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 1yau_1_B DATA FIRST_RESID 12 DATA SEQUENCE ITVFSPDGRL FQVEYAREAV KKGSTALGMK FANGVLLISD KKVRSRLIEQ DATA SEQUENCE NSIEKIQLID DYVAAVTSGL VADARVLVDF ARISAQQEKV TYGSLVNIEN DATA SEQUENCE LVKRVADQMQ QYTQYGGVRP YGVSLIFAGI DQIGPRLFDC DPAGTINEYK DATA SEQUENCE ATAIGSGKDA VVSFLEREYK ENLPEKEAVT LGIKALKSSL EEGEELKAPE DATA SEQUENCE IASITVGNKY RIYDQEEVKK FL 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.056 176.117 -0.102 0.000 1.063 12 I CA 0.000 61.268 61.300 -0.053 0.000 1.566 12 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 13 T N -0.027 114.459 114.554 -0.114 0.000 3.514 13 T HA 0.798 5.148 4.350 -0.000 0.000 0.259 13 T C -0.651 173.948 174.700 -0.168 0.000 1.466 13 T CA -0.438 61.562 62.100 -0.166 0.000 1.562 13 T CB 0.188 68.976 68.868 -0.134 0.000 0.924 13 T HN 0.161 nan 8.240 nan 0.000 0.678 14 V N 2.307 122.099 119.914 -0.204 0.000 2.733 14 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 14 V C -1.022 174.947 176.094 -0.209 0.000 1.084 14 V CA -1.127 61.093 62.300 -0.132 0.000 0.905 14 V CB 1.855 33.662 31.823 -0.027 0.000 1.010 14 V HN 0.693 nan 8.190 nan 0.000 0.424 15 F N 3.424 123.359 119.950 -0.025 0.000 2.484 15 F HA 0.377 4.904 4.527 -0.000 0.000 0.360 15 F C 1.242 177.051 175.800 0.015 0.000 1.101 15 F CA 0.342 58.324 58.000 -0.030 0.000 1.251 15 F CB 1.229 40.209 39.000 -0.034 0.000 1.132 15 F HN 0.596 nan 8.300 nan 0.000 0.570 16 S N 3.084 118.905 115.700 0.202 0.000 2.624 16 S HA 0.293 4.763 4.470 -0.000 0.000 0.263 16 S C -1.832 172.877 174.600 0.181 0.000 1.287 16 S CA -1.090 57.246 58.200 0.227 0.000 0.990 16 S CB 1.078 64.499 63.200 0.368 0.000 0.950 16 S HN 0.398 nan 8.310 nan 0.000 0.561 17 P HA -0.089 nan 4.420 nan 0.000 0.217 17 P C 0.415 177.760 177.300 0.074 0.000 1.148 17 P CA 1.223 64.377 63.100 0.091 0.000 0.828 17 P CB -0.073 31.673 31.700 0.077 0.000 0.783 18 D N -1.947 118.511 120.400 0.097 0.000 2.349 18 D HA 0.100 4.740 4.640 -0.000 0.000 0.224 18 D C 1.407 177.736 176.300 0.048 0.000 1.029 18 D CA 1.014 55.053 54.000 0.064 0.000 0.879 18 D CB -0.395 40.450 40.800 0.076 0.000 0.906 18 D HN 0.172 nan 8.370 nan 0.000 0.528 19 G N 1.295 110.149 108.800 0.090 0.000 2.132 19 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.228 19 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.228 19 G C 0.217 175.239 174.900 0.203 0.000 1.000 19 G CA -0.393 44.804 45.100 0.162 0.000 0.693 19 G HN 0.282 nan 8.290 nan 0.000 0.515 20 R N -0.744 119.755 120.500 -0.001 0.000 2.540 20 R HA 0.688 5.028 4.340 -0.000 0.000 0.287 20 R C 0.314 176.367 176.300 -0.411 0.000 0.980 20 R CA -0.755 55.150 56.100 -0.324 0.000 0.966 20 R CB 1.040 30.876 30.300 -0.773 0.000 1.106 20 R HN 0.173 nan 8.270 nan 0.000 0.480 21 L N 3.754 124.689 121.223 -0.480 0.000 2.360 21 L HA 0.246 4.586 4.340 -0.000 0.000 0.265 21 L C 0.323 176.922 176.870 -0.451 0.000 1.066 21 L CA -0.308 54.270 54.840 -0.437 0.000 0.929 21 L CB 0.286 42.108 42.059 -0.394 0.000 1.306 21 L HN 0.680 nan 8.230 nan 0.000 0.434 22 F N 0.232 119.997 119.950 -0.309 0.000 2.250 22 F HA -0.201 4.326 4.527 0.000 0.000 0.301 22 F C 2.461 177.755 175.800 -0.843 0.000 1.077 22 F CA 1.208 58.869 58.000 -0.565 0.000 1.348 22 F CB -0.105 38.582 39.000 -0.522 0.000 1.040 22 F HN 0.541 nan 8.300 nan 0.000 0.509 23 Q N -0.118 119.483 119.800 -0.331 0.000 2.167 23 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 23 Q C 2.581 178.514 176.000 -0.110 0.000 0.970 23 Q CA 1.243 56.930 55.803 -0.192 0.000 0.855 23 Q CB -0.607 28.093 28.738 -0.064 0.000 0.911 23 Q HN 0.321 nan 8.270 nan 0.000 0.438 24 V N 1.060 120.890 119.914 -0.141 0.000 2.358 24 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 24 V C 1.961 178.025 176.094 -0.049 0.000 1.047 24 V CA 1.708 63.962 62.300 -0.076 0.000 1.035 24 V CB -0.458 31.305 31.823 -0.100 0.000 0.658 24 V HN 0.357 nan 8.190 nan 0.000 0.452 25 E N -0.948 119.184 120.200 -0.114 0.000 2.204 25 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 25 E C 2.078 178.779 176.600 0.169 0.000 0.989 25 E CA 1.292 57.685 56.400 -0.012 0.000 0.824 25 E CB -0.181 29.489 29.700 -0.049 0.000 0.756 25 E HN 0.751 nan 8.360 nan 0.000 0.477 26 Y N 0.416 120.768 120.300 0.087 0.000 2.243 26 Y HA -0.091 4.459 4.550 -0.000 0.000 0.293 26 Y C 2.662 178.590 175.900 0.047 0.000 1.124 26 Y CA -0.042 58.101 58.100 0.071 0.000 1.159 26 Y CB -0.110 38.393 38.460 0.071 0.000 1.008 26 Y HN 0.071 nan 8.280 nan 0.000 0.527 27 A N 1.139 124.070 122.820 0.186 0.000 1.927 27 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 27 A C 2.149 179.792 177.584 0.099 0.000 1.185 27 A CA 1.879 53.985 52.037 0.116 0.000 0.639 27 A CB -0.668 18.381 19.000 0.081 0.000 0.820 27 A HN 0.410 nan 8.150 nan 0.000 0.451 28 R N -0.781 119.777 120.500 0.096 0.000 2.120 28 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 28 R C 1.882 178.229 176.300 0.078 0.000 1.123 28 R CA 1.143 57.289 56.100 0.077 0.000 0.975 28 R CB -0.262 30.078 30.300 0.067 0.000 0.866 28 R HN 0.528 nan 8.270 nan 0.000 0.446 29 E N 0.781 121.044 120.200 0.105 0.000 2.110 29 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 29 E C 1.971 178.602 176.600 0.051 0.000 0.988 29 E CA 1.305 57.753 56.400 0.079 0.000 0.804 29 E CB -0.205 29.546 29.700 0.086 0.000 0.745 29 E HN 0.317 nan 8.360 nan 0.000 0.458 30 A N 0.974 123.828 122.820 0.056 0.000 1.902 30 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 30 A C 2.621 180.223 177.584 0.029 0.000 1.181 30 A CA 1.424 53.485 52.037 0.039 0.000 0.623 30 A CB -0.661 18.367 19.000 0.046 0.000 0.818 30 A HN 0.143 nan 8.150 nan 0.000 0.443 31 V N 0.328 120.262 119.914 0.034 0.000 2.407 31 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 31 V C 2.269 178.369 176.094 0.011 0.000 1.055 31 V CA 2.290 64.602 62.300 0.020 0.000 1.049 31 V CB -0.672 31.165 31.823 0.024 0.000 0.662 31 V HN 0.557 nan 8.190 nan 0.000 0.455 32 K N -0.113 120.297 120.400 0.018 0.000 2.442 32 K HA -0.145 4.175 4.320 -0.000 0.000 0.198 32 K C 1.845 178.447 176.600 0.004 0.000 1.044 32 K CA 0.915 57.209 56.287 0.011 0.000 0.948 32 K CB -0.123 32.389 32.500 0.020 0.000 0.762 32 K HN 0.448 nan 8.250 nan 0.000 0.472 33 K N 0.231 120.633 120.400 0.004 0.000 2.379 33 K HA 0.048 4.368 4.320 -0.000 0.000 0.194 33 K C 0.941 177.537 176.600 -0.007 0.000 1.031 33 K CA -0.075 56.211 56.287 -0.001 0.000 1.037 33 K CB 0.706 33.207 32.500 0.001 0.000 0.824 33 K HN 0.091 nan 8.250 nan 0.000 0.516 34 G N 0.979 109.773 108.800 -0.009 0.000 2.572 34 G HA2 0.144 4.104 3.960 -0.000 0.000 0.261 34 G HA3 0.144 4.104 3.960 -0.000 0.000 0.261 34 G C -0.112 174.773 174.900 -0.024 0.000 1.197 34 G CA -0.585 44.505 45.100 -0.017 0.000 0.870 34 G HN 0.190 nan 8.290 nan 0.000 0.548 35 S N -0.519 115.163 115.700 -0.029 0.000 2.614 35 S HA 0.435 4.905 4.470 -0.000 0.000 0.265 35 S C 0.355 174.929 174.600 -0.044 0.000 1.303 35 S CA -0.532 57.647 58.200 -0.034 0.000 1.000 35 S CB 1.149 64.328 63.200 -0.035 0.000 0.935 35 S HN 0.561 nan 8.310 nan 0.000 0.551 36 T N 1.902 116.427 114.554 -0.048 0.000 2.884 36 T HA 0.598 4.948 4.350 -0.000 0.000 0.298 36 T C 0.119 174.777 174.700 -0.070 0.000 0.998 36 T CA -0.050 62.015 62.100 -0.058 0.000 1.124 36 T CB 0.626 69.459 68.868 -0.058 0.000 0.931 36 T HN 1.005 nan 8.240 nan 0.000 0.531 37 A N 2.705 125.478 122.820 -0.078 0.000 2.515 37 A HA 0.881 5.201 4.320 -0.000 0.000 0.296 37 A C -1.255 176.272 177.584 -0.095 0.000 1.094 37 A CA -0.959 51.026 52.037 -0.087 0.000 0.718 37 A CB 1.227 20.174 19.000 -0.090 0.000 1.307 37 A HN 0.828 nan 8.150 nan 0.000 0.408 38 L N -1.516 119.649 121.223 -0.096 0.000 2.479 38 L HA 1.050 5.390 4.340 -0.000 0.000 0.255 38 L C -0.164 176.659 176.870 -0.078 0.000 1.026 38 L CA -0.281 54.500 54.840 -0.099 0.000 0.842 38 L CB 1.536 43.537 42.059 -0.096 0.000 1.444 38 L HN 1.199 nan 8.230 nan 0.000 0.409 39 G N 1.086 109.842 108.800 -0.073 0.000 2.612 39 G HA2 0.771 4.731 3.960 -0.000 0.000 0.298 39 G HA3 0.771 4.731 3.960 -0.000 0.000 0.298 39 G C -1.346 173.550 174.900 -0.007 0.000 1.336 39 G CA -0.624 44.465 45.100 -0.018 0.000 0.953 39 G HN 1.148 nan 8.290 nan 0.000 0.482 40 M N 0.152 119.795 119.600 0.073 0.000 2.421 40 M HA 0.619 5.099 4.480 -0.000 0.000 0.287 40 M C -1.557 174.878 176.300 0.226 0.000 1.183 40 M CA -0.927 54.441 55.300 0.113 0.000 0.916 40 M CB 2.440 35.148 32.600 0.179 0.000 1.701 40 M HN 0.292 nan 8.290 nan 0.000 0.470 41 K N 2.670 123.180 120.400 0.184 0.000 2.270 41 K HA 0.635 4.955 4.320 -0.000 0.000 0.276 41 K C -1.022 175.768 176.600 0.317 0.000 1.023 41 K CA 0.004 56.380 56.287 0.148 0.000 0.955 41 K CB 0.714 33.257 32.500 0.071 0.000 0.975 41 K HN 0.570 nan 8.250 nan 0.000 0.471 42 F N -1.148 118.866 119.950 0.107 0.000 2.726 42 F HA 0.641 5.168 4.527 -0.000 0.000 0.324 42 F C -0.793 175.035 175.800 0.046 0.000 1.140 42 F CA -1.785 56.261 58.000 0.076 0.000 0.964 42 F CB 0.460 39.496 39.000 0.061 0.000 1.399 42 F HN 0.406 nan 8.300 nan 0.000 0.491 43 A N 1.645 124.595 122.820 0.217 0.000 2.540 43 A HA 0.178 4.498 4.320 -0.000 0.000 0.264 43 A C 0.392 177.921 177.584 -0.093 0.000 1.080 43 A CA 0.737 52.814 52.037 0.066 0.000 0.776 43 A CB -1.874 17.205 19.000 0.132 0.000 1.011 43 A HN 0.990 nan 8.150 nan 0.000 0.514 44 N N 0.012 118.615 118.700 -0.162 0.000 2.708 44 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 44 N C 0.311 175.598 175.510 -0.372 0.000 1.123 44 N CA 1.465 54.400 53.050 -0.192 0.000 0.739 44 N CB -0.866 37.573 38.487 -0.081 0.000 1.113 44 N HN 1.276 nan 8.380 nan 0.000 0.561 45 G N -1.833 106.508 108.800 -0.766 0.000 2.619 45 G HA2 0.696 4.656 3.960 -0.000 0.000 0.305 45 G HA3 0.696 4.656 3.960 -0.000 0.000 0.305 45 G C -1.768 172.549 174.900 -0.972 0.000 1.330 45 G CA -0.010 44.502 45.100 -0.979 0.000 0.789 45 G HN 0.401 nan 8.290 nan 0.000 0.487 46 V N -0.405 119.193 119.914 -0.527 0.000 3.012 46 V HA 0.806 4.926 4.120 -0.000 0.000 0.307 46 V C -1.545 174.711 176.094 0.271 0.000 1.166 46 V CA -0.609 61.646 62.300 -0.074 0.000 0.974 46 V CB 1.913 33.728 31.823 -0.014 0.000 1.040 46 V HN 1.420 nan 8.190 nan 0.000 0.428 47 L N 4.211 125.648 121.223 0.356 0.000 2.327 47 L HA 0.854 5.194 4.340 -0.000 0.000 0.258 47 L C -1.440 175.512 176.870 0.137 0.000 1.024 47 L CA -0.692 54.303 54.840 0.259 0.000 0.825 47 L CB 1.962 44.111 42.059 0.150 0.000 1.386 47 L HN 0.565 nan 8.230 nan 0.000 0.417 48 L N 1.969 123.237 121.223 0.074 0.000 2.381 48 L HA 0.667 5.007 4.340 -0.000 0.000 0.268 48 L C -1.032 175.785 176.870 -0.090 0.000 0.997 48 L CA -0.511 54.328 54.840 -0.002 0.000 0.818 48 L CB 2.311 44.372 42.059 0.004 0.000 1.310 48 L HN 0.606 nan 8.230 nan 0.000 0.416 49 I N 1.393 121.900 120.570 -0.106 0.000 2.499 49 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 49 I C -0.493 175.557 176.117 -0.112 0.000 1.048 49 I CA -0.118 61.099 61.300 -0.139 0.000 1.062 49 I CB 2.227 40.129 38.000 -0.164 0.000 1.238 49 I HN 0.416 nan 8.210 nan 0.000 0.426 50 S N 4.060 119.698 115.700 -0.105 0.000 2.478 50 S HA 0.280 4.750 4.470 -0.000 0.000 0.312 50 S C -0.776 173.778 174.600 -0.077 0.000 1.094 50 S CA -0.594 57.554 58.200 -0.088 0.000 1.081 50 S CB 1.012 64.163 63.200 -0.082 0.000 1.007 50 S HN 0.581 nan 8.310 nan 0.000 0.475 51 D N 2.924 123.281 120.400 -0.071 0.000 2.424 51 D HA 0.214 4.854 4.640 -0.000 0.000 0.244 51 D C -0.443 175.828 176.300 -0.048 0.000 1.134 51 D CA 0.273 54.238 54.000 -0.058 0.000 0.881 51 D CB 0.572 41.338 40.800 -0.057 0.000 1.191 51 D HN 0.129 nan 8.370 nan 0.000 0.445 52 K N 3.133 123.509 120.400 -0.039 0.000 2.450 52 K HA 0.270 4.590 4.320 -0.000 0.000 0.257 52 K C -0.860 175.725 176.600 -0.025 0.000 0.953 52 K CA -0.714 55.554 56.287 -0.032 0.000 0.844 52 K CB 1.037 33.520 32.500 -0.028 0.000 1.103 52 K HN 0.316 nan 8.250 nan 0.000 0.429 53 K N 2.991 123.377 120.400 -0.024 0.000 2.262 53 K HA 0.143 4.463 4.320 -0.000 0.000 0.288 53 K C 0.914 177.504 176.600 -0.016 0.000 1.090 53 K CA -0.174 56.102 56.287 -0.018 0.000 0.918 53 K CB 0.591 33.081 32.500 -0.017 0.000 1.139 53 K HN 0.246 nan 8.250 nan 0.000 0.462 54 V N 3.254 123.160 119.914 -0.013 0.000 3.174 54 V HA -0.011 4.109 4.120 -0.000 0.000 0.254 54 V C 0.954 177.043 176.094 -0.009 0.000 1.120 54 V CA 0.109 62.403 62.300 -0.011 0.000 1.114 54 V CB -0.932 30.886 31.823 -0.009 0.000 0.756 54 V HN 0.855 nan 8.190 nan 0.000 0.467 55 R N -0.062 120.433 120.500 -0.008 0.000 3.938 55 R HA -0.231 4.109 4.340 -0.000 0.000 0.421 55 R C 0.819 177.116 176.300 -0.005 0.000 0.241 55 R CA 1.049 57.145 56.100 -0.007 0.000 1.341 55 R CB -2.026 28.270 30.300 -0.007 0.000 1.049 55 R HN 0.559 nan 8.270 nan 0.000 0.540 56 S N 1.404 117.101 115.700 -0.005 0.000 2.558 56 S HA -0.126 4.344 4.470 -0.000 0.000 0.297 56 S C 1.679 176.277 174.600 -0.003 0.000 1.283 56 S CA 1.210 59.408 58.200 -0.004 0.000 1.044 56 S CB 0.409 63.607 63.200 -0.003 0.000 0.789 56 S HN 0.509 nan 8.310 nan 0.000 0.500 57 R N 3.691 124.189 120.500 -0.002 0.000 2.280 57 R HA 0.070 4.410 4.340 -0.000 0.000 0.207 57 R C 1.535 177.834 176.300 -0.002 0.000 1.043 57 R CA 1.162 57.261 56.100 -0.002 0.000 1.006 57 R CB -0.414 29.885 30.300 -0.001 0.000 0.885 57 R HN 0.676 nan 8.270 nan 0.000 0.467 58 L N 0.773 121.995 121.223 -0.002 0.000 2.492 58 L HA 0.179 4.519 4.340 -0.000 0.000 0.223 58 L C 0.810 177.679 176.870 -0.002 0.000 1.132 58 L CA -0.100 54.739 54.840 -0.002 0.000 0.850 58 L CB -0.133 41.925 42.059 -0.002 0.000 0.966 58 L HN 0.151 nan 8.230 nan 0.000 0.454 59 I N 0.920 121.488 120.570 -0.003 0.000 2.634 59 I HA -0.001 4.169 4.170 -0.000 0.000 0.284 59 I C 0.708 176.824 176.117 -0.003 0.000 1.124 59 I CA 0.169 61.467 61.300 -0.003 0.000 1.417 59 I CB 0.681 38.679 38.000 -0.004 0.000 1.396 59 I HN 0.081 nan 8.210 nan 0.000 0.571 60 E N 5.849 126.047 120.200 -0.003 0.000 2.129 60 E HA 0.067 4.417 4.350 -0.000 0.000 0.283 60 E C 0.551 177.149 176.600 -0.003 0.000 1.080 60 E CA -0.201 56.197 56.400 -0.002 0.000 0.867 60 E CB 1.097 30.796 29.700 -0.002 0.000 1.056 60 E HN 0.438 nan 8.360 nan 0.000 0.404 61 Q N 1.913 121.711 119.800 -0.002 0.000 2.212 61 Q HA -0.127 4.213 4.340 -0.000 0.000 0.199 61 Q C 1.217 177.215 176.000 -0.003 0.000 0.950 61 Q CA 1.162 56.963 55.803 -0.003 0.000 0.863 61 Q CB -0.480 28.258 28.738 -0.002 0.000 0.944 61 Q HN 0.568 nan 8.270 nan 0.000 0.465 62 N N 0.587 119.286 118.700 -0.001 0.000 2.680 62 N HA -0.092 4.648 4.740 -0.000 0.000 0.197 62 N C -0.044 175.464 175.510 -0.003 0.000 1.288 62 N CA 0.459 53.509 53.050 -0.000 0.000 0.924 62 N CB 0.046 38.534 38.487 0.002 0.000 1.025 62 N HN 0.239 nan 8.380 nan 0.000 0.447 63 S N -1.037 114.660 115.700 -0.006 0.000 2.819 63 S HA 0.407 4.877 4.470 -0.000 0.000 0.299 63 S C 0.220 174.812 174.600 -0.013 0.000 1.192 63 S CA -0.864 57.330 58.200 -0.009 0.000 0.847 63 S CB 1.165 64.361 63.200 -0.007 0.000 1.224 63 S HN -0.029 nan 8.310 nan 0.000 0.537 64 I N 0.001 120.562 120.570 -0.015 0.000 6.267 64 I HA -0.157 4.013 4.170 -0.000 0.000 0.126 64 I C 0.152 176.254 176.117 -0.025 0.000 1.812 64 I CA 0.790 62.080 61.300 -0.018 0.000 2.110 64 I CB -2.577 35.415 38.000 -0.013 0.000 3.441 64 I HN 0.777 nan 8.210 nan 0.000 0.191 65 E N 1.709 121.892 120.200 -0.028 0.000 2.485 65 E HA -0.045 4.305 4.350 -0.000 0.000 0.266 65 E C 1.288 177.859 176.600 -0.048 0.000 1.090 65 E CA -0.011 56.368 56.400 -0.036 0.000 0.987 65 E CB 0.889 30.566 29.700 -0.038 0.000 0.974 65 E HN 0.301 nan 8.360 nan 0.000 0.455 66 K N 0.686 121.053 120.400 -0.055 0.000 2.137 66 K HA 0.122 4.442 4.320 -0.000 0.000 0.202 66 K C 0.920 177.465 176.600 -0.091 0.000 1.052 66 K CA 0.423 56.668 56.287 -0.069 0.000 0.961 66 K CB 0.126 32.587 32.500 -0.065 0.000 0.741 66 K HN 0.450 nan 8.250 nan 0.000 0.452 67 I N 3.378 123.892 120.570 -0.093 0.000 2.322 67 I HA 0.024 4.194 4.170 -0.000 0.000 0.292 67 I C -0.081 175.959 176.117 -0.127 0.000 1.060 67 I CA -0.170 61.057 61.300 -0.122 0.000 1.309 67 I CB 0.755 38.682 38.000 -0.121 0.000 1.415 67 I HN -0.095 nan 8.210 nan 0.000 0.492 68 Q N 7.182 126.896 119.800 -0.144 0.000 2.333 68 Q HA 0.472 4.812 4.340 -0.000 0.000 0.265 68 Q C -0.524 175.384 176.000 -0.155 0.000 0.989 68 Q CA -0.784 54.945 55.803 -0.124 0.000 0.842 68 Q CB 2.704 31.384 28.738 -0.097 0.000 1.262 68 Q HN 0.614 nan 8.270 nan 0.000 0.451 69 L N 3.386 124.517 121.223 -0.153 0.000 2.455 69 L HA 0.002 4.342 4.340 -0.000 0.000 0.272 69 L C 1.170 177.998 176.870 -0.070 0.000 1.174 69 L CA -0.167 54.577 54.840 -0.159 0.000 0.869 69 L CB 0.334 42.313 42.059 -0.133 0.000 1.130 69 L HN 0.555 nan 8.230 nan 0.000 0.474 70 I N 1.091 121.645 120.570 -0.026 0.000 2.628 70 I HA 0.040 4.210 4.170 -0.000 0.000 0.255 70 I C 0.726 176.863 176.117 0.034 0.000 1.119 70 I CA 0.991 62.315 61.300 0.040 0.000 1.448 70 I CB -0.832 37.249 38.000 0.135 0.000 1.133 70 I HN 0.707 nan 8.210 nan 0.000 0.438 71 D N -1.490 118.934 120.400 0.041 0.000 3.057 71 D HA 0.067 4.707 4.640 -0.000 0.000 0.328 71 D C 0.280 176.570 176.300 -0.017 0.000 1.317 71 D CA -0.382 53.634 54.000 0.026 0.000 0.973 71 D CB 0.301 41.145 40.800 0.074 0.000 1.424 71 D HN -0.293 nan 8.370 nan 0.000 0.569 72 D N -1.337 118.982 120.400 -0.136 0.000 2.264 72 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 72 D C 0.789 176.849 176.300 -0.399 0.000 0.966 72 D CA 1.267 55.048 54.000 -0.364 0.000 0.864 72 D CB -0.089 40.300 40.800 -0.685 0.000 0.933 72 D HN 0.401 nan 8.370 nan 0.000 0.499 73 Y N -0.694 119.738 120.300 0.220 0.000 2.467 73 Y HA 0.263 4.813 4.550 -0.000 0.000 0.250 73 Y C 0.254 176.368 175.900 0.357 0.000 1.155 73 Y CA -0.321 57.917 58.100 0.229 0.000 1.249 73 Y CB 1.057 39.582 38.460 0.109 0.000 1.146 73 Y HN -0.312 nan 8.280 nan 0.000 0.524 74 V N 0.126 120.302 119.914 0.436 0.000 2.808 74 V HA 0.857 4.977 4.120 -0.000 0.000 0.308 74 V C -0.536 175.621 176.094 0.104 0.000 1.099 74 V CA -1.232 61.289 62.300 0.368 0.000 0.920 74 V CB 1.479 33.463 31.823 0.269 0.000 1.014 74 V HN 0.062 nan 8.190 nan 0.000 0.425 75 A N 2.844 125.668 122.820 0.007 0.000 2.515 75 A HA 1.075 5.395 4.320 -0.000 0.000 0.296 75 A C -0.577 176.950 177.584 -0.095 0.000 1.094 75 A CA -0.205 51.678 52.037 -0.255 0.000 0.718 75 A CB 2.111 20.634 19.000 -0.795 0.000 1.307 75 A HN 1.798 nan 8.150 nan 0.000 0.408 76 A N -0.202 122.500 122.820 -0.198 0.000 2.498 76 A HA 0.840 5.160 4.320 -0.000 0.000 0.298 76 A C -1.229 176.191 177.584 -0.273 0.000 1.075 76 A CA -0.513 51.314 52.037 -0.349 0.000 0.714 76 A CB 1.584 20.188 19.000 -0.659 0.000 1.299 76 A HN 2.132 nan 8.150 nan 0.000 0.407 77 V N 0.823 120.571 119.914 -0.276 0.000 2.876 77 V HA 0.885 5.005 4.120 -0.000 0.000 0.312 77 V C -0.213 175.758 176.094 -0.206 0.000 1.085 77 V CA 0.448 62.631 62.300 -0.196 0.000 0.945 77 V CB 2.451 34.188 31.823 -0.143 0.000 1.017 77 V HN 1.621 nan 8.190 nan 0.000 0.428 78 T N 1.800 116.262 114.554 -0.153 0.000 2.901 78 T HA 0.807 5.157 4.350 -0.000 0.000 0.293 78 T C -0.587 174.062 174.700 -0.085 0.000 1.084 78 T CA -0.546 61.476 62.100 -0.130 0.000 1.008 78 T CB 1.748 70.543 68.868 -0.121 0.000 1.170 78 T HN 1.106 nan 8.240 nan 0.000 0.509 79 S N -0.582 115.080 115.700 -0.064 0.000 2.541 79 S HA 0.826 5.295 4.470 -0.000 0.000 0.271 79 S C 0.119 174.706 174.600 -0.021 0.000 1.133 79 S CA 0.666 58.841 58.200 -0.041 0.000 0.876 79 S CB 0.891 64.067 63.200 -0.040 0.000 1.105 79 S HN 2.296 nan 8.310 nan 0.000 0.470 80 G N 2.457 111.251 108.800 -0.010 0.000 2.341 80 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.196 80 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.196 80 G C -1.284 173.622 174.900 0.010 0.000 1.231 80 G CA -0.522 44.582 45.100 0.007 0.000 1.155 80 G HN 1.083 nan 8.290 nan 0.000 0.529 81 L N 1.561 122.798 121.223 0.024 0.000 2.562 81 L HA 0.164 4.504 4.340 -0.000 0.000 0.271 81 L C 2.140 179.023 176.870 0.022 0.000 1.167 81 L CA -0.474 54.381 54.840 0.026 0.000 0.917 81 L CB 0.770 42.853 42.059 0.039 0.000 1.187 81 L HN 0.439 nan 8.230 nan 0.000 0.482 82 V N 3.584 123.505 119.914 0.011 0.000 2.295 82 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 82 V C 2.387 178.488 176.094 0.012 0.000 1.049 82 V CA 2.263 64.565 62.300 0.004 0.000 1.024 82 V CB -0.604 31.218 31.823 -0.001 0.000 0.648 82 V HN 1.026 nan 8.190 nan 0.000 0.447 83 A N -0.166 122.666 122.820 0.021 0.000 1.873 83 A HA -0.242 4.078 4.320 -0.000 0.000 0.215 83 A C 1.977 179.594 177.584 0.054 0.000 1.186 83 A CA 2.003 54.059 52.037 0.031 0.000 0.616 83 A CB -0.706 18.311 19.000 0.028 0.000 0.823 83 A HN 0.521 nan 8.150 nan 0.000 0.442 84 D N 0.111 120.557 120.400 0.076 0.000 2.123 84 D HA -0.090 4.550 4.640 -0.000 0.000 0.196 84 D C 2.201 178.561 176.300 0.100 0.000 0.992 84 D CA 1.644 55.736 54.000 0.154 0.000 0.833 84 D CB -0.358 40.557 40.800 0.192 0.000 0.954 84 D HN 0.425 nan 8.370 nan 0.000 0.455 85 A N 0.541 123.383 122.820 0.037 0.000 1.902 85 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 85 A C 2.163 179.734 177.584 -0.022 0.000 1.181 85 A CA 1.694 53.721 52.037 -0.018 0.000 0.623 85 A CB -0.523 18.460 19.000 -0.029 0.000 0.818 85 A HN 0.158 nan 8.150 nan 0.000 0.443 86 R N -0.408 120.093 120.500 0.001 0.000 2.081 86 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 86 R C 1.858 178.172 176.300 0.022 0.000 1.131 86 R CA 1.812 57.915 56.100 0.005 0.000 0.960 86 R CB -0.413 29.894 30.300 0.012 0.000 0.856 86 R HN 0.283 nan 8.270 nan 0.000 0.436 87 V N 1.033 120.971 119.914 0.040 0.000 2.427 87 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 87 V C 2.175 178.294 176.094 0.041 0.000 1.051 87 V CA 1.136 63.474 62.300 0.064 0.000 1.048 87 V CB -0.310 31.579 31.823 0.110 0.000 0.666 87 V HN 0.289 nan 8.190 nan 0.000 0.456 88 L N -0.573 120.620 121.223 -0.050 0.000 2.072 88 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 88 L C 2.391 179.297 176.870 0.059 0.000 1.079 88 L CA 1.603 56.376 54.840 -0.112 0.000 0.752 88 L CB -0.860 41.032 42.059 -0.277 0.000 0.906 88 L HN 0.138 nan 8.230 nan 0.000 0.436 89 V N -0.132 119.800 119.914 0.029 0.000 2.295 89 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 89 V C 2.231 178.369 176.094 0.072 0.000 1.049 89 V CA 1.730 64.059 62.300 0.049 0.000 1.024 89 V CB -0.576 31.241 31.823 -0.011 0.000 0.648 89 V HN 0.395 nan 8.190 nan 0.000 0.447 90 D N -0.251 120.187 120.400 0.063 0.000 2.116 90 D HA -0.242 4.398 4.640 -0.000 0.000 0.193 90 D C 1.909 178.253 176.300 0.074 0.000 0.998 90 D CA 1.652 55.687 54.000 0.059 0.000 0.836 90 D CB -0.512 40.324 40.800 0.059 0.000 0.951 90 D HN 0.465 nan 8.370 nan 0.000 0.449 91 F N 1.634 121.573 119.950 -0.019 0.000 2.120 91 F HA -0.239 4.288 4.527 0.000 0.000 0.300 91 F C 2.264 178.057 175.800 -0.012 0.000 1.095 91 F CA 1.897 59.883 58.000 -0.024 0.000 1.249 91 F CB -0.170 38.794 39.000 -0.060 0.000 0.995 91 F HN -0.043 nan 8.300 nan 0.000 0.480 92 A N 0.337 123.250 122.820 0.155 0.000 1.930 92 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 92 A C 2.289 179.863 177.584 -0.017 0.000 1.175 92 A CA 1.586 53.679 52.037 0.093 0.000 0.627 92 A CB -0.679 18.494 19.000 0.288 0.000 0.815 92 A HN 0.457 nan 8.150 nan 0.000 0.443 93 R N -0.588 119.911 120.500 -0.002 0.000 2.070 93 R HA -0.057 4.283 4.340 -0.000 0.000 0.233 93 R C 2.025 178.280 176.300 -0.075 0.000 1.137 93 R CA 1.744 57.831 56.100 -0.021 0.000 0.945 93 R CB -0.498 29.797 30.300 -0.008 0.000 0.845 93 R HN 0.557 nan 8.270 nan 0.000 0.430 94 I N -0.036 120.459 120.570 -0.125 0.000 2.226 94 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 94 I C 2.590 178.579 176.117 -0.214 0.000 1.100 94 I CA 1.260 62.464 61.300 -0.159 0.000 1.374 94 I CB -0.283 37.612 38.000 -0.175 0.000 1.057 94 I HN 0.181 nan 8.210 nan 0.000 0.413 95 S N 0.258 115.747 115.700 -0.353 0.000 2.382 95 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 95 S C 2.178 176.679 174.600 -0.165 0.000 1.027 95 S CA 1.324 59.315 58.200 -0.349 0.000 0.991 95 S CB -0.196 62.668 63.200 -0.560 0.000 0.823 95 S HN 0.471 nan 8.310 nan 0.000 0.469 96 A N 1.271 124.021 122.820 -0.115 0.000 1.877 96 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 96 A C 2.211 179.781 177.584 -0.024 0.000 1.186 96 A CA 1.516 53.526 52.037 -0.045 0.000 0.620 96 A CB -0.790 18.204 19.000 -0.009 0.000 0.822 96 A HN 0.528 nan 8.150 nan 0.000 0.443 97 Q N -0.119 119.658 119.800 -0.038 0.000 2.096 97 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 97 Q C 2.145 178.125 176.000 -0.033 0.000 0.982 97 Q CA 2.004 57.792 55.803 -0.026 0.000 0.850 97 Q CB -0.585 28.134 28.738 -0.032 0.000 0.901 97 Q HN 0.846 nan 8.270 nan 0.000 0.422 98 Q N 0.289 120.054 119.800 -0.059 0.000 2.084 98 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 98 Q C 2.047 178.029 176.000 -0.030 0.000 0.978 98 Q CA 1.411 57.179 55.803 -0.059 0.000 0.844 98 Q CB -0.118 28.571 28.738 -0.083 0.000 0.898 98 Q HN 0.477 nan 8.270 nan 0.000 0.426 99 E N 1.134 121.340 120.200 0.011 0.000 2.077 99 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 99 E C 1.623 178.302 176.600 0.132 0.000 0.989 99 E CA 1.011 57.480 56.400 0.115 0.000 0.800 99 E CB 0.186 29.959 29.700 0.122 0.000 0.746 99 E HN 0.210 nan 8.360 nan 0.000 0.452 100 K N -0.035 120.406 120.400 0.069 0.000 2.097 100 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 100 K C 2.146 178.764 176.600 0.030 0.000 1.050 100 K CA 1.239 57.566 56.287 0.065 0.000 0.938 100 K CB 0.029 32.561 32.500 0.053 0.000 0.718 100 K HN 0.036 nan 8.250 nan 0.000 0.442 101 V N 1.303 121.213 119.914 -0.007 0.000 2.343 101 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 101 V C 2.137 178.176 176.094 -0.091 0.000 1.051 101 V CA 2.079 64.356 62.300 -0.039 0.000 1.036 101 V CB -0.593 31.202 31.823 -0.046 0.000 0.654 101 V HN 0.391 nan 8.190 nan 0.000 0.451 102 T N -0.964 113.493 114.554 -0.162 0.000 2.708 102 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 102 T C 1.553 175.965 174.700 -0.479 0.000 1.037 102 T CA 2.004 63.872 62.100 -0.387 0.000 1.146 102 T CB -0.243 68.255 68.868 -0.615 0.000 0.865 102 T HN 0.568 nan 8.240 nan 0.000 0.435 103 Y N -0.652 119.639 120.300 -0.016 0.000 2.430 103 Y HA 0.446 4.996 4.550 -0.000 0.000 0.254 103 Y C 1.988 177.880 175.900 -0.012 0.000 1.088 103 Y CA -0.106 57.986 58.100 -0.015 0.000 1.267 103 Y CB 0.426 38.876 38.460 -0.018 0.000 1.204 103 Y HN 0.307 nan 8.280 nan 0.000 0.515 104 G N 0.414 109.280 108.800 0.110 0.000 2.234 104 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.235 104 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.235 104 G C 0.280 175.222 174.900 0.070 0.000 0.997 104 G CA 0.305 45.447 45.100 0.069 0.000 0.623 104 G HN 0.696 nan 8.290 nan 0.000 0.514 105 S N -1.567 114.191 115.700 0.097 0.000 2.636 105 S HA 0.682 5.152 4.470 -0.000 0.000 0.266 105 S C -1.210 173.424 174.600 0.056 0.000 1.147 105 S CA -0.287 57.947 58.200 0.057 0.000 0.815 105 S CB 1.997 65.205 63.200 0.013 0.000 1.119 105 S HN 1.358 nan 8.310 nan 0.000 0.470 106 L N 2.543 123.778 121.223 0.020 0.000 2.301 106 L HA 0.584 4.924 4.340 -0.000 0.000 0.278 106 L C 0.112 176.958 176.870 -0.041 0.000 1.022 106 L CA -0.564 54.275 54.840 -0.002 0.000 0.854 106 L CB 1.072 43.146 42.059 0.025 0.000 1.226 106 L HN 0.737 nan 8.230 nan 0.000 0.429 107 V N 3.424 123.292 119.914 -0.077 0.000 2.407 107 V HA 0.033 4.153 4.120 -0.000 0.000 0.245 107 V C 0.696 176.752 176.094 -0.063 0.000 1.041 107 V CA 0.978 63.229 62.300 -0.082 0.000 1.040 107 V CB -0.338 31.418 31.823 -0.112 0.000 0.671 107 V HN 0.765 nan 8.190 nan 0.000 0.455 108 N N -0.394 118.264 118.700 -0.069 0.000 2.540 108 N HA 0.318 5.058 4.740 -0.000 0.000 0.275 108 N C 0.438 175.912 175.510 -0.060 0.000 1.053 108 N CA -0.245 52.779 53.050 -0.044 0.000 0.876 108 N CB 1.493 39.947 38.487 -0.054 0.000 1.284 108 N HN 0.127 nan 8.380 nan 0.000 0.518 109 I N 1.485 122.042 120.570 -0.021 0.000 2.381 109 I HA -0.275 3.895 4.170 -0.000 0.000 0.255 109 I C 2.131 178.087 176.117 -0.268 0.000 1.140 109 I CA 1.084 62.343 61.300 -0.069 0.000 1.404 109 I CB 0.114 38.155 38.000 0.069 0.000 1.075 109 I HN 0.650 nan 8.210 nan 0.000 0.433 110 E N 1.152 121.188 120.200 -0.275 0.000 2.118 110 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 110 E C 1.751 178.116 176.600 -0.392 0.000 0.992 110 E CA 1.680 57.749 56.400 -0.552 0.000 0.804 110 E CB -0.003 29.549 29.700 -0.247 0.000 0.741 110 E HN 0.608 nan 8.360 nan 0.000 0.458 111 N N 0.442 119.002 118.700 -0.234 0.000 2.166 111 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 111 N C 1.714 177.112 175.510 -0.187 0.000 1.019 111 N CA 0.866 53.810 53.050 -0.177 0.000 0.856 111 N CB -0.178 38.233 38.487 -0.126 0.000 0.993 111 N HN 0.108 nan 8.380 nan 0.000 0.426 112 L N 0.722 121.810 121.223 -0.225 0.000 2.017 112 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 112 L C 1.761 178.405 176.870 -0.378 0.000 1.073 112 L CA 1.438 56.129 54.840 -0.248 0.000 0.745 112 L CB -0.593 41.320 42.059 -0.243 0.000 0.894 112 L HN -0.009 nan 8.230 nan 0.000 0.432 113 V N -0.100 119.468 119.914 -0.576 0.000 2.332 113 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 113 V C 2.616 178.502 176.094 -0.347 0.000 1.055 113 V CA 2.150 64.041 62.300 -0.682 0.000 1.038 113 V CB -0.861 30.469 31.823 -0.822 0.000 0.651 113 V HN 0.469 nan 8.190 nan 0.000 0.450 114 K N -0.149 120.086 120.400 -0.275 0.000 2.057 114 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 114 K C 2.409 178.967 176.600 -0.070 0.000 1.049 114 K CA 1.381 57.582 56.287 -0.144 0.000 0.931 114 K CB -0.242 32.184 32.500 -0.123 0.000 0.714 114 K HN 0.426 nan 8.250 nan 0.000 0.440 115 R N 0.452 120.924 120.500 -0.048 0.000 2.092 115 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 115 R C 2.322 178.708 176.300 0.143 0.000 1.119 115 R CA 1.106 57.252 56.100 0.077 0.000 0.970 115 R CB -0.375 29.988 30.300 0.106 0.000 0.864 115 R HN 0.010 nan 8.270 nan 0.000 0.440 116 V N 1.038 121.004 119.914 0.087 0.000 2.307 116 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 116 V C 2.478 178.502 176.094 -0.117 0.000 1.045 116 V CA 1.995 64.301 62.300 0.011 0.000 1.024 116 V CB -0.755 31.100 31.823 0.053 0.000 0.651 116 V HN 0.388 nan 8.190 nan 0.000 0.449 117 A N -0.007 122.773 122.820 -0.066 0.000 1.933 117 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 117 A C 1.951 179.515 177.584 -0.033 0.000 1.175 117 A CA 2.036 54.048 52.037 -0.042 0.000 0.628 117 A CB -0.662 18.326 19.000 -0.021 0.000 0.814 117 A HN 0.548 nan 8.150 nan 0.000 0.444 118 D N -0.815 119.570 120.400 -0.026 0.000 2.123 118 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 118 D C 2.034 178.330 176.300 -0.007 0.000 0.992 118 D CA 1.770 55.772 54.000 0.004 0.000 0.833 118 D CB -0.425 40.391 40.800 0.026 0.000 0.954 118 D HN 0.553 nan 8.370 nan 0.000 0.455 119 Q N 0.056 119.781 119.800 -0.126 0.000 2.135 119 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 119 Q C 2.022 177.970 176.000 -0.086 0.000 0.981 119 Q CA 1.420 57.082 55.803 -0.234 0.000 0.856 119 Q CB -0.192 28.066 28.738 -0.800 0.000 0.902 119 Q HN 0.321 nan 8.270 nan 0.000 0.425 120 M N -0.628 118.912 119.600 -0.101 0.000 2.156 120 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 120 M C 2.260 178.651 176.300 0.153 0.000 1.067 120 M CA 1.463 56.795 55.300 0.053 0.000 1.131 120 M CB -0.364 32.221 32.600 -0.025 0.000 1.368 120 M HN 0.240 nan 8.290 nan 0.000 0.416 121 Q N 1.113 120.971 119.800 0.098 0.000 2.112 121 Q HA -0.272 4.068 4.340 -0.000 0.000 0.206 121 Q C 1.815 177.914 176.000 0.165 0.000 0.987 121 Q CA 1.906 57.772 55.803 0.105 0.000 0.858 121 Q CB -0.322 28.461 28.738 0.074 0.000 0.905 121 Q HN 0.607 nan 8.270 nan 0.000 0.420 122 Q N -0.956 118.983 119.800 0.230 0.000 2.124 122 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 122 Q C 1.234 177.447 176.000 0.356 0.000 0.977 122 Q CA 1.201 57.196 55.803 0.321 0.000 0.850 122 Q CB -0.004 28.905 28.738 0.285 0.000 0.901 122 Q HN 0.442 nan 8.270 nan 0.000 0.429 123 Y N -0.424 119.937 120.300 0.102 0.000 2.632 123 Y HA -0.053 4.497 4.550 -0.000 0.000 0.301 123 Y C 2.061 177.973 175.900 0.020 0.000 1.172 123 Y CA 1.288 59.413 58.100 0.041 0.000 1.328 123 Y CB -0.063 38.364 38.460 -0.054 0.000 1.016 123 Y HN 0.238 nan 8.280 nan 0.000 0.529 124 T N -4.633 110.008 114.554 0.146 0.000 3.054 124 T HA 0.069 4.419 4.350 -0.000 0.000 0.255 124 T C 1.416 176.090 174.700 -0.042 0.000 1.035 124 T CA 0.279 62.394 62.100 0.026 0.000 0.941 124 T CB 0.284 69.151 68.868 -0.001 0.000 1.026 124 T HN 0.361 nan 8.240 nan 0.000 0.533 125 Q N -0.745 119.051 119.800 -0.006 0.000 2.422 125 Q HA 0.314 4.654 4.340 -0.000 0.000 0.255 125 Q C -0.721 175.110 176.000 -0.281 0.000 0.864 125 Q CA -0.291 55.427 55.803 -0.141 0.000 0.968 125 Q CB 0.566 29.219 28.738 -0.142 0.000 1.130 125 Q HN 0.613 nan 8.270 nan 0.000 0.556 126 Y N 0.101 120.351 120.300 -0.083 0.000 2.308 126 Y HA 0.525 5.075 4.550 -0.000 0.000 0.329 126 Y C 0.888 176.716 175.900 -0.121 0.000 1.111 126 Y CA -0.341 57.696 58.100 -0.105 0.000 1.179 126 Y CB 1.419 39.793 38.460 -0.142 0.000 1.201 126 Y HN 0.088 nan 8.280 nan 0.000 0.483 127 G N 0.352 109.167 108.800 0.026 0.000 2.634 127 G HA2 0.398 4.358 3.960 -0.000 0.000 0.255 127 G HA3 0.398 4.358 3.960 -0.000 0.000 0.255 127 G C 0.692 175.579 174.900 -0.022 0.000 1.205 127 G CA -0.135 44.958 45.100 -0.011 0.000 0.884 127 G HN 1.276 nan 8.290 nan 0.000 0.549 128 G N -2.319 106.458 108.800 -0.038 0.000 2.160 128 G HA2 0.096 4.056 3.960 -0.000 0.000 0.244 128 G HA3 0.096 4.056 3.960 -0.000 0.000 0.244 128 G C -0.099 174.750 174.900 -0.085 0.000 1.022 128 G CA 0.389 45.459 45.100 -0.050 0.000 0.741 128 G HN 1.712 nan 8.290 nan 0.000 0.508 129 V N -0.029 119.828 119.914 -0.096 0.000 2.966 129 V HA 0.646 4.766 4.120 -0.000 0.000 0.288 129 V C -0.053 175.998 176.094 -0.071 0.000 1.380 129 V CA -0.506 61.710 62.300 -0.140 0.000 0.966 129 V CB 1.930 33.527 31.823 -0.377 0.000 1.115 129 V HN 0.933 nan 8.190 nan 0.000 0.436 130 R N 4.710 125.193 120.500 -0.028 0.000 2.598 130 R HA 0.800 5.140 4.340 -0.000 0.000 0.279 130 R C -2.805 173.502 176.300 0.010 0.000 0.984 130 R CA -1.859 54.237 56.100 -0.007 0.000 0.999 130 R CB 1.181 31.478 30.300 -0.006 0.000 1.114 130 R HN 0.371 nan 8.270 nan 0.000 0.493 131 P HA -0.070 nan 4.420 nan 0.000 0.270 131 P C -1.106 176.158 177.300 -0.061 0.000 1.227 131 P CA 0.072 63.194 63.100 0.038 0.000 0.788 131 P CB 0.198 31.933 31.700 0.059 0.000 0.926 132 Y N -0.421 119.879 120.300 -0.001 0.000 2.359 132 Y HA 0.346 4.896 4.550 0.000 0.000 0.330 132 Y C 1.793 177.687 175.900 -0.009 0.000 1.143 132 Y CA 0.305 58.381 58.100 -0.040 0.000 1.318 132 Y CB 0.177 38.573 38.460 -0.107 0.000 1.234 132 Y HN 0.367 nan 8.280 nan 0.000 0.522 133 G N 2.850 111.737 108.800 0.145 0.000 3.939 133 G HA2 0.446 4.406 3.960 -0.000 0.000 0.268 133 G HA3 0.446 4.406 3.960 -0.000 0.000 0.268 133 G C -1.044 173.903 174.900 0.079 0.000 1.172 133 G CA -0.125 45.031 45.100 0.094 0.000 1.614 133 G HN 0.389 nan 8.290 nan 0.000 0.639 134 V N -0.277 119.686 119.914 0.082 0.000 2.841 134 V HA 0.628 4.748 4.120 -0.000 0.000 0.310 134 V C -0.317 175.787 176.094 0.017 0.000 1.090 134 V CA -0.788 61.533 62.300 0.035 0.000 0.930 134 V CB 2.224 34.053 31.823 0.010 0.000 1.014 134 V HN 0.253 nan 8.190 nan 0.000 0.425 135 S N 3.299 118.995 115.700 -0.007 0.000 2.513 135 S HA 0.890 5.360 4.470 -0.000 0.000 0.299 135 S C -1.010 173.555 174.600 -0.058 0.000 1.087 135 S CA -0.457 57.735 58.200 -0.014 0.000 1.012 135 S CB 1.449 64.645 63.200 -0.006 0.000 1.044 135 S HN 0.471 nan 8.310 nan 0.000 0.485 136 L N 2.865 124.050 121.223 -0.063 0.000 2.341 136 L HA 0.684 5.024 4.340 -0.000 0.000 0.267 136 L C -0.709 176.080 176.870 -0.136 0.000 1.009 136 L CA -0.395 54.333 54.840 -0.187 0.000 0.819 136 L CB 1.252 43.108 42.059 -0.338 0.000 1.323 136 L HN 0.533 nan 8.230 nan 0.000 0.425 137 I N 1.360 121.793 120.570 -0.227 0.000 2.433 137 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 137 I C -1.156 174.831 176.117 -0.218 0.000 1.001 137 I CA -0.283 60.963 61.300 -0.089 0.000 1.119 137 I CB 1.624 39.582 38.000 -0.069 0.000 1.289 137 I HN 0.337 nan 8.210 nan 0.000 0.438 138 F N 4.499 124.526 119.950 0.129 0.000 2.458 138 F HA 0.751 5.278 4.527 -0.000 0.000 0.336 138 F C 0.314 176.235 175.800 0.201 0.000 1.114 138 F CA -0.526 57.561 58.000 0.145 0.000 0.987 138 F CB 1.933 41.023 39.000 0.150 0.000 1.130 138 F HN 0.405 nan 8.300 nan 0.000 0.458 139 A N 2.057 125.093 122.820 0.359 0.000 2.422 139 A HA 0.941 5.261 4.320 -0.000 0.000 0.302 139 A C -0.459 177.372 177.584 0.411 0.000 1.041 139 A CA -0.122 52.115 52.037 0.334 0.000 0.708 139 A CB 1.513 20.677 19.000 0.274 0.000 1.257 139 A HN 1.091 nan 8.150 nan 0.000 0.414 140 G N -0.089 108.896 108.800 0.309 0.000 2.427 140 G HA2 0.538 4.498 3.960 -0.000 0.000 0.306 140 G HA3 0.538 4.498 3.960 -0.000 0.000 0.306 140 G C -1.846 173.140 174.900 0.142 0.000 1.280 140 G CA -0.503 44.770 45.100 0.287 0.000 0.837 140 G HN 0.832 nan 8.290 nan 0.000 0.482 141 I N 1.721 122.370 120.570 0.131 0.000 2.466 141 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 141 I C -0.808 175.330 176.117 0.036 0.000 1.026 141 I CA -0.755 60.575 61.300 0.049 0.000 1.078 141 I CB 2.185 40.186 38.000 0.002 0.000 1.249 141 I HN 0.772 nan 8.210 nan 0.000 0.429 142 D N 3.503 123.910 120.400 0.012 0.000 2.726 142 D HA 0.204 4.844 4.640 -0.000 0.000 0.241 142 D C 0.363 176.631 176.300 -0.052 0.000 1.150 142 D CA -0.389 53.599 54.000 -0.021 0.000 1.089 142 D CB 0.452 41.260 40.800 0.013 0.000 1.260 142 D HN 0.402 nan 8.370 nan 0.000 0.637 143 Q N -1.119 118.649 119.800 -0.053 0.000 2.435 143 Q HA 0.128 4.468 4.340 -0.000 0.000 0.207 143 Q C 1.526 177.503 176.000 -0.039 0.000 0.956 143 Q CA 0.510 56.279 55.803 -0.056 0.000 0.917 143 Q CB -0.025 28.677 28.738 -0.059 0.000 0.997 143 Q HN 0.401 nan 8.270 nan 0.000 0.497 144 I N -0.788 119.768 120.570 -0.023 0.000 2.703 144 I HA 0.052 4.222 4.170 -0.000 0.000 0.259 144 I C 1.107 177.212 176.117 -0.020 0.000 1.151 144 I CA 0.918 62.209 61.300 -0.015 0.000 1.470 144 I CB 0.443 38.446 38.000 0.005 0.000 1.112 144 I HN 0.189 nan 8.210 nan 0.000 0.437 145 G N -0.795 107.992 108.800 -0.022 0.000 2.350 145 G HA2 0.093 4.053 3.960 -0.000 0.000 0.282 145 G HA3 0.093 4.053 3.960 -0.000 0.000 0.282 145 G C -3.056 171.827 174.900 -0.029 0.000 1.314 145 G CA -1.050 44.029 45.100 -0.035 0.000 0.915 145 G HN -0.254 nan 8.290 nan 0.000 0.499 146 P HA 0.439 nan 4.420 nan 0.000 0.268 146 P C -0.583 176.703 177.300 -0.024 0.000 1.204 146 P CA 0.018 63.084 63.100 -0.058 0.000 0.768 146 P CB 0.564 32.180 31.700 -0.139 0.000 0.842 147 R N 2.411 122.929 120.500 0.031 0.000 2.750 147 R HA 0.732 5.072 4.340 -0.000 0.000 0.281 147 R C -1.216 175.117 176.300 0.055 0.000 0.972 147 R CA -1.086 55.034 56.100 0.033 0.000 0.912 147 R CB 1.498 31.932 30.300 0.223 0.000 1.187 147 R HN 0.365 nan 8.270 nan 0.000 0.464 148 L N 2.093 123.258 121.223 -0.098 0.000 2.482 148 L HA 0.578 4.918 4.340 -0.000 0.000 0.269 148 L C -1.776 175.027 176.870 -0.112 0.000 0.967 148 L CA -0.323 54.526 54.840 0.014 0.000 0.851 148 L CB 1.251 43.323 42.059 0.023 0.000 1.242 148 L HN 0.525 nan 8.230 nan 0.000 0.404 149 F N 2.383 122.476 119.950 0.239 0.000 2.603 149 F HA 0.654 5.181 4.527 -0.000 0.000 0.317 149 F C -0.267 175.718 175.800 0.309 0.000 1.066 149 F CA -0.506 57.659 58.000 0.275 0.000 0.941 149 F CB 2.047 41.170 39.000 0.206 0.000 1.291 149 F HN 0.607 nan 8.300 nan 0.000 0.472 150 D N -0.176 120.552 120.400 0.547 0.000 2.497 150 D HA 0.594 5.234 4.640 -0.000 0.000 0.243 150 D C -1.399 175.097 176.300 0.327 0.000 1.039 150 D CA -0.775 53.440 54.000 0.358 0.000 1.052 150 D CB 1.794 42.710 40.800 0.194 0.000 1.344 150 D HN 0.664 nan 8.370 nan 0.000 0.553 151 C N 1.600 121.034 119.300 0.223 0.000 2.931 151 C HA 0.593 5.053 4.460 -0.000 0.000 0.370 151 C C -1.802 173.251 174.990 0.105 0.000 1.071 151 C CA -0.409 58.716 59.018 0.178 0.000 1.266 151 C CB 0.462 28.345 27.740 0.238 0.000 1.691 151 C HN 0.826 nan 8.230 nan 0.000 0.511 152 D N 4.607 125.057 120.400 0.084 0.000 2.525 152 D HA 0.573 5.213 4.640 -0.000 0.000 0.249 152 D C -2.180 174.151 176.300 0.052 0.000 1.072 152 D CA -1.632 52.403 54.000 0.060 0.000 1.067 152 D CB 0.867 41.703 40.800 0.060 0.000 1.282 152 D HN 0.218 nan 8.370 nan 0.000 0.587 153 P HA -0.075 nan 4.420 nan 0.000 0.218 153 P C 0.958 178.298 177.300 0.067 0.000 1.146 153 P CA 2.403 65.546 63.100 0.072 0.000 0.820 153 P CB 0.000 31.741 31.700 0.068 0.000 0.778 154 A N -1.239 121.608 122.820 0.044 0.000 2.169 154 A HA 0.367 4.687 4.320 -0.000 0.000 0.212 154 A C 1.744 179.352 177.584 0.041 0.000 1.153 154 A CA 0.977 53.034 52.037 0.032 0.000 0.756 154 A CB -1.181 17.827 19.000 0.013 0.000 0.813 154 A HN 0.252 nan 8.150 nan 0.000 0.471 155 G N -1.290 107.536 108.800 0.043 0.000 2.136 155 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.242 155 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.242 155 G C 0.287 175.210 174.900 0.039 0.000 0.989 155 G CA 0.389 45.509 45.100 0.035 0.000 0.682 155 G HN 0.585 nan 8.290 nan 0.000 0.522 156 T N 1.531 116.114 114.554 0.048 0.000 2.794 156 T HA 0.546 4.896 4.350 -0.000 0.000 0.296 156 T C 0.781 175.532 174.700 0.085 0.000 0.949 156 T CA 0.578 62.712 62.100 0.056 0.000 1.101 156 T CB 1.099 69.999 68.868 0.053 0.000 0.905 156 T HN 0.937 nan 8.240 nan 0.000 0.516 157 I N 1.060 121.683 120.570 0.089 0.000 2.740 157 I HA 0.744 4.914 4.170 -0.000 0.000 0.303 157 I C -0.995 175.210 176.117 0.147 0.000 1.044 157 I CA -1.120 60.267 61.300 0.145 0.000 1.064 157 I CB 2.375 40.449 38.000 0.122 0.000 1.249 157 I HN 0.430 nan 8.210 nan 0.000 0.433 158 N N 2.673 121.494 118.700 0.201 0.000 2.235 158 N HA 0.318 5.058 4.740 -0.000 0.000 0.293 158 N C -1.643 173.848 175.510 -0.032 0.000 1.083 158 N CA -0.790 52.250 53.050 -0.017 0.000 0.801 158 N CB 2.415 40.737 38.487 -0.274 0.000 1.559 158 N HN 0.690 nan 8.380 nan 0.000 0.472 159 E N 1.314 121.347 120.200 -0.278 0.000 2.249 159 E HA 0.301 4.651 4.350 -0.000 0.000 0.280 159 E C -1.267 174.983 176.600 -0.582 0.000 1.016 159 E CA -0.252 55.788 56.400 -0.600 0.000 0.830 159 E CB 0.724 29.993 29.700 -0.719 0.000 1.081 159 E HN 0.446 nan 8.360 nan 0.000 0.395 160 Y N 1.693 121.825 120.300 -0.280 0.000 2.602 160 Y HA 0.264 4.814 4.550 -0.000 0.000 0.342 160 Y C 0.851 176.638 175.900 -0.188 0.000 1.029 160 Y CA -0.773 57.217 58.100 -0.184 0.000 1.080 160 Y CB 1.735 40.111 38.460 -0.140 0.000 1.284 160 Y HN 0.444 nan 8.280 nan 0.000 0.485 161 K N 1.059 121.461 120.400 0.003 0.000 2.211 161 K HA 0.475 4.795 4.320 -0.000 0.000 0.201 161 K C -0.254 176.181 176.600 -0.275 0.000 1.052 161 K CA 0.790 57.011 56.287 -0.109 0.000 0.973 161 K CB 0.494 32.916 32.500 -0.130 0.000 0.766 161 K HN 0.561 nan 8.250 nan 0.000 0.466 162 A N 0.262 122.915 122.820 -0.277 0.000 2.589 162 A HA 0.600 4.920 4.320 -0.000 0.000 0.296 162 A C -0.927 176.496 177.584 -0.268 0.000 1.062 162 A CA -0.518 51.318 52.037 -0.334 0.000 0.686 162 A CB 2.053 20.667 19.000 -0.644 0.000 1.282 162 A HN -0.053 nan 8.150 nan 0.000 0.404 163 T N -0.758 113.617 114.554 -0.298 0.000 2.733 163 T HA 0.795 5.145 4.350 -0.000 0.000 0.312 163 T C -1.470 173.056 174.700 -0.290 0.000 1.590 163 T CA 0.445 62.265 62.100 -0.467 0.000 1.005 163 T CB 1.407 69.611 68.868 -1.106 0.000 1.528 163 T HN 2.431 nan 8.240 nan 0.000 0.496 164 A N 1.503 124.161 122.820 -0.269 0.000 2.587 164 A HA 0.938 5.258 4.320 -0.000 0.000 0.293 164 A C -1.222 176.279 177.584 -0.139 0.000 1.087 164 A CA -0.769 51.169 52.037 -0.165 0.000 0.692 164 A CB 1.126 20.059 19.000 -0.112 0.000 1.291 164 A HN 1.250 nan 8.150 nan 0.000 0.407 165 I N -2.197 118.312 120.570 -0.101 0.000 3.174 165 I HA 0.956 5.126 4.170 -0.000 0.000 0.313 165 I C 0.312 176.394 176.117 -0.057 0.000 1.155 165 I CA -0.419 60.837 61.300 -0.073 0.000 0.977 165 I CB 2.020 39.977 38.000 -0.071 0.000 1.248 165 I HN 2.090 nan 8.210 nan 0.000 0.453 166 G N 2.231 111.008 108.800 -0.040 0.000 2.610 166 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.304 166 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.304 166 G C 0.310 175.196 174.900 -0.024 0.000 1.309 166 G CA 0.030 45.111 45.100 -0.033 0.000 0.906 166 G HN 1.404 nan 8.290 nan 0.000 0.521 167 S N -0.945 114.743 115.700 -0.021 0.000 2.368 167 S HA 0.093 4.563 4.470 -0.000 0.000 0.225 167 S C 2.331 176.923 174.600 -0.014 0.000 1.030 167 S CA 2.122 60.313 58.200 -0.014 0.000 0.999 167 S CB -0.470 62.723 63.200 -0.012 0.000 0.844 167 S HN 2.198 nan 8.310 nan 0.000 0.459 168 G N 1.366 110.153 108.800 -0.023 0.000 3.210 168 G HA2 0.108 4.068 3.960 -0.000 0.000 0.220 168 G HA3 0.108 4.068 3.960 -0.000 0.000 0.220 168 G C 0.953 175.838 174.900 -0.025 0.000 1.200 168 G CA -0.017 45.069 45.100 -0.023 0.000 0.834 168 G HN 0.542 nan 8.290 nan 0.000 0.524 169 K N 0.709 121.093 120.400 -0.026 0.000 2.015 169 K HA -0.207 4.113 4.320 -0.000 0.000 0.216 169 K C 1.694 178.284 176.600 -0.016 0.000 1.052 169 K CA 2.010 58.278 56.287 -0.032 0.000 0.937 169 K CB -0.090 32.392 32.500 -0.029 0.000 0.719 169 K HN 0.145 nan 8.250 nan 0.000 0.446 170 D N 0.058 120.457 120.400 -0.001 0.000 2.144 170 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 170 D C 1.790 178.107 176.300 0.027 0.000 0.984 170 D CA 1.330 55.338 54.000 0.014 0.000 0.834 170 D CB -0.334 40.477 40.800 0.018 0.000 0.955 170 D HN 0.409 nan 8.370 nan 0.000 0.465 171 A N 0.689 123.524 122.820 0.025 0.000 1.851 171 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 171 A C 2.537 180.162 177.584 0.069 0.000 1.195 171 A CA 1.734 53.797 52.037 0.044 0.000 0.622 171 A CB -1.018 17.996 19.000 0.024 0.000 0.831 171 A HN 0.130 nan 8.150 nan 0.000 0.444 172 V N -0.397 119.532 119.914 0.024 0.000 2.317 172 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 172 V C 2.504 178.646 176.094 0.081 0.000 1.065 172 V CA 2.229 64.540 62.300 0.018 0.000 1.049 172 V CB -0.815 30.981 31.823 -0.045 0.000 0.651 172 V HN 0.381 nan 8.190 nan 0.000 0.450 173 V N -0.577 119.366 119.914 0.048 0.000 2.535 173 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 173 V C 2.454 178.595 176.094 0.078 0.000 1.045 173 V CA 1.802 64.127 62.300 0.041 0.000 1.058 173 V CB -0.135 31.688 31.823 -0.000 0.000 0.689 173 V HN 0.579 nan 8.190 nan 0.000 0.461 174 S N 0.401 116.152 115.700 0.085 0.000 2.353 174 S HA -0.250 4.220 4.470 -0.000 0.000 0.222 174 S C 1.823 176.488 174.600 0.109 0.000 1.035 174 S CA 2.090 60.339 58.200 0.083 0.000 1.025 174 S CB -0.560 62.688 63.200 0.079 0.000 0.902 174 S HN 0.571 nan 8.310 nan 0.000 0.440 175 F N 2.136 122.095 119.950 0.015 0.000 2.095 175 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 175 F C 1.873 177.699 175.800 0.043 0.000 1.104 175 F CA 1.309 59.323 58.000 0.024 0.000 1.232 175 F CB -0.397 38.614 39.000 0.017 0.000 0.987 175 F HN 0.083 nan 8.300 nan 0.000 0.475 176 L N -0.129 121.297 121.223 0.338 0.000 2.156 176 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 176 L C 2.396 179.353 176.870 0.144 0.000 1.095 176 L CA 1.088 56.087 54.840 0.265 0.000 0.770 176 L CB -0.692 41.481 42.059 0.190 0.000 0.914 176 L HN 0.157 nan 8.230 nan 0.000 0.439 177 E N 0.216 120.465 120.200 0.082 0.000 2.051 177 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 177 E C 2.310 178.924 176.600 0.023 0.000 0.991 177 E CA 1.141 57.574 56.400 0.056 0.000 0.799 177 E CB -0.087 29.637 29.700 0.040 0.000 0.748 177 E HN 0.511 nan 8.360 nan 0.000 0.449 178 R N 0.589 121.061 120.500 -0.046 0.000 2.070 178 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 178 R C 2.127 178.354 176.300 -0.122 0.000 1.138 178 R CA 1.083 57.118 56.100 -0.108 0.000 0.936 178 R CB -0.112 30.067 30.300 -0.201 0.000 0.839 178 R HN 0.138 nan 8.270 nan 0.000 0.429 179 E N -0.110 119.972 120.200 -0.197 0.000 2.400 179 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 179 E C 0.007 176.616 176.600 0.014 0.000 1.012 179 E CA -0.006 56.291 56.400 -0.172 0.000 0.875 179 E CB -0.029 29.422 29.700 -0.415 0.000 0.859 179 E HN 0.234 nan 8.360 nan 0.000 0.498 180 Y N 2.242 122.542 120.300 -0.001 0.000 2.442 180 Y HA 0.152 4.702 4.550 -0.000 0.000 0.330 180 Y C -0.180 175.740 175.900 0.033 0.000 1.129 180 Y CA 0.056 58.185 58.100 0.048 0.000 1.365 180 Y CB 0.383 38.883 38.460 0.067 0.000 1.233 180 Y HN -0.350 nan 8.280 nan 0.000 0.529 181 K N 4.540 124.491 120.400 -0.748 0.000 2.375 181 K HA 0.292 4.612 4.320 -0.000 0.000 0.249 181 K C -1.012 175.038 176.600 -0.918 0.000 0.942 181 K CA -0.735 55.187 56.287 -0.608 0.000 0.806 181 K CB 1.435 33.781 32.500 -0.258 0.000 1.227 181 K HN 0.693 nan 8.250 nan 0.000 0.430 182 E N 1.297 121.227 120.200 -0.450 0.000 2.404 182 E HA 0.047 4.396 4.350 -0.000 0.000 0.261 182 E C -0.445 176.095 176.600 -0.101 0.000 1.074 182 E CA 0.128 56.416 56.400 -0.185 0.000 0.917 182 E CB 0.156 29.867 29.700 0.020 0.000 0.965 182 E HN 0.606 nan 8.360 nan 0.000 0.433 183 N N -0.242 118.462 118.700 0.007 0.000 2.782 183 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 183 N C -0.711 174.838 175.510 0.065 0.000 1.101 183 N CA -0.160 52.919 53.050 0.048 0.000 0.764 183 N CB -1.351 37.151 38.487 0.024 0.000 1.122 183 N HN 0.331 nan 8.380 nan 0.000 0.561 184 L N 0.457 121.713 121.223 0.054 0.000 2.483 184 L HA 0.233 4.573 4.340 -0.000 0.000 0.275 184 L C -1.576 175.376 176.870 0.136 0.000 1.220 184 L CA -1.303 53.569 54.840 0.055 0.000 0.833 184 L CB -0.054 42.008 42.059 0.006 0.000 1.102 184 L HN -0.158 nan 8.230 nan 0.000 0.490 185 P HA -0.032 nan 4.420 nan 0.000 0.270 185 P C 0.427 177.681 177.300 -0.076 0.000 1.223 185 P CA -0.188 62.962 63.100 0.083 0.000 0.785 185 P CB 0.532 32.262 31.700 0.049 0.000 0.923 186 E N 1.820 121.899 120.200 -0.202 0.000 2.070 186 E HA -0.302 4.048 4.350 -0.000 0.000 0.197 186 E C 1.704 178.103 176.600 -0.336 0.000 1.004 186 E CA 1.581 57.564 56.400 -0.694 0.000 0.805 186 E CB -0.071 29.387 29.700 -0.405 0.000 0.744 186 E HN 0.317 nan 8.360 nan 0.000 0.451 187 K N 0.242 120.609 120.400 -0.055 0.000 2.026 187 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 187 K C 1.998 178.671 176.600 0.122 0.000 1.048 187 K CA 1.819 58.193 56.287 0.145 0.000 0.929 187 K CB 0.033 32.627 32.500 0.156 0.000 0.713 187 K HN 0.186 nan 8.250 nan 0.000 0.439 188 E N -0.025 120.194 120.200 0.032 0.000 2.072 188 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 188 E C 2.056 178.652 176.600 -0.007 0.000 0.985 188 E CA 0.905 57.324 56.400 0.032 0.000 0.801 188 E CB -0.121 29.590 29.700 0.020 0.000 0.750 188 E HN 0.394 nan 8.360 nan 0.000 0.452 189 A N 1.581 124.350 122.820 -0.084 0.000 1.883 189 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 189 A C 2.611 180.111 177.584 -0.141 0.000 1.186 189 A CA 1.414 53.396 52.037 -0.091 0.000 0.624 189 A CB -0.874 18.029 19.000 -0.163 0.000 0.822 189 A HN 0.108 nan 8.150 nan 0.000 0.444 190 V N -0.295 119.456 119.914 -0.272 0.000 2.252 190 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 190 V C 2.737 178.664 176.094 -0.279 0.000 1.056 190 V CA 2.615 64.662 62.300 -0.421 0.000 1.022 190 V CB -1.481 29.834 31.823 -0.847 0.000 0.641 190 V HN 0.613 nan 8.190 nan 0.000 0.445 191 T N 0.413 114.926 114.554 -0.068 0.000 2.635 191 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 191 T C 1.901 176.622 174.700 0.036 0.000 1.040 191 T CA 2.109 64.263 62.100 0.090 0.000 1.156 191 T CB -0.452 68.523 68.868 0.178 0.000 0.863 191 T HN 0.297 nan 8.240 nan 0.000 0.430 192 L N 1.321 122.574 121.223 0.049 0.000 2.013 192 L HA -0.030 4.310 4.340 -0.000 0.000 0.212 192 L C 2.565 179.450 176.870 0.026 0.000 1.073 192 L CA 2.344 57.250 54.840 0.110 0.000 0.753 192 L CB -1.318 40.829 42.059 0.146 0.000 0.890 192 L HN 0.315 nan 8.230 nan 0.000 0.432 193 G N -0.236 108.544 108.800 -0.033 0.000 2.421 193 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 193 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 193 G C 1.569 176.370 174.900 -0.165 0.000 1.171 193 G CA 0.917 45.959 45.100 -0.097 0.000 0.775 193 G HN 0.377 nan 8.290 nan 0.000 0.543 194 I N 1.341 121.816 120.570 -0.158 0.000 2.163 194 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 194 I C 2.575 178.593 176.117 -0.165 0.000 1.085 194 I CA 1.732 62.949 61.300 -0.137 0.000 1.347 194 I CB -0.902 37.054 38.000 -0.073 0.000 1.044 194 I HN 0.271 nan 8.210 nan 0.000 0.408 195 K N 1.180 121.475 120.400 -0.176 0.000 2.057 195 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 195 K C 2.214 178.397 176.600 -0.695 0.000 1.049 195 K CA 1.699 57.821 56.287 -0.275 0.000 0.931 195 K CB -0.114 32.332 32.500 -0.091 0.000 0.714 195 K HN 0.233 nan 8.250 nan 0.000 0.440 196 A N 1.056 123.344 122.820 -0.887 0.000 1.908 196 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 196 A C 2.074 179.341 177.584 -0.528 0.000 1.181 196 A CA 1.523 52.897 52.037 -1.105 0.000 0.627 196 A CB -0.685 18.025 19.000 -0.482 0.000 0.818 196 A HN 0.400 nan 8.150 nan 0.000 0.445 197 L N -0.323 120.703 121.223 -0.328 0.000 2.056 197 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 197 L C 2.232 178.999 176.870 -0.171 0.000 1.078 197 L CA 2.143 56.864 54.840 -0.198 0.000 0.749 197 L CB -0.525 41.443 42.059 -0.152 0.000 0.901 197 L HN 0.335 nan 8.230 nan 0.000 0.433 198 K N -0.686 119.601 120.400 -0.187 0.000 2.057 198 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 198 K C 2.217 178.752 176.600 -0.108 0.000 1.049 198 K CA 1.609 57.821 56.287 -0.124 0.000 0.931 198 K CB -0.290 32.149 32.500 -0.101 0.000 0.714 198 K HN 0.589 nan 8.250 nan 0.000 0.440 199 S N 0.762 116.363 115.700 -0.165 0.000 2.420 199 S HA -0.184 4.286 4.470 -0.000 0.000 0.237 199 S C 1.970 176.552 174.600 -0.030 0.000 1.023 199 S CA 1.828 59.986 58.200 -0.069 0.000 0.991 199 S CB -0.458 62.712 63.200 -0.049 0.000 0.792 199 S HN 0.347 nan 8.310 nan 0.000 0.488 200 S N 0.729 116.393 115.700 -0.061 0.000 2.489 200 S HA 0.217 4.687 4.470 -0.000 0.000 0.228 200 S C 0.566 175.151 174.600 -0.026 0.000 0.995 200 S CA -0.300 57.879 58.200 -0.035 0.000 0.934 200 S CB -0.603 62.568 63.200 -0.049 0.000 0.771 200 S HN 0.305 nan 8.310 nan 0.000 0.522 201 L N 2.431 123.635 121.223 -0.031 0.000 2.436 201 L HA 0.469 4.809 4.340 -0.000 0.000 0.265 201 L C 0.480 177.344 176.870 -0.010 0.000 1.168 201 L CA -0.206 54.620 54.840 -0.023 0.000 0.815 201 L CB -0.054 41.989 42.059 -0.027 0.000 1.109 201 L HN 0.187 nan 8.230 nan 0.000 0.462 202 E N 1.688 121.884 120.200 -0.007 0.000 2.414 202 E HA 0.026 4.376 4.350 -0.000 0.000 0.263 202 E C -0.106 176.493 176.600 -0.002 0.000 1.000 202 E CA -0.061 56.338 56.400 -0.002 0.000 0.914 202 E CB 0.311 30.010 29.700 -0.002 0.000 0.948 202 E HN 0.387 nan 8.360 nan 0.000 0.444 203 E N 2.530 122.732 120.200 0.003 0.000 2.418 203 E HA 0.100 4.450 4.350 -0.000 0.000 0.261 203 E C 0.977 177.578 176.600 0.002 0.000 1.070 203 E CA 0.493 56.896 56.400 0.004 0.000 0.931 203 E CB 0.737 30.442 29.700 0.008 0.000 0.954 203 E HN 0.644 nan 8.360 nan 0.000 0.439 204 G N 2.415 111.217 108.800 0.002 0.000 2.458 204 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.237 204 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.237 204 G C 0.263 175.162 174.900 -0.001 0.000 1.113 204 G CA 0.483 45.583 45.100 0.001 0.000 0.655 204 G HN 0.738 nan 8.290 nan 0.000 0.513 205 E N 1.788 121.987 120.200 -0.003 0.000 2.351 205 E HA 0.368 4.718 4.350 -0.000 0.000 0.266 205 E C 0.251 176.846 176.600 -0.008 0.000 1.031 205 E CA -0.055 56.341 56.400 -0.006 0.000 0.911 205 E CB 0.260 29.955 29.700 -0.008 0.000 0.986 205 E HN 0.545 nan 8.360 nan 0.000 0.446 206 E N 3.423 123.619 120.200 -0.007 0.000 2.280 206 E HA 0.274 4.624 4.350 -0.000 0.000 0.261 206 E C -1.123 175.470 176.600 -0.012 0.000 1.088 206 E CA -0.919 55.477 56.400 -0.007 0.000 0.915 206 E CB 0.976 30.674 29.700 -0.004 0.000 1.141 206 E HN 0.345 nan 8.360 nan 0.000 0.433 207 L N 3.464 124.680 121.223 -0.012 0.000 2.295 207 L HA 0.273 4.612 4.340 -0.000 0.000 0.281 207 L C -0.314 176.550 176.870 -0.009 0.000 1.018 207 L CA -0.271 54.559 54.840 -0.016 0.000 0.841 207 L CB 0.546 42.590 42.059 -0.025 0.000 1.218 207 L HN 0.394 nan 8.230 nan 0.000 0.424 208 K N 3.971 124.366 120.400 -0.009 0.000 2.155 208 K HA 0.664 4.984 4.320 -0.000 0.000 0.237 208 K C 0.149 176.747 176.600 -0.003 0.000 1.040 208 K CA -0.281 56.004 56.287 -0.004 0.000 0.912 208 K CB 0.391 32.889 32.500 -0.004 0.000 1.137 208 K HN 0.615 nan 8.250 nan 0.000 0.498 209 A N 2.398 125.221 122.820 0.005 0.000 2.504 209 A HA 0.051 4.371 4.320 -0.000 0.000 0.280 209 A C -1.792 175.788 177.584 -0.006 0.000 1.125 209 A CA -0.711 51.331 52.037 0.009 0.000 0.873 209 A CB -1.355 17.655 19.000 0.017 0.000 0.997 209 A HN 0.556 nan 8.150 nan 0.000 0.542 210 P HA 0.253 nan 4.420 nan 0.000 0.274 210 P C -0.287 176.986 177.300 -0.044 0.000 1.246 210 P CA -0.365 62.709 63.100 -0.043 0.000 0.795 210 P CB 0.733 32.393 31.700 -0.067 0.000 1.006 211 E N 0.475 120.640 120.200 -0.058 0.000 2.331 211 E HA 0.465 4.815 4.350 -0.000 0.000 0.272 211 E C -0.307 176.225 176.600 -0.114 0.000 1.036 211 E CA -0.288 56.076 56.400 -0.060 0.000 0.864 211 E CB 0.519 30.186 29.700 -0.056 0.000 1.035 211 E HN 0.357 nan 8.360 nan 0.000 0.408 212 I N 1.515 122.000 120.570 -0.141 0.000 2.607 212 I HA 0.578 4.748 4.170 -0.000 0.000 0.290 212 I C -0.911 175.062 176.117 -0.239 0.000 1.129 212 I CA -0.792 60.320 61.300 -0.312 0.000 1.042 212 I CB 2.039 39.656 38.000 -0.638 0.000 1.242 212 I HN 0.499 nan 8.210 nan 0.000 0.421 213 A N 3.932 126.661 122.820 -0.152 0.000 2.515 213 A HA 0.926 5.246 4.320 -0.000 0.000 0.298 213 A C -0.746 176.968 177.584 0.217 0.000 1.059 213 A CA -0.500 51.603 52.037 0.111 0.000 0.698 213 A CB 2.046 21.127 19.000 0.134 0.000 1.289 213 A HN 0.742 nan 8.150 nan 0.000 0.404 214 S N 0.824 116.740 115.700 0.360 0.000 2.588 214 S HA 0.856 5.326 4.470 -0.000 0.000 0.275 214 S C -0.899 173.703 174.600 0.004 0.000 1.130 214 S CA -0.576 57.790 58.200 0.277 0.000 0.855 214 S CB 1.478 64.876 63.200 0.330 0.000 1.116 214 S HN 1.433 nan 8.310 nan 0.000 0.472 215 I N 1.637 122.090 120.570 -0.195 0.000 2.722 215 I HA 0.663 4.833 4.170 -0.000 0.000 0.295 215 I C -1.102 174.930 176.117 -0.142 0.000 1.161 215 I CA -0.321 60.771 61.300 -0.346 0.000 1.032 215 I CB 2.357 39.808 38.000 -0.916 0.000 1.244 215 I HN 1.094 nan 8.210 nan 0.000 0.421 216 T N 3.254 117.770 114.554 -0.064 0.000 2.887 216 T HA 0.548 4.897 4.350 -0.000 0.000 0.288 216 T C -0.350 174.323 174.700 -0.045 0.000 1.021 216 T CA -0.728 61.334 62.100 -0.065 0.000 1.000 216 T CB 1.659 70.550 68.868 0.039 0.000 1.034 216 T HN 0.288 nan 8.240 nan 0.000 0.467 217 V N 2.521 122.397 119.914 -0.064 0.000 2.625 217 V HA 0.349 4.469 4.120 -0.000 0.000 0.305 217 V C 1.855 177.943 176.094 -0.010 0.000 1.055 217 V CA 1.697 63.971 62.300 -0.043 0.000 1.209 217 V CB -0.239 31.551 31.823 -0.055 0.000 0.877 217 V HN 1.564 nan 8.190 nan 0.000 0.489 218 G N 3.559 112.358 108.800 -0.002 0.000 2.195 218 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.246 218 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.246 218 G C 0.156 175.100 174.900 0.075 0.000 0.984 218 G CA 0.169 45.282 45.100 0.021 0.000 0.633 218 G HN 0.631 nan 8.290 nan 0.000 0.525 219 N N -0.243 118.519 118.700 0.103 0.000 2.545 219 N HA 0.566 5.306 4.740 -0.000 0.000 0.289 219 N C -0.256 175.382 175.510 0.213 0.000 1.279 219 N CA -0.548 52.582 53.050 0.132 0.000 0.824 219 N CB 1.233 39.761 38.487 0.069 0.000 1.395 219 N HN 0.254 nan 8.380 nan 0.000 0.526 220 K N 0.009 120.467 120.400 0.096 0.000 2.139 220 K HA 0.324 4.644 4.320 -0.000 0.000 0.243 220 K C -0.626 175.973 176.600 -0.001 0.000 0.983 220 K CA -0.527 55.729 56.287 -0.052 0.000 0.890 220 K CB 0.824 33.246 32.500 -0.130 0.000 1.090 220 K HN 0.379 nan 8.250 nan 0.000 0.445 221 Y N 1.646 121.916 120.300 -0.051 0.000 2.610 221 Y HA -0.077 4.473 4.550 -0.000 0.000 0.332 221 Y C 0.643 176.565 175.900 0.038 0.000 1.201 221 Y CA 0.401 58.514 58.100 0.021 0.000 1.465 221 Y CB 0.505 38.968 38.460 0.005 0.000 1.283 221 Y HN 0.443 nan 8.280 nan 0.000 0.563 222 R N 3.144 123.801 120.500 0.262 0.000 2.514 222 R HA 0.652 4.992 4.340 -0.000 0.000 0.301 222 R C -1.783 174.702 176.300 0.308 0.000 0.962 222 R CA -0.821 55.415 56.100 0.227 0.000 0.882 222 R CB 1.008 31.394 30.300 0.144 0.000 1.143 222 R HN 0.486 nan 8.270 nan 0.000 0.452 223 I N 3.629 124.331 120.570 0.220 0.000 2.342 223 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 223 I C -0.410 175.866 176.117 0.265 0.000 1.010 223 I CA -0.537 60.892 61.300 0.216 0.000 1.308 223 I CB 0.553 38.616 38.000 0.106 0.000 1.400 223 I HN 0.503 nan 8.210 nan 0.000 0.488 224 Y N 5.289 125.619 120.300 0.049 0.000 2.544 224 Y HA 0.059 4.609 4.550 0.000 0.000 0.330 224 Y C 0.742 176.665 175.900 0.038 0.000 1.136 224 Y CA -0.910 57.218 58.100 0.047 0.000 1.417 224 Y CB -0.264 38.219 38.460 0.039 0.000 1.229 224 Y HN 0.570 nan 8.280 nan 0.000 0.532 225 D N 2.812 123.292 120.400 0.133 0.000 2.357 225 D HA -0.055 4.585 4.640 -0.000 0.000 0.242 225 D C 1.138 177.500 176.300 0.103 0.000 1.153 225 D CA -0.438 53.615 54.000 0.089 0.000 0.918 225 D CB 0.698 41.524 40.800 0.044 0.000 1.181 225 D HN 0.616 nan 8.370 nan 0.000 0.435 226 Q N 1.191 121.035 119.800 0.073 0.000 2.242 226 Q HA -0.292 4.048 4.340 -0.000 0.000 0.211 226 Q C 0.842 176.884 176.000 0.070 0.000 0.992 226 Q CA 1.695 57.538 55.803 0.066 0.000 0.889 226 Q CB -0.465 28.298 28.738 0.041 0.000 0.913 226 Q HN 0.663 nan 8.270 nan 0.000 0.422 227 E N 1.385 121.619 120.200 0.057 0.000 2.046 227 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 227 E C 1.888 178.529 176.600 0.067 0.000 0.982 227 E CA 1.169 57.596 56.400 0.045 0.000 0.800 227 E CB -0.394 29.318 29.700 0.021 0.000 0.756 227 E HN 0.680 nan 8.360 nan 0.000 0.449 228 E N 1.109 121.360 120.200 0.084 0.000 2.265 228 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 228 E C 1.998 178.803 176.600 0.341 0.000 0.996 228 E CA 0.640 57.118 56.400 0.130 0.000 0.832 228 E CB 0.251 29.956 29.700 0.009 0.000 0.756 228 E HN 0.006 nan 8.360 nan 0.000 0.491 229 V N 0.704 120.806 119.914 0.314 0.000 2.323 229 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 229 V C 2.185 178.452 176.094 0.288 0.000 1.041 229 V CA 1.622 64.126 62.300 0.341 0.000 1.025 229 V CB -0.418 31.515 31.823 0.183 0.000 0.656 229 V HN 0.118 nan 8.190 nan 0.000 0.451 230 K N 0.993 121.488 120.400 0.159 0.000 2.052 230 K HA -0.242 4.078 4.320 -0.000 0.000 0.215 230 K C 2.049 178.685 176.600 0.059 0.000 1.053 230 K CA 1.571 57.913 56.287 0.091 0.000 0.934 230 K CB -0.579 31.950 32.500 0.048 0.000 0.717 230 K HN 0.274 nan 8.250 nan 0.000 0.450 231 K N -0.336 120.064 120.400 0.001 0.000 2.589 231 K HA -0.162 4.158 4.320 -0.000 0.000 0.195 231 K C 0.433 176.800 176.600 -0.387 0.000 1.042 231 K CA 1.197 57.370 56.287 -0.190 0.000 0.940 231 K CB -0.098 32.245 32.500 -0.261 0.000 0.776 231 K HN 0.219 nan 8.250 nan 0.000 0.487 232 F N -0.612 119.354 119.950 0.026 0.000 2.767 232 F HA 0.246 4.773 4.527 -0.000 0.000 0.323 232 F C 0.784 176.584 175.800 0.001 0.000 1.091 232 F CA -0.640 57.370 58.000 0.016 0.000 1.192 232 F CB 0.498 39.512 39.000 0.024 0.000 1.056 232 F HN -0.201 nan 8.300 nan 0.000 0.571 233 L N 0.000 121.308 121.223 0.142 0.000 2.949 233 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 233 L CA 0.000 54.889 54.840 0.081 0.000 0.813 233 L CB 0.000 42.097 42.059 0.064 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502