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 3mh2_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGXXX XGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDYGXXXX XXXXXXXXXX TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.345 176.300 0.075 0.000 0.893 5 R CA 0.000 56.154 56.100 0.089 0.000 0.921 5 R CB 0.000 30.372 30.300 0.121 0.000 0.687 6 P HA 0.125 nan 4.420 nan 0.000 0.273 6 P C -0.719 176.562 177.300 -0.032 0.000 1.258 6 P CA -0.110 62.936 63.100 -0.090 0.000 0.802 6 P CB 0.420 31.930 31.700 -0.317 0.000 1.040 7 T N 0.601 115.093 114.554 -0.103 0.000 2.749 7 T HA 0.429 4.776 4.350 -0.005 0.000 0.287 7 T C -0.221 174.448 174.700 -0.051 0.000 0.970 7 T CA -0.025 62.081 62.100 0.011 0.000 0.980 7 T CB -0.046 68.839 68.868 0.029 0.000 0.924 7 T HN 0.136 nan 8.240 nan 0.000 0.456 8 F N 3.136 123.115 119.950 0.048 0.000 2.397 8 F HA 0.595 5.119 4.527 -0.006 0.000 0.331 8 F C 0.163 176.049 175.800 0.144 0.000 1.090 8 F CA -0.875 57.144 58.000 0.032 0.000 1.065 8 F CB 1.001 39.989 39.000 -0.020 0.000 1.184 8 F HN 0.597 nan 8.300 nan 0.000 0.499 9 Y N -0.485 119.928 120.300 0.189 0.000 2.605 9 Y HA 0.841 5.388 4.550 -0.005 0.000 0.343 9 Y C -0.963 175.044 175.900 0.178 0.000 1.036 9 Y CA -1.672 56.515 58.100 0.146 0.000 1.065 9 Y CB 1.340 39.850 38.460 0.084 0.000 1.288 9 Y HN 0.444 nan 8.280 nan 0.000 0.481 10 R N 1.163 121.800 120.500 0.229 0.000 2.873 10 R HA 0.608 4.945 4.340 -0.005 0.000 0.264 10 R C -1.524 174.900 176.300 0.207 0.000 1.026 10 R CA -1.220 54.972 56.100 0.152 0.000 1.002 10 R CB 2.256 32.647 30.300 0.152 0.000 1.174 10 R HN 0.874 nan 8.270 nan 0.000 0.488 11 Q N 0.763 120.678 119.800 0.191 0.000 2.541 11 Q HA 0.076 4.413 4.340 -0.005 0.000 0.259 11 Q C -1.687 174.413 176.000 0.167 0.000 0.974 11 Q CA -0.376 55.535 55.803 0.181 0.000 0.955 11 Q CB 2.295 31.146 28.738 0.188 0.000 1.517 11 Q HN 0.488 nan 8.270 nan 0.000 0.412 12 E N 3.342 123.613 120.200 0.118 0.000 2.200 12 E HA 0.364 4.710 4.350 -0.005 0.000 0.283 12 E C -1.120 175.507 176.600 0.044 0.000 1.015 12 E CA -0.284 56.177 56.400 0.102 0.000 0.819 12 E CB 0.873 30.621 29.700 0.081 0.000 1.081 12 E HN 0.327 nan 8.360 nan 0.000 0.397 13 L N 3.747 124.987 121.223 0.028 0.000 2.422 13 L HA 0.287 4.624 4.340 -0.005 0.000 0.264 13 L C 1.199 178.070 176.870 0.001 0.000 0.984 13 L CA -0.382 54.425 54.840 -0.055 0.000 0.819 13 L CB 1.108 43.015 42.059 -0.253 0.000 1.330 13 L HN 0.790 nan 8.230 nan 0.000 0.410 14 N N 1.643 120.338 118.700 -0.008 0.000 3.420 14 N HA -0.371 4.366 4.740 -0.005 0.000 0.193 14 N C 0.392 175.925 175.510 0.037 0.000 0.182 14 N CA 2.636 55.696 53.050 0.016 0.000 2.553 14 N CB -0.283 38.218 38.487 0.023 0.000 1.210 14 N HN 0.640 nan 8.380 nan 0.000 0.390 15 K N -0.588 119.850 120.400 0.063 0.000 2.603 15 K HA 0.114 4.431 4.320 -0.005 0.000 0.216 15 K C -0.930 175.726 176.600 0.094 0.000 1.562 15 K CA 0.460 56.786 56.287 0.066 0.000 1.012 15 K CB 1.595 34.126 32.500 0.052 0.000 1.280 15 K HN 0.415 nan 8.250 nan 0.000 0.620 16 T N -0.614 114.029 114.554 0.148 0.000 2.888 16 T HA 0.525 4.872 4.350 -0.005 0.000 0.284 16 T C 0.184 175.071 174.700 0.312 0.000 1.017 16 T CA -0.909 61.315 62.100 0.207 0.000 1.022 16 T CB 1.606 70.617 68.868 0.238 0.000 1.013 16 T HN -0.157 nan 8.240 nan 0.000 0.465 17 I N 1.525 122.253 120.570 0.264 0.000 2.575 17 I HA 0.262 4.429 4.170 -0.005 0.000 0.285 17 I C -0.707 175.686 176.117 0.461 0.000 1.085 17 I CA -0.397 61.082 61.300 0.298 0.000 1.403 17 I CB 0.416 38.521 38.000 0.176 0.000 1.409 17 I HN 0.717 nan 8.210 nan 0.000 0.557 18 W N 3.777 125.146 121.300 0.115 0.000 2.683 18 W HA 0.433 5.089 4.660 -0.005 0.000 0.329 18 W C -0.437 176.124 176.519 0.070 0.000 1.037 18 W CA -0.610 56.835 57.345 0.167 0.000 1.232 18 W CB 1.138 30.681 29.460 0.138 0.000 1.390 18 W HN 0.383 nan 8.180 nan 0.000 0.465 19 E N 3.015 123.358 120.200 0.239 0.000 2.141 19 E HA 0.478 4.824 4.350 -0.005 0.000 0.259 19 E C -0.683 175.963 176.600 0.077 0.000 0.883 19 E CA -0.854 55.618 56.400 0.120 0.000 0.744 19 E CB 1.616 31.390 29.700 0.124 0.000 1.150 19 E HN 0.238 nan 8.360 nan 0.000 0.420 20 V N 0.015 119.869 119.914 -0.099 0.000 2.962 20 V HA 0.656 4.773 4.120 -0.005 0.000 0.313 20 V C -2.880 172.819 176.094 -0.658 0.000 1.099 20 V CA -3.200 58.873 62.300 -0.377 0.000 0.971 20 V CB 1.941 33.617 31.823 -0.245 0.000 1.028 20 V HN 0.291 nan 8.190 nan 0.000 0.430 21 P HA 0.084 nan 4.420 nan 0.000 0.267 21 P C 0.829 178.010 177.300 -0.199 0.000 1.201 21 P CA 0.355 62.933 63.100 -0.870 0.000 0.775 21 P CB 0.406 31.611 31.700 -0.826 0.000 0.854 22 E N 3.821 123.991 120.200 -0.051 0.000 2.150 22 E HA -0.270 4.077 4.350 -0.005 0.000 0.193 22 E C 1.761 178.341 176.600 -0.034 0.000 0.985 22 E CA 0.767 57.240 56.400 0.122 0.000 0.814 22 E CB -0.574 29.119 29.700 -0.011 0.000 0.752 22 E HN 0.335 nan 8.360 nan 0.000 0.466 23 R N 0.709 121.064 120.500 -0.241 0.000 2.198 23 R HA -0.196 4.141 4.340 -0.005 0.000 0.258 23 R C -0.116 175.903 176.300 -0.469 0.000 1.173 23 R CA 1.343 57.184 56.100 -0.432 0.000 0.991 23 R CB -0.362 29.518 30.300 -0.699 0.000 0.879 23 R HN 0.268 nan 8.270 nan 0.000 0.460 24 Y N 1.117 121.437 120.300 0.033 0.000 2.331 24 Y HA 0.354 4.901 4.550 -0.005 0.000 0.338 24 Y C 0.044 176.077 175.900 0.222 0.000 0.976 24 Y CA -0.991 57.172 58.100 0.105 0.000 1.137 24 Y CB 1.512 40.016 38.460 0.073 0.000 1.172 24 Y HN 0.002 nan 8.280 nan 0.000 0.478 25 Q N 1.786 121.802 119.800 0.361 0.000 2.458 25 Q HA 0.327 4.664 4.340 -0.005 0.000 0.282 25 Q C -0.472 175.670 176.000 0.237 0.000 1.106 25 Q CA -1.038 54.931 55.803 0.278 0.000 0.814 25 Q CB 1.926 30.775 28.738 0.185 0.000 1.425 25 Q HN 0.752 nan 8.270 nan 0.000 0.437 26 N N 0.678 119.462 118.700 0.140 0.000 2.696 26 N HA -0.183 4.554 4.740 -0.005 0.000 0.256 26 N C -0.733 174.826 175.510 0.082 0.000 1.031 26 N CA 0.431 53.529 53.050 0.080 0.000 0.730 26 N CB -1.285 37.224 38.487 0.036 0.000 0.894 26 N HN 0.498 nan 8.380 nan 0.000 0.544 27 L N 0.333 121.600 121.223 0.072 0.000 2.462 27 L HA 0.122 4.458 4.340 -0.005 0.000 0.272 27 L C 0.975 177.799 176.870 -0.077 0.000 1.166 27 L CA 0.557 55.387 54.840 -0.017 0.000 0.880 27 L CB 0.750 42.748 42.059 -0.103 0.000 1.142 27 L HN 0.177 nan 8.230 nan 0.000 0.473 28 S N 4.829 120.481 115.700 -0.079 0.000 2.707 28 S HA 0.443 4.909 4.470 -0.005 0.000 0.303 28 S C -2.491 172.053 174.600 -0.094 0.000 1.132 28 S CA -1.422 56.734 58.200 -0.073 0.000 1.046 28 S CB 1.485 64.672 63.200 -0.021 0.000 1.004 28 S HN 0.243 nan 8.310 nan 0.000 0.483 29 P HA -0.031 nan 4.420 nan 0.000 0.256 29 P C 0.460 177.735 177.300 -0.040 0.000 1.173 29 P CA 0.327 63.368 63.100 -0.099 0.000 0.768 29 P CB 0.723 32.374 31.700 -0.081 0.000 0.758 30 V N 3.717 123.621 119.914 -0.018 0.000 2.854 30 V HA 0.467 4.584 4.120 -0.005 0.000 0.236 30 V C 0.663 176.765 176.094 0.013 0.000 1.157 30 V CA 1.711 64.014 62.300 0.005 0.000 1.187 30 V CB 0.087 31.919 31.823 0.016 0.000 0.949 30 V HN 0.539 nan 8.190 nan 0.000 0.488 37 S N -1.347 114.374 115.700 0.037 0.000 2.578 37 S HA 0.706 5.172 4.470 -0.005 0.000 0.283 37 S C -0.111 174.669 174.600 0.301 0.000 1.195 37 S CA -0.481 57.829 58.200 0.185 0.000 1.050 37 S CB 1.589 64.982 63.200 0.320 0.000 1.012 37 S HN 0.789 nan 8.310 nan 0.000 0.511 38 V N 2.569 122.621 119.914 0.231 0.000 2.407 38 V HA 0.362 4.479 4.120 -0.005 0.000 0.291 38 V C -0.257 175.911 176.094 0.123 0.000 1.018 38 V CA -0.812 61.617 62.300 0.215 0.000 0.842 38 V CB 0.898 32.780 31.823 0.098 0.000 0.996 38 V HN 0.950 nan 8.190 nan 0.000 0.426 39 C N 3.856 123.215 119.300 0.098 0.000 2.370 39 C HA 0.841 5.298 4.460 -0.005 0.000 0.354 39 C C 0.975 175.971 174.990 0.011 0.000 1.218 39 C CA -0.509 58.447 59.018 -0.105 0.000 2.154 39 C CB 1.121 28.597 27.740 -0.440 0.000 2.391 39 C HN 0.990 nan 8.230 nan 0.000 0.540 40 A N 1.907 124.728 122.820 0.002 0.000 2.310 40 A HA 0.821 5.138 4.320 -0.005 0.000 0.299 40 A C -0.152 177.478 177.584 0.076 0.000 1.147 40 A CA -0.115 51.952 52.037 0.050 0.000 0.818 40 A CB 0.457 19.487 19.000 0.051 0.000 1.096 40 A HN 1.406 nan 8.150 nan 0.000 0.495 41 A N 1.184 124.081 122.820 0.129 0.000 2.539 41 A HA 0.658 4.975 4.320 -0.005 0.000 0.296 41 A C -1.153 176.594 177.584 0.271 0.000 1.073 41 A CA -0.491 51.668 52.037 0.203 0.000 0.700 41 A CB 0.865 19.998 19.000 0.222 0.000 1.296 41 A HN 1.375 nan 8.150 nan 0.000 0.405 42 F N 1.930 121.967 119.950 0.145 0.000 2.404 42 F HA 0.412 4.936 4.527 -0.005 0.000 0.358 42 F C 0.087 175.976 175.800 0.149 0.000 1.120 42 F CA -0.433 57.639 58.000 0.120 0.000 1.144 42 F CB 0.843 39.886 39.000 0.071 0.000 1.133 42 F HN 0.544 nan 8.300 nan 0.000 0.495 43 D N 4.729 124.937 120.400 -0.320 0.000 2.435 43 D HA 0.009 4.645 4.640 -0.005 0.000 0.230 43 D C 1.492 177.467 176.300 -0.543 0.000 1.215 43 D CA 0.289 54.133 54.000 -0.259 0.000 0.947 43 D CB 0.820 41.570 40.800 -0.085 0.000 1.048 43 D HN 0.737 nan 8.370 nan 0.000 0.512 44 T N 0.912 115.275 114.554 -0.320 0.000 2.897 44 T HA -0.225 4.121 4.350 -0.005 0.000 0.271 44 T C 1.687 176.287 174.700 -0.167 0.000 1.084 44 T CA 1.101 63.118 62.100 -0.138 0.000 1.123 44 T CB 0.010 68.943 68.868 0.109 0.000 0.865 44 T HN 0.357 nan 8.240 nan 0.000 0.496 45 K N 1.312 121.581 120.400 -0.218 0.000 2.103 45 K HA -0.075 4.242 4.320 -0.005 0.000 0.204 45 K C 2.239 178.759 176.600 -0.133 0.000 1.052 45 K CA 1.665 57.856 56.287 -0.160 0.000 0.945 45 K CB -0.131 32.263 32.500 -0.176 0.000 0.722 45 K HN 0.609 nan 8.250 nan 0.000 0.443 46 T N -4.813 109.635 114.554 -0.176 0.000 2.985 46 T HA 0.277 4.624 4.350 -0.005 0.000 0.254 46 T C 1.332 175.937 174.700 -0.159 0.000 1.021 46 T CA 0.407 62.432 62.100 -0.124 0.000 0.957 46 T CB 0.793 69.620 68.868 -0.070 0.000 1.047 46 T HN 0.342 nan 8.240 nan 0.000 0.511 47 G N 1.708 110.306 108.800 -0.337 0.000 2.234 47 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.260 47 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.260 47 G C 0.003 174.689 174.900 -0.357 0.000 0.987 47 G CA 0.251 45.131 45.100 -0.365 0.000 0.625 47 G HN 0.656 nan 8.290 nan 0.000 0.532 48 L N 0.950 122.022 121.223 -0.252 0.000 2.452 48 L HA 0.477 4.814 4.340 -0.005 0.000 0.267 48 L C 1.302 178.115 176.870 -0.095 0.000 1.188 48 L CA -0.668 54.117 54.840 -0.093 0.000 0.821 48 L CB 0.406 42.469 42.059 0.006 0.000 1.102 48 L HN 0.086 nan 8.230 nan 0.000 0.470 49 R N 1.512 122.041 120.500 0.048 0.000 2.410 49 R HA 0.571 4.908 4.340 -0.005 0.000 0.288 49 R C -0.569 175.796 176.300 0.109 0.000 1.051 49 R CA -0.459 55.705 56.100 0.107 0.000 1.021 49 R CB 1.641 32.024 30.300 0.140 0.000 1.032 49 R HN 0.557 nan 8.270 nan 0.000 0.481 50 V N -1.712 118.272 119.914 0.117 0.000 3.160 50 V HA 0.881 4.997 4.120 -0.005 0.000 0.310 50 V C -0.880 175.262 176.094 0.080 0.000 1.181 50 V CA -1.183 61.176 62.300 0.099 0.000 1.047 50 V CB 2.043 33.921 31.823 0.091 0.000 1.068 50 V HN 0.817 nan 8.190 nan 0.000 0.441 51 A N 1.401 124.253 122.820 0.052 0.000 2.288 51 A HA 0.831 5.148 4.320 -0.005 0.000 0.320 51 A C -0.603 177.002 177.584 0.034 0.000 1.217 51 A CA -0.625 51.443 52.037 0.051 0.000 0.840 51 A CB 1.210 20.238 19.000 0.047 0.000 1.179 51 A HN 1.408 nan 8.150 nan 0.000 0.504 52 V N 2.980 122.957 119.914 0.104 0.000 2.357 52 V HA 0.391 4.508 4.120 -0.005 0.000 0.284 52 V C 0.112 176.387 176.094 0.302 0.000 1.018 52 V CA -0.540 61.865 62.300 0.174 0.000 0.841 52 V CB 1.213 33.229 31.823 0.321 0.000 0.991 52 V HN 0.905 nan 8.190 nan 0.000 0.437 53 K N 4.531 124.988 120.400 0.096 0.000 2.265 53 K HA 0.410 4.726 4.320 -0.005 0.000 0.267 53 K C -0.264 176.190 176.600 -0.242 0.000 0.994 53 K CA -0.595 55.699 56.287 0.011 0.000 0.860 53 K CB 0.989 33.450 32.500 -0.065 0.000 1.099 53 K HN 0.582 nan 8.250 nan 0.000 0.448 54 K N 6.851 126.984 120.400 -0.444 0.000 2.266 54 K HA 0.182 4.498 4.320 -0.005 0.000 0.274 54 K C -0.466 175.795 176.600 -0.565 0.000 1.090 54 K CA -0.472 55.275 56.287 -0.901 0.000 0.925 54 K CB 0.342 32.024 32.500 -1.364 0.000 1.225 54 K HN 0.707 nan 8.250 nan 0.000 0.458 55 L N 3.235 124.135 121.223 -0.540 0.000 2.559 55 L HA -0.115 4.222 4.340 -0.005 0.000 0.282 55 L C 1.699 178.345 176.870 -0.373 0.000 1.232 55 L CA -0.050 54.547 54.840 -0.406 0.000 0.885 55 L CB 0.587 42.392 42.059 -0.423 0.000 1.131 55 L HN 0.809 nan 8.230 nan 0.000 0.498 56 S N 2.742 118.287 115.700 -0.257 0.000 2.523 56 S HA -0.143 4.324 4.470 -0.005 0.000 0.226 56 S C 0.696 175.193 174.600 -0.171 0.000 1.062 56 S CA 1.332 59.431 58.200 -0.169 0.000 1.207 56 S CB -0.042 63.110 63.200 -0.079 0.000 1.151 56 S HN 0.594 nan 8.310 nan 0.000 0.408 57 R N 1.008 121.444 120.500 -0.107 0.000 2.513 57 R HA 0.262 4.599 4.340 -0.005 0.000 0.283 57 R C -2.408 173.823 176.300 -0.115 0.000 1.535 57 R CA -1.550 54.483 56.100 -0.111 0.000 1.315 57 R CB 1.466 31.723 30.300 -0.073 0.000 1.163 57 R HN 0.310 nan 8.270 nan 0.000 0.573 58 P HA -0.136 nan 4.420 nan 0.000 0.218 58 P C 0.066 176.836 177.300 -0.884 0.000 1.148 58 P CA 1.359 63.975 63.100 -0.807 0.000 0.822 58 P CB 0.185 31.106 31.700 -1.299 0.000 0.784 59 F N -0.825 119.097 119.950 -0.047 0.000 2.879 59 F HA 0.351 4.874 4.527 -0.006 0.000 0.354 59 F C 1.939 177.721 175.800 -0.030 0.000 1.291 59 F CA -0.667 57.319 58.000 -0.023 0.000 1.238 59 F CB -0.534 38.426 39.000 -0.066 0.000 1.005 59 F HN -0.140 nan 8.300 nan 0.000 0.508 60 Q N 1.306 121.121 119.800 0.025 0.000 2.297 60 Q HA 0.027 4.364 4.340 -0.005 0.000 0.204 60 Q C 0.400 176.347 176.000 -0.089 0.000 0.962 60 Q CA 1.165 56.902 55.803 -0.109 0.000 0.879 60 Q CB 0.441 28.962 28.738 -0.362 0.000 0.947 60 Q HN 0.398 nan 8.270 nan 0.000 0.462 61 S N -2.661 113.037 115.700 -0.002 0.000 2.615 61 S HA 0.258 4.724 4.470 -0.005 0.000 0.268 61 S C 0.484 175.158 174.600 0.123 0.000 1.146 61 S CA -0.678 57.544 58.200 0.036 0.000 0.818 61 S CB -0.206 62.977 63.200 -0.028 0.000 1.111 61 S HN 0.171 nan 8.310 nan 0.000 0.465 62 I N 1.016 121.666 120.570 0.133 0.000 2.145 62 I HA -0.217 3.949 4.170 -0.005 0.000 0.244 62 I C 1.862 178.022 176.117 0.072 0.000 1.075 62 I CA 1.542 62.954 61.300 0.185 0.000 1.332 62 I CB -0.388 37.728 38.000 0.193 0.000 1.033 62 I HN 0.610 nan 8.210 nan 0.000 0.410 63 I N -0.223 120.383 120.570 0.061 0.000 2.315 63 I HA -0.266 3.901 4.170 -0.005 0.000 0.248 63 I C 2.505 178.638 176.117 0.026 0.000 1.117 63 I CA 1.807 63.122 61.300 0.026 0.000 1.404 63 I CB -1.880 36.153 38.000 0.054 0.000 1.071 63 I HN 0.269 nan 8.210 nan 0.000 0.419 64 H N 1.068 120.089 119.070 -0.082 0.000 2.357 64 H HA 0.051 4.604 4.556 -0.006 0.000 0.301 64 H C 2.277 177.515 175.328 -0.149 0.000 1.082 64 H CA 1.701 57.675 56.048 -0.122 0.000 1.342 64 H CB -0.067 29.623 29.762 -0.120 0.000 1.389 64 H HN 0.300 nan 8.280 nan 0.000 0.511 65 A N 0.448 123.307 122.820 0.064 0.000 1.897 65 A HA -0.130 4.187 4.320 -0.005 0.000 0.215 65 A C 2.214 179.744 177.584 -0.090 0.000 1.181 65 A CA 1.500 53.637 52.037 0.167 0.000 0.620 65 A CB -0.356 18.928 19.000 0.473 0.000 0.821 65 A HN 0.355 nan 8.150 nan 0.000 0.443 66 K N -0.169 119.886 120.400 -0.576 0.000 2.097 66 K HA -0.191 4.125 4.320 -0.005 0.000 0.206 66 K C 2.331 178.711 176.600 -0.366 0.000 1.049 66 K CA 1.525 57.194 56.287 -1.031 0.000 0.933 66 K CB -0.181 31.591 32.500 -1.212 0.000 0.717 66 K HN 0.498 nan 8.250 nan 0.000 0.442 67 R N 0.086 120.441 120.500 -0.241 0.000 2.062 67 R HA -0.109 4.227 4.340 -0.005 0.000 0.231 67 R C 1.893 178.100 176.300 -0.156 0.000 1.136 67 R CA 2.129 58.127 56.100 -0.169 0.000 0.948 67 R CB -0.635 29.536 30.300 -0.214 0.000 0.845 67 R HN 0.096 nan 8.270 nan 0.000 0.430 68 T N 0.466 114.908 114.554 -0.186 0.000 2.624 68 T HA -0.269 4.078 4.350 -0.005 0.000 0.268 68 T C 1.464 176.140 174.700 -0.039 0.000 1.041 68 T CA 1.960 63.958 62.100 -0.171 0.000 1.159 68 T CB -0.619 68.083 68.868 -0.277 0.000 0.863 68 T HN 0.460 nan 8.240 nan 0.000 0.434 69 Y N 2.024 122.274 120.300 -0.083 0.000 2.128 69 Y HA -0.210 4.336 4.550 -0.006 0.000 0.284 69 Y C 2.799 178.592 175.900 -0.178 0.000 1.154 69 Y CA 1.924 59.976 58.100 -0.080 0.000 1.149 69 Y CB -0.175 38.237 38.460 -0.081 0.000 0.976 69 Y HN -0.006 nan 8.280 nan 0.000 0.505 70 R N 0.653 121.046 120.500 -0.179 0.000 2.083 70 R HA -0.267 4.070 4.340 -0.005 0.000 0.237 70 R C 2.335 178.598 176.300 -0.062 0.000 1.137 70 R CA 2.145 58.212 56.100 -0.055 0.000 0.951 70 R CB -0.527 29.890 30.300 0.195 0.000 0.851 70 R HN 0.608 nan 8.270 nan 0.000 0.434 71 E N 0.420 120.563 120.200 -0.096 0.000 2.077 71 E HA -0.203 4.144 4.350 -0.005 0.000 0.193 71 E C 2.176 178.717 176.600 -0.098 0.000 0.989 71 E CA 1.130 57.465 56.400 -0.109 0.000 0.800 71 E CB -0.157 29.451 29.700 -0.154 0.000 0.746 71 E HN 0.437 nan 8.360 nan 0.000 0.452 72 L N 0.384 121.532 121.223 -0.124 0.000 2.017 72 L HA -0.200 4.137 4.340 -0.005 0.000 0.208 72 L C 2.794 179.613 176.870 -0.085 0.000 1.073 72 L CA 1.174 55.952 54.840 -0.103 0.000 0.745 72 L CB -0.254 41.756 42.059 -0.081 0.000 0.894 72 L HN 0.192 nan 8.230 nan 0.000 0.432 73 R N -0.166 120.217 120.500 -0.196 0.000 2.083 73 R HA -0.167 4.169 4.340 -0.005 0.000 0.237 73 R C 2.184 178.579 176.300 0.159 0.000 1.137 73 R CA 1.320 57.379 56.100 -0.070 0.000 0.951 73 R CB -1.053 29.107 30.300 -0.233 0.000 0.851 73 R HN 0.377 nan 8.270 nan 0.000 0.434 74 L N 0.666 121.966 121.223 0.128 0.000 1.990 74 L HA -0.221 4.116 4.340 -0.005 0.000 0.213 74 L C 2.562 179.549 176.870 0.194 0.000 1.072 74 L CA 1.442 56.353 54.840 0.118 0.000 0.755 74 L CB -0.500 41.677 42.059 0.196 0.000 0.889 74 L HN 0.144 nan 8.230 nan 0.000 0.432 75 L N -0.806 120.508 121.223 0.152 0.000 2.141 75 L HA -0.210 4.127 4.340 -0.005 0.000 0.209 75 L C 2.546 179.511 176.870 0.159 0.000 1.094 75 L CA 1.201 56.131 54.840 0.149 0.000 0.763 75 L CB -0.450 41.633 42.059 0.040 0.000 0.908 75 L HN 0.234 nan 8.230 nan 0.000 0.437 76 K N -0.991 119.507 120.400 0.164 0.000 2.211 76 K HA -0.211 4.106 4.320 -0.005 0.000 0.203 76 K C 1.974 178.720 176.600 0.243 0.000 1.050 76 K CA 1.151 57.575 56.287 0.228 0.000 0.945 76 K CB -0.126 32.515 32.500 0.234 0.000 0.732 76 K HN 0.266 nan 8.250 nan 0.000 0.451 77 H N -0.283 118.867 119.070 0.134 0.000 2.482 77 H HA 0.134 4.687 4.556 -0.005 0.000 0.286 77 H C 0.079 175.489 175.328 0.137 0.000 1.017 77 H CA 0.437 56.560 56.048 0.126 0.000 1.322 77 H CB 0.368 30.162 29.762 0.053 0.000 1.426 77 H HN -0.098 nan 8.280 nan 0.000 0.546 78 M N 1.887 121.587 119.600 0.168 0.000 2.193 78 M HA 0.140 4.616 4.480 -0.005 0.000 0.342 78 M C -0.640 175.697 176.300 0.061 0.000 1.413 78 M CA 0.572 55.959 55.300 0.146 0.000 1.191 78 M CB 0.293 32.945 32.600 0.086 0.000 1.633 78 M HN 0.133 nan 8.290 nan 0.000 0.458 79 K N 2.991 123.388 120.400 -0.005 0.000 2.624 79 K HA 0.402 4.719 4.320 -0.005 0.000 0.200 79 K C -1.058 175.345 176.600 -0.328 0.000 1.036 79 K CA -0.318 55.913 56.287 -0.094 0.000 1.029 79 K CB 1.055 33.546 32.500 -0.015 0.000 1.317 79 K HN 0.632 nan 8.250 nan 0.000 0.555 80 H N -0.562 118.224 119.070 -0.472 0.000 3.085 80 H HA 0.107 4.660 4.556 -0.005 0.000 0.356 80 H C 0.139 175.298 175.328 -0.282 0.000 1.178 80 H CA -0.474 55.240 56.048 -0.558 0.000 1.214 80 H CB 1.498 30.594 29.762 -1.109 0.000 1.881 80 H HN 0.324 nan 8.280 nan 0.000 0.538 81 E N 1.951 121.927 120.200 -0.373 0.000 2.160 81 E HA -0.173 4.174 4.350 -0.005 0.000 0.195 81 E C 0.224 176.819 176.600 -0.010 0.000 0.991 81 E CA 1.487 57.789 56.400 -0.164 0.000 0.810 81 E CB 0.019 29.599 29.700 -0.201 0.000 0.742 81 E HN 0.551 nan 8.360 nan 0.000 0.466 82 N N -0.131 118.700 118.700 0.219 0.000 2.279 82 N HA 0.095 4.832 4.740 -0.005 0.000 0.226 82 N C -1.338 174.183 175.510 0.018 0.000 1.126 82 N CA -0.127 52.983 53.050 0.099 0.000 0.846 82 N CB 1.229 39.743 38.487 0.044 0.000 1.050 82 N HN -0.153 nan 8.380 nan 0.000 0.502 83 V N 1.209 121.140 119.914 0.029 0.000 2.668 83 V HA 0.247 4.364 4.120 -0.005 0.000 0.304 83 V C -0.084 176.067 176.094 0.095 0.000 1.071 83 V CA -1.181 61.129 62.300 0.017 0.000 0.894 83 V CB 1.996 33.745 31.823 -0.124 0.000 1.008 83 V HN 0.072 nan 8.190 nan 0.000 0.425 84 I N 4.059 124.736 120.570 0.177 0.000 2.996 84 I HA 0.356 4.523 4.170 -0.005 0.000 0.311 84 I C 0.857 177.078 176.117 0.173 0.000 1.219 84 I CA 1.585 62.987 61.300 0.170 0.000 1.452 84 I CB 0.315 38.403 38.000 0.147 0.000 1.319 84 I HN 0.809 nan 8.210 nan 0.000 0.564 85 G N 6.777 115.656 108.800 0.131 0.000 2.714 85 G HA2 0.538 4.495 3.960 -0.005 0.000 0.292 85 G HA3 0.538 4.495 3.960 -0.005 0.000 0.292 85 G C -1.532 173.401 174.900 0.055 0.000 1.308 85 G CA -0.910 44.254 45.100 0.107 0.000 0.964 85 G HN 0.654 nan 8.290 nan 0.000 0.484 86 L N 1.041 122.307 121.223 0.071 0.000 2.282 86 L HA 0.294 4.631 4.340 -0.005 0.000 0.288 86 L C 0.449 177.366 176.870 0.078 0.000 1.033 86 L CA -0.803 54.047 54.840 0.017 0.000 0.807 86 L CB 1.666 43.724 42.059 -0.000 0.000 1.209 86 L HN 0.386 nan 8.230 nan 0.000 0.423 87 L N 2.685 123.894 121.223 -0.023 0.000 2.200 87 L HA 0.262 4.598 4.340 -0.005 0.000 0.200 87 L C 0.346 177.315 176.870 0.165 0.000 1.072 87 L CA 1.161 56.037 54.840 0.060 0.000 0.787 87 L CB -0.303 41.721 42.059 -0.057 0.000 0.957 87 L HN 0.556 nan 8.230 nan 0.000 0.459 88 D N -2.406 117.942 120.400 -0.087 0.000 2.609 88 D HA 0.433 5.070 4.640 -0.005 0.000 0.239 88 D C -1.500 174.527 176.300 -0.456 0.000 1.229 88 D CA -0.286 53.593 54.000 -0.203 0.000 0.808 88 D CB 2.577 43.513 40.800 0.226 0.000 1.448 88 D HN -0.257 nan 8.370 nan 0.000 0.433 89 V N 3.321 122.902 119.914 -0.555 0.000 2.638 89 V HA 0.878 4.994 4.120 -0.005 0.000 0.306 89 V C -1.491 174.578 176.094 -0.041 0.000 1.052 89 V CA -0.444 61.639 62.300 -0.362 0.000 0.885 89 V CB 0.894 32.484 31.823 -0.388 0.000 0.999 89 V HN 0.503 nan 8.190 nan 0.000 0.424 90 F N 2.782 122.771 119.950 0.064 0.000 2.675 90 F HA 0.957 5.481 4.527 -0.005 0.000 0.324 90 F C -0.469 175.512 175.800 0.301 0.000 1.106 90 F CA -0.714 57.391 58.000 0.175 0.000 0.970 90 F CB 1.832 40.960 39.000 0.212 0.000 1.385 90 F HN 0.580 nan 8.300 nan 0.000 0.489 91 T N 0.016 114.940 114.554 0.616 0.000 2.982 91 T HA 0.471 4.818 4.350 -0.005 0.000 0.321 91 T C -2.561 172.307 174.700 0.279 0.000 1.229 91 T CA -1.473 60.953 62.100 0.542 0.000 1.044 91 T CB 1.863 71.063 68.868 0.555 0.000 1.184 91 T HN 0.437 nan 8.240 nan 0.000 0.477 92 P HA 0.217 nan 4.420 nan 0.000 0.222 92 P C 0.356 177.511 177.300 -0.242 0.000 1.153 92 P CA 0.263 63.000 63.100 -0.605 0.000 0.798 92 P CB -0.177 31.287 31.700 -0.394 0.000 0.796 93 A N 1.131 123.980 122.820 0.048 0.000 2.603 93 A HA -0.088 4.228 4.320 -0.005 0.000 0.235 93 A C 1.195 178.843 177.584 0.108 0.000 1.035 93 A CA 0.506 52.621 52.037 0.131 0.000 0.755 93 A CB -0.113 19.093 19.000 0.343 0.000 0.954 93 A HN 0.272 nan 8.150 nan 0.000 0.511 94 R N 1.288 121.835 120.500 0.077 0.000 2.404 94 R HA 0.216 4.553 4.340 -0.005 0.000 0.237 94 R C 0.334 176.697 176.300 0.104 0.000 0.907 94 R CA 0.636 56.789 56.100 0.088 0.000 1.063 94 R CB 0.029 30.359 30.300 0.049 0.000 1.134 94 R HN 0.737 nan 8.270 nan 0.000 0.529 95 S N -0.431 115.301 115.700 0.052 0.000 2.661 95 S HA 0.234 4.701 4.470 -0.005 0.000 0.285 95 S C 0.473 174.864 174.600 -0.349 0.000 1.138 95 S CA -0.956 57.208 58.200 -0.060 0.000 0.855 95 S CB 1.826 64.992 63.200 -0.057 0.000 1.136 95 S HN 0.014 nan 8.310 nan 0.000 0.484 96 L N 1.321 122.151 121.223 -0.655 0.000 2.081 96 L HA -0.013 4.324 4.340 -0.005 0.000 0.212 96 L C 2.387 179.068 176.870 -0.314 0.000 1.080 96 L CA 2.442 56.798 54.840 -0.806 0.000 0.754 96 L CB -1.065 40.642 42.059 -0.586 0.000 0.893 96 L HN 1.019 nan 8.230 nan 0.000 0.433 97 E N -0.712 119.376 120.200 -0.186 0.000 2.106 97 E HA -0.234 4.113 4.350 -0.005 0.000 0.192 97 E C 1.932 178.504 176.600 -0.048 0.000 0.984 97 E CA 1.141 57.483 56.400 -0.097 0.000 0.806 97 E CB -0.064 29.594 29.700 -0.070 0.000 0.750 97 E HN 0.648 nan 8.360 nan 0.000 0.458 98 E N -0.288 119.899 120.200 -0.022 0.000 2.347 98 E HA -0.117 4.230 4.350 -0.005 0.000 0.196 98 E C -0.037 176.625 176.600 0.103 0.000 1.008 98 E CA -0.163 56.256 56.400 0.032 0.000 0.852 98 E CB -0.037 29.689 29.700 0.044 0.000 0.783 98 E HN 0.119 nan 8.360 nan 0.000 0.505 99 F N 1.515 121.414 119.950 -0.085 0.000 2.487 99 F HA 0.060 4.584 4.527 -0.006 0.000 0.364 99 F C 0.812 176.642 175.800 0.049 0.000 1.126 99 F CA 0.129 58.126 58.000 -0.006 0.000 1.135 99 F CB 0.215 39.176 39.000 -0.065 0.000 1.127 99 F HN -0.196 nan 8.300 nan 0.000 0.559 100 N N 2.851 121.474 118.700 -0.129 0.000 2.011 100 N HA 0.024 4.760 4.740 -0.005 0.000 0.228 100 N C -1.240 174.165 175.510 -0.175 0.000 1.378 100 N CA 0.130 53.099 53.050 -0.136 0.000 0.852 100 N CB 0.567 39.032 38.487 -0.037 0.000 1.111 100 N HN 0.502 nan 8.380 nan 0.000 0.497 101 D N 0.386 120.694 120.400 -0.153 0.000 2.646 101 D HA 0.405 5.042 4.640 -0.005 0.000 0.245 101 D C -0.720 175.522 176.300 -0.095 0.000 1.099 101 D CA -0.298 53.591 54.000 -0.186 0.000 0.849 101 D CB 3.246 43.995 40.800 -0.085 0.000 1.448 101 D HN -0.285 nan 8.370 nan 0.000 0.489 102 V N 2.526 122.233 119.914 -0.345 0.000 2.638 102 V HA 0.386 4.502 4.120 -0.005 0.000 0.306 102 V C -1.264 174.486 176.094 -0.572 0.000 1.052 102 V CA -0.695 61.474 62.300 -0.219 0.000 0.885 102 V CB 1.504 33.239 31.823 -0.146 0.000 0.999 102 V HN 0.417 nan 8.190 nan 0.000 0.424 103 Y N 4.660 124.670 120.300 -0.484 0.000 2.409 103 Y HA 0.775 5.322 4.550 -0.005 0.000 0.343 103 Y C -0.227 175.255 175.900 -0.696 0.000 0.973 103 Y CA -0.810 56.844 58.100 -0.742 0.000 1.064 103 Y CB 1.943 39.575 38.460 -1.380 0.000 1.207 103 Y HN 0.415 nan 8.280 nan 0.000 0.452 104 L N 3.541 124.559 121.223 -0.342 0.000 2.386 104 L HA 0.802 5.138 4.340 -0.005 0.000 0.271 104 L C -1.125 175.615 176.870 -0.218 0.000 0.993 104 L CA -1.107 53.560 54.840 -0.288 0.000 0.819 104 L CB 1.980 43.906 42.059 -0.222 0.000 1.294 104 L HN 0.288 nan 8.230 nan 0.000 0.414 105 V N 0.993 120.783 119.914 -0.207 0.000 2.495 105 V HA 0.732 4.849 4.120 -0.005 0.000 0.298 105 V C -0.089 175.933 176.094 -0.121 0.000 1.031 105 V CA -0.336 61.874 62.300 -0.150 0.000 0.871 105 V CB 1.766 33.493 31.823 -0.160 0.000 0.988 105 V HN 0.864 nan 8.190 nan 0.000 0.432 106 T N 1.779 116.279 114.554 -0.090 0.000 2.812 106 T HA 0.492 4.838 4.350 -0.005 0.000 0.294 106 T C -0.631 174.028 174.700 -0.069 0.000 1.159 106 T CA -0.568 61.473 62.100 -0.098 0.000 1.008 106 T CB 1.184 70.025 68.868 -0.045 0.000 1.289 106 T HN 0.795 nan 8.240 nan 0.000 0.514 107 H N 0.825 119.916 119.070 0.034 0.000 3.001 107 H HA 0.280 4.833 4.556 -0.006 0.000 0.334 107 H C 0.069 175.416 175.328 0.031 0.000 1.034 107 H CA -0.192 55.877 56.048 0.035 0.000 1.420 107 H CB 0.409 30.190 29.762 0.032 0.000 1.405 107 H HN 0.250 nan 8.280 nan 0.000 0.593 108 L N 3.663 124.991 121.223 0.176 0.000 2.313 108 L HA -0.001 4.336 4.340 -0.005 0.000 0.282 108 L C 0.393 177.320 176.870 0.094 0.000 1.092 108 L CA 0.081 54.987 54.840 0.110 0.000 0.831 108 L CB 0.509 42.626 42.059 0.097 0.000 1.159 108 L HN 0.749 nan 8.230 nan 0.000 0.442 109 M N 2.861 122.504 119.600 0.072 0.000 2.556 109 M HA 0.272 4.748 4.480 -0.005 0.000 0.264 109 M C 1.776 178.099 176.300 0.038 0.000 1.163 109 M CA 1.090 56.420 55.300 0.050 0.000 1.186 109 M CB -1.183 31.443 32.600 0.044 0.000 1.321 109 M HN 0.864 nan 8.290 nan 0.000 0.485 110 G N 0.618 109.440 108.800 0.037 0.000 2.412 110 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.252 110 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.252 110 G C 0.375 175.290 174.900 0.026 0.000 1.038 110 G CA 0.688 45.808 45.100 0.033 0.000 0.628 110 G HN 0.881 nan 8.290 nan 0.000 0.531 111 A N 0.284 123.118 122.820 0.023 0.000 2.393 111 A HA 0.698 5.014 4.320 -0.005 0.000 0.306 111 A C -0.401 177.190 177.584 0.011 0.000 1.050 111 A CA 0.395 52.443 52.037 0.019 0.000 0.724 111 A CB 1.359 20.372 19.000 0.022 0.000 1.248 111 A HN 0.849 nan 8.150 nan 0.000 0.424 112 D N 0.823 121.228 120.400 0.008 0.000 2.437 112 D HA 0.374 5.010 4.640 -0.005 0.000 0.259 112 D C 0.805 177.104 176.300 -0.002 0.000 1.118 112 D CA -0.727 53.272 54.000 -0.002 0.000 1.017 112 D CB 0.533 41.329 40.800 -0.007 0.000 1.120 112 D HN 0.236 nan 8.370 nan 0.000 0.541 113 L N 0.466 121.680 121.223 -0.016 0.000 2.265 113 L HA -0.036 4.301 4.340 -0.005 0.000 0.215 113 L C 1.470 178.342 176.870 0.004 0.000 1.117 113 L CA 1.711 56.543 54.840 -0.013 0.000 0.782 113 L CB -1.169 40.867 42.059 -0.037 0.000 0.914 113 L HN 0.580 nan 8.230 nan 0.000 0.441 114 N N -0.598 118.107 118.700 0.008 0.000 2.084 114 N HA -0.194 4.542 4.740 -0.005 0.000 0.190 114 N C 1.158 176.687 175.510 0.033 0.000 1.030 114 N CA 1.143 54.211 53.050 0.031 0.000 0.849 114 N CB 0.001 38.512 38.487 0.039 0.000 1.012 114 N HN 0.446 nan 8.380 nan 0.000 0.423 115 N N 0.693 119.409 118.700 0.026 0.000 2.588 115 N HA -0.116 4.621 4.740 -0.005 0.000 0.190 115 N C 0.886 176.412 175.510 0.026 0.000 1.094 115 N CA 0.675 53.740 53.050 0.026 0.000 0.921 115 N CB 0.068 38.569 38.487 0.023 0.000 0.959 115 N HN 0.391 nan 8.380 nan 0.000 0.448 116 I N -0.344 120.242 120.570 0.026 0.000 2.899 116 I HA -0.016 4.150 4.170 -0.005 0.000 0.257 116 I C 2.065 178.198 176.117 0.026 0.000 1.115 116 I CA 0.453 61.770 61.300 0.029 0.000 1.451 116 I CB -0.974 37.046 38.000 0.033 0.000 1.251 116 I HN -0.187 nan 8.210 nan 0.000 0.456 117 V N 0.798 120.729 119.914 0.028 0.000 2.809 117 V HA -0.134 3.983 4.120 -0.005 0.000 0.256 117 V C 2.305 178.413 176.094 0.023 0.000 1.080 117 V CA 1.315 63.630 62.300 0.026 0.000 1.102 117 V CB -0.876 30.968 31.823 0.036 0.000 0.705 117 V HN 0.336 nan 8.190 nan 0.000 0.475 118 K N 0.328 120.745 120.400 0.029 0.000 2.137 118 K HA -0.017 4.300 4.320 -0.005 0.000 0.202 118 K C 1.661 178.273 176.600 0.020 0.000 1.052 118 K CA 1.508 57.812 56.287 0.029 0.000 0.961 118 K CB -0.031 32.493 32.500 0.040 0.000 0.741 118 K HN 0.696 nan 8.250 nan 0.000 0.452 119 C N 0.351 119.662 119.300 0.018 0.000 2.548 119 C HA 0.438 4.895 4.460 -0.005 0.000 0.297 119 C C -0.031 174.963 174.990 0.007 0.000 1.422 119 C CA -0.838 58.188 59.018 0.014 0.000 1.785 119 C CB -0.992 26.758 27.740 0.017 0.000 2.593 119 C HN 0.173 nan 8.230 nan 0.000 0.545 120 Q N -0.051 119.750 119.800 0.002 0.000 2.648 120 Q HA 0.461 4.797 4.340 -0.005 0.000 0.300 120 Q C -1.551 174.436 176.000 -0.021 0.000 0.954 120 Q CA -0.599 55.196 55.803 -0.013 0.000 0.757 120 Q CB 1.578 30.304 28.738 -0.020 0.000 1.482 120 Q HN 0.099 nan 8.270 nan 0.000 0.437 121 K N 1.599 121.976 120.400 -0.039 0.000 2.592 121 K HA 0.397 4.714 4.320 -0.005 0.000 0.212 121 K C -1.530 175.025 176.600 -0.076 0.000 1.013 121 K CA -0.117 56.145 56.287 -0.041 0.000 1.034 121 K CB 0.025 32.507 32.500 -0.031 0.000 1.292 121 K HN 0.476 nan 8.250 nan 0.000 0.521 122 L N 2.257 123.434 121.223 -0.077 0.000 2.461 122 L HA 0.238 4.575 4.340 -0.005 0.000 0.272 122 L C 1.053 177.862 176.870 -0.102 0.000 1.197 122 L CA -0.030 54.721 54.840 -0.147 0.000 0.836 122 L CB 0.627 42.660 42.059 -0.043 0.000 1.105 122 L HN 0.678 nan 8.230 nan 0.000 0.477 123 T N -2.796 111.659 114.554 -0.166 0.000 2.862 123 T HA 0.131 4.478 4.350 -0.005 0.000 0.276 123 T C 0.625 175.428 174.700 0.172 0.000 0.974 123 T CA -0.569 61.552 62.100 0.036 0.000 0.966 123 T CB 1.317 70.238 68.868 0.089 0.000 1.072 123 T HN 0.664 nan 8.240 nan 0.000 0.538 124 D N -0.226 120.273 120.400 0.165 0.000 2.117 124 D HA -0.150 4.487 4.640 -0.005 0.000 0.197 124 D C 1.652 178.066 176.300 0.190 0.000 0.987 124 D CA 1.492 55.602 54.000 0.183 0.000 0.829 124 D CB -0.262 40.633 40.800 0.158 0.000 0.961 124 D HN 0.781 nan 8.370 nan 0.000 0.460 125 D N -1.586 118.931 120.400 0.196 0.000 2.144 125 D HA -0.188 4.449 4.640 -0.005 0.000 0.199 125 D C 1.618 178.029 176.300 0.186 0.000 0.984 125 D CA 1.256 55.355 54.000 0.166 0.000 0.834 125 D CB -0.044 40.826 40.800 0.117 0.000 0.955 125 D HN 0.344 nan 8.370 nan 0.000 0.465 126 H N -0.743 118.407 119.070 0.133 0.000 2.353 126 H HA -0.066 4.486 4.556 -0.006 0.000 0.300 126 H C 2.305 177.718 175.328 0.141 0.000 1.090 126 H CA 1.743 57.884 56.048 0.155 0.000 1.327 126 H CB -0.668 29.165 29.762 0.118 0.000 1.383 126 H HN 0.226 nan 8.280 nan 0.000 0.508 127 V N -0.708 119.364 119.914 0.262 0.000 2.515 127 V HA -0.225 3.892 4.120 -0.005 0.000 0.250 127 V C 1.784 178.015 176.094 0.229 0.000 1.058 127 V CA 1.615 64.047 62.300 0.219 0.000 1.064 127 V CB -0.438 31.515 31.823 0.217 0.000 0.675 127 V HN 0.345 nan 8.190 nan 0.000 0.461 128 Q N -0.712 119.174 119.800 0.143 0.000 2.084 128 Q HA -0.094 4.243 4.340 -0.005 0.000 0.202 128 Q C 2.060 178.065 176.000 0.009 0.000 0.978 128 Q CA 2.097 57.916 55.803 0.027 0.000 0.844 128 Q CB -0.314 28.332 28.738 -0.154 0.000 0.898 128 Q HN 0.731 nan 8.270 nan 0.000 0.426 129 F N 0.764 120.506 119.950 -0.347 0.000 2.128 129 F HA -0.162 4.362 4.527 -0.005 0.000 0.295 129 F C 1.667 177.365 175.800 -0.170 0.000 1.100 129 F CA 0.850 58.521 58.000 -0.548 0.000 1.260 129 F CB -0.304 38.464 39.000 -0.387 0.000 1.009 129 F HN 0.004 nan 8.300 nan 0.000 0.476 130 L N 0.380 121.503 121.223 -0.167 0.000 2.017 130 L HA -0.229 4.108 4.340 -0.005 0.000 0.208 130 L C 2.522 179.308 176.870 -0.141 0.000 1.073 130 L CA 1.407 56.116 54.840 -0.219 0.000 0.745 130 L CB -1.544 40.477 42.059 -0.063 0.000 0.894 130 L HN 0.134 nan 8.230 nan 0.000 0.432 131 I N -1.577 119.008 120.570 0.026 0.000 2.252 131 I HA -0.313 3.854 4.170 -0.005 0.000 0.245 131 I C 2.547 178.614 176.117 -0.085 0.000 1.102 131 I CA 1.141 62.483 61.300 0.070 0.000 1.385 131 I CB -1.309 36.865 38.000 0.290 0.000 1.064 131 I HN 0.279 nan 8.210 nan 0.000 0.414 132 Y N 2.139 122.296 120.300 -0.237 0.000 2.165 132 Y HA -0.289 4.257 4.550 -0.005 0.000 0.286 132 Y C 2.710 178.388 175.900 -0.371 0.000 1.155 132 Y CA 1.939 59.692 58.100 -0.578 0.000 1.164 132 Y CB -0.327 37.871 38.460 -0.436 0.000 0.978 132 Y HN 0.238 nan 8.280 nan 0.000 0.513 133 Q N -0.119 119.463 119.800 -0.364 0.000 2.119 133 Q HA -0.138 4.199 4.340 -0.005 0.000 0.201 133 Q C 2.315 178.111 176.000 -0.340 0.000 0.972 133 Q CA 1.858 57.430 55.803 -0.385 0.000 0.847 133 Q CB -0.150 28.337 28.738 -0.417 0.000 0.903 133 Q HN 0.578 nan 8.270 nan 0.000 0.433 134 I N 0.464 120.860 120.570 -0.289 0.000 2.163 134 I HA -0.325 3.842 4.170 -0.005 0.000 0.243 134 I C 2.069 178.012 176.117 -0.290 0.000 1.085 134 I CA 1.255 62.409 61.300 -0.244 0.000 1.347 134 I CB -0.219 37.671 38.000 -0.183 0.000 1.044 134 I HN 0.202 nan 8.210 nan 0.000 0.408 135 L N -0.122 120.889 121.223 -0.354 0.000 2.072 135 L HA -0.134 4.203 4.340 -0.005 0.000 0.205 135 L C 2.737 179.376 176.870 -0.385 0.000 1.079 135 L CA 0.983 55.609 54.840 -0.357 0.000 0.752 135 L CB -0.503 41.320 42.059 -0.393 0.000 0.906 135 L HN 0.141 nan 8.230 nan 0.000 0.436 136 R N 0.257 120.447 120.500 -0.517 0.000 2.096 136 R HA -0.181 4.155 4.340 -0.005 0.000 0.240 136 R C 2.234 178.374 176.300 -0.266 0.000 1.139 136 R CA 1.805 57.686 56.100 -0.366 0.000 0.952 136 R CB -0.581 29.451 30.300 -0.446 0.000 0.854 136 R HN 0.402 nan 8.270 nan 0.000 0.436 137 G N 0.690 109.297 108.800 -0.321 0.000 2.404 137 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.215 137 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.215 137 G C 1.261 175.921 174.900 -0.401 0.000 1.174 137 G CA 0.520 45.325 45.100 -0.492 0.000 0.780 137 G HN 0.269 nan 8.290 nan 0.000 0.537 138 L N 0.936 121.951 121.223 -0.346 0.000 2.079 138 L HA 0.007 4.343 4.340 -0.005 0.000 0.210 138 L C 2.667 179.276 176.870 -0.435 0.000 1.081 138 L CA 2.113 56.694 54.840 -0.432 0.000 0.752 138 L CB -0.483 41.310 42.059 -0.444 0.000 0.896 138 L HN 0.247 nan 8.230 nan 0.000 0.433 139 K N -1.719 118.515 120.400 -0.277 0.000 2.063 139 K HA -0.280 4.036 4.320 -0.005 0.000 0.208 139 K C 2.302 178.853 176.600 -0.083 0.000 1.048 139 K CA 2.035 58.240 56.287 -0.137 0.000 0.928 139 K CB -0.412 32.046 32.500 -0.071 0.000 0.713 139 K HN 0.448 nan 8.250 nan 0.000 0.442 140 Y N 1.053 121.189 120.300 -0.275 0.000 2.220 140 Y HA -0.123 4.424 4.550 -0.005 0.000 0.291 140 Y C 1.875 177.660 175.900 -0.190 0.000 1.129 140 Y CA 1.440 59.401 58.100 -0.232 0.000 1.161 140 Y CB -0.067 38.130 38.460 -0.438 0.000 0.997 140 Y HN -0.020 nan 8.280 nan 0.000 0.522 141 I N -0.152 120.338 120.570 -0.133 0.000 2.179 141 I HA -0.385 3.781 4.170 -0.005 0.000 0.242 141 I C 2.237 178.330 176.117 -0.040 0.000 1.088 141 I CA 1.965 63.172 61.300 -0.156 0.000 1.357 141 I CB -0.623 37.283 38.000 -0.157 0.000 1.051 141 I HN 0.360 nan 8.210 nan 0.000 0.409 142 H N -0.264 118.745 119.070 -0.103 0.000 2.421 142 H HA -0.127 4.426 4.556 -0.005 0.000 0.298 142 H C 2.367 177.648 175.328 -0.078 0.000 1.087 142 H CA 1.247 57.256 56.048 -0.065 0.000 1.330 142 H CB 0.040 29.782 29.762 -0.033 0.000 1.388 142 H HN 0.377 nan 8.280 nan 0.000 0.526 143 S N 0.278 115.980 115.700 0.003 0.000 2.607 143 S HA 0.113 4.580 4.470 -0.005 0.000 0.224 143 S C 1.836 176.389 174.600 -0.078 0.000 0.969 143 S CA 0.341 58.516 58.200 -0.041 0.000 0.927 143 S CB 0.262 63.423 63.200 -0.066 0.000 0.772 143 S HN 0.405 nan 8.310 nan 0.000 0.533 144 A N 0.778 123.535 122.820 -0.104 0.000 2.308 144 A HA 0.360 4.677 4.320 -0.005 0.000 0.217 144 A C 0.866 178.462 177.584 0.019 0.000 1.216 144 A CA 0.487 52.491 52.037 -0.056 0.000 0.864 144 A CB -0.361 18.553 19.000 -0.143 0.000 0.902 144 A HN 0.485 nan 8.150 nan 0.000 0.499 145 D N -1.727 118.679 120.400 0.010 0.000 3.068 145 D HA -0.130 4.506 4.640 -0.005 0.000 0.218 145 D C -0.412 175.907 176.300 0.032 0.000 1.145 145 D CA 0.760 54.770 54.000 0.016 0.000 0.896 145 D CB -1.661 39.151 40.800 0.019 0.000 1.105 145 D HN 0.500 nan 8.370 nan 0.000 0.423 146 I N 0.872 121.463 120.570 0.035 0.000 2.359 146 I HA 0.388 4.555 4.170 -0.005 0.000 0.294 146 I C 0.831 177.016 176.117 0.114 0.000 0.987 146 I CA -0.850 60.481 61.300 0.053 0.000 1.225 146 I CB 1.377 39.366 38.000 -0.019 0.000 1.366 146 I HN -0.071 nan 8.210 nan 0.000 0.466 147 I N 4.608 125.242 120.570 0.107 0.000 2.437 147 I HA 0.172 4.339 4.170 -0.005 0.000 0.298 147 I C 0.915 177.164 176.117 0.220 0.000 0.984 147 I CA -0.221 61.172 61.300 0.156 0.000 1.214 147 I CB 1.714 39.783 38.000 0.115 0.000 1.365 147 I HN 0.669 nan 8.210 nan 0.000 0.469 148 H N 4.986 124.171 119.070 0.190 0.000 2.344 148 H HA 0.168 4.721 4.556 -0.006 0.000 0.307 148 H C 1.528 176.932 175.328 0.126 0.000 1.057 148 H CA 1.233 57.385 56.048 0.174 0.000 1.373 148 H CB 0.382 30.242 29.762 0.164 0.000 1.421 148 H HN 0.612 nan 8.280 nan 0.000 0.532 149 R N -1.193 119.523 120.500 0.360 0.000 3.603 149 R HA -0.171 4.166 4.340 -0.005 0.000 0.479 149 R C -0.826 175.611 176.300 0.229 0.000 0.745 149 R CA 1.188 57.412 56.100 0.207 0.000 1.476 149 R CB -1.412 28.968 30.300 0.133 0.000 2.147 149 R HN 0.487 nan 8.270 nan 0.000 0.447 150 D N 0.423 121.094 120.400 0.452 0.000 2.952 150 D HA 0.250 4.887 4.640 -0.005 0.000 0.373 150 D C -0.688 175.731 176.300 0.198 0.000 1.360 150 D CA -0.190 53.978 54.000 0.279 0.000 0.788 150 D CB 0.301 41.205 40.800 0.173 0.000 1.192 150 D HN 0.152 nan 8.370 nan 0.000 0.462 151 L N 1.989 123.211 121.223 -0.002 0.000 2.410 151 L HA 0.251 4.588 4.340 -0.005 0.000 0.273 151 L C 0.426 177.188 176.870 -0.181 0.000 1.144 151 L CA 0.482 55.176 54.840 -0.242 0.000 0.863 151 L CB 0.290 42.194 42.059 -0.258 0.000 1.140 151 L HN 0.136 nan 8.230 nan 0.000 0.463 152 K N 2.345 122.572 120.400 -0.288 0.000 2.597 152 K HA 0.415 4.732 4.320 -0.005 0.000 0.282 152 K C -2.714 173.649 176.600 -0.396 0.000 0.975 152 K CA -1.584 54.351 56.287 -0.585 0.000 0.867 152 K CB 1.192 33.382 32.500 -0.515 0.000 1.465 152 K HN -0.105 nan 8.250 nan 0.000 0.417 153 P HA -0.305 nan 4.420 nan 0.000 0.218 153 P C 0.933 178.166 177.300 -0.112 0.000 1.152 153 P CA 2.137 65.126 63.100 -0.185 0.000 0.857 153 P CB 0.041 31.685 31.700 -0.094 0.000 0.787 154 S N -2.309 113.329 115.700 -0.103 0.000 2.496 154 S HA -0.015 4.451 4.470 -0.005 0.000 0.224 154 S C 1.285 175.858 174.600 -0.045 0.000 0.996 154 S CA 0.580 58.749 58.200 -0.051 0.000 0.927 154 S CB -1.114 62.068 63.200 -0.029 0.000 0.774 154 S HN 0.273 nan 8.310 nan 0.000 0.524 155 N N 0.987 119.652 118.700 -0.059 0.000 2.322 155 N HA 0.326 5.062 4.740 -0.005 0.000 0.216 155 N C -1.022 174.467 175.510 -0.035 0.000 1.144 155 N CA -0.022 53.014 53.050 -0.024 0.000 0.830 155 N CB 0.123 38.631 38.487 0.035 0.000 1.034 155 N HN 0.356 nan 8.380 nan 0.000 0.484 156 L N 0.988 122.177 121.223 -0.056 0.000 2.372 156 L HA 0.582 4.918 4.340 -0.005 0.000 0.273 156 L C -0.445 176.402 176.870 -0.038 0.000 0.989 156 L CA -0.921 53.884 54.840 -0.058 0.000 0.841 156 L CB 1.640 43.646 42.059 -0.089 0.000 1.225 156 L HN -0.056 nan 8.230 nan 0.000 0.414 157 A N 3.852 126.658 122.820 -0.023 0.000 2.328 157 A HA 0.695 5.012 4.320 -0.005 0.000 0.284 157 A C -0.317 177.251 177.584 -0.025 0.000 1.160 157 A CA -0.334 51.695 52.037 -0.013 0.000 0.818 157 A CB 0.846 19.850 19.000 0.006 0.000 1.087 157 A HN 0.434 nan 8.150 nan 0.000 0.504 158 V N 4.873 124.777 119.914 -0.017 0.000 2.409 158 V HA 0.229 4.345 4.120 -0.005 0.000 0.290 158 V C -0.091 176.005 176.094 0.004 0.000 1.017 158 V CA -1.005 61.283 62.300 -0.021 0.000 0.841 158 V CB 1.180 32.994 31.823 -0.016 0.000 1.003 158 V HN 1.080 nan 8.190 nan 0.000 0.426 159 N N 3.894 122.597 118.700 0.006 0.000 2.347 159 N HA 0.093 4.830 4.740 -0.005 0.000 0.253 159 N C 1.055 176.589 175.510 0.041 0.000 1.274 159 N CA -0.140 52.923 53.050 0.021 0.000 0.941 159 N CB 0.435 38.930 38.487 0.014 0.000 1.200 159 N HN 0.738 nan 8.380 nan 0.000 0.514 160 E N -1.895 118.332 120.200 0.044 0.000 2.265 160 E HA -0.222 4.124 4.350 -0.005 0.000 0.196 160 E C -0.094 176.549 176.600 0.071 0.000 0.996 160 E CA 1.129 57.562 56.400 0.054 0.000 0.832 160 E CB -0.251 29.476 29.700 0.046 0.000 0.756 160 E HN 0.570 nan 8.360 nan 0.000 0.491 161 D N -0.142 120.303 120.400 0.074 0.000 2.328 161 D HA 0.064 4.701 4.640 -0.005 0.000 0.226 161 D C -0.108 176.299 176.300 0.178 0.000 1.066 161 D CA -0.137 53.924 54.000 0.101 0.000 0.861 161 D CB -0.207 40.644 40.800 0.085 0.000 0.912 161 D HN 0.224 nan 8.370 nan 0.000 0.521 162 C N 0.524 119.915 119.300 0.151 0.000 4.326 162 C HA -0.198 4.259 4.460 -0.005 0.000 0.284 162 C C 0.495 175.513 174.990 0.046 0.000 1.419 162 C CA -0.069 59.045 59.018 0.160 0.000 1.920 162 C CB -2.301 25.616 27.740 0.295 0.000 1.306 162 C HN 0.395 nan 8.230 nan 0.000 0.786 163 E N -0.307 119.928 120.200 0.058 0.000 2.354 163 E HA 0.496 4.843 4.350 -0.005 0.000 0.269 163 E C -0.081 176.449 176.600 -0.117 0.000 1.036 163 E CA -0.019 56.352 56.400 -0.049 0.000 0.876 163 E CB 0.918 30.636 29.700 0.030 0.000 1.009 163 E HN 0.573 nan 8.360 nan 0.000 0.416 164 L N 2.475 123.590 121.223 -0.181 0.000 2.386 164 L HA 0.477 4.813 4.340 -0.005 0.000 0.271 164 L C -1.272 175.540 176.870 -0.098 0.000 0.993 164 L CA -0.583 54.166 54.840 -0.151 0.000 0.819 164 L CB 1.125 43.051 42.059 -0.221 0.000 1.294 164 L HN 0.389 nan 8.230 nan 0.000 0.414 165 K N 5.338 125.705 120.400 -0.055 0.000 2.371 165 K HA 0.521 4.837 4.320 -0.005 0.000 0.251 165 K C -1.125 175.473 176.600 -0.003 0.000 0.934 165 K CA -0.712 55.565 56.287 -0.016 0.000 0.798 165 K CB 2.623 35.138 32.500 0.026 0.000 1.204 165 K HN 0.529 nan 8.250 nan 0.000 0.427 166 I N 3.880 124.461 120.570 0.020 0.000 2.471 166 I HA 0.047 4.214 4.170 -0.005 0.000 0.286 166 I C -0.502 175.731 176.117 0.193 0.000 1.079 166 I CA -0.471 60.870 61.300 0.068 0.000 1.398 166 I CB 0.355 38.389 38.000 0.056 0.000 1.403 166 I HN 0.173 nan 8.210 nan 0.000 0.530 167 L N 5.822 127.135 121.223 0.148 0.000 2.334 167 L HA 0.430 4.766 4.340 -0.005 0.000 0.272 167 L C 0.464 177.360 176.870 0.044 0.000 1.020 167 L CA -0.089 54.797 54.840 0.076 0.000 0.812 167 L CB 0.971 43.036 42.059 0.011 0.000 1.264 167 L HN 0.613 nan 8.230 nan 0.000 0.439 168 D N -0.206 119.983 120.400 -0.352 0.000 2.981 168 D HA -0.216 4.421 4.640 -0.005 0.000 0.203 168 D C -0.076 175.795 176.300 -0.716 0.000 1.049 168 D CA 0.772 54.493 54.000 -0.466 0.000 1.003 168 D CB -1.531 39.157 40.800 -0.187 0.000 1.085 168 D HN 0.582 nan 8.370 nan 0.000 0.432 169 Y N 0.005 120.087 120.300 -0.364 0.000 2.788 169 Y HA 0.313 4.860 4.550 -0.006 0.000 0.341 169 Y C 1.683 177.370 175.900 -0.354 0.000 1.258 169 Y CA -0.043 57.643 58.100 -0.690 0.000 1.503 169 Y CB -0.001 38.342 38.460 -0.196 0.000 1.325 169 Y HN 0.184 nan 8.280 nan 0.000 0.614 186 R N 1.439 121.901 120.500 -0.063 0.000 2.249 186 R HA -0.117 4.219 4.340 -0.005 0.000 0.230 186 R C 0.966 177.354 176.300 0.147 0.000 1.121 186 R CA 1.282 57.365 56.100 -0.027 0.000 0.997 186 R CB -0.227 30.027 30.300 -0.077 0.000 0.867 186 R HN 0.560 nan 8.270 nan 0.000 0.465 187 W N 0.693 121.989 121.300 -0.006 0.000 2.392 187 W HA -0.081 4.575 4.660 -0.006 0.000 0.279 187 W C 0.946 177.247 176.519 -0.364 0.000 1.225 187 W CA 0.477 57.683 57.345 -0.231 0.000 1.233 187 W CB -0.623 28.568 29.460 -0.448 0.000 1.122 187 W HN 0.179 nan 8.180 nan 0.000 0.561 188 Y N -1.055 119.468 120.300 0.372 0.000 2.481 188 Y HA 0.277 4.824 4.550 -0.005 0.000 0.247 188 Y C 1.206 177.307 175.900 0.335 0.000 1.151 188 Y CA -0.572 57.725 58.100 0.329 0.000 1.238 188 Y CB -0.264 38.330 38.460 0.223 0.000 1.179 188 Y HN -0.474 nan 8.280 nan 0.000 0.524 189 R N 1.937 122.618 120.500 0.301 0.000 2.347 189 R HA 0.391 4.728 4.340 -0.005 0.000 0.304 189 R C 0.308 176.562 176.300 -0.076 0.000 1.072 189 R CA -0.170 55.994 56.100 0.106 0.000 0.980 189 R CB 0.697 30.976 30.300 -0.035 0.000 0.986 189 R HN 0.226 nan 8.270 nan 0.000 0.448 190 A N 6.497 129.166 122.820 -0.251 0.000 2.561 190 A HA 0.073 4.390 4.320 -0.005 0.000 0.234 190 A C -0.993 176.159 177.584 -0.720 0.000 1.055 190 A CA -0.856 50.676 52.037 -0.841 0.000 0.756 190 A CB 0.012 18.703 19.000 -0.516 0.000 0.986 190 A HN 0.508 nan 8.150 nan 0.000 0.505 191 P HA -0.258 nan 4.420 nan 0.000 0.216 191 P C 1.122 178.263 177.300 -0.265 0.000 1.150 191 P CA 1.787 64.580 63.100 -0.511 0.000 0.843 191 P CB -0.009 31.376 31.700 -0.525 0.000 0.787 192 E N 0.609 120.631 120.200 -0.297 0.000 2.118 192 E HA -0.167 4.180 4.350 -0.005 0.000 0.195 192 E C 2.189 178.802 176.600 0.022 0.000 0.992 192 E CA 1.065 57.419 56.400 -0.078 0.000 0.804 192 E CB -1.320 28.127 29.700 -0.423 0.000 0.741 192 E HN 0.300 nan 8.360 nan 0.000 0.458 193 I N 0.491 120.946 120.570 -0.191 0.000 2.226 193 I HA -0.252 3.915 4.170 -0.005 0.000 0.245 193 I C 2.739 178.839 176.117 -0.028 0.000 1.100 193 I CA 1.275 62.487 61.300 -0.148 0.000 1.374 193 I CB -0.224 37.595 38.000 -0.302 0.000 1.057 193 I HN 0.064 nan 8.210 nan 0.000 0.413 194 M N -0.157 119.388 119.600 -0.091 0.000 2.296 194 M HA -0.127 4.350 4.480 -0.005 0.000 0.265 194 M C 1.517 177.846 176.300 0.048 0.000 1.064 194 M CA 1.412 56.672 55.300 -0.066 0.000 1.109 194 M CB -0.052 32.452 32.600 -0.159 0.000 1.396 194 M HN 0.067 nan 8.290 nan 0.000 0.430 195 L N -0.043 121.227 121.223 0.079 0.000 2.650 195 L HA 0.065 4.401 4.340 -0.005 0.000 0.235 195 L C 1.085 178.020 176.870 0.109 0.000 1.149 195 L CA 0.850 55.750 54.840 0.101 0.000 0.887 195 L CB -2.004 40.167 42.059 0.188 0.000 1.021 195 L HN 0.562 nan 8.230 nan 0.000 0.441 196 N N -1.781 117.006 118.700 0.144 0.000 3.841 196 N HA -0.343 4.393 4.740 -0.005 0.000 0.224 196 N C -0.444 175.251 175.510 0.308 0.000 0.190 196 N CA 1.556 54.709 53.050 0.171 0.000 3.178 196 N CB -0.811 37.730 38.487 0.089 0.000 1.264 196 N HN 0.200 nan 8.380 nan 0.000 0.308 197 W N 1.248 122.573 121.300 0.041 0.000 3.080 197 W HA -0.211 4.449 4.660 0.000 0.000 0.452 197 W C -0.198 176.312 176.519 -0.016 0.000 1.856 197 W CA 0.829 58.186 57.345 0.021 0.000 0.459 197 W CB -1.142 28.347 29.460 0.049 0.000 2.859 197 W HN 0.369 nan 8.180 nan 0.000 0.417 198 M N 8.305 128.026 119.600 0.202 0.000 2.628 198 M HA 0.104 4.581 4.480 -0.005 0.000 0.326 198 M C 0.812 176.949 176.300 -0.272 0.000 1.613 198 M CA 1.016 56.309 55.300 -0.012 0.000 1.387 198 M CB -0.423 32.131 32.600 -0.078 0.000 1.761 198 M HN 0.496 nan 8.290 nan 0.000 0.459 199 H N 1.983 120.983 119.070 -0.116 0.000 4.084 199 H HA -0.258 4.295 4.556 -0.005 0.000 0.256 199 H C -2.227 172.912 175.328 -0.315 0.000 0.603 199 H CA 1.095 56.892 56.048 -0.418 0.000 0.723 199 H CB -1.432 28.181 29.762 -0.250 0.000 1.176 199 H HN 0.732 nan 8.280 nan 0.000 0.296 200 Y N 0.207 120.578 120.300 0.118 0.000 2.896 200 Y HA 0.637 5.183 4.550 -0.006 0.000 0.317 200 Y C -0.141 175.742 175.900 -0.030 0.000 1.444 200 Y CA -0.870 57.201 58.100 -0.048 0.000 1.084 200 Y CB 0.937 39.311 38.460 -0.143 0.000 1.382 200 Y HN 1.077 nan 8.280 nan 0.000 0.471 201 N N -0.739 118.080 118.700 0.199 0.000 2.701 201 N HA 0.192 4.929 4.740 -0.005 0.000 0.290 201 N C -0.142 175.371 175.510 0.004 0.000 1.338 201 N CA -0.724 52.367 53.050 0.069 0.000 0.799 201 N CB 1.490 39.975 38.487 -0.003 0.000 1.491 201 N HN 0.927 nan 8.380 nan 0.000 0.540 202 Q N -0.552 119.169 119.800 -0.132 0.000 2.197 202 Q HA -0.146 4.190 4.340 -0.005 0.000 0.207 202 Q C 1.370 177.284 176.000 -0.143 0.000 0.984 202 Q CA 2.510 58.084 55.803 -0.381 0.000 0.869 202 Q CB -0.535 27.736 28.738 -0.778 0.000 0.906 202 Q HN 0.886 nan 8.270 nan 0.000 0.426 203 T N -1.341 113.193 114.554 -0.034 0.000 3.051 203 T HA -0.066 4.281 4.350 -0.005 0.000 0.269 203 T C 1.952 176.707 174.700 0.091 0.000 1.127 203 T CA 0.920 63.058 62.100 0.063 0.000 1.107 203 T CB -0.669 68.229 68.868 0.050 0.000 0.898 203 T HN 0.293 nan 8.240 nan 0.000 0.517 204 V N 0.179 120.107 119.914 0.023 0.000 2.568 204 V HA -0.180 3.937 4.120 -0.005 0.000 0.253 204 V C 2.003 178.176 176.094 0.132 0.000 1.072 204 V CA 1.984 64.284 62.300 -0.001 0.000 1.084 204 V CB -0.767 30.948 31.823 -0.180 0.000 0.676 204 V HN 0.263 nan 8.190 nan 0.000 0.469 205 D N 0.500 121.003 120.400 0.173 0.000 2.162 205 D HA 0.014 4.651 4.640 -0.005 0.000 0.203 205 D C 2.215 178.621 176.300 0.176 0.000 0.967 205 D CA 1.221 55.341 54.000 0.201 0.000 0.840 205 D CB -0.084 40.888 40.800 0.286 0.000 0.972 205 D HN 0.419 nan 8.370 nan 0.000 0.482 206 I N 0.536 121.222 120.570 0.193 0.000 2.361 206 I HA -0.213 3.954 4.170 -0.005 0.000 0.251 206 I C 2.306 178.519 176.117 0.160 0.000 1.133 206 I CA 0.673 62.058 61.300 0.142 0.000 1.413 206 I CB -0.804 37.277 38.000 0.135 0.000 1.073 206 I HN 0.275 nan 8.210 nan 0.000 0.424 207 W N 2.207 123.540 121.300 0.055 0.000 2.355 207 W HA -0.207 4.451 4.660 -0.004 0.000 0.309 207 W C 2.528 179.114 176.519 0.113 0.000 1.206 207 W CA 1.756 59.144 57.345 0.073 0.000 1.284 207 W CB -0.293 29.192 29.460 0.040 0.000 1.145 207 W HN 0.094 nan 8.180 nan 0.000 0.502 208 S N 0.916 116.807 115.700 0.318 0.000 2.370 208 S HA -0.202 4.265 4.470 -0.005 0.000 0.226 208 S C 1.847 176.524 174.600 0.129 0.000 1.033 208 S CA 1.764 60.125 58.200 0.269 0.000 1.011 208 S CB -0.850 62.478 63.200 0.215 0.000 0.852 208 S HN 0.131 nan 8.310 nan 0.000 0.457 209 V N 1.713 121.658 119.914 0.053 0.000 2.407 209 V HA -0.132 3.985 4.120 -0.005 0.000 0.248 209 V C 2.612 178.692 176.094 -0.024 0.000 1.055 209 V CA 1.884 64.184 62.300 0.001 0.000 1.049 209 V CB -1.465 30.349 31.823 -0.015 0.000 0.662 209 V HN 0.600 nan 8.190 nan 0.000 0.455 210 G N -1.338 107.412 108.800 -0.082 0.000 2.408 210 G HA2 -0.233 3.723 3.960 -0.005 0.000 0.217 210 G HA3 -0.233 3.723 3.960 -0.005 0.000 0.217 210 G C 1.683 176.480 174.900 -0.172 0.000 1.150 210 G CA 1.231 46.229 45.100 -0.170 0.000 0.776 210 G HN 0.546 nan 8.290 nan 0.000 0.542 211 C N 0.252 119.482 119.300 -0.116 0.000 2.440 211 C HA 0.130 4.587 4.460 -0.005 0.000 0.278 211 C C 2.800 177.855 174.990 0.108 0.000 1.295 211 C CA 0.206 59.216 59.018 -0.013 0.000 1.738 211 C CB -0.900 26.924 27.740 0.142 0.000 1.987 211 C HN 0.464 nan 8.230 nan 0.000 0.492 212 I N 0.448 121.112 120.570 0.158 0.000 2.179 212 I HA -0.281 3.886 4.170 -0.005 0.000 0.242 212 I C 2.668 178.812 176.117 0.045 0.000 1.088 212 I CA 1.685 63.062 61.300 0.127 0.000 1.357 212 I CB -0.462 37.554 38.000 0.027 0.000 1.051 212 I HN 0.351 nan 8.210 nan 0.000 0.409 213 M N 0.858 120.455 119.600 -0.006 0.000 2.082 213 M HA -0.297 4.179 4.480 -0.005 0.000 0.258 213 M C 2.509 178.764 176.300 -0.076 0.000 1.071 213 M CA 2.534 57.811 55.300 -0.039 0.000 1.103 213 M CB -0.247 32.303 32.600 -0.084 0.000 1.307 213 M HN 0.286 nan 8.290 nan 0.000 0.409 214 A N -0.082 122.658 122.820 -0.134 0.000 1.915 214 A HA -0.333 3.984 4.320 -0.005 0.000 0.220 214 A C 1.964 179.568 177.584 0.033 0.000 1.198 214 A CA 2.497 54.494 52.037 -0.067 0.000 0.647 214 A CB -1.273 17.701 19.000 -0.043 0.000 0.825 214 A HN 0.776 nan 8.150 nan 0.000 0.456 215 E N -0.542 119.662 120.200 0.006 0.000 2.150 215 E HA -0.102 4.245 4.350 -0.005 0.000 0.193 215 E C 1.914 178.530 176.600 0.027 0.000 0.985 215 E CA 0.752 57.160 56.400 0.014 0.000 0.814 215 E CB -0.165 29.570 29.700 0.059 0.000 0.752 215 E HN 0.668 nan 8.360 nan 0.000 0.466 216 L N 0.351 121.593 121.223 0.032 0.000 2.109 216 L HA -0.130 4.207 4.340 -0.005 0.000 0.207 216 L C 2.383 179.277 176.870 0.039 0.000 1.086 216 L CA 0.665 55.528 54.840 0.039 0.000 0.760 216 L CB -0.179 41.910 42.059 0.051 0.000 0.910 216 L HN 0.270 nan 8.230 nan 0.000 0.437 217 L N -0.753 120.492 121.223 0.037 0.000 2.179 217 L HA -0.100 4.237 4.340 -0.005 0.000 0.208 217 L C 2.432 179.334 176.870 0.053 0.000 1.096 217 L CA 1.570 56.440 54.840 0.049 0.000 0.779 217 L CB -0.316 41.763 42.059 0.035 0.000 0.922 217 L HN 0.403 nan 8.230 nan 0.000 0.443 218 T N -5.604 108.977 114.554 0.046 0.000 2.971 218 T HA 0.240 4.586 4.350 -0.005 0.000 0.252 218 T C 1.508 176.196 174.700 -0.020 0.000 1.022 218 T CA 0.483 62.591 62.100 0.014 0.000 0.980 218 T CB 0.830 69.693 68.868 -0.010 0.000 1.044 218 T HN 0.329 nan 8.240 nan 0.000 0.501 219 G N 2.371 111.163 108.800 -0.013 0.000 2.189 219 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.267 219 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.267 219 G C 0.098 174.972 174.900 -0.043 0.000 0.975 219 G CA 0.162 45.250 45.100 -0.021 0.000 0.644 219 G HN 0.733 nan 8.290 nan 0.000 0.537 220 R N 0.436 120.894 120.500 -0.070 0.000 2.562 220 R HA 0.497 4.834 4.340 -0.005 0.000 0.298 220 R C -0.291 175.916 176.300 -0.154 0.000 0.961 220 R CA -0.542 55.485 56.100 -0.121 0.000 0.881 220 R CB 1.044 31.250 30.300 -0.158 0.000 1.159 220 R HN 0.124 nan 8.270 nan 0.000 0.450 221 T N 3.667 118.096 114.554 -0.208 0.000 2.822 221 T HA -0.042 4.304 4.350 -0.005 0.000 0.288 221 T C 1.716 176.179 174.700 -0.394 0.000 0.991 221 T CA 0.055 61.964 62.100 -0.318 0.000 1.176 221 T CB 0.492 69.021 68.868 -0.565 0.000 0.951 221 T HN 0.413 nan 8.240 nan 0.000 0.526 222 L N 2.578 123.541 121.223 -0.433 0.000 1.989 222 L HA 0.027 4.363 4.340 -0.005 0.000 0.211 222 L C 0.279 176.622 176.870 -0.878 0.000 1.071 222 L CA 1.829 56.253 54.840 -0.694 0.000 0.749 222 L CB 0.021 41.569 42.059 -0.852 0.000 0.890 222 L HN 0.664 nan 8.230 nan 0.000 0.431 223 F N 0.202 119.987 119.950 -0.274 0.000 2.550 223 F HA 0.300 4.824 4.527 -0.004 0.000 0.348 223 F C -1.970 173.575 175.800 -0.425 0.000 1.219 223 F CA -1.616 56.246 58.000 -0.230 0.000 1.203 223 F CB 0.594 39.553 39.000 -0.067 0.000 1.436 223 F HN -0.021 nan 8.300 nan 0.000 0.541 224 P HA 0.094 nan 4.420 nan 0.000 0.228 224 P C 0.748 177.945 177.300 -0.172 0.000 1.748 224 P CA 0.175 62.749 63.100 -0.876 0.000 0.909 224 P CB -0.011 31.200 31.700 -0.815 0.000 1.882 225 G N 1.136 110.000 108.800 0.107 0.000 2.464 225 G HA2 0.043 4.000 3.960 -0.005 0.000 0.231 225 G HA3 0.043 4.000 3.960 -0.005 0.000 0.231 225 G C 1.166 176.291 174.900 0.375 0.000 1.267 225 G CA 0.162 45.414 45.100 0.254 0.000 0.863 225 G HN 0.337 nan 8.290 nan 0.000 0.559 226 T N -1.540 113.153 114.554 0.232 0.000 3.044 226 T HA 0.211 4.557 4.350 -0.005 0.000 0.255 226 T C 0.484 175.282 174.700 0.163 0.000 1.073 226 T CA 1.012 63.233 62.100 0.202 0.000 1.125 226 T CB -0.046 68.900 68.868 0.131 0.000 0.908 226 T HN 0.756 nan 8.240 nan 0.000 0.480 227 D N -1.589 118.906 120.400 0.159 0.000 2.768 227 D HA 0.225 4.862 4.640 -0.005 0.000 0.327 227 D C 0.365 176.792 176.300 0.211 0.000 1.302 227 D CA -0.914 53.183 54.000 0.161 0.000 0.897 227 D CB 0.047 40.896 40.800 0.081 0.000 1.420 227 D HN 0.033 nan 8.370 nan 0.000 0.494 228 H N -0.827 118.243 119.070 0.000 0.000 2.456 228 H HA 0.035 4.588 4.556 -0.006 0.000 0.296 228 H C 1.385 176.686 175.328 -0.046 0.000 1.079 228 H CA 0.961 57.000 56.048 -0.016 0.000 1.322 228 H CB 0.166 29.908 29.762 -0.033 0.000 1.388 228 H HN 0.264 nan 8.280 nan 0.000 0.538 229 I N 0.480 121.076 120.570 0.044 0.000 2.162 229 I HA -0.222 3.945 4.170 -0.005 0.000 0.238 229 I C 2.444 178.571 176.117 0.017 0.000 1.076 229 I CA 1.208 62.455 61.300 -0.088 0.000 1.353 229 I CB -0.218 37.690 38.000 -0.154 0.000 1.063 229 I HN 0.110 nan 8.210 nan 0.000 0.408 230 D N 0.702 121.140 120.400 0.062 0.000 2.133 230 D HA -0.291 4.346 4.640 -0.005 0.000 0.195 230 D C 2.103 178.462 176.300 0.098 0.000 0.997 230 D CA 1.620 55.678 54.000 0.096 0.000 0.840 230 D CB -0.049 40.812 40.800 0.102 0.000 0.947 230 D HN 0.237 nan 8.370 nan 0.000 0.452 231 Q N -0.673 119.179 119.800 0.087 0.000 2.084 231 Q HA -0.099 4.238 4.340 -0.005 0.000 0.202 231 Q C 2.002 177.999 176.000 -0.006 0.000 0.978 231 Q CA 1.094 56.933 55.803 0.059 0.000 0.844 231 Q CB -0.506 28.255 28.738 0.039 0.000 0.898 231 Q HN 0.282 nan 8.270 nan 0.000 0.426 232 L N 0.673 121.908 121.223 0.020 0.000 2.079 232 L HA -0.179 4.158 4.340 -0.005 0.000 0.210 232 L C 2.045 178.963 176.870 0.081 0.000 1.081 232 L CA 1.805 56.671 54.840 0.043 0.000 0.752 232 L CB -0.791 41.347 42.059 0.131 0.000 0.896 232 L HN 0.223 nan 8.230 nan 0.000 0.433 233 K N -0.568 119.915 120.400 0.137 0.000 2.009 233 K HA -0.153 4.163 4.320 -0.005 0.000 0.210 233 K C 2.116 178.758 176.600 0.071 0.000 1.049 233 K CA 1.241 57.598 56.287 0.116 0.000 0.929 233 K CB -0.648 31.932 32.500 0.133 0.000 0.714 233 K HN 0.313 nan 8.250 nan 0.000 0.440 234 L N 1.007 122.275 121.223 0.074 0.000 2.012 234 L HA -0.181 4.156 4.340 -0.005 0.000 0.210 234 L C 2.614 179.545 176.870 0.101 0.000 1.073 234 L CA 1.176 56.094 54.840 0.131 0.000 0.748 234 L CB -0.582 41.597 42.059 0.199 0.000 0.891 234 L HN 0.160 nan 8.230 nan 0.000 0.431 235 I N -0.111 120.330 120.570 -0.215 0.000 2.163 235 I HA -0.342 3.825 4.170 -0.005 0.000 0.243 235 I C 2.530 178.641 176.117 -0.011 0.000 1.085 235 I CA 1.560 62.611 61.300 -0.414 0.000 1.347 235 I CB -0.288 37.473 38.000 -0.398 0.000 1.044 235 I HN 0.264 nan 8.210 nan 0.000 0.408 236 L N 0.016 121.250 121.223 0.018 0.000 2.056 236 L HA -0.174 4.163 4.340 -0.005 0.000 0.207 236 L C 2.760 179.681 176.870 0.085 0.000 1.078 236 L CA 1.183 56.057 54.840 0.056 0.000 0.749 236 L CB -0.591 41.483 42.059 0.026 0.000 0.901 236 L HN 0.127 nan 8.230 nan 0.000 0.433 237 R N -0.299 120.251 120.500 0.083 0.000 2.140 237 R HA -0.262 4.075 4.340 -0.005 0.000 0.250 237 R C 2.205 178.571 176.300 0.110 0.000 1.150 237 R CA 2.015 58.165 56.100 0.083 0.000 0.966 237 R CB -0.577 29.768 30.300 0.075 0.000 0.869 237 R HN 0.258 nan 8.270 nan 0.000 0.445 238 L N 0.018 121.348 121.223 0.179 0.000 2.084 238 L HA -0.073 4.264 4.340 -0.005 0.000 0.202 238 L C 2.062 179.086 176.870 0.257 0.000 1.074 238 L CA 1.239 56.192 54.840 0.189 0.000 0.757 238 L CB 0.020 42.236 42.059 0.262 0.000 0.918 238 L HN 0.037 nan 8.230 nan 0.000 0.444 239 V N -2.368 117.718 119.914 0.286 0.000 3.590 239 V HA 0.562 4.678 4.120 -0.005 0.000 0.265 239 V C 0.948 177.165 176.094 0.206 0.000 1.239 239 V CA 0.110 62.604 62.300 0.323 0.000 1.117 239 V CB -1.219 30.824 31.823 0.367 0.000 0.818 239 V HN 0.633 nan 8.190 nan 0.000 0.451 240 G N 1.288 110.178 108.800 0.151 0.000 2.719 240 G HA2 -0.024 3.933 3.960 -0.005 0.000 0.686 240 G HA3 -0.024 3.933 3.960 -0.005 0.000 0.686 240 G C -0.227 174.718 174.900 0.075 0.000 1.201 240 G CA -0.300 44.859 45.100 0.098 0.000 0.768 240 G HN 1.388 nan 8.290 nan 0.000 0.629 241 T N 0.893 115.474 114.554 0.045 0.000 2.946 241 T HA 0.470 4.817 4.350 -0.005 0.000 0.311 241 T C -1.627 173.095 174.700 0.037 0.000 1.063 241 T CA -0.216 61.900 62.100 0.027 0.000 1.139 241 T CB 0.739 69.609 68.868 0.003 0.000 0.994 241 T HN 0.545 nan 8.240 nan 0.000 0.547 242 P HA 0.303 nan 4.420 nan 0.000 0.268 242 P C 0.714 178.037 177.300 0.038 0.000 1.205 242 P CA -0.126 63.002 63.100 0.047 0.000 0.771 242 P CB 0.125 31.858 31.700 0.055 0.000 0.858 243 G N 1.586 110.410 108.800 0.040 0.000 2.554 243 G HA2 0.222 4.179 3.960 -0.005 0.000 0.238 243 G HA3 0.222 4.179 3.960 -0.005 0.000 0.238 243 G C 1.233 176.153 174.900 0.033 0.000 1.259 243 G CA 0.082 45.202 45.100 0.033 0.000 0.843 243 G HN 0.551 nan 8.290 nan 0.000 0.582 244 A N 0.850 123.686 122.820 0.025 0.000 2.032 244 A HA -0.126 4.190 4.320 -0.005 0.000 0.221 244 A C 2.054 179.656 177.584 0.030 0.000 1.165 244 A CA 2.137 54.188 52.037 0.023 0.000 0.645 244 A CB -0.314 18.696 19.000 0.017 0.000 0.807 244 A HN 0.707 nan 8.150 nan 0.000 0.453 245 E N -1.361 118.859 120.200 0.033 0.000 2.478 245 E HA -0.049 4.298 4.350 -0.005 0.000 0.198 245 E C 1.431 178.064 176.600 0.055 0.000 1.046 245 E CA 0.536 56.959 56.400 0.039 0.000 0.870 245 E CB -0.004 29.717 29.700 0.034 0.000 0.818 245 E HN 0.455 nan 8.360 nan 0.000 0.527 246 L N -0.796 120.464 121.223 0.062 0.000 2.547 246 L HA 0.246 4.583 4.340 -0.005 0.000 0.218 246 L C 1.544 178.476 176.870 0.103 0.000 1.048 246 L CA 0.880 55.775 54.840 0.092 0.000 0.859 246 L CB -0.569 41.541 42.059 0.084 0.000 1.128 246 L HN 0.186 nan 8.230 nan 0.000 0.483 247 L N 0.034 121.296 121.223 0.065 0.000 2.081 247 L HA -0.275 4.062 4.340 -0.005 0.000 0.212 247 L C 2.330 179.218 176.870 0.030 0.000 1.080 247 L CA 1.479 56.343 54.840 0.041 0.000 0.754 247 L CB -0.389 41.684 42.059 0.022 0.000 0.893 247 L HN 0.230 nan 8.230 nan 0.000 0.433 248 K N -0.128 120.294 120.400 0.037 0.000 2.286 248 K HA -0.188 4.129 4.320 -0.005 0.000 0.203 248 K C 1.666 178.289 176.600 0.038 0.000 1.045 248 K CA 1.204 57.510 56.287 0.031 0.000 0.935 248 K CB 0.060 32.580 32.500 0.033 0.000 0.737 248 K HN 0.303 nan 8.250 nan 0.000 0.460 249 K N -0.101 120.344 120.400 0.075 0.000 2.353 249 K HA 0.170 4.486 4.320 -0.005 0.000 0.195 249 K C -0.052 176.562 176.600 0.024 0.000 1.031 249 K CA 0.039 56.399 56.287 0.123 0.000 1.079 249 K CB 0.657 33.311 32.500 0.257 0.000 0.857 249 K HN 0.058 nan 8.250 nan 0.000 0.535 250 I N 1.826 122.345 120.570 -0.085 0.000 2.281 250 I HA -0.018 4.149 4.170 -0.005 0.000 0.293 250 I C 1.522 177.489 176.117 -0.250 0.000 1.085 250 I CA -0.166 60.947 61.300 -0.311 0.000 1.257 250 I CB 1.395 39.269 38.000 -0.211 0.000 1.430 250 I HN 0.061 nan 8.210 nan 0.000 0.489 251 S N 4.083 119.593 115.700 -0.317 0.000 2.368 251 S HA -0.137 4.330 4.470 -0.005 0.000 0.225 251 S C 1.295 175.790 174.600 -0.174 0.000 1.030 251 S CA 0.948 59.024 58.200 -0.207 0.000 0.999 251 S CB 0.079 63.151 63.200 -0.213 0.000 0.844 251 S HN 0.646 nan 8.310 nan 0.000 0.459 252 S N 0.812 116.381 115.700 -0.218 0.000 2.481 252 S HA 0.169 4.635 4.470 -0.005 0.000 0.282 252 S C 0.772 175.310 174.600 -0.103 0.000 1.243 252 S CA -0.288 57.820 58.200 -0.154 0.000 1.078 252 S CB 0.715 63.811 63.200 -0.174 0.000 0.916 252 S HN 0.501 nan 8.310 nan 0.000 0.495 253 E N 3.161 123.318 120.200 -0.070 0.000 2.106 253 E HA -0.087 4.260 4.350 -0.005 0.000 0.192 253 E C 2.161 178.747 176.600 -0.023 0.000 0.984 253 E CA 1.691 58.065 56.400 -0.043 0.000 0.806 253 E CB -0.076 29.604 29.700 -0.034 0.000 0.750 253 E HN 0.836 nan 8.360 nan 0.000 0.458 254 S N -0.040 115.646 115.700 -0.023 0.000 2.383 254 S HA -0.058 4.409 4.470 -0.005 0.000 0.227 254 S C 2.224 176.844 174.600 0.033 0.000 1.026 254 S CA 0.786 58.988 58.200 0.003 0.000 0.981 254 S CB -0.315 62.879 63.200 -0.010 0.000 0.818 254 S HN 0.287 nan 8.310 nan 0.000 0.472 255 A N 2.662 125.482 122.820 0.000 0.000 1.858 255 A HA -0.049 4.268 4.320 -0.005 0.000 0.216 255 A C 2.371 179.984 177.584 0.049 0.000 1.190 255 A CA 1.357 53.410 52.037 0.026 0.000 0.617 255 A CB -0.739 18.230 19.000 -0.051 0.000 0.827 255 A HN 0.471 nan 8.150 nan 0.000 0.443 256 R N -0.332 120.164 120.500 -0.007 0.000 2.115 256 R HA -0.220 4.117 4.340 -0.005 0.000 0.239 256 R C 2.149 178.456 176.300 0.012 0.000 1.133 256 R CA 2.163 58.258 56.100 -0.008 0.000 0.935 256 R CB -0.645 29.639 30.300 -0.027 0.000 0.853 256 R HN 0.742 nan 8.270 nan 0.000 0.433 257 N N -0.769 117.946 118.700 0.025 0.000 2.043 257 N HA -0.241 4.495 4.740 -0.005 0.000 0.193 257 N C 1.805 177.342 175.510 0.044 0.000 1.037 257 N CA 1.360 54.428 53.050 0.029 0.000 0.851 257 N CB -0.298 38.209 38.487 0.033 0.000 1.027 257 N HN 0.224 nan 8.380 nan 0.000 0.422 258 Y N 1.673 121.963 120.300 -0.016 0.000 2.207 258 Y HA -0.176 4.370 4.550 -0.007 0.000 0.287 258 Y C 1.949 177.846 175.900 -0.005 0.000 1.156 258 Y CA 1.284 59.378 58.100 -0.009 0.000 1.182 258 Y CB -0.248 38.207 38.460 -0.009 0.000 0.979 258 Y HN 0.026 nan 8.280 nan 0.000 0.521 259 I N 0.224 120.727 120.570 -0.112 0.000 2.315 259 I HA -0.318 3.849 4.170 -0.005 0.000 0.248 259 I C 2.303 178.323 176.117 -0.161 0.000 1.117 259 I CA 1.704 62.907 61.300 -0.161 0.000 1.404 259 I CB -0.385 37.605 38.000 -0.017 0.000 1.071 259 I HN 0.274 nan 8.210 nan 0.000 0.419 260 Q N -0.359 119.380 119.800 -0.102 0.000 2.269 260 Q HA 0.003 4.340 4.340 -0.005 0.000 0.201 260 Q C 1.566 177.509 176.000 -0.095 0.000 0.946 260 Q CA 0.449 56.206 55.803 -0.076 0.000 0.877 260 Q CB 0.079 28.793 28.738 -0.040 0.000 0.963 260 Q HN 0.451 nan 8.270 nan 0.000 0.472 261 S N 1.541 117.164 115.700 -0.127 0.000 2.612 261 S HA -0.049 4.418 4.470 -0.005 0.000 0.236 261 S C 0.512 175.010 174.600 -0.171 0.000 1.395 261 S CA -0.313 57.811 58.200 -0.127 0.000 1.010 261 S CB -0.280 62.848 63.200 -0.119 0.000 0.829 261 S HN 0.539 nan 8.310 nan 0.000 0.491 262 L N 2.310 123.427 121.223 -0.177 0.000 3.869 262 L HA -0.150 4.187 4.340 -0.005 0.000 0.545 262 L C -0.412 176.383 176.870 -0.125 0.000 0.998 262 L CA 0.331 55.075 54.840 -0.160 0.000 0.957 262 L CB -2.352 39.554 42.059 -0.255 0.000 0.746 262 L HN 0.784 nan 8.230 nan 0.000 0.820 263 T N 4.491 119.002 114.554 -0.072 0.000 2.828 263 T HA -0.154 4.193 4.350 -0.005 0.000 0.282 263 T C 0.734 175.405 174.700 -0.049 0.000 1.031 263 T CA 0.180 62.250 62.100 -0.050 0.000 1.136 263 T CB 0.037 68.888 68.868 -0.029 0.000 1.057 263 T HN 0.702 nan 8.240 nan 0.000 0.499 264 Q N 2.692 122.469 119.800 -0.039 0.000 2.687 264 Q HA -0.106 4.231 4.340 -0.005 0.000 0.341 264 Q C -0.255 175.737 176.000 -0.013 0.000 1.074 264 Q CA 0.726 56.514 55.803 -0.025 0.000 1.115 264 Q CB 0.142 28.871 28.738 -0.015 0.000 0.996 264 Q HN 0.511 nan 8.270 nan 0.000 0.397 265 M N 6.147 125.743 119.600 -0.006 0.000 2.367 265 M HA 0.373 4.849 4.480 -0.005 0.000 0.339 265 M C -2.015 174.299 176.300 0.023 0.000 1.177 265 M CA -2.176 53.129 55.300 0.007 0.000 1.068 265 M CB 0.879 33.486 32.600 0.011 0.000 1.602 265 M HN 0.388 nan 8.290 nan 0.000 0.457 266 P HA 0.155 nan 4.420 nan 0.000 0.275 266 P C -0.684 176.650 177.300 0.056 0.000 1.276 266 P CA -0.195 62.925 63.100 0.034 0.000 0.782 266 P CB 0.201 31.916 31.700 0.025 0.000 0.851 267 K N 5.326 125.767 120.400 0.068 0.000 2.395 267 K HA 0.085 4.402 4.320 -0.005 0.000 0.283 267 K C 0.373 177.040 176.600 0.113 0.000 1.068 267 K CA -0.051 56.298 56.287 0.103 0.000 1.039 267 K CB -0.057 32.500 32.500 0.096 0.000 0.924 267 K HN 0.448 nan 8.250 nan 0.000 0.468 268 M N 2.864 122.549 119.600 0.142 0.000 2.198 268 M HA 0.041 4.518 4.480 -0.005 0.000 0.315 268 M C 0.344 176.771 176.300 0.212 0.000 1.134 268 M CA -0.008 55.369 55.300 0.129 0.000 1.171 268 M CB 0.354 32.996 32.600 0.069 0.000 1.413 268 M HN 0.495 nan 8.290 nan 0.000 0.467 269 N N 1.351 120.151 118.700 0.165 0.000 2.414 269 N HA 0.176 4.912 4.740 -0.005 0.000 0.256 269 N C 0.258 175.945 175.510 0.294 0.000 1.029 269 N CA 0.028 53.205 53.050 0.210 0.000 0.948 269 N CB 0.776 39.332 38.487 0.116 0.000 1.102 269 N HN 0.592 nan 8.380 nan 0.000 0.496 270 F N 1.545 121.550 119.950 0.092 0.000 2.147 270 F HA -0.319 4.204 4.527 -0.006 0.000 0.301 270 F C 2.442 178.364 175.800 0.203 0.000 1.084 270 F CA 1.118 59.240 58.000 0.204 0.000 1.268 270 F CB 0.054 39.160 39.000 0.178 0.000 1.009 270 F HN 0.577 nan 8.300 nan 0.000 0.486 271 A N 0.688 123.684 122.820 0.293 0.000 1.927 271 A HA -0.272 4.044 4.320 -0.005 0.000 0.220 271 A C 1.958 179.602 177.584 0.099 0.000 1.185 271 A CA 2.283 54.420 52.037 0.167 0.000 0.639 271 A CB -0.763 18.302 19.000 0.108 0.000 0.820 271 A HN 0.429 nan 8.150 nan 0.000 0.451 272 N N -0.033 118.702 118.700 0.059 0.000 2.250 272 N HA -0.072 4.665 4.740 -0.005 0.000 0.181 272 N C 1.684 177.125 175.510 -0.114 0.000 1.017 272 N CA 1.579 54.620 53.050 -0.016 0.000 0.866 272 N CB -0.674 37.803 38.487 -0.017 0.000 0.985 272 N HN 0.316 nan 8.380 nan 0.000 0.429 273 V N 0.272 120.068 119.914 -0.196 0.000 2.490 273 V HA -0.126 3.991 4.120 -0.005 0.000 0.250 273 V C 0.883 176.502 176.094 -0.791 0.000 1.061 273 V CA 1.361 63.331 62.300 -0.549 0.000 1.064 273 V CB -0.630 30.707 31.823 -0.810 0.000 0.670 273 V HN 0.135 nan 8.190 nan 0.000 0.461 274 F N 0.075 119.957 119.950 -0.114 0.000 2.855 274 F HA 0.468 4.991 4.527 -0.006 0.000 0.317 274 F C 0.520 176.288 175.800 -0.053 0.000 1.169 274 F CA -1.364 56.579 58.000 -0.096 0.000 1.299 274 F CB -0.442 38.496 39.000 -0.104 0.000 0.962 274 F HN -0.003 nan 8.300 nan 0.000 0.506 275 I N -0.252 120.340 120.570 0.037 0.000 2.826 275 I HA 0.344 4.511 4.170 -0.005 0.000 0.295 275 I C 1.306 177.445 176.117 0.036 0.000 1.213 275 I CA 0.394 61.713 61.300 0.033 0.000 1.436 275 I CB -0.579 37.421 38.000 -0.001 0.000 1.348 275 I HN 0.423 nan 8.210 nan 0.000 0.570 276 G N 2.798 111.623 108.800 0.042 0.000 2.234 276 G HA2 -0.068 3.888 3.960 -0.005 0.000 0.235 276 G HA3 -0.068 3.888 3.960 -0.005 0.000 0.235 276 G C 0.372 175.303 174.900 0.052 0.000 0.997 276 G CA -0.024 45.099 45.100 0.038 0.000 0.623 276 G HN 1.319 nan 8.290 nan 0.000 0.514 277 A N 0.264 123.125 122.820 0.070 0.000 2.340 277 A HA 0.598 4.915 4.320 -0.005 0.000 0.268 277 A C 0.649 178.259 177.584 0.043 0.000 1.100 277 A CA 0.390 52.462 52.037 0.058 0.000 0.803 277 A CB 0.322 19.352 19.000 0.049 0.000 1.043 277 A HN 0.928 nan 8.150 nan 0.000 0.488 278 N N 2.103 120.838 118.700 0.057 0.000 2.315 278 N HA -0.001 4.736 4.740 -0.005 0.000 0.270 278 N C -1.809 173.709 175.510 0.014 0.000 1.329 278 N CA -1.207 51.888 53.050 0.075 0.000 0.860 278 N CB 0.664 39.264 38.487 0.189 0.000 1.095 278 N HN 0.195 nan 8.380 nan 0.000 0.487 279 P HA -0.126 nan 4.420 nan 0.000 0.218 279 P C 1.515 178.807 177.300 -0.013 0.000 1.146 279 P CA 0.971 64.076 63.100 0.009 0.000 0.813 279 P CB 0.255 31.971 31.700 0.026 0.000 0.778 280 L N -0.948 120.290 121.223 0.025 0.000 1.989 280 L HA -0.220 4.117 4.340 -0.005 0.000 0.211 280 L C 2.519 179.225 176.870 -0.273 0.000 1.071 280 L CA 1.766 56.642 54.840 0.059 0.000 0.749 280 L CB -1.381 40.831 42.059 0.255 0.000 0.890 280 L HN -0.027 nan 8.230 nan 0.000 0.431 281 A N -0.017 122.379 122.820 -0.707 0.000 1.903 281 A HA -0.214 4.102 4.320 -0.005 0.000 0.219 281 A C 2.306 179.536 177.584 -0.591 0.000 1.191 281 A CA 2.365 53.731 52.037 -1.118 0.000 0.638 281 A CB -1.054 17.436 19.000 -0.850 0.000 0.823 281 A HN 0.241 nan 8.150 nan 0.000 0.451 282 V N 0.477 120.191 119.914 -0.333 0.000 2.287 282 V HA -0.281 3.836 4.120 -0.005 0.000 0.248 282 V C 2.369 178.381 176.094 -0.137 0.000 1.053 282 V CA 2.516 64.701 62.300 -0.191 0.000 1.027 282 V CB -1.001 30.813 31.823 -0.016 0.000 0.646 282 V HN 0.717 nan 8.190 nan 0.000 0.447 283 D N -0.018 120.311 120.400 -0.119 0.000 2.117 283 D HA -0.187 4.450 4.640 -0.005 0.000 0.197 283 D C 1.950 178.142 176.300 -0.181 0.000 0.987 283 D CA 1.330 55.282 54.000 -0.081 0.000 0.829 283 D CB -0.172 40.661 40.800 0.056 0.000 0.961 283 D HN 0.297 nan 8.370 nan 0.000 0.460 284 L N 0.078 121.072 121.223 -0.383 0.000 2.046 284 L HA -0.031 4.306 4.340 -0.005 0.000 0.208 284 L C 2.193 178.863 176.870 -0.334 0.000 1.077 284 L CA 1.394 55.883 54.840 -0.585 0.000 0.747 284 L CB -0.548 41.009 42.059 -0.838 0.000 0.896 284 L HN 0.162 nan 8.230 nan 0.000 0.432 285 L N -0.550 120.488 121.223 -0.308 0.000 2.042 285 L HA -0.237 4.100 4.340 -0.005 0.000 0.210 285 L C 2.575 179.414 176.870 -0.052 0.000 1.076 285 L CA 1.595 56.322 54.840 -0.188 0.000 0.749 285 L CB -0.701 41.181 42.059 -0.296 0.000 0.893 285 L HN 0.356 nan 8.230 nan 0.000 0.432 286 E N 0.204 120.291 120.200 -0.188 0.000 2.160 286 E HA -0.251 4.096 4.350 -0.005 0.000 0.195 286 E C 1.918 178.358 176.600 -0.266 0.000 0.991 286 E CA 1.185 57.272 56.400 -0.522 0.000 0.810 286 E CB -0.090 29.259 29.700 -0.585 0.000 0.742 286 E HN 0.510 nan 8.360 nan 0.000 0.466 287 K N -0.436 119.865 120.400 -0.165 0.000 2.426 287 K HA 0.116 4.432 4.320 -0.005 0.000 0.193 287 K C 1.803 178.379 176.600 -0.040 0.000 1.028 287 K CA 0.310 56.546 56.287 -0.085 0.000 1.047 287 K CB 0.260 32.724 32.500 -0.062 0.000 0.821 287 K HN 0.101 nan 8.250 nan 0.000 0.513 288 M N -0.204 119.363 119.600 -0.055 0.000 2.691 288 M HA 0.089 4.566 4.480 -0.005 0.000 0.261 288 M C 0.628 176.926 176.300 -0.004 0.000 1.227 288 M CA 0.668 55.954 55.300 -0.024 0.000 1.197 288 M CB 0.488 33.042 32.600 -0.076 0.000 1.294 288 M HN -0.027 nan 8.290 nan 0.000 0.508 289 L N 1.501 122.684 121.223 -0.067 0.000 2.934 289 L HA 0.229 4.566 4.340 -0.005 0.000 0.233 289 L C -0.603 176.386 176.870 0.199 0.000 1.358 289 L CA -0.570 54.160 54.840 -0.185 0.000 1.233 289 L CB -0.225 41.684 42.059 -0.251 0.000 1.594 289 L HN -0.064 nan 8.230 nan 0.000 0.439 290 V N 0.858 120.926 119.914 0.257 0.000 2.465 290 V HA 0.032 4.149 4.120 -0.005 0.000 0.279 290 V C 1.181 177.480 176.094 0.342 0.000 1.045 290 V CA -0.393 62.047 62.300 0.233 0.000 0.938 290 V CB 2.107 33.997 31.823 0.112 0.000 0.986 290 V HN 0.370 nan 8.190 nan 0.000 0.467 291 L N 3.420 124.796 121.223 0.256 0.000 2.191 291 L HA 0.007 4.344 4.340 -0.005 0.000 0.212 291 L C 0.940 177.820 176.870 0.016 0.000 1.103 291 L CA 1.502 56.423 54.840 0.135 0.000 0.769 291 L CB -0.445 41.678 42.059 0.106 0.000 0.908 291 L HN 0.787 nan 8.230 nan 0.000 0.438 292 D N -2.137 118.285 120.400 0.037 0.000 2.396 292 D HA 0.105 4.742 4.640 -0.005 0.000 0.225 292 D C 1.406 177.693 176.300 -0.023 0.000 1.121 292 D CA 0.505 54.495 54.000 -0.016 0.000 0.853 292 D CB 1.025 41.831 40.800 0.010 0.000 1.043 292 D HN 0.184 nan 8.370 nan 0.000 0.500 293 S N 2.504 118.147 115.700 -0.094 0.000 2.442 293 S HA -0.189 4.277 4.470 -0.005 0.000 0.236 293 S C 1.337 175.917 174.600 -0.033 0.000 1.007 293 S CA 0.664 58.824 58.200 -0.067 0.000 0.965 293 S CB 0.005 63.115 63.200 -0.148 0.000 0.773 293 S HN 0.466 nan 8.310 nan 0.000 0.504 294 D N 1.661 122.036 120.400 -0.041 0.000 2.182 294 D HA -0.034 4.603 4.640 -0.005 0.000 0.201 294 D C 1.719 178.024 176.300 0.008 0.000 0.986 294 D CA 1.029 55.020 54.000 -0.014 0.000 0.847 294 D CB -0.050 40.744 40.800 -0.009 0.000 0.942 294 D HN 0.367 nan 8.370 nan 0.000 0.467 295 K N 0.264 120.674 120.400 0.017 0.000 2.353 295 K HA 0.122 4.438 4.320 -0.005 0.000 0.195 295 K C 0.627 177.249 176.600 0.038 0.000 1.031 295 K CA -0.238 56.065 56.287 0.026 0.000 1.079 295 K CB 0.524 33.039 32.500 0.025 0.000 0.857 295 K HN -0.006 nan 8.250 nan 0.000 0.535 296 R N 1.246 121.776 120.500 0.051 0.000 2.570 296 R HA 0.093 4.430 4.340 -0.005 0.000 0.277 296 R C 0.414 176.750 176.300 0.059 0.000 1.039 296 R CA 0.032 56.176 56.100 0.073 0.000 1.065 296 R CB 0.252 30.616 30.300 0.108 0.000 0.964 296 R HN 0.091 nan 8.270 nan 0.000 0.428 297 I N 2.356 122.959 120.570 0.054 0.000 2.836 297 I HA 0.012 4.178 4.170 -0.005 0.000 0.285 297 I C 0.323 176.480 176.117 0.067 0.000 1.174 297 I CA 0.259 61.591 61.300 0.054 0.000 1.405 297 I CB 0.806 38.833 38.000 0.045 0.000 1.385 297 I HN 0.757 nan 8.210 nan 0.000 0.594 298 T N 3.500 118.095 114.554 0.069 0.000 2.927 298 T HA 0.511 4.857 4.350 -0.005 0.000 0.281 298 T C 0.967 175.708 174.700 0.069 0.000 0.998 298 T CA -0.219 61.930 62.100 0.082 0.000 1.019 298 T CB 1.696 70.611 68.868 0.078 0.000 1.061 298 T HN 0.708 nan 8.240 nan 0.000 0.518 299 A N 1.482 124.342 122.820 0.067 0.000 1.892 299 A HA 0.070 4.387 4.320 -0.005 0.000 0.218 299 A C 2.653 180.231 177.584 -0.010 0.000 1.188 299 A CA 2.268 54.300 52.037 -0.009 0.000 0.631 299 A CB -1.652 17.295 19.000 -0.089 0.000 0.822 299 A HN 1.331 nan 8.150 nan 0.000 0.447 300 A N -0.802 122.032 122.820 0.023 0.000 1.903 300 A HA -0.307 4.009 4.320 -0.005 0.000 0.219 300 A C 2.142 179.751 177.584 0.041 0.000 1.191 300 A CA 2.053 54.112 52.037 0.036 0.000 0.638 300 A CB -0.748 18.285 19.000 0.054 0.000 0.823 300 A HN 0.689 nan 8.150 nan 0.000 0.451 301 Q N -0.973 118.860 119.800 0.055 0.000 2.084 301 Q HA -0.054 4.283 4.340 -0.005 0.000 0.202 301 Q C 2.394 178.454 176.000 0.100 0.000 0.978 301 Q CA 1.431 57.276 55.803 0.071 0.000 0.844 301 Q CB -0.374 28.409 28.738 0.076 0.000 0.898 301 Q HN 0.696 nan 8.270 nan 0.000 0.426 302 A N 0.588 123.471 122.820 0.104 0.000 2.015 302 A HA -0.095 4.221 4.320 -0.005 0.000 0.219 302 A C 1.977 179.728 177.584 0.279 0.000 1.163 302 A CA 0.791 52.945 52.037 0.196 0.000 0.646 302 A CB -0.486 18.604 19.000 0.150 0.000 0.806 302 A HN 0.288 nan 8.150 nan 0.000 0.448 303 L N -1.177 120.077 121.223 0.052 0.000 2.265 303 L HA -0.143 4.194 4.340 -0.005 0.000 0.215 303 L C 2.655 179.430 176.870 -0.159 0.000 1.117 303 L CA 0.917 55.731 54.840 -0.043 0.000 0.782 303 L CB -0.181 41.841 42.059 -0.062 0.000 0.914 303 L HN 0.448 nan 8.230 nan 0.000 0.441 304 A N -2.691 120.038 122.820 -0.151 0.000 2.197 304 A HA -0.008 4.309 4.320 -0.005 0.000 0.210 304 A C 1.002 178.610 177.584 0.040 0.000 1.180 304 A CA -0.228 51.632 52.037 -0.294 0.000 0.846 304 A CB -0.336 18.589 19.000 -0.126 0.000 0.884 304 A HN 0.293 nan 8.150 nan 0.000 0.487 305 H N 0.253 119.388 119.070 0.109 0.000 3.092 305 H HA 0.084 4.637 4.556 -0.005 0.000 0.332 305 H C 1.589 176.994 175.328 0.127 0.000 1.029 305 H CA 0.562 56.685 56.048 0.126 0.000 1.376 305 H CB 0.851 30.706 29.762 0.156 0.000 1.329 305 H HN 0.233 nan 8.280 nan 0.000 0.598 306 A N 5.279 127.961 122.820 -0.230 0.000 1.986 306 A HA -0.279 4.037 4.320 -0.005 0.000 0.220 306 A C 2.092 179.722 177.584 0.075 0.000 1.171 306 A CA 1.613 53.603 52.037 -0.078 0.000 0.640 306 A CB -0.956 17.935 19.000 -0.183 0.000 0.811 306 A HN 0.875 nan 8.150 nan 0.000 0.451 307 Y N -0.560 119.763 120.300 0.038 0.000 2.298 307 Y HA -0.187 4.360 4.550 -0.005 0.000 0.287 307 Y C 1.096 176.839 175.900 -0.261 0.000 1.164 307 Y CA 1.400 59.396 58.100 -0.174 0.000 1.229 307 Y CB -0.369 37.864 38.460 -0.379 0.000 0.977 307 Y HN 0.335 nan 8.280 nan 0.000 0.538 308 F N -1.305 118.753 119.950 0.180 0.000 2.639 308 F HA 0.335 4.859 4.527 -0.006 0.000 0.300 308 F C 1.972 177.827 175.800 0.091 0.000 1.109 308 F CA 0.137 58.204 58.000 0.110 0.000 1.335 308 F CB -0.296 38.845 39.000 0.235 0.000 1.014 308 F HN 0.043 nan 8.300 nan 0.000 0.537 309 A N -0.175 122.745 122.820 0.167 0.000 2.024 309 A HA -0.222 4.094 4.320 -0.005 0.000 0.220 309 A C 2.082 179.682 177.584 0.027 0.000 1.164 309 A CA 1.488 53.595 52.037 0.117 0.000 0.643 309 A CB -0.298 18.734 19.000 0.053 0.000 0.806 309 A HN 0.278 nan 8.150 nan 0.000 0.451 310 Q N -1.952 117.814 119.800 -0.058 0.000 2.311 310 Q HA 0.008 4.345 4.340 -0.005 0.000 0.203 310 Q C 0.963 176.667 176.000 -0.493 0.000 0.954 310 Q CA 1.328 56.953 55.803 -0.297 0.000 0.885 310 Q CB -0.271 28.206 28.738 -0.434 0.000 0.963 310 Q HN 0.878 nan 8.270 nan 0.000 0.471 311 Y N -2.460 117.718 120.300 -0.203 0.000 2.535 311 Y HA 0.168 4.715 4.550 -0.005 0.000 0.264 311 Y C 0.746 176.371 175.900 -0.459 0.000 1.087 311 Y CA -0.485 57.343 58.100 -0.454 0.000 1.285 311 Y CB -0.003 37.947 38.460 -0.851 0.000 1.200 311 Y HN 0.047 nan 8.280 nan 0.000 0.514 312 H N 1.730 120.697 119.070 -0.172 0.000 3.016 312 H HA 0.222 4.775 4.556 -0.005 0.000 0.345 312 H C -0.816 174.559 175.328 0.077 0.000 1.066 312 H CA 0.435 56.528 56.048 0.075 0.000 1.390 312 H CB 0.463 30.334 29.762 0.181 0.000 1.344 312 H HN 0.154 nan 8.280 nan 0.000 0.605 313 D N 4.922 125.151 120.400 -0.285 0.000 2.266 313 D HA 0.102 4.739 4.640 -0.005 0.000 0.218 313 D C -2.378 173.789 176.300 -0.222 0.000 1.311 313 D CA -1.234 52.577 54.000 -0.315 0.000 0.918 313 D CB 0.895 41.648 40.800 -0.079 0.000 1.530 313 D HN 0.311 nan 8.370 nan 0.000 0.514 314 P HA -0.041 nan 4.420 nan 0.000 0.223 314 P C 0.383 177.693 177.300 0.017 0.000 1.144 314 P CA 0.802 63.887 63.100 -0.026 0.000 0.783 314 P CB 0.391 32.103 31.700 0.020 0.000 0.771 315 D N -0.972 119.418 120.400 -0.015 0.000 2.339 315 D HA -0.016 4.620 4.640 -0.005 0.000 0.217 315 D C 0.283 176.593 176.300 0.018 0.000 1.050 315 D CA 0.683 54.687 54.000 0.006 0.000 0.856 315 D CB 0.020 40.815 40.800 -0.008 0.000 0.922 315 D HN 0.212 nan 8.370 nan 0.000 0.518 316 D N 0.521 120.940 120.400 0.032 0.000 2.952 316 D HA 0.086 4.723 4.640 -0.005 0.000 0.373 316 D C -0.739 175.611 176.300 0.083 0.000 1.360 316 D CA -0.160 53.866 54.000 0.044 0.000 0.788 316 D CB 0.071 40.893 40.800 0.037 0.000 1.192 316 D HN -0.164 nan 8.370 nan 0.000 0.462 317 E N 1.177 121.436 120.200 0.099 0.000 3.666 317 E HA 0.246 4.593 4.350 -0.005 0.000 0.230 317 E C -2.417 174.274 176.600 0.153 0.000 1.235 317 E CA -1.606 54.874 56.400 0.133 0.000 1.096 317 E CB 1.261 31.057 29.700 0.160 0.000 1.287 317 E HN 0.232 nan 8.360 nan 0.000 0.406 318 P HA 0.020 nan 4.420 nan 0.000 0.272 318 P C -0.205 177.269 177.300 0.289 0.000 1.240 318 P CA -0.379 62.835 63.100 0.189 0.000 0.791 318 P CB 0.710 32.501 31.700 0.153 0.000 0.978 319 V N -2.736 117.305 119.914 0.212 0.000 3.096 319 V HA 0.887 5.003 4.120 -0.005 0.000 0.319 319 V C -0.125 175.992 176.094 0.039 0.000 1.103 319 V CA -1.465 60.903 62.300 0.113 0.000 1.016 319 V CB 1.032 32.879 31.823 0.041 0.000 1.090 319 V HN 0.677 nan 8.190 nan 0.000 0.449 320 A N 0.764 123.399 122.820 -0.309 0.000 2.304 320 A HA 0.582 4.899 4.320 -0.005 0.000 0.301 320 A C -0.174 177.342 177.584 -0.114 0.000 1.132 320 A CA -0.557 51.185 52.037 -0.492 0.000 0.819 320 A CB 0.043 18.435 19.000 -1.014 0.000 1.094 320 A HN 0.931 nan 8.150 nan 0.000 0.492 321 D N 2.978 123.368 120.400 -0.017 0.000 2.472 321 D HA 0.204 4.841 4.640 -0.005 0.000 0.237 321 D C -2.003 174.432 176.300 0.224 0.000 1.141 321 D CA -0.296 53.759 54.000 0.092 0.000 0.875 321 D CB 0.296 41.147 40.800 0.086 0.000 1.192 321 D HN 0.329 nan 8.370 nan 0.000 0.450 322 P HA -0.001 nan 4.420 nan 0.000 0.269 322 P C -0.907 176.493 177.300 0.168 0.000 1.215 322 P CA -0.169 63.008 63.100 0.129 0.000 0.780 322 P CB 0.348 32.089 31.700 0.069 0.000 0.898 323 Y N 1.339 121.574 120.300 -0.108 0.000 2.341 323 Y HA 0.327 4.874 4.550 -0.006 0.000 0.338 323 Y C -0.463 175.348 175.900 -0.148 0.000 0.965 323 Y CA -1.209 56.692 58.100 -0.332 0.000 1.108 323 Y CB 1.095 39.238 38.460 -0.528 0.000 1.180 323 Y HN 0.226 nan 8.280 nan 0.000 0.458 324 D N 5.300 125.331 120.400 -0.615 0.000 2.336 324 D HA 0.093 4.730 4.640 -0.005 0.000 0.249 324 D C -0.155 175.741 176.300 -0.673 0.000 1.213 324 D CA 0.102 53.827 54.000 -0.460 0.000 0.870 324 D CB 0.703 41.388 40.800 -0.192 0.000 1.076 324 D HN 0.773 nan 8.370 nan 0.000 0.483 325 Q N 1.796 121.328 119.800 -0.448 0.000 2.141 325 Q HA 0.096 4.433 4.340 -0.005 0.000 0.248 325 Q C 0.714 176.508 176.000 -0.344 0.000 0.834 325 Q CA -0.332 55.237 55.803 -0.389 0.000 1.096 325 Q CB 0.105 28.680 28.738 -0.272 0.000 1.189 325 Q HN 0.340 nan 8.270 nan 0.000 0.471 326 S N 0.814 116.432 115.700 -0.138 0.000 2.419 326 S HA -0.197 4.270 4.470 -0.005 0.000 0.233 326 S C 1.679 176.265 174.600 -0.023 0.000 1.016 326 S CA 0.983 59.140 58.200 -0.072 0.000 0.974 326 S CB -0.923 62.273 63.200 -0.006 0.000 0.786 326 S HN 0.617 nan 8.310 nan 0.000 0.492 327 F N 2.288 122.303 119.950 0.107 0.000 2.333 327 F HA 0.163 4.687 4.527 -0.005 0.000 0.300 327 F C 1.979 177.943 175.800 0.273 0.000 1.083 327 F CA 0.847 58.990 58.000 0.239 0.000 1.395 327 F CB -0.683 38.572 39.000 0.424 0.000 1.056 327 F HN 0.067 nan 8.300 nan 0.000 0.529 328 E N 0.678 120.396 120.200 -0.803 0.000 2.153 328 E HA -0.116 4.230 4.350 -0.005 0.000 0.194 328 E C 1.201 177.746 176.600 -0.092 0.000 0.988 328 E CA 1.116 57.224 56.400 -0.487 0.000 0.811 328 E CB -0.418 28.961 29.700 -0.535 0.000 0.746 328 E HN 0.390 nan 8.360 nan 0.000 0.466 329 S N 1.414 117.076 115.700 -0.062 0.000 2.994 329 S HA 0.091 4.558 4.470 -0.005 0.000 0.247 329 S C 0.114 174.758 174.600 0.073 0.000 1.323 329 S CA -0.188 58.013 58.200 0.002 0.000 1.246 329 S CB -0.366 62.820 63.200 -0.022 0.000 0.994 329 S HN 0.192 nan 8.310 nan 0.000 0.484 330 R N -0.694 119.906 120.500 0.166 0.000 2.629 330 R HA 0.455 4.791 4.340 -0.005 0.000 0.266 330 R C -2.472 173.996 176.300 0.281 0.000 1.051 330 R CA -0.982 55.223 56.100 0.175 0.000 0.895 330 R CB 0.658 31.028 30.300 0.118 0.000 1.246 330 R HN -0.101 nan 8.270 nan 0.000 0.459 331 D N 2.782 123.286 120.400 0.172 0.000 2.412 331 D HA 0.428 5.065 4.640 -0.005 0.000 0.224 331 D C -0.229 176.116 176.300 0.075 0.000 1.093 331 D CA -0.173 53.941 54.000 0.190 0.000 0.850 331 D CB 1.173 42.039 40.800 0.111 0.000 1.046 331 D HN 0.313 nan 8.370 nan 0.000 0.507 332 L N 1.244 122.505 121.223 0.064 0.000 2.286 332 L HA 0.473 4.809 4.340 -0.005 0.000 0.265 332 L C -0.371 176.403 176.870 -0.160 0.000 1.012 332 L CA -1.330 53.311 54.840 -0.331 0.000 0.818 332 L CB 1.118 42.464 42.059 -1.187 0.000 1.337 332 L HN 0.036 nan 8.230 nan 0.000 0.438 333 L N 0.775 121.865 121.223 -0.222 0.000 2.418 333 L HA 0.231 4.568 4.340 -0.005 0.000 0.265 333 L C 1.256 178.110 176.870 -0.027 0.000 1.143 333 L CA 0.415 55.211 54.840 -0.075 0.000 0.809 333 L CB 0.763 42.770 42.059 -0.087 0.000 1.124 333 L HN 0.493 nan 8.230 nan 0.000 0.456 334 I N 0.771 121.415 120.570 0.124 0.000 2.113 334 I HA -0.379 3.788 4.170 -0.005 0.000 0.242 334 I C 1.357 177.513 176.117 0.064 0.000 1.057 334 I CA 1.873 63.289 61.300 0.194 0.000 1.314 334 I CB -0.170 37.917 38.000 0.145 0.000 1.022 334 I HN 0.733 nan 8.210 nan 0.000 0.408 335 D N 0.221 120.601 120.400 -0.034 0.000 2.218 335 D HA -0.167 4.470 4.640 -0.005 0.000 0.204 335 D C 2.040 178.266 176.300 -0.123 0.000 0.976 335 D CA 0.918 54.860 54.000 -0.096 0.000 0.853 335 D CB -0.078 40.668 40.800 -0.091 0.000 0.939 335 D HN 0.431 nan 8.370 nan 0.000 0.481 336 E N -0.503 119.592 120.200 -0.176 0.000 2.046 336 E HA -0.097 4.250 4.350 -0.005 0.000 0.190 336 E C 1.638 178.071 176.600 -0.277 0.000 0.982 336 E CA 0.675 56.904 56.400 -0.285 0.000 0.800 336 E CB -0.090 29.351 29.700 -0.432 0.000 0.756 336 E HN 0.444 nan 8.360 nan 0.000 0.449 337 W N 1.397 122.633 121.300 -0.107 0.000 2.363 337 W HA -0.123 4.534 4.660 -0.006 0.000 0.296 337 W C 2.410 178.900 176.519 -0.048 0.000 1.212 337 W CA 0.636 57.910 57.345 -0.119 0.000 1.260 337 W CB 0.050 29.518 29.460 0.012 0.000 1.131 337 W HN 0.010 nan 8.180 nan 0.000 0.530 338 K N 0.354 120.796 120.400 0.070 0.000 2.026 338 K HA -0.217 4.100 4.320 -0.005 0.000 0.208 338 K C 2.366 178.976 176.600 0.017 0.000 1.048 338 K CA 1.802 57.913 56.287 -0.294 0.000 0.929 338 K CB -0.502 31.603 32.500 -0.659 0.000 0.713 338 K HN -0.004 nan 8.250 nan 0.000 0.439 339 S N 0.469 116.165 115.700 -0.006 0.000 2.368 339 S HA -0.075 4.391 4.470 -0.005 0.000 0.224 339 S C 1.954 176.622 174.600 0.114 0.000 1.029 339 S CA 1.000 59.224 58.200 0.041 0.000 0.988 339 S CB -0.276 62.901 63.200 -0.038 0.000 0.838 339 S HN 0.367 nan 8.310 nan 0.000 0.462 340 L N 0.843 122.098 121.223 0.054 0.000 2.083 340 L HA -0.080 4.256 4.340 -0.005 0.000 0.209 340 L C 2.780 179.846 176.870 0.326 0.000 1.083 340 L CA 1.585 56.478 54.840 0.089 0.000 0.752 340 L CB -1.039 40.887 42.059 -0.221 0.000 0.899 340 L HN 0.344 nan 8.230 nan 0.000 0.433 341 T N -1.523 113.289 114.554 0.430 0.000 2.821 341 T HA -0.224 4.123 4.350 -0.005 0.000 0.267 341 T C 1.676 176.593 174.700 0.361 0.000 1.046 341 T CA 1.156 63.580 62.100 0.540 0.000 1.139 341 T CB -0.317 68.990 68.868 0.733 0.000 0.871 341 T HN 0.288 nan 8.240 nan 0.000 0.454 342 Y N 2.369 122.744 120.300 0.126 0.000 2.145 342 Y HA -0.168 4.379 4.550 -0.006 0.000 0.286 342 Y C 2.061 177.880 175.900 -0.136 0.000 1.145 342 Y CA 1.366 59.284 58.100 -0.303 0.000 1.148 342 Y CB -0.449 37.771 38.460 -0.400 0.000 0.981 342 Y HN 0.098 nan 8.280 nan 0.000 0.507 343 D N 0.150 120.567 120.400 0.029 0.000 2.133 343 D HA -0.199 4.437 4.640 -0.005 0.000 0.192 343 D C 2.038 178.328 176.300 -0.017 0.000 1.001 343 D CA 1.757 55.757 54.000 -0.001 0.000 0.844 343 D CB -0.168 40.685 40.800 0.088 0.000 0.944 343 D HN 0.475 nan 8.370 nan 0.000 0.447 344 E N 0.270 120.506 120.200 0.059 0.000 2.072 344 E HA -0.082 4.264 4.350 -0.005 0.000 0.191 344 E C 2.499 179.126 176.600 0.045 0.000 0.985 344 E CA 0.217 56.663 56.400 0.076 0.000 0.801 344 E CB -0.341 29.419 29.700 0.100 0.000 0.750 344 E HN 0.161 nan 8.360 nan 0.000 0.452 345 V N 1.644 121.540 119.914 -0.030 0.000 2.219 345 V HA -0.284 3.833 4.120 -0.005 0.000 0.248 345 V C 2.456 178.520 176.094 -0.051 0.000 1.053 345 V CA 1.773 64.037 62.300 -0.060 0.000 1.009 345 V CB -0.498 31.220 31.823 -0.176 0.000 0.636 345 V HN 0.138 nan 8.190 nan 0.000 0.445 346 I N 1.074 121.505 120.570 -0.232 0.000 2.208 346 I HA -0.214 3.952 4.170 -0.005 0.000 0.245 346 I C 2.532 178.629 176.117 -0.034 0.000 1.097 346 I CA 2.129 63.318 61.300 -0.185 0.000 1.363 346 I CB -0.593 37.198 38.000 -0.349 0.000 1.051 346 I HN 0.484 nan 8.210 nan 0.000 0.413 347 S N -0.234 115.462 115.700 -0.006 0.000 2.607 347 S HA -0.065 4.402 4.470 -0.005 0.000 0.224 347 S C 0.914 175.565 174.600 0.084 0.000 0.969 347 S CA -0.430 57.791 58.200 0.035 0.000 0.927 347 S CB -1.070 62.150 63.200 0.034 0.000 0.772 347 S HN 0.213 nan 8.310 nan 0.000 0.533 348 F N 3.078 123.024 119.950 -0.007 0.000 2.612 348 F HA 0.308 4.832 4.527 -0.006 0.000 0.389 348 F C -0.298 175.514 175.800 0.020 0.000 1.055 348 F CA -0.445 57.564 58.000 0.015 0.000 1.232 348 F CB 0.441 39.456 39.000 0.025 0.000 1.044 348 F HN -0.048 nan 8.300 nan 0.000 0.560 349 V N 9.072 128.556 119.914 -0.717 0.000 2.357 349 V HA 0.311 4.428 4.120 -0.005 0.000 0.284 349 V C -1.762 173.657 176.094 -1.126 0.000 1.018 349 V CA -1.637 60.236 62.300 -0.712 0.000 0.841 349 V CB 0.983 32.621 31.823 -0.307 0.000 0.991 349 V HN 0.699 nan 8.190 nan 0.000 0.437 350 P HA 0.310 nan 4.420 nan 0.000 0.271 350 P C -2.634 174.547 177.300 -0.199 0.000 1.233 350 P CA -0.842 61.996 63.100 -0.436 0.000 0.789 350 P CB -0.062 31.633 31.700 -0.009 0.000 0.951 351 P HA 0.368 nan 4.420 nan 0.000 0.284 351 P C -2.075 175.223 177.300 -0.004 0.000 1.292 351 P CA -1.533 61.557 63.100 -0.018 0.000 0.800 351 P CB -1.365 30.353 31.700 0.030 0.000 1.188 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.102 63.100 0.004 0.000 0.800 352 P CB 0.000 31.703 31.700 0.005 0.000 0.726