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 3eyx_1_A DATA FIRST_RESID 17 DATA SEQUENCE NLQDILAANA KWASQMNNIQ PTLFXXXXXX XXSPHTLFIG CSDSRYNENC DATA SEQUENCE LGVLPGEVFT WKNVANICHS EDLTLKATLE FAIICLKVNK VIICGHTDCG DATA SEQUENCE GIKTCLTNQR EALPKVNCSH LYKYLDDIDT MYHEESQNLI HLKTQREKSH DATA SEQUENCE YLSHCNVKRQ FNRIIENPTV QTAVQNGELQ VYGLLYNVED GLLQTVSTYT DATA SEQUENCE KVTPK 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 17 N HA 0.000 nan 4.740 nan 0.000 0.220 17 N C 0.000 175.505 175.510 -0.008 0.000 1.280 17 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 17 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 18 L N 3.257 124.475 121.223 -0.008 0.000 2.046 18 L HA -0.115 4.230 4.340 0.010 0.000 0.208 18 L C 2.447 179.314 176.870 -0.005 0.000 1.077 18 L CA 2.343 57.178 54.840 -0.009 0.000 0.747 18 L CB -0.692 41.362 42.059 -0.008 0.000 0.896 18 L HN 0.346 nan 8.230 nan 0.000 0.432 19 Q N -1.619 118.180 119.800 -0.002 0.000 2.170 19 Q HA -0.215 4.131 4.340 0.010 0.000 0.203 19 Q C 1.415 177.416 176.000 0.002 0.000 0.976 19 Q CA 1.760 57.563 55.803 0.001 0.000 0.858 19 Q CB -0.527 28.212 28.738 0.002 0.000 0.907 19 Q HN 0.509 nan 8.270 nan 0.000 0.433 20 D N 1.307 121.707 120.400 0.000 0.000 2.117 20 D HA -0.113 4.533 4.640 0.010 0.000 0.198 20 D C 2.069 178.369 176.300 0.000 0.000 0.982 20 D CA 1.001 55.002 54.000 0.002 0.000 0.828 20 D CB -0.019 40.781 40.800 -0.001 0.000 0.967 20 D HN 0.303 nan 8.370 nan 0.000 0.464 21 I N 1.240 121.806 120.570 -0.007 0.000 2.142 21 I HA -0.208 3.968 4.170 0.010 0.000 0.240 21 I C 2.665 178.779 176.117 -0.006 0.000 1.078 21 I CA 0.813 62.104 61.300 -0.016 0.000 1.343 21 I CB -1.246 36.738 38.000 -0.026 0.000 1.046 21 I HN 0.047 nan 8.210 nan 0.000 0.405 22 L N 0.680 121.903 121.223 0.001 0.000 2.079 22 L HA -0.196 4.149 4.340 0.010 0.000 0.210 22 L C 2.836 179.721 176.870 0.025 0.000 1.081 22 L CA 1.388 56.235 54.840 0.012 0.000 0.752 22 L CB -0.816 41.249 42.059 0.010 0.000 0.896 22 L HN 0.211 nan 8.230 nan 0.000 0.433 23 A N 0.235 123.068 122.820 0.021 0.000 1.877 23 A HA -0.145 4.181 4.320 0.010 0.000 0.216 23 A C 2.575 180.185 177.584 0.044 0.000 1.186 23 A CA 1.716 53.770 52.037 0.028 0.000 0.620 23 A CB -0.720 18.292 19.000 0.020 0.000 0.822 23 A HN 0.385 nan 8.150 nan 0.000 0.443 24 A N 0.389 123.232 122.820 0.038 0.000 1.902 24 A HA -0.242 4.084 4.320 0.010 0.000 0.217 24 A C 2.079 179.723 177.584 0.099 0.000 1.181 24 A CA 1.859 53.929 52.037 0.054 0.000 0.623 24 A CB -0.797 18.215 19.000 0.020 0.000 0.818 24 A HN 0.732 nan 8.150 nan 0.000 0.443 25 N N 0.428 119.173 118.700 0.074 0.000 2.142 25 N HA -0.135 4.611 4.740 0.010 0.000 0.186 25 N C 1.944 177.593 175.510 0.232 0.000 1.023 25 N CA 1.544 54.673 53.050 0.132 0.000 0.852 25 N CB -0.269 38.249 38.487 0.052 0.000 0.998 25 N HN 0.342 nan 8.380 nan 0.000 0.424 26 A N 1.647 124.547 122.820 0.132 0.000 1.902 26 A HA -0.173 4.153 4.320 0.010 0.000 0.217 26 A C 2.236 179.872 177.584 0.087 0.000 1.181 26 A CA 1.478 53.572 52.037 0.095 0.000 0.623 26 A CB -0.655 18.375 19.000 0.049 0.000 0.818 26 A HN 0.459 nan 8.150 nan 0.000 0.443 27 K N -1.565 118.896 120.400 0.101 0.000 2.002 27 K HA -0.232 4.094 4.320 0.010 0.000 0.209 27 K C 1.932 178.599 176.600 0.112 0.000 1.048 27 K CA 1.802 58.139 56.287 0.084 0.000 0.930 27 K CB -0.400 32.152 32.500 0.086 0.000 0.714 27 K HN 0.636 nan 8.250 nan 0.000 0.438 28 W N 1.220 122.520 121.300 -0.000 0.000 2.338 28 W HA -0.228 4.437 4.660 0.008 0.000 0.304 28 W C 1.879 178.407 176.519 0.014 0.000 1.212 28 W CA 2.448 59.801 57.345 0.013 0.000 1.264 28 W CB -0.321 29.153 29.460 0.022 0.000 1.142 28 W HN 0.215 nan 8.180 nan 0.000 0.512 29 A N 0.248 123.122 122.820 0.090 0.000 1.898 29 A HA -0.183 4.143 4.320 0.010 0.000 0.216 29 A C 2.123 179.502 177.584 -0.342 0.000 1.181 29 A CA 2.491 54.399 52.037 -0.215 0.000 0.620 29 A CB -1.467 17.573 19.000 0.067 0.000 0.819 29 A HN 0.417 nan 8.150 nan 0.000 0.442 30 S N -0.278 115.309 115.700 -0.189 0.000 2.368 30 S HA -0.266 4.210 4.470 0.010 0.000 0.225 30 S C 1.970 176.450 174.600 -0.201 0.000 1.030 30 S CA 1.515 59.607 58.200 -0.181 0.000 0.999 30 S CB -0.545 62.596 63.200 -0.097 0.000 0.844 30 S HN 0.648 nan 8.310 nan 0.000 0.459 31 Q N -0.021 119.660 119.800 -0.198 0.000 2.079 31 Q HA 0.053 4.399 4.340 0.010 0.000 0.200 31 Q C 2.239 178.091 176.000 -0.247 0.000 0.974 31 Q CA 1.586 57.276 55.803 -0.187 0.000 0.840 31 Q CB -0.309 28.338 28.738 -0.150 0.000 0.898 31 Q HN 0.453 nan 8.270 nan 0.000 0.430 32 M N 0.778 120.124 119.600 -0.423 0.000 2.159 32 M HA -0.135 4.351 4.480 0.010 0.000 0.263 32 M C 1.251 177.484 176.300 -0.113 0.000 1.063 32 M CA 1.355 56.439 55.300 -0.360 0.000 1.110 32 M CB -0.197 31.965 32.600 -0.731 0.000 1.374 32 M HN 0.117 nan 8.290 nan 0.000 0.411 33 N N 0.359 118.844 118.700 -0.358 0.000 2.104 33 N HA -0.153 4.593 4.740 0.010 0.000 0.190 33 N C 1.362 176.807 175.510 -0.109 0.000 1.024 33 N CA 1.368 54.210 53.050 -0.346 0.000 0.853 33 N CB -0.727 37.493 38.487 -0.445 0.000 1.008 33 N HN 0.417 nan 8.380 nan 0.000 0.424 34 N N 0.884 119.516 118.700 -0.114 0.000 2.106 34 N HA -0.001 4.745 4.740 0.010 0.000 0.188 34 N C 1.949 177.439 175.510 -0.033 0.000 1.029 34 N CA 0.613 53.624 53.050 -0.065 0.000 0.848 34 N CB -0.262 38.182 38.487 -0.071 0.000 1.007 34 N HN 0.299 nan 8.380 nan 0.000 0.423 35 I N 0.124 120.672 120.570 -0.038 0.000 2.286 35 I HA -0.125 4.051 4.170 0.010 0.000 0.245 35 I C 1.057 177.179 176.117 0.008 0.000 1.104 35 I CA 0.873 62.161 61.300 -0.020 0.000 1.397 35 I CB 0.070 38.048 38.000 -0.037 0.000 1.072 35 I HN 0.066 nan 8.210 nan 0.000 0.417 36 Q N 1.122 120.948 119.800 0.043 0.000 2.965 36 Q HA 0.205 4.551 4.340 0.010 0.000 0.288 36 Q C -1.918 174.163 176.000 0.136 0.000 0.974 36 Q CA -1.616 54.221 55.803 0.057 0.000 0.849 36 Q CB 1.142 29.888 28.738 0.013 0.000 1.280 36 Q HN 0.088 nan 8.270 nan 0.000 0.441 37 P HA -0.129 nan 4.420 nan 0.000 0.223 37 P C 1.110 178.493 177.300 0.137 0.000 1.151 37 P CA 1.187 64.374 63.100 0.145 0.000 0.787 37 P CB 0.125 31.864 31.700 0.065 0.000 0.788 38 T N -2.869 111.723 114.554 0.064 0.000 3.035 38 T HA -0.058 4.298 4.350 0.010 0.000 0.268 38 T C 1.731 176.417 174.700 -0.023 0.000 1.109 38 T CA 0.315 62.431 62.100 0.026 0.000 1.119 38 T CB -0.996 67.877 68.868 0.009 0.000 0.900 38 T HN -0.063 nan 8.240 nan 0.000 0.503 39 L N -0.320 120.845 121.223 -0.097 0.000 2.141 39 L HA 0.362 4.708 4.340 0.010 0.000 0.209 39 L C 0.229 176.846 176.870 -0.422 0.000 1.094 39 L CA 1.023 55.660 54.840 -0.339 0.000 0.763 39 L CB -0.547 41.148 42.059 -0.606 0.000 0.908 39 L HN 0.260 nan 8.230 nan 0.000 0.437 50 P HA 0.361 nan 4.420 nan 0.000 0.272 50 P C 0.149 177.404 177.300 -0.074 0.000 1.223 50 P CA -0.038 63.006 63.100 -0.093 0.000 0.784 50 P CB 0.393 32.073 31.700 -0.034 0.000 0.923 51 H N -2.432 116.652 119.070 0.024 0.000 2.652 51 H HA 0.354 4.916 4.556 0.011 0.000 0.274 51 H C -0.301 175.055 175.328 0.048 0.000 1.021 51 H CA -0.317 55.743 56.048 0.019 0.000 1.187 51 H CB -0.055 29.724 29.762 0.028 0.000 1.505 51 H HN 0.172 nan 8.280 nan 0.000 0.530 52 T N 1.607 116.141 114.554 -0.033 0.000 2.916 52 T HA 0.354 4.710 4.350 0.010 0.000 0.298 52 T C -1.310 173.478 174.700 0.147 0.000 1.031 52 T CA -0.797 61.371 62.100 0.113 0.000 0.993 52 T CB 2.233 71.196 68.868 0.159 0.000 1.045 52 T HN 0.208 nan 8.240 nan 0.000 0.454 53 L N 4.058 125.397 121.223 0.194 0.000 2.257 53 L HA 0.701 5.046 4.340 0.010 0.000 0.290 53 L C -1.242 175.803 176.870 0.293 0.000 1.044 53 L CA -0.589 54.418 54.840 0.278 0.000 0.810 53 L CB 0.058 42.267 42.059 0.251 0.000 1.193 53 L HN 0.622 nan 8.230 nan 0.000 0.425 54 F N 6.397 126.426 119.950 0.132 0.000 2.404 54 F HA 0.624 5.159 4.527 0.014 0.000 0.354 54 F C -0.511 175.343 175.800 0.090 0.000 1.122 54 F CA -0.628 57.429 58.000 0.094 0.000 1.080 54 F CB 0.831 39.856 39.000 0.041 0.000 1.131 54 F HN 0.372 nan 8.300 nan 0.000 0.471 55 I N 6.306 126.655 120.570 -0.368 0.000 2.355 55 I HA 0.586 4.762 4.170 0.010 0.000 0.288 55 I C 0.244 175.983 176.117 -0.629 0.000 0.999 55 I CA -0.445 60.663 61.300 -0.319 0.000 1.163 55 I CB 1.120 39.046 38.000 -0.123 0.000 1.316 55 I HN 0.735 nan 8.210 nan 0.000 0.454 56 G N 4.087 112.586 108.800 -0.502 0.000 2.725 56 G HA2 0.429 4.394 3.960 0.010 0.000 0.288 56 G HA3 0.429 4.394 3.960 0.010 0.000 0.288 56 G C -1.464 173.295 174.900 -0.235 0.000 1.399 56 G CA -0.514 44.355 45.100 -0.385 0.000 0.859 56 G HN 0.605 nan 8.290 nan 0.000 0.479 57 C N -0.146 119.123 119.300 -0.051 0.000 2.604 57 C HA 0.478 4.944 4.460 0.010 0.000 0.396 57 C C 2.237 177.148 174.990 -0.131 0.000 1.282 57 C CA 0.089 59.109 59.018 0.004 0.000 2.292 57 C CB 0.595 28.519 27.740 0.307 0.000 2.633 57 C HN 0.701 nan 8.230 nan 0.000 0.620 58 S N 1.671 117.315 115.700 -0.092 0.000 2.469 58 S HA -0.098 4.378 4.470 0.010 0.000 0.238 58 S C 0.649 175.191 174.600 -0.097 0.000 0.998 58 S CA 0.573 58.708 58.200 -0.108 0.000 0.957 58 S CB -0.519 62.632 63.200 -0.081 0.000 0.764 58 S HN 0.932 nan 8.310 nan 0.000 0.514 59 D N 2.056 122.425 120.400 -0.051 0.000 2.877 59 D HA -0.087 4.559 4.640 0.010 0.000 0.220 59 D C 1.144 177.404 176.300 -0.067 0.000 1.089 59 D CA 0.551 54.525 54.000 -0.045 0.000 0.811 59 D CB 0.589 41.297 40.800 -0.153 0.000 1.162 59 D HN 0.354 nan 8.370 nan 0.000 0.513 60 S N 3.868 119.548 115.700 -0.033 0.000 2.507 60 S HA -0.098 4.378 4.470 0.010 0.000 0.235 60 S C 1.565 176.157 174.600 -0.013 0.000 0.988 60 S CA 0.430 58.608 58.200 -0.037 0.000 0.944 60 S CB 0.140 63.327 63.200 -0.021 0.000 0.762 60 S HN 0.522 nan 8.310 nan 0.000 0.526 61 R N 0.038 120.560 120.500 0.037 0.000 2.246 61 R HA 0.255 4.601 4.340 0.010 0.000 0.199 61 R C 0.175 176.542 176.300 0.112 0.000 0.984 61 R CA 0.593 56.745 56.100 0.087 0.000 1.015 61 R CB 0.067 30.439 30.300 0.121 0.000 0.930 61 R HN 0.816 nan 8.270 nan 0.000 0.475 62 Y N -1.227 118.924 120.300 -0.248 0.000 2.670 62 Y HA 0.495 5.049 4.550 0.007 0.000 0.334 62 Y C -1.286 174.451 175.900 -0.271 0.000 1.185 62 Y CA -1.601 56.263 58.100 -0.395 0.000 1.053 62 Y CB 1.212 39.111 38.460 -0.936 0.000 1.298 62 Y HN -0.100 nan 8.280 nan 0.000 0.459 63 N N -1.372 117.043 118.700 -0.475 0.000 3.526 63 N HA 0.095 4.841 4.740 0.010 0.000 0.328 63 N C 0.185 175.310 175.510 -0.640 0.000 1.601 63 N CA -0.182 52.565 53.050 -0.504 0.000 0.834 63 N CB -0.129 38.164 38.487 -0.324 0.000 1.983 63 N HN 0.750 nan 8.380 nan 0.000 0.579 64 E N 0.194 119.928 120.200 -0.776 0.000 2.333 64 E HA -0.172 4.184 4.350 0.010 0.000 0.198 64 E C 0.193 176.446 176.600 -0.579 0.000 1.007 64 E CA 1.239 56.962 56.400 -1.129 0.000 0.845 64 E CB -0.830 28.450 29.700 -0.700 0.000 0.766 64 E HN 0.656 nan 8.360 nan 0.000 0.507 65 N N 0.781 119.276 118.700 -0.342 0.000 2.364 65 N HA -0.120 4.626 4.740 0.010 0.000 0.183 65 N C 2.137 177.581 175.510 -0.111 0.000 1.022 65 N CA 1.499 54.447 53.050 -0.170 0.000 0.883 65 N CB -0.449 37.981 38.487 -0.096 0.000 0.965 65 N HN 0.533 nan 8.380 nan 0.000 0.438 66 C N 0.132 119.352 119.300 -0.133 0.000 2.409 66 C HA 0.007 4.473 4.460 0.010 0.000 0.288 66 C C 2.053 177.075 174.990 0.053 0.000 1.395 66 C CA 0.055 59.085 59.018 0.019 0.000 1.792 66 C CB -1.553 26.221 27.740 0.057 0.000 1.847 66 C HN 0.391 nan 8.230 nan 0.000 0.534 67 L N 1.213 122.412 121.223 -0.040 0.000 2.465 67 L HA 0.182 4.528 4.340 0.010 0.000 0.224 67 L C 2.129 179.025 176.870 0.044 0.000 1.145 67 L CA 1.085 55.942 54.840 0.028 0.000 0.834 67 L CB -1.015 41.045 42.059 0.002 0.000 0.944 67 L HN 0.629 nan 8.230 nan 0.000 0.451 68 G N 0.994 109.808 108.800 0.024 0.000 2.212 68 G HA2 -0.222 3.744 3.960 0.010 0.000 0.255 68 G HA3 -0.222 3.744 3.960 0.010 0.000 0.255 68 G C 0.142 175.064 174.900 0.037 0.000 1.062 68 G CA 0.233 45.354 45.100 0.035 0.000 0.815 68 G HN 0.245 nan 8.290 nan 0.000 0.497 69 V N -3.123 116.806 119.914 0.024 0.000 3.096 69 V HA 0.918 5.044 4.120 0.010 0.000 0.319 69 V C 0.799 176.904 176.094 0.018 0.000 1.082 69 V CA -1.661 60.663 62.300 0.039 0.000 1.022 69 V CB 1.818 33.659 31.823 0.029 0.000 1.103 69 V HN 0.227 nan 8.190 nan 0.000 0.455 70 L N 1.887 123.125 121.223 0.025 0.000 2.387 70 L HA 0.647 4.993 4.340 0.010 0.000 0.266 70 L C -2.218 174.646 176.870 -0.009 0.000 1.059 70 L CA -1.702 53.144 54.840 0.010 0.000 0.801 70 L CB 0.555 42.620 42.059 0.011 0.000 1.223 70 L HN 0.551 nan 8.230 nan 0.000 0.456 71 P HA 0.224 nan 4.420 nan 0.000 0.267 71 P C 0.458 177.730 177.300 -0.047 0.000 1.200 71 P CA 0.802 63.886 63.100 -0.027 0.000 0.772 71 P CB 0.553 32.242 31.700 -0.019 0.000 0.855 72 G N 1.413 110.188 108.800 -0.041 0.000 2.217 72 G HA2 -0.282 3.684 3.960 0.010 0.000 0.246 72 G HA3 -0.282 3.684 3.960 0.010 0.000 0.246 72 G C 0.981 175.854 174.900 -0.044 0.000 0.990 72 G CA 0.174 45.252 45.100 -0.036 0.000 0.627 72 G HN 0.552 nan 8.290 nan 0.000 0.522 73 E N -0.769 119.385 120.200 -0.076 0.000 2.250 73 E HA 0.288 4.644 4.350 0.010 0.000 0.192 73 E C 0.331 176.724 176.600 -0.344 0.000 0.986 73 E CA 0.903 57.178 56.400 -0.207 0.000 0.849 73 E CB 0.532 30.164 29.700 -0.112 0.000 0.797 73 E HN 0.344 nan 8.360 nan 0.000 0.482 74 V N 1.828 121.652 119.914 -0.149 0.000 2.409 74 V HA 0.200 4.326 4.120 0.010 0.000 0.290 74 V C -0.824 175.312 176.094 0.070 0.000 1.017 74 V CA -0.760 61.498 62.300 -0.070 0.000 0.841 74 V CB 1.045 32.816 31.823 -0.087 0.000 1.003 74 V HN 0.059 nan 8.190 nan 0.000 0.426 75 F N 3.860 123.800 119.950 -0.018 0.000 2.438 75 F HA 0.553 5.084 4.527 0.007 0.000 0.356 75 F C 0.595 176.469 175.800 0.123 0.000 1.099 75 F CA 0.492 58.521 58.000 0.048 0.000 1.185 75 F CB 0.994 40.019 39.000 0.042 0.000 1.115 75 F HN 0.475 nan 8.300 nan 0.000 0.526 76 T N 6.442 120.828 114.554 -0.280 0.000 2.812 76 T HA 0.132 4.488 4.350 0.010 0.000 0.282 76 T C -1.679 172.992 174.700 -0.048 0.000 0.990 76 T CA -0.306 61.770 62.100 -0.040 0.000 0.960 76 T CB 0.563 69.447 68.868 0.027 0.000 0.948 76 T HN 0.554 nan 8.240 nan 0.000 0.438 77 W N 4.555 125.787 121.300 -0.114 0.000 2.291 77 W HA 0.562 5.227 4.660 0.008 0.000 0.312 77 W C -0.606 175.870 176.519 -0.072 0.000 1.061 77 W CA -1.537 55.749 57.345 -0.098 0.000 1.296 77 W CB 0.410 29.843 29.460 -0.044 0.000 1.223 77 W HN 0.411 nan 8.180 nan 0.000 0.421 78 K N 5.786 126.176 120.400 -0.015 0.000 2.450 78 K HA 0.326 4.652 4.320 0.010 0.000 0.257 78 K C -0.757 175.710 176.600 -0.221 0.000 0.953 78 K CA -0.447 55.737 56.287 -0.171 0.000 0.844 78 K CB 0.906 33.343 32.500 -0.104 0.000 1.103 78 K HN 0.644 nan 8.250 nan 0.000 0.429 79 N N -0.220 118.287 118.700 -0.322 0.000 2.610 79 N HA 0.188 4.934 4.740 0.010 0.000 0.264 79 N C -1.109 174.332 175.510 -0.114 0.000 1.348 79 N CA -0.862 52.057 53.050 -0.218 0.000 0.819 79 N CB 1.110 39.431 38.487 -0.278 0.000 1.521 79 N HN -0.008 nan 8.380 nan 0.000 0.497 80 V N 0.999 120.887 119.914 -0.044 0.000 2.506 80 V HA 0.282 4.407 4.120 0.010 0.000 0.296 80 V C 1.240 177.426 176.094 0.153 0.000 1.004 80 V CA 1.050 63.368 62.300 0.030 0.000 1.150 80 V CB -0.609 31.154 31.823 -0.099 0.000 0.911 80 V HN 1.232 nan 8.190 nan 0.000 0.476 81 A N 5.386 128.262 122.820 0.094 0.000 2.860 81 A HA -0.228 4.098 4.320 0.010 0.000 0.267 81 A C 1.087 178.645 177.584 -0.044 0.000 1.421 81 A CA 0.806 52.874 52.037 0.051 0.000 0.831 81 A CB -2.102 16.925 19.000 0.046 0.000 1.041 81 A HN 2.021 nan 8.150 nan 0.000 0.623 82 N N -1.792 116.848 118.700 -0.101 0.000 2.698 82 N HA -0.222 4.523 4.740 0.010 0.000 0.258 82 N C -0.195 175.141 175.510 -0.291 0.000 0.978 82 N CA 1.500 54.402 53.050 -0.246 0.000 0.777 82 N CB -1.751 36.623 38.487 -0.188 0.000 0.907 82 N HN 0.909 nan 8.380 nan 0.000 0.543 83 I N 0.214 120.603 120.570 -0.300 0.000 2.416 83 I HA 0.085 4.261 4.170 0.010 0.000 0.288 83 I C 0.385 176.284 176.117 -0.363 0.000 1.051 83 I CA -0.559 60.525 61.300 -0.360 0.000 1.375 83 I CB 1.034 38.755 38.000 -0.465 0.000 1.407 83 I HN 0.232 nan 8.210 nan 0.000 0.516 84 C N 5.895 125.020 119.300 -0.292 0.000 2.787 84 C HA 0.279 4.745 4.460 0.010 0.000 0.265 84 C C 0.362 175.305 174.990 -0.078 0.000 1.190 84 C CA -0.789 58.180 59.018 -0.081 0.000 1.616 84 C CB -1.282 26.450 27.740 -0.015 0.000 1.732 84 C HN 0.592 nan 8.230 nan 0.000 0.433 85 H N 1.174 120.262 119.070 0.031 0.000 3.004 85 H HA 0.033 4.595 4.556 0.010 0.000 0.316 85 H C 1.341 176.687 175.328 0.031 0.000 1.014 85 H CA 0.452 56.505 56.048 0.009 0.000 1.454 85 H CB 1.084 30.846 29.762 -0.001 0.000 1.472 85 H HN 0.520 nan 8.280 nan 0.000 0.571 86 S N 2.603 118.375 115.700 0.120 0.000 2.374 86 S HA -0.136 4.340 4.470 0.010 0.000 0.227 86 S C 1.416 176.051 174.600 0.059 0.000 1.037 86 S CA 1.206 59.443 58.200 0.061 0.000 1.024 86 S CB 0.165 63.381 63.200 0.027 0.000 0.861 86 S HN 0.614 nan 8.310 nan 0.000 0.456 87 E N 1.008 121.246 120.200 0.064 0.000 2.463 87 E HA 0.149 4.505 4.350 0.010 0.000 0.193 87 E C -0.261 176.362 176.600 0.039 0.000 1.041 87 E CA -0.056 56.365 56.400 0.034 0.000 0.879 87 E CB -0.226 29.481 29.700 0.012 0.000 0.997 87 E HN 0.417 nan 8.360 nan 0.000 0.478 88 D N 0.669 121.120 120.400 0.085 0.000 2.425 88 D HA -0.040 4.606 4.640 0.010 0.000 0.247 88 D C 1.124 177.453 176.300 0.049 0.000 1.147 88 D CA -0.148 53.908 54.000 0.093 0.000 0.879 88 D CB 0.892 41.816 40.800 0.208 0.000 1.179 88 D HN -0.105 nan 8.370 nan 0.000 0.456 89 L N 3.648 124.884 121.223 0.022 0.000 2.046 89 L HA -0.133 4.213 4.340 0.010 0.000 0.208 89 L C 2.015 178.846 176.870 -0.064 0.000 1.077 89 L CA 1.864 56.695 54.840 -0.016 0.000 0.747 89 L CB -0.765 41.284 42.059 -0.016 0.000 0.896 89 L HN 0.575 nan 8.230 nan 0.000 0.432 90 T N -0.290 114.221 114.554 -0.073 0.000 2.746 90 T HA -0.188 4.167 4.350 0.010 0.000 0.267 90 T C 1.779 176.186 174.700 -0.489 0.000 1.039 90 T CA 1.601 63.556 62.100 -0.242 0.000 1.142 90 T CB -0.410 68.365 68.868 -0.156 0.000 0.866 90 T HN 0.314 nan 8.240 nan 0.000 0.444 91 L N 1.231 122.279 121.223 -0.291 0.000 1.989 91 L HA -0.071 4.275 4.340 0.010 0.000 0.211 91 L C 2.249 179.035 176.870 -0.140 0.000 1.071 91 L CA 1.887 56.600 54.840 -0.212 0.000 0.749 91 L CB -0.471 41.684 42.059 0.160 0.000 0.890 91 L HN 0.070 nan 8.230 nan 0.000 0.431 92 K N -0.534 119.823 120.400 -0.071 0.000 2.026 92 K HA -0.130 4.196 4.320 0.010 0.000 0.208 92 K C 2.112 178.676 176.600 -0.060 0.000 1.048 92 K CA 1.410 57.669 56.287 -0.047 0.000 0.929 92 K CB -0.502 31.982 32.500 -0.026 0.000 0.713 92 K HN 0.508 nan 8.250 nan 0.000 0.439 93 A N 1.072 123.838 122.820 -0.089 0.000 1.883 93 A HA -0.197 4.129 4.320 0.010 0.000 0.217 93 A C 2.262 179.813 177.584 -0.054 0.000 1.186 93 A CA 2.317 54.306 52.037 -0.079 0.000 0.624 93 A CB -1.110 17.822 19.000 -0.113 0.000 0.822 93 A HN 0.308 nan 8.150 nan 0.000 0.444 94 T N 0.405 114.866 114.554 -0.156 0.000 2.777 94 T HA -0.057 4.299 4.350 0.010 0.000 0.266 94 T C 1.826 176.551 174.700 0.043 0.000 1.040 94 T CA 1.442 63.493 62.100 -0.081 0.000 1.141 94 T CB -0.371 68.242 68.868 -0.424 0.000 0.868 94 T HN 0.362 nan 8.240 nan 0.000 0.444 95 L N 0.537 121.754 121.223 -0.011 0.000 2.056 95 L HA -0.079 4.267 4.340 0.010 0.000 0.207 95 L C 2.743 179.617 176.870 0.006 0.000 1.078 95 L CA 1.400 56.249 54.840 0.015 0.000 0.749 95 L CB -0.551 41.509 42.059 0.002 0.000 0.901 95 L HN 0.290 nan 8.230 nan 0.000 0.433 96 E N -0.307 119.900 120.200 0.012 0.000 2.038 96 E HA -0.262 4.094 4.350 0.010 0.000 0.195 96 E C 1.990 178.611 176.600 0.036 0.000 1.000 96 E CA 1.570 57.980 56.400 0.016 0.000 0.803 96 E CB -0.203 29.509 29.700 0.021 0.000 0.750 96 E HN 0.290 nan 8.360 nan 0.000 0.448 97 F N 1.401 121.299 119.950 -0.087 0.000 2.046 97 F HA -0.225 4.308 4.527 0.011 0.000 0.297 97 F C 2.200 177.884 175.800 -0.195 0.000 1.123 97 F CA 1.577 59.499 58.000 -0.130 0.000 1.199 97 F CB -0.766 38.160 39.000 -0.122 0.000 0.972 97 F HN -0.022 nan 8.300 nan 0.000 0.474 98 A N 0.493 123.145 122.820 -0.281 0.000 1.873 98 A HA -0.196 4.130 4.320 0.010 0.000 0.218 98 A C 2.342 179.751 177.584 -0.291 0.000 1.193 98 A CA 2.386 54.199 52.037 -0.373 0.000 0.629 98 A CB -1.251 17.715 19.000 -0.057 0.000 0.826 98 A HN 0.499 nan 8.150 nan 0.000 0.447 99 I N -0.940 119.533 120.570 -0.162 0.000 2.235 99 I HA -0.127 4.049 4.170 0.010 0.000 0.241 99 I C 2.262 178.300 176.117 -0.132 0.000 1.085 99 I CA 1.148 62.379 61.300 -0.116 0.000 1.378 99 I CB -0.185 37.779 38.000 -0.060 0.000 1.076 99 I HN 0.261 nan 8.210 nan 0.000 0.415 100 I N -0.521 119.974 120.570 -0.126 0.000 2.400 100 I HA -0.178 3.998 4.170 0.010 0.000 0.248 100 I C 2.212 178.245 176.117 -0.140 0.000 1.109 100 I CA 0.739 61.980 61.300 -0.100 0.000 1.425 100 I CB -0.144 37.825 38.000 -0.052 0.000 1.094 100 I HN 0.336 nan 8.210 nan 0.000 0.425 101 C N 0.188 119.349 119.300 -0.230 0.000 2.568 101 C HA 0.117 4.583 4.460 0.010 0.000 0.284 101 C C 2.554 177.299 174.990 -0.408 0.000 1.338 101 C CA -0.065 58.789 59.018 -0.272 0.000 1.724 101 C CB -0.667 26.949 27.740 -0.206 0.000 2.131 101 C HN 0.379 nan 8.230 nan 0.000 0.513 102 L N 0.348 121.163 121.223 -0.679 0.000 2.240 102 L HA -0.001 4.345 4.340 0.010 0.000 0.211 102 L C 0.867 177.549 176.870 -0.315 0.000 1.106 102 L CA 1.051 55.547 54.840 -0.573 0.000 0.793 102 L CB -0.406 41.163 42.059 -0.816 0.000 0.927 102 L HN 0.404 nan 8.230 nan 0.000 0.446 103 K N -0.181 120.062 120.400 -0.261 0.000 3.117 103 K HA -0.138 4.188 4.320 0.010 0.000 0.269 103 K C 0.017 176.556 176.600 -0.101 0.000 1.098 103 K CA 0.418 56.616 56.287 -0.149 0.000 0.785 103 K CB -2.105 30.330 32.500 -0.108 0.000 1.242 103 K HN 0.311 nan 8.250 nan 0.000 0.491 104 V N -0.187 119.657 119.914 -0.117 0.000 2.928 104 V HA -0.012 4.114 4.120 0.010 0.000 0.307 104 V C 1.230 177.321 176.094 -0.004 0.000 1.105 104 V CA 0.681 62.961 62.300 -0.034 0.000 1.223 104 V CB 0.951 32.760 31.823 -0.024 0.000 0.930 104 V HN 0.481 nan 8.190 nan 0.000 0.499 105 N N 1.225 119.952 118.700 0.045 0.000 2.205 105 N HA 0.190 4.936 4.740 0.010 0.000 0.201 105 N C -0.107 175.417 175.510 0.022 0.000 1.128 105 N CA -0.160 52.906 53.050 0.027 0.000 0.867 105 N CB 0.146 38.651 38.487 0.029 0.000 0.996 105 N HN 0.839 nan 8.380 nan 0.000 0.503 106 K N 0.116 120.548 120.400 0.054 0.000 2.482 106 K HA 0.515 4.841 4.320 0.010 0.000 0.251 106 K C -1.521 175.096 176.600 0.030 0.000 0.936 106 K CA -0.798 55.495 56.287 0.010 0.000 0.791 106 K CB 3.247 35.840 32.500 0.155 0.000 1.213 106 K HN -0.216 nan 8.250 nan 0.000 0.428 107 V N 4.606 124.495 119.914 -0.042 0.000 2.448 107 V HA 0.467 4.593 4.120 0.010 0.000 0.295 107 V C -0.511 175.606 176.094 0.038 0.000 1.025 107 V CA -0.719 61.597 62.300 0.027 0.000 0.859 107 V CB 1.366 33.194 31.823 0.007 0.000 0.988 107 V HN 0.640 nan 8.190 nan 0.000 0.431 108 I N 5.883 126.529 120.570 0.128 0.000 2.382 108 I HA 0.440 4.616 4.170 0.010 0.000 0.286 108 I C -0.652 175.465 176.117 0.001 0.000 1.002 108 I CA -0.631 60.770 61.300 0.168 0.000 1.135 108 I CB 1.925 40.129 38.000 0.340 0.000 1.288 108 I HN 0.484 nan 8.210 nan 0.000 0.448 109 I N 7.318 127.910 120.570 0.037 0.000 2.297 109 I HA 0.272 4.448 4.170 0.010 0.000 0.291 109 I C -0.576 175.492 176.117 -0.082 0.000 1.033 109 I CA 0.034 61.296 61.300 -0.063 0.000 1.253 109 I CB 0.774 38.788 38.000 0.023 0.000 1.396 109 I HN 0.668 nan 8.210 nan 0.000 0.476 110 C N 7.913 127.066 119.300 -0.245 0.000 2.335 110 C HA 0.838 5.304 4.460 0.010 0.000 0.318 110 C C 0.755 175.778 174.990 0.056 0.000 1.150 110 C CA -0.137 58.832 59.018 -0.081 0.000 1.466 110 C CB -0.823 26.873 27.740 -0.074 0.000 2.024 110 C HN 0.984 nan 8.230 nan 0.000 0.429 111 G N 3.264 112.097 108.800 0.056 0.000 2.535 111 G HA2 0.622 4.588 3.960 0.010 0.000 0.282 111 G HA3 0.622 4.588 3.960 0.010 0.000 0.282 111 G C -0.758 174.229 174.900 0.144 0.000 1.350 111 G CA -0.122 45.038 45.100 0.099 0.000 1.039 111 G HN 1.072 nan 8.290 nan 0.000 0.509 112 H N -3.632 115.392 119.070 -0.076 0.000 3.037 112 H HA 0.607 5.169 4.556 0.010 0.000 0.355 112 H C -0.183 175.087 175.328 -0.098 0.000 1.263 112 H CA -0.470 55.482 56.048 -0.160 0.000 1.129 112 H CB 0.818 30.319 29.762 -0.436 0.000 1.861 112 H HN 0.674 nan 8.280 nan 0.000 0.546 113 T N -0.808 113.667 114.554 -0.131 0.000 2.899 113 T HA 0.238 4.594 4.350 0.010 0.000 0.295 113 T C 0.222 174.860 174.700 -0.103 0.000 1.033 113 T CA 0.251 62.273 62.100 -0.130 0.000 1.084 113 T CB 0.583 69.452 68.868 0.001 0.000 0.979 113 T HN 1.015 nan 8.240 nan 0.000 0.532 114 D N -0.437 119.909 120.400 -0.091 0.000 2.775 114 D HA -0.188 4.458 4.640 0.010 0.000 0.235 114 D C -0.280 175.998 176.300 -0.038 0.000 1.120 114 D CA 0.307 54.297 54.000 -0.018 0.000 0.708 114 D CB -1.512 39.327 40.800 0.064 0.000 1.084 114 D HN 0.892 nan 8.370 nan 0.000 0.434 115 C N 0.407 119.564 119.300 -0.239 0.000 2.482 115 C HA 0.708 5.174 4.460 0.010 0.000 0.378 115 C C 2.360 177.332 174.990 -0.030 0.000 1.284 115 C CA 0.260 59.139 59.018 -0.231 0.000 1.826 115 C CB -0.298 27.177 27.740 -0.440 0.000 2.473 115 C HN 0.576 nan 8.230 nan 0.000 0.562 116 G N 4.527 113.369 108.800 0.070 0.000 2.491 116 G HA2 -0.143 3.823 3.960 0.010 0.000 0.218 116 G HA3 -0.143 3.823 3.960 0.010 0.000 0.218 116 G C 1.634 176.545 174.900 0.018 0.000 1.180 116 G CA 1.169 46.298 45.100 0.047 0.000 0.774 116 G HN 1.057 nan 8.290 nan 0.000 0.562 117 G N 0.847 109.664 108.800 0.029 0.000 2.440 117 G HA2 -0.164 3.802 3.960 0.010 0.000 0.218 117 G HA3 -0.164 3.802 3.960 0.010 0.000 0.218 117 G C 1.804 176.685 174.900 -0.031 0.000 1.154 117 G CA 0.897 46.008 45.100 0.019 0.000 0.767 117 G HN 0.464 nan 8.290 nan 0.000 0.552 118 I N 0.226 120.762 120.570 -0.056 0.000 2.179 118 I HA -0.135 4.041 4.170 0.010 0.000 0.242 118 I C 2.809 178.858 176.117 -0.113 0.000 1.088 118 I CA 1.246 62.494 61.300 -0.088 0.000 1.357 118 I CB -0.186 37.758 38.000 -0.095 0.000 1.051 118 I HN 0.084 nan 8.210 nan 0.000 0.409 119 K N 0.289 120.639 120.400 -0.084 0.000 2.074 119 K HA -0.175 4.151 4.320 0.010 0.000 0.209 119 K C 2.089 178.626 176.600 -0.105 0.000 1.048 119 K CA 2.034 58.271 56.287 -0.082 0.000 0.926 119 K CB -0.337 32.139 32.500 -0.040 0.000 0.713 119 K HN 0.283 nan 8.250 nan 0.000 0.444 120 T N 0.438 114.946 114.554 -0.076 0.000 2.759 120 T HA -0.179 4.177 4.350 0.010 0.000 0.269 120 T C 2.027 176.657 174.700 -0.117 0.000 1.042 120 T CA 1.329 63.392 62.100 -0.062 0.000 1.140 120 T CB -0.347 68.512 68.868 -0.015 0.000 0.864 120 T HN 0.336 nan 8.240 nan 0.000 0.455 121 C N 0.640 119.824 119.300 -0.194 0.000 2.500 121 C HA 0.160 4.626 4.460 0.010 0.000 0.279 121 C C 2.591 177.105 174.990 -0.794 0.000 1.288 121 C CA -0.116 58.692 59.018 -0.349 0.000 1.710 121 C CB -1.296 26.268 27.740 -0.294 0.000 2.052 121 C HN 0.485 nan 8.230 nan 0.000 0.488 122 L N 2.045 122.829 121.223 -0.732 0.000 2.042 122 L HA -0.117 4.229 4.340 0.010 0.000 0.210 122 L C 2.441 179.074 176.870 -0.395 0.000 1.076 122 L CA 2.617 57.003 54.840 -0.757 0.000 0.749 122 L CB -0.919 40.975 42.059 -0.275 0.000 0.893 122 L HN 0.493 nan 8.230 nan 0.000 0.432 123 T N -3.561 110.858 114.554 -0.226 0.000 3.219 123 T HA 0.075 4.431 4.350 0.010 0.000 0.249 123 T C 0.711 175.378 174.700 -0.056 0.000 1.099 123 T CA 0.208 62.252 62.100 -0.093 0.000 0.988 123 T CB -0.824 68.012 68.868 -0.053 0.000 0.999 123 T HN 0.539 nan 8.240 nan 0.000 0.550 124 N N 1.534 120.179 118.700 -0.092 0.000 2.721 124 N HA -0.190 4.556 4.740 0.010 0.000 0.249 124 N C 0.317 175.848 175.510 0.035 0.000 1.072 124 N CA 0.810 53.873 53.050 0.022 0.000 0.710 124 N CB -1.183 37.364 38.487 0.100 0.000 0.993 124 N HN 0.672 nan 8.380 nan 0.000 0.547 125 Q N -0.512 119.293 119.800 0.008 0.000 2.282 125 Q HA 0.140 4.486 4.340 0.010 0.000 0.206 125 Q C 1.957 177.994 176.000 0.061 0.000 0.878 125 Q CA -0.271 55.549 55.803 0.028 0.000 0.944 125 Q CB 0.461 29.205 28.738 0.010 0.000 1.100 125 Q HN 0.337 nan 8.270 nan 0.000 0.509 126 R N 1.511 122.061 120.500 0.083 0.000 2.081 126 R HA -0.156 4.190 4.340 0.010 0.000 0.235 126 R C 1.438 177.908 176.300 0.285 0.000 1.131 126 R CA 1.339 57.540 56.100 0.168 0.000 0.960 126 R CB 0.167 30.540 30.300 0.122 0.000 0.856 126 R HN 0.265 nan 8.270 nan 0.000 0.436 127 E N -0.345 119.990 120.200 0.225 0.000 2.187 127 E HA -0.227 4.129 4.350 0.010 0.000 0.199 127 E C 1.543 178.160 176.600 0.027 0.000 1.004 127 E CA 1.401 57.891 56.400 0.149 0.000 0.813 127 E CB -0.081 29.684 29.700 0.108 0.000 0.736 127 E HN 0.465 nan 8.360 nan 0.000 0.468 128 A N 0.238 123.084 122.820 0.043 0.000 2.218 128 A HA 0.055 4.381 4.320 0.010 0.000 0.209 128 A C 1.930 179.513 177.584 -0.002 0.000 1.168 128 A CA 0.085 52.126 52.037 0.007 0.000 0.804 128 A CB -0.130 18.881 19.000 0.017 0.000 0.834 128 A HN 0.101 nan 8.150 nan 0.000 0.482 129 L N -0.294 120.946 121.223 0.029 0.000 2.027 129 L HA -0.096 4.250 4.340 0.010 0.000 0.206 129 L C -0.543 176.307 176.870 -0.034 0.000 1.074 129 L CA 1.329 56.192 54.840 0.037 0.000 0.745 129 L CB -1.348 40.796 42.059 0.142 0.000 0.898 129 L HN 0.199 nan 8.230 nan 0.000 0.433 130 P HA -0.180 nan 4.420 nan 0.000 0.218 130 P C 1.236 178.471 177.300 -0.108 0.000 1.148 130 P CA 1.336 64.328 63.100 -0.179 0.000 0.822 130 P CB 0.003 31.501 31.700 -0.337 0.000 0.784 131 K N -0.410 119.938 120.400 -0.087 0.000 2.147 131 K HA -0.058 4.268 4.320 0.010 0.000 0.205 131 K C 1.292 177.873 176.600 -0.033 0.000 1.049 131 K CA 1.473 57.728 56.287 -0.054 0.000 0.936 131 K CB -0.384 32.092 32.500 -0.041 0.000 0.722 131 K HN 0.164 nan 8.250 nan 0.000 0.446 132 V N -1.670 118.230 119.914 -0.024 0.000 3.099 132 V HA 0.232 4.358 4.120 0.010 0.000 0.356 132 V C -0.471 175.621 176.094 -0.003 0.000 1.364 132 V CA -0.623 61.672 62.300 -0.009 0.000 1.229 132 V CB -0.585 31.238 31.823 0.000 0.000 1.227 132 V HN 0.271 nan 8.190 nan 0.000 0.493 133 N N -0.697 117.995 118.700 -0.013 0.000 2.776 133 N HA -0.181 4.565 4.740 0.010 0.000 0.249 133 N C 0.157 175.677 175.510 0.016 0.000 1.111 133 N CA 1.237 54.284 53.050 -0.004 0.000 0.711 133 N CB -1.833 36.659 38.487 0.009 0.000 1.065 133 N HN 0.704 nan 8.380 nan 0.000 0.556 134 C N -0.111 119.195 119.300 0.011 0.000 2.557 134 C HA 0.297 4.763 4.460 0.010 0.000 0.281 134 C C 2.012 177.029 174.990 0.046 0.000 1.490 134 C CA -0.430 58.616 59.018 0.047 0.000 1.771 134 C CB -0.704 27.070 27.740 0.057 0.000 2.887 134 C HN 0.411 nan 8.230 nan 0.000 0.527 135 S N 0.814 116.481 115.700 -0.056 0.000 2.399 135 S HA -0.167 4.308 4.470 0.010 0.000 0.231 135 S C 1.416 175.980 174.600 -0.060 0.000 1.022 135 S CA 1.710 59.840 58.200 -0.116 0.000 0.983 135 S CB -0.188 62.846 63.200 -0.277 0.000 0.803 135 S HN 0.803 nan 8.310 nan 0.000 0.480 136 H N 0.262 119.408 119.070 0.126 0.000 2.395 136 H HA 0.107 4.669 4.556 0.010 0.000 0.299 136 H C 2.038 177.458 175.328 0.153 0.000 1.070 136 H CA 0.979 57.104 56.048 0.128 0.000 1.356 136 H CB -0.245 29.563 29.762 0.076 0.000 1.401 136 H HN 0.163 nan 8.280 nan 0.000 0.524 137 L N 0.362 121.718 121.223 0.221 0.000 2.042 137 L HA -0.221 4.125 4.340 0.010 0.000 0.210 137 L C 2.145 179.150 176.870 0.225 0.000 1.076 137 L CA 1.563 56.511 54.840 0.179 0.000 0.749 137 L CB -0.802 41.323 42.059 0.110 0.000 0.893 137 L HN 0.273 nan 8.230 nan 0.000 0.432 138 Y N 0.641 120.993 120.300 0.086 0.000 2.053 138 Y HA -0.373 4.183 4.550 0.010 0.000 0.277 138 Y C 2.773 178.726 175.900 0.089 0.000 1.159 138 Y CA 2.692 60.832 58.100 0.067 0.000 1.125 138 Y CB -0.382 38.092 38.460 0.023 0.000 0.969 138 Y HN 0.261 nan 8.280 nan 0.000 0.492 139 K N -1.075 119.388 120.400 0.105 0.000 2.032 139 K HA -0.296 4.030 4.320 0.010 0.000 0.209 139 K C 2.232 178.849 176.600 0.028 0.000 1.048 139 K CA 1.783 58.076 56.287 0.011 0.000 0.927 139 K CB -0.790 31.799 32.500 0.148 0.000 0.712 139 K HN 0.533 nan 8.250 nan 0.000 0.441 140 Y N 1.059 121.372 120.300 0.023 0.000 2.256 140 Y HA -0.158 4.397 4.550 0.009 0.000 0.288 140 Y C 1.330 177.239 175.900 0.015 0.000 1.155 140 Y CA 1.475 59.602 58.100 0.045 0.000 1.203 140 Y CB 0.085 38.586 38.460 0.067 0.000 0.980 140 Y HN 0.040 nan 8.280 nan 0.000 0.530 141 L N 0.331 121.593 121.223 0.065 0.000 2.612 141 L HA -0.009 4.337 4.340 0.010 0.000 0.230 141 L C 1.692 178.477 176.870 -0.141 0.000 1.140 141 L CA 0.687 55.505 54.840 -0.037 0.000 0.896 141 L CB -0.488 41.584 42.059 0.023 0.000 1.065 141 L HN 0.238 nan 8.230 nan 0.000 0.447 142 D N 1.045 121.342 120.400 -0.172 0.000 2.133 142 D HA -0.320 4.326 4.640 0.010 0.000 0.192 142 D C 1.759 177.997 176.300 -0.105 0.000 1.001 142 D CA 1.924 55.827 54.000 -0.162 0.000 0.844 142 D CB 0.191 40.916 40.800 -0.125 0.000 0.944 142 D HN 0.281 nan 8.370 nan 0.000 0.447 143 D N -1.055 119.299 120.400 -0.077 0.000 2.144 143 D HA -0.130 4.516 4.640 0.010 0.000 0.199 143 D C 1.979 178.217 176.300 -0.104 0.000 0.984 143 D CA 0.882 54.842 54.000 -0.068 0.000 0.834 143 D CB -0.044 40.691 40.800 -0.109 0.000 0.955 143 D HN 0.248 nan 8.370 nan 0.000 0.465 144 I N 0.528 121.025 120.570 -0.122 0.000 2.315 144 I HA -0.149 4.027 4.170 0.010 0.000 0.248 144 I C 1.910 177.973 176.117 -0.089 0.000 1.117 144 I CA 1.128 62.368 61.300 -0.100 0.000 1.404 144 I CB -1.051 36.894 38.000 -0.091 0.000 1.071 144 I HN 0.080 nan 8.210 nan 0.000 0.419 145 D N 0.753 121.072 120.400 -0.134 0.000 2.117 145 D HA -0.128 4.518 4.640 0.010 0.000 0.198 145 D C 2.129 178.188 176.300 -0.402 0.000 0.982 145 D CA 1.360 55.221 54.000 -0.231 0.000 0.828 145 D CB 0.175 40.846 40.800 -0.215 0.000 0.967 145 D HN 0.150 nan 8.370 nan 0.000 0.464 146 T N 0.397 114.833 114.554 -0.197 0.000 2.684 146 T HA -0.206 4.150 4.350 0.010 0.000 0.267 146 T C 1.932 176.601 174.700 -0.051 0.000 1.036 146 T CA 1.367 63.418 62.100 -0.083 0.000 1.148 146 T CB -0.300 68.557 68.868 -0.018 0.000 0.863 146 T HN 0.228 nan 8.240 nan 0.000 0.436 147 M N 0.145 119.720 119.600 -0.042 0.000 2.065 147 M HA -0.170 4.316 4.480 0.010 0.000 0.259 147 M C 2.262 178.589 176.300 0.045 0.000 1.069 147 M CA 1.853 57.154 55.300 0.001 0.000 1.110 147 M CB -0.399 32.195 32.600 -0.011 0.000 1.328 147 M HN 0.355 nan 8.290 nan 0.000 0.405 148 Y N 0.648 120.888 120.300 -0.099 0.000 2.151 148 Y HA -0.321 4.235 4.550 0.010 0.000 0.284 148 Y C 1.858 177.782 175.900 0.040 0.000 1.166 148 Y CA 2.459 60.528 58.100 -0.052 0.000 1.163 148 Y CB -1.047 37.345 38.460 -0.114 0.000 0.974 148 Y HN 0.486 nan 8.280 nan 0.000 0.511 149 H N -0.475 118.461 119.070 -0.223 0.000 2.326 149 H HA -0.120 4.442 4.556 0.010 0.000 0.301 149 H C 2.082 177.313 175.328 -0.162 0.000 1.081 149 H CA 1.153 57.030 56.048 -0.285 0.000 1.334 149 H CB -0.101 29.583 29.762 -0.129 0.000 1.385 149 H HN 0.440 nan 8.280 nan 0.000 0.504 150 E N 0.606 120.836 120.200 0.051 0.000 2.171 150 E HA -0.178 4.178 4.350 0.010 0.000 0.197 150 E C 1.464 178.083 176.600 0.031 0.000 0.997 150 E CA 0.976 57.397 56.400 0.036 0.000 0.810 150 E CB 0.086 29.811 29.700 0.041 0.000 0.738 150 E HN 0.479 nan 8.360 nan 0.000 0.467 151 E N -0.043 120.179 120.200 0.037 0.000 2.479 151 E HA -0.012 4.344 4.350 0.010 0.000 0.193 151 E C 1.888 178.487 176.600 -0.002 0.000 1.049 151 E CA 0.327 56.780 56.400 0.088 0.000 0.870 151 E CB 0.301 30.145 29.700 0.240 0.000 0.944 151 E HN 0.221 nan 8.360 nan 0.000 0.492 152 S N 1.095 116.741 115.700 -0.091 0.000 2.365 152 S HA -0.217 4.259 4.470 0.010 0.000 0.225 152 S C 1.742 176.274 174.600 -0.112 0.000 1.039 152 S CA 0.895 59.012 58.200 -0.139 0.000 1.033 152 S CB -0.163 62.930 63.200 -0.179 0.000 0.887 152 S HN 0.104 nan 8.310 nan 0.000 0.447 153 Q N 1.435 121.187 119.800 -0.080 0.000 2.437 153 Q HA 0.148 4.494 4.340 0.010 0.000 0.210 153 Q C 1.197 177.155 176.000 -0.071 0.000 0.972 153 Q CA 0.658 56.411 55.803 -0.083 0.000 0.903 153 Q CB -0.533 28.189 28.738 -0.027 0.000 0.967 153 Q HN 0.660 nan 8.270 nan 0.000 0.486 154 N N -0.288 118.380 118.700 -0.052 0.000 2.432 154 N HA 0.067 4.813 4.740 0.010 0.000 0.174 154 N C 1.843 177.225 175.510 -0.213 0.000 1.037 154 N CA 0.199 53.218 53.050 -0.052 0.000 0.892 154 N CB 0.108 38.545 38.487 -0.082 0.000 1.049 154 N HN 0.192 nan 8.380 nan 0.000 0.442 155 L N 0.903 121.994 121.223 -0.220 0.000 2.083 155 L HA -0.018 4.328 4.340 0.010 0.000 0.209 155 L C 2.213 178.984 176.870 -0.164 0.000 1.083 155 L CA 0.710 55.438 54.840 -0.188 0.000 0.752 155 L CB -0.288 41.744 42.059 -0.045 0.000 0.899 155 L HN 0.060 nan 8.230 nan 0.000 0.433 156 I N -0.644 119.785 120.570 -0.235 0.000 2.530 156 I HA -0.321 3.855 4.170 0.010 0.000 0.257 156 I C 2.089 178.032 176.117 -0.290 0.000 1.179 156 I CA 1.442 62.578 61.300 -0.273 0.000 1.440 156 I CB -0.018 37.786 38.000 -0.327 0.000 1.087 156 I HN 0.319 nan 8.210 nan 0.000 0.440 157 H N -0.450 118.567 119.070 -0.088 0.000 2.535 157 H HA 0.197 4.759 4.556 0.010 0.000 0.273 157 H C 0.151 175.433 175.328 -0.078 0.000 0.983 157 H CA -0.000 56.000 56.048 -0.079 0.000 1.238 157 H CB -0.016 29.693 29.762 -0.089 0.000 1.412 157 H HN 0.202 nan 8.280 nan 0.000 0.562 158 L N 1.331 122.550 121.223 -0.007 0.000 2.292 158 L HA 0.154 4.500 4.340 0.010 0.000 0.284 158 L C 0.848 177.711 176.870 -0.012 0.000 1.065 158 L CA -0.560 54.270 54.840 -0.017 0.000 0.806 158 L CB 1.375 43.408 42.059 -0.044 0.000 1.175 158 L HN 0.048 nan 8.230 nan 0.000 0.431 159 K N 0.755 121.153 120.400 -0.004 0.000 2.137 159 K HA 0.065 4.390 4.320 0.010 0.000 0.202 159 K C 0.916 177.517 176.600 0.001 0.000 1.052 159 K CA 0.642 56.928 56.287 -0.003 0.000 0.961 159 K CB -0.054 32.445 32.500 -0.002 0.000 0.741 159 K HN 0.766 nan 8.250 nan 0.000 0.452 160 T N -1.223 113.334 114.554 0.004 0.000 2.952 160 T HA 0.243 4.599 4.350 0.010 0.000 0.286 160 T C 1.093 175.804 174.700 0.019 0.000 1.024 160 T CA -0.763 61.343 62.100 0.009 0.000 1.029 160 T CB 1.945 70.816 68.868 0.004 0.000 1.094 160 T HN -0.157 nan 8.240 nan 0.000 0.515 161 Q N 0.490 120.302 119.800 0.020 0.000 2.079 161 Q HA -0.080 4.266 4.340 0.010 0.000 0.200 161 Q C 2.326 178.348 176.000 0.037 0.000 0.974 161 Q CA 1.346 57.166 55.803 0.028 0.000 0.840 161 Q CB -0.431 28.318 28.738 0.019 0.000 0.898 161 Q HN 0.808 nan 8.270 nan 0.000 0.430 162 R N 1.047 121.566 120.500 0.031 0.000 2.096 162 R HA -0.195 4.151 4.340 0.010 0.000 0.240 162 R C 1.926 178.266 176.300 0.067 0.000 1.139 162 R CA 1.815 57.938 56.100 0.039 0.000 0.952 162 R CB 0.049 30.359 30.300 0.017 0.000 0.854 162 R HN 0.327 nan 8.270 nan 0.000 0.436 163 E N 0.016 120.247 120.200 0.051 0.000 2.051 163 E HA -0.197 4.159 4.350 0.010 0.000 0.192 163 E C 2.077 178.760 176.600 0.137 0.000 0.991 163 E CA 1.594 58.036 56.400 0.071 0.000 0.799 163 E CB 0.038 29.753 29.700 0.026 0.000 0.748 163 E HN 0.353 nan 8.360 nan 0.000 0.449 164 K N 0.504 120.965 120.400 0.102 0.000 2.063 164 K HA -0.133 4.193 4.320 0.010 0.000 0.208 164 K C 2.427 179.130 176.600 0.172 0.000 1.048 164 K CA 1.325 57.690 56.287 0.131 0.000 0.928 164 K CB -0.270 32.286 32.500 0.093 0.000 0.713 164 K HN -0.060 nan 8.250 nan 0.000 0.442 165 S N 0.422 116.191 115.700 0.115 0.000 2.368 165 S HA -0.220 4.256 4.470 0.010 0.000 0.225 165 S C 2.029 176.681 174.600 0.088 0.000 1.030 165 S CA 1.118 59.364 58.200 0.076 0.000 0.999 165 S CB -0.319 62.905 63.200 0.041 0.000 0.844 165 S HN 0.382 nan 8.310 nan 0.000 0.459 166 H N -0.690 118.409 119.070 0.048 0.000 2.321 166 H HA -0.160 4.401 4.556 0.009 0.000 0.300 166 H C 2.072 177.450 175.328 0.082 0.000 1.087 166 H CA 2.146 58.219 56.048 0.042 0.000 1.319 166 H CB -0.778 29.004 29.762 0.034 0.000 1.379 166 H HN 0.634 nan 8.280 nan 0.000 0.501 167 Y N 1.245 121.609 120.300 0.108 0.000 2.128 167 Y HA -0.226 4.330 4.550 0.011 0.000 0.284 167 Y C 2.688 178.605 175.900 0.029 0.000 1.154 167 Y CA 1.805 59.941 58.100 0.059 0.000 1.149 167 Y CB -0.551 37.953 38.460 0.072 0.000 0.976 167 Y HN 0.131 nan 8.280 nan 0.000 0.505 168 L N -1.214 120.067 121.223 0.096 0.000 2.156 168 L HA -0.189 4.157 4.340 0.010 0.000 0.208 168 L C 2.567 179.371 176.870 -0.111 0.000 1.095 168 L CA 1.200 56.039 54.840 -0.001 0.000 0.770 168 L CB -0.613 41.504 42.059 0.096 0.000 0.914 168 L HN 0.133 nan 8.230 nan 0.000 0.439 169 S N -1.444 114.176 115.700 -0.134 0.000 2.356 169 S HA -0.221 4.255 4.470 0.010 0.000 0.223 169 S C 1.978 176.456 174.600 -0.203 0.000 1.032 169 S CA 0.949 59.033 58.200 -0.194 0.000 1.005 169 S CB -0.370 62.683 63.200 -0.245 0.000 0.867 169 S HN 0.474 nan 8.310 nan 0.000 0.449 170 H N 0.028 118.892 119.070 -0.343 0.000 2.290 170 H HA -0.134 4.427 4.556 0.010 0.000 0.298 170 H C 2.615 177.765 175.328 -0.297 0.000 1.087 170 H CA 1.814 57.668 56.048 -0.323 0.000 1.291 170 H CB -0.690 28.858 29.762 -0.357 0.000 1.369 170 H HN 0.463 nan 8.280 nan 0.000 0.492 171 C N 1.348 120.512 119.300 -0.226 0.000 2.413 171 C HA -0.146 4.320 4.460 0.010 0.000 0.277 171 C C 2.771 177.657 174.990 -0.172 0.000 1.265 171 C CA 1.610 60.478 59.018 -0.250 0.000 1.752 171 C CB -1.311 26.208 27.740 -0.368 0.000 1.998 171 C HN 0.624 nan 8.230 nan 0.000 0.489 172 N N 0.089 118.693 118.700 -0.161 0.000 2.244 172 N HA -0.087 4.658 4.740 0.010 0.000 0.183 172 N C 1.537 176.967 175.510 -0.133 0.000 1.016 172 N CA 1.783 54.754 53.050 -0.132 0.000 0.866 172 N CB -0.152 38.259 38.487 -0.127 0.000 0.980 172 N HN 0.401 nan 8.380 nan 0.000 0.430 173 V N 0.957 120.768 119.914 -0.171 0.000 2.295 173 V HA -0.211 3.915 4.120 0.010 0.000 0.246 173 V C 2.224 178.249 176.094 -0.114 0.000 1.049 173 V CA 1.586 63.791 62.300 -0.158 0.000 1.024 173 V CB -0.468 31.213 31.823 -0.236 0.000 0.648 173 V HN 0.346 nan 8.190 nan 0.000 0.447 174 K N -0.096 120.198 120.400 -0.176 0.000 2.032 174 K HA -0.250 4.075 4.320 0.010 0.000 0.209 174 K C 2.408 179.017 176.600 0.015 0.000 1.048 174 K CA 1.896 58.125 56.287 -0.096 0.000 0.927 174 K CB -0.334 32.100 32.500 -0.110 0.000 0.712 174 K HN 0.300 nan 8.250 nan 0.000 0.441 175 R N 0.903 121.383 120.500 -0.034 0.000 2.083 175 R HA -0.185 4.161 4.340 0.010 0.000 0.237 175 R C 2.285 178.569 176.300 -0.027 0.000 1.137 175 R CA 1.703 57.784 56.100 -0.030 0.000 0.951 175 R CB 0.060 30.322 30.300 -0.063 0.000 0.851 175 R HN 0.209 nan 8.270 nan 0.000 0.434 176 Q N -0.468 119.309 119.800 -0.038 0.000 2.137 176 Q HA -0.139 4.207 4.340 0.010 0.000 0.198 176 Q C 1.891 177.891 176.000 -0.000 0.000 0.960 176 Q CA 1.115 56.888 55.803 -0.051 0.000 0.847 176 Q CB -0.502 28.180 28.738 -0.093 0.000 0.915 176 Q HN 0.364 nan 8.270 nan 0.000 0.448 177 F N 3.001 122.889 119.950 -0.103 0.000 2.091 177 F HA -0.249 4.282 4.527 0.008 0.000 0.299 177 F C 1.640 177.374 175.800 -0.110 0.000 1.103 177 F CA 1.508 59.452 58.000 -0.093 0.000 1.228 177 F CB -0.126 38.825 39.000 -0.081 0.000 0.984 177 F HN 0.082 nan 8.300 nan 0.000 0.477 178 N N 0.526 119.280 118.700 0.090 0.000 2.289 178 N HA -0.133 4.613 4.740 0.010 0.000 0.184 178 N C 1.828 177.250 175.510 -0.146 0.000 1.016 178 N CA 1.252 54.283 53.050 -0.031 0.000 0.872 178 N CB -0.361 38.158 38.487 0.053 0.000 0.973 178 N HN 0.431 nan 8.380 nan 0.000 0.433 179 R N 0.260 120.691 120.500 -0.115 0.000 2.075 179 R HA 0.166 4.512 4.340 0.010 0.000 0.226 179 R C 2.215 178.424 176.300 -0.152 0.000 1.114 179 R CA 0.570 56.606 56.100 -0.107 0.000 0.972 179 R CB -0.190 30.073 30.300 -0.061 0.000 0.869 179 R HN 0.184 nan 8.270 nan 0.000 0.437 180 I N 1.443 121.894 120.570 -0.198 0.000 2.208 180 I HA -0.272 3.904 4.170 0.010 0.000 0.245 180 I C 2.342 178.259 176.117 -0.334 0.000 1.097 180 I CA 1.424 62.592 61.300 -0.220 0.000 1.363 180 I CB -0.300 37.572 38.000 -0.213 0.000 1.051 180 I HN 0.224 nan 8.210 nan 0.000 0.413 181 I N -1.931 118.302 120.570 -0.561 0.000 3.111 181 I HA -0.055 4.121 4.170 0.010 0.000 0.272 181 I C 1.849 177.652 176.117 -0.524 0.000 1.268 181 I CA 1.106 61.935 61.300 -0.785 0.000 1.467 181 I CB -0.316 36.845 38.000 -1.399 0.000 1.087 181 I HN 0.076 nan 8.210 nan 0.000 0.467 182 E N 1.629 121.641 120.200 -0.313 0.000 2.371 182 E HA 0.024 4.380 4.350 0.010 0.000 0.194 182 E C 0.510 177.041 176.600 -0.116 0.000 1.012 182 E CA 0.040 56.335 56.400 -0.176 0.000 0.860 182 E CB -0.383 29.246 29.700 -0.119 0.000 0.811 182 E HN 0.570 nan 8.360 nan 0.000 0.502 183 N N 2.126 120.753 118.700 -0.121 0.000 2.454 183 N HA -0.043 4.703 4.740 0.010 0.000 0.260 183 N C -1.907 173.573 175.510 -0.050 0.000 1.218 183 N CA -0.994 52.014 53.050 -0.070 0.000 0.904 183 N CB 1.593 40.042 38.487 -0.062 0.000 1.065 183 N HN -0.203 nan 8.380 nan 0.000 0.462 184 P HA -0.042 nan 4.420 nan 0.000 0.217 184 P C 1.084 178.379 177.300 -0.008 0.000 1.151 184 P CA 1.297 64.389 63.100 -0.014 0.000 0.828 184 P CB 0.104 31.797 31.700 -0.011 0.000 0.788 185 T N -0.526 114.020 114.554 -0.013 0.000 2.720 185 T HA -0.106 4.250 4.350 0.010 0.000 0.268 185 T C 1.852 176.547 174.700 -0.008 0.000 1.037 185 T CA 1.330 63.423 62.100 -0.012 0.000 1.144 185 T CB -1.048 67.811 68.868 -0.016 0.000 0.864 185 T HN -0.094 nan 8.240 nan 0.000 0.444 186 V N 1.389 121.295 119.914 -0.013 0.000 2.323 186 V HA -0.178 3.948 4.120 0.010 0.000 0.244 186 V C 2.686 178.816 176.094 0.060 0.000 1.041 186 V CA 1.559 63.859 62.300 0.000 0.000 1.025 186 V CB -0.683 31.108 31.823 -0.052 0.000 0.656 186 V HN 0.481 nan 8.190 nan 0.000 0.451 187 Q N -0.285 119.550 119.800 0.059 0.000 2.061 187 Q HA -0.219 4.126 4.340 0.010 0.000 0.204 187 Q C 2.358 178.399 176.000 0.068 0.000 0.984 187 Q CA 2.263 58.136 55.803 0.116 0.000 0.846 187 Q CB -0.460 28.323 28.738 0.074 0.000 0.902 187 Q HN 0.630 nan 8.270 nan 0.000 0.421 188 T N 0.832 115.404 114.554 0.031 0.000 2.708 188 T HA -0.163 4.193 4.350 0.010 0.000 0.266 188 T C 1.888 176.591 174.700 0.005 0.000 1.037 188 T CA 1.342 63.449 62.100 0.013 0.000 1.146 188 T CB -0.300 68.569 68.868 0.002 0.000 0.865 188 T HN 0.413 nan 8.240 nan 0.000 0.435 189 A N 0.739 123.561 122.820 0.004 0.000 1.930 189 A HA -0.007 4.319 4.320 0.010 0.000 0.217 189 A C 2.572 180.149 177.584 -0.012 0.000 1.175 189 A CA 1.152 53.185 52.037 -0.008 0.000 0.627 189 A CB -0.874 18.118 19.000 -0.014 0.000 0.815 189 A HN 0.355 nan 8.150 nan 0.000 0.443 190 V N -0.197 119.718 119.914 0.001 0.000 2.307 190 V HA -0.304 3.822 4.120 0.010 0.000 0.245 190 V C 2.614 178.665 176.094 -0.072 0.000 1.045 190 V CA 2.212 64.485 62.300 -0.044 0.000 1.024 190 V CB -0.940 30.852 31.823 -0.051 0.000 0.651 190 V HN 0.635 nan 8.190 nan 0.000 0.449 191 Q N 0.188 119.963 119.800 -0.042 0.000 2.152 191 Q HA -0.222 4.124 4.340 0.010 0.000 0.206 191 Q C 1.857 177.837 176.000 -0.033 0.000 0.985 191 Q CA 1.724 57.504 55.803 -0.039 0.000 0.863 191 Q CB -0.254 28.477 28.738 -0.011 0.000 0.904 191 Q HN 0.592 nan 8.270 nan 0.000 0.422 192 N N -0.802 117.883 118.700 -0.025 0.000 2.521 192 N HA 0.012 4.758 4.740 0.010 0.000 0.188 192 N C 0.636 176.132 175.510 -0.024 0.000 1.146 192 N CA 1.013 54.050 53.050 -0.021 0.000 0.893 192 N CB 0.627 39.103 38.487 -0.017 0.000 0.975 192 N HN 0.402 nan 8.380 nan 0.000 0.451 193 G N 0.919 109.699 108.800 -0.033 0.000 2.160 193 G HA2 -0.302 3.664 3.960 0.010 0.000 0.251 193 G HA3 -0.302 3.664 3.960 0.010 0.000 0.251 193 G C 0.584 175.470 174.900 -0.023 0.000 1.008 193 G CA 0.415 45.497 45.100 -0.030 0.000 0.724 193 G HN 0.474 nan 8.290 nan 0.000 0.514 194 E N -1.505 118.680 120.200 -0.024 0.000 2.476 194 E HA 0.428 4.784 4.350 0.010 0.000 0.199 194 E C 0.461 177.047 176.600 -0.022 0.000 1.021 194 E CA 0.085 56.472 56.400 -0.021 0.000 0.907 194 E CB 0.742 30.428 29.700 -0.023 0.000 0.974 194 E HN 0.428 nan 8.360 nan 0.000 0.489 195 L N 0.867 122.073 121.223 -0.029 0.000 2.472 195 L HA 0.308 4.654 4.340 0.010 0.000 0.260 195 L C -1.861 174.972 176.870 -0.061 0.000 0.963 195 L CA -0.452 54.366 54.840 -0.037 0.000 0.829 195 L CB 2.051 44.093 42.059 -0.028 0.000 1.348 195 L HN -0.223 nan 8.230 nan 0.000 0.408 196 Q N 3.122 122.854 119.800 -0.113 0.000 2.375 196 Q HA 0.738 5.084 4.340 0.010 0.000 0.271 196 Q C -1.544 174.221 176.000 -0.392 0.000 1.074 196 Q CA -1.040 54.639 55.803 -0.206 0.000 0.808 196 Q CB 3.090 31.719 28.738 -0.182 0.000 1.327 196 Q HN 0.475 nan 8.270 nan 0.000 0.441 197 V N 2.590 122.358 119.914 -0.244 0.000 2.448 197 V HA 0.427 4.553 4.120 0.010 0.000 0.295 197 V C -1.324 174.793 176.094 0.038 0.000 1.025 197 V CA -0.765 61.444 62.300 -0.152 0.000 0.859 197 V CB 0.542 32.344 31.823 -0.036 0.000 0.988 197 V HN 0.586 nan 8.190 nan 0.000 0.431 198 Y N 1.866 122.359 120.300 0.322 0.000 2.393 198 Y HA 0.764 5.321 4.550 0.011 0.000 0.341 198 Y C 0.680 176.750 175.900 0.284 0.000 0.988 198 Y CA -1.400 56.874 58.100 0.289 0.000 1.078 198 Y CB 1.973 40.537 38.460 0.173 0.000 1.203 198 Y HN 0.677 nan 8.280 nan 0.000 0.453 199 G N 3.778 112.730 108.800 0.254 0.000 2.384 199 G HA2 0.655 4.621 3.960 0.010 0.000 0.316 199 G HA3 0.655 4.621 3.960 0.010 0.000 0.316 199 G C -1.150 173.737 174.900 -0.022 0.000 1.160 199 G CA -0.581 44.556 45.100 0.061 0.000 0.936 199 G HN 0.536 nan 8.290 nan 0.000 0.455 200 L N 1.624 122.867 121.223 0.033 0.000 2.323 200 L HA 0.623 4.968 4.340 0.010 0.000 0.265 200 L C -0.949 175.931 176.870 0.017 0.000 1.012 200 L CA -1.221 53.645 54.840 0.042 0.000 0.820 200 L CB 2.467 44.614 42.059 0.147 0.000 1.334 200 L HN 0.353 nan 8.230 nan 0.000 0.427 201 L N 1.614 122.847 121.223 0.017 0.000 2.343 201 L HA 0.414 4.760 4.340 0.010 0.000 0.278 201 L C -1.107 175.809 176.870 0.077 0.000 0.996 201 L CA -0.194 54.652 54.840 0.010 0.000 0.831 201 L CB 1.322 43.341 42.059 -0.067 0.000 1.232 201 L HN 0.393 nan 8.230 nan 0.000 0.413 202 Y N 5.003 125.276 120.300 -0.045 0.000 2.336 202 Y HA 0.373 4.926 4.550 0.005 0.000 0.335 202 Y C 0.104 175.948 175.900 -0.092 0.000 1.046 202 Y CA -0.079 57.971 58.100 -0.082 0.000 1.198 202 Y CB 0.646 38.959 38.460 -0.244 0.000 1.182 202 Y HN 0.728 nan 8.280 nan 0.000 0.502 203 N N 5.654 124.048 118.700 -0.510 0.000 2.420 203 N HA 0.051 4.797 4.740 0.010 0.000 0.249 203 N C 0.816 175.983 175.510 -0.571 0.000 1.033 203 N CA -0.077 52.758 53.050 -0.358 0.000 0.944 203 N CB 1.243 39.614 38.487 -0.193 0.000 1.113 203 N HN 0.694 nan 8.380 nan 0.000 0.502 204 V N 1.670 121.437 119.914 -0.246 0.000 2.594 204 V HA -0.122 4.004 4.120 0.010 0.000 0.253 204 V C 1.363 177.418 176.094 -0.065 0.000 1.069 204 V CA 1.526 63.791 62.300 -0.059 0.000 1.082 204 V CB -0.545 31.356 31.823 0.129 0.000 0.680 204 V HN 0.590 nan 8.190 nan 0.000 0.469 205 E N 1.229 121.379 120.200 -0.084 0.000 2.358 205 E HA -0.086 4.270 4.350 0.010 0.000 0.195 205 E C 1.280 177.840 176.600 -0.066 0.000 1.010 205 E CA 1.160 57.531 56.400 -0.047 0.000 0.856 205 E CB 0.020 29.701 29.700 -0.031 0.000 0.795 205 E HN 0.997 nan 8.360 nan 0.000 0.504 206 D N -2.428 117.892 120.400 -0.132 0.000 2.490 206 D HA 0.084 4.730 4.640 0.010 0.000 0.246 206 D C 1.196 177.414 176.300 -0.136 0.000 1.196 206 D CA 0.541 54.478 54.000 -0.105 0.000 0.812 206 D CB 0.197 40.949 40.800 -0.080 0.000 1.191 206 D HN 0.080 nan 8.370 nan 0.000 0.531 207 G N 0.746 109.354 108.800 -0.320 0.000 2.179 207 G HA2 -0.261 3.705 3.960 0.010 0.000 0.260 207 G HA3 -0.261 3.705 3.960 0.010 0.000 0.260 207 G C -0.039 174.719 174.900 -0.238 0.000 0.977 207 G CA 0.384 45.301 45.100 -0.305 0.000 0.641 207 G HN 0.400 nan 8.290 nan 0.000 0.533 208 L N 0.655 121.719 121.223 -0.265 0.000 2.349 208 L HA 0.536 4.882 4.340 0.010 0.000 0.275 208 L C 0.982 177.802 176.870 -0.084 0.000 1.115 208 L CA -0.756 54.021 54.840 -0.106 0.000 0.820 208 L CB 1.064 43.080 42.059 -0.071 0.000 1.135 208 L HN 0.057 nan 8.230 nan 0.000 0.445 209 L N 3.641 124.894 121.223 0.050 0.000 2.312 209 L HA 0.386 4.732 4.340 0.010 0.000 0.281 209 L C -0.042 176.859 176.870 0.051 0.000 1.070 209 L CA -0.088 54.812 54.840 0.100 0.000 0.805 209 L CB 1.254 43.411 42.059 0.163 0.000 1.174 209 L HN 0.607 nan 8.230 nan 0.000 0.434 210 Q N 1.607 121.437 119.800 0.049 0.000 2.353 210 Q HA 0.359 4.705 4.340 0.010 0.000 0.268 210 Q C -1.224 174.791 176.000 0.024 0.000 1.045 210 Q CA -0.698 55.129 55.803 0.039 0.000 0.811 210 Q CB 2.159 30.933 28.738 0.060 0.000 1.305 210 Q HN 0.597 nan 8.270 nan 0.000 0.447 211 T N 3.141 117.702 114.554 0.011 0.000 2.779 211 T HA 0.143 4.499 4.350 0.010 0.000 0.296 211 T C 0.831 175.505 174.700 -0.043 0.000 0.938 211 T CA -0.374 61.715 62.100 -0.019 0.000 1.119 211 T CB 1.170 70.024 68.868 -0.024 0.000 0.891 211 T HN 0.492 nan 8.240 nan 0.000 0.526 212 V N 2.371 122.198 119.914 -0.145 0.000 2.581 212 V HA 0.205 4.331 4.120 0.010 0.000 0.240 212 V C 1.014 176.925 176.094 -0.305 0.000 1.054 212 V CA 0.624 62.756 62.300 -0.280 0.000 1.076 212 V CB 0.520 32.027 31.823 -0.526 0.000 0.748 212 V HN 0.795 nan 8.190 nan 0.000 0.474 213 S N -0.922 114.525 115.700 -0.421 0.000 2.550 213 S HA 0.620 5.096 4.470 0.010 0.000 0.270 213 S C -0.667 173.694 174.600 -0.398 0.000 1.145 213 S CA -0.320 57.493 58.200 -0.646 0.000 0.852 213 S CB 2.248 64.501 63.200 -1.579 0.000 1.119 213 S HN 0.581 nan 8.310 nan 0.000 0.465 214 T N 0.322 114.841 114.554 -0.058 0.000 2.912 214 T HA 0.708 5.064 4.350 0.010 0.000 0.299 214 T C -1.690 173.341 174.700 0.551 0.000 1.052 214 T CA -0.577 61.726 62.100 0.338 0.000 0.996 214 T CB 1.547 70.587 68.868 0.287 0.000 1.070 214 T HN 0.551 nan 8.240 nan 0.000 0.465 215 Y N 2.580 123.125 120.300 0.409 0.000 2.333 215 Y HA 0.550 5.105 4.550 0.009 0.000 0.324 215 Y C -0.155 175.802 175.900 0.095 0.000 1.033 215 Y CA -0.255 57.982 58.100 0.229 0.000 1.224 215 Y CB 1.378 39.911 38.460 0.122 0.000 1.120 215 Y HN 1.230 nan 8.280 nan 0.000 0.457 216 T N 0.731 115.167 114.554 -0.197 0.000 2.742 216 T HA 0.303 4.659 4.350 0.010 0.000 0.282 216 T C 0.813 175.333 174.700 -0.301 0.000 1.025 216 T CA -0.778 61.210 62.100 -0.186 0.000 1.020 216 T CB 1.880 70.740 68.868 -0.014 0.000 1.317 216 T HN 0.555 nan 8.240 nan 0.000 0.538 217 K N -0.193 120.101 120.400 -0.178 0.000 2.152 217 K HA -0.080 4.246 4.320 0.010 0.000 0.206 217 K C 1.850 178.378 176.600 -0.119 0.000 1.048 217 K CA 2.043 58.239 56.287 -0.151 0.000 0.933 217 K CB -0.498 31.953 32.500 -0.083 0.000 0.721 217 K HN 0.555 nan 8.250 nan 0.000 0.447 218 V N -1.193 118.671 119.914 -0.083 0.000 3.590 218 V HA 0.066 4.191 4.120 0.010 0.000 0.265 218 V C 0.644 176.717 176.094 -0.035 0.000 1.239 218 V CA 0.147 62.420 62.300 -0.045 0.000 1.117 218 V CB -0.576 31.237 31.823 -0.018 0.000 0.818 218 V HN 0.247 nan 8.190 nan 0.000 0.451 219 T N 0.588 115.110 114.554 -0.053 0.000 2.928 219 T HA 0.342 4.697 4.350 0.010 0.000 0.305 219 T C -2.394 172.306 174.700 -0.001 0.000 1.035 219 T CA -1.030 61.066 62.100 -0.008 0.000 1.145 219 T CB 0.189 69.075 68.868 0.030 0.000 0.963 219 T HN 0.322 nan 8.240 nan 0.000 0.545 220 P HA 0.269 nan 4.420 nan 0.000 0.264 220 P C -0.172 177.173 177.300 0.075 0.000 1.193 220 P CA -0.082 63.043 63.100 0.043 0.000 0.763 220 P CB 0.426 32.154 31.700 0.047 0.000 0.810 221 K N 0.000 120.441 120.400 0.069 0.000 2.780 221 K HA 0.000 4.326 4.320 0.010 0.000 0.191 221 K CA 0.000 56.351 56.287 0.106 0.000 0.838 221 K CB 0.000 32.569 32.500 0.114 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543