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 3h6i_1_M DATA FIRST_RESID 7 DATA SEQUENCE ISPEQAMRER SELARKGIAR AKSVVALAYA GGVLFVAENP SRSLQKISEL DATA SEQUENCE YDRVGFAAAG KFNEFDNLRR GGIQFADTRG YAYDRRDVTG RQLANVYAQT DATA SEQUENCE LGTIFTEQAK PYEVELCVAE VAHYGETKRP ELYRITYDGS IADEPHFVVM DATA SEQUENCE GGTTEPIANA LKESYAENAS LTDALRIAVA ALRAGXXXXX XXXXXXXGVA DATA SEQUENCE SLEVAVLDAN RPRRAFRRIT GSALQALL 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.115 176.117 -0.003 0.000 1.063 7 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 7 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 8 S N 9.206 124.905 115.700 -0.001 0.000 2.571 8 S HA 0.273 4.743 4.470 -0.000 0.000 0.297 8 S C -1.387 173.216 174.600 0.005 0.000 1.234 8 S CA -0.378 57.824 58.200 0.003 0.000 1.120 8 S CB 0.600 63.803 63.200 0.005 0.000 0.923 8 S HN 0.632 nan 8.310 nan 0.000 0.504 9 P HA -0.073 nan 4.420 nan 0.000 0.217 9 P C 1.151 178.468 177.300 0.027 0.000 1.151 9 P CA 0.897 64.007 63.100 0.016 0.000 0.828 9 P CB 0.132 31.843 31.700 0.020 0.000 0.788 10 E N 0.178 120.394 120.200 0.028 0.000 2.106 10 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 10 E C 2.201 178.823 176.600 0.037 0.000 0.984 10 E CA 0.940 57.362 56.400 0.036 0.000 0.806 10 E CB -0.367 29.351 29.700 0.030 0.000 0.750 10 E HN 0.428 nan 8.360 nan 0.000 0.458 11 Q N 0.239 120.053 119.800 0.024 0.000 2.020 11 Q HA -0.068 4.272 4.340 -0.000 0.000 0.198 11 Q C 2.168 178.177 176.000 0.015 0.000 0.974 11 Q CA 1.225 57.039 55.803 0.019 0.000 0.829 11 Q CB -0.073 28.671 28.738 0.011 0.000 0.894 11 Q HN 0.198 nan 8.270 nan 0.000 0.433 12 A N 0.875 123.695 122.820 0.000 0.000 1.948 12 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 12 A C 2.042 179.610 177.584 -0.027 0.000 1.177 12 A CA 1.646 53.668 52.037 -0.025 0.000 0.636 12 A CB -0.623 18.353 19.000 -0.040 0.000 0.815 12 A HN 0.493 nan 8.150 nan 0.000 0.449 13 M N -1.755 117.857 119.600 0.020 0.000 2.296 13 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 13 M C 2.354 178.758 176.300 0.172 0.000 1.064 13 M CA 1.187 56.545 55.300 0.097 0.000 1.109 13 M CB -0.205 32.488 32.600 0.156 0.000 1.396 13 M HN 0.478 nan 8.290 nan 0.000 0.430 14 R N -0.084 120.481 120.500 0.107 0.000 2.100 14 R HA -0.078 4.262 4.340 -0.000 0.000 0.220 14 R C 1.737 178.087 176.300 0.082 0.000 1.091 14 R CA 1.066 57.231 56.100 0.107 0.000 0.986 14 R CB 0.096 30.438 30.300 0.070 0.000 0.888 14 R HN 0.426 nan 8.270 nan 0.000 0.444 15 E N -0.164 120.062 120.200 0.042 0.000 2.106 15 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 15 E C 2.080 178.682 176.600 0.004 0.000 0.984 15 E CA 0.910 57.319 56.400 0.015 0.000 0.806 15 E CB 0.118 29.816 29.700 -0.004 0.000 0.750 15 E HN 0.270 nan 8.360 nan 0.000 0.458 16 R N 0.312 120.807 120.500 -0.008 0.000 2.092 16 R HA -0.022 4.318 4.340 -0.000 0.000 0.231 16 R C 2.544 178.910 176.300 0.109 0.000 1.119 16 R CA 1.118 57.190 56.100 -0.047 0.000 0.970 16 R CB -0.114 29.994 30.300 -0.320 0.000 0.864 16 R HN -0.026 nan 8.270 nan 0.000 0.440 17 S N 0.991 116.847 115.700 0.259 0.000 2.368 17 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 17 S C 1.687 176.248 174.600 -0.065 0.000 1.030 17 S CA 1.340 59.688 58.200 0.246 0.000 0.999 17 S CB -0.093 63.320 63.200 0.355 0.000 0.844 17 S HN 0.383 nan 8.310 nan 0.000 0.459 18 E N 0.808 121.006 120.200 -0.004 0.000 2.072 18 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 18 E C 2.132 178.689 176.600 -0.072 0.000 0.985 18 E CA 0.655 57.035 56.400 -0.034 0.000 0.801 18 E CB -0.241 29.459 29.700 0.001 0.000 0.750 18 E HN 0.368 nan 8.360 nan 0.000 0.452 19 L N 0.689 121.875 121.223 -0.062 0.000 2.042 19 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 19 L C 2.345 179.158 176.870 -0.096 0.000 1.076 19 L CA 1.453 56.259 54.840 -0.057 0.000 0.749 19 L CB -0.193 41.845 42.059 -0.036 0.000 0.893 19 L HN 0.108 nan 8.230 nan 0.000 0.432 20 A N -0.256 122.451 122.820 -0.189 0.000 1.872 20 A HA -0.230 4.090 4.320 -0.000 0.000 0.214 20 A C 2.422 179.810 177.584 -0.327 0.000 1.187 20 A CA 1.524 53.382 52.037 -0.300 0.000 0.614 20 A CB -0.657 17.975 19.000 -0.612 0.000 0.826 20 A HN 0.474 nan 8.150 nan 0.000 0.442 21 R N 0.042 120.295 120.500 -0.412 0.000 2.091 21 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 21 R C 2.027 178.285 176.300 -0.071 0.000 1.136 21 R CA 2.002 57.989 56.100 -0.190 0.000 0.959 21 R CB -0.248 29.989 30.300 -0.105 0.000 0.856 21 R HN 0.519 nan 8.270 nan 0.000 0.437 22 K N -0.983 119.378 120.400 -0.066 0.000 2.097 22 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 22 K C 2.014 178.606 176.600 -0.015 0.000 1.050 22 K CA 1.226 57.497 56.287 -0.027 0.000 0.938 22 K CB -0.178 32.308 32.500 -0.024 0.000 0.718 22 K HN 0.366 nan 8.250 nan 0.000 0.442 23 G N 1.129 109.915 108.800 -0.022 0.000 2.408 23 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 23 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 23 G C 1.467 176.381 174.900 0.024 0.000 1.150 23 G CA 0.501 45.602 45.100 0.001 0.000 0.776 23 G HN 0.123 nan 8.290 nan 0.000 0.542 24 I N 1.246 121.828 120.570 0.021 0.000 2.286 24 I HA -0.052 4.118 4.170 -0.000 0.000 0.245 24 I C 3.196 179.338 176.117 0.042 0.000 1.104 24 I CA 0.842 62.171 61.300 0.049 0.000 1.397 24 I CB -0.114 37.924 38.000 0.065 0.000 1.072 24 I HN 0.204 nan 8.210 nan 0.000 0.417 25 A N 0.597 123.434 122.820 0.028 0.000 2.019 25 A HA -0.205 4.114 4.320 -0.000 0.000 0.219 25 A C 2.426 180.025 177.584 0.026 0.000 1.164 25 A CA 1.412 53.464 52.037 0.026 0.000 0.644 25 A CB -0.584 18.427 19.000 0.019 0.000 0.805 25 A HN 0.342 nan 8.150 nan 0.000 0.449 26 R N -0.638 119.877 120.500 0.025 0.000 2.193 26 R HA 0.187 4.527 4.340 -0.000 0.000 0.213 26 R C 0.941 177.262 176.300 0.036 0.000 1.055 26 R CA 0.655 56.770 56.100 0.025 0.000 0.995 26 R CB -0.198 30.114 30.300 0.020 0.000 0.893 26 R HN 0.488 nan 8.270 nan 0.000 0.459 27 A N 1.298 124.148 122.820 0.049 0.000 2.271 27 A HA 0.291 4.611 4.320 -0.000 0.000 0.288 27 A C -0.400 177.219 177.584 0.059 0.000 1.094 27 A CA -0.565 51.513 52.037 0.068 0.000 0.828 27 A CB 0.502 19.563 19.000 0.103 0.000 1.091 27 A HN 0.066 nan 8.150 nan 0.000 0.493 28 K N 0.632 121.072 120.400 0.067 0.000 2.286 28 K HA 0.242 4.562 4.320 -0.000 0.000 0.256 28 K C 0.147 176.772 176.600 0.042 0.000 0.999 28 K CA 0.218 56.537 56.287 0.052 0.000 0.908 28 K CB 0.441 32.977 32.500 0.060 0.000 0.981 28 K HN 0.633 nan 8.250 nan 0.000 0.500 29 S N 0.217 115.935 115.700 0.030 0.000 2.617 29 S HA 0.490 4.960 4.470 -0.000 0.000 0.283 29 S C -0.357 174.254 174.600 0.017 0.000 1.189 29 S CA -0.887 57.326 58.200 0.021 0.000 1.036 29 S CB 1.369 64.580 63.200 0.018 0.000 1.014 29 S HN 0.279 nan 8.310 nan 0.000 0.522 30 V N 2.058 121.977 119.914 0.009 0.000 2.789 30 V HA 0.623 4.743 4.120 -0.000 0.000 0.311 30 V C -0.750 175.368 176.094 0.040 0.000 1.073 30 V CA -0.687 61.623 62.300 0.017 0.000 0.921 30 V CB 1.954 33.761 31.823 -0.026 0.000 1.009 30 V HN 0.623 nan 8.190 nan 0.000 0.426 31 V N 2.478 122.433 119.914 0.069 0.000 2.709 31 V HA 0.899 5.019 4.120 -0.000 0.000 0.308 31 V C -0.148 176.019 176.094 0.122 0.000 1.062 31 V CA -0.334 62.012 62.300 0.077 0.000 0.901 31 V CB 2.050 33.892 31.823 0.032 0.000 1.003 31 V HN 1.117 nan 8.190 nan 0.000 0.425 32 A N 5.862 128.750 122.820 0.113 0.000 2.343 32 A HA 0.966 5.286 4.320 -0.000 0.000 0.308 32 A C -1.260 176.337 177.584 0.022 0.000 1.092 32 A CA -0.432 51.630 52.037 0.041 0.000 0.751 32 A CB 1.227 20.294 19.000 0.113 0.000 1.203 32 A HN 1.102 nan 8.150 nan 0.000 0.452 33 L N -0.157 121.056 121.223 -0.017 0.000 2.424 33 L HA 0.979 5.319 4.340 -0.000 0.000 0.258 33 L C -0.047 176.912 176.870 0.147 0.000 0.995 33 L CA -0.949 53.956 54.840 0.108 0.000 0.821 33 L CB 1.420 43.609 42.059 0.217 0.000 1.383 33 L HN 0.819 nan 8.230 nan 0.000 0.410 34 A N 1.343 124.306 122.820 0.238 0.000 2.366 34 A HA 0.682 5.002 4.320 -0.000 0.000 0.272 34 A C -0.731 177.074 177.584 0.368 0.000 1.135 34 A CA -0.024 52.163 52.037 0.251 0.000 0.804 34 A CB -0.172 18.959 19.000 0.218 0.000 1.064 34 A HN 1.037 nan 8.150 nan 0.000 0.499 35 Y N -0.656 119.688 120.300 0.074 0.000 2.944 35 Y HA 0.695 5.245 4.550 -0.000 0.000 0.312 35 Y C 1.126 177.033 175.900 0.010 0.000 1.417 35 Y CA -0.327 57.788 58.100 0.026 0.000 1.105 35 Y CB 0.729 39.189 38.460 -0.001 0.000 1.364 35 Y HN 0.595 nan 8.280 nan 0.000 0.540 36 A N 0.648 123.404 122.820 -0.105 0.000 1.855 36 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 36 A C 1.892 179.214 177.584 -0.436 0.000 1.191 36 A CA 1.717 53.639 52.037 -0.192 0.000 0.613 36 A CB -1.682 17.308 19.000 -0.017 0.000 0.829 36 A HN 1.151 nan 8.150 nan 0.000 0.442 37 G N -2.149 106.130 108.800 -0.867 0.000 3.088 37 G HA2 0.445 4.405 3.960 -0.000 0.000 0.212 37 G HA3 0.445 4.405 3.960 -0.000 0.000 0.212 37 G C 0.708 175.162 174.900 -0.743 0.000 1.173 37 G CA 0.829 45.531 45.100 -0.663 0.000 0.779 37 G HN 1.422 nan 8.290 nan 0.000 0.540 38 G N -1.368 106.842 108.800 -0.982 0.000 2.350 38 G HA2 0.176 4.136 3.960 -0.000 0.000 0.085 38 G HA3 0.176 4.136 3.960 -0.000 0.000 0.085 38 G C -1.357 173.404 174.900 -0.232 0.000 1.159 38 G CA 0.028 44.867 45.100 -0.435 0.000 1.146 38 G HN 0.593 nan 8.290 nan 0.000 0.449 39 V N 0.818 120.733 119.914 0.001 0.000 2.769 39 V HA 0.798 4.918 4.120 -0.000 0.000 0.312 39 V C -0.783 175.328 176.094 0.028 0.000 1.061 39 V CA -0.590 61.708 62.300 -0.003 0.000 0.931 39 V CB 1.691 33.381 31.823 -0.223 0.000 1.010 39 V HN 1.021 nan 8.190 nan 0.000 0.433 40 L N 4.009 125.175 121.223 -0.095 0.000 2.362 40 L HA 0.751 5.091 4.340 -0.000 0.000 0.275 40 L C -1.516 175.189 176.870 -0.274 0.000 0.998 40 L CA 0.115 54.862 54.840 -0.154 0.000 0.820 40 L CB 1.485 43.437 42.059 -0.180 0.000 1.270 40 L HN 0.458 nan 8.230 nan 0.000 0.415 41 F N 4.616 124.595 119.950 0.048 0.000 2.482 41 F HA 0.727 5.254 4.527 -0.000 0.000 0.331 41 F C -0.366 175.446 175.800 0.019 0.000 1.115 41 F CA -0.779 57.251 58.000 0.050 0.000 0.955 41 F CB 2.138 41.194 39.000 0.093 0.000 1.136 41 F HN 0.126 nan 8.300 nan 0.000 0.452 42 V N 2.685 122.721 119.914 0.204 0.000 2.569 42 V HA 0.863 4.983 4.120 -0.000 0.000 0.301 42 V C -0.654 175.496 176.094 0.093 0.000 1.044 42 V CA -0.832 61.533 62.300 0.108 0.000 0.874 42 V CB 1.491 33.342 31.823 0.046 0.000 1.002 42 V HN 0.926 nan 8.190 nan 0.000 0.424 43 A N 3.278 126.144 122.820 0.077 0.000 2.435 43 A HA 0.797 5.117 4.320 -0.000 0.000 0.304 43 A C -0.529 177.084 177.584 0.048 0.000 1.064 43 A CA -0.714 51.356 52.037 0.056 0.000 0.727 43 A CB 1.318 20.349 19.000 0.051 0.000 1.284 43 A HN 0.794 nan 8.150 nan 0.000 0.415 44 E N 1.467 121.692 120.200 0.041 0.000 2.104 44 E HA 0.221 4.571 4.350 -0.000 0.000 0.278 44 E C -0.951 175.679 176.600 0.049 0.000 1.127 44 E CA -0.022 56.400 56.400 0.037 0.000 0.897 44 E CB 0.423 30.141 29.700 0.031 0.000 1.043 44 E HN 0.428 nan 8.360 nan 0.000 0.410 45 N N 4.263 122.992 118.700 0.048 0.000 2.594 45 N HA 0.146 4.886 4.740 -0.000 0.000 0.280 45 N C -2.220 173.312 175.510 0.036 0.000 1.156 45 N CA -1.828 51.254 53.050 0.054 0.000 0.831 45 N CB 1.352 39.885 38.487 0.076 0.000 1.379 45 N HN 0.131 nan 8.380 nan 0.000 0.536 46 P HA -0.035 nan 4.420 nan 0.000 0.222 46 P C 0.387 177.689 177.300 0.004 0.000 1.153 46 P CA 0.392 63.499 63.100 0.012 0.000 0.798 46 P CB 0.386 32.090 31.700 0.006 0.000 0.796 47 S N 0.536 116.235 115.700 -0.002 0.000 2.564 47 S HA 0.095 4.565 4.470 -0.000 0.000 0.278 47 S C 1.489 176.088 174.600 -0.002 0.000 1.333 47 S CA -0.558 57.630 58.200 -0.019 0.000 1.048 47 S CB 0.483 63.649 63.200 -0.057 0.000 0.900 47 S HN 0.145 nan 8.310 nan 0.000 0.505 48 R N 1.815 122.310 120.500 -0.008 0.000 2.265 48 R HA 0.148 4.488 4.340 -0.000 0.000 0.194 48 R C 1.399 177.706 176.300 0.011 0.000 0.931 48 R CA 0.844 56.948 56.100 0.007 0.000 1.032 48 R CB -0.223 30.079 30.300 0.003 0.000 0.980 48 R HN 0.615 nan 8.270 nan 0.000 0.497 49 S N 0.386 116.078 115.700 -0.013 0.000 2.619 49 S HA 0.255 4.725 4.470 -0.000 0.000 0.238 49 S C 0.692 175.278 174.600 -0.024 0.000 1.068 49 S CA -0.605 57.589 58.200 -0.010 0.000 0.926 49 S CB 0.169 63.352 63.200 -0.028 0.000 0.864 49 S HN 0.088 nan 8.310 nan 0.000 0.493 50 L N 3.020 124.179 121.223 -0.107 0.000 2.328 50 L HA 0.412 4.752 4.340 -0.000 0.000 0.280 50 L C -0.301 176.622 176.870 0.089 0.000 1.111 50 L CA -0.281 54.418 54.840 -0.236 0.000 0.909 50 L CB 0.398 42.040 42.059 -0.695 0.000 1.277 50 L HN 0.220 nan 8.230 nan 0.000 0.433 51 Q N 2.323 122.304 119.800 0.303 0.000 2.288 51 Q HA 0.174 4.514 4.340 -0.000 0.000 0.254 51 Q C 0.392 176.703 176.000 0.519 0.000 0.932 51 Q CA -0.064 55.945 55.803 0.344 0.000 0.902 51 Q CB 1.694 30.584 28.738 0.254 0.000 1.203 51 Q HN 0.442 nan 8.270 nan 0.000 0.415 52 K N 1.502 122.113 120.400 0.351 0.000 2.360 52 K HA 0.265 4.585 4.320 -0.000 0.000 0.196 52 K C 0.025 176.653 176.600 0.045 0.000 1.049 52 K CA 0.324 56.737 56.287 0.210 0.000 1.049 52 K CB 0.752 33.293 32.500 0.068 0.000 0.881 52 K HN 0.472 nan 8.250 nan 0.000 0.542 53 I N 0.336 120.974 120.570 0.113 0.000 2.569 53 I HA 0.231 4.401 4.170 -0.000 0.000 0.296 53 I C -0.511 175.691 176.117 0.142 0.000 1.028 53 I CA -0.718 60.606 61.300 0.039 0.000 1.082 53 I CB 2.156 40.185 38.000 0.047 0.000 1.264 53 I HN -0.151 nan 8.210 nan 0.000 0.429 54 S N 3.529 119.224 115.700 -0.009 0.000 2.567 54 S HA 0.249 4.719 4.470 -0.000 0.000 0.270 54 S C -1.280 172.801 174.600 -0.864 0.000 1.152 54 S CA -0.738 57.230 58.200 -0.386 0.000 0.835 54 S CB 1.635 64.730 63.200 -0.175 0.000 1.115 54 S HN 0.678 nan 8.310 nan 0.000 0.459 55 E N 2.180 121.567 120.200 -1.353 0.000 2.373 55 E HA 0.319 4.668 4.350 -0.000 0.000 0.267 55 E C 0.161 176.589 176.600 -0.286 0.000 1.032 55 E CA -0.171 55.708 56.400 -0.869 0.000 0.889 55 E CB 0.557 29.887 29.700 -0.617 0.000 0.984 55 E HN 0.634 nan 8.360 nan 0.000 0.425 56 L N 3.456 124.648 121.223 -0.052 0.000 2.541 56 L HA 0.246 4.586 4.340 -0.000 0.000 0.187 56 L C 0.150 177.134 176.870 0.190 0.000 1.098 56 L CA 0.006 54.886 54.840 0.065 0.000 0.846 56 L CB 0.308 42.464 42.059 0.163 0.000 1.151 56 L HN 0.591 nan 8.230 nan 0.000 0.492 57 Y N -0.706 119.619 120.300 0.041 0.000 2.974 57 Y HA 0.165 4.715 4.550 -0.000 0.000 0.310 57 Y C 0.405 176.350 175.900 0.074 0.000 1.551 57 Y CA -0.948 57.185 58.100 0.056 0.000 1.084 57 Y CB 0.696 39.201 38.460 0.074 0.000 1.446 57 Y HN -0.076 nan 8.280 nan 0.000 0.472 58 D N 0.006 120.343 120.400 -0.105 0.000 2.104 58 D HA -0.111 4.529 4.640 -0.000 0.000 0.194 58 D C 1.282 177.617 176.300 0.058 0.000 0.994 58 D CA 1.615 55.579 54.000 -0.059 0.000 0.830 58 D CB 0.154 40.907 40.800 -0.078 0.000 0.959 58 D HN 0.287 nan 8.370 nan 0.000 0.452 59 R N -0.049 120.501 120.500 0.083 0.000 2.397 59 R HA 0.252 4.592 4.340 -0.000 0.000 0.241 59 R C -0.152 176.246 176.300 0.164 0.000 0.914 59 R CA -0.130 56.005 56.100 0.058 0.000 1.071 59 R CB 0.401 30.625 30.300 -0.127 0.000 1.116 59 R HN 0.060 nan 8.270 nan 0.000 0.524 60 V N 0.537 120.586 119.914 0.225 0.000 2.435 60 V HA 0.702 4.822 4.120 -0.000 0.000 0.290 60 V C 0.577 176.852 176.094 0.302 0.000 1.030 60 V CA -0.868 61.594 62.300 0.270 0.000 0.881 60 V CB 1.717 33.696 31.823 0.260 0.000 0.983 60 V HN 0.260 nan 8.190 nan 0.000 0.445 61 G N 2.498 111.535 108.800 0.395 0.000 2.511 61 G HA2 0.749 4.709 3.960 -0.000 0.000 0.318 61 G HA3 0.749 4.709 3.960 -0.000 0.000 0.318 61 G C -1.769 173.329 174.900 0.330 0.000 1.210 61 G CA -0.526 44.819 45.100 0.409 0.000 0.969 61 G HN 0.523 nan 8.290 nan 0.000 0.484 62 F N 0.324 120.187 119.950 -0.146 0.000 2.565 62 F HA 0.760 5.287 4.527 0.000 0.000 0.313 62 F C -0.354 175.166 175.800 -0.466 0.000 1.091 62 F CA -0.710 57.177 58.000 -0.189 0.000 0.915 62 F CB 2.318 41.248 39.000 -0.116 0.000 1.208 62 F HN 0.792 nan 8.300 nan 0.000 0.453 63 A N 3.668 125.920 122.820 -0.946 0.000 2.517 63 A HA 0.932 5.252 4.320 -0.000 0.000 0.297 63 A C -1.848 175.140 177.584 -0.994 0.000 1.050 63 A CA -0.062 51.509 52.037 -0.778 0.000 0.694 63 A CB 1.163 19.910 19.000 -0.422 0.000 1.277 63 A HN 1.613 nan 8.150 nan 0.000 0.400 64 A N 0.501 122.781 122.820 -0.901 0.000 2.566 64 A HA 1.036 5.356 4.320 -0.000 0.000 0.292 64 A C -0.422 176.685 177.584 -0.796 0.000 1.112 64 A CA -0.116 51.367 52.037 -0.924 0.000 0.707 64 A CB 1.513 19.819 19.000 -1.158 0.000 1.302 64 A HN 2.597 nan 8.150 nan 0.000 0.409 65 A N -0.407 122.113 122.820 -0.501 0.000 2.449 65 A HA 0.981 5.301 4.320 -0.000 0.000 0.302 65 A C 0.229 177.834 177.584 0.035 0.000 1.048 65 A CA 0.279 52.197 52.037 -0.198 0.000 0.708 65 A CB 1.188 20.138 19.000 -0.084 0.000 1.274 65 A HN 2.836 nan 8.150 nan 0.000 0.410 66 G N 0.697 109.652 108.800 0.259 0.000 2.247 66 G HA2 0.157 4.117 3.960 -0.000 0.000 0.229 66 G HA3 0.157 4.117 3.960 -0.000 0.000 0.229 66 G C -0.720 174.395 174.900 0.358 0.000 1.345 66 G CA -0.433 44.841 45.100 0.290 0.000 1.100 66 G HN 0.802 nan 8.290 nan 0.000 0.473 67 K N 0.590 121.100 120.400 0.183 0.000 2.349 67 K HA 0.428 4.748 4.320 -0.000 0.000 0.289 67 K C 1.224 177.636 176.600 -0.313 0.000 1.064 67 K CA -0.330 55.953 56.287 -0.006 0.000 0.947 67 K CB 0.272 32.728 32.500 -0.074 0.000 1.007 67 K HN 0.415 nan 8.250 nan 0.000 0.478 68 F N 5.143 124.727 119.950 -0.608 0.000 2.027 68 F HA -0.392 4.135 4.527 -0.000 0.000 0.297 68 F C 1.718 176.994 175.800 -0.872 0.000 1.129 68 F CA 2.726 60.028 58.000 -1.164 0.000 1.195 68 F CB -0.436 38.224 39.000 -0.566 0.000 0.960 68 F HN 0.836 nan 8.300 nan 0.000 0.485 69 N N -0.569 117.902 118.700 -0.380 0.000 2.184 69 N HA -0.258 4.482 4.740 -0.000 0.000 0.190 69 N C 1.482 176.722 175.510 -0.449 0.000 1.011 69 N CA 1.971 54.815 53.050 -0.343 0.000 0.867 69 N CB -0.680 37.728 38.487 -0.132 0.000 0.993 69 N HN 0.579 nan 8.380 nan 0.000 0.433 70 E N -0.269 119.618 120.200 -0.521 0.000 2.076 70 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 70 E C 1.589 178.045 176.600 -0.241 0.000 0.979 70 E CA 1.144 57.171 56.400 -0.622 0.000 0.807 70 E CB -0.189 28.938 29.700 -0.955 0.000 0.761 70 E HN 0.692 nan 8.360 nan 0.000 0.454 71 F N 0.767 120.605 119.950 -0.186 0.000 2.456 71 F HA 0.124 4.651 4.527 -0.000 0.000 0.298 71 F C 1.588 177.326 175.800 -0.104 0.000 1.104 71 F CA 0.707 58.687 58.000 -0.034 0.000 1.435 71 F CB -0.470 38.554 39.000 0.039 0.000 1.078 71 F HN -0.143 nan 8.300 nan 0.000 0.546 72 D N 0.813 120.986 120.400 -0.378 0.000 2.149 72 D HA -0.197 4.443 4.640 -0.000 0.000 0.201 72 D C 1.984 178.161 176.300 -0.206 0.000 0.972 72 D CA 1.341 55.085 54.000 -0.426 0.000 0.835 72 D CB -0.304 39.893 40.800 -1.005 0.000 0.966 72 D HN 0.242 nan 8.370 nan 0.000 0.476 73 N N -0.521 118.089 118.700 -0.150 0.000 2.149 73 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 73 N C 1.716 177.273 175.510 0.080 0.000 1.019 73 N CA 1.010 54.053 53.050 -0.011 0.000 0.857 73 N CB -0.139 38.382 38.487 0.057 0.000 0.997 73 N HN 0.242 nan 8.380 nan 0.000 0.426 74 L N -0.320 120.998 121.223 0.158 0.000 2.156 74 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 74 L C 2.581 179.542 176.870 0.153 0.000 1.095 74 L CA 0.558 55.556 54.840 0.264 0.000 0.770 74 L CB -0.347 41.904 42.059 0.318 0.000 0.914 74 L HN 0.229 nan 8.230 nan 0.000 0.439 75 R N 0.599 120.992 120.500 -0.178 0.000 2.075 75 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 75 R C 2.442 178.582 176.300 -0.267 0.000 1.126 75 R CA 1.273 56.986 56.100 -0.644 0.000 0.963 75 R CB -0.011 29.829 30.300 -0.767 0.000 0.858 75 R HN 0.268 nan 8.270 nan 0.000 0.435 76 R N -0.681 119.736 120.500 -0.138 0.000 2.075 76 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 76 R C 2.365 178.656 176.300 -0.015 0.000 1.126 76 R CA 1.330 57.390 56.100 -0.068 0.000 0.963 76 R CB -0.467 29.805 30.300 -0.046 0.000 0.858 76 R HN 0.372 nan 8.270 nan 0.000 0.435 77 G N 0.060 108.874 108.800 0.024 0.000 2.408 77 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 77 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 77 G C 1.453 176.371 174.900 0.031 0.000 1.150 77 G CA 0.788 45.916 45.100 0.048 0.000 0.776 77 G HN 0.453 nan 8.290 nan 0.000 0.542 78 G N 0.865 109.674 108.800 0.015 0.000 2.403 78 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.216 78 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.216 78 G C 1.746 176.666 174.900 0.034 0.000 1.154 78 G CA 0.598 45.657 45.100 -0.069 0.000 0.784 78 G HN 0.429 nan 8.290 nan 0.000 0.538 79 I N 0.188 120.764 120.570 0.010 0.000 2.226 79 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 79 I C 2.822 178.967 176.117 0.047 0.000 1.100 79 I CA 1.410 62.728 61.300 0.029 0.000 1.374 79 I CB -0.118 37.872 38.000 -0.017 0.000 1.057 79 I HN 0.199 nan 8.210 nan 0.000 0.413 80 Q N 0.881 120.704 119.800 0.039 0.000 2.061 80 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 80 Q C 2.088 178.110 176.000 0.037 0.000 0.984 80 Q CA 2.058 57.881 55.803 0.034 0.000 0.846 80 Q CB -0.469 28.291 28.738 0.037 0.000 0.902 80 Q HN 0.474 nan 8.270 nan 0.000 0.421 81 F N 0.164 120.073 119.950 -0.069 0.000 2.102 81 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 81 F C 1.959 177.702 175.800 -0.096 0.000 1.105 81 F CA 1.689 59.636 58.000 -0.088 0.000 1.239 81 F CB -0.744 38.167 39.000 -0.149 0.000 0.991 81 F HN 0.157 nan 8.300 nan 0.000 0.474 82 A N 0.003 122.778 122.820 -0.075 0.000 1.902 82 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 82 A C 1.939 179.347 177.584 -0.294 0.000 1.181 82 A CA 2.054 53.934 52.037 -0.261 0.000 0.623 82 A CB -1.039 17.896 19.000 -0.108 0.000 0.818 82 A HN 0.465 nan 8.150 nan 0.000 0.443 83 D N -0.748 119.632 120.400 -0.033 0.000 2.144 83 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 83 D C 2.006 178.316 176.300 0.018 0.000 0.978 83 D CA 1.747 55.803 54.000 0.093 0.000 0.833 83 D CB -0.609 40.245 40.800 0.091 0.000 0.961 83 D HN 0.393 nan 8.370 nan 0.000 0.470 84 T N 0.919 115.421 114.554 -0.087 0.000 2.777 84 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 84 T C 1.936 176.572 174.700 -0.106 0.000 1.040 84 T CA 0.702 62.755 62.100 -0.079 0.000 1.141 84 T CB 0.186 68.982 68.868 -0.121 0.000 0.868 84 T HN 0.016 nan 8.240 nan 0.000 0.444 85 R N 0.781 121.099 120.500 -0.304 0.000 2.075 85 R HA 0.051 4.391 4.340 -0.000 0.000 0.232 85 R C 2.829 179.112 176.300 -0.028 0.000 1.126 85 R CA 1.418 57.385 56.100 -0.221 0.000 0.963 85 R CB -1.263 28.728 30.300 -0.514 0.000 0.858 85 R HN 0.486 nan 8.270 nan 0.000 0.435 86 G N -0.519 108.225 108.800 -0.093 0.000 2.422 86 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 86 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 86 G C 1.384 176.363 174.900 0.132 0.000 1.140 86 G CA 0.402 45.535 45.100 0.056 0.000 0.775 86 G HN 0.337 nan 8.290 nan 0.000 0.545 87 Y N 1.707 122.005 120.300 -0.003 0.000 2.243 87 Y HA 0.236 4.786 4.550 -0.000 0.000 0.293 87 Y C 2.793 178.638 175.900 -0.091 0.000 1.124 87 Y CA 0.996 59.081 58.100 -0.024 0.000 1.159 87 Y CB -0.232 38.209 38.460 -0.031 0.000 1.008 87 Y HN 0.208 nan 8.280 nan 0.000 0.527 88 A N -1.410 121.288 122.820 -0.203 0.000 2.014 88 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 88 A C 1.026 178.173 177.584 -0.730 0.000 1.163 88 A CA 1.267 53.022 52.037 -0.470 0.000 0.652 88 A CB -0.594 18.149 19.000 -0.428 0.000 0.808 88 A HN 0.557 nan 8.150 nan 0.000 0.449 89 Y N -0.210 120.012 120.300 -0.130 0.000 2.844 89 Y HA 0.394 4.944 4.550 -0.000 0.000 0.130 89 Y C -0.161 175.690 175.900 -0.082 0.000 0.874 89 Y CA -0.066 57.974 58.100 -0.100 0.000 1.804 89 Y CB 0.087 38.495 38.460 -0.086 0.000 1.191 89 Y HN 0.369 nan 8.280 nan 0.000 0.336 90 D N -2.015 118.471 120.400 0.142 0.000 2.583 90 D HA 0.331 4.971 4.640 -0.000 0.000 0.248 90 D C -0.074 176.305 176.300 0.132 0.000 1.209 90 D CA -0.828 53.226 54.000 0.089 0.000 0.848 90 D CB 1.017 41.858 40.800 0.068 0.000 1.431 90 D HN 0.024 nan 8.370 nan 0.000 0.436 91 R N -0.371 120.236 120.500 0.178 0.000 2.159 91 R HA -0.059 4.281 4.340 -0.000 0.000 0.237 91 R C 1.818 178.304 176.300 0.309 0.000 1.131 91 R CA 0.891 57.190 56.100 0.331 0.000 0.982 91 R CB -0.130 30.356 30.300 0.310 0.000 0.868 91 R HN 0.403 nan 8.270 nan 0.000 0.453 92 R N 0.925 121.529 120.500 0.174 0.000 2.235 92 R HA -0.131 4.209 4.340 -0.000 0.000 0.213 92 R C 1.398 177.755 176.300 0.096 0.000 1.059 92 R CA 1.338 57.516 56.100 0.129 0.000 0.997 92 R CB -0.065 30.227 30.300 -0.012 0.000 0.884 92 R HN 0.175 nan 8.270 nan 0.000 0.462 93 D N -0.496 119.935 120.400 0.052 0.000 2.219 93 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 93 D C -0.115 176.162 176.300 -0.038 0.000 0.970 93 D CA 0.516 54.504 54.000 -0.020 0.000 0.851 93 D CB 0.299 41.067 40.800 -0.054 0.000 0.943 93 D HN -0.083 nan 8.370 nan 0.000 0.488 94 V N 1.571 121.450 119.914 -0.058 0.000 2.439 94 V HA 0.293 4.413 4.120 -0.000 0.000 0.271 94 V C 0.630 176.752 176.094 0.047 0.000 1.040 94 V CA 0.297 62.523 62.300 -0.124 0.000 1.002 94 V CB 0.402 31.887 31.823 -0.563 0.000 1.000 94 V HN 0.335 nan 8.190 nan 0.000 0.477 95 T N 1.393 115.975 114.554 0.047 0.000 2.907 95 T HA 0.592 4.942 4.350 -0.000 0.000 0.290 95 T C 1.184 175.921 174.700 0.062 0.000 1.066 95 T CA -0.008 62.144 62.100 0.087 0.000 1.012 95 T CB 1.875 70.784 68.868 0.068 0.000 1.184 95 T HN 0.530 nan 8.240 nan 0.000 0.522 96 G N -0.007 108.855 108.800 0.102 0.000 2.408 96 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 96 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 96 G C 1.440 176.179 174.900 -0.268 0.000 1.150 96 G CA 0.692 45.840 45.100 0.080 0.000 0.776 96 G HN 0.865 nan 8.290 nan 0.000 0.542 97 R N 0.153 120.474 120.500 -0.299 0.000 2.083 97 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 97 R C 2.515 178.618 176.300 -0.329 0.000 1.137 97 R CA 1.965 57.768 56.100 -0.496 0.000 0.951 97 R CB -0.435 29.780 30.300 -0.141 0.000 0.851 97 R HN 0.493 nan 8.270 nan 0.000 0.434 98 Q N 0.329 120.029 119.800 -0.167 0.000 2.050 98 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 98 Q C 2.295 178.183 176.000 -0.188 0.000 0.980 98 Q CA 1.657 57.391 55.803 -0.114 0.000 0.840 98 Q CB -0.045 28.695 28.738 0.002 0.000 0.898 98 Q HN 0.421 nan 8.270 nan 0.000 0.424 99 L N 0.023 121.155 121.223 -0.152 0.000 2.093 99 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 99 L C 2.483 179.227 176.870 -0.211 0.000 1.085 99 L CA 1.057 55.764 54.840 -0.223 0.000 0.755 99 L CB -0.434 41.602 42.059 -0.039 0.000 0.904 99 L HN 0.284 nan 8.230 nan 0.000 0.435 100 A N -0.179 122.545 122.820 -0.160 0.000 1.902 100 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 100 A C 2.126 179.636 177.584 -0.123 0.000 1.181 100 A CA 1.934 53.911 52.037 -0.100 0.000 0.623 100 A CB -0.644 18.119 19.000 -0.396 0.000 0.818 100 A HN 0.445 nan 8.150 nan 0.000 0.443 101 N N 0.382 118.949 118.700 -0.221 0.000 2.084 101 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 101 N C 1.608 176.988 175.510 -0.216 0.000 1.030 101 N CA 1.832 54.769 53.050 -0.189 0.000 0.849 101 N CB -0.421 37.952 38.487 -0.189 0.000 1.012 101 N HN 0.189 nan 8.380 nan 0.000 0.423 102 V N 0.336 120.032 119.914 -0.363 0.000 2.427 102 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 102 V C 1.787 177.686 176.094 -0.324 0.000 1.051 102 V CA 1.275 63.267 62.300 -0.514 0.000 1.048 102 V CB -0.776 30.413 31.823 -1.057 0.000 0.666 102 V HN 0.257 nan 8.190 nan 0.000 0.456 103 Y N 0.651 120.838 120.300 -0.190 0.000 2.242 103 Y HA -0.052 4.498 4.550 -0.000 0.000 0.291 103 Y C 2.513 178.359 175.900 -0.090 0.000 1.137 103 Y CA 0.744 58.786 58.100 -0.096 0.000 1.181 103 Y CB -1.076 37.368 38.460 -0.026 0.000 0.989 103 Y HN 0.185 nan 8.280 nan 0.000 0.527 104 A N -0.066 122.783 122.820 0.048 0.000 1.902 104 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 104 A C 2.177 179.737 177.584 -0.039 0.000 1.181 104 A CA 1.621 53.647 52.037 -0.018 0.000 0.623 104 A CB -0.499 18.472 19.000 -0.048 0.000 0.818 104 A HN 0.379 nan 8.150 nan 0.000 0.443 105 Q N -0.547 119.215 119.800 -0.064 0.000 2.079 105 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 105 Q C 2.206 178.176 176.000 -0.051 0.000 0.974 105 Q CA 1.997 57.760 55.803 -0.066 0.000 0.840 105 Q CB -0.960 27.718 28.738 -0.099 0.000 0.898 105 Q HN 0.685 nan 8.270 nan 0.000 0.430 106 T N 2.042 116.568 114.554 -0.048 0.000 2.737 106 T HA -0.057 4.293 4.350 -0.000 0.000 0.265 106 T C 2.137 176.810 174.700 -0.045 0.000 1.038 106 T CA 0.802 62.879 62.100 -0.039 0.000 1.144 106 T CB -0.238 68.629 68.868 -0.001 0.000 0.866 106 T HN 0.124 nan 8.240 nan 0.000 0.434 107 L N 0.688 121.905 121.223 -0.009 0.000 2.093 107 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 107 L C 3.003 179.890 176.870 0.027 0.000 1.085 107 L CA 1.197 56.032 54.840 -0.008 0.000 0.755 107 L CB -0.872 41.202 42.059 0.025 0.000 0.904 107 L HN 0.370 nan 8.230 nan 0.000 0.435 108 G N -0.973 107.831 108.800 0.007 0.000 2.422 108 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 108 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 108 G C 1.579 176.531 174.900 0.087 0.000 1.146 108 G CA 1.308 46.429 45.100 0.036 0.000 0.769 108 G HN 0.272 nan 8.290 nan 0.000 0.547 109 T N 1.056 115.627 114.554 0.028 0.000 2.857 109 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 109 T C 2.388 177.095 174.700 0.011 0.000 1.048 109 T CA 0.640 62.749 62.100 0.015 0.000 1.139 109 T CB -0.082 68.775 68.868 -0.018 0.000 0.874 109 T HN 0.237 nan 8.240 nan 0.000 0.455 110 I N 0.343 120.901 120.570 -0.021 0.000 2.226 110 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 110 I C 2.048 178.197 176.117 0.053 0.000 1.100 110 I CA 1.227 62.489 61.300 -0.065 0.000 1.374 110 I CB -0.327 37.504 38.000 -0.281 0.000 1.057 110 I HN 0.153 nan 8.210 nan 0.000 0.413 111 F N 1.337 121.278 119.950 -0.015 0.000 2.250 111 F HA -0.230 4.297 4.527 -0.000 0.000 0.301 111 F C 2.280 178.099 175.800 0.031 0.000 1.077 111 F CA 1.737 59.762 58.000 0.043 0.000 1.348 111 F CB -0.222 38.822 39.000 0.072 0.000 1.040 111 F HN -0.021 nan 8.300 nan 0.000 0.509 112 T N -1.290 113.303 114.554 0.066 0.000 2.988 112 T HA -0.010 4.340 4.350 -0.000 0.000 0.240 112 T C 1.544 176.220 174.700 -0.040 0.000 1.014 112 T CA 1.078 63.176 62.100 -0.003 0.000 1.155 112 T CB -0.022 68.882 68.868 0.059 0.000 0.872 112 T HN 0.119 nan 8.240 nan 0.000 0.440 113 E N 0.474 120.662 120.200 -0.020 0.000 2.364 113 E HA 0.171 4.521 4.350 -0.000 0.000 0.196 113 E C 0.761 177.346 176.600 -0.025 0.000 0.990 113 E CA 0.171 56.557 56.400 -0.022 0.000 0.886 113 E CB 0.414 30.107 29.700 -0.013 0.000 0.866 113 E HN 0.456 nan 8.360 nan 0.000 0.493 114 Q N -0.612 119.173 119.800 -0.026 0.000 2.221 114 Q HA 0.411 4.751 4.340 -0.000 0.000 0.242 114 Q C 0.848 176.838 176.000 -0.016 0.000 0.940 114 Q CA -0.048 55.750 55.803 -0.008 0.000 0.896 114 Q CB 1.455 30.202 28.738 0.015 0.000 1.226 114 Q HN 0.142 nan 8.270 nan 0.000 0.463 115 A N 2.026 124.847 122.820 0.000 0.000 1.883 115 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 115 A C 0.754 178.330 177.584 -0.014 0.000 1.186 115 A CA 1.490 53.521 52.037 -0.010 0.000 0.624 115 A CB 0.063 19.064 19.000 0.002 0.000 0.822 115 A HN 0.540 nan 8.150 nan 0.000 0.444 116 K N 0.290 120.704 120.400 0.023 0.000 2.292 116 K HA 0.411 4.731 4.320 -0.000 0.000 0.257 116 K C -2.955 173.705 176.600 0.100 0.000 0.940 116 K CA -2.482 53.828 56.287 0.038 0.000 0.811 116 K CB 1.831 34.361 32.500 0.051 0.000 1.120 116 K HN 0.079 nan 8.250 nan 0.000 0.428 117 P HA 0.033 nan 4.420 nan 0.000 0.274 117 P C -0.915 176.596 177.300 0.351 0.000 1.246 117 P CA -0.306 62.930 63.100 0.225 0.000 0.795 117 P CB 0.414 32.284 31.700 0.282 0.000 1.006 118 Y N 0.280 120.682 120.300 0.170 0.000 2.377 118 Y HA 0.082 4.632 4.550 -0.000 0.000 0.330 118 Y C 1.263 177.247 175.900 0.140 0.000 1.108 118 Y CA -0.166 58.015 58.100 0.136 0.000 1.308 118 Y CB 0.049 38.594 38.460 0.140 0.000 1.216 118 Y HN 0.358 nan 8.280 nan 0.000 0.518 119 E N 3.377 123.675 120.200 0.164 0.000 2.110 119 E HA 0.327 4.677 4.350 -0.000 0.000 0.300 119 E C -0.794 175.894 176.600 0.146 0.000 1.278 119 E CA -0.300 56.163 56.400 0.106 0.000 1.365 119 E CB 0.018 29.741 29.700 0.039 0.000 1.283 119 E HN 0.396 nan 8.360 nan 0.000 0.490 120 V N -1.943 118.100 119.914 0.216 0.000 3.159 120 V HA 0.586 4.706 4.120 -0.000 0.000 0.308 120 V C -0.769 175.419 176.094 0.158 0.000 1.190 120 V CA -1.007 61.415 62.300 0.203 0.000 1.037 120 V CB 2.514 34.489 31.823 0.253 0.000 1.060 120 V HN 0.217 nan 8.190 nan 0.000 0.437 121 E N 1.250 121.479 120.200 0.049 0.000 2.290 121 E HA 0.660 5.010 4.350 -0.000 0.000 0.274 121 E C -2.168 174.341 176.600 -0.151 0.000 0.889 121 E CA -0.703 55.691 56.400 -0.011 0.000 0.760 121 E CB 2.259 31.965 29.700 0.010 0.000 1.206 121 E HN 0.672 nan 8.360 nan 0.000 0.419 122 L N 2.520 123.630 121.223 -0.188 0.000 2.342 122 L HA 0.505 4.845 4.340 -0.000 0.000 0.271 122 L C -0.853 175.865 176.870 -0.253 0.000 1.008 122 L CA -0.781 53.847 54.840 -0.353 0.000 0.818 122 L CB 1.706 43.518 42.059 -0.411 0.000 1.296 122 L HN 0.641 nan 8.230 nan 0.000 0.427 123 C N 3.397 122.504 119.300 -0.321 0.000 2.396 123 C HA 0.863 5.323 4.460 -0.000 0.000 0.321 123 C C -0.731 174.240 174.990 -0.032 0.000 1.233 123 C CA -0.482 58.480 59.018 -0.095 0.000 1.440 123 C CB 0.838 28.587 27.740 0.014 0.000 2.110 123 C HN 0.536 nan 8.230 nan 0.000 0.473 124 V N 5.769 125.783 119.914 0.167 0.000 2.448 124 V HA 0.830 4.950 4.120 -0.000 0.000 0.295 124 V C 0.453 176.780 176.094 0.388 0.000 1.025 124 V CA -0.023 62.456 62.300 0.299 0.000 0.859 124 V CB 1.405 33.420 31.823 0.321 0.000 0.988 124 V HN 1.173 nan 8.190 nan 0.000 0.431 125 A N 4.115 127.191 122.820 0.426 0.000 2.380 125 A HA 0.928 5.248 4.320 -0.000 0.000 0.315 125 A C -0.712 177.067 177.584 0.325 0.000 1.101 125 A CA -0.618 51.631 52.037 0.354 0.000 0.771 125 A CB 1.814 20.996 19.000 0.304 0.000 1.287 125 A HN 0.811 nan 8.150 nan 0.000 0.436 126 E N 0.604 120.945 120.200 0.235 0.000 2.290 126 E HA 0.547 4.897 4.350 -0.000 0.000 0.274 126 E C -1.176 175.492 176.600 0.113 0.000 0.889 126 E CA -0.677 55.838 56.400 0.192 0.000 0.760 126 E CB 2.042 31.870 29.700 0.214 0.000 1.206 126 E HN 0.833 nan 8.360 nan 0.000 0.419 127 V N 0.570 120.532 119.914 0.080 0.000 3.177 127 V HA 0.928 5.048 4.120 -0.000 0.000 0.319 127 V C 0.288 176.388 176.094 0.009 0.000 1.125 127 V CA -0.509 61.811 62.300 0.033 0.000 1.029 127 V CB 1.195 33.029 31.823 0.018 0.000 1.119 127 V HN 0.807 nan 8.190 nan 0.000 0.452 128 A N -0.037 122.791 122.820 0.013 0.000 2.406 128 A HA 0.492 4.812 4.320 -0.000 0.000 0.243 128 A C 0.084 177.674 177.584 0.010 0.000 1.082 128 A CA -0.047 52.014 52.037 0.040 0.000 0.786 128 A CB -0.605 18.423 19.000 0.048 0.000 1.029 128 A HN 1.066 nan 8.150 nan 0.000 0.495 129 H N -1.156 117.967 119.070 0.087 0.000 2.671 129 H HA 0.259 4.815 4.556 -0.000 0.000 0.372 129 H C -0.307 175.102 175.328 0.135 0.000 1.227 129 H CA 0.903 57.022 56.048 0.118 0.000 1.426 129 H CB 0.167 29.993 29.762 0.106 0.000 1.480 129 H HN 0.627 nan 8.280 nan 0.000 0.611 130 Y N 0.800 121.183 120.300 0.140 0.000 2.717 130 Y HA 0.123 4.673 4.550 -0.000 0.000 0.330 130 Y C 1.387 177.333 175.900 0.076 0.000 1.217 130 Y CA 1.215 59.364 58.100 0.082 0.000 1.506 130 Y CB -0.138 38.364 38.460 0.070 0.000 1.268 130 Y HN 0.892 nan 8.280 nan 0.000 0.561 131 G N 3.724 112.215 108.800 -0.514 0.000 2.148 131 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 131 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 131 G C -0.029 174.778 174.900 -0.156 0.000 0.981 131 G CA 0.305 45.152 45.100 -0.422 0.000 0.670 131 G HN 0.629 nan 8.290 nan 0.000 0.528 132 E N 0.012 120.172 120.200 -0.067 0.000 2.235 132 E HA 0.617 4.967 4.350 -0.000 0.000 0.265 132 E C -0.180 176.412 176.600 -0.013 0.000 0.940 132 E CA -0.222 56.172 56.400 -0.010 0.000 0.819 132 E CB 1.359 31.094 29.700 0.059 0.000 1.206 132 E HN 0.294 nan 8.360 nan 0.000 0.409 133 T N -0.022 114.528 114.554 -0.006 0.000 2.864 133 T HA 0.537 4.887 4.350 -0.000 0.000 0.310 133 T C -0.488 174.216 174.700 0.007 0.000 1.040 133 T CA -0.911 61.183 62.100 -0.009 0.000 0.977 133 T CB 0.755 69.612 68.868 -0.018 0.000 0.976 133 T HN 0.328 nan 8.240 nan 0.000 0.459 134 K N 2.546 122.953 120.400 0.012 0.000 2.525 134 K HA 0.430 4.750 4.320 -0.000 0.000 0.254 134 K C -0.621 175.985 176.600 0.010 0.000 0.934 134 K CA -0.819 55.481 56.287 0.021 0.000 0.802 134 K CB 2.024 34.553 32.500 0.049 0.000 1.295 134 K HN 0.513 nan 8.250 nan 0.000 0.433 135 R N 3.230 123.733 120.500 0.005 0.000 2.537 135 R HA 0.163 4.503 4.340 -0.000 0.000 0.280 135 R C -2.238 174.058 176.300 -0.006 0.000 1.058 135 R CA -1.460 54.638 56.100 -0.002 0.000 1.057 135 R CB 0.134 30.431 30.300 -0.005 0.000 0.973 135 R HN 0.384 nan 8.270 nan 0.000 0.438 136 P HA -0.068 nan 4.420 nan 0.000 0.266 136 P C -0.914 176.361 177.300 -0.042 0.000 1.195 136 P CA 0.471 63.563 63.100 -0.013 0.000 0.768 136 P CB 0.570 32.259 31.700 -0.018 0.000 0.838 137 E N 2.038 122.219 120.200 -0.032 0.000 2.183 137 E HA 0.503 4.853 4.350 -0.000 0.000 0.271 137 E C -0.954 175.540 176.600 -0.177 0.000 0.919 137 E CA -0.695 55.620 56.400 -0.141 0.000 0.781 137 E CB 1.229 30.901 29.700 -0.045 0.000 1.140 137 E HN 0.212 nan 8.360 nan 0.000 0.402 138 L N 3.118 124.108 121.223 -0.389 0.000 2.409 138 L HA 0.399 4.739 4.340 -0.000 0.000 0.272 138 L C -1.398 175.208 176.870 -0.441 0.000 0.980 138 L CA -0.481 54.207 54.840 -0.254 0.000 0.826 138 L CB 0.939 42.902 42.059 -0.159 0.000 1.268 138 L HN 0.481 nan 8.230 nan 0.000 0.407 139 Y N 1.882 122.187 120.300 0.009 0.000 2.446 139 Y HA 0.659 5.209 4.550 -0.000 0.000 0.345 139 Y C 0.014 175.901 175.900 -0.021 0.000 0.984 139 Y CA -0.783 57.312 58.100 -0.009 0.000 1.058 139 Y CB 1.969 40.439 38.460 0.016 0.000 1.220 139 Y HN 0.409 nan 8.280 nan 0.000 0.455 140 R N 3.353 123.910 120.500 0.095 0.000 2.343 140 R HA 0.664 5.004 4.340 -0.000 0.000 0.320 140 R C -2.007 174.299 176.300 0.009 0.000 0.956 140 R CA -0.683 55.427 56.100 0.017 0.000 0.836 140 R CB 0.576 30.859 30.300 -0.028 0.000 1.151 140 R HN 0.733 nan 8.270 nan 0.000 0.450 141 I N 3.728 124.284 120.570 -0.024 0.000 2.389 141 I HA 0.236 4.406 4.170 -0.000 0.000 0.288 141 I C 0.528 176.596 176.117 -0.081 0.000 0.999 141 I CA -0.378 60.896 61.300 -0.044 0.000 1.129 141 I CB 2.021 40.013 38.000 -0.014 0.000 1.288 141 I HN 0.624 nan 8.210 nan 0.000 0.444 142 T N 1.409 115.881 114.554 -0.137 0.000 2.936 142 T HA 0.321 4.671 4.350 -0.000 0.000 0.282 142 T C 1.270 175.835 174.700 -0.225 0.000 1.003 142 T CA -0.426 61.556 62.100 -0.198 0.000 1.005 142 T CB 0.609 69.254 68.868 -0.372 0.000 1.097 142 T HN 0.613 nan 8.240 nan 0.000 0.532 143 Y N 0.626 120.899 120.300 -0.046 0.000 2.283 143 Y HA -0.164 4.386 4.550 -0.000 0.000 0.285 143 Y C 1.675 177.495 175.900 -0.133 0.000 1.176 143 Y CA 1.627 59.723 58.100 -0.007 0.000 1.229 143 Y CB -0.965 37.534 38.460 0.066 0.000 0.975 143 Y HN 0.682 nan 8.280 nan 0.000 0.537 144 D N -0.926 119.035 120.400 -0.731 0.000 2.360 144 D HA 0.171 4.811 4.640 -0.000 0.000 0.210 144 D C 1.725 177.751 176.300 -0.457 0.000 1.047 144 D CA 0.627 54.080 54.000 -0.911 0.000 0.854 144 D CB 0.159 40.155 40.800 -1.340 0.000 0.936 144 D HN 0.557 nan 8.370 nan 0.000 0.514 145 G N -0.100 108.519 108.800 -0.302 0.000 2.163 145 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.213 145 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.213 145 G C 0.075 174.874 174.900 -0.169 0.000 0.991 145 G CA 0.056 45.054 45.100 -0.170 0.000 0.653 145 G HN 0.350 nan 8.290 nan 0.000 0.518 146 S N 0.048 115.607 115.700 -0.235 0.000 2.548 146 S HA 0.636 5.106 4.470 -0.000 0.000 0.277 146 S C 0.163 174.689 174.600 -0.124 0.000 1.315 146 S CA -0.050 58.041 58.200 -0.182 0.000 1.050 146 S CB 1.641 64.705 63.200 -0.226 0.000 0.918 146 S HN 0.743 nan 8.310 nan 0.000 0.497 147 I N 2.345 122.871 120.570 -0.074 0.000 2.465 147 I HA 0.723 4.893 4.170 -0.000 0.000 0.291 147 I C -0.788 175.327 176.117 -0.002 0.000 1.014 147 I CA -0.715 60.574 61.300 -0.019 0.000 1.093 147 I CB 1.219 39.219 38.000 -0.001 0.000 1.267 147 I HN 0.663 nan 8.210 nan 0.000 0.431 148 A N 5.434 128.264 122.820 0.016 0.000 2.356 148 A HA 0.449 4.769 4.320 -0.000 0.000 0.310 148 A C -1.340 176.236 177.584 -0.013 0.000 1.075 148 A CA -0.585 51.443 52.037 -0.016 0.000 0.746 148 A CB 1.252 20.216 19.000 -0.059 0.000 1.221 148 A HN 0.693 nan 8.150 nan 0.000 0.443 149 D N 2.288 122.652 120.400 -0.059 0.000 2.380 149 D HA 0.258 4.898 4.640 -0.000 0.000 0.230 149 D C -0.515 175.633 176.300 -0.254 0.000 1.154 149 D CA 0.173 54.053 54.000 -0.199 0.000 0.859 149 D CB 0.674 41.389 40.800 -0.143 0.000 1.045 149 D HN 0.396 nan 8.370 nan 0.000 0.495 150 E N 4.481 124.493 120.200 -0.314 0.000 2.175 150 E HA 0.215 4.565 4.350 -0.000 0.000 0.278 150 E C -1.599 174.764 176.600 -0.396 0.000 0.969 150 E CA -1.755 54.438 56.400 -0.344 0.000 0.796 150 E CB 1.954 31.459 29.700 -0.326 0.000 1.104 150 E HN 0.376 nan 8.360 nan 0.000 0.395 151 P HA 0.040 nan 4.420 nan 0.000 0.239 151 P C 0.450 177.443 177.300 -0.512 0.000 1.188 151 P CA 0.978 63.765 63.100 -0.521 0.000 0.794 151 P CB 0.587 31.899 31.700 -0.647 0.000 0.937 152 H N -1.386 117.447 119.070 -0.395 0.000 2.408 152 H HA 0.280 4.836 4.556 -0.000 0.000 0.271 152 H C 0.380 175.453 175.328 -0.424 0.000 0.957 152 H CA -0.096 55.663 56.048 -0.481 0.000 1.170 152 H CB 0.372 29.698 29.762 -0.726 0.000 1.458 152 H HN 0.083 nan 8.280 nan 0.000 0.491 153 F N -1.027 118.777 119.950 -0.244 0.000 2.686 153 F HA 0.672 5.199 4.527 -0.000 0.000 0.311 153 F C -1.796 173.928 175.800 -0.127 0.000 1.128 153 F CA -1.474 56.410 58.000 -0.193 0.000 0.946 153 F CB 1.222 40.086 39.000 -0.227 0.000 1.336 153 F HN -0.311 nan 8.300 nan 0.000 0.457 154 V N 1.856 121.864 119.914 0.157 0.000 2.760 154 V HA 0.748 4.868 4.120 -0.000 0.000 0.309 154 V C -1.119 175.069 176.094 0.156 0.000 1.077 154 V CA -0.818 61.536 62.300 0.090 0.000 0.910 154 V CB 1.940 33.779 31.823 0.027 0.000 1.008 154 V HN 0.812 nan 8.190 nan 0.000 0.424 155 V N 5.452 125.445 119.914 0.132 0.000 2.588 155 V HA 0.648 4.768 4.120 -0.000 0.000 0.304 155 V C -0.404 175.719 176.094 0.050 0.000 1.042 155 V CA -0.370 61.986 62.300 0.093 0.000 0.877 155 V CB 1.852 33.737 31.823 0.103 0.000 0.996 155 V HN 0.891 nan 8.190 nan 0.000 0.425 156 M N 2.867 122.483 119.600 0.025 0.000 2.446 156 M HA 0.785 5.265 4.480 -0.000 0.000 0.294 156 M C 0.167 176.470 176.300 0.006 0.000 1.158 156 M CA -0.281 55.022 55.300 0.005 0.000 0.899 156 M CB 2.470 35.047 32.600 -0.037 0.000 1.687 156 M HN 0.969 nan 8.290 nan 0.000 0.455 157 G N 1.003 109.815 108.800 0.019 0.000 2.716 157 G HA2 0.322 4.282 3.960 -0.000 0.000 0.686 157 G HA3 0.322 4.282 3.960 -0.000 0.000 0.686 157 G C 0.096 175.014 174.900 0.030 0.000 1.337 157 G CA -0.151 44.966 45.100 0.028 0.000 0.829 157 G HN 1.660 nan 8.290 nan 0.000 0.599 158 G N -0.211 108.610 108.800 0.034 0.000 2.547 158 G HA2 0.267 4.227 3.960 -0.000 0.000 0.271 158 G HA3 0.267 4.227 3.960 -0.000 0.000 0.271 158 G C 0.735 175.652 174.900 0.027 0.000 1.209 158 G CA 1.334 46.452 45.100 0.029 0.000 0.959 158 G HN 2.849 nan 8.290 nan 0.000 0.563 159 T N -1.792 112.776 114.554 0.023 0.000 2.891 159 T HA 0.550 4.900 4.350 -0.000 0.000 0.315 159 T C 1.574 176.287 174.700 0.022 0.000 1.054 159 T CA 0.826 62.939 62.100 0.021 0.000 0.958 159 T CB 0.828 69.705 68.868 0.016 0.000 1.008 159 T HN 1.572 nan 8.240 nan 0.000 0.521 160 T N 0.946 115.517 114.554 0.028 0.000 2.857 160 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 160 T C 1.517 176.236 174.700 0.031 0.000 1.048 160 T CA 0.787 62.906 62.100 0.032 0.000 1.139 160 T CB -0.369 68.524 68.868 0.042 0.000 0.874 160 T HN 0.523 nan 8.240 nan 0.000 0.455 161 E N 2.387 122.605 120.200 0.030 0.000 2.049 161 E HA -0.075 4.275 4.350 -0.000 0.000 0.198 161 E C -0.224 176.386 176.600 0.017 0.000 1.007 161 E CA 1.992 58.409 56.400 0.028 0.000 0.809 161 E CB -1.018 28.697 29.700 0.026 0.000 0.749 161 E HN 0.527 nan 8.360 nan 0.000 0.450 162 P HA -0.104 nan 4.420 nan 0.000 0.219 162 P C 1.193 178.483 177.300 -0.016 0.000 1.150 162 P CA 1.217 64.316 63.100 -0.002 0.000 0.814 162 P CB 0.061 31.760 31.700 -0.001 0.000 0.787 163 I N -0.030 120.530 120.570 -0.017 0.000 2.286 163 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 163 I C 2.636 178.707 176.117 -0.076 0.000 1.104 163 I CA 1.199 62.475 61.300 -0.041 0.000 1.397 163 I CB -0.850 37.137 38.000 -0.023 0.000 1.072 163 I HN -0.108 nan 8.210 nan 0.000 0.417 164 A N 1.221 124.027 122.820 -0.023 0.000 1.898 164 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 164 A C 2.019 179.594 177.584 -0.015 0.000 1.181 164 A CA 2.081 54.129 52.037 0.017 0.000 0.620 164 A CB -0.981 18.092 19.000 0.121 0.000 0.819 164 A HN 0.475 nan 8.150 nan 0.000 0.442 165 N N 0.023 118.721 118.700 -0.003 0.000 2.188 165 N HA -0.000 4.740 4.740 -0.000 0.000 0.184 165 N C 1.868 177.352 175.510 -0.043 0.000 1.018 165 N CA 0.912 53.962 53.050 -0.000 0.000 0.858 165 N CB -0.224 38.268 38.487 0.009 0.000 0.989 165 N HN 0.480 nan 8.380 nan 0.000 0.426 166 A N 0.833 123.611 122.820 -0.071 0.000 1.972 166 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 166 A C 2.064 179.564 177.584 -0.140 0.000 1.169 166 A CA 0.972 52.958 52.037 -0.085 0.000 0.635 166 A CB -0.454 18.500 19.000 -0.077 0.000 0.810 166 A HN 0.194 nan 8.150 nan 0.000 0.446 167 L N -1.266 119.796 121.223 -0.269 0.000 2.127 167 L HA -0.071 4.269 4.340 -0.000 0.000 0.203 167 L C 2.448 179.107 176.870 -0.351 0.000 1.080 167 L CA 1.087 55.642 54.840 -0.476 0.000 0.768 167 L CB -0.317 41.083 42.059 -1.098 0.000 0.924 167 L HN 0.298 nan 8.230 nan 0.000 0.444 168 K N 0.057 120.343 120.400 -0.189 0.000 2.160 168 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 168 K C 1.838 178.482 176.600 0.074 0.000 1.047 168 K CA 1.602 57.949 56.287 0.099 0.000 0.930 168 K CB 0.032 32.621 32.500 0.148 0.000 0.720 168 K HN 0.418 nan 8.250 nan 0.000 0.450 169 E N -0.480 119.728 120.200 0.012 0.000 2.099 169 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 169 E C 1.749 178.354 176.600 0.008 0.000 0.962 169 E CA 1.051 57.459 56.400 0.014 0.000 0.826 169 E CB 0.223 29.921 29.700 -0.003 0.000 0.788 169 E HN 0.224 nan 8.360 nan 0.000 0.461 170 S N 0.036 115.726 115.700 -0.016 0.000 2.603 170 S HA -0.051 4.419 4.470 -0.000 0.000 0.220 170 S C 0.295 174.895 174.600 0.001 0.000 0.967 170 S CA -0.262 57.925 58.200 -0.021 0.000 0.920 170 S CB -0.337 62.836 63.200 -0.044 0.000 0.773 170 S HN 0.188 nan 8.310 nan 0.000 0.529 171 Y N 2.732 122.978 120.300 -0.091 0.000 2.393 171 Y HA 0.506 5.056 4.550 -0.000 0.000 0.338 171 Y C 0.108 175.970 175.900 -0.064 0.000 1.029 171 Y CA -1.014 57.044 58.100 -0.071 0.000 1.239 171 Y CB 0.289 38.732 38.460 -0.028 0.000 1.170 171 Y HN 0.278 nan 8.280 nan 0.000 0.515 172 A N 6.333 128.718 122.820 -0.724 0.000 2.287 172 A HA 0.342 4.662 4.320 -0.000 0.000 0.317 172 A C 0.960 178.043 177.584 -0.836 0.000 1.220 172 A CA -0.651 51.047 52.037 -0.565 0.000 0.835 172 A CB 0.548 19.365 19.000 -0.306 0.000 1.180 172 A HN 0.893 nan 8.150 nan 0.000 0.500 173 E N 1.783 121.676 120.200 -0.511 0.000 2.086 173 E HA -0.196 4.154 4.350 -0.000 0.000 0.205 173 E C 0.157 176.671 176.600 -0.142 0.000 1.027 173 E CA 1.458 57.708 56.400 -0.249 0.000 0.830 173 E CB 0.129 29.795 29.700 -0.058 0.000 0.751 173 E HN 0.713 nan 8.360 nan 0.000 0.456 174 N N 0.179 118.806 118.700 -0.122 0.000 2.538 174 N HA 0.224 4.964 4.740 -0.000 0.000 0.291 174 N C -0.732 174.754 175.510 -0.040 0.000 1.323 174 N CA -0.024 52.993 53.050 -0.055 0.000 0.934 174 N CB 0.858 39.324 38.487 -0.035 0.000 1.255 174 N HN 0.008 nan 8.380 nan 0.000 0.509 175 A N 0.881 123.655 122.820 -0.077 0.000 2.520 175 A HA 0.214 4.534 4.320 -0.000 0.000 0.235 175 A C 1.075 178.710 177.584 0.084 0.000 1.065 175 A CA -0.045 51.965 52.037 -0.044 0.000 0.764 175 A CB 0.246 19.180 19.000 -0.111 0.000 1.002 175 A HN 0.394 nan 8.150 nan 0.000 0.502 176 S N 1.394 117.126 115.700 0.053 0.000 2.661 176 S HA 0.317 4.787 4.470 -0.000 0.000 0.265 176 S C 1.120 175.739 174.600 0.031 0.000 1.225 176 S CA 0.026 58.289 58.200 0.105 0.000 0.986 176 S CB 0.370 63.595 63.200 0.041 0.000 1.008 176 S HN 1.114 nan 8.310 nan 0.000 0.565 177 L N 1.235 122.455 121.223 -0.005 0.000 1.989 177 L HA -0.034 4.306 4.340 -0.000 0.000 0.211 177 L C 2.577 179.316 176.870 -0.219 0.000 1.071 177 L CA 2.572 57.241 54.840 -0.285 0.000 0.749 177 L CB -1.883 40.089 42.059 -0.144 0.000 0.890 177 L HN 0.967 nan 8.230 nan 0.000 0.431 178 T N -0.659 113.831 114.554 -0.107 0.000 2.720 178 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 178 T C 1.636 176.285 174.700 -0.084 0.000 1.037 178 T CA 1.636 63.686 62.100 -0.083 0.000 1.144 178 T CB -0.447 68.392 68.868 -0.048 0.000 0.864 178 T HN 0.459 nan 8.240 nan 0.000 0.444 179 D N 1.150 121.504 120.400 -0.076 0.000 2.097 179 D HA -0.016 4.624 4.640 -0.000 0.000 0.197 179 D C 2.502 178.750 176.300 -0.088 0.000 0.984 179 D CA 1.243 55.201 54.000 -0.071 0.000 0.826 179 D CB -0.155 40.609 40.800 -0.060 0.000 0.973 179 D HN 0.399 nan 8.370 nan 0.000 0.460 180 A N 1.195 123.945 122.820 -0.116 0.000 1.933 180 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 180 A C 2.162 179.673 177.584 -0.120 0.000 1.175 180 A CA 0.914 52.878 52.037 -0.120 0.000 0.628 180 A CB -0.639 18.250 19.000 -0.185 0.000 0.814 180 A HN 0.206 nan 8.150 nan 0.000 0.444 181 L N -0.108 121.024 121.223 -0.152 0.000 2.017 181 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 181 L C 2.451 179.277 176.870 -0.074 0.000 1.073 181 L CA 2.006 56.776 54.840 -0.115 0.000 0.745 181 L CB -0.597 41.391 42.059 -0.119 0.000 0.894 181 L HN 0.353 nan 8.230 nan 0.000 0.432 182 R N -0.623 119.836 120.500 -0.068 0.000 2.096 182 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 182 R C 2.298 178.569 176.300 -0.049 0.000 1.127 182 R CA 1.775 57.844 56.100 -0.052 0.000 0.968 182 R CB -0.470 29.802 30.300 -0.048 0.000 0.861 182 R HN 0.408 nan 8.270 nan 0.000 0.440 183 I N 0.435 120.973 120.570 -0.053 0.000 2.361 183 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 183 I C 2.482 178.569 176.117 -0.051 0.000 1.133 183 I CA 1.104 62.374 61.300 -0.050 0.000 1.413 183 I CB -0.259 37.714 38.000 -0.045 0.000 1.073 183 I HN 0.202 nan 8.210 nan 0.000 0.424 184 A N 0.236 123.028 122.820 -0.046 0.000 1.874 184 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 184 A C 2.379 179.941 177.584 -0.037 0.000 1.189 184 A CA 1.085 53.096 52.037 -0.042 0.000 0.615 184 A CB -0.760 18.222 19.000 -0.031 0.000 0.830 184 A HN 0.185 nan 8.150 nan 0.000 0.443 185 V N 0.165 120.059 119.914 -0.034 0.000 2.343 185 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 185 V C 3.043 179.121 176.094 -0.027 0.000 1.051 185 V CA 1.876 64.161 62.300 -0.025 0.000 1.036 185 V CB -1.290 30.518 31.823 -0.024 0.000 0.654 185 V HN 0.594 nan 8.190 nan 0.000 0.451 186 A N 0.320 123.119 122.820 -0.033 0.000 1.858 186 A HA -0.151 4.168 4.320 -0.000 0.000 0.216 186 A C 2.441 180.003 177.584 -0.038 0.000 1.190 186 A CA 2.198 54.215 52.037 -0.033 0.000 0.617 186 A CB -0.979 17.999 19.000 -0.037 0.000 0.827 186 A HN 0.591 nan 8.150 nan 0.000 0.443 187 A N -0.770 122.020 122.820 -0.051 0.000 2.024 187 A HA -0.032 4.288 4.320 -0.000 0.000 0.220 187 A C 2.157 179.712 177.584 -0.048 0.000 1.164 187 A CA 1.540 53.538 52.037 -0.065 0.000 0.643 187 A CB -0.525 18.413 19.000 -0.103 0.000 0.806 187 A HN 0.489 nan 8.150 nan 0.000 0.451 188 L N -1.500 119.703 121.223 -0.033 0.000 2.068 188 L HA -0.083 4.257 4.340 -0.000 0.000 0.204 188 L C 2.712 179.574 176.870 -0.014 0.000 1.076 188 L CA 1.023 55.852 54.840 -0.018 0.000 0.753 188 L CB -0.385 41.669 42.059 -0.008 0.000 0.910 188 L HN 0.291 nan 8.230 nan 0.000 0.439 189 R N 0.057 120.548 120.500 -0.015 0.000 2.226 189 R HA -0.168 4.172 4.340 -0.000 0.000 0.246 189 R C 1.705 177.997 176.300 -0.012 0.000 1.161 189 R CA 1.137 57.230 56.100 -0.012 0.000 0.997 189 R CB -0.394 29.898 30.300 -0.013 0.000 0.870 189 R HN 0.325 nan 8.270 nan 0.000 0.465 190 A N 0.495 123.305 122.820 -0.017 0.000 2.310 190 A HA 0.266 4.586 4.320 -0.000 0.000 0.230 190 A C 0.546 178.124 177.584 -0.010 0.000 1.294 190 A CA 0.697 52.725 52.037 -0.016 0.000 0.898 190 A CB 0.009 18.995 19.000 -0.024 0.000 0.917 190 A HN 0.385 nan 8.150 nan 0.000 0.491 205 V N 1.203 121.118 119.914 0.002 0.000 2.380 205 V HA -0.113 4.007 4.120 -0.000 0.000 0.251 205 V C 3.182 179.282 176.094 0.009 0.000 1.063 205 V CA 3.242 65.546 62.300 0.005 0.000 1.055 205 V CB -0.894 30.931 31.823 0.003 0.000 0.657 205 V HN 1.072 nan 8.190 nan 0.000 0.455 206 A N -0.140 122.684 122.820 0.007 0.000 2.206 206 A HA 0.000 4.320 4.320 -0.000 0.000 0.211 206 A C 2.151 179.741 177.584 0.010 0.000 1.158 206 A CA 1.316 53.358 52.037 0.008 0.000 0.761 206 A CB -0.241 18.762 19.000 0.005 0.000 0.801 206 A HN 0.690 nan 8.150 nan 0.000 0.473 207 S N -1.675 114.032 115.700 0.012 0.000 2.666 207 S HA 0.511 4.981 4.470 -0.000 0.000 0.239 207 S C 0.017 174.630 174.600 0.022 0.000 1.031 207 S CA -0.431 57.778 58.200 0.015 0.000 1.015 207 S CB -0.186 63.020 63.200 0.011 0.000 0.981 207 S HN 0.222 nan 8.310 nan 0.000 0.547 208 L N 1.587 122.824 121.223 0.022 0.000 2.362 208 L HA 0.614 4.954 4.340 -0.000 0.000 0.271 208 L C -0.467 176.426 176.870 0.039 0.000 1.002 208 L CA -0.474 54.383 54.840 0.029 0.000 0.818 208 L CB 2.212 44.283 42.059 0.020 0.000 1.298 208 L HN 0.226 nan 8.230 nan 0.000 0.420 209 E N 2.242 122.474 120.200 0.053 0.000 2.155 209 E HA 0.566 4.916 4.350 -0.000 0.000 0.264 209 E C -1.744 174.901 176.600 0.075 0.000 0.886 209 E CA -0.507 55.935 56.400 0.070 0.000 0.752 209 E CB 2.033 31.788 29.700 0.091 0.000 1.133 209 E HN 0.298 nan 8.360 nan 0.000 0.414 210 V N 2.538 122.490 119.914 0.062 0.000 2.735 210 V HA 0.892 5.011 4.120 -0.000 0.000 0.310 210 V C -0.636 175.479 176.094 0.034 0.000 1.061 210 V CA -0.494 61.839 62.300 0.056 0.000 0.913 210 V CB 1.645 33.478 31.823 0.016 0.000 1.005 210 V HN 0.822 nan 8.190 nan 0.000 0.428 211 A N 3.291 126.142 122.820 0.052 0.000 2.608 211 A HA 0.923 5.243 4.320 -0.000 0.000 0.292 211 A C -1.156 176.444 177.584 0.027 0.000 1.066 211 A CA -0.312 51.676 52.037 -0.081 0.000 0.676 211 A CB 1.988 20.814 19.000 -0.291 0.000 1.277 211 A HN 1.675 nan 8.150 nan 0.000 0.413 212 V N -1.254 118.599 119.914 -0.102 0.000 3.001 212 V HA 0.818 4.938 4.120 -0.000 0.000 0.314 212 V C -0.652 175.473 176.094 0.051 0.000 1.099 212 V CA -0.911 61.416 62.300 0.044 0.000 0.989 212 V CB 1.831 33.723 31.823 0.114 0.000 1.040 212 V HN 0.810 nan 8.190 nan 0.000 0.434 213 L N 2.371 123.695 121.223 0.170 0.000 2.321 213 L HA 0.445 4.785 4.340 -0.000 0.000 0.272 213 L C -0.525 176.417 176.870 0.118 0.000 1.050 213 L CA -0.215 54.749 54.840 0.207 0.000 0.893 213 L CB 0.881 43.095 42.059 0.258 0.000 1.272 213 L HN 0.804 nan 8.230 nan 0.000 0.435 214 D N 2.574 123.035 120.400 0.102 0.000 2.352 214 D HA 0.171 4.811 4.640 -0.000 0.000 0.245 214 D C 1.018 177.354 176.300 0.059 0.000 1.224 214 D CA -0.047 53.997 54.000 0.073 0.000 0.879 214 D CB 1.818 42.667 40.800 0.082 0.000 1.057 214 D HN 0.535 nan 8.370 nan 0.000 0.491 215 A N 4.170 126.999 122.820 0.014 0.000 2.178 215 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 215 A C 1.820 179.474 177.584 0.116 0.000 1.157 215 A CA 0.894 52.953 52.037 0.037 0.000 0.689 215 A CB -0.364 18.623 19.000 -0.022 0.000 0.787 215 A HN 0.594 nan 8.150 nan 0.000 0.465 216 N N -0.661 118.112 118.700 0.121 0.000 2.336 216 N HA 0.009 4.749 4.740 -0.000 0.000 0.189 216 N C 0.428 176.071 175.510 0.222 0.000 1.113 216 N CA -0.028 53.154 53.050 0.220 0.000 0.858 216 N CB 0.072 38.643 38.487 0.140 0.000 0.970 216 N HN 0.122 nan 8.380 nan 0.000 0.471 217 R N 0.712 121.283 120.500 0.117 0.000 2.490 217 R HA 0.156 4.496 4.340 -0.000 0.000 0.280 217 R C -1.604 174.643 176.300 -0.089 0.000 1.077 217 R CA -1.581 54.523 56.100 0.007 0.000 1.065 217 R CB 0.535 30.853 30.300 0.029 0.000 1.003 217 R HN 0.145 nan 8.270 nan 0.000 0.470 218 P HA -0.095 nan 4.420 nan 0.000 0.215 218 P C 0.843 178.075 177.300 -0.114 0.000 1.157 218 P CA 1.456 64.294 63.100 -0.437 0.000 0.868 218 P CB 0.367 31.831 31.700 -0.393 0.000 0.788 219 R N -2.107 118.359 120.500 -0.057 0.000 2.610 219 R HA 0.217 4.557 4.340 -0.000 0.000 0.171 219 R C 0.284 176.587 176.300 0.004 0.000 0.892 219 R CA -0.073 56.026 56.100 -0.001 0.000 1.086 219 R CB 0.622 30.915 30.300 -0.012 0.000 1.320 219 R HN -0.087 nan 8.270 nan 0.000 0.582 220 R N 0.908 121.410 120.500 0.003 0.000 2.205 220 R HA 0.311 4.651 4.340 -0.000 0.000 0.342 220 R C 0.302 176.653 176.300 0.084 0.000 1.058 220 R CA 0.182 56.304 56.100 0.038 0.000 0.904 220 R CB 1.631 31.952 30.300 0.036 0.000 1.089 220 R HN 0.301 nan 8.270 nan 0.000 0.471 221 A N 4.376 127.266 122.820 0.117 0.000 1.970 221 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 221 A C 0.567 178.271 177.584 0.200 0.000 1.170 221 A CA 0.343 52.464 52.037 0.140 0.000 0.645 221 A CB -0.036 19.045 19.000 0.134 0.000 0.816 221 A HN 0.633 nan 8.150 nan 0.000 0.447 222 F N 1.323 121.336 119.950 0.105 0.000 2.543 222 F HA 0.372 4.899 4.527 -0.000 0.000 0.375 222 F C 0.752 176.615 175.800 0.105 0.000 1.075 222 F CA 0.347 58.427 58.000 0.133 0.000 1.225 222 F CB 0.282 39.358 39.000 0.126 0.000 1.099 222 F HN 0.063 nan 8.300 nan 0.000 0.561 223 R N 6.109 126.377 120.500 -0.386 0.000 2.533 223 R HA 0.329 4.669 4.340 -0.000 0.000 0.288 223 R C -0.946 175.128 176.300 -0.377 0.000 1.039 223 R CA -0.926 55.040 56.100 -0.223 0.000 0.909 223 R CB 1.598 31.852 30.300 -0.077 0.000 1.195 223 R HN 0.724 nan 8.270 nan 0.000 0.438 224 R N 3.651 124.031 120.500 -0.200 0.000 2.308 224 R HA 0.376 4.716 4.340 -0.000 0.000 0.305 224 R C -0.137 176.130 176.300 -0.055 0.000 1.053 224 R CA -0.209 55.820 56.100 -0.120 0.000 0.957 224 R CB 0.921 31.238 30.300 0.027 0.000 1.022 224 R HN 0.443 nan 8.270 nan 0.000 0.461 225 I N 3.552 124.094 120.570 -0.046 0.000 2.347 225 I HA 0.159 4.329 4.170 -0.000 0.000 0.283 225 I C 0.380 176.495 176.117 -0.004 0.000 1.058 225 I CA -0.291 60.995 61.300 -0.024 0.000 1.202 225 I CB 1.147 39.126 38.000 -0.035 0.000 1.386 225 I HN 0.660 nan 8.210 nan 0.000 0.475 226 T N 1.303 115.861 114.554 0.005 0.000 2.910 226 T HA 0.811 5.161 4.350 -0.000 0.000 0.287 226 T C 0.823 175.529 174.700 0.009 0.000 1.050 226 T CA -0.068 62.040 62.100 0.013 0.000 1.011 226 T CB 1.750 70.633 68.868 0.024 0.000 1.195 226 T HN 0.759 nan 8.240 nan 0.000 0.540 227 G N 1.639 110.445 108.800 0.011 0.000 2.652 227 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.318 227 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.318 227 G C 1.342 176.244 174.900 0.004 0.000 1.295 227 G CA 2.180 47.284 45.100 0.008 0.000 0.999 227 G HN 1.952 nan 8.290 nan 0.000 0.548 228 S N 0.206 115.908 115.700 0.004 0.000 2.400 228 S HA 0.099 4.569 4.470 -0.000 0.000 0.232 228 S C 2.649 177.249 174.600 -0.001 0.000 1.025 228 S CA 2.354 60.555 58.200 0.001 0.000 0.993 228 S CB -0.664 62.538 63.200 0.002 0.000 0.808 228 S HN 1.955 nan 8.310 nan 0.000 0.478 229 A N 1.379 124.199 122.820 -0.000 0.000 1.969 229 A HA 0.170 4.490 4.320 -0.000 0.000 0.218 229 A C 2.167 179.746 177.584 -0.008 0.000 1.169 229 A CA 1.325 53.360 52.037 -0.003 0.000 0.635 229 A CB -0.623 18.376 19.000 -0.001 0.000 0.810 229 A HN 0.496 nan 8.150 nan 0.000 0.445 230 L N -0.693 120.525 121.223 -0.008 0.000 2.131 230 L HA -0.009 4.331 4.340 -0.000 0.000 0.206 230 L C 2.295 179.158 176.870 -0.013 0.000 1.087 230 L CA 2.138 56.971 54.840 -0.012 0.000 0.767 230 L CB -0.666 41.389 42.059 -0.007 0.000 0.917 230 L HN 0.492 nan 8.230 nan 0.000 0.441 231 Q N -0.513 119.282 119.800 -0.008 0.000 2.084 231 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 231 Q C 2.132 178.126 176.000 -0.011 0.000 0.978 231 Q CA 1.766 57.564 55.803 -0.008 0.000 0.844 231 Q CB -0.242 28.493 28.738 -0.005 0.000 0.898 231 Q HN 0.661 nan 8.270 nan 0.000 0.426 232 A N -0.492 122.322 122.820 -0.011 0.000 2.125 232 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 232 A C 1.524 179.099 177.584 -0.016 0.000 1.156 232 A CA 0.972 53.002 52.037 -0.011 0.000 0.671 232 A CB -0.064 18.931 19.000 -0.008 0.000 0.794 232 A HN 0.349 nan 8.150 nan 0.000 0.459 233 L N -1.363 119.847 121.223 -0.022 0.000 2.664 233 L HA 0.374 4.714 4.340 -0.000 0.000 0.233 233 L C 0.665 177.515 176.870 -0.033 0.000 1.113 233 L CA 0.506 55.328 54.840 -0.031 0.000 0.896 233 L CB 0.086 42.119 42.059 -0.042 0.000 1.163 233 L HN 0.261 nan 8.230 nan 0.000 0.497 234 L N 0.000 121.208 121.223 -0.026 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 234 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502