -0.001 0.000 0.271 274 V C 0.587 176.645 176.094 -0.059 0.000 1.040 274 V CA -0.320 61.935 62.300 -0.076 0.000 1.002 274 V CB 0.463 32.235 31.823 -0.085 0.000 1.000 274 V HN 0.212 nan 8.190 nan 0.000 0.477 275 K N 5.884 126.251 120.400 -0.055 0.000 2.219 275 K HA 0.258 4.577 4.320 -0.001 0.000 0.258 275 K C -2.397 174.176 176.600 -0.045 0.000 1.008 275 K CA -1.388 54.874 56.287 -0.042 0.000 0.928 275 K CB 0.107 32.586 32.500 -0.035 0.000 0.983 275 K HN 0.385 nan 8.250 nan 0.000 0.484 276 P HA -0.080 nan 4.420 nan 0.000 0.264 276 P C 0.491 177.766 177.300 -0.041 0.000 1.183 276 P CA 0.919 63.996 63.100 -0.038 0.000 0.763 276 P CB 0.441 32.123 31.700 -0.029 0.000 0.807 277 G N 1.577 110.349 108.800 -0.046 0.000 2.184 277 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.264 277 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.264 277 G C 0.635 175.495 174.900 -0.067 0.000 0.975 277 G CA 0.026 45.096 45.100 -0.051 0.000 0.642 277 G HN 0.891 nan 8.290 nan 0.000 0.536 278 G N -0.656 108.100 108.800 -0.073 0.000 2.532 278 G HA2 0.868 4.827 3.960 -0.001 0.000 0.291 278 G HA3 0.868 4.827 3.960 -0.001 0.000 0.291 278 G C -0.106 174.727 174.900 -0.110 0.000 1.349 278 G CA 0.181 45.225 45.100 -0.094 0.000 1.038 278 G HN 1.637 nan 8.290 nan 0.000 0.518 279 A N -1.191 121.548 122.820 -0.136 0.000 2.486 279 A HA 0.620 4.940 4.320 -0.001 0.000 0.300 279 A C -1.489 176.013 177.584 -0.137 0.000 1.048 279 A CA -0.529 51.421 52.037 -0.145 0.000 0.696 279 A CB 1.951 20.835 19.000 -0.192 0.000 1.278 279 A HN 1.095 nan 8.150 nan 0.000 0.405 280 L N 2.393 123.546 121.223 -0.117 0.000 2.282 280 L HA 0.697 5.036 4.340 -0.001 0.000 0.288 280 L C -1.165 175.649 176.870 -0.094 0.000 1.033 280 L CA -0.280 54.498 54.840 -0.104 0.000 0.807 280 L CB 0.777 42.777 42.059 -0.098 0.000 1.209 280 L HN 0.587 nan 8.230 nan 0.000 0.423 281 L N 6.786 127.960 121.223 -0.082 0.000 2.313 281 L HA 0.555 4.895 4.340 -0.001 0.000 0.283 281 L C -0.697 176.148 176.870 -0.041 0.000 1.013 281 L CA -0.465 54.339 54.840 -0.059 0.000 0.816 281 L CB 1.565 43.596 42.059 -0.046 0.000 1.236 281 L HN 0.555 nan 8.230 nan 0.000 0.419 282 I N 4.457 125.016 120.570 -0.018 0.000 2.439 282 I HA 0.286 4.456 4.170 -0.001 0.000 0.285 282 I C -0.845 175.298 176.117 0.043 0.000 1.021 282 I CA -0.600 60.707 61.300 0.012 0.000 1.091 282 I CB 2.299 40.316 38.000 0.028 0.000 1.242 282 I HN 0.351 nan 8.210 nan 0.000 0.439 283 L N 6.678 127.927 121.223 0.043 0.000 2.275 283 L HA 0.696 5.035 4.340 -0.001 0.000 0.288 283 L C -0.096 176.913 176.870 0.231 0.000 1.046 283 L CA 0.702 55.604 54.840 0.104 0.000 0.805 283 L CB 1.464 43.516 42.059 -0.011 0.000 1.193 283 L HN 0.703 nan 8.230 nan 0.000 0.426 289 D N 0.274 120.706 120.400 0.053 0.000 2.265 289 D HA -0.137 4.503 4.640 -0.001 0.000 0.208 289 D C 0.876 177.195 176.300 0.031 0.000 0.977 289 D CA 1.255 55.287 54.000 0.054 0.000 0.871 289 D CB -0.047 40.789 40.800 0.061 0.000 0.925 289 D HN 0.634 nan 8.370 nan 0.000 0.485 290 D N -0.021 120.394 120.400 0.024 0.000 2.348 290 D HA -0.124 4.516 4.640 -0.001 0.000 0.216 290 D C 0.717 177.023 176.300 0.010 0.000 0.970 290 D CA 0.160 54.169 54.000 0.015 0.000 0.889 290 D CB -0.201 40.607 40.800 0.014 0.000 0.912 290 D HN 0.065 nan 8.370 nan 0.000 0.524 291 R N -1.618 118.890 120.500 0.013 0.000 4.016 291 R HA -0.179 4.161 4.340 -0.001 0.000 0.385 291 R C 0.849 177.155 176.300 0.010 0.000 1.158 291 R CA 1.022 57.127 56.100 0.008 0.000 1.117 291 R CB -2.183 28.115 30.300 -0.004 0.000 1.635 291 R HN 0.426 nan 8.270 nan 0.000 0.560 292 V N -3.939 115.982 119.914 0.011 0.000 3.451 292 V HA 0.250 4.370 4.120 -0.001 0.000 0.288 292 V C 0.422 176.523 176.094 0.011 0.000 1.502 292 V CA 0.679 62.986 62.300 0.011 0.000 1.026 292 V CB 1.252 33.080 31.823 0.009 0.000 0.840 292 V HN 0.241 nan 8.190 nan 0.000 0.437 293 T N -0.634 113.926 114.554 0.010 0.000 2.861 293 T HA 0.715 5.064 4.350 -0.001 0.000 0.287 293 T C -3.201 171.500 174.700 0.003 0.000 1.003 293 T CA -2.171 59.933 62.100 0.007 0.000 0.977 293 T CB 2.135 71.008 68.868 0.008 0.000 0.996 293 T HN 0.113 nan 8.240 nan 0.000 0.448 294 P HA 0.253 nan 4.420 nan 0.000 0.269 294 P C 0.968 178.268 177.300 -0.001 0.000 1.215 294 P CA -0.326 62.770 63.100 -0.007 0.000 0.780 294 P CB 0.345 32.033 31.700 -0.019 0.000 0.898 295 A N 2.861 125.684 122.820 0.004 0.000 1.940 295 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 295 A C 2.060 179.656 177.584 0.020 0.000 1.176 295 A CA 1.562 53.606 52.037 0.011 0.000 0.631 295 A CB -1.498 17.508 19.000 0.010 0.000 0.814 295 A HN 0.565 nan 8.150 nan 0.000 0.446 296 L N 0.648 121.880 121.223 0.014 0.000 2.362 296 L HA -0.149 4.190 4.340 -0.001 0.000 0.219 296 L C 2.886 179.785 176.870 0.048 0.000 1.134 296 L CA 1.170 56.027 54.840 0.030 0.000 0.807 296 L CB -0.435 41.633 42.059 0.015 0.000 0.927 296 L HN 0.664 nan 8.230 nan 0.000 0.447 297 S N 0.110 115.820 115.700 0.017 0.000 2.383 297 S HA -0.159 4.311 4.470 -0.001 0.000 0.227 297 S C 2.185 176.841 174.600 0.093 0.000 1.026 297 S CA 0.810 59.031 58.200 0.034 0.000 0.981 297 S CB -0.289 62.904 63.200 -0.012 0.000 0.818 297 S HN 0.345 nan 8.310 nan 0.000 0.472 298 A N 1.949 124.806 122.820 0.063 0.000 1.930 298 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 298 A C 1.945 179.579 177.584 0.084 0.000 1.175 298 A CA 1.803 53.875 52.037 0.058 0.000 0.627 298 A CB -1.193 17.828 19.000 0.036 0.000 0.815 298 A HN 0.639 nan 8.150 nan 0.000 0.443 299 D N -1.343 119.118 120.400 0.102 0.000 2.097 299 D HA -0.187 4.453 4.640 -0.001 0.000 0.195 299 D C 1.634 178.055 176.300 0.201 0.000 0.989 299 D CA 1.470 55.546 54.000 0.127 0.000 0.827 299 D CB -0.292 40.568 40.800 0.101 0.000 0.966 299 D HN 0.344 nan 8.370 nan 0.000 0.456 300 F N 0.519 120.504 119.950 0.058 0.000 2.134 300 F HA -0.127 4.400 4.527 -0.001 0.000 0.299 300 F C 2.584 178.394 175.800 0.017 0.000 1.097 300 F CA 1.558 59.588 58.000 0.049 0.000 1.264 300 F CB -0.765 38.199 39.000 -0.059 0.000 1.001 300 F HN -0.060 nan 8.300 nan 0.000 0.479 301 S N 0.132 115.864 115.700 0.053 0.000 2.359 301 S HA -0.223 4.247 4.470 -0.001 0.000 0.224 301 S C 2.049 176.594 174.600 -0.093 0.000 1.035 301 S CA 1.589 59.745 58.200 -0.073 0.000 1.018 301 S CB -0.745 62.443 63.200 -0.021 0.000 0.876 301 S HN 0.406 nan 8.310 nan 0.000 0.448 302 L N 1.566 122.793 121.223 0.007 0.000 2.046 302 L HA 0.067 4.407 4.340 -0.001 0.000 0.208 302 L C 1.360 178.291 176.870 0.102 0.000 1.077 302 L CA 1.650 56.517 54.840 0.044 0.000 0.747 302 L CB -1.026 41.101 42.059 0.115 0.000 0.896 302 L HN 0.505 nan 8.230 nan 0.000 0.432 307 N N 0.553 119.204 118.700 -0.081 0.000 2.188 307 N HA 0.029 4.768 4.740 -0.001 0.000 0.184 307 N C 0.735 176.172 175.510 -0.122 0.000 1.018 307 N CA 1.828 54.844 53.050 -0.057 0.000 0.858 307 N CB 0.218 38.685 38.487 -0.033 0.000 0.989 307 N HN 0.552 nan 8.380 nan 0.000 0.426 308 T N -1.197 113.281 114.554 -0.127 0.000 2.894 308 T HA 0.205 4.554 4.350 -0.001 0.000 0.309 308 T C 0.652 175.285 174.700 -0.111 0.000 1.208 308 T CA -0.730 61.297 62.100 -0.122 0.000 1.016 308 T CB 1.450 70.302 68.868 -0.027 0.000 1.192 308 T HN -0.120 nan 8.240 nan 0.000 0.491 309 N N 1.567 120.186 118.700 -0.135 0.000 2.037 309 N HA -0.120 4.620 4.740 -0.001 0.000 0.196 309 N C 1.183 176.733 175.510 0.067 0.000 1.034 309 N CA 2.070 55.063 53.050 -0.094 0.000 0.861 309 N CB -0.298 38.075 38.487 -0.189 0.000 1.039 309 N HN 0.739 nan 8.380 nan 0.000 0.427 310 H N -1.083 117.962 119.070 -0.041 0.000 2.538 310 H HA 0.274 4.829 4.556 -0.001 0.000 0.286 310 H C 0.432 175.739 175.328 -0.036 0.000 1.035 310 H CA -0.489 55.553 56.048 -0.010 0.000 1.169 310 H CB -0.140 29.654 29.762 0.052 0.000 1.417 310 H HN 0.157 nan 8.280 nan 0.000 0.567 311 G N 1.575 110.385 108.800 0.015 0.000 2.305 311 G HA2 0.127 4.087 3.960 -0.001 0.000 0.243 311 G HA3 0.127 4.087 3.960 -0.001 0.000 0.243 311 G C -0.333 174.498 174.900 -0.115 0.000 1.288 311 G CA 0.047 45.088 45.100 -0.099 0.000 0.901 311 G HN 0.516 nan 8.290 nan 0.000 0.516 312 E N 1.469 121.571 120.200 -0.163 0.000 2.478 312 E HA 0.184 4.534 4.350 -0.001 0.000 0.293 312 E C -1.840 174.552 176.600 -0.346 0.000 1.011 312 E CA -0.897 55.358 56.400 -0.241 0.000 0.834 312 E CB 1.229 30.781 29.700 -0.246 0.000 1.226 312 E HN 0.412 nan 8.360 nan 0.000 0.419 313 L N 5.041 126.133 121.223 -0.218 0.000 2.281 313 L HA 0.375 4.714 4.340 -0.001 0.000 0.285 313 L C -0.821 175.920 176.870 -0.214 0.000 1.074 313 L CA -0.108 54.681 54.840 -0.087 0.000 0.817 313 L CB 0.510 42.649 42.059 0.134 0.000 1.168 313 L HN 0.526 nan 8.230 nan 0.000 0.434 314 H N 5.132 124.276 119.070 0.123 0.000 2.525 314 H HA 0.358 4.914 4.556 -0.001 0.000 0.339 314 H C -2.147 173.258 175.328 0.128 0.000 1.109 314 H CA -2.175 53.907 56.048 0.056 0.000 1.352 314 H CB 0.614 30.438 29.762 0.103 0.000 1.461 314 H HN 0.477 nan 8.280 nan 0.000 0.533 315 P HA -0.018 nan 4.420 nan 0.000 0.266 315 P C 0.818 178.282 177.300 0.274 0.000 1.195 315 P CA 0.148 63.367 63.100 0.198 0.000 0.768 315 P CB 0.675 32.472 31.700 0.161 0.000 0.838 316 T N 3.656 118.317 114.554 0.177 0.000 2.746 316 T HA -0.075 4.275 4.350 -0.001 0.000 0.267 316 T C -0.907 173.876 174.700 0.137 0.000 1.039 316 T CA 1.874 64.064 62.100 0.150 0.000 1.142 316 T CB -1.616 67.305 68.868 0.089 0.000 0.866 316 T HN 0.497 nan 8.240 nan 0.000 0.444 317 P HA -0.065 nan 4.420 nan 0.000 0.218 317 P C 0.900 178.275 177.300 0.124 0.000 1.149 317 P CA 0.671 63.831 63.100 0.100 0.000 0.817 317 P CB -0.111 31.645 31.700 0.093 0.000 0.785 318 W N 0.462 121.776 121.300 0.022 0.000 2.379 318 W HA -0.089 4.571 4.660 -0.001 0.000 0.307 318 W C 1.930 178.450 176.519 0.001 0.000 1.200 318 W CA 1.143 58.495 57.345 0.012 0.000 1.297 318 W CB -0.768 28.708 29.460 0.026 0.000 1.140 318 W HN -0.232 nan 8.180 nan 0.000 0.507 319 I N 1.022 121.678 120.570 0.143 0.000 2.163 319 I HA -0.359 3.811 4.170 -0.001 0.000 0.243 319 I C 2.632 178.637 176.117 -0.187 0.000 1.085 319 I CA 1.709 62.961 61.300 -0.080 0.000 1.347 319 I CB -1.197 36.886 38.000 0.139 0.000 1.044 319 I HN 0.111 nan 8.210 nan 0.000 0.408 320 A N 0.935 123.704 122.820 -0.085 0.000 1.940 320 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 320 A C 2.442 179.934 177.584 -0.154 0.000 1.176 320 A CA 1.964 53.945 52.037 -0.093 0.000 0.631 320 A CB -1.446 17.532 19.000 -0.037 0.000 0.814 320 A HN 0.487 nan 8.150 nan 0.000 0.446 321 G N -0.646 108.035 108.800 -0.199 0.000 2.422 321 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.218 321 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.218 321 G C 1.472 176.185 174.900 -0.313 0.000 1.146 321 G CA 1.190 46.154 45.100 -0.227 0.000 0.769 321 G HN 0.330 nan 8.290 nan 0.000 0.547 322 V N 0.645 120.267 119.914 -0.487 0.000 2.343 322 V HA -0.169 3.950 4.120 -0.001 0.000 0.247 322 V C 3.015 178.929 176.094 -0.300 0.000 1.051 322 V CA 1.455 63.468 62.300 -0.478 0.000 1.036 322 V CB -0.404 31.001 31.823 -0.696 0.000 0.654 322 V HN 0.252 nan 8.190 nan 0.000 0.451 323 V N -0.026 119.740 119.914 -0.248 0.000 2.343 323 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 323 V C 2.605 178.612 176.094 -0.146 0.000 1.051 323 V CA 2.056 64.252 62.300 -0.174 0.000 1.036 323 V CB -0.824 30.917 31.823 -0.135 0.000 0.654 323 V HN 0.469 nan 8.190 nan 0.000 0.451 324 R N 0.018 120.434 120.500 -0.141 0.000 2.091 324 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 324 R C 2.072 178.303 176.300 -0.116 0.000 1.136 324 R CA 1.763 57.795 56.100 -0.113 0.000 0.959 324 R CB -0.547 29.693 30.300 -0.100 0.000 0.856 324 R HN 0.510 nan 8.270 nan 0.000 0.437 325 D N 0.611 120.925 120.400 -0.142 0.000 2.221 325 D HA -0.123 4.517 4.640 -0.001 0.000 0.204 325 D C 1.445 177.671 176.300 -0.123 0.000 0.982 325 D CA 1.297 55.218 54.000 -0.132 0.000 0.857 325 D CB -0.102 40.602 40.800 -0.159 0.000 0.934 325 D HN 0.262 nan 8.370 nan 0.000 0.475 326 A N -0.402 122.337 122.820 -0.136 0.000 2.235 326 A HA 0.383 4.703 4.320 -0.001 0.000 0.208 326 A C 1.718 179.243 177.584 -0.099 0.000 1.172 326 A CA 1.042 53.005 52.037 -0.124 0.000 0.786 326 A CB -0.236 18.678 19.000 -0.143 0.000 0.804 326 A HN 0.250 nan 8.150 nan 0.000 0.479 327 G N -1.432 107.314 108.800 -0.090 0.000 2.132 327 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.234 327 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.234 327 G C -0.073 174.784 174.900 -0.072 0.000 0.989 327 G CA 0.247 45.303 45.100 -0.074 0.000 0.676 327 G HN 0.442 nan 8.290 nan 0.000 0.522 328 L N 0.268 121.443 121.223 -0.081 0.000 2.331 328 L HA 0.801 5.140 4.340 -0.001 0.000 0.275 328 L C 0.834 177.662 176.870 -0.071 0.000 1.022 328 L CA -0.720 54.074 54.840 -0.076 0.000 0.812 328 L CB 1.884 43.892 42.059 -0.085 0.000 1.257 328 L HN 0.259 nan 8.230 nan 0.000 0.435 329 A N 2.547 125.329 122.820 -0.063 0.000 2.328 329 A HA 0.576 4.896 4.320 -0.001 0.000 0.284 329 A C -0.369 177.181 177.584 -0.057 0.000 1.160 329 A CA -0.359 51.645 52.037 -0.055 0.000 0.818 329 A CB 0.633 19.604 19.000 -0.048 0.000 1.087 329 A HN 0.414 nan 8.150 nan 0.000 0.504 330 V N 2.916 122.799 119.914 -0.052 0.000 2.394 330 V HA 0.624 4.744 4.120 -0.001 0.000 0.282 330 V C 0.949 177.021 176.094 -0.038 0.000 1.031 330 V CA 0.148 62.419 62.300 -0.049 0.000 0.881 330 V CB 1.255 33.047 31.823 -0.051 0.000 0.982 330 V HN 1.121 nan 8.190 nan 0.000 0.451 331 G N 3.787 112.565 108.800 -0.036 0.000 2.597 331 G HA2 0.828 4.788 3.960 -0.001 0.000 0.317 331 G HA3 0.828 4.788 3.960 -0.001 0.000 0.317 331 G C -0.870 174.021 174.900 -0.016 0.000 1.230 331 G CA -0.488 44.597 45.100 -0.025 0.000 0.996 331 G HN 0.790 nan 8.290 nan 0.000 0.490 332 E N -1.417 118.780 120.200 -0.005 0.000 2.433 332 E HA 0.736 5.085 4.350 -0.001 0.000 0.278 332 E C -1.313 175.297 176.600 0.017 0.000 0.976 332 E CA -1.228 55.177 56.400 0.008 0.000 0.793 332 E CB 2.355 32.063 29.700 0.014 0.000 1.311 332 E HN 0.414 nan 8.360 nan 0.000 0.460 333 R N 0.574 121.092 120.500 0.031 0.000 2.522 333 R HA 0.355 4.695 4.340 -0.001 0.000 0.283 333 R C -1.793 174.540 176.300 0.055 0.000 1.074 333 R CA -0.338 55.785 56.100 0.040 0.000 0.925 333 R CB 2.326 32.652 30.300 0.043 0.000 1.205 333 R HN 0.534 nan 8.270 nan 0.000 0.436 334 S N 4.813 120.544 115.700 0.052 0.000 2.499 334 S HA 0.489 4.959 4.470 -0.001 0.000 0.275 334 S C -0.027 174.618 174.600 0.076 0.000 1.257 334 S CA -0.351 57.886 58.200 0.063 0.000 1.050 334 S CB 0.247 63.475 63.200 0.047 0.000 0.937 334 S HN 0.485 nan 8.310 nan 0.000 0.490 335 I N 3.330 123.965 120.570 0.107 0.000 2.502 335 I HA 0.386 4.556 4.170 -0.001 0.000 0.276 335 I C 1.062 177.261 176.117 0.136 0.000 1.057 335 I CA -0.558 60.809 61.300 0.111 0.000 1.163 335 I CB 0.332 38.399 38.000 0.112 0.000 1.288 335 I HN 0.867 nan 8.210 nan 0.000 0.479 336 G N 6.036 114.892 108.800 0.095 0.000 2.629 336 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.313 336 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.313 336 G C 0.987 175.937 174.900 0.083 0.000 1.217 336 G CA 0.913 46.065 45.100 0.087 0.000 0.994 336 G HN 0.839 nan 8.290 nan 0.000 0.549 337 R N -0.003 120.553 120.500 0.093 0.000 2.313 337 R HA 0.341 4.681 4.340 -0.001 0.000 0.199 337 R C 0.328 176.554 176.300 -0.124 0.000 0.958 337 R CA 0.426 56.515 56.100 -0.018 0.000 1.047 337 R CB -0.065 30.191 30.300 -0.074 0.000 0.955 337 R HN 0.440 nan 8.270 nan 0.000 0.481 338 Y N 0.478 120.766 120.300 -0.019 0.000 2.457 338 Y HA 0.352 4.902 4.550 -0.001 0.000 0.333 338 Y C 0.151 176.058 175.900 0.013 0.000 1.119 338 Y CA -0.615 57.479 58.100 -0.009 0.000 1.143 338 Y CB 2.252 40.718 38.460 0.009 0.000 1.230 338 Y HN -0.159 nan 8.280 nan 0.000 0.469 339 T N 3.866 118.515 114.554 0.158 0.000 2.807 339 T HA 0.385 4.735 4.350 -0.001 0.000 0.279 339 T C -1.366 173.415 174.700 0.135 0.000 0.993 339 T CA -0.568 61.601 62.100 0.116 0.000 0.970 339 T CB 0.911 69.821 68.868 0.069 0.000 0.950 339 T HN 0.330 nan 8.240 nan 0.000 0.441 340 L N 4.957 126.241 121.223 0.101 0.000 2.265 340 L HA 0.552 4.892 4.340 -0.001 0.000 0.289 340 L C -1.093 175.802 176.870 0.043 0.000 1.033 340 L CA -0.365 54.520 54.840 0.074 0.000 0.814 340 L CB 0.164 42.264 42.059 0.069 0.000 1.203 340 L HN 0.573 nan 8.230 nan 0.000 0.423 341 L N 6.308 127.549 121.223 0.031 0.000 2.307 341 L HA 0.498 4.837 4.340 -0.001 0.000 0.282 341 L C -0.733 176.126 176.870 -0.019 0.000 1.051 341 L CA -0.499 54.344 54.840 0.006 0.000 0.804 341 L CB 1.490 43.551 42.059 0.005 0.000 1.197 341 L HN 0.526 nan 8.230 nan 0.000 0.431 342 I N 2.326 122.876 120.570 -0.034 0.000 2.420 342 I HA 0.357 4.526 4.170 -0.001 0.000 0.282 342 I C 0.497 176.574 176.117 -0.066 0.000 1.019 342 I CA 0.008 61.272 61.300 -0.059 0.000 1.130 342 I CB 1.724 39.685 38.000 -0.064 0.000 1.262 342 I HN 0.553 nan 8.210 nan 0.000 0.454 343 G N 5.344 114.098 108.800 -0.077 0.000 2.327 343 G HA2 0.567 4.527 3.960 -0.001 0.000 0.302 343 G HA3 0.567 4.527 3.960 -0.001 0.000 0.302 343 G C -0.607 174.242 174.900 -0.086 0.000 1.113 343 G CA -0.367 44.684 45.100 -0.080 0.000 0.921 343 G HN 0.556 nan 8.290 nan 0.000 0.425 344 Q N 1.496 121.249 119.800 -0.078 0.000 2.307 344 Q HA 0.356 4.695 4.340 -0.001 0.000 0.262 344 Q C 0.044 176.001 176.000 -0.071 0.000 0.961 344 Q CA -0.637 55.119 55.803 -0.079 0.000 0.882 344 Q CB 2.492 31.187 28.738 -0.072 0.000 1.264 344 Q HN 0.588 nan 8.270 nan 0.000 0.446 345 R N 1.590 122.047 120.500 -0.071 0.000 2.265 345 R HA 0.244 4.584 4.340 -0.001 0.000 0.314 345 R C -0.233 176.035 176.300 -0.054 0.000 1.053 345 R CA -0.109 55.953 56.100 -0.062 0.000 0.931 345 R CB 1.057 31.319 30.300 -0.062 0.000 1.024 345 R HN 0.656 nan 8.270 nan 0.000 0.457 346 S N 1.727 117.399 115.700 -0.047 0.000 2.568 346 S HA -0.028 4.442 4.470 -0.001 0.000 0.282 346 S C 1.083 175.661 174.600 -0.037 0.000 1.338 346 S CA -0.034 58.142 58.200 -0.040 0.000 1.045 346 S CB 0.821 64.000 63.200 -0.036 0.000 0.873 346 S HN 0.744 nan 8.310 nan 0.000 0.516 347 S N 3.009 118.690 115.700 -0.033 0.000 2.528 347 S HA 0.508 4.978 4.470 -0.001 0.000 0.219 347 S C 1.000 175.586 174.600 -0.024 0.000 0.985 347 S CA 0.088 58.271 58.200 -0.028 0.000 0.914 347 S CB -0.402 62.782 63.200 -0.027 0.000 0.776 347 S HN 1.540 nan 8.310 nan 0.000 0.526 348 G N 0.000 108.786 108.800 -0.023 0.000 5.446 348 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 348 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 348 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 348 G HN 0.000 nan 8.290 nan 0.000 0.925