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 1ph8_1_A DATA FIRST_RESID 36 DATA SEQUENCE YEYVELAKAS LTSAQPQHFY AVVIDATFPY KTNQERYICS LKIVDPTLYL DATA SEQUENCE KQQKGAGDAS DYATLVLYAK RFEDLPIIHR AGDIIRVHRA TLRLYNGQRQ DATA SEQUENCE FNANVFYSSS WALFSTDKRS VTQEINNQDA VSDTTPFSFS SKHATIEKNE DATA SEQUENCE ISILQNLRKW ANQYFSSYSV ISSDMYTALN KAQAQKGDFD VVAKILQVHE DATA SEQUENCE LDEYTNELKL KDASGQVFYT LSLKLKFPHV RTGEVVRIRS ATYDETSTQK DATA SEQUENCE KVLILSHYSN IITFIQSSKL AKELRAKIQD DHSVEVASLK KNVSLNAVVL DATA SEQUENCE TEVDKKHAAL PSTSLQDLFH HADSDKELQA QDTFRTQFYV TKIEPSDVKE DATA SEQUENCE WVKGYDRKTK KSSSLKGASG KGDNIFQVQF LVKDASTQLN NNTYRVLLYT DATA SEQUENCE QDGLGANFFN VKADNLHKNA DARKKLEDSA ELLTKFNSYV DAVVERRNGF DATA SEQUENCE YLIKDTKLIY 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 36 Y HA 0.000 nan 4.550 nan 0.000 0.201 36 Y C 0.000 175.682 175.900 -0.364 0.000 1.272 36 Y CA 0.000 57.853 58.100 -0.411 0.000 1.940 36 Y CB 0.000 38.066 38.460 -0.656 0.000 1.050 37 E N 2.034 122.155 120.200 -0.132 0.000 2.171 37 E HA 0.544 4.897 4.350 0.005 0.000 0.271 37 E C -1.922 174.585 176.600 -0.156 0.000 0.916 37 E CA -0.701 55.648 56.400 -0.086 0.000 0.774 37 E CB 0.970 30.673 29.700 0.005 0.000 1.128 37 E HN 0.407 nan 8.360 nan 0.000 0.403 38 Y N 2.249 122.690 120.300 0.235 0.000 2.331 38 Y HA 0.469 5.021 4.550 0.003 0.000 0.338 38 Y C -0.102 175.909 175.900 0.185 0.000 0.992 38 Y CA -0.912 57.344 58.100 0.259 0.000 1.121 38 Y CB 1.580 40.218 38.460 0.296 0.000 1.184 38 Y HN 0.278 nan 8.280 nan 0.000 0.469 39 V N 3.995 124.097 119.914 0.315 0.000 2.630 39 V HA 0.382 4.505 4.120 0.005 0.000 0.305 39 V C -0.351 175.852 176.094 0.183 0.000 1.046 39 V CA -0.752 61.671 62.300 0.204 0.000 0.934 39 V CB 1.606 33.523 31.823 0.157 0.000 1.003 39 V HN 0.837 nan 8.190 nan 0.000 0.451 40 E N 4.264 124.523 120.200 0.097 0.000 2.383 40 E HA 0.190 4.543 4.350 0.005 0.000 0.264 40 E C 0.979 177.587 176.600 0.012 0.000 1.050 40 E CA -0.201 56.216 56.400 0.028 0.000 0.896 40 E CB 1.143 30.837 29.700 -0.011 0.000 0.982 40 E HN 0.638 nan 8.360 nan 0.000 0.424 41 L N 1.728 122.913 121.223 -0.064 0.000 2.051 41 L HA -0.309 4.034 4.340 0.005 0.000 0.214 41 L C 2.130 179.048 176.870 0.080 0.000 1.076 41 L CA 1.707 56.527 54.840 -0.034 0.000 0.758 41 L CB -0.556 41.447 42.059 -0.092 0.000 0.890 41 L HN 0.638 nan 8.230 nan 0.000 0.433 42 A N -0.627 122.209 122.820 0.027 0.000 2.167 42 A HA -0.069 4.254 4.320 0.005 0.000 0.214 42 A C 2.045 179.644 177.584 0.025 0.000 1.151 42 A CA 0.805 52.854 52.037 0.021 0.000 0.735 42 A CB -0.119 18.881 19.000 0.000 0.000 0.802 42 A HN 0.371 nan 8.150 nan 0.000 0.467 43 K N -0.129 120.294 120.400 0.038 0.000 2.358 43 K HA 0.354 4.677 4.320 0.005 0.000 0.197 43 K C 0.520 177.156 176.600 0.059 0.000 1.025 43 K CA 0.279 56.589 56.287 0.038 0.000 1.104 43 K CB 0.388 32.908 32.500 0.033 0.000 0.855 43 K HN 0.360 nan 8.250 nan 0.000 0.531 44 A N 1.845 124.725 122.820 0.100 0.000 2.477 44 A HA 0.077 4.400 4.320 0.005 0.000 0.246 44 A C 0.302 177.926 177.584 0.065 0.000 1.078 44 A CA 0.015 52.134 52.037 0.137 0.000 0.770 44 A CB 0.427 19.613 19.000 0.310 0.000 1.011 44 A HN 0.154 nan 8.150 nan 0.000 0.494 45 S N 1.316 117.047 115.700 0.053 0.000 2.533 45 S HA 0.238 4.711 4.470 0.005 0.000 0.282 45 S C 0.816 175.410 174.600 -0.010 0.000 1.304 45 S CA -0.382 57.828 58.200 0.016 0.000 1.063 45 S CB -0.170 63.039 63.200 0.015 0.000 0.881 45 S HN 0.557 nan 8.310 nan 0.000 0.493 46 L N 4.130 125.336 121.223 -0.028 0.000 2.585 46 L HA 0.116 4.459 4.340 0.005 0.000 0.226 46 L C 2.220 179.071 176.870 -0.031 0.000 1.113 46 L CA 0.611 55.422 54.840 -0.049 0.000 0.876 46 L CB -0.171 41.856 42.059 -0.055 0.000 1.072 46 L HN 0.873 nan 8.230 nan 0.000 0.468 47 T N -5.209 109.335 114.554 -0.018 0.000 3.071 47 T HA -0.067 4.286 4.350 0.005 0.000 0.239 47 T C 2.080 176.776 174.700 -0.007 0.000 0.997 47 T CA 0.633 62.726 62.100 -0.012 0.000 1.134 47 T CB -0.276 68.586 68.868 -0.010 0.000 0.928 47 T HN 0.217 nan 8.240 nan 0.000 0.453 48 S N 2.972 118.669 115.700 -0.004 0.000 2.392 48 S HA -0.076 4.397 4.470 0.005 0.000 0.232 48 S C 2.107 176.707 174.600 0.000 0.000 1.041 48 S CA 1.805 60.004 58.200 -0.002 0.000 1.026 48 S CB -1.396 61.803 63.200 -0.000 0.000 0.845 48 S HN 1.802 nan 8.310 nan 0.000 0.465 49 A N -1.285 121.536 122.820 0.002 0.000 2.816 49 A HA -0.200 4.123 4.320 0.005 0.000 0.270 49 A C 0.398 177.991 177.584 0.015 0.000 1.413 49 A CA 1.429 53.470 52.037 0.007 0.000 0.866 49 A CB -2.163 16.839 19.000 0.002 0.000 1.032 49 A HN 0.653 nan 8.150 nan 0.000 0.642 50 Q N -0.844 118.964 119.800 0.013 0.000 2.193 50 Q HA 0.591 4.934 4.340 0.005 0.000 0.246 50 Q C -2.532 173.474 176.000 0.010 0.000 0.959 50 Q CA -1.990 53.818 55.803 0.008 0.000 0.904 50 Q CB 0.348 29.081 28.738 -0.007 0.000 1.238 50 Q HN 0.335 nan 8.270 nan 0.000 0.469 51 P HA 0.031 nan 4.420 nan 0.000 0.266 51 P C -1.102 176.089 177.300 -0.182 0.000 1.215 51 P CA 0.328 63.422 63.100 -0.009 0.000 0.763 51 P CB 0.497 32.223 31.700 0.043 0.000 0.806 52 Q N 2.127 121.839 119.800 -0.147 0.000 2.387 52 Q HA 0.449 4.792 4.340 0.005 0.000 0.273 52 Q C -0.424 175.422 176.000 -0.255 0.000 1.089 52 Q CA -0.842 54.798 55.803 -0.271 0.000 0.824 52 Q CB 2.069 30.858 28.738 0.084 0.000 1.367 52 Q HN 0.575 nan 8.270 nan 0.000 0.443 53 H N 0.941 120.115 119.070 0.173 0.000 2.679 53 H HA 0.699 5.259 4.556 0.005 0.000 0.367 53 H C -0.802 174.732 175.328 0.343 0.000 1.162 53 H CA -0.668 55.462 56.048 0.136 0.000 1.181 53 H CB 1.426 31.188 29.762 0.001 0.000 1.693 53 H HN 0.644 nan 8.280 nan 0.000 0.538 54 F N -0.938 119.271 119.950 0.431 0.000 2.807 54 F HA 0.532 5.062 4.527 0.006 0.000 0.316 54 F C -2.359 173.509 175.800 0.113 0.000 1.162 54 F CA -1.270 56.920 58.000 0.317 0.000 0.910 54 F CB 0.981 39.988 39.000 0.012 0.000 1.314 54 F HN 0.279 nan 8.300 nan 0.000 0.454 55 Y N 1.143 121.610 120.300 0.279 0.000 2.446 55 Y HA 0.876 5.429 4.550 0.004 0.000 0.338 55 Y C 0.080 176.105 175.900 0.208 0.000 1.055 55 Y CA -0.302 57.844 58.100 0.076 0.000 1.101 55 Y CB 2.116 40.489 38.460 -0.144 0.000 1.221 55 Y HN 1.085 nan 8.280 nan 0.000 0.460 56 A N 1.210 124.222 122.820 0.318 0.000 2.601 56 A HA 0.704 5.027 4.320 0.005 0.000 0.291 56 A C -2.068 175.657 177.584 0.236 0.000 1.075 56 A CA -0.729 51.447 52.037 0.232 0.000 0.671 56 A CB 0.767 19.898 19.000 0.219 0.000 1.277 56 A HN 0.392 nan 8.150 nan 0.000 0.417 57 V N 1.179 121.246 119.914 0.255 0.000 2.407 57 V HA 0.406 4.529 4.120 0.005 0.000 0.278 57 V C 0.057 176.332 176.094 0.301 0.000 1.037 57 V CA -0.510 61.989 62.300 0.331 0.000 0.900 57 V CB 1.341 33.475 31.823 0.518 0.000 0.983 57 V HN 0.640 nan 8.190 nan 0.000 0.459 58 V N 6.794 126.855 119.914 0.245 0.000 2.461 58 V HA 0.244 4.367 4.120 0.005 0.000 0.275 58 V C 0.935 177.170 176.094 0.236 0.000 1.047 58 V CA 0.174 62.587 62.300 0.187 0.000 0.955 58 V CB 1.139 33.025 31.823 0.105 0.000 0.988 58 V HN 0.901 nan 8.190 nan 0.000 0.471 59 I N 0.012 120.711 120.570 0.215 0.000 4.227 59 I HA 0.597 4.770 4.170 0.005 0.000 0.334 59 I C 0.144 176.319 176.117 0.098 0.000 1.341 59 I CA 0.199 61.649 61.300 0.251 0.000 1.123 59 I CB 0.891 39.059 38.000 0.281 0.000 1.097 59 I HN 0.597 nan 8.210 nan 0.000 0.399 60 D N 1.064 121.485 120.400 0.034 0.000 2.706 60 D HA 0.750 5.393 4.640 0.005 0.000 0.227 60 D C -1.592 174.700 176.300 -0.013 0.000 1.233 60 D CA 0.009 54.002 54.000 -0.012 0.000 0.768 60 D CB 2.383 43.148 40.800 -0.058 0.000 1.490 60 D HN 0.390 nan 8.370 nan 0.000 0.458 61 A N 1.077 123.897 122.820 -0.001 0.000 2.582 61 A HA 0.652 4.975 4.320 0.005 0.000 0.297 61 A C -0.285 177.328 177.584 0.049 0.000 1.059 61 A CA -0.348 51.690 52.037 0.001 0.000 0.705 61 A CB 0.921 19.896 19.000 -0.040 0.000 1.279 61 A HN 0.636 nan 8.150 nan 0.000 0.404 62 T N -0.714 113.882 114.554 0.071 0.000 2.849 62 T HA 0.600 4.953 4.350 0.005 0.000 0.284 62 T C 0.062 174.884 174.700 0.203 0.000 1.004 62 T CA -0.245 61.948 62.100 0.155 0.000 1.021 62 T CB 0.445 69.412 68.868 0.164 0.000 1.013 62 T HN 0.868 nan 8.240 nan 0.000 0.527 63 F N 2.272 122.321 119.950 0.165 0.000 2.410 63 F HA 0.428 4.958 4.527 0.005 0.000 0.334 63 F C -2.218 173.732 175.800 0.250 0.000 1.134 63 F CA -2.311 55.796 58.000 0.179 0.000 1.227 63 F CB 0.595 39.729 39.000 0.223 0.000 1.194 63 F HN 0.387 nan 8.300 nan 0.000 0.571 64 P HA 0.045 nan 4.420 nan 0.000 0.267 64 P C -1.801 175.823 177.300 0.539 0.000 1.209 64 P CA 0.692 63.794 63.100 0.003 0.000 0.763 64 P CB -0.082 31.330 31.700 -0.480 0.000 0.816 65 Y N 0.855 121.357 120.300 0.337 0.000 2.545 65 Y HA 0.627 5.180 4.550 0.005 0.000 0.348 65 Y C -0.318 175.800 175.900 0.363 0.000 1.002 65 Y CA -1.975 56.357 58.100 0.387 0.000 1.039 65 Y CB 1.366 39.895 38.460 0.115 0.000 1.271 65 Y HN 0.071 nan 8.280 nan 0.000 0.467 66 K N 0.665 121.292 120.400 0.378 0.000 2.174 66 K HA 0.339 4.662 4.320 0.005 0.000 0.275 66 K C 0.366 177.008 176.600 0.069 0.000 1.015 66 K CA 0.408 56.618 56.287 -0.130 0.000 0.933 66 K CB 1.066 33.408 32.500 -0.262 0.000 1.025 66 K HN 1.031 nan 8.250 nan 0.000 0.463 67 T N -0.605 113.886 114.554 -0.105 0.000 2.999 67 T HA 0.088 4.441 4.350 0.005 0.000 0.247 67 T C 0.263 174.962 174.700 -0.000 0.000 1.012 67 T CA 0.115 62.238 62.100 0.039 0.000 1.048 67 T CB -0.249 68.623 68.868 0.007 0.000 1.020 67 T HN 0.789 nan 8.240 nan 0.000 0.478 68 N N -0.408 118.237 118.700 -0.092 0.000 3.243 68 N HA 0.234 4.977 4.740 0.005 0.000 0.280 68 N C -0.240 175.199 175.510 -0.119 0.000 1.545 68 N CA -1.003 52.003 53.050 -0.073 0.000 0.854 68 N CB 0.461 38.919 38.487 -0.049 0.000 1.612 68 N HN -0.143 nan 8.380 nan 0.000 0.577 69 Q N -0.370 119.384 119.800 -0.077 0.000 2.541 69 Q HA -0.096 4.247 4.340 0.005 0.000 0.216 69 Q C -0.341 175.617 176.000 -0.070 0.000 0.968 69 Q CA 1.131 56.895 55.803 -0.066 0.000 0.989 69 Q CB -0.403 28.312 28.738 -0.037 0.000 0.991 69 Q HN 0.804 nan 8.270 nan 0.000 0.549 70 E N -2.753 117.379 120.200 -0.113 0.000 2.318 70 E HA 0.106 4.459 4.350 0.005 0.000 0.180 70 E C -0.031 176.508 176.600 -0.101 0.000 0.931 70 E CA -0.248 56.104 56.400 -0.079 0.000 1.396 70 E CB 0.285 29.941 29.700 -0.072 0.000 2.229 70 E HN -0.130 nan 8.360 nan 0.000 0.855 71 R N 0.540 120.925 120.500 -0.191 0.000 2.670 71 R HA 0.585 4.928 4.340 0.005 0.000 0.289 71 R C -1.934 174.194 176.300 -0.287 0.000 0.965 71 R CA -0.426 55.597 56.100 -0.129 0.000 0.899 71 R CB 1.042 31.308 30.300 -0.058 0.000 1.173 71 R HN 0.037 nan 8.270 nan 0.000 0.456 72 Y N 2.672 122.967 120.300 -0.007 0.000 2.524 72 Y HA 0.650 5.203 4.550 0.005 0.000 0.344 72 Y C -0.026 175.749 175.900 -0.208 0.000 1.012 72 Y CA -0.764 57.286 58.100 -0.085 0.000 1.068 72 Y CB 1.759 40.231 38.460 0.021 0.000 1.249 72 Y HN 0.318 nan 8.280 nan 0.000 0.468 73 I N 1.350 121.710 120.570 -0.351 0.000 2.894 73 I HA 0.475 4.648 4.170 0.005 0.000 0.302 73 I C -1.442 174.454 176.117 -0.367 0.000 1.188 73 I CA -0.790 60.227 61.300 -0.471 0.000 1.014 73 I CB 2.426 40.043 38.000 -0.639 0.000 1.242 73 I HN 0.618 nan 8.210 nan 0.000 0.430 74 C N 3.720 122.874 119.300 -0.242 0.000 2.571 74 C HA 0.584 5.047 4.460 0.005 0.000 0.343 74 C C -0.160 174.766 174.990 -0.107 0.000 1.082 74 C CA -0.386 58.561 59.018 -0.118 0.000 1.339 74 C CB 0.386 27.987 27.740 -0.232 0.000 1.893 74 C HN 0.796 nan 8.230 nan 0.000 0.445 75 S N 6.698 122.398 115.700 -0.000 0.000 2.457 75 S HA 0.810 5.284 4.470 0.005 0.000 0.289 75 S C -0.445 174.154 174.600 -0.001 0.000 1.163 75 S CA -0.453 57.742 58.200 -0.007 0.000 1.078 75 S CB 0.202 63.421 63.200 0.032 0.000 0.987 75 S HN 0.829 nan 8.310 nan 0.000 0.482 76 L N 2.133 123.355 121.223 -0.002 0.000 2.283 76 L HA 0.741 5.084 4.340 0.005 0.000 0.259 76 L C -0.745 176.139 176.870 0.024 0.000 1.027 76 L CA -1.363 53.476 54.840 -0.001 0.000 0.828 76 L CB 1.580 43.626 42.059 -0.022 0.000 1.380 76 L HN 0.393 nan 8.230 nan 0.000 0.425 77 K N 2.207 122.595 120.400 -0.020 0.000 2.206 77 K HA 0.717 5.040 4.320 0.005 0.000 0.264 77 K C -0.996 175.640 176.600 0.060 0.000 0.967 77 K CA -0.464 55.789 56.287 -0.057 0.000 0.844 77 K CB 2.330 34.594 32.500 -0.392 0.000 1.099 77 K HN 0.634 nan 8.250 nan 0.000 0.441 78 I N -0.394 120.265 120.570 0.148 0.000 2.785 78 I HA 0.717 4.890 4.170 0.005 0.000 0.302 78 I C -0.420 175.818 176.117 0.201 0.000 1.069 78 I CA -1.238 60.163 61.300 0.170 0.000 1.045 78 I CB 1.897 39.973 38.000 0.126 0.000 1.236 78 I HN 0.361 nan 8.210 nan 0.000 0.429 79 V N 0.643 120.680 119.914 0.205 0.000 3.181 79 V HA 0.878 5.001 4.120 0.005 0.000 0.308 79 V C -1.630 174.474 176.094 0.018 0.000 1.214 79 V CA -0.315 62.092 62.300 0.179 0.000 1.053 79 V CB 2.034 34.040 31.823 0.304 0.000 1.069 79 V HN 1.123 nan 8.190 nan 0.000 0.441 80 D N -0.255 120.015 120.400 -0.216 0.000 2.692 80 D HA 0.475 5.118 4.640 0.005 0.000 0.290 80 D C -2.771 172.916 176.300 -1.021 0.000 1.281 80 D CA -1.413 52.151 54.000 -0.725 0.000 0.804 80 D CB 1.092 41.663 40.800 -0.382 0.000 1.331 80 D HN 0.282 nan 8.370 nan 0.000 0.432 81 P HA -0.111 nan 4.420 nan 0.000 0.221 81 P C 1.071 178.275 177.300 -0.161 0.000 1.141 81 P CA 2.608 65.135 63.100 -0.956 0.000 0.794 81 P CB 0.043 31.251 31.700 -0.820 0.000 0.764 82 T N -5.534 108.950 114.554 -0.117 0.000 3.069 82 T HA 0.280 4.633 4.350 0.005 0.000 0.252 82 T C 0.200 174.932 174.700 0.054 0.000 1.053 82 T CA -0.175 61.935 62.100 0.016 0.000 0.964 82 T CB -0.133 68.717 68.868 -0.030 0.000 1.005 82 T HN -0.091 nan 8.240 nan 0.000 0.532 83 L N 1.607 122.898 121.223 0.112 0.000 2.680 83 L HA 0.490 4.833 4.340 0.005 0.000 0.260 83 L C -0.899 176.088 176.870 0.195 0.000 0.975 83 L CA -0.940 53.940 54.840 0.067 0.000 0.920 83 L CB 1.185 43.263 42.059 0.030 0.000 1.234 83 L HN 0.343 nan 8.230 nan 0.000 0.429 84 Y N 3.860 124.154 120.300 -0.011 0.000 2.786 84 Y HA 0.646 5.197 4.550 0.002 0.000 0.307 84 Y C -1.245 174.675 175.900 0.033 0.000 0.927 84 Y CA -0.744 57.359 58.100 0.004 0.000 1.089 84 Y CB 0.195 38.572 38.460 -0.139 0.000 1.441 84 Y HN 0.315 nan 8.280 nan 0.000 0.584 85 L N 1.977 122.890 121.223 -0.516 0.000 2.472 85 L HA 0.542 4.885 4.340 0.005 0.000 0.260 85 L C -0.926 175.780 176.870 -0.273 0.000 0.963 85 L CA -0.999 53.620 54.840 -0.368 0.000 0.829 85 L CB 2.355 44.081 42.059 -0.556 0.000 1.348 85 L HN 0.089 nan 8.230 nan 0.000 0.408 86 K N 2.015 122.323 120.400 -0.153 0.000 2.168 86 K HA 0.272 4.595 4.320 0.005 0.000 0.258 86 K C -0.456 176.080 176.600 -0.106 0.000 1.010 86 K CA -0.463 55.751 56.287 -0.121 0.000 0.929 86 K CB 0.426 32.878 32.500 -0.080 0.000 0.998 86 K HN 0.552 nan 8.250 nan 0.000 0.479 87 Q N 3.074 122.822 119.800 -0.087 0.000 2.457 87 Q HA -0.146 4.197 4.340 0.005 0.000 0.285 87 Q C -0.284 175.691 176.000 -0.041 0.000 1.275 87 Q CA 0.482 56.247 55.803 -0.064 0.000 0.992 87 Q CB -0.352 28.355 28.738 -0.051 0.000 1.334 87 Q HN 0.371 nan 8.270 nan 0.000 0.460 88 Q N 1.485 121.265 119.800 -0.034 0.000 2.271 88 Q HA 0.117 4.460 4.340 0.005 0.000 0.273 88 Q C -0.022 175.980 176.000 0.003 0.000 1.051 88 Q CA 0.159 55.959 55.803 -0.005 0.000 0.901 88 Q CB 1.098 29.847 28.738 0.019 0.000 1.174 88 Q HN 0.447 nan 8.270 nan 0.000 0.385 89 K N 2.285 122.687 120.400 0.004 0.000 2.159 89 K HA 0.080 4.403 4.320 0.005 0.000 0.154 89 K C 0.630 177.231 176.600 0.002 0.000 2.479 89 K CA 0.926 57.216 56.287 0.005 0.000 1.260 89 K CB -0.636 31.864 32.500 -0.001 0.000 2.751 89 K HN 0.635 nan 8.250 nan 0.000 0.414 90 G N -0.106 108.692 108.800 -0.004 0.000 3.342 90 G HA2 0.419 4.382 3.960 0.005 0.000 0.252 90 G HA3 0.419 4.382 3.960 0.005 0.000 0.252 90 G C 1.042 175.937 174.900 -0.007 0.000 1.011 90 G CA 0.471 45.568 45.100 -0.005 0.000 0.869 90 G HN 0.360 nan 8.290 nan 0.000 0.514 91 A N 0.303 123.118 122.820 -0.008 0.000 2.015 91 A HA 0.402 4.725 4.320 0.005 0.000 0.219 91 A C 2.219 179.803 177.584 -0.000 0.000 1.163 91 A CA 1.712 53.742 52.037 -0.011 0.000 0.646 91 A CB -0.534 18.454 19.000 -0.020 0.000 0.806 91 A HN 1.587 nan 8.150 nan 0.000 0.448 92 G N -1.291 107.514 108.800 0.009 0.000 2.143 92 G HA2 -0.281 3.682 3.960 0.005 0.000 0.248 92 G HA3 -0.281 3.682 3.960 0.005 0.000 0.248 92 G C 0.222 175.143 174.900 0.034 0.000 0.991 92 G CA 0.994 46.104 45.100 0.016 0.000 0.689 92 G HN 1.100 nan 8.290 nan 0.000 0.522 93 D N -2.034 118.392 120.400 0.042 0.000 3.017 93 D HA -0.126 4.517 4.640 0.005 0.000 0.220 93 D C 0.783 177.119 176.300 0.062 0.000 1.141 93 D CA 1.367 55.412 54.000 0.075 0.000 0.848 93 D CB -1.266 39.607 40.800 0.122 0.000 1.102 93 D HN 1.790 nan 8.370 nan 0.000 0.427 94 A N -0.077 122.762 122.820 0.033 0.000 2.406 94 A HA 0.513 4.836 4.320 0.005 0.000 0.243 94 A C 0.571 178.181 177.584 0.043 0.000 1.082 94 A CA 0.313 52.376 52.037 0.042 0.000 0.786 94 A CB 0.694 19.708 19.000 0.025 0.000 1.029 94 A HN 0.244 nan 8.150 nan 0.000 0.495 95 S N 0.707 116.469 115.700 0.103 0.000 2.525 95 S HA 0.391 4.864 4.470 0.005 0.000 0.278 95 S C -0.461 174.219 174.600 0.133 0.000 1.234 95 S CA -0.515 57.778 58.200 0.154 0.000 1.058 95 S CB 1.023 64.384 63.200 0.269 0.000 0.983 95 S HN 0.738 nan 8.310 nan 0.000 0.495 96 D N 1.101 121.532 120.400 0.051 0.000 2.198 96 D HA 0.596 5.239 4.640 0.005 0.000 0.247 96 D C -1.068 175.259 176.300 0.044 0.000 1.010 96 D CA -0.269 53.670 54.000 -0.102 0.000 0.880 96 D CB 1.013 41.724 40.800 -0.148 0.000 1.209 96 D HN 0.547 nan 8.370 nan 0.000 0.451 97 Y N -0.717 119.620 120.300 0.061 0.000 2.713 97 Y HA 0.704 5.257 4.550 0.006 0.000 0.335 97 Y C -1.438 174.513 175.900 0.085 0.000 1.222 97 Y CA -1.483 56.671 58.100 0.091 0.000 1.061 97 Y CB 0.396 38.931 38.460 0.126 0.000 1.314 97 Y HN 0.341 nan 8.280 nan 0.000 0.453 98 A N 0.735 123.774 122.820 0.365 0.000 2.299 98 A HA 0.866 5.189 4.320 0.005 0.000 0.332 98 A C -0.354 177.469 177.584 0.397 0.000 1.131 98 A CA -0.233 51.990 52.037 0.310 0.000 0.844 98 A CB 0.715 19.900 19.000 0.309 0.000 1.251 98 A HN 1.157 nan 8.150 nan 0.000 0.486 99 T N -1.040 113.721 114.554 0.344 0.000 2.885 99 T HA 0.614 4.967 4.350 0.005 0.000 0.285 99 T C -0.844 174.037 174.700 0.302 0.000 1.019 99 T CA -0.563 61.712 62.100 0.292 0.000 1.010 99 T CB 1.221 70.246 68.868 0.261 0.000 1.022 99 T HN 0.896 nan 8.240 nan 0.000 0.466 100 L N 2.776 124.134 121.223 0.225 0.000 2.356 100 L HA 0.753 5.096 4.340 0.005 0.000 0.277 100 L C -1.343 175.592 176.870 0.108 0.000 0.996 100 L CA -0.746 54.234 54.840 0.233 0.000 0.822 100 L CB 1.860 44.050 42.059 0.218 0.000 1.256 100 L HN 0.677 nan 8.230 nan 0.000 0.413 101 V N 6.494 126.464 119.914 0.094 0.000 2.376 101 V HA 0.447 4.570 4.120 0.005 0.000 0.287 101 V C -0.187 175.825 176.094 -0.136 0.000 1.015 101 V CA -0.543 61.710 62.300 -0.078 0.000 0.834 101 V CB 1.337 33.110 31.823 -0.084 0.000 1.001 101 V HN 0.602 nan 8.190 nan 0.000 0.428 102 L N 5.342 126.426 121.223 -0.231 0.000 2.295 102 L HA 0.606 4.949 4.340 0.005 0.000 0.285 102 L C -0.967 175.749 176.870 -0.258 0.000 1.035 102 L CA -0.520 54.238 54.840 -0.136 0.000 0.806 102 L CB 1.152 43.133 42.059 -0.130 0.000 1.214 102 L HN 0.508 nan 8.230 nan 0.000 0.426 103 Y N 1.682 122.055 120.300 0.121 0.000 2.446 103 Y HA 0.783 5.336 4.550 0.004 0.000 0.338 103 Y C 0.272 176.398 175.900 0.377 0.000 1.055 103 Y CA -0.581 57.659 58.100 0.233 0.000 1.101 103 Y CB 2.181 40.852 38.460 0.352 0.000 1.221 103 Y HN 0.659 nan 8.280 nan 0.000 0.460 104 A N 1.671 124.825 122.820 0.556 0.000 2.599 104 A HA 0.596 4.919 4.320 0.005 0.000 0.290 104 A C -0.528 177.278 177.584 0.370 0.000 1.101 104 A CA -1.002 51.342 52.037 0.511 0.000 0.674 104 A CB 1.501 20.667 19.000 0.277 0.000 1.277 104 A HN 0.803 nan 8.150 nan 0.000 0.419 105 K N -0.394 120.176 120.400 0.283 0.000 2.354 105 K HA 0.198 4.521 4.320 0.005 0.000 0.194 105 K C -0.004 176.779 176.600 0.304 0.000 1.038 105 K CA 0.537 56.953 56.287 0.214 0.000 1.052 105 K CB 0.458 33.009 32.500 0.084 0.000 0.861 105 K HN 0.538 nan 8.250 nan 0.000 0.535 106 R N -0.389 120.187 120.500 0.126 0.000 2.686 106 R HA 0.182 4.525 4.340 0.005 0.000 0.283 106 R C -0.047 175.949 176.300 -0.507 0.000 0.978 106 R CA -0.516 55.486 56.100 -0.164 0.000 0.897 106 R CB 0.916 31.187 30.300 -0.049 0.000 1.192 106 R HN -0.100 nan 8.270 nan 0.000 0.457 107 F N 3.341 122.609 119.950 -1.138 0.000 2.091 107 F HA -0.223 4.308 4.527 0.006 0.000 0.299 107 F C 1.986 177.577 175.800 -0.349 0.000 1.103 107 F CA 1.982 59.483 58.000 -0.832 0.000 1.228 107 F CB 0.282 38.918 39.000 -0.607 0.000 0.984 107 F HN 0.577 nan 8.300 nan 0.000 0.477 108 E N -0.531 119.528 120.200 -0.235 0.000 2.463 108 E HA -0.182 4.171 4.350 0.005 0.000 0.201 108 E C 0.728 177.220 176.600 -0.180 0.000 1.045 108 E CA 1.020 57.287 56.400 -0.221 0.000 0.872 108 E CB -0.824 28.832 29.700 -0.073 0.000 0.797 108 E HN 0.519 nan 8.360 nan 0.000 0.538 109 D N 0.568 120.883 120.400 -0.141 0.000 2.340 109 D HA 0.200 4.843 4.640 0.005 0.000 0.217 109 D C 0.266 176.712 176.300 0.243 0.000 1.081 109 D CA 0.094 54.106 54.000 0.020 0.000 0.842 109 D CB 0.521 41.344 40.800 0.039 0.000 0.934 109 D HN 0.173 nan 8.370 nan 0.000 0.511 110 L N 1.565 122.773 121.223 -0.025 0.000 2.342 110 L HA 0.400 4.743 4.340 0.005 0.000 0.271 110 L C -2.339 174.166 176.870 -0.609 0.000 1.008 110 L CA -2.061 52.622 54.840 -0.263 0.000 0.818 110 L CB 2.458 44.281 42.059 -0.393 0.000 1.296 110 L HN -0.283 nan 8.230 nan 0.000 0.427 111 P HA 0.219 nan 4.420 nan 0.000 0.281 111 P C -0.780 176.050 177.300 -0.783 0.000 1.252 111 P CA -0.060 62.247 63.100 -1.322 0.000 0.778 111 P CB 1.015 31.663 31.700 -1.752 0.000 0.895 112 I N 4.832 125.034 120.570 -0.613 0.000 2.291 112 I HA 0.195 4.368 4.170 0.005 0.000 0.290 112 I C 0.582 176.425 176.117 -0.456 0.000 1.050 112 I CA -0.660 60.277 61.300 -0.605 0.000 1.245 112 I CB 0.567 38.207 38.000 -0.601 0.000 1.405 112 I HN 0.109 nan 8.210 nan 0.000 0.478 113 I N 7.032 127.401 120.570 -0.335 0.000 2.281 113 I HA 0.102 4.275 4.170 0.005 0.000 0.293 113 I C 1.066 177.124 176.117 -0.098 0.000 1.085 113 I CA -0.071 61.124 61.300 -0.174 0.000 1.257 113 I CB 0.300 38.235 38.000 -0.108 0.000 1.430 113 I HN 0.594 nan 8.210 nan 0.000 0.489 114 H N 5.116 124.142 119.070 -0.073 0.000 2.486 114 H HA 0.222 4.781 4.556 0.005 0.000 0.287 114 H C 0.810 176.081 175.328 -0.096 0.000 1.010 114 H CA 0.544 56.475 56.048 -0.195 0.000 1.324 114 H CB 0.649 30.098 29.762 -0.522 0.000 1.446 114 H HN 0.457 nan 8.280 nan 0.000 0.537 115 R N 0.520 121.043 120.500 0.038 0.000 2.621 115 R HA 0.571 4.914 4.340 0.005 0.000 0.292 115 R C -1.084 175.176 176.300 -0.068 0.000 0.969 115 R CA -0.654 55.428 56.100 -0.029 0.000 0.887 115 R CB 1.625 31.904 30.300 -0.034 0.000 1.180 115 R HN 0.087 nan 8.270 nan 0.000 0.450 116 A N 1.731 124.453 122.820 -0.163 0.000 2.327 116 A HA 0.561 4.884 4.320 0.005 0.000 0.283 116 A C 0.970 178.436 177.584 -0.196 0.000 1.127 116 A CA 0.504 52.483 52.037 -0.096 0.000 0.810 116 A CB 0.769 19.687 19.000 -0.135 0.000 1.066 116 A HN 1.077 nan 8.150 nan 0.000 0.492 117 G N 1.523 110.271 108.800 -0.087 0.000 2.278 117 G HA2 -0.161 3.802 3.960 0.005 0.000 0.210 117 G HA3 -0.161 3.802 3.960 0.005 0.000 0.210 117 G C 0.091 174.964 174.900 -0.045 0.000 1.000 117 G CA 0.192 45.063 45.100 -0.381 0.000 0.635 117 G HN 0.735 nan 8.290 nan 0.000 0.495 118 D N 0.350 120.770 120.400 0.034 0.000 2.372 118 D HA 0.484 5.127 4.640 0.005 0.000 0.243 118 D C 0.836 177.263 176.300 0.212 0.000 1.297 118 D CA 0.396 54.487 54.000 0.152 0.000 0.958 118 D CB 0.769 41.702 40.800 0.222 0.000 1.114 118 D HN 0.330 nan 8.370 nan 0.000 0.496 119 I N 0.845 121.577 120.570 0.271 0.000 2.530 119 I HA 0.418 4.591 4.170 0.005 0.000 0.297 119 I C -0.145 176.130 176.117 0.264 0.000 1.011 119 I CA -0.790 60.679 61.300 0.282 0.000 1.107 119 I CB 2.219 40.407 38.000 0.313 0.000 1.285 119 I HN 0.123 nan 8.210 nan 0.000 0.436 120 I N 5.327 126.010 120.570 0.188 0.000 2.582 120 I HA 0.459 4.632 4.170 0.005 0.000 0.292 120 I C -0.895 175.184 176.117 -0.064 0.000 1.066 120 I CA -0.630 60.716 61.300 0.077 0.000 1.053 120 I CB 1.873 39.883 38.000 0.017 0.000 1.241 120 I HN 0.614 nan 8.210 nan 0.000 0.421 121 R N 6.743 127.121 120.500 -0.203 0.000 2.445 121 R HA 0.723 5.066 4.340 0.005 0.000 0.308 121 R C -1.929 174.078 176.300 -0.488 0.000 0.961 121 R CA -0.497 55.242 56.100 -0.602 0.000 0.862 121 R CB 1.836 31.616 30.300 -0.867 0.000 1.144 121 R HN 0.516 nan 8.270 nan 0.000 0.447 122 V N 3.683 123.213 119.914 -0.640 0.000 2.715 122 V HA 0.416 4.539 4.120 0.005 0.000 0.310 122 V C -0.596 175.367 176.094 -0.219 0.000 1.054 122 V CA -0.713 61.280 62.300 -0.512 0.000 0.928 122 V CB 1.958 33.295 31.823 -0.810 0.000 1.007 122 V HN 0.840 nan 8.190 nan 0.000 0.437 123 H N 3.311 122.301 119.070 -0.133 0.000 2.589 123 H HA 0.552 5.111 4.556 0.004 0.000 0.351 123 H C -0.391 175.047 175.328 0.183 0.000 1.074 123 H CA -1.000 55.069 56.048 0.036 0.000 1.203 123 H CB 1.153 30.813 29.762 -0.169 0.000 1.558 123 H HN 0.596 nan 8.280 nan 0.000 0.522 124 R N 1.085 121.918 120.500 0.554 0.000 3.144 124 R HA -0.142 4.201 4.340 0.005 0.000 0.255 124 R C -1.155 175.266 176.300 0.201 0.000 0.949 124 R CA 0.333 56.610 56.100 0.295 0.000 0.649 124 R CB -1.353 29.081 30.300 0.224 0.000 1.229 124 R HN 0.558 nan 8.270 nan 0.000 0.440 125 A N 0.871 123.818 122.820 0.212 0.000 2.317 125 A HA 0.608 4.931 4.320 0.005 0.000 0.327 125 A C 0.572 178.330 177.584 0.290 0.000 1.178 125 A CA -0.203 52.004 52.037 0.283 0.000 0.817 125 A CB 1.076 20.327 19.000 0.418 0.000 1.189 125 A HN 0.322 nan 8.150 nan 0.000 0.489 126 T N 0.607 115.302 114.554 0.235 0.000 2.799 126 T HA 0.543 4.896 4.350 0.005 0.000 0.286 126 T C -0.349 174.431 174.700 0.133 0.000 0.973 126 T CA -0.504 61.689 62.100 0.156 0.000 1.035 126 T CB 0.787 69.709 68.868 0.090 0.000 0.932 126 T HN 0.720 nan 8.240 nan 0.000 0.469 127 L N 3.579 124.822 121.223 0.033 0.000 2.322 127 L HA 0.813 5.156 4.340 0.005 0.000 0.279 127 L C -0.026 176.755 176.870 -0.148 0.000 1.036 127 L CA -0.444 54.271 54.840 -0.208 0.000 0.807 127 L CB 1.132 42.956 42.059 -0.391 0.000 1.226 127 L HN 1.047 nan 8.230 nan 0.000 0.433 128 R N 3.215 123.610 120.500 -0.174 0.000 2.716 128 R HA 0.588 4.931 4.340 0.005 0.000 0.271 128 R C -1.971 174.289 176.300 -0.067 0.000 1.028 128 R CA -1.061 54.990 56.100 -0.082 0.000 0.883 128 R CB 0.747 31.036 30.300 -0.018 0.000 1.250 128 R HN 0.454 nan 8.270 nan 0.000 0.465 129 L N 2.272 123.482 121.223 -0.020 0.000 2.265 129 L HA 0.373 4.716 4.340 0.005 0.000 0.288 129 L C -1.222 175.705 176.870 0.096 0.000 1.058 129 L CA -0.287 54.556 54.840 0.005 0.000 0.809 129 L CB 0.690 42.736 42.059 -0.020 0.000 1.179 129 L HN 0.586 nan 8.230 nan 0.000 0.429 130 Y N 5.157 125.439 120.300 -0.030 0.000 2.376 130 Y HA 0.330 4.882 4.550 0.004 0.000 0.326 130 Y C 0.462 176.362 175.900 -0.000 0.000 0.970 130 Y CA -1.103 56.995 58.100 -0.003 0.000 1.248 130 Y CB 0.457 38.929 38.460 0.020 0.000 1.117 130 Y HN 0.723 nan 8.280 nan 0.000 0.476 131 N N 4.464 122.908 118.700 -0.427 0.000 2.727 131 N HA -0.217 4.526 4.740 0.005 0.000 0.249 131 N C 0.991 176.389 175.510 -0.187 0.000 1.048 131 N CA 1.698 54.527 53.050 -0.369 0.000 0.714 131 N CB -1.160 36.990 38.487 -0.561 0.000 0.959 131 N HN 1.335 nan 8.380 nan 0.000 0.544 132 G N -1.227 107.503 108.800 -0.117 0.000 2.217 132 G HA2 -0.328 3.635 3.960 0.005 0.000 0.246 132 G HA3 -0.328 3.635 3.960 0.005 0.000 0.246 132 G C -0.119 174.738 174.900 -0.070 0.000 0.990 132 G CA 0.725 45.774 45.100 -0.084 0.000 0.627 132 G HN 0.768 nan 8.290 nan 0.000 0.522 133 Q N -0.362 119.410 119.800 -0.047 0.000 2.345 133 Q HA 0.784 5.127 4.340 0.005 0.000 0.268 133 Q C -0.140 175.854 176.000 -0.010 0.000 1.054 133 Q CA -1.174 54.610 55.803 -0.033 0.000 0.835 133 Q CB 1.441 30.166 28.738 -0.022 0.000 1.339 133 Q HN 0.276 nan 8.270 nan 0.000 0.447 134 R N 1.769 122.240 120.500 -0.048 0.000 2.457 134 R HA -0.010 4.333 4.340 0.005 0.000 0.335 134 R C -0.471 175.754 176.300 -0.125 0.000 1.003 134 R CA 0.155 56.173 56.100 -0.137 0.000 1.003 134 R CB 0.209 30.415 30.300 -0.157 0.000 0.950 134 R HN 0.540 nan 8.270 nan 0.000 0.428 135 Q N 3.979 123.693 119.800 -0.145 0.000 2.347 135 Q HA 0.219 4.562 4.340 0.005 0.000 0.262 135 Q C -1.234 174.679 176.000 -0.146 0.000 0.980 135 Q CA -0.560 55.224 55.803 -0.032 0.000 0.867 135 Q CB 0.728 29.511 28.738 0.075 0.000 1.242 135 Q HN 0.406 nan 8.270 nan 0.000 0.453 136 F N 3.072 123.086 119.950 0.106 0.000 2.405 136 F HA 0.373 4.902 4.527 0.002 0.000 0.355 136 F C 0.368 176.272 175.800 0.172 0.000 1.121 136 F CA -0.629 57.464 58.000 0.154 0.000 1.112 136 F CB 1.016 40.151 39.000 0.225 0.000 1.126 136 F HN 0.398 nan 8.300 nan 0.000 0.481 137 N N 2.733 121.627 118.700 0.322 0.000 2.392 137 N HA 0.665 5.408 4.740 0.005 0.000 0.283 137 N C -1.141 174.540 175.510 0.284 0.000 1.003 137 N CA -0.468 52.760 53.050 0.296 0.000 0.892 137 N CB 2.134 40.768 38.487 0.244 0.000 1.193 137 N HN 0.614 nan 8.380 nan 0.000 0.487 138 A N 2.388 125.379 122.820 0.286 0.000 2.357 138 A HA 0.402 4.725 4.320 0.005 0.000 0.295 138 A C -0.783 176.919 177.584 0.197 0.000 1.121 138 A CA -0.873 51.292 52.037 0.213 0.000 0.742 138 A CB 0.551 19.662 19.000 0.186 0.000 1.181 138 A HN 0.497 nan 8.150 nan 0.000 0.454 139 N N 2.642 121.372 118.700 0.050 0.000 2.439 139 N HA 0.194 4.937 4.740 0.005 0.000 0.243 139 N C 1.222 176.591 175.510 -0.235 0.000 1.088 139 N CA -0.172 52.743 53.050 -0.225 0.000 0.940 139 N CB 1.567 39.640 38.487 -0.690 0.000 1.180 139 N HN 0.365 nan 8.380 nan 0.000 0.505 140 V N 1.953 121.846 119.914 -0.034 0.000 2.548 140 V HA -0.197 3.926 4.120 0.005 0.000 0.249 140 V C 1.643 177.758 176.094 0.035 0.000 1.055 140 V CA 1.272 63.599 62.300 0.044 0.000 1.065 140 V CB -0.825 31.110 31.823 0.186 0.000 0.681 140 V HN 0.653 nan 8.190 nan 0.000 0.462 141 F N -1.267 118.780 119.950 0.162 0.000 2.771 141 F HA 0.045 4.575 4.527 0.006 0.000 0.299 141 F C 1.770 177.682 175.800 0.188 0.000 1.177 141 F CA 0.717 58.804 58.000 0.144 0.000 1.450 141 F CB -0.754 38.334 39.000 0.147 0.000 1.114 141 F HN 0.214 nan 8.300 nan 0.000 0.587 142 Y N 1.567 121.687 120.300 -0.299 0.000 2.837 142 Y HA 0.230 4.782 4.550 0.004 0.000 0.212 142 Y C 2.085 177.940 175.900 -0.075 0.000 0.997 142 Y CA 0.914 58.921 58.100 -0.156 0.000 1.530 142 Y CB -0.213 38.066 38.460 -0.302 0.000 1.272 142 Y HN -0.013 nan 8.280 nan 0.000 0.480 143 S N -1.264 114.192 115.700 -0.408 0.000 2.728 143 S HA 0.354 4.827 4.470 0.005 0.000 0.257 143 S C 0.225 174.750 174.600 -0.124 0.000 1.060 143 S CA -0.241 57.722 58.200 -0.396 0.000 1.126 143 S CB -0.141 62.714 63.200 -0.574 0.000 1.099 143 S HN 0.145 nan 8.310 nan 0.000 0.617 144 S N 2.630 118.300 115.700 -0.050 0.000 2.614 144 S HA 0.728 5.201 4.470 0.005 0.000 0.265 144 S C 0.094 174.691 174.600 -0.006 0.000 1.303 144 S CA -0.094 58.122 58.200 0.026 0.000 1.000 144 S CB 1.209 64.448 63.200 0.065 0.000 0.935 144 S HN 0.830 nan 8.310 nan 0.000 0.551 145 S N 1.060 116.758 115.700 -0.004 0.000 2.570 145 S HA 0.764 5.237 4.470 0.005 0.000 0.270 145 S C -1.665 172.846 174.600 -0.148 0.000 1.149 145 S CA -1.106 57.000 58.200 -0.156 0.000 0.837 145 S CB 1.191 64.267 63.200 -0.208 0.000 1.124 145 S HN 0.915 nan 8.310 nan 0.000 0.465 146 W N 0.284 121.462 121.300 -0.205 0.000 3.029 146 W HA 0.871 5.533 4.660 0.004 0.000 0.339 146 W C -1.264 175.088 176.519 -0.280 0.000 1.198 146 W CA -1.177 56.004 57.345 -0.272 0.000 1.148 146 W CB 1.332 30.656 29.460 -0.226 0.000 1.451 146 W HN 1.237 nan 8.180 nan 0.000 0.564 147 A N 2.471 125.308 122.820 0.027 0.000 2.488 147 A HA 0.685 5.008 4.320 0.005 0.000 0.295 147 A C -1.764 175.659 177.584 -0.268 0.000 1.045 147 A CA -0.835 51.085 52.037 -0.194 0.000 0.703 147 A CB 1.342 20.087 19.000 -0.425 0.000 1.271 147 A HN 0.643 nan 8.150 nan 0.000 0.400 148 L N 1.791 122.717 121.223 -0.495 0.000 2.309 148 L HA 0.682 5.025 4.340 0.005 0.000 0.282 148 L C -1.211 175.048 176.870 -1.018 0.000 1.036 148 L CA -0.389 54.053 54.840 -0.663 0.000 0.806 148 L CB 1.316 42.836 42.059 -0.899 0.000 1.220 148 L HN 0.679 nan 8.230 nan 0.000 0.429 149 F N 0.362 120.226 119.950 -0.144 0.000 2.540 149 F HA 0.282 4.813 4.527 0.006 0.000 0.317 149 F C 0.529 176.571 175.800 0.403 0.000 1.104 149 F CA -0.686 57.382 58.000 0.113 0.000 0.913 149 F CB 2.085 41.147 39.000 0.102 0.000 1.170 149 F HN 0.301 nan 8.300 nan 0.000 0.450 150 S N 1.404 117.507 115.700 0.672 0.000 2.488 150 S HA 0.100 4.573 4.470 0.005 0.000 0.278 150 S C 1.030 175.774 174.600 0.240 0.000 1.259 150 S CA -0.260 58.169 58.200 0.382 0.000 1.061 150 S CB 0.556 63.851 63.200 0.158 0.000 0.910 150 S HN 0.760 nan 8.310 nan 0.000 0.491 151 T N 4.343 118.999 114.554 0.171 0.000 2.857 151 T HA -0.015 4.338 4.350 0.005 0.000 0.266 151 T C 0.507 175.245 174.700 0.063 0.000 1.048 151 T CA 0.945 63.112 62.100 0.112 0.000 1.139 151 T CB -0.174 68.735 68.868 0.068 0.000 0.874 151 T HN 0.621 nan 8.240 nan 0.000 0.455 152 D N 0.519 120.937 120.400 0.030 0.000 2.423 152 D HA 0.224 4.867 4.640 0.005 0.000 0.255 152 D C 1.228 177.541 176.300 0.022 0.000 1.174 152 D CA -0.535 53.471 54.000 0.010 0.000 1.008 152 D CB 0.730 41.519 40.800 -0.018 0.000 1.101 152 D HN -0.179 nan 8.370 nan 0.000 0.516 153 K N 0.399 120.808 120.400 0.014 0.000 2.074 153 K HA -0.112 4.211 4.320 0.005 0.000 0.209 153 K C 0.700 177.308 176.600 0.013 0.000 1.048 153 K CA 1.416 57.715 56.287 0.019 0.000 0.926 153 K CB -0.064 32.442 32.500 0.011 0.000 0.713 153 K HN 0.358 nan 8.250 nan 0.000 0.444 154 R N 0.035 120.525 120.500 -0.016 0.000 2.854 154 R HA 0.268 4.611 4.340 0.005 0.000 0.271 154 R C -0.093 176.132 176.300 -0.125 0.000 0.996 154 R CA -0.482 55.590 56.100 -0.047 0.000 0.961 154 R CB 1.827 32.101 30.300 -0.042 0.000 1.182 154 R HN 0.054 nan 8.270 nan 0.000 0.479 155 S N -0.259 115.301 115.700 -0.233 0.000 2.632 155 S HA 0.119 4.592 4.470 0.005 0.000 0.267 155 S C 1.360 175.766 174.600 -0.322 0.000 1.276 155 S CA -0.896 56.994 58.200 -0.517 0.000 0.998 155 S CB 1.243 63.817 63.200 -1.042 0.000 0.953 155 S HN 0.316 nan 8.310 nan 0.000 0.547 156 V N 1.704 121.427 119.914 -0.320 0.000 2.252 156 V HA -0.222 3.901 4.120 0.005 0.000 0.249 156 V C 2.818 178.846 176.094 -0.109 0.000 1.056 156 V CA 2.686 64.894 62.300 -0.154 0.000 1.022 156 V CB -1.703 30.051 31.823 -0.114 0.000 0.641 156 V HN 1.049 nan 8.190 nan 0.000 0.445 157 T N -0.800 113.688 114.554 -0.110 0.000 2.759 157 T HA -0.266 4.088 4.350 0.005 0.000 0.269 157 T C 1.900 176.576 174.700 -0.041 0.000 1.042 157 T CA 1.664 63.742 62.100 -0.037 0.000 1.140 157 T CB -0.267 68.605 68.868 0.007 0.000 0.864 157 T HN 0.571 nan 8.240 nan 0.000 0.455 158 Q N 0.333 120.087 119.800 -0.077 0.000 2.230 158 Q HA -0.044 4.299 4.340 0.005 0.000 0.202 158 Q C 2.300 178.278 176.000 -0.036 0.000 0.963 158 Q CA 0.969 56.744 55.803 -0.046 0.000 0.866 158 Q CB -0.008 28.698 28.738 -0.054 0.000 0.931 158 Q HN 0.617 nan 8.270 nan 0.000 0.452 159 E N 0.404 120.576 120.200 -0.048 0.000 2.107 159 E HA -0.102 4.251 4.350 0.005 0.000 0.191 159 E C 1.847 178.438 176.600 -0.015 0.000 0.982 159 E CA 0.618 57.000 56.400 -0.030 0.000 0.809 159 E CB 0.084 29.764 29.700 -0.033 0.000 0.756 159 E HN 0.357 nan 8.360 nan 0.000 0.459 160 I N 1.691 122.253 120.570 -0.014 0.000 2.394 160 I HA -0.206 3.967 4.170 0.005 0.000 0.251 160 I C 1.244 177.362 176.117 0.002 0.000 1.136 160 I CA 0.792 62.091 61.300 -0.001 0.000 1.425 160 I CB -0.125 37.878 38.000 0.005 0.000 1.079 160 I HN 0.063 nan 8.210 nan 0.000 0.425 161 N N 0.820 119.520 118.700 -0.000 0.000 2.230 161 N HA -0.029 4.714 4.740 0.005 0.000 0.202 161 N C 0.236 175.747 175.510 0.002 0.000 1.119 161 N CA 0.129 53.182 53.050 0.004 0.000 0.851 161 N CB -0.150 38.341 38.487 0.007 0.000 0.990 161 N HN 0.180 nan 8.380 nan 0.000 0.497 162 N N 1.373 120.072 118.700 -0.002 0.000 2.727 162 N HA -0.214 4.529 4.740 0.005 0.000 0.249 162 N C -0.630 174.880 175.510 0.000 0.000 1.048 162 N CA 0.616 53.665 53.050 -0.002 0.000 0.714 162 N CB -1.081 37.406 38.487 0.000 0.000 0.959 162 N HN 0.467 nan 8.380 nan 0.000 0.544 163 Q N -0.469 119.331 119.800 -0.000 0.000 2.162 163 Q HA 0.459 4.802 4.340 0.005 0.000 0.197 163 Q C -0.560 175.443 176.000 0.005 0.000 1.013 163 Q CA -0.497 55.309 55.803 0.005 0.000 1.040 163 Q CB 0.796 29.539 28.738 0.008 0.000 1.114 163 Q HN 0.234 nan 8.270 nan 0.000 0.547 164 D N -0.684 119.723 120.400 0.012 0.000 2.490 164 D HA 0.473 5.116 4.640 0.005 0.000 0.232 164 D C -1.251 175.065 176.300 0.026 0.000 1.053 164 D CA -0.445 53.565 54.000 0.016 0.000 0.914 164 D CB 1.836 42.646 40.800 0.016 0.000 1.431 164 D HN 0.582 nan 8.370 nan 0.000 0.483 165 A N 0.949 123.789 122.820 0.034 0.000 2.354 165 A HA 0.301 4.624 4.320 0.005 0.000 0.269 165 A C 1.367 178.983 177.584 0.053 0.000 1.109 165 A CA -0.419 51.650 52.037 0.054 0.000 0.800 165 A CB 0.654 19.694 19.000 0.067 0.000 1.045 165 A HN 0.405 nan 8.150 nan 0.000 0.489 166 V N 1.809 121.760 119.914 0.062 0.000 2.343 166 V HA -0.055 4.068 4.120 0.005 0.000 0.247 166 V C 1.313 177.438 176.094 0.051 0.000 1.051 166 V CA 2.352 64.684 62.300 0.052 0.000 1.036 166 V CB -0.883 30.973 31.823 0.054 0.000 0.654 166 V HN 1.239 nan 8.190 nan 0.000 0.451 167 S N -2.043 113.697 115.700 0.067 0.000 2.627 167 S HA 0.179 4.652 4.470 0.005 0.000 0.268 167 S C -0.440 174.215 174.600 0.091 0.000 1.130 167 S CA -0.260 57.979 58.200 0.065 0.000 0.819 167 S CB 1.194 64.427 63.200 0.054 0.000 1.100 167 S HN 0.209 nan 8.310 nan 0.000 0.465 168 D N 1.354 121.802 120.400 0.080 0.000 2.363 168 D HA 0.050 4.693 4.640 0.005 0.000 0.220 168 D C 1.468 177.844 176.300 0.127 0.000 0.994 168 D CA 1.486 55.545 54.000 0.097 0.000 0.890 168 D CB -0.155 40.679 40.800 0.057 0.000 0.906 168 D HN 0.759 nan 8.370 nan 0.000 0.530 169 T N -2.419 112.207 114.554 0.120 0.000 3.129 169 T HA 0.124 4.477 4.350 0.005 0.000 0.267 169 T C 0.521 175.369 174.700 0.246 0.000 1.018 169 T CA -0.398 61.790 62.100 0.147 0.000 0.903 169 T CB 0.113 69.016 68.868 0.058 0.000 1.067 169 T HN -0.265 nan 8.240 nan 0.000 0.549 170 T N 4.867 119.549 114.554 0.214 0.000 2.749 170 T HA 0.491 4.844 4.350 0.005 0.000 0.287 170 T C -2.773 171.967 174.700 0.066 0.000 0.970 170 T CA -1.195 60.981 62.100 0.126 0.000 0.980 170 T CB 1.368 70.287 68.868 0.086 0.000 0.924 170 T HN 0.117 nan 8.240 nan 0.000 0.456 171 P HA 0.172 nan 4.420 nan 0.000 0.276 171 P C 0.405 177.584 177.300 -0.201 0.000 1.235 171 P CA -0.581 62.146 63.100 -0.621 0.000 0.772 171 P CB 0.223 31.411 31.700 -0.853 0.000 0.871 172 F N 0.510 120.391 119.950 -0.115 0.000 2.811 172 F HA 0.382 4.912 4.527 0.005 0.000 0.301 172 F C 0.486 176.286 175.800 0.000 0.000 1.151 172 F CA -0.265 57.723 58.000 -0.020 0.000 1.412 172 F CB -0.050 38.944 39.000 -0.010 0.000 1.113 172 F HN 0.206 nan 8.300 nan 0.000 0.579 173 S N -0.182 115.344 115.700 -0.291 0.000 2.586 173 S HA 0.626 5.099 4.470 0.005 0.000 0.277 173 S C -1.518 173.019 174.600 -0.105 0.000 1.131 173 S CA -0.848 57.247 58.200 -0.175 0.000 0.848 173 S CB 0.610 63.760 63.200 -0.083 0.000 1.091 173 S HN 0.539 nan 8.310 nan 0.000 0.453 174 F N 0.062 119.733 119.950 -0.465 0.000 2.799 174 F HA 0.699 5.229 4.527 0.005 0.000 0.316 174 F C -0.473 174.495 175.800 -1.385 0.000 1.155 174 F CA -0.770 56.629 58.000 -1.002 0.000 0.916 174 F CB 0.602 39.193 39.000 -0.683 0.000 1.294 174 F HN 0.535 nan 8.300 nan 0.000 0.447 175 S N 1.295 115.939 115.700 -1.760 0.000 2.610 175 S HA 0.733 5.206 4.470 0.005 0.000 0.273 175 S C -0.113 174.172 174.600 -0.525 0.000 1.274 175 S CA 0.088 57.549 58.200 -1.232 0.000 1.023 175 S CB 1.062 63.427 63.200 -1.392 0.000 0.962 175 S HN 2.615 nan 8.310 nan 0.000 0.523 176 S N 1.103 116.586 115.700 -0.362 0.000 3.860 176 S HA -0.154 4.319 4.470 0.005 0.000 0.712 176 S C 0.093 174.604 174.600 -0.148 0.000 1.287 176 S CA 0.302 58.391 58.200 -0.184 0.000 1.330 176 S CB -1.418 61.715 63.200 -0.111 0.000 0.442 176 S HN 0.973 nan 8.310 nan 0.000 0.798 177 K N 0.813 121.136 120.400 -0.130 0.000 2.504 177 K HA 0.074 4.397 4.320 0.005 0.000 0.195 177 K C 0.583 176.937 176.600 -0.409 0.000 1.036 177 K CA 1.048 57.177 56.287 -0.262 0.000 0.984 177 K CB -0.163 32.167 32.500 -0.283 0.000 0.788 177 K HN 0.580 nan 8.250 nan 0.000 0.488 178 H N -1.318 117.839 119.070 0.145 0.000 2.974 178 H HA 0.467 5.025 4.556 0.005 0.000 0.366 178 H C -1.358 173.845 175.328 -0.207 0.000 1.155 178 H CA -0.959 55.102 56.048 0.022 0.000 1.186 178 H CB 2.161 31.897 29.762 -0.043 0.000 1.799 178 H HN -0.038 nan 8.280 nan 0.000 0.541 179 A N 2.137 124.681 122.820 -0.459 0.000 2.375 179 A HA 0.562 4.885 4.320 0.005 0.000 0.295 179 A C -0.595 176.750 177.584 -0.398 0.000 1.066 179 A CA -0.616 51.018 52.037 -0.671 0.000 0.722 179 A CB 1.152 19.243 19.000 -1.516 0.000 1.206 179 A HN 0.530 nan 8.150 nan 0.000 0.435 180 T N 2.457 116.873 114.554 -0.230 0.000 2.823 180 T HA 0.616 4.969 4.350 0.005 0.000 0.279 180 T C -0.556 174.104 174.700 -0.065 0.000 0.998 180 T CA -0.023 62.005 62.100 -0.120 0.000 0.994 180 T CB 0.794 69.629 68.868 -0.055 0.000 0.960 180 T HN 0.406 nan 8.240 nan 0.000 0.448 181 I N 3.232 123.787 120.570 -0.025 0.000 2.389 181 I HA 0.317 4.490 4.170 0.005 0.000 0.288 181 I C 0.282 176.419 176.117 0.034 0.000 0.999 181 I CA -0.691 60.626 61.300 0.030 0.000 1.129 181 I CB 1.490 39.524 38.000 0.056 0.000 1.288 181 I HN 0.430 nan 8.210 nan 0.000 0.444 182 E N 5.303 125.541 120.200 0.063 0.000 2.314 182 E HA 0.288 4.642 4.350 0.005 0.000 0.262 182 E C 0.664 177.284 176.600 0.033 0.000 1.093 182 E CA -0.583 55.852 56.400 0.059 0.000 0.908 182 E CB 0.921 30.681 29.700 0.101 0.000 1.091 182 E HN 0.296 nan 8.360 nan 0.000 0.425 183 K N 1.377 121.790 120.400 0.022 0.000 2.103 183 K HA -0.134 4.190 4.320 0.005 0.000 0.207 183 K C 1.321 177.919 176.600 -0.003 0.000 1.048 183 K CA 1.054 57.344 56.287 0.005 0.000 0.930 183 K CB -0.290 32.213 32.500 0.006 0.000 0.716 183 K HN 0.542 nan 8.250 nan 0.000 0.444 184 N N 0.858 119.569 118.700 0.018 0.000 2.453 184 N HA -0.154 4.589 4.740 0.005 0.000 0.183 184 N C 1.123 176.622 175.510 -0.019 0.000 1.041 184 N CA 0.808 53.867 53.050 0.015 0.000 0.900 184 N CB -0.052 38.467 38.487 0.053 0.000 0.961 184 N HN 0.372 nan 8.380 nan 0.000 0.443 185 E N 0.819 121.000 120.200 -0.032 0.000 2.158 185 E HA 0.063 4.416 4.350 0.005 0.000 0.191 185 E C 2.049 178.489 176.600 -0.267 0.000 0.982 185 E CA 0.273 56.575 56.400 -0.164 0.000 0.823 185 E CB 0.020 29.663 29.700 -0.094 0.000 0.766 185 E HN 0.369 nan 8.360 nan 0.000 0.468 186 I N 1.788 122.261 120.570 -0.160 0.000 2.145 186 I HA -0.364 3.809 4.170 0.005 0.000 0.244 186 I C 2.748 178.755 176.117 -0.182 0.000 1.075 186 I CA 1.698 62.904 61.300 -0.157 0.000 1.332 186 I CB -0.743 37.208 38.000 -0.082 0.000 1.033 186 I HN 0.160 nan 8.210 nan 0.000 0.410 187 S N 1.196 116.806 115.700 -0.150 0.000 2.382 187 S HA -0.138 4.335 4.470 0.005 0.000 0.228 187 S C 1.963 176.442 174.600 -0.202 0.000 1.027 187 S CA 1.004 59.123 58.200 -0.135 0.000 0.991 187 S CB -0.832 62.314 63.200 -0.091 0.000 0.823 187 S HN 0.439 nan 8.310 nan 0.000 0.469 188 I N 1.030 121.414 120.570 -0.310 0.000 2.113 188 I HA -0.132 4.041 4.170 0.005 0.000 0.238 188 I C 2.583 178.371 176.117 -0.548 0.000 1.070 188 I CA 1.303 62.327 61.300 -0.460 0.000 1.332 188 I CB -0.528 37.042 38.000 -0.717 0.000 1.044 188 I HN 0.301 nan 8.210 nan 0.000 0.402 189 L N 0.801 121.612 121.223 -0.688 0.000 2.042 189 L HA -0.252 4.091 4.340 0.005 0.000 0.210 189 L C 2.530 179.249 176.870 -0.251 0.000 1.076 189 L CA 1.888 56.399 54.840 -0.548 0.000 0.749 189 L CB -0.727 40.985 42.059 -0.579 0.000 0.893 189 L HN 0.239 nan 8.230 nan 0.000 0.432 190 Q N -0.780 118.903 119.800 -0.196 0.000 2.124 190 Q HA -0.173 4.170 4.340 0.005 0.000 0.202 190 Q C 1.991 177.959 176.000 -0.053 0.000 0.977 190 Q CA 1.552 57.300 55.803 -0.092 0.000 0.850 190 Q CB -0.244 28.449 28.738 -0.074 0.000 0.901 190 Q HN 0.599 nan 8.270 nan 0.000 0.429 191 N N 0.687 119.340 118.700 -0.079 0.000 2.135 191 N HA -0.119 4.624 4.740 0.005 0.000 0.186 191 N C 1.772 177.300 175.510 0.030 0.000 1.027 191 N CA 0.718 53.752 53.050 -0.027 0.000 0.849 191 N CB -0.206 38.247 38.487 -0.057 0.000 1.002 191 N HN 0.127 nan 8.380 nan 0.000 0.425 192 L N 2.006 123.214 121.223 -0.025 0.000 2.127 192 L HA -0.071 4.272 4.340 0.005 0.000 0.211 192 L C 2.262 179.249 176.870 0.196 0.000 1.089 192 L CA 1.413 56.294 54.840 0.068 0.000 0.757 192 L CB -0.330 41.717 42.059 -0.019 0.000 0.899 192 L HN 0.030 nan 8.230 nan 0.000 0.434 193 R N -0.528 120.037 120.500 0.108 0.000 2.073 193 R HA -0.190 4.153 4.340 0.005 0.000 0.234 193 R C 2.372 178.757 176.300 0.142 0.000 1.134 193 R CA 1.688 57.862 56.100 0.125 0.000 0.952 193 R CB -0.283 30.059 30.300 0.070 0.000 0.850 193 R HN 0.352 nan 8.270 nan 0.000 0.433 194 K N -0.306 120.166 120.400 0.122 0.000 2.097 194 K HA -0.219 4.104 4.320 0.005 0.000 0.206 194 K C 1.863 178.556 176.600 0.155 0.000 1.049 194 K CA 1.559 57.912 56.287 0.111 0.000 0.933 194 K CB -0.204 32.349 32.500 0.088 0.000 0.717 194 K HN 0.228 nan 8.250 nan 0.000 0.442 195 W N 1.118 122.438 121.300 0.034 0.000 2.381 195 W HA -0.109 4.555 4.660 0.007 0.000 0.301 195 W C 1.981 178.579 176.519 0.130 0.000 1.205 195 W CA 2.077 59.445 57.345 0.038 0.000 1.285 195 W CB -0.336 29.109 29.460 -0.024 0.000 1.133 195 W HN 0.173 nan 8.180 nan 0.000 0.521 196 A N 0.814 123.820 122.820 0.310 0.000 1.883 196 A HA -0.280 4.043 4.320 0.005 0.000 0.217 196 A C 1.913 179.611 177.584 0.190 0.000 1.186 196 A CA 2.075 54.286 52.037 0.290 0.000 0.624 196 A CB -1.119 18.075 19.000 0.323 0.000 0.822 196 A HN 0.444 nan 8.150 nan 0.000 0.444 197 N N -0.238 118.526 118.700 0.106 0.000 2.188 197 N HA -0.151 4.592 4.740 0.005 0.000 0.184 197 N C 1.917 177.447 175.510 0.034 0.000 1.018 197 N CA 1.519 54.613 53.050 0.073 0.000 0.858 197 N CB -0.390 38.123 38.487 0.045 0.000 0.989 197 N HN 0.685 nan 8.380 nan 0.000 0.426 198 Q N -0.495 119.282 119.800 -0.038 0.000 2.079 198 Q HA -0.143 4.200 4.340 0.005 0.000 0.200 198 Q C 1.733 177.667 176.000 -0.109 0.000 0.974 198 Q CA 1.001 56.753 55.803 -0.086 0.000 0.840 198 Q CB -0.215 28.451 28.738 -0.119 0.000 0.898 198 Q HN 0.402 nan 8.270 nan 0.000 0.430 199 Y N 0.344 120.384 120.300 -0.432 0.000 2.114 199 Y HA -0.212 4.342 4.550 0.007 0.000 0.284 199 Y C 1.684 177.510 175.900 -0.124 0.000 1.143 199 Y CA 1.265 59.095 58.100 -0.450 0.000 1.135 199 Y CB -0.421 37.389 38.460 -1.083 0.000 0.980 199 Y HN -0.010 nan 8.280 nan 0.000 0.499 200 F N 0.131 119.941 119.950 -0.232 0.000 2.293 200 F HA -0.127 4.403 4.527 0.005 0.000 0.300 200 F C 2.726 178.434 175.800 -0.153 0.000 1.086 200 F CA 1.498 59.369 58.000 -0.215 0.000 1.375 200 F CB -0.550 38.413 39.000 -0.060 0.000 1.045 200 F HN 0.199 nan 8.300 nan 0.000 0.516 201 S N -2.465 113.250 115.700 0.025 0.000 2.501 201 S HA -0.010 4.463 4.470 0.005 0.000 0.220 201 S C 1.804 176.336 174.600 -0.114 0.000 0.997 201 S CA 0.850 59.032 58.200 -0.030 0.000 0.919 201 S CB -0.198 62.991 63.200 -0.018 0.000 0.778 201 S HN 0.153 nan 8.310 nan 0.000 0.523 202 S N -0.182 115.410 115.700 -0.179 0.000 2.468 202 S HA 0.379 4.852 4.470 0.005 0.000 0.226 202 S C -0.239 174.036 174.600 -0.541 0.000 1.051 202 S CA -0.077 57.908 58.200 -0.360 0.000 0.943 202 S CB -0.102 62.840 63.200 -0.430 0.000 0.810 202 S HN 0.606 nan 8.310 nan 0.000 0.509 203 Y N 0.291 120.463 120.300 -0.214 0.000 2.621 203 Y HA 0.441 4.994 4.550 0.005 0.000 0.334 203 Y C 1.542 177.259 175.900 -0.304 0.000 1.074 203 Y CA -0.872 57.092 58.100 -0.226 0.000 1.149 203 Y CB 0.921 39.242 38.460 -0.232 0.000 1.302 203 Y HN -0.155 nan 8.280 nan 0.000 0.501 204 S N -0.393 115.288 115.700 -0.031 0.000 2.423 204 S HA -0.132 4.341 4.470 0.005 0.000 0.231 204 S C 1.509 176.002 174.600 -0.177 0.000 1.014 204 S CA 1.194 59.344 58.200 -0.083 0.000 0.965 204 S CB -0.238 62.970 63.200 0.014 0.000 0.785 204 S HN 0.692 nan 8.310 nan 0.000 0.495 205 V N -0.074 119.674 119.914 -0.277 0.000 0.524 205 V HA -0.270 3.853 4.120 0.005 0.000 0.092 205 V C 0.240 176.315 176.094 -0.031 0.000 2.204 205 V CA 1.656 63.714 62.300 -0.402 0.000 3.556 205 V CB -1.046 30.192 31.823 -0.975 0.000 0.846 205 V HN 0.457 nan 8.190 nan 0.000 0.884 206 I N 2.964 123.581 120.570 0.077 0.000 2.268 206 I HA 0.333 4.506 4.170 0.005 0.000 0.290 206 I C 0.899 177.184 176.117 0.280 0.000 1.125 206 I CA 0.452 61.885 61.300 0.222 0.000 1.236 206 I CB 0.032 38.215 38.000 0.305 0.000 1.469 206 I HN 0.586 nan 8.210 nan 0.000 0.512 207 S N 3.139 118.975 115.700 0.226 0.000 2.600 207 S HA 0.105 4.578 4.470 0.005 0.000 0.265 207 S C 1.501 176.183 174.600 0.138 0.000 1.325 207 S CA -0.216 58.093 58.200 0.182 0.000 1.002 207 S CB 0.785 64.052 63.200 0.112 0.000 0.921 207 S HN 0.668 nan 8.310 nan 0.000 0.554 208 S N 0.388 116.066 115.700 -0.036 0.000 2.440 208 S HA -0.197 4.276 4.470 0.005 0.000 0.238 208 S C 1.209 175.565 174.600 -0.407 0.000 1.010 208 S CA 1.186 59.144 58.200 -0.404 0.000 0.972 208 S CB -0.802 62.266 63.200 -0.220 0.000 0.774 208 S HN 0.892 nan 8.310 nan 0.000 0.501 209 D N 0.649 120.961 120.400 -0.146 0.000 2.349 209 D HA 0.002 4.645 4.640 0.005 0.000 0.224 209 D C 1.212 177.503 176.300 -0.014 0.000 1.029 209 D CA 0.268 54.222 54.000 -0.076 0.000 0.879 209 D CB -0.267 40.532 40.800 -0.003 0.000 0.906 209 D HN 0.477 nan 8.370 nan 0.000 0.528 210 M N -0.156 119.457 119.600 0.021 0.000 2.475 210 M HA 0.186 4.669 4.480 0.005 0.000 0.283 210 M C -1.028 175.449 176.300 0.295 0.000 1.165 210 M CA -0.349 55.058 55.300 0.179 0.000 0.976 210 M CB 0.195 32.947 32.600 0.252 0.000 1.428 210 M HN 0.058 nan 8.290 nan 0.000 0.495 211 Y N -4.471 115.884 120.300 0.092 0.000 2.732 211 Y HA 0.571 5.123 4.550 0.005 0.000 0.342 211 Y C -1.214 174.731 175.900 0.074 0.000 1.203 211 Y CA -1.572 56.590 58.100 0.104 0.000 1.092 211 Y CB 0.403 38.925 38.460 0.104 0.000 1.345 211 Y HN -0.234 nan 8.280 nan 0.000 0.458 212 T N 1.856 116.540 114.554 0.218 0.000 2.855 212 T HA 0.782 5.135 4.350 0.005 0.000 0.281 212 T C -0.032 174.710 174.700 0.070 0.000 1.007 212 T CA -0.246 61.867 62.100 0.022 0.000 1.009 212 T CB 1.478 70.265 68.868 -0.135 0.000 0.983 212 T HN 0.970 nan 8.240 nan 0.000 0.455 213 A N 2.393 125.213 122.820 -0.000 0.000 2.440 213 A HA 0.399 4.722 4.320 0.005 0.000 0.251 213 A C 1.474 179.051 177.584 -0.012 0.000 1.089 213 A CA -0.430 51.634 52.037 0.045 0.000 0.779 213 A CB -0.230 18.782 19.000 0.021 0.000 1.022 213 A HN 1.000 nan 8.150 nan 0.000 0.492 214 L N 1.518 122.776 121.223 0.058 0.000 2.187 214 L HA -0.189 4.154 4.340 0.005 0.000 0.213 214 L C 2.017 179.004 176.870 0.195 0.000 1.100 214 L CA 1.472 56.374 54.840 0.104 0.000 0.765 214 L CB -0.482 41.731 42.059 0.256 0.000 0.904 214 L HN 0.965 nan 8.230 nan 0.000 0.437 215 N N -0.634 118.134 118.700 0.114 0.000 2.449 215 N HA -0.100 4.643 4.740 0.005 0.000 0.191 215 N C 0.846 176.361 175.510 0.009 0.000 1.161 215 N CA 0.490 53.594 53.050 0.090 0.000 0.863 215 N CB 0.155 38.675 38.487 0.056 0.000 0.980 215 N HN 0.236 nan 8.380 nan 0.000 0.458 216 K N -0.644 119.722 120.400 -0.057 0.000 2.520 216 K HA 0.331 4.654 4.320 0.005 0.000 0.206 216 K C 1.007 177.450 176.600 -0.261 0.000 1.122 216 K CA 0.207 56.415 56.287 -0.132 0.000 1.045 216 K CB 0.800 33.227 32.500 -0.121 0.000 0.932 216 K HN 0.157 nan 8.250 nan 0.000 0.571 217 A N 1.258 123.895 122.820 -0.305 0.000 1.972 217 A HA -0.195 4.128 4.320 0.005 0.000 0.219 217 A C 2.105 179.442 177.584 -0.411 0.000 1.169 217 A CA 1.424 53.098 52.037 -0.604 0.000 0.635 217 A CB -0.252 18.485 19.000 -0.439 0.000 0.810 217 A HN 0.360 nan 8.150 nan 0.000 0.446 218 Q N -0.855 118.668 119.800 -0.462 0.000 2.436 218 Q HA 0.055 4.398 4.340 0.005 0.000 0.209 218 Q C 1.806 177.607 176.000 -0.332 0.000 0.965 218 Q CA 0.872 56.232 55.803 -0.738 0.000 0.910 218 Q CB -0.217 27.973 28.738 -0.913 0.000 0.980 218 Q HN 0.638 nan 8.270 nan 0.000 0.491 219 A N -0.158 122.521 122.820 -0.234 0.000 2.132 219 A HA 0.023 4.346 4.320 0.005 0.000 0.213 219 A C 0.649 178.184 177.584 -0.082 0.000 1.154 219 A CA 0.010 51.966 52.037 -0.136 0.000 0.753 219 A CB 0.166 19.095 19.000 -0.117 0.000 0.826 219 A HN 0.266 nan 8.150 nan 0.000 0.469 220 Q N 0.502 120.247 119.800 -0.091 0.000 2.337 220 Q HA 0.106 4.449 4.340 0.005 0.000 0.270 220 Q C 0.392 176.450 176.000 0.097 0.000 1.002 220 Q CA 0.252 56.068 55.803 0.022 0.000 0.888 220 Q CB 0.928 29.725 28.738 0.098 0.000 1.222 220 Q HN 0.457 nan 8.270 nan 0.000 0.400 221 K N 0.976 121.432 120.400 0.092 0.000 2.057 221 K HA -0.080 4.243 4.320 0.005 0.000 0.206 221 K C 1.143 177.819 176.600 0.127 0.000 1.050 221 K CA 1.335 57.677 56.287 0.093 0.000 0.935 221 K CB 0.195 32.736 32.500 0.070 0.000 0.715 221 K HN 0.720 nan 8.250 nan 0.000 0.439 222 G N 0.734 109.626 108.800 0.153 0.000 3.302 222 G HA2 0.061 4.024 3.960 0.005 0.000 0.170 222 G HA3 0.061 4.024 3.960 0.005 0.000 0.170 222 G C -1.120 173.890 174.900 0.183 0.000 1.119 222 G CA -0.362 44.825 45.100 0.146 0.000 0.826 222 G HN 0.235 nan 8.290 nan 0.000 0.646 223 D N -0.331 120.127 120.400 0.097 0.000 2.354 223 D HA 0.521 5.164 4.640 0.005 0.000 0.247 223 D C -0.560 175.777 176.300 0.062 0.000 1.138 223 D CA -0.172 53.799 54.000 -0.048 0.000 0.958 223 D CB 1.465 42.235 40.800 -0.050 0.000 1.144 223 D HN 0.347 nan 8.370 nan 0.000 0.458 224 F N -2.376 117.608 119.950 0.056 0.000 2.711 224 F HA 0.506 5.035 4.527 0.005 0.000 0.313 224 F C -1.286 174.547 175.800 0.056 0.000 1.141 224 F CA -1.234 56.798 58.000 0.053 0.000 0.941 224 F CB 0.946 39.970 39.000 0.040 0.000 1.349 224 F HN 0.013 nan 8.300 nan 0.000 0.464 225 D N 0.795 121.393 120.400 0.331 0.000 2.272 225 D HA 0.709 5.352 4.640 0.005 0.000 0.247 225 D C -0.820 175.687 176.300 0.345 0.000 0.990 225 D CA -0.297 53.846 54.000 0.237 0.000 0.931 225 D CB 2.513 43.438 40.800 0.209 0.000 1.195 225 D HN 0.461 nan 8.370 nan 0.000 0.477 226 V N 0.400 120.433 119.914 0.198 0.000 2.962 226 V HA 0.521 4.644 4.120 0.005 0.000 0.313 226 V C -0.495 175.585 176.094 -0.024 0.000 1.099 226 V CA -0.830 61.558 62.300 0.147 0.000 0.971 226 V CB 2.574 34.459 31.823 0.103 0.000 1.028 226 V HN 0.294 nan 8.190 nan 0.000 0.430 227 V N 2.372 122.193 119.914 -0.155 0.000 2.445 227 V HA 0.870 4.993 4.120 0.005 0.000 0.283 227 V C -0.038 175.968 176.094 -0.147 0.000 1.014 227 V CA 0.019 62.159 62.300 -0.267 0.000 0.852 227 V CB 1.133 32.487 31.823 -0.782 0.000 1.021 227 V HN 1.150 nan 8.190 nan 0.000 0.435 228 A N 4.270 127.054 122.820 -0.059 0.000 2.569 228 A HA 0.866 5.189 4.320 0.005 0.000 0.290 228 A C -0.927 176.641 177.584 -0.027 0.000 1.136 228 A CA -0.869 51.147 52.037 -0.035 0.000 0.710 228 A CB 1.980 20.977 19.000 -0.006 0.000 1.303 228 A HN 0.598 nan 8.150 nan 0.000 0.413 229 K N 0.774 121.158 120.400 -0.027 0.000 2.143 229 K HA 0.585 4.908 4.320 0.005 0.000 0.272 229 K C -1.073 175.510 176.600 -0.028 0.000 1.001 229 K CA -0.415 55.855 56.287 -0.027 0.000 0.915 229 K CB 0.555 33.037 32.500 -0.031 0.000 1.047 229 K HN 0.573 nan 8.250 nan 0.000 0.458 230 I N 6.255 126.808 120.570 -0.029 0.000 2.347 230 I HA -0.036 4.137 4.170 0.005 0.000 0.294 230 I C 0.760 176.865 176.117 -0.021 0.000 1.090 230 I CA -0.354 60.927 61.300 -0.032 0.000 1.314 230 I CB 0.680 38.654 38.000 -0.042 0.000 1.423 230 I HN 0.655 nan 8.210 nan 0.000 0.503 231 L N 5.083 126.293 121.223 -0.020 0.000 2.270 231 L HA 0.097 4.440 4.340 0.005 0.000 0.210 231 L C 0.720 177.603 176.870 0.021 0.000 1.104 231 L CA 1.311 56.150 54.840 -0.002 0.000 0.804 231 L CB -0.414 41.640 42.059 -0.008 0.000 0.937 231 L HN 0.664 nan 8.230 nan 0.000 0.450 232 Q N -1.352 118.459 119.800 0.019 0.000 2.479 232 Q HA 0.409 4.752 4.340 0.005 0.000 0.276 232 Q C -1.975 174.054 176.000 0.048 0.000 0.989 232 Q CA -0.430 55.399 55.803 0.042 0.000 0.864 232 Q CB 2.100 30.880 28.738 0.069 0.000 1.444 232 Q HN -0.225 nan 8.270 nan 0.000 0.388 233 V N 3.432 123.374 119.914 0.045 0.000 2.305 233 V HA 0.272 4.395 4.120 0.005 0.000 0.275 233 V C -0.962 175.167 176.094 0.058 0.000 1.020 233 V CA -0.585 61.739 62.300 0.040 0.000 0.811 233 V CB 0.786 32.612 31.823 0.004 0.000 1.031 233 V HN 0.732 nan 8.190 nan 0.000 0.439 234 H N 3.060 122.106 119.070 -0.040 0.000 2.552 234 H HA 0.398 4.957 4.556 0.005 0.000 0.311 234 H C 0.063 175.322 175.328 -0.114 0.000 1.071 234 H CA -0.443 55.537 56.048 -0.114 0.000 1.307 234 H CB 1.095 30.774 29.762 -0.137 0.000 1.416 234 H HN 0.687 nan 8.280 nan 0.000 0.464 235 E N 5.039 124.940 120.200 -0.497 0.000 2.081 235 E HA 0.008 4.361 4.350 0.005 0.000 0.270 235 E C 0.391 176.560 176.600 -0.718 0.000 1.180 235 E CA -0.225 55.913 56.400 -0.436 0.000 0.926 235 E CB 0.315 29.867 29.700 -0.247 0.000 1.035 235 E HN 0.684 nan 8.360 nan 0.000 0.418 236 L N 4.858 125.780 121.223 -0.501 0.000 2.044 236 L HA 0.029 4.372 4.340 0.005 0.000 0.205 236 L C 0.107 176.881 176.870 -0.159 0.000 1.075 236 L CA 1.922 56.553 54.840 -0.348 0.000 0.747 236 L CB -0.035 41.947 42.059 -0.129 0.000 0.903 236 L HN 0.740 nan 8.230 nan 0.000 0.435 237 D N -4.327 116.006 120.400 -0.111 0.000 2.825 237 D HA 0.113 4.756 4.640 0.005 0.000 0.327 237 D C 0.547 176.745 176.300 -0.170 0.000 1.277 237 D CA -0.327 53.624 54.000 -0.081 0.000 0.950 237 D CB 0.009 40.814 40.800 0.008 0.000 1.438 237 D HN 0.017 nan 8.370 nan 0.000 0.526 238 E N -1.031 118.960 120.200 -0.347 0.000 2.219 238 E HA -0.198 4.155 4.350 0.005 0.000 0.198 238 E C 0.256 176.519 176.600 -0.562 0.000 0.998 238 E CA 1.442 57.491 56.400 -0.585 0.000 0.818 238 E CB -0.421 28.697 29.700 -0.969 0.000 0.741 238 E HN 0.542 nan 8.360 nan 0.000 0.477 239 Y N -0.792 119.491 120.300 -0.028 0.000 2.672 239 Y HA 0.364 4.917 4.550 0.005 0.000 0.252 239 Y C 0.096 175.974 175.900 -0.037 0.000 1.132 239 Y CA -0.671 57.410 58.100 -0.032 0.000 1.228 239 Y CB 0.259 38.699 38.460 -0.034 0.000 1.310 239 Y HN -0.243 nan 8.280 nan 0.000 0.549 240 T N 1.569 116.191 114.554 0.115 0.000 2.848 240 T HA 0.372 4.725 4.350 0.005 0.000 0.285 240 T C -0.716 173.980 174.700 -0.006 0.000 0.995 240 T CA -0.777 61.360 62.100 0.063 0.000 0.970 240 T CB 1.541 70.453 68.868 0.072 0.000 0.976 240 T HN -0.020 nan 8.240 nan 0.000 0.441 241 N N 2.296 121.002 118.700 0.009 0.000 2.443 241 N HA 0.252 4.995 4.740 0.005 0.000 0.295 241 N C -0.490 175.032 175.510 0.021 0.000 1.076 241 N CA -0.518 52.524 53.050 -0.013 0.000 0.919 241 N CB 1.764 40.256 38.487 0.009 0.000 1.176 241 N HN 0.681 nan 8.380 nan 0.000 0.487 242 E N 2.715 122.931 120.200 0.027 0.000 2.073 242 E HA 0.184 4.537 4.350 0.005 0.000 0.269 242 E C -0.861 175.833 176.600 0.157 0.000 0.917 242 E CA -0.683 55.785 56.400 0.114 0.000 0.757 242 E CB 0.507 30.304 29.700 0.161 0.000 1.111 242 E HN 0.258 nan 8.360 nan 0.000 0.410 243 L N 4.387 125.684 121.223 0.123 0.000 2.367 243 L HA 0.213 4.556 4.340 0.005 0.000 0.275 243 L C 0.341 177.265 176.870 0.089 0.000 1.129 243 L CA 0.459 55.347 54.840 0.081 0.000 0.839 243 L CB 0.819 42.889 42.059 0.018 0.000 1.133 243 L HN 0.414 nan 8.230 nan 0.000 0.453 244 K N 4.846 125.256 120.400 0.018 0.000 2.292 244 K HA 0.528 4.852 4.320 0.005 0.000 0.270 244 K C -1.198 175.311 176.600 -0.152 0.000 1.062 244 K CA -0.407 55.759 56.287 -0.202 0.000 0.916 244 K CB 0.394 32.811 32.500 -0.138 0.000 1.166 244 K HN 0.517 nan 8.250 nan 0.000 0.458 245 L N 3.363 124.495 121.223 -0.151 0.000 2.334 245 L HA 0.570 4.913 4.340 0.005 0.000 0.272 245 L C -0.307 176.542 176.870 -0.034 0.000 1.020 245 L CA -0.900 53.908 54.840 -0.054 0.000 0.812 245 L CB 1.610 43.671 42.059 0.004 0.000 1.264 245 L HN 0.545 nan 8.230 nan 0.000 0.439 246 K N 1.604 121.998 120.400 -0.008 0.000 2.565 246 K HA 0.271 4.594 4.320 0.005 0.000 0.251 246 K C -1.820 174.791 176.600 0.018 0.000 0.956 246 K CA -0.582 55.711 56.287 0.011 0.000 0.809 246 K CB 1.937 34.429 32.500 -0.015 0.000 1.267 246 K HN 0.742 nan 8.250 nan 0.000 0.438 247 D N 2.343 122.769 120.400 0.044 0.000 2.588 247 D HA 0.254 4.897 4.640 0.005 0.000 0.268 247 D C 0.838 177.158 176.300 0.033 0.000 1.176 247 D CA -0.429 53.592 54.000 0.034 0.000 1.080 247 D CB 0.664 41.501 40.800 0.062 0.000 1.186 247 D HN 0.402 nan 8.370 nan 0.000 0.619 248 A N -0.402 122.442 122.820 0.040 0.000 2.178 248 A HA -0.105 4.218 4.320 0.005 0.000 0.218 248 A C 1.870 179.479 177.584 0.041 0.000 1.157 248 A CA 1.958 54.017 52.037 0.037 0.000 0.689 248 A CB -0.961 18.072 19.000 0.055 0.000 0.787 248 A HN 0.575 nan 8.150 nan 0.000 0.465 249 S N -2.266 113.466 115.700 0.054 0.000 2.558 249 S HA 0.367 4.840 4.470 0.005 0.000 0.217 249 S C 1.470 176.093 174.600 0.038 0.000 0.975 249 S CA 1.062 59.290 58.200 0.046 0.000 0.912 249 S CB -0.249 62.984 63.200 0.056 0.000 0.776 249 S HN 1.848 nan 8.310 nan 0.000 0.526 250 G N 0.322 109.143 108.800 0.036 0.000 2.179 250 G HA2 -0.234 3.729 3.960 0.005 0.000 0.260 250 G HA3 -0.234 3.729 3.960 0.005 0.000 0.260 250 G C -0.028 174.893 174.900 0.034 0.000 0.977 250 G CA 0.152 45.267 45.100 0.025 0.000 0.641 250 G HN 0.541 nan 8.290 nan 0.000 0.533 251 Q N 0.330 120.168 119.800 0.064 0.000 2.288 251 Q HA 0.547 4.890 4.340 0.005 0.000 0.254 251 Q C 0.227 176.282 176.000 0.092 0.000 0.932 251 Q CA -0.146 55.709 55.803 0.086 0.000 0.902 251 Q CB 1.673 30.512 28.738 0.170 0.000 1.203 251 Q HN 0.258 nan 8.270 nan 0.000 0.415 252 V N 4.490 124.410 119.914 0.010 0.000 2.472 252 V HA 0.506 4.629 4.120 0.005 0.000 0.290 252 V C -0.455 175.563 176.094 -0.126 0.000 1.037 252 V CA -0.330 61.936 62.300 -0.056 0.000 0.908 252 V CB 0.967 32.714 31.823 -0.127 0.000 0.985 252 V HN 0.605 nan 8.190 nan 0.000 0.454 253 F N 2.570 122.417 119.950 -0.173 0.000 2.599 253 F HA 0.655 5.186 4.527 0.005 0.000 0.311 253 F C -0.743 174.887 175.800 -0.283 0.000 1.076 253 F CA -0.665 57.269 58.000 -0.110 0.000 0.937 253 F CB 2.174 41.188 39.000 0.022 0.000 1.282 253 F HN 0.325 nan 8.300 nan 0.000 0.460 254 Y N 0.379 120.824 120.300 0.242 0.000 2.468 254 Y HA 0.652 5.205 4.550 0.005 0.000 0.342 254 Y C 0.134 176.125 175.900 0.152 0.000 1.021 254 Y CA -0.714 57.472 58.100 0.144 0.000 1.079 254 Y CB 2.398 40.903 38.460 0.074 0.000 1.226 254 Y HN 0.463 nan 8.280 nan 0.000 0.460 255 T N 3.030 117.730 114.554 0.244 0.000 3.012 255 T HA 0.499 4.852 4.350 0.005 0.000 0.330 255 T C -1.481 173.288 174.700 0.115 0.000 1.321 255 T CA -0.698 61.489 62.100 0.146 0.000 1.067 255 T CB 0.632 69.546 68.868 0.078 0.000 1.235 255 T HN 0.517 nan 8.240 nan 0.000 0.479 256 L N 3.006 124.282 121.223 0.088 0.000 2.371 256 L HA 0.649 4.992 4.340 0.005 0.000 0.272 256 L C 0.386 177.310 176.870 0.090 0.000 1.124 256 L CA -0.548 54.339 54.840 0.077 0.000 0.816 256 L CB 1.559 43.651 42.059 0.056 0.000 1.129 256 L HN 0.588 nan 8.230 nan 0.000 0.448 257 S N 4.005 119.769 115.700 0.107 0.000 2.746 257 S HA 0.437 4.910 4.470 0.005 0.000 0.273 257 S C -0.477 174.218 174.600 0.158 0.000 1.172 257 S CA -0.723 57.600 58.200 0.206 0.000 1.116 257 S CB 0.374 63.676 63.200 0.171 0.000 1.057 257 S HN 0.470 nan 8.310 nan 0.000 0.483 258 L N 5.300 126.574 121.223 0.086 0.000 2.593 258 L HA 0.049 4.392 4.340 0.005 0.000 0.287 258 L C 1.715 178.599 176.870 0.023 0.000 1.243 258 L CA 0.076 54.917 54.840 0.002 0.000 0.890 258 L CB 0.362 42.346 42.059 -0.126 0.000 1.134 258 L HN 0.735 nan 8.230 nan 0.000 0.502 259 K N 2.152 122.578 120.400 0.042 0.000 2.026 259 K HA -0.211 4.112 4.320 0.005 0.000 0.208 259 K C 1.734 178.358 176.600 0.040 0.000 1.048 259 K CA 1.099 57.415 56.287 0.048 0.000 0.929 259 K CB -0.148 32.377 32.500 0.042 0.000 0.713 259 K HN 0.461 nan 8.250 nan 0.000 0.439 260 L N 1.980 123.213 121.223 0.017 0.000 2.017 260 L HA -0.164 4.179 4.340 0.005 0.000 0.208 260 L C 2.249 179.115 176.870 -0.006 0.000 1.073 260 L CA 1.844 56.694 54.840 0.017 0.000 0.745 260 L CB -0.381 41.681 42.059 0.005 0.000 0.894 260 L HN 0.032 nan 8.230 nan 0.000 0.432 261 K N -0.973 119.321 120.400 -0.176 0.000 2.025 261 K HA -0.114 4.209 4.320 0.005 0.000 0.207 261 K C 0.147 176.578 176.600 -0.282 0.000 1.049 261 K CA 1.342 57.366 56.287 -0.439 0.000 0.933 261 K CB -0.141 31.721 32.500 -1.064 0.000 0.714 261 K HN 0.321 nan 8.250 nan 0.000 0.438 262 F N 1.467 121.493 119.950 0.128 0.000 2.389 262 F HA 0.279 4.809 4.527 0.005 0.000 0.327 262 F C -1.865 174.004 175.800 0.116 0.000 1.204 262 F CA -1.971 56.152 58.000 0.204 0.000 1.209 262 F CB 1.539 40.588 39.000 0.082 0.000 1.460 262 F HN 0.062 nan 8.300 nan 0.000 0.537 263 P HA -0.133 nan 4.420 nan 0.000 0.245 263 P C 0.768 178.131 177.300 0.105 0.000 1.212 263 P CA 1.066 64.244 63.100 0.130 0.000 0.774 263 P CB -0.165 31.590 31.700 0.092 0.000 0.999 264 H N -0.665 118.330 119.070 -0.125 0.000 2.551 264 H HA 0.151 4.710 4.556 0.005 0.000 0.271 264 H C 0.530 175.815 175.328 -0.071 0.000 0.984 264 H CA -0.371 55.595 56.048 -0.136 0.000 1.164 264 H CB -1.376 28.231 29.762 -0.259 0.000 1.437 264 H HN -0.089 nan 8.280 nan 0.000 0.550 265 V N 0.590 120.314 119.914 -0.317 0.000 2.740 265 V HA 0.400 4.523 4.120 0.005 0.000 0.303 265 V C 0.124 176.145 176.094 -0.121 0.000 1.054 265 V CA -0.606 61.531 62.300 -0.271 0.000 1.106 265 V CB 0.908 32.618 31.823 -0.189 0.000 0.957 265 V HN 0.221 nan 8.190 nan 0.000 0.486 266 R N 2.110 122.552 120.500 -0.097 0.000 2.584 266 R HA 0.415 4.758 4.340 0.005 0.000 0.276 266 R C -0.559 175.721 176.300 -0.035 0.000 1.046 266 R CA -0.574 55.497 56.100 -0.047 0.000 0.906 266 R CB 1.861 32.142 30.300 -0.031 0.000 1.215 266 R HN 0.869 nan 8.270 nan 0.000 0.449 267 T N 0.848 115.391 114.554 -0.019 0.000 2.928 267 T HA 0.277 4.630 4.350 0.005 0.000 0.305 267 T C 1.297 175.991 174.700 -0.009 0.000 1.035 267 T CA 1.587 63.681 62.100 -0.010 0.000 1.145 267 T CB 0.582 69.452 68.868 0.003 0.000 0.963 267 T HN 0.823 nan 8.240 nan 0.000 0.545 268 G N 2.469 111.262 108.800 -0.011 0.000 2.217 268 G HA2 -0.188 3.775 3.960 0.005 0.000 0.246 268 G HA3 -0.188 3.775 3.960 0.005 0.000 0.246 268 G C 0.038 174.930 174.900 -0.014 0.000 0.990 268 G CA -0.346 44.746 45.100 -0.013 0.000 0.627 268 G HN 0.611 nan 8.290 nan 0.000 0.522 269 E N -0.004 120.188 120.200 -0.013 0.000 2.283 269 E HA 0.602 4.955 4.350 0.005 0.000 0.271 269 E C 0.200 176.802 176.600 0.004 0.000 1.031 269 E CA -0.564 55.835 56.400 -0.002 0.000 0.868 269 E CB 1.957 31.657 29.700 -0.000 0.000 1.094 269 E HN 0.192 nan 8.360 nan 0.000 0.401 270 V N 2.145 122.080 119.914 0.035 0.000 2.427 270 V HA 0.376 4.499 4.120 0.005 0.000 0.286 270 V C 0.132 176.343 176.094 0.196 0.000 1.034 270 V CA -0.645 61.686 62.300 0.052 0.000 0.893 270 V CB 1.435 33.234 31.823 -0.040 0.000 0.982 270 V HN 0.481 nan 8.190 nan 0.000 0.452 271 V N 2.773 122.777 119.914 0.150 0.000 2.962 271 V HA 0.721 4.845 4.120 0.005 0.000 0.313 271 V C -0.545 175.625 176.094 0.125 0.000 1.099 271 V CA -1.142 61.240 62.300 0.136 0.000 0.971 271 V CB 1.984 33.781 31.823 -0.044 0.000 1.028 271 V HN 0.897 nan 8.190 nan 0.000 0.430 272 R N 2.870 123.389 120.500 0.032 0.000 2.294 272 R HA 0.698 5.041 4.340 0.005 0.000 0.319 272 R C -1.312 174.953 176.300 -0.059 0.000 0.984 272 R CA -0.716 55.383 56.100 -0.001 0.000 0.861 272 R CB 1.324 31.605 30.300 -0.033 0.000 1.104 272 R HN 0.891 nan 8.270 nan 0.000 0.451 273 I N 4.518 125.061 120.570 -0.045 0.000 2.312 273 I HA 0.262 4.435 4.170 0.005 0.000 0.290 273 I C 0.016 176.118 176.117 -0.025 0.000 1.008 273 I CA -0.933 60.324 61.300 -0.072 0.000 1.226 273 I CB 1.404 39.351 38.000 -0.089 0.000 1.371 273 I HN 0.435 nan 8.210 nan 0.000 0.468 274 R N 5.720 126.211 120.500 -0.015 0.000 2.210 274 R HA 0.331 4.674 4.340 0.005 0.000 0.338 274 R C -0.258 176.051 176.300 0.016 0.000 1.062 274 R CA 0.009 56.124 56.100 0.024 0.000 0.902 274 R CB 0.266 30.597 30.300 0.053 0.000 1.050 274 R HN 0.687 nan 8.270 nan 0.000 0.461 275 S N 2.219 117.913 115.700 -0.010 0.000 3.576 275 S HA 0.015 4.488 4.470 0.005 0.000 0.658 275 S C -1.195 173.303 174.600 -0.169 0.000 0.560 275 S CA 0.350 58.525 58.200 -0.042 0.000 1.438 275 S CB -1.304 61.966 63.200 0.117 0.000 0.937 275 S HN 1.083 nan 8.310 nan 0.000 0.998 276 A N 4.105 126.679 122.820 -0.410 0.000 2.498 276 A HA 0.982 5.305 4.320 0.005 0.000 0.298 276 A C 0.009 177.038 177.584 -0.924 0.000 1.075 276 A CA 0.044 51.753 52.037 -0.547 0.000 0.714 276 A CB 1.880 20.579 19.000 -0.500 0.000 1.299 276 A HN 1.777 nan 8.150 nan 0.000 0.407 277 T N -1.703 112.541 114.554 -0.516 0.000 2.907 277 T HA 0.573 4.926 4.350 0.005 0.000 0.292 277 T C -0.815 173.923 174.700 0.063 0.000 1.043 277 T CA -0.448 61.491 62.100 -0.268 0.000 1.003 277 T CB 1.161 69.993 68.868 -0.060 0.000 1.084 277 T HN 0.795 nan 8.240 nan 0.000 0.483 278 Y N 1.897 122.358 120.300 0.269 0.000 2.402 278 Y HA 0.364 4.917 4.550 0.005 0.000 0.333 278 Y C 0.115 176.138 175.900 0.205 0.000 1.076 278 Y CA -0.436 57.842 58.100 0.298 0.000 1.299 278 Y CB 0.682 39.334 38.460 0.320 0.000 1.197 278 Y HN 0.789 nan 8.280 nan 0.000 0.517 279 D N 5.537 125.744 120.400 -0.322 0.000 2.393 279 D HA 0.066 4.709 4.640 0.005 0.000 0.232 279 D C 0.548 176.685 176.300 -0.272 0.000 1.192 279 D CA 0.196 54.078 54.000 -0.198 0.000 0.882 279 D CB 0.599 41.329 40.800 -0.117 0.000 1.038 279 D HN 0.782 nan 8.370 nan 0.000 0.499 280 E N 1.122 121.337 120.200 0.025 0.000 2.268 280 E HA -0.122 4.231 4.350 0.005 0.000 0.195 280 E C 1.421 178.068 176.600 0.078 0.000 0.995 280 E CA 0.988 57.487 56.400 0.164 0.000 0.836 280 E CB 0.203 30.039 29.700 0.227 0.000 0.763 280 E HN 0.588 nan 8.360 nan 0.000 0.491 281 T N -1.953 112.620 114.554 0.031 0.000 3.194 281 T HA 0.084 4.437 4.350 0.005 0.000 0.251 281 T C 0.631 175.335 174.700 0.006 0.000 1.132 281 T CA -0.182 61.932 62.100 0.024 0.000 1.028 281 T CB 0.233 69.113 68.868 0.019 0.000 0.976 281 T HN -0.220 nan 8.240 nan 0.000 0.535 282 S N 1.119 116.809 115.700 -0.016 0.000 2.498 282 S HA 0.427 4.900 4.470 0.005 0.000 0.324 282 S C 0.942 175.538 174.600 -0.007 0.000 1.071 282 S CA -0.617 57.571 58.200 -0.020 0.000 1.113 282 S CB 1.529 64.705 63.200 -0.039 0.000 0.976 282 S HN 0.525 nan 8.310 nan 0.000 0.462 283 T N 1.942 116.501 114.554 0.007 0.000 3.040 283 T HA 0.029 4.382 4.350 0.005 0.000 0.252 283 T C 1.237 175.941 174.700 0.007 0.000 1.064 283 T CA 0.421 62.532 62.100 0.019 0.000 1.110 283 T CB 0.016 68.898 68.868 0.024 0.000 0.921 283 T HN 0.358 nan 8.240 nan 0.000 0.480 284 Q N 1.238 121.034 119.800 -0.006 0.000 2.435 284 Q HA 0.142 4.485 4.340 0.005 0.000 0.207 284 Q C 0.301 176.285 176.000 -0.027 0.000 0.956 284 Q CA 0.733 56.528 55.803 -0.015 0.000 0.917 284 Q CB 0.071 28.798 28.738 -0.019 0.000 0.997 284 Q HN 0.794 nan 8.270 nan 0.000 0.497 285 K N -1.504 118.879 120.400 -0.028 0.000 2.598 285 K HA 0.327 4.650 4.320 0.005 0.000 0.271 285 K C -1.010 175.573 176.600 -0.028 0.000 0.947 285 K CA -0.873 55.403 56.287 -0.018 0.000 0.854 285 K CB 1.192 33.651 32.500 -0.070 0.000 1.401 285 K HN -0.400 nan 8.250 nan 0.000 0.415 286 K N 1.965 122.308 120.400 -0.096 0.000 2.378 286 K HA 0.252 4.575 4.320 0.005 0.000 0.288 286 K C -0.532 176.041 176.600 -0.045 0.000 1.057 286 K CA -0.392 55.680 56.287 -0.359 0.000 0.971 286 K CB 1.041 32.866 32.500 -1.125 0.000 0.975 286 K HN 0.473 nan 8.250 nan 0.000 0.475 287 V N 4.745 124.754 119.914 0.158 0.000 2.735 287 V HA 0.445 4.568 4.120 0.005 0.000 0.310 287 V C 0.049 176.330 176.094 0.313 0.000 1.061 287 V CA -1.007 61.471 62.300 0.297 0.000 0.913 287 V CB 2.178 34.065 31.823 0.107 0.000 1.005 287 V HN 0.545 nan 8.190 nan 0.000 0.428 288 L N 4.518 125.885 121.223 0.240 0.000 2.317 288 L HA 0.613 4.956 4.340 0.005 0.000 0.281 288 L C -0.715 176.159 176.870 0.008 0.000 1.024 288 L CA -0.507 54.360 54.840 0.045 0.000 0.810 288 L CB 1.909 43.943 42.059 -0.043 0.000 1.240 288 L HN 0.482 nan 8.230 nan 0.000 0.427 289 I N 3.960 124.505 120.570 -0.043 0.000 2.359 289 I HA 0.391 4.564 4.170 0.005 0.000 0.294 289 I C -0.338 175.723 176.117 -0.093 0.000 0.987 289 I CA -0.428 60.843 61.300 -0.049 0.000 1.225 289 I CB 1.588 39.565 38.000 -0.038 0.000 1.366 289 I HN 0.359 nan 8.210 nan 0.000 0.466 290 L N 4.636 125.813 121.223 -0.077 0.000 2.322 290 L HA 0.593 4.936 4.340 0.005 0.000 0.269 290 L C -0.126 176.656 176.870 -0.148 0.000 1.012 290 L CA -0.509 54.269 54.840 -0.103 0.000 0.815 290 L CB 1.972 44.011 42.059 -0.033 0.000 1.295 290 L HN 0.544 nan 8.230 nan 0.000 0.438 291 S N -2.352 113.184 115.700 -0.273 0.000 2.704 291 S HA 0.234 4.707 4.470 0.005 0.000 0.305 291 S C 0.682 175.064 174.600 -0.364 0.000 1.107 291 S CA -0.604 57.340 58.200 -0.426 0.000 0.993 291 S CB 1.332 63.920 63.200 -1.019 0.000 1.110 291 S HN 0.833 nan 8.310 nan 0.000 0.534 292 H N -0.172 118.644 119.070 -0.424 0.000 2.518 292 H HA -0.138 4.421 4.556 0.005 0.000 0.292 292 H C 1.211 176.501 175.328 -0.064 0.000 1.068 292 H CA 1.870 57.798 56.048 -0.201 0.000 1.275 292 H CB -0.526 29.207 29.762 -0.048 0.000 1.375 292 H HN 0.756 nan 8.280 nan 0.000 0.563 293 Y N -0.364 119.740 120.300 -0.325 0.000 2.462 293 Y HA 0.434 4.987 4.550 0.005 0.000 0.261 293 Y C 0.548 176.419 175.900 -0.048 0.000 1.146 293 Y CA -0.885 57.035 58.100 -0.300 0.000 1.283 293 Y CB -0.293 37.614 38.460 -0.921 0.000 1.090 293 Y HN -0.001 nan 8.280 nan 0.000 0.526 294 S N 2.128 117.791 115.700 -0.062 0.000 2.573 294 S HA 0.142 4.615 4.470 0.005 0.000 0.277 294 S C -0.219 174.530 174.600 0.250 0.000 1.346 294 S CA -0.340 57.900 58.200 0.067 0.000 1.034 294 S CB 0.412 63.586 63.200 -0.044 0.000 0.879 294 S HN 0.530 nan 8.310 nan 0.000 0.528 295 N N 0.412 119.231 118.700 0.199 0.000 2.277 295 N HA 0.465 5.208 4.740 0.005 0.000 0.286 295 N C -1.724 173.730 175.510 -0.093 0.000 1.140 295 N CA -0.575 52.638 53.050 0.272 0.000 0.799 295 N CB 1.094 39.786 38.487 0.342 0.000 1.596 295 N HN 0.503 nan 8.380 nan 0.000 0.473 296 I N 3.113 123.450 120.570 -0.388 0.000 2.382 296 I HA 0.430 4.603 4.170 0.005 0.000 0.285 296 I C -0.531 175.564 176.117 -0.036 0.000 1.007 296 I CA -0.540 60.489 61.300 -0.452 0.000 1.142 296 I CB 1.013 38.417 38.000 -0.992 0.000 1.289 296 I HN 0.368 nan 8.210 nan 0.000 0.453 297 I N 5.596 126.142 120.570 -0.040 0.000 2.433 297 I HA 0.338 4.511 4.170 0.005 0.000 0.292 297 I C 0.688 176.718 176.117 -0.146 0.000 1.001 297 I CA -0.362 60.931 61.300 -0.011 0.000 1.119 297 I CB 2.160 40.095 38.000 -0.108 0.000 1.289 297 I HN 0.543 nan 8.210 nan 0.000 0.438 298 T N 1.606 116.133 114.554 -0.045 0.000 2.849 298 T HA 0.629 4.982 4.350 0.005 0.000 0.276 298 T C -0.419 174.133 174.700 -0.246 0.000 0.971 298 T CA -0.447 61.629 62.100 -0.040 0.000 0.949 298 T CB 0.917 69.847 68.868 0.102 0.000 1.093 298 T HN 0.143 nan 8.240 nan 0.000 0.545 299 F N 0.083 120.043 119.950 0.017 0.000 2.538 299 F HA 0.541 5.071 4.527 0.004 0.000 0.325 299 F C 0.644 176.396 175.800 -0.080 0.000 1.066 299 F CA -1.781 56.212 58.000 -0.013 0.000 0.946 299 F CB 1.202 40.232 39.000 0.050 0.000 1.199 299 F HN 0.650 nan 8.300 nan 0.000 0.473 300 I N 0.110 120.655 120.570 -0.040 0.000 2.754 300 I HA 0.074 4.247 4.170 0.005 0.000 0.285 300 I C 1.478 177.583 176.117 -0.019 0.000 1.166 300 I CA -0.577 60.663 61.300 -0.100 0.000 1.417 300 I CB 0.546 38.392 38.000 -0.258 0.000 1.382 300 I HN 0.666 nan 8.210 nan 0.000 0.588 301 Q N 3.345 123.137 119.800 -0.014 0.000 2.197 301 Q HA -0.257 4.086 4.340 0.005 0.000 0.211 301 Q C 1.914 177.919 176.000 0.009 0.000 0.993 301 Q CA 2.805 58.609 55.803 0.002 0.000 0.883 301 Q CB -0.152 28.583 28.738 -0.004 0.000 0.916 301 Q HN 0.985 nan 8.270 nan 0.000 0.418 302 S N -0.826 114.879 115.700 0.007 0.000 2.650 302 S HA 0.072 4.545 4.470 0.005 0.000 0.219 302 S C 0.726 175.370 174.600 0.073 0.000 0.960 302 S CA 0.231 58.449 58.200 0.029 0.000 0.925 302 S CB 0.046 63.266 63.200 0.034 0.000 0.775 302 S HN 0.228 nan 8.310 nan 0.000 0.525 303 S N 1.760 117.520 115.700 0.100 0.000 2.509 303 S HA 0.141 4.614 4.470 0.005 0.000 0.287 303 S C 1.116 175.726 174.600 0.016 0.000 1.248 303 S CA -0.470 57.832 58.200 0.170 0.000 1.089 303 S CB 0.672 63.995 63.200 0.204 0.000 0.900 303 S HN 0.628 nan 8.310 nan 0.000 0.496 304 K N 4.005 124.400 120.400 -0.008 0.000 2.057 304 K HA -0.111 4.212 4.320 0.005 0.000 0.206 304 K C 1.881 178.409 176.600 -0.121 0.000 1.050 304 K CA 1.325 57.570 56.287 -0.071 0.000 0.935 304 K CB -0.248 32.198 32.500 -0.091 0.000 0.715 304 K HN 0.656 nan 8.250 nan 0.000 0.439 305 L N 1.224 122.341 121.223 -0.176 0.000 1.994 305 L HA -0.104 4.239 4.340 0.005 0.000 0.208 305 L C 2.267 178.930 176.870 -0.344 0.000 1.071 305 L CA 2.232 56.914 54.840 -0.264 0.000 0.745 305 L CB -0.824 41.023 42.059 -0.352 0.000 0.892 305 L HN 0.229 nan 8.230 nan 0.000 0.431 306 A N -0.774 121.763 122.820 -0.473 0.000 1.933 306 A HA -0.252 4.071 4.320 0.005 0.000 0.218 306 A C 2.461 179.938 177.584 -0.178 0.000 1.175 306 A CA 1.948 53.753 52.037 -0.388 0.000 0.628 306 A CB -0.625 18.186 19.000 -0.316 0.000 0.814 306 A HN 0.528 nan 8.150 nan 0.000 0.444 307 K N -0.164 120.157 120.400 -0.131 0.000 2.026 307 K HA -0.174 4.149 4.320 0.005 0.000 0.208 307 K C 1.908 178.459 176.600 -0.080 0.000 1.048 307 K CA 1.670 57.909 56.287 -0.081 0.000 0.929 307 K CB -0.176 32.288 32.500 -0.060 0.000 0.713 307 K HN 0.635 nan 8.250 nan 0.000 0.439 308 E N 0.279 120.423 120.200 -0.092 0.000 2.106 308 E HA -0.180 4.173 4.350 0.005 0.000 0.192 308 E C 1.930 178.485 176.600 -0.075 0.000 0.984 308 E CA 0.749 57.103 56.400 -0.076 0.000 0.806 308 E CB 0.038 29.694 29.700 -0.073 0.000 0.750 308 E HN 0.141 nan 8.360 nan 0.000 0.458 309 L N 0.882 122.045 121.223 -0.101 0.000 2.109 309 L HA -0.082 4.261 4.340 0.005 0.000 0.207 309 L C 2.170 178.998 176.870 -0.070 0.000 1.086 309 L CA 1.426 56.212 54.840 -0.089 0.000 0.760 309 L CB -0.476 41.507 42.059 -0.127 0.000 0.910 309 L HN 0.002 nan 8.230 nan 0.000 0.437 310 R N -1.033 119.424 120.500 -0.072 0.000 2.127 310 R HA -0.131 4.212 4.340 0.005 0.000 0.238 310 R C 2.077 178.351 176.300 -0.044 0.000 1.134 310 R CA 1.332 57.401 56.100 -0.051 0.000 0.975 310 R CB -0.305 29.968 30.300 -0.045 0.000 0.865 310 R HN 0.387 nan 8.270 nan 0.000 0.447 311 A N 0.905 123.698 122.820 -0.045 0.000 1.887 311 A HA -0.075 4.248 4.320 0.005 0.000 0.212 311 A C 2.013 179.574 177.584 -0.038 0.000 1.198 311 A CA 0.714 52.727 52.037 -0.039 0.000 0.628 311 A CB -0.174 18.803 19.000 -0.038 0.000 0.847 311 A HN 0.144 nan 8.150 nan 0.000 0.449 312 K N -0.060 120.316 120.400 -0.039 0.000 2.002 312 K HA -0.044 4.279 4.320 0.005 0.000 0.209 312 K C 0.008 176.588 176.600 -0.032 0.000 1.048 312 K CA 0.963 57.230 56.287 -0.033 0.000 0.930 312 K CB -0.291 32.190 32.500 -0.032 0.000 0.714 312 K HN 0.471 nan 8.250 nan 0.000 0.438 313 I N 2.882 123.432 120.570 -0.034 0.000 2.452 313 I HA 0.024 4.197 4.170 0.005 0.000 0.287 313 I C 0.057 176.152 176.117 -0.037 0.000 1.079 313 I CA -0.300 60.982 61.300 -0.031 0.000 1.387 313 I CB 1.121 39.104 38.000 -0.029 0.000 1.404 313 I HN 0.251 nan 8.210 nan 0.000 0.522 314 Q N 4.216 123.991 119.800 -0.041 0.000 2.301 314 Q HA 0.277 4.620 4.340 0.005 0.000 0.267 314 Q C -0.689 175.270 176.000 -0.068 0.000 1.035 314 Q CA -0.900 54.870 55.803 -0.055 0.000 0.856 314 Q CB 1.865 30.567 28.738 -0.060 0.000 1.337 314 Q HN 0.464 nan 8.270 nan 0.000 0.450 315 D N 1.368 121.714 120.400 -0.089 0.000 2.563 315 D HA -0.094 4.549 4.640 0.005 0.000 0.229 315 D C -0.816 175.387 176.300 -0.162 0.000 1.159 315 D CA 0.971 54.900 54.000 -0.119 0.000 0.869 315 D CB 0.589 41.286 40.800 -0.171 0.000 1.203 315 D HN 0.312 nan 8.370 nan 0.000 0.478 316 D N 1.600 121.944 120.400 -0.094 0.000 2.757 316 D HA 0.155 4.798 4.640 0.005 0.000 0.249 316 D C -0.460 175.920 176.300 0.133 0.000 1.168 316 D CA -0.407 53.569 54.000 -0.041 0.000 0.870 316 D CB 0.576 41.376 40.800 -0.000 0.000 1.411 316 D HN 0.548 nan 8.370 nan 0.000 0.525 317 H N 1.132 120.229 119.070 0.046 0.000 2.785 317 H HA 0.068 4.627 4.556 0.005 0.000 0.268 317 H C 1.783 177.174 175.328 0.105 0.000 1.153 317 H CA 0.030 56.140 56.048 0.104 0.000 1.111 317 H CB 0.987 30.824 29.762 0.125 0.000 1.633 317 H HN 0.360 nan 8.280 nan 0.000 0.576 318 S N 0.116 115.918 115.700 0.169 0.000 2.368 318 S HA -0.148 4.325 4.470 0.005 0.000 0.225 318 S C 2.077 176.734 174.600 0.095 0.000 1.030 318 S CA 1.153 59.419 58.200 0.109 0.000 0.999 318 S CB -0.714 62.524 63.200 0.063 0.000 0.844 318 S HN 0.134 nan 8.310 nan 0.000 0.459 319 V N 2.154 122.129 119.914 0.101 0.000 2.295 319 V HA -0.143 3.980 4.120 0.005 0.000 0.246 319 V C 2.820 178.943 176.094 0.049 0.000 1.049 319 V CA 2.279 64.630 62.300 0.086 0.000 1.024 319 V CB -1.029 30.882 31.823 0.147 0.000 0.648 319 V HN 0.427 nan 8.190 nan 0.000 0.447 320 E N 0.181 120.414 120.200 0.054 0.000 2.031 320 E HA -0.175 4.178 4.350 0.005 0.000 0.193 320 E C 2.170 178.718 176.600 -0.087 0.000 0.994 320 E CA 1.472 57.832 56.400 -0.068 0.000 0.800 320 E CB -0.698 28.945 29.700 -0.096 0.000 0.752 320 E HN 0.359 nan 8.360 nan 0.000 0.447 321 V N 0.989 120.941 119.914 0.064 0.000 2.380 321 V HA -0.315 3.808 4.120 0.005 0.000 0.251 321 V C 2.131 178.237 176.094 0.021 0.000 1.063 321 V CA 1.922 64.273 62.300 0.085 0.000 1.055 321 V CB -0.822 31.096 31.823 0.158 0.000 0.657 321 V HN 0.373 nan 8.190 nan 0.000 0.455 322 A N 0.243 123.074 122.820 0.017 0.000 2.016 322 A HA -0.118 4.205 4.320 0.005 0.000 0.217 322 A C 2.491 180.062 177.584 -0.022 0.000 1.162 322 A CA 1.629 53.669 52.037 0.005 0.000 0.662 322 A CB -0.482 18.526 19.000 0.014 0.000 0.812 322 A HN 0.679 nan 8.150 nan 0.000 0.450 323 S N 0.222 115.892 115.700 -0.051 0.000 2.406 323 S HA -0.019 4.454 4.470 0.005 0.000 0.228 323 S C 1.692 176.242 174.600 -0.084 0.000 1.020 323 S CA 1.042 59.199 58.200 -0.073 0.000 0.965 323 S CB -0.728 62.406 63.200 -0.109 0.000 0.798 323 S HN 0.451 nan 8.310 nan 0.000 0.488 324 L N 0.440 121.599 121.223 -0.106 0.000 2.549 324 L HA 0.047 4.390 4.340 0.005 0.000 0.230 324 L C 2.150 178.992 176.870 -0.046 0.000 1.162 324 L CA 1.012 55.794 54.840 -0.097 0.000 0.834 324 L CB -0.485 41.508 42.059 -0.110 0.000 0.947 324 L HN 0.348 nan 8.230 nan 0.000 0.452 325 K N -0.905 119.476 120.400 -0.031 0.000 2.367 325 K HA 0.109 4.432 4.320 0.005 0.000 0.194 325 K C 0.374 176.966 176.600 -0.013 0.000 1.027 325 K CA -0.033 56.245 56.287 -0.014 0.000 1.075 325 K CB 0.511 33.007 32.500 -0.005 0.000 0.845 325 K HN 0.000 nan 8.250 nan 0.000 0.529 326 K N 0.943 121.331 120.400 -0.020 0.000 2.110 326 K HA 0.189 4.512 4.320 0.005 0.000 0.263 326 K C 0.216 176.811 176.600 -0.009 0.000 0.975 326 K CA -0.110 56.169 56.287 -0.013 0.000 0.895 326 K CB 1.204 33.696 32.500 -0.014 0.000 1.060 326 K HN 0.056 nan 8.250 nan 0.000 0.448 327 N N -0.232 118.467 118.700 -0.002 0.000 2.244 327 N HA -0.075 4.668 4.740 0.005 0.000 0.183 327 N C -0.242 175.277 175.510 0.015 0.000 1.016 327 N CA 0.534 53.585 53.050 0.003 0.000 0.866 327 N CB 0.373 38.860 38.487 0.001 0.000 0.980 327 N HN 0.084 nan 8.380 nan 0.000 0.430 328 V N 0.568 120.494 119.914 0.020 0.000 2.509 328 V HA 0.148 4.271 4.120 0.005 0.000 0.289 328 V C -0.730 175.400 176.094 0.060 0.000 1.026 328 V CA -0.764 61.569 62.300 0.055 0.000 0.872 328 V CB 1.519 33.360 31.823 0.029 0.000 1.017 328 V HN -0.050 nan 8.190 nan 0.000 0.436 329 S N 4.534 120.275 115.700 0.068 0.000 2.475 329 S HA 0.542 5.015 4.470 0.005 0.000 0.281 329 S C 0.745 175.376 174.600 0.051 0.000 1.198 329 S CA -0.561 57.645 58.200 0.010 0.000 1.063 329 S CB 0.912 64.069 63.200 -0.073 0.000 0.972 329 S HN 0.660 nan 8.310 nan 0.000 0.486 330 L N 4.077 125.313 121.223 0.022 0.000 2.591 330 L HA 0.207 4.550 4.340 0.005 0.000 0.228 330 L C 0.198 177.005 176.870 -0.104 0.000 1.133 330 L CA 0.193 55.055 54.840 0.037 0.000 0.880 330 L CB -0.273 41.794 42.059 0.013 0.000 1.033 330 L HN 0.591 nan 8.230 nan 0.000 0.450 331 N N 0.385 118.982 118.700 -0.172 0.000 2.419 331 N HA 0.431 5.175 4.740 0.005 0.000 0.277 331 N C 0.018 175.360 175.510 -0.279 0.000 1.006 331 N CA -0.284 52.590 53.050 -0.293 0.000 0.923 331 N CB 1.540 39.878 38.487 -0.248 0.000 1.140 331 N HN 0.048 nan 8.380 nan 0.000 0.488 332 A N 1.857 124.479 122.820 -0.330 0.000 2.466 332 A HA 0.328 4.651 4.320 0.005 0.000 0.238 332 A C -0.287 177.157 177.584 -0.233 0.000 1.074 332 A CA -0.038 51.806 52.037 -0.321 0.000 0.774 332 A CB 0.330 18.896 19.000 -0.723 0.000 1.015 332 A HN 0.463 nan 8.150 nan 0.000 0.498 333 V N 3.096 122.906 119.914 -0.173 0.000 2.488 333 V HA 0.219 4.342 4.120 0.005 0.000 0.293 333 V C -0.347 175.687 176.094 -0.101 0.000 1.027 333 V CA -0.559 61.626 62.300 -0.192 0.000 0.862 333 V CB 1.557 33.188 31.823 -0.320 0.000 1.008 333 V HN 0.629 nan 8.190 nan 0.000 0.428 334 V N 6.660 126.540 119.914 -0.057 0.000 2.370 334 V HA 0.162 4.285 4.120 0.005 0.000 0.257 334 V C 1.317 177.444 176.094 0.054 0.000 1.064 334 V CA 0.084 62.387 62.300 0.005 0.000 0.975 334 V CB 0.870 32.692 31.823 -0.001 0.000 1.067 334 V HN 0.778 nan 8.190 nan 0.000 0.485 335 L N 3.986 125.226 121.223 0.028 0.000 2.465 335 L HA 0.028 4.371 4.340 0.005 0.000 0.224 335 L C 1.240 178.149 176.870 0.064 0.000 1.145 335 L CA 0.798 55.706 54.840 0.114 0.000 0.834 335 L CB -0.531 41.535 42.059 0.012 0.000 0.944 335 L HN 0.855 nan 8.230 nan 0.000 0.451 336 T N -2.931 111.616 114.554 -0.012 0.000 2.864 336 T HA 0.557 4.910 4.350 0.005 0.000 0.289 336 T C -0.766 173.907 174.700 -0.044 0.000 1.082 336 T CA -0.839 61.215 62.100 -0.077 0.000 1.009 336 T CB 2.783 71.599 68.868 -0.087 0.000 1.234 336 T HN 0.170 nan 8.240 nan 0.000 0.526 337 E N 0.315 120.488 120.200 -0.046 0.000 2.308 337 E HA 0.555 4.908 4.350 0.005 0.000 0.275 337 E C -0.801 175.806 176.600 0.012 0.000 0.890 337 E CA -1.198 55.195 56.400 -0.013 0.000 0.754 337 E CB 2.366 32.056 29.700 -0.017 0.000 1.207 337 E HN 0.795 nan 8.360 nan 0.000 0.426 338 V N 0.580 120.516 119.914 0.036 0.000 2.904 338 V HA 0.344 4.467 4.120 0.005 0.000 0.305 338 V C 0.457 176.605 176.094 0.090 0.000 1.067 338 V CA -0.734 61.613 62.300 0.078 0.000 1.044 338 V CB 1.436 33.312 31.823 0.089 0.000 1.050 338 V HN 0.887 nan 8.190 nan 0.000 0.475 339 D N 2.218 122.703 120.400 0.142 0.000 2.525 339 D HA -0.035 4.608 4.640 0.005 0.000 0.235 339 D C 1.389 177.706 176.300 0.029 0.000 1.137 339 D CA 0.571 54.620 54.000 0.081 0.000 0.868 339 D CB 1.214 42.067 40.800 0.088 0.000 1.180 339 D HN 0.871 nan 8.370 nan 0.000 0.465 340 K N 3.596 123.990 120.400 -0.010 0.000 2.173 340 K HA -0.258 4.065 4.320 0.005 0.000 0.207 340 K C 1.672 178.237 176.600 -0.057 0.000 1.046 340 K CA 1.646 57.919 56.287 -0.024 0.000 0.929 340 K CB -0.263 32.220 32.500 -0.028 0.000 0.720 340 K HN 0.421 nan 8.250 nan 0.000 0.453 341 K N 0.166 120.482 120.400 -0.140 0.000 2.283 341 K HA -0.108 4.215 4.320 0.005 0.000 0.202 341 K C 1.032 177.493 176.600 -0.232 0.000 1.048 341 K CA 1.183 57.341 56.287 -0.214 0.000 0.948 341 K CB -0.138 32.174 32.500 -0.315 0.000 0.742 341 K HN 0.314 nan 8.250 nan 0.000 0.458 342 H N 0.138 119.208 119.070 -0.000 0.000 2.529 342 H HA 0.293 4.852 4.556 0.005 0.000 0.277 342 H C 1.673 177.001 175.328 -0.001 0.000 1.004 342 H CA 0.433 56.481 56.048 -0.001 0.000 1.167 342 H CB 0.559 30.325 29.762 0.007 0.000 1.445 342 H HN 0.395 nan 8.280 nan 0.000 0.554 343 A N 1.071 123.935 122.820 0.074 0.000 1.933 343 A HA -0.015 4.308 4.320 0.005 0.000 0.218 343 A C 2.172 179.778 177.584 0.036 0.000 1.175 343 A CA 1.342 53.407 52.037 0.046 0.000 0.628 343 A CB -0.287 18.725 19.000 0.019 0.000 0.814 343 A HN 0.335 nan 8.150 nan 0.000 0.444 344 A N -1.164 121.674 122.820 0.030 0.000 2.579 344 A HA 0.523 4.846 4.320 0.005 0.000 0.273 344 A C 0.159 177.760 177.584 0.029 0.000 1.363 344 A CA -0.185 51.864 52.037 0.021 0.000 0.953 344 A CB -0.617 18.388 19.000 0.008 0.000 1.034 344 A HN 0.461 nan 8.150 nan 0.000 0.536 345 L N 1.399 122.649 121.223 0.045 0.000 2.313 345 L HA 0.563 4.906 4.340 0.005 0.000 0.283 345 L C -2.321 174.566 176.870 0.028 0.000 1.013 345 L CA -2.016 52.848 54.840 0.040 0.000 0.816 345 L CB 1.471 43.569 42.059 0.065 0.000 1.236 345 L HN 0.073 nan 8.230 nan 0.000 0.419 346 P HA 0.214 nan 4.420 nan 0.000 0.274 346 P C -0.854 176.466 177.300 0.033 0.000 1.231 346 P CA -0.328 62.786 63.100 0.022 0.000 0.790 346 P CB 1.024 32.737 31.700 0.020 0.000 0.951 347 S N 0.458 116.175 115.700 0.029 0.000 2.632 347 S HA 0.466 4.939 4.470 0.005 0.000 0.271 347 S C 0.076 174.703 174.600 0.045 0.000 1.260 347 S CA -0.207 58.013 58.200 0.033 0.000 1.010 347 S CB 0.582 63.790 63.200 0.013 0.000 0.965 347 S HN 0.488 nan 8.310 nan 0.000 0.534 348 T N 1.969 116.552 114.554 0.048 0.000 2.848 348 T HA 0.458 4.811 4.350 0.005 0.000 0.285 348 T C 0.175 174.862 174.700 -0.022 0.000 0.995 348 T CA -0.763 61.354 62.100 0.029 0.000 0.970 348 T CB 1.427 70.333 68.868 0.064 0.000 0.976 348 T HN 0.676 nan 8.240 nan 0.000 0.441 349 S N 2.879 118.565 115.700 -0.024 0.000 2.608 349 S HA 0.336 4.809 4.470 0.005 0.000 0.261 349 S C 1.486 176.047 174.600 -0.065 0.000 1.314 349 S CA -0.828 57.355 58.200 -0.028 0.000 0.992 349 S CB 0.243 63.433 63.200 -0.017 0.000 0.935 349 S HN 0.622 nan 8.310 nan 0.000 0.564 350 L N 0.216 121.391 121.223 -0.081 0.000 2.141 350 L HA -0.092 4.251 4.340 0.005 0.000 0.209 350 L C 2.962 179.753 176.870 -0.132 0.000 1.094 350 L CA 1.287 56.029 54.840 -0.164 0.000 0.763 350 L CB -0.762 41.046 42.059 -0.418 0.000 0.908 350 L HN 0.767 nan 8.230 nan 0.000 0.437 351 Q N 0.703 120.484 119.800 -0.032 0.000 2.061 351 Q HA -0.227 4.116 4.340 0.005 0.000 0.204 351 Q C 1.733 177.858 176.000 0.208 0.000 0.984 351 Q CA 2.015 57.906 55.803 0.147 0.000 0.846 351 Q CB -0.059 28.742 28.738 0.104 0.000 0.902 351 Q HN 0.424 nan 8.270 nan 0.000 0.421 352 D N -0.750 119.731 120.400 0.134 0.000 2.137 352 D HA -0.100 4.543 4.640 0.005 0.000 0.202 352 D C 1.775 178.041 176.300 -0.057 0.000 0.970 352 D CA 0.511 54.599 54.000 0.145 0.000 0.837 352 D CB -0.121 40.712 40.800 0.055 0.000 0.981 352 D HN 0.202 nan 8.370 nan 0.000 0.475 353 L N -0.254 120.838 121.223 -0.219 0.000 2.042 353 L HA -0.136 4.207 4.340 0.005 0.000 0.210 353 L C 1.805 178.358 176.870 -0.529 0.000 1.076 353 L CA 1.596 56.114 54.840 -0.537 0.000 0.749 353 L CB -0.492 41.125 42.059 -0.737 0.000 0.893 353 L HN -0.014 nan 8.230 nan 0.000 0.432 354 F N -3.265 116.502 119.950 -0.306 0.000 2.717 354 F HA 0.131 4.661 4.527 0.005 0.000 0.297 354 F C 2.107 177.630 175.800 -0.462 0.000 1.113 354 F CA 0.144 57.944 58.000 -0.334 0.000 1.319 354 F CB 0.028 38.778 39.000 -0.417 0.000 1.097 354 F HN 0.134 nan 8.300 nan 0.000 0.595 355 H N -2.429 116.600 119.070 -0.068 0.000 2.874 355 H HA 0.272 4.831 4.556 0.005 0.000 0.264 355 H C 0.725 175.733 175.328 -0.534 0.000 1.007 355 H CA 0.609 56.483 56.048 -0.290 0.000 1.207 355 H CB 0.501 30.017 29.762 -0.410 0.000 1.487 355 H HN 0.292 nan 8.280 nan 0.000 0.505 356 H N -0.872 118.239 119.070 0.067 0.000 3.398 356 H HA 0.337 4.896 4.556 0.005 0.000 0.260 356 H C 1.704 177.022 175.328 -0.017 0.000 1.189 356 H CA 0.461 56.525 56.048 0.027 0.000 1.145 356 H CB 0.700 30.479 29.762 0.027 0.000 1.599 356 H HN 0.204 nan 8.280 nan 0.000 0.615 357 A N 0.546 123.368 122.820 0.003 0.000 2.172 357 A HA -0.095 4.228 4.320 0.005 0.000 0.216 357 A C 1.220 178.794 177.584 -0.016 0.000 1.154 357 A CA 1.325 53.337 52.037 -0.041 0.000 0.701 357 A CB 0.022 18.931 19.000 -0.152 0.000 0.789 357 A HN 0.121 nan 8.150 nan 0.000 0.465 358 D N -1.497 118.894 120.400 -0.015 0.000 2.469 358 D HA 0.090 4.733 4.640 0.005 0.000 0.213 358 D C 1.309 177.618 176.300 0.015 0.000 1.135 358 D CA 1.011 55.001 54.000 -0.016 0.000 0.834 358 D CB 0.579 41.350 40.800 -0.049 0.000 1.009 358 D HN 0.533 nan 8.370 nan 0.000 0.507 359 S N -0.840 114.889 115.700 0.049 0.000 2.670 359 S HA 0.023 4.496 4.470 0.005 0.000 0.241 359 S C 0.596 175.235 174.600 0.066 0.000 1.077 359 S CA -0.383 57.854 58.200 0.062 0.000 0.899 359 S CB 0.784 64.040 63.200 0.093 0.000 0.835 359 S HN -0.015 nan 8.310 nan 0.000 0.481 360 D N 2.652 123.101 120.400 0.081 0.000 2.343 360 D HA 0.213 4.856 4.640 0.005 0.000 0.255 360 D C 1.058 177.388 176.300 0.050 0.000 1.187 360 D CA -0.101 53.934 54.000 0.058 0.000 0.875 360 D CB 1.000 41.836 40.800 0.060 0.000 1.136 360 D HN 0.166 nan 8.370 nan 0.000 0.469 361 K N 2.823 123.244 120.400 0.035 0.000 2.089 361 K HA -0.283 4.040 4.320 0.005 0.000 0.210 361 K C 1.109 177.732 176.600 0.038 0.000 1.048 361 K CA 1.506 57.812 56.287 0.031 0.000 0.926 361 K CB 0.154 32.666 32.500 0.020 0.000 0.714 361 K HN 0.409 nan 8.250 nan 0.000 0.448 362 E N 0.750 120.976 120.200 0.043 0.000 2.028 362 E HA -0.069 4.284 4.350 0.005 0.000 0.190 362 E C 1.962 178.617 176.600 0.092 0.000 0.984 362 E CA 1.042 57.473 56.400 0.051 0.000 0.800 362 E CB -0.160 29.567 29.700 0.044 0.000 0.758 362 E HN 0.287 nan 8.360 nan 0.000 0.448 363 L N 0.636 121.939 121.223 0.133 0.000 2.127 363 L HA -0.259 4.084 4.340 0.005 0.000 0.211 363 L C 2.354 179.371 176.870 0.244 0.000 1.089 363 L CA 1.264 56.252 54.840 0.247 0.000 0.757 363 L CB -0.429 41.734 42.059 0.173 0.000 0.899 363 L HN 0.226 nan 8.230 nan 0.000 0.434 364 Q N -0.350 119.527 119.800 0.128 0.000 2.167 364 Q HA -0.140 4.203 4.340 0.005 0.000 0.202 364 Q C 2.380 178.424 176.000 0.074 0.000 0.970 364 Q CA 1.394 57.252 55.803 0.091 0.000 0.855 364 Q CB -0.178 28.589 28.738 0.048 0.000 0.911 364 Q HN 0.570 nan 8.270 nan 0.000 0.438 365 A N 0.387 123.239 122.820 0.055 0.000 2.066 365 A HA -0.060 4.263 4.320 0.005 0.000 0.218 365 A C 0.821 178.393 177.584 -0.020 0.000 1.157 365 A CA 0.547 52.593 52.037 0.015 0.000 0.670 365 A CB 0.200 19.202 19.000 0.004 0.000 0.804 365 A HN 0.152 nan 8.150 nan 0.000 0.453 366 Q N 0.173 119.954 119.800 -0.030 0.000 2.230 366 Q HA 0.261 4.604 4.340 0.005 0.000 0.253 366 Q C -0.319 175.570 176.000 -0.184 0.000 0.919 366 Q CA 0.007 55.663 55.803 -0.245 0.000 0.908 366 Q CB 1.541 29.913 28.738 -0.609 0.000 1.245 366 Q HN 0.622 nan 8.270 nan 0.000 0.437 367 D N -0.317 119.947 120.400 -0.227 0.000 2.473 367 D HA 0.016 4.659 4.640 0.005 0.000 0.230 367 D C -0.320 175.963 176.300 -0.029 0.000 1.097 367 D CA 0.195 54.186 54.000 -0.014 0.000 0.861 367 D CB 0.631 41.426 40.800 -0.008 0.000 1.114 367 D HN 0.242 nan 8.370 nan 0.000 0.500 368 T N 0.772 115.142 114.554 -0.307 0.000 2.797 368 T HA 0.544 4.897 4.350 0.005 0.000 0.279 368 T C -0.955 173.459 174.700 -0.477 0.000 0.991 368 T CA -0.330 61.647 62.100 -0.204 0.000 0.979 368 T CB 0.952 69.737 68.868 -0.138 0.000 0.943 368 T HN -0.088 nan 8.240 nan 0.000 0.444 369 F N 0.988 120.916 119.950 -0.036 0.000 2.629 369 F HA 0.672 5.202 4.527 0.005 0.000 0.316 369 F C 0.252 175.993 175.800 -0.098 0.000 1.081 369 F CA -1.334 56.627 58.000 -0.064 0.000 0.954 369 F CB 1.886 40.836 39.000 -0.084 0.000 1.337 369 F HN 0.267 nan 8.300 nan 0.000 0.474 370 R N 0.419 120.992 120.500 0.123 0.000 2.670 370 R HA 0.778 5.121 4.340 0.005 0.000 0.289 370 R C -1.319 175.007 176.300 0.043 0.000 0.965 370 R CA -0.214 55.907 56.100 0.034 0.000 0.899 370 R CB 2.114 32.416 30.300 0.003 0.000 1.173 370 R HN 0.844 nan 8.270 nan 0.000 0.456 371 T N 1.686 116.251 114.554 0.018 0.000 2.769 371 T HA 0.369 4.723 4.350 0.005 0.000 0.306 371 T C -1.857 172.818 174.700 -0.043 0.000 1.400 371 T CA -0.605 61.508 62.100 0.021 0.000 1.007 371 T CB 1.803 70.709 68.868 0.062 0.000 1.392 371 T HN 0.543 nan 8.240 nan 0.000 0.500 372 Q N 1.093 120.878 119.800 -0.025 0.000 2.375 372 Q HA 0.845 5.188 4.340 0.005 0.000 0.271 372 Q C -1.186 174.831 176.000 0.027 0.000 1.074 372 Q CA -0.545 55.184 55.803 -0.123 0.000 0.808 372 Q CB 1.949 30.659 28.738 -0.047 0.000 1.327 372 Q HN 0.637 nan 8.270 nan 0.000 0.441 373 F N -1.466 118.565 119.950 0.135 0.000 2.858 373 F HA 0.677 5.207 4.527 0.005 0.000 0.319 373 F C -1.839 174.097 175.800 0.228 0.000 1.166 373 F CA -1.748 56.330 58.000 0.130 0.000 0.899 373 F CB 0.637 39.614 39.000 -0.038 0.000 1.332 373 F HN 0.479 nan 8.300 nan 0.000 0.461 374 Y N -0.281 120.297 120.300 0.464 0.000 2.468 374 Y HA 0.835 5.388 4.550 0.005 0.000 0.342 374 Y C -1.290 174.698 175.900 0.146 0.000 1.021 374 Y CA -2.023 56.156 58.100 0.132 0.000 1.079 374 Y CB 1.281 39.608 38.460 -0.221 0.000 1.226 374 Y HN 0.551 nan 8.280 nan 0.000 0.460 375 V N 3.183 123.192 119.914 0.159 0.000 2.461 375 V HA 0.151 4.274 4.120 0.005 0.000 0.275 375 V C 0.910 177.061 176.094 0.094 0.000 1.047 375 V CA 0.366 62.669 62.300 0.005 0.000 0.955 375 V CB 0.869 32.599 31.823 -0.155 0.000 0.988 375 V HN 1.117 nan 8.190 nan 0.000 0.471 376 T N 1.250 115.833 114.554 0.048 0.000 3.010 376 T HA 0.189 4.542 4.350 0.005 0.000 0.252 376 T C 0.512 175.261 174.700 0.081 0.000 1.047 376 T CA 0.269 62.432 62.100 0.105 0.000 1.140 376 T CB 0.338 69.248 68.868 0.069 0.000 0.885 376 T HN 0.533 nan 8.240 nan 0.000 0.464 377 K N -0.139 120.301 120.400 0.067 0.000 2.568 377 K HA 0.618 4.941 4.320 0.005 0.000 0.273 377 K C -2.184 174.505 176.600 0.148 0.000 0.951 377 K CA -0.974 55.372 56.287 0.099 0.000 0.854 377 K CB 2.075 34.617 32.500 0.070 0.000 1.424 377 K HN 0.206 nan 8.250 nan 0.000 0.427 378 I N 2.432 123.126 120.570 0.205 0.000 2.465 378 I HA 0.341 4.514 4.170 0.005 0.000 0.291 378 I C -0.747 175.491 176.117 0.202 0.000 1.014 378 I CA -0.660 60.800 61.300 0.267 0.000 1.093 378 I CB 2.150 40.386 38.000 0.393 0.000 1.267 378 I HN 0.547 nan 8.210 nan 0.000 0.431 379 E N 6.989 127.245 120.200 0.093 0.000 2.238 379 E HA 0.430 4.783 4.350 0.005 0.000 0.267 379 E C -2.534 174.072 176.600 0.011 0.000 0.887 379 E CA -1.929 54.523 56.400 0.086 0.000 0.769 379 E CB 2.355 32.086 29.700 0.051 0.000 1.187 379 E HN 0.287 nan 8.360 nan 0.000 0.416 380 P HA 0.031 nan 4.420 nan 0.000 0.274 380 P C 0.148 177.630 177.300 0.303 0.000 1.231 380 P CA -0.069 63.145 63.100 0.190 0.000 0.790 380 P CB 1.164 32.972 31.700 0.180 0.000 0.951 381 S N -0.049 115.774 115.700 0.205 0.000 2.359 381 S HA -0.153 4.320 4.470 0.005 0.000 0.224 381 S C 0.884 175.586 174.600 0.171 0.000 1.035 381 S CA 1.347 59.663 58.200 0.193 0.000 1.018 381 S CB -0.786 62.483 63.200 0.114 0.000 0.876 381 S HN 0.644 nan 8.310 nan 0.000 0.448 382 D N 1.440 121.910 120.400 0.117 0.000 2.346 382 D HA 0.138 4.781 4.640 0.005 0.000 0.260 382 D C 0.976 177.223 176.300 -0.088 0.000 1.252 382 D CA -0.050 53.960 54.000 0.016 0.000 0.895 382 D CB 0.965 41.783 40.800 0.030 0.000 1.097 382 D HN -0.089 nan 8.370 nan 0.000 0.489 383 V N 5.192 124.890 119.914 -0.359 0.000 2.453 383 V HA -0.272 3.851 4.120 0.005 0.000 0.252 383 V C 2.259 177.923 176.094 -0.717 0.000 1.068 383 V CA 1.690 63.365 62.300 -1.042 0.000 1.070 383 V CB -0.415 30.790 31.823 -1.029 0.000 0.664 383 V HN 0.614 nan 8.190 nan 0.000 0.461 384 K N -0.251 119.896 120.400 -0.421 0.000 2.280 384 K HA -0.143 4.180 4.320 0.005 0.000 0.202 384 K C 1.747 178.124 176.600 -0.372 0.000 1.047 384 K CA 0.919 56.927 56.287 -0.465 0.000 0.942 384 K CB -0.088 32.113 32.500 -0.498 0.000 0.739 384 K HN 0.436 nan 8.250 nan 0.000 0.457 385 E N -0.635 119.509 120.200 -0.093 0.000 2.479 385 E HA -0.059 4.294 4.350 0.005 0.000 0.193 385 E C 1.107 177.827 176.600 0.201 0.000 1.049 385 E CA 0.198 56.650 56.400 0.086 0.000 0.870 385 E CB 0.091 29.873 29.700 0.138 0.000 0.944 385 E HN 0.357 nan 8.360 nan 0.000 0.492 386 W N 1.019 122.287 121.300 -0.053 0.000 2.350 386 W HA -0.083 4.580 4.660 0.005 0.000 0.289 386 W C 0.792 177.281 176.519 -0.049 0.000 1.215 386 W CA 0.465 57.815 57.345 0.009 0.000 1.236 386 W CB -0.361 29.145 29.460 0.076 0.000 1.130 386 W HN -0.266 nan 8.180 nan 0.000 0.541 387 V N 2.200 122.135 119.914 0.035 0.000 2.370 387 V HA 0.282 4.405 4.120 0.005 0.000 0.283 387 V C 0.255 176.298 176.094 -0.084 0.000 1.023 387 V CA -1.050 61.135 62.300 -0.193 0.000 0.857 387 V CB 1.335 32.936 31.823 -0.369 0.000 0.985 387 V HN -0.242 nan 8.190 nan 0.000 0.443 388 K N 2.551 122.902 120.400 -0.082 0.000 2.350 388 K HA 0.630 4.953 4.320 0.005 0.000 0.241 388 K C 0.113 176.709 176.600 -0.007 0.000 0.994 388 K CA -0.683 55.590 56.287 -0.023 0.000 0.839 388 K CB 2.516 34.999 32.500 -0.028 0.000 1.244 388 K HN 0.782 nan 8.250 nan 0.000 0.443 389 G N 0.740 109.555 108.800 0.025 0.000 2.372 389 G HA2 0.286 4.249 3.960 0.005 0.000 0.283 389 G HA3 0.286 4.249 3.960 0.005 0.000 0.283 389 G C -1.451 173.513 174.900 0.108 0.000 1.177 389 G CA 0.054 45.181 45.100 0.044 0.000 0.842 389 G HN 0.440 nan 8.290 nan 0.000 0.503 390 Y N 1.920 122.197 120.300 -0.038 0.000 2.350 390 Y HA 0.393 4.946 4.550 0.005 0.000 0.338 390 Y C -0.744 175.144 175.900 -0.019 0.000 0.961 390 Y CA -1.640 56.440 58.100 -0.033 0.000 1.100 390 Y CB 2.108 40.546 38.460 -0.036 0.000 1.179 390 Y HN 0.488 nan 8.280 nan 0.000 0.454 391 D N 5.850 125.908 120.400 -0.570 0.000 2.329 391 D HA 0.213 4.856 4.640 0.005 0.000 0.232 391 D C 0.266 176.052 176.300 -0.857 0.000 1.088 391 D CA -0.276 53.419 54.000 -0.508 0.000 0.835 391 D CB 1.066 41.708 40.800 -0.265 0.000 1.078 391 D HN 0.841 nan 8.370 nan 0.000 0.495 392 R N 2.509 122.639 120.500 -0.618 0.000 2.316 392 R HA 0.001 4.344 4.340 0.005 0.000 0.202 392 R C 1.589 177.763 176.300 -0.209 0.000 1.029 392 R CA 0.701 56.542 56.100 -0.431 0.000 1.018 392 R CB 0.524 30.744 30.300 -0.134 0.000 0.888 392 R HN 0.348 nan 8.270 nan 0.000 0.471 393 K N -0.533 119.755 120.400 -0.187 0.000 2.284 393 K HA 0.003 4.326 4.320 0.005 0.000 0.198 393 K C 1.668 178.216 176.600 -0.087 0.000 1.048 393 K CA 1.405 57.631 56.287 -0.101 0.000 0.987 393 K CB 0.492 32.944 32.500 -0.079 0.000 0.800 393 K HN 0.164 nan 8.250 nan 0.000 0.486 394 T N -1.839 112.642 114.554 -0.123 0.000 3.023 394 T HA 0.124 4.477 4.350 0.005 0.000 0.253 394 T C 0.347 175.017 174.700 -0.050 0.000 1.038 394 T CA -0.339 61.717 62.100 -0.074 0.000 0.962 394 T CB 0.217 69.042 68.868 -0.070 0.000 1.018 394 T HN -0.089 nan 8.240 nan 0.000 0.521 395 K N 0.760 121.105 120.400 -0.091 0.000 3.088 395 K HA -0.134 4.189 4.320 0.005 0.000 0.273 395 K C -0.492 176.214 176.600 0.178 0.000 1.111 395 K CA 0.863 57.198 56.287 0.080 0.000 0.803 395 K CB -2.096 30.474 32.500 0.116 0.000 1.226 395 K HN 0.596 nan 8.250 nan 0.000 0.485 396 K N 0.549 120.975 120.400 0.042 0.000 2.267 396 K HA 0.504 4.827 4.320 0.005 0.000 0.246 396 K C 0.282 176.974 176.600 0.152 0.000 0.954 396 K CA -0.550 55.796 56.287 0.099 0.000 0.824 396 K CB 1.974 34.487 32.500 0.022 0.000 1.167 396 K HN 0.192 nan 8.250 nan 0.000 0.431 397 S N -0.315 115.483 115.700 0.163 0.000 2.638 397 S HA 0.746 5.219 4.470 0.005 0.000 0.302 397 S C -0.657 173.974 174.600 0.053 0.000 1.096 397 S CA -0.677 57.614 58.200 0.151 0.000 0.953 397 S CB 1.658 64.922 63.200 0.107 0.000 1.107 397 S HN 0.626 nan 8.310 nan 0.000 0.503 398 S N 0.050 115.772 115.700 0.037 0.000 2.596 398 S HA 0.678 5.151 4.470 0.005 0.000 0.270 398 S C -0.437 174.173 174.600 0.017 0.000 1.155 398 S CA -0.781 57.429 58.200 0.016 0.000 0.827 398 S CB 1.022 64.224 63.200 0.005 0.000 1.130 398 S HN 1.097 nan 8.310 nan 0.000 0.467 399 S N -0.189 115.519 115.700 0.013 0.000 2.579 399 S HA 0.327 4.800 4.470 0.005 0.000 0.275 399 S C 0.332 174.932 174.600 0.001 0.000 1.345 399 S CA -0.656 57.559 58.200 0.025 0.000 1.031 399 S CB -0.407 62.797 63.200 0.007 0.000 0.892 399 S HN 0.622 nan 8.310 nan 0.000 0.529 400 L N 3.990 125.233 121.223 0.033 0.000 2.791 400 L HA 0.324 4.667 4.340 0.005 0.000 0.239 400 L C 1.823 178.574 176.870 -0.198 0.000 1.203 400 L CA -0.026 54.816 54.840 0.003 0.000 1.002 400 L CB -0.180 41.952 42.059 0.122 0.000 1.295 400 L HN 0.691 nan 8.230 nan 0.000 0.504 401 K N 1.145 121.297 120.400 -0.413 0.000 2.525 401 K HA 0.059 4.382 4.320 0.005 0.000 0.192 401 K C 0.912 177.356 176.600 -0.259 0.000 1.029 401 K CA 0.301 56.229 56.287 -0.598 0.000 1.029 401 K CB 0.237 32.430 32.500 -0.511 0.000 0.814 401 K HN 0.320 nan 8.250 nan 0.000 0.503 402 G N 0.537 109.241 108.800 -0.160 0.000 4.876 402 G HA2 0.553 4.516 3.960 0.005 0.000 0.304 402 G HA3 0.553 4.516 3.960 0.005 0.000 0.304 402 G C -0.576 174.287 174.900 -0.062 0.000 1.396 402 G CA 0.048 45.092 45.100 -0.093 0.000 0.978 402 G HN 0.351 nan 8.290 nan 0.000 0.565 403 A N 0.155 122.941 122.820 -0.056 0.000 6.848 403 A HA -0.003 4.320 4.320 0.005 0.000 0.247 403 A C 1.763 179.335 177.584 -0.020 0.000 2.199 403 A CA 0.839 52.857 52.037 -0.031 0.000 0.681 403 A CB -1.208 17.777 19.000 -0.026 0.000 1.069 403 A HN 1.995 nan 8.150 nan 0.000 0.381 404 S N -0.108 115.585 115.700 -0.012 0.000 2.720 404 S HA 0.306 4.779 4.470 0.005 0.000 0.222 404 S C 1.388 175.981 174.600 -0.011 0.000 0.958 404 S CA 1.264 59.460 58.200 -0.007 0.000 0.943 404 S CB -0.824 62.374 63.200 -0.004 0.000 0.779 404 S HN 2.289 nan 8.310 nan 0.000 0.526 405 G N 1.282 110.072 108.800 -0.015 0.000 3.234 405 G HA2 0.126 4.089 3.960 0.005 0.000 0.221 405 G HA3 0.126 4.089 3.960 0.005 0.000 0.221 405 G C 1.185 176.073 174.900 -0.020 0.000 1.229 405 G CA -0.278 44.812 45.100 -0.017 0.000 0.909 405 G HN 0.405 nan 8.290 nan 0.000 0.510 406 K N -0.233 120.157 120.400 -0.017 0.000 2.313 406 K HA 0.338 4.661 4.320 0.005 0.000 0.197 406 K C 1.233 177.818 176.600 -0.024 0.000 1.061 406 K CA 0.820 57.096 56.287 -0.018 0.000 0.980 406 K CB 0.919 33.415 32.500 -0.007 0.000 0.888 406 K HN 0.399 nan 8.250 nan 0.000 0.502 407 G N 1.335 110.126 108.800 -0.015 0.000 2.278 407 G HA2 -0.099 3.864 3.960 0.005 0.000 0.265 407 G HA3 -0.099 3.864 3.960 0.005 0.000 0.265 407 G C -1.882 173.025 174.900 0.012 0.000 1.329 407 G CA -0.872 44.218 45.100 -0.017 0.000 1.017 407 G HN -0.015 nan 8.290 nan 0.000 0.472 408 D N 1.438 121.857 120.400 0.032 0.000 2.455 408 D HA 0.255 4.898 4.640 0.005 0.000 0.241 408 D C 0.289 176.630 176.300 0.068 0.000 1.138 408 D CA 0.153 54.189 54.000 0.059 0.000 0.877 408 D CB 0.368 41.227 40.800 0.098 0.000 1.187 408 D HN 0.312 nan 8.370 nan 0.000 0.451 409 N N 1.529 120.244 118.700 0.026 0.000 2.488 409 N HA 0.346 5.089 4.740 0.005 0.000 0.274 409 N C 0.085 175.572 175.510 -0.038 0.000 1.111 409 N CA -0.177 52.860 53.050 -0.022 0.000 0.974 409 N CB 0.896 39.347 38.487 -0.060 0.000 1.089 409 N HN 0.421 nan 8.380 nan 0.000 0.465 410 I N -2.298 118.222 120.570 -0.083 0.000 3.095 410 I HA 0.579 4.752 4.170 0.005 0.000 0.310 410 I C -1.105 174.910 176.117 -0.169 0.000 1.196 410 I CA -1.070 60.179 61.300 -0.085 0.000 0.985 410 I CB 1.481 39.432 38.000 -0.082 0.000 1.250 410 I HN 0.060 nan 8.210 nan 0.000 0.446 411 F N 1.724 121.667 119.950 -0.011 0.000 2.404 411 F HA 0.460 4.990 4.527 0.005 0.000 0.345 411 F C 0.538 176.241 175.800 -0.163 0.000 1.110 411 F CA 0.136 58.135 58.000 -0.002 0.000 1.130 411 F CB 1.408 40.478 39.000 0.118 0.000 1.129 411 F HN 0.534 nan 8.300 nan 0.000 0.500 412 Q N 4.062 123.830 119.800 -0.054 0.000 3.064 412 Q HA 0.411 4.754 4.340 0.005 0.000 0.258 412 Q C -1.785 174.069 176.000 -0.243 0.000 0.972 412 Q CA -0.261 55.268 55.803 -0.457 0.000 0.761 412 Q CB 1.130 29.498 28.738 -0.617 0.000 1.281 412 Q HN 0.499 nan 8.270 nan 0.000 0.455 413 V N 2.275 122.102 119.914 -0.146 0.000 2.547 413 V HA 0.370 4.493 4.120 0.005 0.000 0.299 413 V C -0.403 175.503 176.094 -0.314 0.000 1.040 413 V CA -0.597 61.483 62.300 -0.366 0.000 0.913 413 V CB 1.840 33.241 31.823 -0.702 0.000 0.992 413 V HN 0.577 nan 8.190 nan 0.000 0.449 414 Q N 3.932 123.551 119.800 -0.301 0.000 2.357 414 Q HA 0.488 4.831 4.340 0.005 0.000 0.266 414 Q C -1.567 174.338 176.000 -0.159 0.000 1.021 414 Q CA -0.364 55.316 55.803 -0.205 0.000 0.784 414 Q CB 1.071 29.774 28.738 -0.058 0.000 1.243 414 Q HN 0.682 nan 8.270 nan 0.000 0.465 415 F N 3.150 123.021 119.950 -0.132 0.000 2.396 415 F HA 0.306 4.836 4.527 0.005 0.000 0.343 415 F C -0.204 175.497 175.800 -0.164 0.000 1.104 415 F CA -1.078 56.838 58.000 -0.140 0.000 1.161 415 F CB 0.989 39.894 39.000 -0.159 0.000 1.146 415 F HN 0.368 nan 8.300 nan 0.000 0.522 416 L N 5.360 126.623 121.223 0.066 0.000 2.276 416 L HA 0.431 4.774 4.340 0.005 0.000 0.286 416 L C -0.051 176.727 176.870 -0.153 0.000 1.024 416 L CA -0.570 54.229 54.840 -0.069 0.000 0.826 416 L CB 0.968 43.001 42.059 -0.043 0.000 1.211 416 L HN 0.401 nan 8.230 nan 0.000 0.422 417 V N 1.865 121.608 119.914 -0.285 0.000 3.204 417 V HA 0.838 4.961 4.120 0.005 0.000 0.316 417 V C -0.503 175.387 176.094 -0.341 0.000 1.160 417 V CA -0.742 61.316 62.300 -0.403 0.000 1.044 417 V CB 2.354 33.674 31.823 -0.838 0.000 1.136 417 V HN 0.725 nan 8.190 nan 0.000 0.455 418 K N -0.162 119.942 120.400 -0.494 0.000 2.607 418 K HA 0.548 4.871 4.320 0.005 0.000 0.287 418 K C -2.153 174.193 176.600 -0.423 0.000 0.996 418 K CA -0.156 55.890 56.287 -0.403 0.000 0.876 418 K CB 2.112 34.334 32.500 -0.462 0.000 1.496 418 K HN 1.207 nan 8.250 nan 0.000 0.415 419 D N 0.124 120.479 120.400 -0.076 0.000 2.825 419 D HA 0.333 4.976 4.640 0.005 0.000 0.327 419 D C 0.413 176.821 176.300 0.180 0.000 1.277 419 D CA -0.132 53.949 54.000 0.135 0.000 0.950 419 D CB 0.515 41.380 40.800 0.108 0.000 1.438 419 D HN 0.444 nan 8.370 nan 0.000 0.526 420 A N 0.246 123.151 122.820 0.141 0.000 1.883 420 A HA -0.127 4.196 4.320 0.005 0.000 0.217 420 A C 2.105 179.694 177.584 0.009 0.000 1.186 420 A CA 3.290 55.364 52.037 0.061 0.000 0.624 420 A CB -1.315 17.669 19.000 -0.027 0.000 0.822 420 A HN 0.775 nan 8.150 nan 0.000 0.444 421 S N -0.485 115.210 115.700 -0.008 0.000 2.419 421 S HA -0.129 4.344 4.470 0.005 0.000 0.233 421 S C 1.527 176.126 174.600 -0.002 0.000 1.016 421 S CA 1.938 60.122 58.200 -0.026 0.000 0.974 421 S CB -0.935 62.251 63.200 -0.023 0.000 0.786 421 S HN 0.863 nan 8.310 nan 0.000 0.492 422 T N -2.674 111.899 114.554 0.033 0.000 3.085 422 T HA 0.329 4.682 4.350 0.005 0.000 0.264 422 T C 1.301 176.067 174.700 0.111 0.000 1.019 422 T CA 0.189 62.342 62.100 0.088 0.000 0.910 422 T CB 0.198 69.169 68.868 0.173 0.000 1.059 422 T HN 0.256 nan 8.240 nan 0.000 0.542 423 Q N 1.482 121.344 119.800 0.103 0.000 2.173 423 Q HA -0.054 4.289 4.340 0.005 0.000 0.208 423 Q C 1.704 177.768 176.000 0.107 0.000 0.989 423 Q CA 1.800 57.688 55.803 0.142 0.000 0.872 423 Q CB -0.707 28.110 28.738 0.131 0.000 0.909 423 Q HN 0.684 nan 8.270 nan 0.000 0.420 424 L N 0.227 121.490 121.223 0.067 0.000 2.416 424 L HA 0.090 4.433 4.340 0.005 0.000 0.216 424 L C 0.603 177.497 176.870 0.039 0.000 1.098 424 L CA 0.011 54.880 54.840 0.049 0.000 0.840 424 L CB -0.476 41.601 42.059 0.031 0.000 0.981 424 L HN 0.286 nan 8.230 nan 0.000 0.462 425 N N -0.510 118.215 118.700 0.042 0.000 2.326 425 N HA -0.145 4.598 4.740 0.005 0.000 0.239 425 N C 0.203 175.722 175.510 0.014 0.000 1.301 425 N CA 0.020 53.087 53.050 0.027 0.000 0.909 425 N CB 0.015 38.525 38.487 0.038 0.000 1.156 425 N HN -0.016 nan 8.380 nan 0.000 0.462 426 N N -0.140 118.554 118.700 -0.010 0.000 2.389 426 N HA 0.026 4.769 4.740 0.005 0.000 0.237 426 N C -1.027 174.432 175.510 -0.085 0.000 1.148 426 N CA -0.284 52.747 53.050 -0.032 0.000 0.854 426 N CB -0.325 38.146 38.487 -0.027 0.000 1.115 426 N HN 0.433 nan 8.380 nan 0.000 0.492 427 N N -0.508 118.117 118.700 -0.125 0.000 2.402 427 N HA 0.279 5.022 4.740 0.005 0.000 0.294 427 N C -1.008 174.239 175.510 -0.438 0.000 1.203 427 N CA -0.167 52.686 53.050 -0.329 0.000 0.838 427 N CB 1.996 40.189 38.487 -0.490 0.000 1.306 427 N HN -0.092 nan 8.380 nan 0.000 0.510 428 T N 0.430 114.594 114.554 -0.651 0.000 2.952 428 T HA 0.571 4.924 4.350 0.005 0.000 0.305 428 T C -1.608 172.602 174.700 -0.816 0.000 1.064 428 T CA -0.418 61.368 62.100 -0.523 0.000 1.008 428 T CB 0.271 68.979 68.868 -0.268 0.000 1.078 428 T HN 0.253 nan 8.240 nan 0.000 0.459 429 Y N 1.947 121.967 120.300 -0.468 0.000 2.446 429 Y HA 0.609 5.162 4.550 0.005 0.000 0.338 429 Y C 0.941 176.557 175.900 -0.474 0.000 1.055 429 Y CA -1.201 56.471 58.100 -0.714 0.000 1.101 429 Y CB 1.171 38.759 38.460 -1.454 0.000 1.221 429 Y HN 0.318 nan 8.280 nan 0.000 0.460 430 R N 1.712 122.133 120.500 -0.133 0.000 2.234 430 R HA 0.565 4.908 4.340 0.005 0.000 0.324 430 R C -1.399 175.002 176.300 0.169 0.000 1.054 430 R CA -0.569 55.551 56.100 0.035 0.000 0.912 430 R CB 0.928 31.291 30.300 0.104 0.000 1.030 430 R HN 0.395 nan 8.270 nan 0.000 0.455 431 V N 5.884 125.820 119.914 0.037 0.000 2.531 431 V HA 0.371 4.494 4.120 0.005 0.000 0.301 431 V C -0.109 175.940 176.094 -0.074 0.000 1.034 431 V CA -0.788 61.541 62.300 0.048 0.000 0.865 431 V CB 1.846 33.624 31.823 -0.075 0.000 0.995 431 V HN 0.584 nan 8.190 nan 0.000 0.424 432 L N 4.900 126.032 121.223 -0.151 0.000 2.334 432 L HA 0.619 4.962 4.340 0.005 0.000 0.275 432 L C -0.567 176.131 176.870 -0.287 0.000 1.036 432 L CA -0.730 53.904 54.840 -0.344 0.000 0.807 432 L CB 1.638 43.263 42.059 -0.724 0.000 1.231 432 L HN 0.462 nan 8.230 nan 0.000 0.438 433 L N 2.870 123.953 121.223 -0.235 0.000 2.495 433 L HA 0.396 4.739 4.340 0.005 0.000 0.248 433 L C -1.387 175.586 176.870 0.173 0.000 1.229 433 L CA -0.033 54.693 54.840 -0.190 0.000 0.942 433 L CB 0.050 41.804 42.059 -0.509 0.000 1.242 433 L HN 0.248 nan 8.230 nan 0.000 0.484 434 Y N 1.225 121.434 120.300 -0.151 0.000 2.491 434 Y HA 0.348 4.901 4.550 0.005 0.000 0.334 434 Y C 1.494 177.350 175.900 -0.073 0.000 0.969 434 Y CA -1.024 57.006 58.100 -0.116 0.000 1.241 434 Y CB 1.054 39.422 38.460 -0.155 0.000 1.105 434 Y HN 0.548 nan 8.280 nan 0.000 0.503 435 T N -1.753 112.867 114.554 0.109 0.000 3.278 435 T HA -0.045 4.308 4.350 0.005 0.000 0.251 435 T C 1.336 176.059 174.700 0.038 0.000 1.039 435 T CA -0.285 61.878 62.100 0.104 0.000 0.935 435 T CB 0.095 69.094 68.868 0.219 0.000 1.034 435 T HN 0.535 nan 8.240 nan 0.000 0.575 436 Q N 1.368 121.123 119.800 -0.075 0.000 2.291 436 Q HA -0.119 4.224 4.340 0.005 0.000 0.206 436 Q C 0.358 176.355 176.000 -0.005 0.000 0.976 436 Q CA 1.414 57.127 55.803 -0.150 0.000 0.875 436 Q CB -0.326 28.057 28.738 -0.592 0.000 0.927 436 Q HN 0.496 nan 8.270 nan 0.000 0.450 437 D N -0.440 119.972 120.400 0.020 0.000 2.431 437 D HA 0.249 4.892 4.640 0.005 0.000 0.213 437 D C 0.729 177.065 176.300 0.060 0.000 1.130 437 D CA 0.682 54.713 54.000 0.052 0.000 0.834 437 D CB 1.091 41.920 40.800 0.048 0.000 0.985 437 D HN 0.457 nan 8.370 nan 0.000 0.504 438 G N 0.931 109.771 108.800 0.067 0.000 2.232 438 G HA2 -0.238 3.725 3.960 0.005 0.000 0.226 438 G HA3 -0.238 3.725 3.960 0.005 0.000 0.226 438 G C 0.313 175.260 174.900 0.078 0.000 0.996 438 G CA -0.373 44.773 45.100 0.077 0.000 0.626 438 G HN 0.302 nan 8.290 nan 0.000 0.509 439 L N 1.267 122.531 121.223 0.067 0.000 2.433 439 L HA 0.451 4.794 4.340 0.005 0.000 0.275 439 L C 1.707 178.611 176.870 0.057 0.000 1.128 439 L CA 0.956 55.832 54.840 0.061 0.000 0.875 439 L CB 0.502 42.589 42.059 0.047 0.000 1.171 439 L HN 1.124 nan 8.230 nan 0.000 0.463 440 G N 2.510 111.348 108.800 0.063 0.000 2.143 440 G HA2 -0.321 3.642 3.960 0.005 0.000 0.248 440 G HA3 -0.321 3.642 3.960 0.005 0.000 0.248 440 G C 0.964 175.911 174.900 0.078 0.000 0.991 440 G CA 0.376 45.505 45.100 0.050 0.000 0.689 440 G HN 0.849 nan 8.290 nan 0.000 0.522 441 A N -0.042 122.850 122.820 0.119 0.000 2.019 441 A HA 0.048 4.371 4.320 0.005 0.000 0.219 441 A C 1.857 179.550 177.584 0.181 0.000 1.164 441 A CA 1.842 53.989 52.037 0.183 0.000 0.644 441 A CB -0.191 18.911 19.000 0.170 0.000 0.805 441 A HN 0.473 nan 8.150 nan 0.000 0.449 442 N N -1.486 117.291 118.700 0.128 0.000 2.238 442 N HA 0.107 4.850 4.740 0.005 0.000 0.222 442 N C 0.677 176.217 175.510 0.050 0.000 1.133 442 N CA -0.167 52.946 53.050 0.106 0.000 0.854 442 N CB -0.051 38.484 38.487 0.081 0.000 1.041 442 N HN 0.451 nan 8.380 nan 0.000 0.510 443 F N 0.957 120.807 119.950 -0.168 0.000 2.091 443 F HA -0.114 4.416 4.527 0.005 0.000 0.299 443 F C 1.192 176.778 175.800 -0.358 0.000 1.103 443 F CA 1.601 59.400 58.000 -0.335 0.000 1.228 443 F CB -0.160 38.486 39.000 -0.589 0.000 0.984 443 F HN -0.060 nan 8.300 nan 0.000 0.477 444 F N 0.397 120.319 119.950 -0.045 0.000 2.765 444 F HA 0.128 4.658 4.527 0.005 0.000 0.302 444 F C 0.857 176.649 175.800 -0.014 0.000 1.111 444 F CA 0.125 58.093 58.000 -0.052 0.000 1.359 444 F CB -0.462 38.554 39.000 0.026 0.000 1.097 444 F HN -0.036 nan 8.300 nan 0.000 0.577 445 N N 0.368 119.137 118.700 0.114 0.000 2.693 445 N HA -0.178 4.565 4.740 0.005 0.000 0.249 445 N C -1.002 174.608 175.510 0.166 0.000 1.119 445 N CA 0.639 53.751 53.050 0.103 0.000 0.717 445 N CB -1.546 36.972 38.487 0.052 0.000 1.071 445 N HN 0.096 nan 8.380 nan 0.000 0.555 446 V N 0.684 120.755 119.914 0.261 0.000 2.462 446 V HA 0.175 4.298 4.120 0.005 0.000 0.288 446 V C 0.302 176.638 176.094 0.403 0.000 1.020 446 V CA -1.073 61.402 62.300 0.292 0.000 0.857 446 V CB 2.156 34.170 31.823 0.320 0.000 1.013 446 V HN -0.062 nan 8.190 nan 0.000 0.431 447 K N 2.862 123.431 120.400 0.282 0.000 2.485 447 K HA 0.339 4.662 4.320 0.005 0.000 0.277 447 K C 0.646 177.403 176.600 0.262 0.000 0.990 447 K CA 0.147 56.600 56.287 0.278 0.000 0.994 447 K CB 0.802 33.396 32.500 0.157 0.000 0.906 447 K HN 0.841 nan 8.250 nan 0.000 0.488 448 A N 2.629 125.569 122.820 0.200 0.000 2.540 448 A HA 0.078 4.402 4.320 0.005 0.000 0.239 448 A C 0.202 177.703 177.584 -0.139 0.000 1.061 448 A CA 0.408 52.301 52.037 -0.240 0.000 0.758 448 A CB 0.086 18.890 19.000 -0.326 0.000 0.991 448 A HN 0.713 nan 8.150 nan 0.000 0.502 449 D N 0.163 120.445 120.400 -0.196 0.000 2.639 449 D HA 0.118 4.761 4.640 0.005 0.000 0.271 449 D C -1.110 175.120 176.300 -0.116 0.000 1.254 449 D CA -0.593 53.348 54.000 -0.099 0.000 0.810 449 D CB 0.966 41.742 40.800 -0.040 0.000 1.351 449 D HN 0.420 nan 8.370 nan 0.000 0.427 450 N N 1.882 120.546 118.700 -0.060 0.000 2.400 450 N HA 0.065 4.808 4.740 0.005 0.000 0.267 450 N C 1.014 176.481 175.510 -0.070 0.000 1.208 450 N CA 0.140 53.171 53.050 -0.032 0.000 0.951 450 N CB 0.207 38.708 38.487 0.023 0.000 1.227 450 N HN 0.405 nan 8.380 nan 0.000 0.488 451 L N 3.012 124.130 121.223 -0.176 0.000 2.551 451 L HA -0.058 4.285 4.340 0.005 0.000 0.228 451 L C 1.460 178.170 176.870 -0.266 0.000 1.153 451 L CA 0.477 55.171 54.840 -0.244 0.000 0.851 451 L CB -0.356 41.505 42.059 -0.330 0.000 0.959 451 L HN 0.557 nan 8.230 nan 0.000 0.451 452 H N 0.286 119.321 119.070 -0.060 0.000 2.548 452 H HA 0.034 4.593 4.556 0.005 0.000 0.268 452 H C 1.459 176.763 175.328 -0.040 0.000 0.975 452 H CA 0.814 56.833 56.048 -0.049 0.000 1.195 452 H CB 0.527 30.265 29.762 -0.041 0.000 1.397 452 H HN 0.426 nan 8.280 nan 0.000 0.572 453 K N -0.198 120.233 120.400 0.051 0.000 2.443 453 K HA 0.037 4.360 4.320 0.005 0.000 0.200 453 K C 0.635 177.233 176.600 -0.004 0.000 1.278 453 K CA -0.182 56.120 56.287 0.024 0.000 0.925 453 K CB 0.855 33.371 32.500 0.027 0.000 1.225 453 K HN -0.117 nan 8.250 nan 0.000 0.514 454 N N 1.740 120.428 118.700 -0.020 0.000 2.555 454 N HA 0.152 4.895 4.740 0.005 0.000 0.244 454 N C 0.364 175.852 175.510 -0.037 0.000 1.114 454 N CA -0.030 53.007 53.050 -0.023 0.000 0.963 454 N CB 1.238 39.712 38.487 -0.022 0.000 1.276 454 N HN 0.195 nan 8.380 nan 0.000 0.510 455 A N 3.435 126.238 122.820 -0.029 0.000 1.940 455 A HA -0.157 4.166 4.320 0.005 0.000 0.219 455 A C 1.663 179.227 177.584 -0.034 0.000 1.176 455 A CA 1.358 53.374 52.037 -0.036 0.000 0.631 455 A CB -0.182 18.803 19.000 -0.025 0.000 0.814 455 A HN 0.698 nan 8.150 nan 0.000 0.446 456 D N 0.134 120.523 120.400 -0.018 0.000 2.104 456 D HA -0.133 4.510 4.640 0.005 0.000 0.194 456 D C 2.260 178.555 176.300 -0.008 0.000 0.994 456 D CA 1.627 55.622 54.000 -0.008 0.000 0.830 456 D CB -0.246 40.557 40.800 0.004 0.000 0.959 456 D HN 0.471 nan 8.370 nan 0.000 0.452 457 A N 1.298 124.113 122.820 -0.009 0.000 1.898 457 A HA -0.178 4.145 4.320 0.005 0.000 0.216 457 A C 2.191 179.748 177.584 -0.044 0.000 1.181 457 A CA 1.296 53.334 52.037 0.001 0.000 0.620 457 A CB -0.484 18.520 19.000 0.007 0.000 0.819 457 A HN 0.083 nan 8.150 nan 0.000 0.442 458 R N -0.255 120.192 120.500 -0.088 0.000 2.080 458 R HA -0.219 4.124 4.340 0.005 0.000 0.236 458 R C 2.258 178.469 176.300 -0.149 0.000 1.137 458 R CA 2.101 58.107 56.100 -0.156 0.000 0.943 458 R CB -0.244 29.960 30.300 -0.159 0.000 0.846 458 R HN 0.337 nan 8.270 nan 0.000 0.431 459 K N 1.070 121.414 120.400 -0.094 0.000 2.044 459 K HA -0.183 4.140 4.320 0.005 0.000 0.210 459 K C 1.899 178.467 176.600 -0.053 0.000 1.049 459 K CA 1.994 58.239 56.287 -0.071 0.000 0.927 459 K CB -0.186 32.290 32.500 -0.040 0.000 0.713 459 K HN 0.104 nan 8.250 nan 0.000 0.443 460 K N -0.215 120.170 120.400 -0.026 0.000 2.103 460 K HA -0.052 4.271 4.320 0.005 0.000 0.207 460 K C 1.985 178.588 176.600 0.006 0.000 1.048 460 K CA 1.570 57.866 56.287 0.014 0.000 0.930 460 K CB -0.093 32.435 32.500 0.046 0.000 0.716 460 K HN 0.147 nan 8.250 nan 0.000 0.444 461 L N 0.194 121.371 121.223 -0.076 0.000 2.179 461 L HA -0.117 4.226 4.340 0.005 0.000 0.208 461 L C 2.042 178.759 176.870 -0.255 0.000 1.096 461 L CA 1.037 55.767 54.840 -0.183 0.000 0.779 461 L CB -0.278 41.578 42.059 -0.338 0.000 0.922 461 L HN 0.215 nan 8.230 nan 0.000 0.443 462 E N 0.241 120.289 120.200 -0.253 0.000 2.072 462 E HA -0.208 4.145 4.350 0.005 0.000 0.191 462 E C 1.629 178.194 176.600 -0.058 0.000 0.985 462 E CA 1.233 57.506 56.400 -0.211 0.000 0.801 462 E CB -0.016 29.579 29.700 -0.175 0.000 0.750 462 E HN 0.444 nan 8.360 nan 0.000 0.452 463 D N 0.254 120.644 120.400 -0.018 0.000 2.144 463 D HA -0.078 4.565 4.640 0.005 0.000 0.200 463 D C 2.042 178.393 176.300 0.085 0.000 0.978 463 D CA 0.868 54.886 54.000 0.030 0.000 0.833 463 D CB -0.203 40.616 40.800 0.031 0.000 0.961 463 D HN -0.030 nan 8.370 nan 0.000 0.470 464 S N 0.585 116.367 115.700 0.137 0.000 2.383 464 S HA -0.104 4.370 4.470 0.005 0.000 0.227 464 S C 2.122 176.910 174.600 0.313 0.000 1.026 464 S CA 0.960 59.309 58.200 0.250 0.000 0.981 464 S CB -0.180 63.261 63.200 0.402 0.000 0.818 464 S HN 0.361 nan 8.310 nan 0.000 0.472 465 A N 1.563 124.586 122.820 0.337 0.000 1.940 465 A HA -0.155 4.168 4.320 0.005 0.000 0.219 465 A C 2.034 179.758 177.584 0.232 0.000 1.176 465 A CA 1.391 53.680 52.037 0.421 0.000 0.631 465 A CB -0.450 18.769 19.000 0.366 0.000 0.814 465 A HN 0.525 nan 8.150 nan 0.000 0.446 466 E N -0.994 119.289 120.200 0.138 0.000 2.107 466 E HA -0.113 4.240 4.350 0.005 0.000 0.191 466 E C 1.862 178.499 176.600 0.062 0.000 0.982 466 E CA 0.834 57.285 56.400 0.084 0.000 0.809 466 E CB -0.152 29.577 29.700 0.048 0.000 0.756 466 E HN 0.477 nan 8.360 nan 0.000 0.459 467 L N 0.633 121.894 121.223 0.064 0.000 2.056 467 L HA -0.162 4.181 4.340 0.005 0.000 0.207 467 L C 2.164 179.034 176.870 -0.001 0.000 1.078 467 L CA 1.272 56.119 54.840 0.013 0.000 0.749 467 L CB -0.202 41.868 42.059 0.017 0.000 0.901 467 L HN 0.119 nan 8.230 nan 0.000 0.433 468 L N -1.261 119.996 121.223 0.057 0.000 2.093 468 L HA -0.182 4.161 4.340 0.005 0.000 0.208 468 L C 2.171 179.041 176.870 0.000 0.000 1.085 468 L CA 1.721 56.571 54.840 0.017 0.000 0.755 468 L CB -0.842 41.244 42.059 0.045 0.000 0.904 468 L HN 0.434 nan 8.230 nan 0.000 0.435 469 T N -3.537 111.046 114.554 0.049 0.000 3.129 469 T HA -0.002 4.351 4.350 0.005 0.000 0.251 469 T C 0.717 175.438 174.700 0.035 0.000 1.117 469 T CA -0.195 61.940 62.100 0.058 0.000 1.034 469 T CB -0.064 68.862 68.868 0.096 0.000 0.968 469 T HN 0.078 nan 8.240 nan 0.000 0.526 470 K N 0.977 121.374 120.400 -0.005 0.000 2.218 470 K HA 0.325 4.648 4.320 0.005 0.000 0.276 470 K C -0.364 176.199 176.600 -0.062 0.000 1.022 470 K CA -0.993 55.287 56.287 -0.012 0.000 0.946 470 K CB 0.367 32.846 32.500 -0.036 0.000 1.000 470 K HN 0.171 nan 8.250 nan 0.000 0.468 471 F N 4.682 124.546 119.950 -0.142 0.000 2.602 471 F HA -0.049 4.481 4.527 0.005 0.000 0.367 471 F C 0.837 176.493 175.800 -0.240 0.000 1.126 471 F CA 0.923 58.798 58.000 -0.208 0.000 1.321 471 F CB 0.068 38.977 39.000 -0.152 0.000 1.094 471 F HN 0.931 nan 8.300 nan 0.000 0.594 472 N N 1.812 119.614 118.700 -1.496 0.000 2.909 472 N HA -0.233 4.510 4.740 0.005 0.000 0.242 472 N C -0.655 174.417 175.510 -0.729 0.000 0.975 472 N CA 1.111 53.462 53.050 -1.165 0.000 0.921 472 N CB -1.247 36.651 38.487 -0.982 0.000 1.112 472 N HN 0.454 nan 8.380 nan 0.000 0.581 473 S N 0.351 115.619 115.700 -0.720 0.000 2.457 473 S HA 0.577 5.050 4.470 0.005 0.000 0.289 473 S C -0.493 173.730 174.600 -0.629 0.000 1.163 473 S CA -0.289 57.628 58.200 -0.472 0.000 1.078 473 S CB 0.756 63.788 63.200 -0.281 0.000 0.987 473 S HN 0.207 nan 8.310 nan 0.000 0.482 474 Y N 0.842 121.070 120.300 -0.120 0.000 2.630 474 Y HA 0.656 5.209 4.550 0.005 0.000 0.337 474 Y C -0.116 175.711 175.900 -0.122 0.000 1.051 474 Y CA -1.065 57.003 58.100 -0.054 0.000 1.121 474 Y CB 1.201 39.638 38.460 -0.039 0.000 1.299 474 Y HN 0.257 nan 8.280 nan 0.000 0.498 475 V N 1.257 121.120 119.914 -0.085 0.000 2.540 475 V HA 0.307 4.430 4.120 0.005 0.000 0.302 475 V C -1.289 174.556 176.094 -0.415 0.000 1.035 475 V CA -0.746 61.373 62.300 -0.302 0.000 0.873 475 V CB 1.721 33.235 31.823 -0.515 0.000 0.992 475 V HN 0.700 nan 8.190 nan 0.000 0.428 476 D N 3.595 123.868 120.400 -0.212 0.000 2.414 476 D HA 0.751 5.394 4.640 0.005 0.000 0.232 476 D C -0.351 175.882 176.300 -0.112 0.000 1.070 476 D CA 0.055 53.959 54.000 -0.159 0.000 0.839 476 D CB 1.654 42.416 40.800 -0.064 0.000 1.079 476 D HN 0.848 nan 8.370 nan 0.000 0.521 477 A N 2.635 125.382 122.820 -0.122 0.000 2.593 477 A HA 0.687 5.010 4.320 0.005 0.000 0.290 477 A C -1.385 176.196 177.584 -0.006 0.000 1.126 477 A CA -0.671 51.355 52.037 -0.017 0.000 0.695 477 A CB 1.512 20.535 19.000 0.038 0.000 1.290 477 A HN 0.306 nan 8.150 nan 0.000 0.414 478 V N 0.970 120.877 119.914 -0.011 0.000 2.483 478 V HA 0.638 4.761 4.120 0.005 0.000 0.295 478 V C 0.013 176.102 176.094 -0.008 0.000 1.035 478 V CA -0.213 62.036 62.300 -0.084 0.000 0.896 478 V CB 1.282 32.915 31.823 -0.317 0.000 0.986 478 V HN 1.232 nan 8.190 nan 0.000 0.447 479 V N 1.778 121.719 119.914 0.044 0.000 3.074 479 V HA 0.774 4.897 4.120 0.005 0.000 0.314 479 V C -0.727 175.475 176.094 0.179 0.000 1.117 479 V CA -0.795 61.579 62.300 0.124 0.000 1.014 479 V CB 2.105 34.031 31.823 0.170 0.000 1.057 479 V HN 0.893 nan 8.190 nan 0.000 0.438 480 E N 1.277 121.590 120.200 0.189 0.000 2.224 480 E HA 0.429 4.782 4.350 0.005 0.000 0.265 480 E C -0.790 175.903 176.600 0.156 0.000 0.878 480 E CA -0.886 55.611 56.400 0.163 0.000 0.759 480 E CB 2.018 31.763 29.700 0.075 0.000 1.164 480 E HN 0.783 nan 8.360 nan 0.000 0.414 481 R N 4.204 124.794 120.500 0.150 0.000 2.316 481 R HA 0.245 4.588 4.340 0.005 0.000 0.314 481 R C -0.621 175.613 176.300 -0.110 0.000 1.069 481 R CA 0.059 56.089 56.100 -0.117 0.000 0.959 481 R CB 0.500 30.759 30.300 -0.069 0.000 0.987 481 R HN 0.463 nan 8.270 nan 0.000 0.446 482 R N 3.556 123.964 120.500 -0.153 0.000 2.502 482 R HA 0.066 4.409 4.340 0.005 0.000 0.298 482 R C -0.728 175.534 176.300 -0.064 0.000 1.018 482 R CA -0.718 55.340 56.100 -0.071 0.000 0.899 482 R CB 1.090 31.380 30.300 -0.017 0.000 1.181 482 R HN 0.795 nan 8.270 nan 0.000 0.444 483 N N 2.250 120.903 118.700 -0.078 0.000 2.707 483 N HA -0.228 4.515 4.740 0.005 0.000 0.253 483 N C 0.490 175.835 175.510 -0.276 0.000 0.998 483 N CA 1.756 54.757 53.050 -0.083 0.000 0.751 483 N CB -0.933 37.580 38.487 0.044 0.000 0.920 483 N HN 1.065 nan 8.380 nan 0.000 0.539 484 G N -2.177 106.366 108.800 -0.428 0.000 2.184 484 G HA2 -0.305 3.658 3.960 0.005 0.000 0.264 484 G HA3 -0.305 3.658 3.960 0.005 0.000 0.264 484 G C 0.114 174.393 174.900 -1.035 0.000 0.975 484 G CA 0.597 45.264 45.100 -0.723 0.000 0.642 484 G HN 0.487 nan 8.290 nan 0.000 0.536 485 F N -1.083 118.621 119.950 -0.410 0.000 2.579 485 F HA 0.742 5.272 4.527 0.005 0.000 0.324 485 F C 0.052 175.530 175.800 -0.536 0.000 1.058 485 F CA -1.448 56.312 58.000 -0.401 0.000 0.944 485 F CB 1.362 40.207 39.000 -0.259 0.000 1.245 485 F HN -0.039 nan 8.300 nan 0.000 0.477 486 Y N 2.149 122.470 120.300 0.034 0.000 2.334 486 Y HA 0.556 5.109 4.550 0.005 0.000 0.336 486 Y C -0.874 175.001 175.900 -0.041 0.000 0.960 486 Y CA -0.902 57.177 58.100 -0.034 0.000 1.164 486 Y CB 1.116 39.525 38.460 -0.085 0.000 1.155 486 Y HN 0.204 nan 8.280 nan 0.000 0.478 487 L N 4.697 125.971 121.223 0.085 0.000 2.295 487 L HA 0.449 4.792 4.340 0.005 0.000 0.285 487 L C -0.125 176.762 176.870 0.028 0.000 1.035 487 L CA -0.444 54.392 54.840 -0.008 0.000 0.806 487 L CB 1.056 43.089 42.059 -0.042 0.000 1.214 487 L HN 0.545 nan 8.230 nan 0.000 0.426 488 I N 3.949 124.503 120.570 -0.026 0.000 2.588 488 I HA 0.201 4.374 4.170 0.005 0.000 0.283 488 I C 0.252 176.364 176.117 -0.008 0.000 1.119 488 I CA 0.177 61.462 61.300 -0.025 0.000 1.419 488 I CB 0.282 38.185 38.000 -0.163 0.000 1.394 488 I HN 0.687 nan 8.210 nan 0.000 0.562 489 K N 3.766 124.185 120.400 0.032 0.000 2.556 489 K HA 0.361 4.684 4.320 0.005 0.000 0.274 489 K C -1.000 175.653 176.600 0.088 0.000 0.966 489 K CA -0.834 55.488 56.287 0.058 0.000 0.865 489 K CB 1.623 34.157 32.500 0.057 0.000 1.444 489 K HN 0.437 nan 8.250 nan 0.000 0.433 490 D N 0.305 120.778 120.400 0.121 0.000 2.751 490 D HA -0.132 4.511 4.640 0.005 0.000 0.233 490 D C -1.025 175.361 176.300 0.143 0.000 1.149 490 D CA 1.592 55.685 54.000 0.155 0.000 0.682 490 D CB -1.289 39.677 40.800 0.278 0.000 1.068 490 D HN 0.698 nan 8.370 nan 0.000 0.429 491 T N 0.074 114.718 114.554 0.149 0.000 2.886 491 T HA 0.624 4.977 4.350 0.005 0.000 0.292 491 T C 0.108 174.890 174.700 0.138 0.000 1.012 491 T CA -0.838 61.362 62.100 0.166 0.000 0.982 491 T CB 2.704 71.727 68.868 0.258 0.000 1.018 491 T HN -0.048 nan 8.240 nan 0.000 0.451 492 K N 1.694 122.067 120.400 -0.046 0.000 2.502 492 K HA 0.547 4.870 4.320 0.005 0.000 0.257 492 K C -0.911 175.474 176.600 -0.359 0.000 0.938 492 K CA -0.824 55.321 56.287 -0.237 0.000 0.819 492 K CB 2.378 34.811 32.500 -0.112 0.000 1.333 492 K HN 0.390 nan 8.250 nan 0.000 0.434 493 L N 3.515 124.416 121.223 -0.537 0.000 2.461 493 L HA 0.228 4.572 4.340 0.005 0.000 0.272 493 L C 1.055 177.800 176.870 -0.207 0.000 1.197 493 L CA 0.145 54.761 54.840 -0.373 0.000 0.836 493 L CB 0.332 42.185 42.059 -0.342 0.000 1.105 493 L HN 0.720 nan 8.230 nan 0.000 0.477 494 I N -1.685 118.770 120.570 -0.191 0.000 4.009 494 I HA 0.265 4.438 4.170 0.005 0.000 0.331 494 I C -0.434 175.347 176.117 -0.559 0.000 1.462 494 I CA -0.429 60.670 61.300 -0.335 0.000 1.117 494 I CB 0.126 37.892 38.000 -0.390 0.000 1.091 494 I HN 0.349 nan 8.210 nan 0.000 0.410 495 Y N 0.000 120.264 120.300 -0.060 0.000 2.660 495 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 495 Y CA 0.000 58.080 58.100 -0.033 0.000 1.940 495 Y CB 0.000 38.431 38.460 -0.048 0.000 1.050 495 Y HN 0.000 nan 8.280 nan 0.000 0.758