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_B 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 0.000 175.504 175.510 -0.011 0.000 1.280 17 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 17 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 18 L N 0.529 121.746 121.223 -0.010 0.000 2.046 18 L HA 0.038 4.392 4.340 0.022 0.000 0.208 18 L C 2.564 179.430 176.870 -0.007 0.000 1.077 18 L CA 2.214 57.048 54.840 -0.010 0.000 0.747 18 L CB -0.855 41.199 42.059 -0.009 0.000 0.896 18 L HN 0.793 nan 8.230 nan 0.000 0.432 19 Q N -0.713 119.084 119.800 -0.004 0.000 2.061 19 Q HA -0.258 4.096 4.340 0.022 0.000 0.204 19 Q C 1.705 177.706 176.000 0.002 0.000 0.984 19 Q CA 2.239 58.042 55.803 -0.000 0.000 0.846 19 Q CB -0.126 28.613 28.738 0.000 0.000 0.902 19 Q HN 0.587 nan 8.270 nan 0.000 0.421 20 D N 0.328 120.728 120.400 -0.000 0.000 2.144 20 D HA -0.144 4.509 4.640 0.022 0.000 0.199 20 D C 1.947 178.247 176.300 -0.000 0.000 0.984 20 D CA 0.839 54.840 54.000 0.001 0.000 0.834 20 D CB -0.115 40.684 40.800 -0.001 0.000 0.955 20 D HN 0.321 nan 8.370 nan 0.000 0.465 21 I N 0.828 121.393 120.570 -0.008 0.000 2.202 21 I HA -0.171 4.012 4.170 0.022 0.000 0.242 21 I C 2.543 178.656 176.117 -0.007 0.000 1.091 21 I CA 0.680 61.970 61.300 -0.017 0.000 1.368 21 I CB -0.842 37.141 38.000 -0.028 0.000 1.058 21 I HN 0.047 nan 8.210 nan 0.000 0.410 22 L N 0.705 121.928 121.223 0.000 0.000 2.046 22 L HA -0.173 4.180 4.340 0.022 0.000 0.208 22 L C 2.856 179.742 176.870 0.027 0.000 1.077 22 L CA 1.342 56.189 54.840 0.012 0.000 0.747 22 L CB -0.764 41.300 42.059 0.008 0.000 0.896 22 L HN 0.185 nan 8.230 nan 0.000 0.432 23 A N 0.170 123.003 122.820 0.023 0.000 1.902 23 A HA -0.141 4.192 4.320 0.022 0.000 0.217 23 A C 2.541 180.155 177.584 0.050 0.000 1.181 23 A CA 1.705 53.761 52.037 0.032 0.000 0.623 23 A CB -0.648 18.366 19.000 0.023 0.000 0.818 23 A HN 0.392 nan 8.150 nan 0.000 0.443 24 A N 0.273 123.119 122.820 0.044 0.000 1.930 24 A HA -0.206 4.127 4.320 0.022 0.000 0.217 24 A C 2.066 179.717 177.584 0.112 0.000 1.175 24 A CA 1.695 53.769 52.037 0.062 0.000 0.627 24 A CB -0.746 18.269 19.000 0.025 0.000 0.815 24 A HN 0.721 nan 8.150 nan 0.000 0.443 25 N N 0.506 119.258 118.700 0.086 0.000 2.084 25 N HA -0.154 4.599 4.740 0.022 0.000 0.190 25 N C 1.978 177.641 175.510 0.255 0.000 1.030 25 N CA 1.589 54.733 53.050 0.156 0.000 0.849 25 N CB -0.271 38.258 38.487 0.070 0.000 1.012 25 N HN 0.334 nan 8.380 nan 0.000 0.423 26 A N 1.551 124.458 122.820 0.144 0.000 1.883 26 A HA -0.211 4.122 4.320 0.022 0.000 0.217 26 A C 2.243 179.895 177.584 0.114 0.000 1.186 26 A CA 1.851 53.953 52.037 0.108 0.000 0.624 26 A CB -0.783 18.252 19.000 0.057 0.000 0.822 26 A HN 0.499 nan 8.150 nan 0.000 0.444 27 K N -1.646 118.825 120.400 0.120 0.000 2.032 27 K HA -0.241 4.092 4.320 0.022 0.000 0.209 27 K C 1.854 178.541 176.600 0.145 0.000 1.048 27 K CA 1.882 58.233 56.287 0.107 0.000 0.927 27 K CB -0.414 32.145 32.500 0.098 0.000 0.712 27 K HN 0.637 nan 8.250 nan 0.000 0.441 28 W N 1.092 122.408 121.300 0.026 0.000 2.318 28 W HA -0.271 4.391 4.660 0.004 0.000 0.313 28 W C 1.943 178.505 176.519 0.071 0.000 1.221 28 W CA 2.646 60.016 57.345 0.041 0.000 1.266 28 W CB -0.601 28.880 29.460 0.036 0.000 1.150 28 W HN 0.206 nan 8.180 nan 0.000 0.496 29 A N -0.335 122.540 122.820 0.092 0.000 1.933 29 A HA -0.243 4.090 4.320 0.022 0.000 0.218 29 A C 2.113 179.609 177.584 -0.147 0.000 1.175 29 A CA 2.398 54.346 52.037 -0.150 0.000 0.628 29 A CB -1.539 17.489 19.000 0.047 0.000 0.814 29 A HN 0.383 nan 8.150 nan 0.000 0.444 30 S N -0.689 114.970 115.700 -0.068 0.000 2.356 30 S HA -0.241 4.242 4.470 0.022 0.000 0.223 30 S C 2.142 176.700 174.600 -0.069 0.000 1.032 30 S CA 1.730 59.898 58.200 -0.053 0.000 1.005 30 S CB -0.413 62.775 63.200 -0.020 0.000 0.867 30 S HN 0.676 nan 8.310 nan 0.000 0.449 31 Q N -0.097 119.648 119.800 -0.092 0.000 2.170 31 Q HA -0.091 4.263 4.340 0.022 0.000 0.203 31 Q C 2.255 178.157 176.000 -0.163 0.000 0.976 31 Q CA 1.644 57.385 55.803 -0.102 0.000 0.858 31 Q CB -0.207 28.488 28.738 -0.071 0.000 0.907 31 Q HN 0.609 nan 8.270 nan 0.000 0.433 32 M N 0.367 119.790 119.600 -0.295 0.000 2.123 32 M HA -0.154 4.339 4.480 0.022 0.000 0.263 32 M C 1.738 177.985 176.300 -0.088 0.000 1.069 32 M CA 1.377 56.493 55.300 -0.306 0.000 1.133 32 M CB 0.017 32.262 32.600 -0.592 0.000 1.356 32 M HN 0.118 nan 8.290 nan 0.000 0.415 33 N N 0.395 119.147 118.700 0.088 0.000 2.223 33 N HA -0.134 4.619 4.740 0.022 0.000 0.185 33 N C 1.047 176.585 175.510 0.047 0.000 1.016 33 N CA 1.777 54.941 53.050 0.189 0.000 0.863 33 N CB -0.169 38.392 38.487 0.123 0.000 0.983 33 N HN 0.464 nan 8.380 nan 0.000 0.429 34 N N -0.897 117.800 118.700 -0.005 0.000 2.250 34 N HA 0.059 4.812 4.740 0.022 0.000 0.181 34 N C 1.428 176.924 175.510 -0.024 0.000 1.017 34 N CA 0.731 53.772 53.050 -0.014 0.000 0.866 34 N CB 0.168 38.643 38.487 -0.020 0.000 0.985 34 N HN 0.226 nan 8.380 nan 0.000 0.429 35 I N 0.135 120.679 120.570 -0.044 0.000 2.235 35 I HA -0.100 4.083 4.170 0.022 0.000 0.241 35 I C 0.447 176.530 176.117 -0.056 0.000 1.085 35 I CA 0.952 62.222 61.300 -0.051 0.000 1.378 35 I CB 0.253 38.214 38.000 -0.065 0.000 1.076 35 I HN 0.076 nan 8.210 nan 0.000 0.415 36 Q N 0.093 119.843 119.800 -0.083 0.000 3.090 36 Q HA 0.232 4.585 4.340 0.022 0.000 0.241 36 Q C -2.033 173.898 176.000 -0.115 0.000 0.958 36 Q CA -1.375 54.364 55.803 -0.107 0.000 0.715 36 Q CB 1.473 30.118 28.738 -0.155 0.000 1.298 36 Q HN 0.131 nan 8.270 nan 0.000 0.468 37 P HA -0.084 nan 4.420 nan 0.000 0.221 37 P C 1.309 178.645 177.300 0.060 0.000 1.150 37 P CA 1.043 64.199 63.100 0.092 0.000 0.800 37 P CB 0.323 32.070 31.700 0.078 0.000 0.787 38 T N -1.258 113.284 114.554 -0.021 0.000 3.113 38 T HA -0.019 4.344 4.350 0.022 0.000 0.263 38 T C 1.420 176.066 174.700 -0.089 0.000 1.143 38 T CA 0.401 62.485 62.100 -0.026 0.000 1.090 38 T CB -0.719 68.135 68.868 -0.023 0.000 0.922 38 T HN -0.198 nan 8.240 nan 0.000 0.521 39 L N 0.505 121.585 121.223 -0.238 0.000 2.376 39 L HA 0.330 4.683 4.340 0.022 0.000 0.219 39 L C 0.396 177.021 176.870 -0.408 0.000 1.133 39 L CA 0.934 55.550 54.840 -0.374 0.000 0.816 39 L CB -0.702 41.024 42.059 -0.555 0.000 0.933 39 L HN 0.269 nan 8.230 nan 0.000 0.449 50 P HA 0.396 nan 4.420 nan 0.000 0.274 50 P C 0.179 177.418 177.300 -0.101 0.000 1.231 50 P CA -0.252 62.775 63.100 -0.123 0.000 0.790 50 P CB 0.289 31.960 31.700 -0.050 0.000 0.951 51 H N -2.286 116.800 119.070 0.026 0.000 2.648 51 H HA 0.315 4.885 4.556 0.022 0.000 0.265 51 H C -0.244 175.110 175.328 0.045 0.000 0.961 51 H CA -0.204 55.856 56.048 0.020 0.000 1.185 51 H CB -0.142 29.637 29.762 0.029 0.000 1.449 51 H HN 0.176 nan 8.280 nan 0.000 0.523 52 T N 1.655 116.216 114.554 0.012 0.000 2.881 52 T HA 0.356 4.719 4.350 0.022 0.000 0.290 52 T C -1.218 173.583 174.700 0.167 0.000 1.000 52 T CA -0.790 61.404 62.100 0.157 0.000 0.978 52 T CB 2.198 71.220 68.868 0.256 0.000 0.997 52 T HN 0.191 nan 8.240 nan 0.000 0.443 53 L N 4.175 125.520 121.223 0.203 0.000 2.264 53 L HA 0.705 5.058 4.340 0.022 0.000 0.289 53 L C -1.234 175.820 176.870 0.307 0.000 1.044 53 L CA -0.569 54.444 54.840 0.289 0.000 0.807 53 L CB 0.116 42.329 42.059 0.257 0.000 1.192 53 L HN 0.637 nan 8.230 nan 0.000 0.425 54 F N 6.291 126.334 119.950 0.155 0.000 2.427 54 F HA 0.647 5.188 4.527 0.024 0.000 0.346 54 F C -0.611 175.255 175.800 0.110 0.000 1.120 54 F CA -0.609 57.460 58.000 0.115 0.000 1.033 54 F CB 0.946 39.985 39.000 0.065 0.000 1.126 54 F HN 0.370 nan 8.300 nan 0.000 0.462 55 I N 6.155 126.571 120.570 -0.258 0.000 2.382 55 I HA 0.586 4.769 4.170 0.022 0.000 0.286 55 I C 0.210 176.020 176.117 -0.511 0.000 1.002 55 I CA -0.378 60.788 61.300 -0.224 0.000 1.135 55 I CB 1.245 39.206 38.000 -0.067 0.000 1.288 55 I HN 0.729 nan 8.210 nan 0.000 0.448 56 G N 3.953 112.532 108.800 -0.368 0.000 2.733 56 G HA2 0.456 4.429 3.960 0.022 0.000 0.288 56 G HA3 0.456 4.429 3.960 0.022 0.000 0.288 56 G C -1.401 173.391 174.900 -0.180 0.000 1.373 56 G CA -0.558 44.374 45.100 -0.280 0.000 0.895 56 G HN 0.619 nan 8.290 nan 0.000 0.479 57 C N -0.090 119.203 119.300 -0.011 0.000 2.604 57 C HA 0.479 4.952 4.460 0.022 0.000 0.396 57 C C 2.231 177.158 174.990 -0.105 0.000 1.282 57 C CA 0.038 59.080 59.018 0.039 0.000 2.292 57 C CB 0.617 28.576 27.740 0.365 0.000 2.633 57 C HN 0.702 nan 8.230 nan 0.000 0.620 58 S N 1.727 117.385 115.700 -0.070 0.000 2.469 58 S HA -0.103 4.381 4.470 0.022 0.000 0.238 58 S C 0.686 175.233 174.600 -0.088 0.000 0.998 58 S CA 0.645 58.789 58.200 -0.093 0.000 0.957 58 S CB -0.556 62.602 63.200 -0.069 0.000 0.764 58 S HN 0.928 nan 8.310 nan 0.000 0.514 59 D N 1.853 122.230 120.400 -0.039 0.000 2.752 59 D HA -0.077 4.576 4.640 0.022 0.000 0.225 59 D C 1.158 177.411 176.300 -0.077 0.000 1.104 59 D CA 0.517 54.494 54.000 -0.038 0.000 0.832 59 D CB 0.630 41.359 40.800 -0.119 0.000 1.161 59 D HN 0.363 nan 8.370 nan 0.000 0.505 60 S N 3.942 119.616 115.700 -0.045 0.000 2.474 60 S HA -0.122 4.361 4.470 0.022 0.000 0.235 60 S C 1.571 176.152 174.600 -0.032 0.000 0.997 60 S CA 0.484 58.654 58.200 -0.051 0.000 0.949 60 S CB 0.117 63.298 63.200 -0.032 0.000 0.766 60 S HN 0.529 nan 8.310 nan 0.000 0.517 61 R N 0.156 120.663 120.500 0.012 0.000 2.275 61 R HA 0.239 4.593 4.340 0.022 0.000 0.199 61 R C 0.205 176.545 176.300 0.065 0.000 0.989 61 R CA 0.596 56.729 56.100 0.055 0.000 1.016 61 R CB 0.000 30.355 30.300 0.090 0.000 0.918 61 R HN 0.819 nan 8.270 nan 0.000 0.473 62 Y N -1.030 119.100 120.300 -0.283 0.000 2.625 62 Y HA 0.516 5.079 4.550 0.021 0.000 0.338 62 Y C -1.154 174.573 175.900 -0.288 0.000 1.123 62 Y CA -1.593 56.249 58.100 -0.430 0.000 1.046 62 Y CB 1.310 39.175 38.460 -0.992 0.000 1.299 62 Y HN -0.094 nan 8.280 nan 0.000 0.464 63 N N -1.310 117.115 118.700 -0.458 0.000 3.517 63 N HA 0.080 4.833 4.740 0.022 0.000 0.329 63 N C 0.230 175.326 175.510 -0.690 0.000 1.569 63 N CA -0.166 52.570 53.050 -0.524 0.000 0.852 63 N CB -0.125 38.153 38.487 -0.348 0.000 1.955 63 N HN 0.752 nan 8.380 nan 0.000 0.555 64 E N 0.284 119.982 120.200 -0.836 0.000 2.265 64 E HA -0.186 4.177 4.350 0.022 0.000 0.196 64 E C 0.180 176.461 176.600 -0.531 0.000 0.996 64 E CA 1.349 57.104 56.400 -1.076 0.000 0.832 64 E CB -0.857 28.440 29.700 -0.672 0.000 0.756 64 E HN 0.668 nan 8.360 nan 0.000 0.491 65 N N 0.823 119.329 118.700 -0.322 0.000 2.443 65 N HA -0.112 4.641 4.740 0.022 0.000 0.184 65 N C 2.131 177.583 175.510 -0.097 0.000 1.037 65 N CA 1.256 54.211 53.050 -0.158 0.000 0.896 65 N CB -0.463 37.966 38.487 -0.098 0.000 0.959 65 N HN 0.529 nan 8.380 nan 0.000 0.442 66 C N -0.071 119.158 119.300 -0.118 0.000 2.419 66 C HA 0.076 4.549 4.460 0.022 0.000 0.283 66 C C 2.129 177.167 174.990 0.080 0.000 1.373 66 C CA -0.122 58.917 59.018 0.035 0.000 1.781 66 C CB -1.453 26.341 27.740 0.089 0.000 1.886 66 C HN 0.377 nan 8.230 nan 0.000 0.520 67 L N 1.263 122.493 121.223 0.011 0.000 2.275 67 L HA 0.165 4.519 4.340 0.022 0.000 0.215 67 L C 2.388 179.298 176.870 0.066 0.000 1.119 67 L CA 1.271 56.155 54.840 0.073 0.000 0.790 67 L CB -0.987 41.113 42.059 0.069 0.000 0.919 67 L HN 0.613 nan 8.230 nan 0.000 0.443 68 G N 0.334 109.156 108.800 0.037 0.000 2.143 68 G HA2 -0.249 3.724 3.960 0.022 0.000 0.249 68 G HA3 -0.249 3.724 3.960 0.022 0.000 0.249 68 G C 0.306 175.230 174.900 0.040 0.000 0.981 68 G CA 0.273 45.397 45.100 0.039 0.000 0.665 68 G HN 0.286 nan 8.290 nan 0.000 0.528 69 V N -2.493 117.449 119.914 0.047 0.000 3.302 69 V HA 0.894 5.027 4.120 0.022 0.000 0.316 69 V C 1.136 177.257 176.094 0.045 0.000 1.111 69 V CA -1.640 60.702 62.300 0.071 0.000 1.029 69 V CB 1.214 33.127 31.823 0.150 0.000 1.170 69 V HN 0.277 nan 8.190 nan 0.000 0.452 70 L N 2.456 123.715 121.223 0.059 0.000 2.467 70 L HA 0.367 4.720 4.340 0.022 0.000 0.270 70 L C -1.990 174.882 176.870 0.003 0.000 1.205 70 L CA -0.842 54.012 54.840 0.024 0.000 0.828 70 L CB -0.389 41.688 42.059 0.030 0.000 1.101 70 L HN 0.610 nan 8.230 nan 0.000 0.479 71 P HA 0.181 nan 4.420 nan 0.000 0.275 71 P C 0.624 177.909 177.300 -0.025 0.000 1.227 71 P CA 0.258 63.344 63.100 -0.024 0.000 0.781 71 P CB 1.234 32.916 31.700 -0.029 0.000 0.906 72 G N 2.461 111.253 108.800 -0.013 0.000 2.175 72 G HA2 -0.243 3.730 3.960 0.022 0.000 0.244 72 G HA3 -0.243 3.730 3.960 0.022 0.000 0.244 72 G C 0.778 175.660 174.900 -0.031 0.000 0.982 72 G CA 0.009 45.108 45.100 -0.001 0.000 0.641 72 G HN 0.563 nan 8.290 nan 0.000 0.527 73 E N -0.815 119.338 120.200 -0.078 0.000 2.415 73 E HA 0.280 4.643 4.350 0.022 0.000 0.197 73 E C 0.180 176.542 176.600 -0.398 0.000 1.007 73 E CA 0.686 56.937 56.400 -0.249 0.000 0.890 73 E CB 0.769 30.388 29.700 -0.136 0.000 0.891 73 E HN 0.344 nan 8.360 nan 0.000 0.496 74 V N 1.850 121.675 119.914 -0.148 0.000 2.447 74 V HA 0.218 4.351 4.120 0.022 0.000 0.292 74 V C -0.825 175.321 176.094 0.087 0.000 1.021 74 V CA -0.772 61.499 62.300 -0.049 0.000 0.850 74 V CB 1.097 32.886 31.823 -0.055 0.000 1.005 74 V HN 0.043 nan 8.190 nan 0.000 0.426 75 F N 3.684 123.636 119.950 0.003 0.000 2.410 75 F HA 0.627 5.168 4.527 0.023 0.000 0.348 75 F C 0.539 176.426 175.800 0.145 0.000 1.106 75 F CA 0.445 58.487 58.000 0.070 0.000 1.163 75 F CB 1.230 40.272 39.000 0.071 0.000 1.129 75 F HN 0.470 nan 8.300 nan 0.000 0.516 76 T N 6.090 120.491 114.554 -0.254 0.000 2.841 76 T HA 0.144 4.507 4.350 0.022 0.000 0.285 76 T C -1.828 172.876 174.700 0.006 0.000 0.991 76 T CA -0.316 61.786 62.100 0.004 0.000 0.966 76 T CB 0.626 69.501 68.868 0.013 0.000 0.962 76 T HN 0.556 nan 8.240 nan 0.000 0.438 77 W N 4.448 125.720 121.300 -0.047 0.000 2.329 77 W HA 0.590 5.263 4.660 0.021 0.000 0.312 77 W C -0.732 175.776 176.519 -0.018 0.000 1.054 77 W CA -1.505 55.812 57.345 -0.046 0.000 1.245 77 W CB 0.509 29.974 29.460 0.007 0.000 1.255 77 W HN 0.409 nan 8.180 nan 0.000 0.436 78 K N 5.787 126.180 120.400 -0.012 0.000 2.450 78 K HA 0.302 4.636 4.320 0.022 0.000 0.257 78 K C -0.715 175.756 176.600 -0.214 0.000 0.953 78 K CA -0.443 55.748 56.287 -0.159 0.000 0.844 78 K CB 0.882 33.327 32.500 -0.092 0.000 1.103 78 K HN 0.652 nan 8.250 nan 0.000 0.429 79 N N -0.249 118.254 118.700 -0.328 0.000 2.455 79 N HA 0.252 5.006 4.740 0.022 0.000 0.278 79 N C -0.962 174.492 175.510 -0.093 0.000 1.291 79 N CA -0.877 52.053 53.050 -0.199 0.000 0.780 79 N CB 1.072 39.415 38.487 -0.241 0.000 1.520 79 N HN -0.030 nan 8.380 nan 0.000 0.486 80 V N 0.793 120.692 119.914 -0.024 0.000 2.557 80 V HA 0.263 4.396 4.120 0.022 0.000 0.301 80 V C 1.306 177.499 176.094 0.164 0.000 1.026 80 V CA 0.922 63.244 62.300 0.038 0.000 1.137 80 V CB -0.433 31.326 31.823 -0.105 0.000 0.917 80 V HN 1.188 nan 8.190 nan 0.000 0.484 81 A N 5.172 128.061 122.820 0.116 0.000 2.816 81 A HA -0.252 4.082 4.320 0.022 0.000 0.270 81 A C 1.088 178.669 177.584 -0.006 0.000 1.413 81 A CA 0.942 53.025 52.037 0.077 0.000 0.866 81 A CB -2.105 16.940 19.000 0.075 0.000 1.032 81 A HN 2.119 nan 8.150 nan 0.000 0.642 82 N N -2.043 116.624 118.700 -0.056 0.000 2.699 82 N HA -0.214 4.539 4.740 0.022 0.000 0.256 82 N C -0.274 175.091 175.510 -0.242 0.000 0.993 82 N CA 1.461 54.395 53.050 -0.193 0.000 0.759 82 N CB -1.863 36.541 38.487 -0.139 0.000 0.906 82 N HN 0.886 nan 8.380 nan 0.000 0.541 83 I N 0.249 120.666 120.570 -0.256 0.000 2.371 83 I HA 0.119 4.302 4.170 0.022 0.000 0.290 83 I C 0.391 176.322 176.117 -0.311 0.000 1.028 83 I CA -0.612 60.502 61.300 -0.309 0.000 1.345 83 I CB 1.229 38.982 38.000 -0.411 0.000 1.407 83 I HN 0.267 nan 8.210 nan 0.000 0.501 84 C N 5.725 124.877 119.300 -0.248 0.000 2.787 84 C HA 0.284 4.757 4.460 0.022 0.000 0.265 84 C C 0.290 175.255 174.990 -0.042 0.000 1.190 84 C CA -0.783 58.207 59.018 -0.046 0.000 1.616 84 C CB -1.250 26.498 27.740 0.014 0.000 1.732 84 C HN 0.593 nan 8.230 nan 0.000 0.433 85 H N 1.067 120.172 119.070 0.058 0.000 2.886 85 H HA 0.034 4.603 4.556 0.022 0.000 0.329 85 H C 1.372 176.733 175.328 0.054 0.000 1.044 85 H CA 0.475 56.542 56.048 0.033 0.000 1.456 85 H CB 1.109 30.881 29.762 0.017 0.000 1.464 85 H HN 0.502 nan 8.280 nan 0.000 0.573 86 S N 2.503 118.290 115.700 0.145 0.000 2.387 86 S HA -0.138 4.345 4.470 0.022 0.000 0.230 86 S C 1.378 176.026 174.600 0.081 0.000 1.035 86 S CA 1.252 59.504 58.200 0.086 0.000 1.014 86 S CB 0.156 63.387 63.200 0.051 0.000 0.836 86 S HN 0.606 nan 8.310 nan 0.000 0.466 87 E N 0.908 121.161 120.200 0.088 0.000 2.476 87 E HA 0.142 4.505 4.350 0.022 0.000 0.196 87 E C -0.236 176.399 176.600 0.058 0.000 1.029 87 E CA -0.074 56.358 56.400 0.052 0.000 0.896 87 E CB -0.164 29.551 29.700 0.025 0.000 1.012 87 E HN 0.381 nan 8.360 nan 0.000 0.475 88 D N 0.953 121.420 120.400 0.112 0.000 2.417 88 D HA -0.050 4.603 4.640 0.022 0.000 0.250 88 D C 1.127 177.465 176.300 0.062 0.000 1.166 88 D CA -0.148 53.925 54.000 0.121 0.000 0.881 88 D CB 0.918 41.865 40.800 0.245 0.000 1.164 88 D HN -0.090 nan 8.370 nan 0.000 0.467 89 L N 3.933 125.174 121.223 0.030 0.000 2.046 89 L HA -0.149 4.205 4.340 0.022 0.000 0.208 89 L C 2.040 178.868 176.870 -0.069 0.000 1.077 89 L CA 1.887 56.720 54.840 -0.013 0.000 0.747 89 L CB -0.807 41.244 42.059 -0.013 0.000 0.896 89 L HN 0.561 nan 8.230 nan 0.000 0.432 90 T N -0.188 114.312 114.554 -0.090 0.000 2.720 90 T HA -0.223 4.140 4.350 0.022 0.000 0.268 90 T C 1.798 176.172 174.700 -0.543 0.000 1.037 90 T CA 1.700 63.624 62.100 -0.293 0.000 1.144 90 T CB -0.494 68.235 68.868 -0.231 0.000 0.864 90 T HN 0.350 nan 8.240 nan 0.000 0.444 91 L N 1.171 122.199 121.223 -0.325 0.000 1.989 91 L HA -0.115 4.238 4.340 0.022 0.000 0.211 91 L C 2.244 179.039 176.870 -0.125 0.000 1.071 91 L CA 1.913 56.632 54.840 -0.202 0.000 0.749 91 L CB -0.458 41.717 42.059 0.193 0.000 0.890 91 L HN 0.083 nan 8.230 nan 0.000 0.431 92 K N -0.450 119.913 120.400 -0.063 0.000 2.026 92 K HA -0.112 4.222 4.320 0.022 0.000 0.208 92 K C 2.138 178.709 176.600 -0.049 0.000 1.048 92 K CA 1.456 57.723 56.287 -0.034 0.000 0.929 92 K CB -0.528 31.963 32.500 -0.016 0.000 0.713 92 K HN 0.518 nan 8.250 nan 0.000 0.439 93 A N 0.945 123.716 122.820 -0.082 0.000 1.883 93 A HA -0.189 4.144 4.320 0.022 0.000 0.217 93 A C 2.246 179.805 177.584 -0.042 0.000 1.186 93 A CA 2.242 54.238 52.037 -0.068 0.000 0.624 93 A CB -1.096 17.841 19.000 -0.104 0.000 0.822 93 A HN 0.298 nan 8.150 nan 0.000 0.444 94 T N 0.520 114.990 114.554 -0.140 0.000 2.708 94 T HA -0.086 4.277 4.350 0.022 0.000 0.266 94 T C 1.833 176.575 174.700 0.071 0.000 1.037 94 T CA 1.502 63.570 62.100 -0.053 0.000 1.146 94 T CB -0.413 68.248 68.868 -0.345 0.000 0.865 94 T HN 0.367 nan 8.240 nan 0.000 0.435 95 L N 0.602 121.836 121.223 0.019 0.000 2.046 95 L HA -0.108 4.245 4.340 0.022 0.000 0.208 95 L C 2.744 179.626 176.870 0.019 0.000 1.077 95 L CA 1.463 56.325 54.840 0.037 0.000 0.747 95 L CB -0.581 41.494 42.059 0.027 0.000 0.896 95 L HN 0.321 nan 8.230 nan 0.000 0.432 96 E N -0.421 119.793 120.200 0.023 0.000 2.051 96 E HA -0.246 4.117 4.350 0.022 0.000 0.192 96 E C 2.014 178.639 176.600 0.041 0.000 0.991 96 E CA 1.342 57.755 56.400 0.023 0.000 0.799 96 E CB -0.176 29.539 29.700 0.025 0.000 0.748 96 E HN 0.321 nan 8.360 nan 0.000 0.449 97 F N 1.479 121.378 119.950 -0.083 0.000 2.102 97 F HA -0.160 4.380 4.527 0.021 0.000 0.298 97 F C 2.160 177.842 175.800 -0.195 0.000 1.105 97 F CA 1.437 59.359 58.000 -0.129 0.000 1.239 97 F CB -0.538 38.385 39.000 -0.128 0.000 0.991 97 F HN -0.049 nan 8.300 nan 0.000 0.474 98 A N 0.504 123.167 122.820 -0.261 0.000 1.858 98 A HA -0.127 4.206 4.320 0.022 0.000 0.216 98 A C 2.317 179.731 177.584 -0.283 0.000 1.190 98 A CA 2.107 53.922 52.037 -0.371 0.000 0.617 98 A CB -1.144 17.811 19.000 -0.076 0.000 0.827 98 A HN 0.461 nan 8.150 nan 0.000 0.443 99 I N -0.829 119.648 120.570 -0.155 0.000 2.277 99 I HA -0.138 4.045 4.170 0.022 0.000 0.243 99 I C 2.268 178.308 176.117 -0.129 0.000 1.094 99 I CA 1.109 62.341 61.300 -0.113 0.000 1.393 99 I CB -0.191 37.773 38.000 -0.060 0.000 1.078 99 I HN 0.259 nan 8.210 nan 0.000 0.417 100 I N -0.423 120.073 120.570 -0.123 0.000 2.339 100 I HA -0.205 3.979 4.170 0.022 0.000 0.245 100 I C 2.336 178.365 176.117 -0.146 0.000 1.096 100 I CA 0.903 62.142 61.300 -0.102 0.000 1.408 100 I CB -0.197 37.771 38.000 -0.054 0.000 1.092 100 I HN 0.321 nan 8.210 nan 0.000 0.423 101 C N 0.296 119.457 119.300 -0.233 0.000 2.564 101 C HA 0.077 4.551 4.460 0.022 0.000 0.281 101 C C 2.567 177.305 174.990 -0.420 0.000 1.314 101 C CA 0.058 58.903 59.018 -0.288 0.000 1.706 101 C CB -0.755 26.838 27.740 -0.245 0.000 2.109 101 C HN 0.394 nan 8.230 nan 0.000 0.502 102 L N 0.248 121.070 121.223 -0.668 0.000 2.313 102 L HA 0.016 4.370 4.340 0.022 0.000 0.214 102 L C 0.740 177.432 176.870 -0.297 0.000 1.119 102 L CA 0.876 55.389 54.840 -0.545 0.000 0.809 102 L CB -0.481 41.127 42.059 -0.752 0.000 0.933 102 L HN 0.393 nan 8.230 nan 0.000 0.449 103 K N 0.289 120.541 120.400 -0.246 0.000 3.150 103 K HA -0.140 4.194 4.320 0.022 0.000 0.267 103 K C -0.081 176.458 176.600 -0.103 0.000 1.028 103 K CA 0.340 56.541 56.287 -0.143 0.000 0.753 103 K CB -1.947 30.491 32.500 -0.104 0.000 1.288 103 K HN 0.310 nan 8.250 nan 0.000 0.473 104 V N -0.386 119.459 119.914 -0.114 0.000 2.843 104 V HA 0.100 4.233 4.120 0.022 0.000 0.305 104 V C 1.190 177.275 176.094 -0.015 0.000 1.065 104 V CA 0.433 62.709 62.300 -0.040 0.000 1.116 104 V CB 1.224 33.029 31.823 -0.029 0.000 0.968 104 V HN 0.498 nan 8.190 nan 0.000 0.487 105 N N 1.002 119.719 118.700 0.029 0.000 2.203 105 N HA 0.211 4.964 4.740 0.022 0.000 0.207 105 N C -0.179 175.324 175.510 -0.011 0.000 1.130 105 N CA -0.269 52.783 53.050 0.003 0.000 0.861 105 N CB 0.147 38.638 38.487 0.007 0.000 1.005 105 N HN 0.828 nan 8.380 nan 0.000 0.507 106 K N 0.122 120.533 120.400 0.018 0.000 2.535 106 K HA 0.453 4.786 4.320 0.022 0.000 0.250 106 K C -1.576 175.021 176.600 -0.006 0.000 0.948 106 K CA -0.745 55.518 56.287 -0.041 0.000 0.796 106 K CB 3.146 35.699 32.500 0.089 0.000 1.216 106 K HN -0.197 nan 8.250 nan 0.000 0.432 107 V N 4.795 124.661 119.914 -0.081 0.000 2.417 107 V HA 0.469 4.602 4.120 0.022 0.000 0.291 107 V C -0.352 175.751 176.094 0.014 0.000 1.024 107 V CA -0.703 61.600 62.300 0.006 0.000 0.861 107 V CB 1.257 33.084 31.823 0.005 0.000 0.985 107 V HN 0.634 nan 8.190 nan 0.000 0.436 108 I N 5.828 126.457 120.570 0.099 0.000 2.389 108 I HA 0.452 4.635 4.170 0.022 0.000 0.288 108 I C -0.704 175.390 176.117 -0.038 0.000 0.999 108 I CA -0.626 60.743 61.300 0.115 0.000 1.129 108 I CB 1.926 40.077 38.000 0.251 0.000 1.288 108 I HN 0.474 nan 8.210 nan 0.000 0.444 109 I N 7.395 127.975 120.570 0.017 0.000 2.307 109 I HA 0.315 4.498 4.170 0.022 0.000 0.289 109 I C -0.710 175.349 176.117 -0.097 0.000 1.021 109 I CA -0.146 61.116 61.300 -0.063 0.000 1.224 109 I CB 0.903 38.933 38.000 0.049 0.000 1.376 109 I HN 0.661 nan 8.210 nan 0.000 0.470 110 C N 7.831 126.981 119.300 -0.251 0.000 2.386 110 C HA 0.848 5.321 4.460 0.022 0.000 0.318 110 C C 0.741 175.768 174.990 0.061 0.000 1.128 110 C CA -0.129 58.823 59.018 -0.110 0.000 1.438 110 C CB -0.782 26.845 27.740 -0.188 0.000 1.987 110 C HN 0.978 nan 8.230 nan 0.000 0.426 111 G N 3.259 112.090 108.800 0.050 0.000 2.535 111 G HA2 0.635 4.608 3.960 0.022 0.000 0.282 111 G HA3 0.635 4.608 3.960 0.022 0.000 0.282 111 G C -0.768 174.194 174.900 0.102 0.000 1.350 111 G CA -0.108 45.044 45.100 0.087 0.000 1.039 111 G HN 1.084 nan 8.290 nan 0.000 0.509 112 H N -3.629 115.382 119.070 -0.099 0.000 3.042 112 H HA 0.610 5.180 4.556 0.024 0.000 0.346 112 H C -0.214 175.047 175.328 -0.111 0.000 1.294 112 H CA -0.452 55.484 56.048 -0.187 0.000 1.141 112 H CB 0.792 30.260 29.762 -0.491 0.000 1.872 112 H HN 0.679 nan 8.280 nan 0.000 0.541 113 T N -1.030 113.462 114.554 -0.103 0.000 2.882 113 T HA 0.267 4.631 4.350 0.022 0.000 0.287 113 T C 0.145 174.818 174.700 -0.046 0.000 1.014 113 T CA 0.148 62.183 62.100 -0.109 0.000 1.049 113 T CB 0.625 69.497 68.868 0.006 0.000 1.001 113 T HN 0.994 nan 8.240 nan 0.000 0.525 114 D N -0.567 119.800 120.400 -0.056 0.000 2.716 114 D HA -0.183 4.470 4.640 0.022 0.000 0.239 114 D C -0.353 175.951 176.300 0.007 0.000 1.125 114 D CA 0.265 54.270 54.000 0.008 0.000 0.681 114 D CB -1.428 39.420 40.800 0.081 0.000 1.070 114 D HN 0.883 nan 8.370 nan 0.000 0.432 115 C N 0.629 119.811 119.300 -0.196 0.000 2.373 115 C HA 0.705 5.178 4.460 0.022 0.000 0.354 115 C C 2.297 177.276 174.990 -0.019 0.000 1.249 115 C CA 0.225 59.133 59.018 -0.184 0.000 1.784 115 C CB -0.314 27.180 27.740 -0.410 0.000 2.408 115 C HN 0.593 nan 8.230 nan 0.000 0.542 116 G N 4.411 113.252 108.800 0.069 0.000 2.476 116 G HA2 -0.125 3.848 3.960 0.022 0.000 0.218 116 G HA3 -0.125 3.848 3.960 0.022 0.000 0.218 116 G C 1.636 176.546 174.900 0.017 0.000 1.164 116 G CA 1.123 46.249 45.100 0.043 0.000 0.768 116 G HN 1.030 nan 8.290 nan 0.000 0.560 117 G N 0.784 109.603 108.800 0.031 0.000 2.422 117 G HA2 -0.142 3.831 3.960 0.022 0.000 0.218 117 G HA3 -0.142 3.831 3.960 0.022 0.000 0.218 117 G C 1.774 176.663 174.900 -0.019 0.000 1.146 117 G CA 0.809 45.925 45.100 0.027 0.000 0.769 117 G HN 0.465 nan 8.290 nan 0.000 0.547 118 I N 0.135 120.679 120.570 -0.044 0.000 2.252 118 I HA -0.110 4.074 4.170 0.022 0.000 0.245 118 I C 2.750 178.795 176.117 -0.120 0.000 1.102 118 I CA 1.142 62.394 61.300 -0.080 0.000 1.385 118 I CB -0.141 37.809 38.000 -0.083 0.000 1.064 118 I HN 0.103 nan 8.210 nan 0.000 0.414 119 K N 0.246 120.591 120.400 -0.092 0.000 2.148 119 K HA -0.106 4.227 4.320 0.022 0.000 0.204 119 K C 2.042 178.574 176.600 -0.115 0.000 1.050 119 K CA 1.610 57.836 56.287 -0.100 0.000 0.942 119 K CB -0.273 32.194 32.500 -0.054 0.000 0.724 119 K HN 0.266 nan 8.250 nan 0.000 0.446 120 T N 0.662 115.168 114.554 -0.080 0.000 2.720 120 T HA -0.181 4.183 4.350 0.022 0.000 0.268 120 T C 2.081 176.710 174.700 -0.118 0.000 1.037 120 T CA 1.359 63.420 62.100 -0.065 0.000 1.144 120 T CB -0.367 68.492 68.868 -0.015 0.000 0.864 120 T HN 0.330 nan 8.240 nan 0.000 0.444 121 C N 0.792 119.985 119.300 -0.179 0.000 2.500 121 C HA 0.156 4.629 4.460 0.022 0.000 0.279 121 C C 2.599 177.163 174.990 -0.709 0.000 1.288 121 C CA -0.134 58.707 59.018 -0.295 0.000 1.710 121 C CB -1.344 26.265 27.740 -0.218 0.000 2.052 121 C HN 0.490 nan 8.230 nan 0.000 0.488 122 L N 2.238 123.005 121.223 -0.760 0.000 2.043 122 L HA -0.137 4.216 4.340 0.022 0.000 0.212 122 L C 2.394 178.917 176.870 -0.578 0.000 1.075 122 L CA 2.748 57.005 54.840 -0.972 0.000 0.752 122 L CB -1.049 40.752 42.059 -0.429 0.000 0.891 122 L HN 0.491 nan 8.230 nan 0.000 0.432 123 T N -3.753 110.616 114.554 -0.308 0.000 3.188 123 T HA 0.107 4.470 4.350 0.022 0.000 0.250 123 T C 0.732 175.375 174.700 -0.095 0.000 1.077 123 T CA 0.162 62.173 62.100 -0.149 0.000 0.967 123 T CB -0.778 68.036 68.868 -0.090 0.000 1.006 123 T HN 0.517 nan 8.240 nan 0.000 0.552 124 N N 1.708 120.330 118.700 -0.130 0.000 2.727 124 N HA -0.175 4.579 4.740 0.022 0.000 0.249 124 N C 0.235 175.756 175.510 0.018 0.000 1.048 124 N CA 0.782 53.825 53.050 -0.012 0.000 0.714 124 N CB -1.026 37.501 38.487 0.067 0.000 0.959 124 N HN 0.699 nan 8.380 nan 0.000 0.544 125 Q N -0.614 119.184 119.800 -0.002 0.000 2.247 125 Q HA 0.131 4.484 4.340 0.022 0.000 0.211 125 Q C 1.860 177.897 176.000 0.062 0.000 0.861 125 Q CA -0.311 55.507 55.803 0.025 0.000 0.949 125 Q CB 0.527 29.269 28.738 0.006 0.000 1.115 125 Q HN 0.318 nan 8.270 nan 0.000 0.507 126 R N 1.922 122.469 120.500 0.079 0.000 2.105 126 R HA -0.176 4.178 4.340 0.022 0.000 0.239 126 R C 2.076 178.552 176.300 0.294 0.000 1.135 126 R CA 1.481 57.676 56.100 0.158 0.000 0.967 126 R CB 0.072 30.433 30.300 0.101 0.000 0.861 126 R HN 0.218 nan 8.270 nan 0.000 0.442 127 E N 0.328 120.666 120.200 0.231 0.000 2.333 127 E HA -0.163 4.200 4.350 0.022 0.000 0.198 127 E C 1.191 177.829 176.600 0.062 0.000 1.007 127 E CA 1.250 57.759 56.400 0.182 0.000 0.845 127 E CB 0.024 29.806 29.700 0.137 0.000 0.766 127 E HN 0.474 nan 8.360 nan 0.000 0.507 128 A N 0.404 123.265 122.820 0.068 0.000 2.169 128 A HA 0.042 4.376 4.320 0.022 0.000 0.212 128 A C 1.930 179.526 177.584 0.020 0.000 1.153 128 A CA 0.138 52.191 52.037 0.028 0.000 0.756 128 A CB -0.116 18.902 19.000 0.029 0.000 0.813 128 A HN 0.208 nan 8.150 nan 0.000 0.471 129 L N -0.025 121.235 121.223 0.061 0.000 2.056 129 L HA -0.026 4.328 4.340 0.022 0.000 0.207 129 L C -0.559 176.305 176.870 -0.011 0.000 1.078 129 L CA 1.979 56.859 54.840 0.066 0.000 0.749 129 L CB -1.549 40.617 42.059 0.178 0.000 0.901 129 L HN 0.156 nan 8.230 nan 0.000 0.433 130 P HA -0.194 nan 4.420 nan 0.000 0.216 130 P C 1.359 178.603 177.300 -0.093 0.000 1.150 130 P CA 1.450 64.456 63.100 -0.157 0.000 0.837 130 P CB -0.052 31.475 31.700 -0.289 0.000 0.786 131 K N -0.356 120.001 120.400 -0.072 0.000 2.147 131 K HA -0.063 4.270 4.320 0.022 0.000 0.205 131 K C 1.406 177.990 176.600 -0.027 0.000 1.049 131 K CA 1.655 57.916 56.287 -0.044 0.000 0.936 131 K CB -0.677 31.804 32.500 -0.032 0.000 0.722 131 K HN 0.192 nan 8.250 nan 0.000 0.446 132 V N -1.145 118.759 119.914 -0.018 0.000 3.249 132 V HA 0.197 4.330 4.120 0.022 0.000 0.338 132 V C -0.511 175.582 176.094 -0.002 0.000 1.363 132 V CA -0.611 61.686 62.300 -0.005 0.000 1.205 132 V CB -0.941 30.884 31.823 0.005 0.000 1.164 132 V HN 0.272 nan 8.190 nan 0.000 0.458 133 N N -0.746 117.946 118.700 -0.013 0.000 2.754 133 N HA -0.187 4.567 4.740 0.022 0.000 0.248 133 N C 0.078 175.592 175.510 0.007 0.000 1.093 133 N CA 1.262 54.307 53.050 -0.009 0.000 0.699 133 N CB -1.928 36.562 38.487 0.004 0.000 1.016 133 N HN 0.710 nan 8.380 nan 0.000 0.552 134 C N 0.652 119.955 119.300 0.005 0.000 2.667 134 C HA 0.278 4.751 4.460 0.022 0.000 0.261 134 C C 1.972 176.984 174.990 0.036 0.000 1.590 134 C CA -0.025 59.016 59.018 0.039 0.000 1.668 134 C CB -0.886 26.889 27.740 0.057 0.000 2.962 134 C HN 0.583 nan 8.230 nan 0.000 0.525 135 S N -0.225 115.426 115.700 -0.081 0.000 2.453 135 S HA -0.155 4.329 4.470 0.022 0.000 0.231 135 S C 1.191 175.742 174.600 -0.082 0.000 1.005 135 S CA 1.251 59.375 58.200 -0.127 0.000 0.949 135 S CB -0.457 62.580 63.200 -0.271 0.000 0.774 135 S HN 0.804 nan 8.310 nan 0.000 0.510 136 H N 0.514 119.662 119.070 0.130 0.000 2.372 136 H HA 0.242 4.811 4.556 0.022 0.000 0.301 136 H C 2.039 177.465 175.328 0.162 0.000 1.065 136 H CA 1.017 57.146 56.048 0.136 0.000 1.364 136 H CB -0.272 29.541 29.762 0.086 0.000 1.406 136 H HN 0.292 nan 8.280 nan 0.000 0.521 137 L N 0.432 121.787 121.223 0.220 0.000 2.079 137 L HA -0.223 4.130 4.340 0.022 0.000 0.210 137 L C 2.131 179.133 176.870 0.219 0.000 1.081 137 L CA 1.545 56.489 54.840 0.173 0.000 0.752 137 L CB -0.749 41.370 42.059 0.101 0.000 0.896 137 L HN 0.276 nan 8.230 nan 0.000 0.433 138 Y N 0.524 120.880 120.300 0.093 0.000 2.097 138 Y HA -0.348 4.215 4.550 0.022 0.000 0.282 138 Y C 2.747 178.713 175.900 0.110 0.000 1.152 138 Y CA 2.621 60.768 58.100 0.079 0.000 1.136 138 Y CB -0.252 38.226 38.460 0.031 0.000 0.975 138 Y HN 0.259 nan 8.280 nan 0.000 0.498 139 K N -1.134 119.372 120.400 0.176 0.000 2.057 139 K HA -0.267 4.066 4.320 0.022 0.000 0.206 139 K C 2.179 178.829 176.600 0.083 0.000 1.050 139 K CA 1.554 57.897 56.287 0.092 0.000 0.935 139 K CB -0.705 31.909 32.500 0.190 0.000 0.715 139 K HN 0.497 nan 8.250 nan 0.000 0.439 140 Y N 1.121 121.453 120.300 0.054 0.000 2.207 140 Y HA -0.170 4.394 4.550 0.023 0.000 0.287 140 Y C 1.371 177.296 175.900 0.042 0.000 1.156 140 Y CA 1.506 59.649 58.100 0.071 0.000 1.182 140 Y CB 0.100 38.609 38.460 0.083 0.000 0.979 140 Y HN 0.037 nan 8.280 nan 0.000 0.521 141 L N 0.127 121.420 121.223 0.116 0.000 2.591 141 L HA -0.011 4.342 4.340 0.022 0.000 0.228 141 L C 1.660 178.486 176.870 -0.074 0.000 1.133 141 L CA 0.616 55.470 54.840 0.023 0.000 0.880 141 L CB -0.409 41.680 42.059 0.050 0.000 1.033 141 L HN 0.208 nan 8.230 nan 0.000 0.450 142 D N 0.982 121.319 120.400 -0.104 0.000 2.116 142 D HA -0.307 4.347 4.640 0.022 0.000 0.193 142 D C 1.751 178.042 176.300 -0.016 0.000 0.998 142 D CA 1.800 55.747 54.000 -0.087 0.000 0.836 142 D CB 0.219 40.979 40.800 -0.067 0.000 0.951 142 D HN 0.274 nan 8.370 nan 0.000 0.449 143 D N -1.025 119.375 120.400 -0.001 0.000 2.117 143 D HA -0.135 4.518 4.640 0.022 0.000 0.197 143 D C 1.990 178.281 176.300 -0.014 0.000 0.987 143 D CA 0.916 54.921 54.000 0.007 0.000 0.829 143 D CB -0.051 40.719 40.800 -0.050 0.000 0.961 143 D HN 0.204 nan 8.370 nan 0.000 0.460 144 I N 0.690 121.239 120.570 -0.035 0.000 2.226 144 I HA -0.166 4.017 4.170 0.022 0.000 0.245 144 I C 1.959 178.093 176.117 0.028 0.000 1.100 144 I CA 1.222 62.513 61.300 -0.015 0.000 1.374 144 I CB -1.163 36.822 38.000 -0.026 0.000 1.057 144 I HN 0.099 nan 8.210 nan 0.000 0.413 145 D N 0.599 121.017 120.400 0.030 0.000 2.149 145 D HA -0.121 4.532 4.640 0.022 0.000 0.201 145 D C 2.129 178.525 176.300 0.160 0.000 0.972 145 D CA 1.275 55.325 54.000 0.084 0.000 0.835 145 D CB 0.167 41.017 40.800 0.084 0.000 0.966 145 D HN 0.178 nan 8.370 nan 0.000 0.476 146 T N 0.384 115.019 114.554 0.136 0.000 2.720 146 T HA -0.196 4.167 4.350 0.022 0.000 0.268 146 T C 1.946 176.709 174.700 0.105 0.000 1.037 146 T CA 1.328 63.511 62.100 0.139 0.000 1.144 146 T CB -0.283 68.636 68.868 0.084 0.000 0.864 146 T HN 0.229 nan 8.240 nan 0.000 0.444 147 M N 0.085 119.731 119.600 0.077 0.000 2.080 147 M HA -0.167 4.327 4.480 0.022 0.000 0.260 147 M C 2.236 178.589 176.300 0.089 0.000 1.068 147 M CA 1.789 57.133 55.300 0.074 0.000 1.109 147 M CB -0.351 32.284 32.600 0.058 0.000 1.342 147 M HN 0.336 nan 8.290 nan 0.000 0.405 148 Y N 0.799 121.066 120.300 -0.056 0.000 2.128 148 Y HA -0.327 4.237 4.550 0.023 0.000 0.284 148 Y C 2.264 178.077 175.900 -0.145 0.000 1.154 148 Y CA 2.245 60.267 58.100 -0.131 0.000 1.149 148 Y CB -0.963 37.352 38.460 -0.242 0.000 0.976 148 Y HN 0.399 nan 8.280 nan 0.000 0.505 149 H N 0.217 119.148 119.070 -0.232 0.000 2.357 149 H HA -0.108 4.462 4.556 0.022 0.000 0.301 149 H C 2.097 177.316 175.328 -0.182 0.000 1.082 149 H CA 1.792 57.662 56.048 -0.296 0.000 1.342 149 H CB -0.338 29.349 29.762 -0.127 0.000 1.389 149 H HN 0.561 nan 8.280 nan 0.000 0.511 150 E N 0.448 120.665 120.200 0.029 0.000 2.160 150 E HA -0.148 4.215 4.350 0.022 0.000 0.195 150 E C 1.454 178.054 176.600 0.001 0.000 0.991 150 E CA 0.832 57.245 56.400 0.021 0.000 0.810 150 E CB 0.168 29.894 29.700 0.043 0.000 0.742 150 E HN 0.389 nan 8.360 nan 0.000 0.466 151 E N -0.226 119.961 120.200 -0.021 0.000 2.474 151 E HA 0.102 4.465 4.350 0.022 0.000 0.195 151 E C 1.626 178.155 176.600 -0.117 0.000 1.039 151 E CA 0.023 56.424 56.400 0.001 0.000 0.881 151 E CB 0.483 30.266 29.700 0.139 0.000 0.970 151 E HN 0.008 nan 8.360 nan 0.000 0.486 152 S N 1.247 116.830 115.700 -0.196 0.000 2.383 152 S HA -0.161 4.322 4.470 0.022 0.000 0.229 152 S C 1.782 176.298 174.600 -0.140 0.000 1.030 152 S CA 1.067 59.120 58.200 -0.246 0.000 1.002 152 S CB 0.087 63.111 63.200 -0.294 0.000 0.829 152 S HN 0.249 nan 8.310 nan 0.000 0.467 153 Q N 1.127 120.874 119.800 -0.088 0.000 2.123 153 Q HA 0.064 4.417 4.340 0.022 0.000 0.199 153 Q C 1.760 177.738 176.000 -0.037 0.000 0.966 153 Q CA 0.817 56.590 55.803 -0.049 0.000 0.845 153 Q CB -0.658 28.065 28.738 -0.026 0.000 0.907 153 Q HN 0.457 nan 8.270 nan 0.000 0.439 154 N N 0.558 119.228 118.700 -0.050 0.000 2.364 154 N HA -0.084 4.669 4.740 0.022 0.000 0.183 154 N C 1.633 177.029 175.510 -0.191 0.000 1.022 154 N CA 0.689 53.712 53.050 -0.046 0.000 0.883 154 N CB -0.038 38.451 38.487 0.003 0.000 0.965 154 N HN 0.259 nan 8.380 nan 0.000 0.438 155 L N 0.075 121.122 121.223 -0.295 0.000 2.529 155 L HA 0.178 4.531 4.340 0.022 0.000 0.223 155 L C 1.867 178.570 176.870 -0.279 0.000 1.113 155 L CA 0.006 54.604 54.840 -0.404 0.000 0.861 155 L CB -0.005 41.881 42.059 -0.289 0.000 1.012 155 L HN 0.056 nan 8.230 nan 0.000 0.461 156 I N 0.561 121.055 120.570 -0.125 0.000 2.194 156 I HA -0.349 3.834 4.170 0.022 0.000 0.246 156 I C 2.640 178.724 176.117 -0.055 0.000 1.093 156 I CA 1.503 62.766 61.300 -0.062 0.000 1.355 156 I CB -0.566 37.428 38.000 -0.010 0.000 1.046 156 I HN 0.508 nan 8.210 nan 0.000 0.413 157 H N 1.306 120.332 119.070 -0.074 0.000 2.521 157 H HA 0.058 4.627 4.556 0.022 0.000 0.286 157 H C 0.804 176.104 175.328 -0.047 0.000 1.034 157 H CA 0.293 56.310 56.048 -0.052 0.000 1.278 157 H CB -0.534 29.201 29.762 -0.044 0.000 1.386 157 H HN 0.273 nan 8.280 nan 0.000 0.567 158 L N 2.393 123.302 121.223 -0.523 0.000 2.261 158 L HA 0.151 4.505 4.340 0.022 0.000 0.289 158 L C 0.775 177.545 176.870 -0.167 0.000 1.059 158 L CA -0.541 54.088 54.840 -0.352 0.000 0.816 158 L CB 1.324 43.130 42.059 -0.421 0.000 1.191 158 L HN -0.075 nan 8.230 nan 0.000 0.431 159 K N 0.834 121.178 120.400 -0.093 0.000 2.365 159 K HA 0.067 4.400 4.320 0.022 0.000 0.197 159 K C 0.868 177.442 176.600 -0.043 0.000 1.042 159 K CA 0.293 56.548 56.287 -0.053 0.000 0.987 159 K CB -0.000 32.482 32.500 -0.030 0.000 0.779 159 K HN 0.684 nan 8.250 nan 0.000 0.484 160 T N -1.853 112.673 114.554 -0.047 0.000 2.918 160 T HA 0.264 4.627 4.350 0.022 0.000 0.286 160 T C 1.003 175.684 174.700 -0.032 0.000 1.026 160 T CA -0.789 61.292 62.100 -0.032 0.000 1.031 160 T CB 2.073 70.926 68.868 -0.025 0.000 1.046 160 T HN -0.189 nan 8.240 nan 0.000 0.479 161 Q N 0.933 120.719 119.800 -0.023 0.000 2.170 161 Q HA -0.122 4.231 4.340 0.022 0.000 0.203 161 Q C 2.263 178.258 176.000 -0.008 0.000 0.976 161 Q CA 1.375 57.165 55.803 -0.021 0.000 0.858 161 Q CB -0.358 28.366 28.738 -0.023 0.000 0.907 161 Q HN 0.850 nan 8.270 nan 0.000 0.433 162 R N 1.154 121.652 120.500 -0.003 0.000 2.083 162 R HA -0.178 4.175 4.340 0.022 0.000 0.237 162 R C 1.792 178.114 176.300 0.036 0.000 1.137 162 R CA 1.753 57.860 56.100 0.013 0.000 0.951 162 R CB 0.028 30.328 30.300 -0.000 0.000 0.851 162 R HN 0.297 nan 8.270 nan 0.000 0.434 163 E N 0.178 120.385 120.200 0.013 0.000 2.072 163 E HA -0.167 4.196 4.350 0.022 0.000 0.191 163 E C 2.090 178.733 176.600 0.071 0.000 0.985 163 E CA 1.389 57.806 56.400 0.028 0.000 0.801 163 E CB 0.052 29.735 29.700 -0.028 0.000 0.750 163 E HN 0.377 nan 8.360 nan 0.000 0.452 164 K N 0.571 120.977 120.400 0.011 0.000 2.032 164 K HA -0.138 4.195 4.320 0.022 0.000 0.209 164 K C 2.444 179.097 176.600 0.088 0.000 1.048 164 K CA 1.332 57.626 56.287 0.013 0.000 0.927 164 K CB -0.274 32.211 32.500 -0.025 0.000 0.712 164 K HN -0.055 nan 8.250 nan 0.000 0.441 165 S N 0.338 116.073 115.700 0.058 0.000 2.368 165 S HA -0.227 4.256 4.470 0.022 0.000 0.225 165 S C 1.968 176.610 174.600 0.070 0.000 1.030 165 S CA 1.479 59.702 58.200 0.040 0.000 0.999 165 S CB -0.275 62.932 63.200 0.011 0.000 0.844 165 S HN 0.419 nan 8.310 nan 0.000 0.459 166 H N -0.759 118.331 119.070 0.032 0.000 2.319 166 H HA -0.140 4.429 4.556 0.022 0.000 0.299 166 H C 1.891 177.274 175.328 0.091 0.000 1.092 166 H CA 2.356 58.429 56.048 0.042 0.000 1.302 166 H CB -0.684 29.099 29.762 0.035 0.000 1.373 166 H HN 0.617 nan 8.280 nan 0.000 0.497 167 Y N 0.333 120.685 120.300 0.087 0.000 2.114 167 Y HA -0.249 4.315 4.550 0.022 0.000 0.282 167 Y C 2.132 178.031 175.900 -0.000 0.000 1.165 167 Y CA 1.893 60.013 58.100 0.032 0.000 1.148 167 Y CB -0.232 38.242 38.460 0.024 0.000 0.972 167 Y HN 0.216 nan 8.280 nan 0.000 0.504 168 L N -1.200 120.172 121.223 0.247 0.000 2.109 168 L HA -0.179 4.174 4.340 0.022 0.000 0.207 168 L C 2.582 179.448 176.870 -0.006 0.000 1.086 168 L CA 1.080 56.012 54.840 0.154 0.000 0.760 168 L CB -0.601 41.545 42.059 0.146 0.000 0.910 168 L HN 0.124 nan 8.230 nan 0.000 0.437 169 S N -1.192 114.463 115.700 -0.075 0.000 2.365 169 S HA -0.259 4.224 4.470 0.022 0.000 0.225 169 S C 2.001 176.506 174.600 -0.158 0.000 1.039 169 S CA 1.298 59.402 58.200 -0.161 0.000 1.033 169 S CB -0.417 62.640 63.200 -0.238 0.000 0.887 169 S HN 0.469 nan 8.310 nan 0.000 0.447 170 H N 0.120 119.016 119.070 -0.290 0.000 2.326 170 H HA -0.082 4.488 4.556 0.022 0.000 0.301 170 H C 2.648 177.833 175.328 -0.238 0.000 1.081 170 H CA 1.646 57.523 56.048 -0.284 0.000 1.334 170 H CB -0.840 28.718 29.762 -0.340 0.000 1.385 170 H HN 0.463 nan 8.280 nan 0.000 0.504 171 C N 1.262 120.526 119.300 -0.061 0.000 2.401 171 C HA -0.170 4.304 4.460 0.022 0.000 0.276 171 C C 2.803 177.768 174.990 -0.042 0.000 1.233 171 C CA 1.725 60.693 59.018 -0.083 0.000 1.753 171 C CB -1.263 26.417 27.740 -0.101 0.000 2.029 171 C HN 0.635 nan 8.230 nan 0.000 0.478 172 N N 0.069 118.738 118.700 -0.051 0.000 2.166 172 N HA -0.105 4.648 4.740 0.022 0.000 0.186 172 N C 1.567 177.040 175.510 -0.062 0.000 1.019 172 N CA 1.948 54.966 53.050 -0.054 0.000 0.856 172 N CB -0.211 38.236 38.487 -0.066 0.000 0.993 172 N HN 0.410 nan 8.380 nan 0.000 0.426 173 V N 0.510 120.366 119.914 -0.097 0.000 2.252 173 V HA -0.244 3.889 4.120 0.022 0.000 0.249 173 V C 2.385 178.457 176.094 -0.037 0.000 1.056 173 V CA 1.852 64.094 62.300 -0.097 0.000 1.022 173 V CB -0.633 31.072 31.823 -0.197 0.000 0.641 173 V HN 0.319 nan 8.190 nan 0.000 0.445 174 K N 0.435 120.796 120.400 -0.066 0.000 2.057 174 K HA -0.158 4.175 4.320 0.022 0.000 0.206 174 K C 2.278 178.931 176.600 0.088 0.000 1.050 174 K CA 1.513 57.795 56.287 -0.009 0.000 0.935 174 K CB -0.443 32.038 32.500 -0.033 0.000 0.715 174 K HN 0.353 nan 8.250 nan 0.000 0.439 175 R N -0.120 120.400 120.500 0.034 0.000 2.083 175 R HA -0.163 4.191 4.340 0.022 0.000 0.237 175 R C 1.924 178.240 176.300 0.026 0.000 1.137 175 R CA 1.805 57.920 56.100 0.025 0.000 0.951 175 R CB -0.089 30.207 30.300 -0.006 0.000 0.851 175 R HN 0.225 nan 8.270 nan 0.000 0.434 176 Q N -0.330 119.480 119.800 0.016 0.000 2.137 176 Q HA -0.141 4.212 4.340 0.022 0.000 0.198 176 Q C 1.901 177.933 176.000 0.054 0.000 0.960 176 Q CA 1.202 57.004 55.803 -0.003 0.000 0.847 176 Q CB -0.525 28.184 28.738 -0.049 0.000 0.915 176 Q HN 0.375 nan 8.270 nan 0.000 0.448 177 F N 2.904 122.824 119.950 -0.051 0.000 2.091 177 F HA -0.274 4.266 4.527 0.022 0.000 0.299 177 F C 1.652 177.428 175.800 -0.040 0.000 1.103 177 F CA 1.538 59.519 58.000 -0.033 0.000 1.228 177 F CB -0.151 38.832 39.000 -0.029 0.000 0.984 177 F HN 0.083 nan 8.300 nan 0.000 0.477 178 N N 0.566 119.353 118.700 0.146 0.000 2.205 178 N HA -0.154 4.600 4.740 0.022 0.000 0.186 178 N C 1.838 177.289 175.510 -0.099 0.000 1.015 178 N CA 1.439 54.498 53.050 0.014 0.000 0.862 178 N CB -0.352 38.184 38.487 0.080 0.000 0.986 178 N HN 0.423 nan 8.380 nan 0.000 0.429 179 R N 0.117 120.578 120.500 -0.064 0.000 2.075 179 R HA 0.151 4.504 4.340 0.022 0.000 0.226 179 R C 2.220 178.467 176.300 -0.088 0.000 1.114 179 R CA 0.598 56.664 56.100 -0.057 0.000 0.972 179 R CB -0.223 30.067 30.300 -0.017 0.000 0.869 179 R HN 0.186 nan 8.270 nan 0.000 0.437 180 I N 1.463 121.961 120.570 -0.119 0.000 2.163 180 I HA -0.281 3.903 4.170 0.022 0.000 0.243 180 I C 2.341 178.347 176.117 -0.184 0.000 1.085 180 I CA 1.454 62.682 61.300 -0.121 0.000 1.347 180 I CB -0.312 37.612 38.000 -0.127 0.000 1.044 180 I HN 0.215 nan 8.210 nan 0.000 0.408 181 I N -1.721 118.634 120.570 -0.358 0.000 3.001 181 I HA -0.096 4.088 4.170 0.022 0.000 0.268 181 I C 1.662 177.614 176.117 -0.274 0.000 1.267 181 I CA 1.232 62.294 61.300 -0.396 0.000 1.472 181 I CB -0.363 37.149 38.000 -0.815 0.000 1.089 181 I HN 0.132 nan 8.210 nan 0.000 0.468 182 E N 1.505 121.590 120.200 -0.192 0.000 2.447 182 E HA 0.066 4.429 4.350 0.022 0.000 0.195 182 E C 0.377 176.941 176.600 -0.060 0.000 1.028 182 E CA -0.036 56.295 56.400 -0.115 0.000 0.876 182 E CB -0.370 29.277 29.700 -0.089 0.000 0.885 182 E HN 0.570 nan 8.360 nan 0.000 0.500 183 N N 2.786 121.455 118.700 -0.051 0.000 2.454 183 N HA -0.029 4.725 4.740 0.022 0.000 0.260 183 N C -1.629 173.875 175.510 -0.009 0.000 1.218 183 N CA -1.015 52.023 53.050 -0.020 0.000 0.904 183 N CB 1.636 40.117 38.487 -0.010 0.000 1.065 183 N HN -0.178 nan 8.380 nan 0.000 0.462 184 P HA -0.105 nan 4.420 nan 0.000 0.216 184 P C 1.077 178.380 177.300 0.006 0.000 1.150 184 P CA 1.447 64.549 63.100 0.003 0.000 0.837 184 P CB 0.060 31.760 31.700 0.001 0.000 0.786 185 T N 0.164 114.719 114.554 0.002 0.000 2.708 185 T HA -0.082 4.281 4.350 0.022 0.000 0.266 185 T C 2.020 176.721 174.700 0.002 0.000 1.037 185 T CA 1.377 63.476 62.100 -0.001 0.000 1.146 185 T CB -1.048 67.817 68.868 -0.004 0.000 0.865 185 T HN -0.102 nan 8.240 nan 0.000 0.435 186 V N 1.473 121.392 119.914 0.009 0.000 2.295 186 V HA -0.219 3.914 4.120 0.022 0.000 0.246 186 V C 2.677 178.809 176.094 0.064 0.000 1.049 186 V CA 1.846 64.159 62.300 0.023 0.000 1.024 186 V CB -0.702 31.130 31.823 0.015 0.000 0.648 186 V HN 0.479 nan 8.190 nan 0.000 0.447 187 Q N -0.415 119.431 119.800 0.077 0.000 2.084 187 Q HA -0.206 4.148 4.340 0.022 0.000 0.202 187 Q C 2.293 178.332 176.000 0.065 0.000 0.978 187 Q CA 2.253 58.131 55.803 0.124 0.000 0.844 187 Q CB -0.173 28.613 28.738 0.080 0.000 0.898 187 Q HN 0.677 nan 8.270 nan 0.000 0.426 188 T N 0.605 115.176 114.554 0.029 0.000 2.652 188 T HA -0.173 4.191 4.350 0.022 0.000 0.267 188 T C 1.777 176.470 174.700 -0.011 0.000 1.039 188 T CA 1.453 63.557 62.100 0.007 0.000 1.153 188 T CB -0.449 68.420 68.868 0.001 0.000 0.863 188 T HN 0.476 nan 8.240 nan 0.000 0.428 189 A N 0.782 123.590 122.820 -0.019 0.000 1.933 189 A HA -0.032 4.302 4.320 0.022 0.000 0.218 189 A C 2.587 180.130 177.584 -0.068 0.000 1.175 189 A CA 1.304 53.317 52.037 -0.040 0.000 0.628 189 A CB -0.925 18.050 19.000 -0.043 0.000 0.814 189 A HN 0.364 nan 8.150 nan 0.000 0.444 190 V N -0.211 119.649 119.914 -0.090 0.000 2.358 190 V HA -0.286 3.847 4.120 0.022 0.000 0.246 190 V C 2.570 178.565 176.094 -0.166 0.000 1.047 190 V CA 2.167 64.343 62.300 -0.206 0.000 1.035 190 V CB -0.884 30.678 31.823 -0.435 0.000 0.658 190 V HN 0.634 nan 8.190 nan 0.000 0.452 191 Q N -0.071 119.681 119.800 -0.081 0.000 2.224 191 Q HA -0.147 4.206 4.340 0.022 0.000 0.203 191 Q C 1.927 177.903 176.000 -0.040 0.000 0.970 191 Q CA 1.166 56.943 55.803 -0.044 0.000 0.865 191 Q CB -0.186 28.554 28.738 0.005 0.000 0.922 191 Q HN 0.592 nan 8.270 nan 0.000 0.445 192 N N -0.355 118.320 118.700 -0.041 0.000 2.494 192 N HA -0.027 4.726 4.740 0.022 0.000 0.182 192 N C 0.776 176.260 175.510 -0.043 0.000 1.076 192 N CA 1.085 54.114 53.050 -0.035 0.000 0.908 192 N CB 0.424 38.892 38.487 -0.031 0.000 0.967 192 N HN 0.384 nan 8.380 nan 0.000 0.449 193 G N 0.899 109.662 108.800 -0.062 0.000 2.176 193 G HA2 -0.281 3.692 3.960 0.022 0.000 0.252 193 G HA3 -0.281 3.692 3.960 0.022 0.000 0.252 193 G C 0.451 175.318 174.900 -0.054 0.000 1.024 193 G CA 0.324 45.387 45.100 -0.062 0.000 0.755 193 G HN 0.467 nan 8.290 nan 0.000 0.507 194 E N -1.493 118.672 120.200 -0.059 0.000 2.498 194 E HA 0.437 4.800 4.350 0.022 0.000 0.203 194 E C 0.229 176.794 176.600 -0.058 0.000 1.013 194 E CA -0.107 56.263 56.400 -0.049 0.000 0.927 194 E CB 0.783 30.457 29.700 -0.044 0.000 1.012 194 E HN 0.392 nan 8.360 nan 0.000 0.482 195 L N 0.861 122.034 121.223 -0.083 0.000 2.505 195 L HA 0.303 4.656 4.340 0.022 0.000 0.259 195 L C -1.860 174.919 176.870 -0.152 0.000 0.952 195 L CA -0.404 54.375 54.840 -0.101 0.000 0.840 195 L CB 2.063 44.066 42.059 -0.093 0.000 1.358 195 L HN -0.219 nan 8.230 nan 0.000 0.409 196 Q N 2.813 122.503 119.800 -0.183 0.000 2.377 196 Q HA 0.781 5.134 4.340 0.022 0.000 0.271 196 Q C -1.536 174.205 176.000 -0.432 0.000 1.077 196 Q CA -1.038 54.602 55.803 -0.272 0.000 0.820 196 Q CB 3.081 31.704 28.738 -0.191 0.000 1.347 196 Q HN 0.484 nan 8.270 nan 0.000 0.444 197 V N 2.461 122.197 119.914 -0.297 0.000 2.448 197 V HA 0.431 4.564 4.120 0.022 0.000 0.295 197 V C -1.384 174.737 176.094 0.046 0.000 1.025 197 V CA -0.796 61.404 62.300 -0.166 0.000 0.859 197 V CB 0.708 32.535 31.823 0.007 0.000 0.988 197 V HN 0.590 nan 8.190 nan 0.000 0.431 198 Y N 1.813 122.291 120.300 0.298 0.000 2.364 198 Y HA 0.747 5.310 4.550 0.022 0.000 0.340 198 Y C 0.686 176.733 175.900 0.246 0.000 0.975 198 Y CA -1.398 56.856 58.100 0.256 0.000 1.089 198 Y CB 1.957 40.504 38.460 0.145 0.000 1.192 198 Y HN 0.687 nan 8.280 nan 0.000 0.454 199 G N 4.019 112.955 108.800 0.228 0.000 2.347 199 G HA2 0.642 4.616 3.960 0.022 0.000 0.314 199 G HA3 0.642 4.616 3.960 0.022 0.000 0.314 199 G C -1.069 173.801 174.900 -0.050 0.000 1.126 199 G CA -0.548 44.563 45.100 0.018 0.000 0.929 199 G HN 0.540 nan 8.290 nan 0.000 0.441 200 L N 1.701 122.920 121.223 -0.008 0.000 2.354 200 L HA 0.624 4.977 4.340 0.022 0.000 0.264 200 L C -0.957 175.887 176.870 -0.043 0.000 1.008 200 L CA -1.208 53.626 54.840 -0.011 0.000 0.819 200 L CB 2.501 44.617 42.059 0.095 0.000 1.339 200 L HN 0.387 nan 8.230 nan 0.000 0.420 201 L N 1.732 122.919 121.223 -0.059 0.000 2.372 201 L HA 0.428 4.781 4.340 0.022 0.000 0.274 201 L C -1.179 175.698 176.870 0.012 0.000 0.988 201 L CA -0.209 54.589 54.840 -0.070 0.000 0.833 201 L CB 1.353 43.290 42.059 -0.203 0.000 1.236 201 L HN 0.416 nan 8.230 nan 0.000 0.410 202 Y N 5.068 125.312 120.300 -0.092 0.000 2.365 202 Y HA 0.373 4.936 4.550 0.022 0.000 0.340 202 Y C 0.104 175.936 175.900 -0.114 0.000 1.016 202 Y CA -0.061 57.971 58.100 -0.113 0.000 1.196 202 Y CB 0.574 38.866 38.460 -0.280 0.000 1.167 202 Y HN 0.731 nan 8.280 nan 0.000 0.509 203 N N 5.634 124.003 118.700 -0.552 0.000 2.420 203 N HA 0.047 4.800 4.740 0.022 0.000 0.249 203 N C 0.805 175.961 175.510 -0.590 0.000 1.033 203 N CA 0.003 52.825 53.050 -0.379 0.000 0.944 203 N CB 1.270 39.630 38.487 -0.212 0.000 1.113 203 N HN 0.702 nan 8.380 nan 0.000 0.502 204 V N 1.492 121.269 119.914 -0.229 0.000 2.913 204 V HA -0.050 4.083 4.120 0.022 0.000 0.260 204 V C 1.443 177.512 176.094 -0.042 0.000 1.098 204 V CA 1.337 63.621 62.300 -0.028 0.000 1.121 204 V CB -0.509 31.402 31.823 0.147 0.000 0.714 204 V HN 0.565 nan 8.190 nan 0.000 0.487 205 E N 1.468 121.625 120.200 -0.072 0.000 2.285 205 E HA -0.112 4.251 4.350 0.022 0.000 0.194 205 E C 1.285 177.848 176.600 -0.061 0.000 0.997 205 E CA 1.329 57.703 56.400 -0.043 0.000 0.845 205 E CB 0.029 29.711 29.700 -0.031 0.000 0.782 205 E HN 0.991 nan 8.360 nan 0.000 0.491 206 D N -2.477 117.849 120.400 -0.123 0.000 2.516 206 D HA 0.087 4.741 4.640 0.022 0.000 0.241 206 D C 1.109 177.330 176.300 -0.131 0.000 1.246 206 D CA 0.491 54.430 54.000 -0.100 0.000 0.808 206 D CB 0.224 40.976 40.800 -0.080 0.000 1.147 206 D HN 0.086 nan 8.370 nan 0.000 0.527 207 G N 0.726 109.358 108.800 -0.281 0.000 2.168 207 G HA2 -0.271 3.703 3.960 0.022 0.000 0.263 207 G HA3 -0.271 3.703 3.960 0.022 0.000 0.263 207 G C -0.071 174.683 174.900 -0.244 0.000 0.977 207 G CA 0.557 45.500 45.100 -0.262 0.000 0.659 207 G HN 0.418 nan 8.290 nan 0.000 0.533 208 L N 0.356 121.401 121.223 -0.296 0.000 2.307 208 L HA 0.576 4.929 4.340 0.022 0.000 0.282 208 L C 0.865 177.660 176.870 -0.125 0.000 1.051 208 L CA -0.974 53.786 54.840 -0.133 0.000 0.804 208 L CB 1.363 43.372 42.059 -0.083 0.000 1.197 208 L HN 0.007 nan 8.230 nan 0.000 0.431 209 L N 3.465 124.696 121.223 0.012 0.000 2.290 209 L HA 0.319 4.672 4.340 0.022 0.000 0.284 209 L C 0.091 176.968 176.870 0.011 0.000 1.078 209 L CA -0.011 54.864 54.840 0.058 0.000 0.815 209 L CB 1.068 43.207 42.059 0.134 0.000 1.162 209 L HN 0.615 nan 8.230 nan 0.000 0.435 210 Q N 1.897 121.694 119.800 -0.006 0.000 2.256 210 Q HA 0.293 4.646 4.340 0.022 0.000 0.257 210 Q C -0.865 175.107 176.000 -0.046 0.000 0.936 210 Q CA -0.655 55.137 55.803 -0.018 0.000 0.903 210 Q CB 1.605 30.338 28.738 -0.008 0.000 1.263 210 Q HN 0.555 nan 8.270 nan 0.000 0.440 211 T N 3.488 118.015 114.554 -0.047 0.000 2.761 211 T HA 0.131 4.494 4.350 0.022 0.000 0.296 211 T C 0.818 175.449 174.700 -0.115 0.000 0.934 211 T CA -0.438 61.619 62.100 -0.072 0.000 1.091 211 T CB 1.127 69.959 68.868 -0.062 0.000 0.896 211 T HN 0.492 nan 8.240 nan 0.000 0.515 212 V N 2.604 122.392 119.914 -0.209 0.000 2.581 212 V HA 0.173 4.307 4.120 0.022 0.000 0.240 212 V C 0.829 176.749 176.094 -0.290 0.000 1.054 212 V CA 0.701 62.806 62.300 -0.325 0.000 1.076 212 V CB 0.343 31.839 31.823 -0.546 0.000 0.748 212 V HN 0.842 nan 8.190 nan 0.000 0.474 213 S N -0.823 114.639 115.700 -0.396 0.000 2.547 213 S HA 0.629 5.113 4.470 0.022 0.000 0.270 213 S C -0.632 173.763 174.600 -0.342 0.000 1.150 213 S CA -0.429 57.427 58.200 -0.572 0.000 0.850 213 S CB 2.387 64.715 63.200 -1.453 0.000 1.118 213 S HN 0.536 nan 8.310 nan 0.000 0.461 214 T N -0.354 114.182 114.554 -0.029 0.000 2.900 214 T HA 0.735 5.099 4.350 0.022 0.000 0.303 214 T C -1.898 173.135 174.700 0.554 0.000 1.142 214 T CA -0.678 61.634 62.100 0.354 0.000 1.007 214 T CB 1.769 70.820 68.868 0.306 0.000 1.156 214 T HN 0.632 nan 8.240 nan 0.000 0.490 215 Y N 1.949 122.483 120.300 0.390 0.000 2.354 215 Y HA 0.626 5.189 4.550 0.022 0.000 0.330 215 Y C -0.429 175.540 175.900 0.115 0.000 1.011 215 Y CA -0.469 57.771 58.100 0.234 0.000 1.099 215 Y CB 1.699 40.251 38.460 0.152 0.000 1.179 215 Y HN 1.265 nan 8.280 nan 0.000 0.442 216 T N 1.561 115.982 114.554 -0.221 0.000 2.838 216 T HA 0.320 4.683 4.350 0.022 0.000 0.292 216 T C 0.813 175.307 174.700 -0.344 0.000 1.113 216 T CA -0.797 61.136 62.100 -0.277 0.000 1.008 216 T CB 2.026 70.866 68.868 -0.045 0.000 1.259 216 T HN 0.630 nan 8.240 nan 0.000 0.520 217 K N -0.218 120.044 120.400 -0.230 0.000 2.089 217 K HA -0.129 4.205 4.320 0.022 0.000 0.210 217 K C 1.616 178.174 176.600 -0.070 0.000 1.048 217 K CA 2.378 58.574 56.287 -0.151 0.000 0.926 217 K CB -0.572 31.875 32.500 -0.089 0.000 0.714 217 K HN 0.610 nan 8.250 nan 0.000 0.448 218 V N -1.722 118.172 119.914 -0.035 0.000 3.271 218 V HA 0.216 4.350 4.120 0.022 0.000 0.327 218 V C -0.155 175.964 176.094 0.042 0.000 1.389 218 V CA -0.453 61.852 62.300 0.009 0.000 1.156 218 V CB 0.551 32.380 31.823 0.010 0.000 1.103 218 V HN -0.018 nan 8.190 nan 0.000 0.453 219 T N 3.260 117.852 114.554 0.063 0.000 2.797 219 T HA 0.581 4.945 4.350 0.022 0.000 0.279 219 T C -2.639 172.191 174.700 0.218 0.000 0.991 219 T CA -0.994 61.186 62.100 0.132 0.000 0.979 219 T CB 1.832 70.801 68.868 0.169 0.000 0.943 219 T HN 0.236 nan 8.240 nan 0.000 0.444 220 P HA 0.226 nan 4.420 nan 0.000 0.272 220 P C 0.203 177.625 177.300 0.204 0.000 1.223 220 P CA -0.551 62.653 63.100 0.173 0.000 0.784 220 P CB 0.657 32.419 31.700 0.104 0.000 0.923 221 K N 0.000 120.459 120.400 0.098 0.000 2.780 221 K HA 0.000 4.333 4.320 0.022 0.000 0.191 221 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 221 K CB 0.000 32.354 32.500 -0.243 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543