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 1yoi_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.070 176.094 -0.041 0.000 1.182 1 V CA 0.000 62.309 62.300 0.014 0.000 1.235 1 V CB 0.000 31.845 31.823 0.036 0.000 1.184 2 L N 3.392 124.555 121.223 -0.100 0.000 2.375 2 L HA 0.782 5.123 4.340 0.002 0.000 0.271 2 L C 1.132 177.926 176.870 -0.127 0.000 1.107 2 L CA 0.629 55.283 54.840 -0.310 0.000 0.806 2 L CB 1.760 43.225 42.059 -0.990 0.000 1.146 2 L HN 1.110 nan 8.230 nan 0.000 0.447 3 S N 0.437 116.074 115.700 -0.105 0.000 2.624 3 S HA 0.154 4.625 4.470 0.002 0.000 0.263 3 S C 0.952 175.616 174.600 0.106 0.000 1.287 3 S CA -0.377 57.835 58.200 0.019 0.000 0.990 3 S CB 0.805 64.004 63.200 -0.002 0.000 0.950 3 S HN 0.624 nan 8.310 nan 0.000 0.561 4 E N 1.246 121.547 120.200 0.168 0.000 2.110 4 E HA -0.009 4.343 4.350 0.002 0.000 0.193 4 E C 2.028 178.722 176.600 0.158 0.000 0.988 4 E CA 1.737 58.268 56.400 0.218 0.000 0.804 4 E CB -1.079 28.706 29.700 0.142 0.000 0.745 4 E HN 0.853 nan 8.360 nan 0.000 0.458 5 G N -0.106 108.741 108.800 0.078 0.000 2.422 5 G HA2 -0.238 3.724 3.960 0.002 0.000 0.218 5 G HA3 -0.238 3.724 3.960 0.002 0.000 0.218 5 G C 1.371 176.286 174.900 0.026 0.000 1.140 5 G CA 0.693 45.822 45.100 0.047 0.000 0.775 5 G HN 0.306 nan 8.290 nan 0.000 0.545 6 E N -0.575 119.606 120.200 -0.031 0.000 2.112 6 E HA -0.065 4.286 4.350 0.002 0.000 0.190 6 E C 2.113 178.651 176.600 -0.103 0.000 0.979 6 E CA 0.351 56.679 56.400 -0.118 0.000 0.814 6 E CB -0.141 29.413 29.700 -0.242 0.000 0.762 6 E HN 0.684 nan 8.360 nan 0.000 0.460 7 W N 1.527 122.845 121.300 0.031 0.000 2.363 7 W HA -0.170 4.495 4.660 0.009 0.000 0.296 7 W C 2.535 179.085 176.519 0.051 0.000 1.212 7 W CA 0.846 58.212 57.345 0.036 0.000 1.260 7 W CB 0.022 29.501 29.460 0.031 0.000 1.131 7 W HN 0.144 nan 8.180 nan 0.000 0.530 8 Q N 0.437 120.397 119.800 0.267 0.000 2.124 8 Q HA -0.211 4.130 4.340 0.002 0.000 0.202 8 Q C 2.086 178.196 176.000 0.185 0.000 0.977 8 Q CA 1.572 57.492 55.803 0.195 0.000 0.850 8 Q CB -0.392 28.421 28.738 0.126 0.000 0.901 8 Q HN 0.355 nan 8.270 nan 0.000 0.429 9 L N -0.599 120.705 121.223 0.134 0.000 2.093 9 L HA -0.165 4.176 4.340 0.002 0.000 0.208 9 L C 2.282 179.275 176.870 0.205 0.000 1.085 9 L CA 0.579 55.499 54.840 0.134 0.000 0.755 9 L CB -0.269 41.824 42.059 0.056 0.000 0.904 9 L HN 0.139 nan 8.230 nan 0.000 0.435 10 V N 0.040 120.071 119.914 0.194 0.000 2.307 10 V HA -0.259 3.863 4.120 0.002 0.000 0.245 10 V C 2.276 178.541 176.094 0.284 0.000 1.045 10 V CA 1.563 64.005 62.300 0.236 0.000 1.024 10 V CB -0.299 31.647 31.823 0.205 0.000 0.651 10 V HN 0.348 nan 8.190 nan 0.000 0.449 11 L N -0.678 120.713 121.223 0.281 0.000 2.291 11 L HA -0.126 4.215 4.340 0.002 0.000 0.214 11 L C 2.479 179.481 176.870 0.220 0.000 1.120 11 L CA 1.402 56.393 54.840 0.252 0.000 0.799 11 L CB -0.709 41.469 42.059 0.199 0.000 0.925 11 L HN 0.472 nan 8.230 nan 0.000 0.446 12 H N -0.384 118.770 119.070 0.141 0.000 2.326 12 H HA -0.155 4.402 4.556 0.002 0.000 0.301 12 H C 2.183 177.549 175.328 0.063 0.000 1.081 12 H CA 1.931 58.033 56.048 0.090 0.000 1.334 12 H CB -0.002 29.806 29.762 0.078 0.000 1.385 12 H HN 0.011 nan 8.280 nan 0.000 0.504 13 V N 0.540 120.525 119.914 0.117 0.000 2.427 13 V HA -0.190 3.932 4.120 0.002 0.000 0.248 13 V C 2.108 178.113 176.094 -0.148 0.000 1.051 13 V CA 1.842 64.122 62.300 -0.034 0.000 1.048 13 V CB -0.604 31.300 31.823 0.135 0.000 0.666 13 V HN 0.705 nan 8.190 nan 0.000 0.456 14 W N 0.401 121.614 121.300 -0.146 0.000 2.374 14 W HA -0.189 4.471 4.660 0.001 0.000 0.288 14 W C 2.295 178.689 176.519 -0.210 0.000 1.218 14 W CA 1.646 58.888 57.345 -0.172 0.000 1.245 14 W CB -0.259 29.152 29.460 -0.081 0.000 1.126 14 W HN 0.421 nan 8.180 nan 0.000 0.545 15 A N 0.793 123.553 122.820 -0.099 0.000 1.972 15 A HA -0.221 4.101 4.320 0.002 0.000 0.219 15 A C 1.964 179.368 177.584 -0.300 0.000 1.169 15 A CA 1.607 53.543 52.037 -0.169 0.000 0.635 15 A CB -0.549 18.370 19.000 -0.134 0.000 0.810 15 A HN 0.089 nan 8.150 nan 0.000 0.446 16 K N -0.253 119.907 120.400 -0.400 0.000 2.057 16 K HA -0.019 4.302 4.320 0.002 0.000 0.206 16 K C 1.934 178.228 176.600 -0.509 0.000 1.050 16 K CA 1.252 57.286 56.287 -0.422 0.000 0.935 16 K CB -1.132 30.993 32.500 -0.624 0.000 0.715 16 K HN 0.338 nan 8.250 nan 0.000 0.439 17 V N 2.172 121.580 119.914 -0.843 0.000 2.469 17 V HA -0.205 3.917 4.120 0.002 0.000 0.251 17 V C 1.967 177.531 176.094 -0.884 0.000 1.064 17 V CA 1.670 63.211 62.300 -1.265 0.000 1.066 17 V CB -0.511 30.287 31.823 -1.709 0.000 0.667 17 V HN 0.382 nan 8.190 nan 0.000 0.461 18 E N 0.054 119.849 120.200 -0.676 0.000 2.418 18 E HA -0.051 4.300 4.350 0.002 0.000 0.197 18 E C 2.154 178.623 176.600 -0.218 0.000 1.026 18 E CA 0.814 56.978 56.400 -0.392 0.000 0.862 18 E CB -0.161 29.381 29.700 -0.264 0.000 0.799 18 E HN 0.631 nan 8.360 nan 0.000 0.518 19 A N 1.208 123.913 122.820 -0.192 0.000 2.119 19 A HA -0.099 4.223 4.320 0.002 0.000 0.217 19 A C 0.931 178.490 177.584 -0.041 0.000 1.153 19 A CA 0.870 52.855 52.037 -0.087 0.000 0.692 19 A CB 0.355 19.324 19.000 -0.053 0.000 0.799 19 A HN 0.073 nan 8.150 nan 0.000 0.458 20 D N -1.344 119.041 120.400 -0.025 0.000 2.978 20 D HA 0.264 4.905 4.640 0.002 0.000 0.268 20 D C 0.691 177.042 176.300 0.085 0.000 1.252 20 D CA -0.206 53.824 54.000 0.050 0.000 0.771 20 D CB 0.204 41.066 40.800 0.104 0.000 1.361 20 D HN -0.122 nan 8.370 nan 0.000 0.558 21 V N 1.244 121.130 119.914 -0.046 0.000 2.287 21 V HA -0.196 3.926 4.120 0.002 0.000 0.248 21 V C 2.586 178.670 176.094 -0.017 0.000 1.053 21 V CA 2.307 64.557 62.300 -0.083 0.000 1.027 21 V CB -0.644 31.129 31.823 -0.084 0.000 0.646 21 V HN 0.539 nan 8.190 nan 0.000 0.447 22 A N 0.422 123.236 122.820 -0.011 0.000 1.930 22 A HA -0.053 4.268 4.320 0.002 0.000 0.217 22 A C 2.408 179.976 177.584 -0.026 0.000 1.175 22 A CA 1.856 53.883 52.037 -0.016 0.000 0.627 22 A CB -1.143 17.848 19.000 -0.015 0.000 0.815 22 A HN 0.530 nan 8.150 nan 0.000 0.443 23 G N -1.367 107.418 108.800 -0.026 0.000 2.408 23 G HA2 -0.184 3.777 3.960 0.002 0.000 0.217 23 G HA3 -0.184 3.777 3.960 0.002 0.000 0.217 23 G C 1.379 176.206 174.900 -0.122 0.000 1.150 23 G CA 1.223 46.270 45.100 -0.090 0.000 0.776 23 G HN 0.684 nan 8.290 nan 0.000 0.542 24 H N 0.077 119.076 119.070 -0.119 0.000 2.357 24 H HA 0.051 4.608 4.556 0.002 0.000 0.301 24 H C 2.832 178.088 175.328 -0.119 0.000 1.082 24 H CA 1.379 57.349 56.048 -0.130 0.000 1.342 24 H CB -0.229 29.424 29.762 -0.181 0.000 1.389 24 H HN 0.348 nan 8.280 nan 0.000 0.511 25 G N -0.039 108.769 108.800 0.013 0.000 2.418 25 G HA2 -0.334 3.627 3.960 0.002 0.000 0.217 25 G HA3 -0.334 3.627 3.960 0.002 0.000 0.217 25 G C 1.605 176.449 174.900 -0.093 0.000 1.158 25 G CA 0.902 45.976 45.100 -0.043 0.000 0.771 25 G HN 0.448 nan 8.290 nan 0.000 0.545 26 Q N 0.129 119.872 119.800 -0.095 0.000 2.079 26 Q HA -0.114 4.227 4.340 0.002 0.000 0.200 26 Q C 1.950 177.865 176.000 -0.142 0.000 0.974 26 Q CA 1.735 57.460 55.803 -0.130 0.000 0.840 26 Q CB -0.137 28.537 28.738 -0.107 0.000 0.898 26 Q HN 0.317 nan 8.270 nan 0.000 0.430 27 D N 0.412 120.740 120.400 -0.120 0.000 2.117 27 D HA -0.140 4.501 4.640 0.002 0.000 0.197 27 D C 1.887 178.126 176.300 -0.101 0.000 0.987 27 D CA 1.174 55.109 54.000 -0.108 0.000 0.829 27 D CB -0.125 40.606 40.800 -0.115 0.000 0.961 27 D HN 0.374 nan 8.370 nan 0.000 0.460 28 I N 0.467 120.982 120.570 -0.090 0.000 2.142 28 I HA -0.240 3.932 4.170 0.002 0.000 0.240 28 I C 2.448 178.446 176.117 -0.199 0.000 1.078 28 I CA 0.751 62.002 61.300 -0.083 0.000 1.343 28 I CB -0.159 37.819 38.000 -0.036 0.000 1.046 28 I HN -0.023 nan 8.210 nan 0.000 0.405 29 L N 0.256 121.295 121.223 -0.306 0.000 2.046 29 L HA -0.231 4.110 4.340 0.002 0.000 0.208 29 L C 2.525 178.937 176.870 -0.764 0.000 1.077 29 L CA 1.499 55.949 54.840 -0.650 0.000 0.747 29 L CB -0.455 41.216 42.059 -0.647 0.000 0.896 29 L HN 0.249 nan 8.230 nan 0.000 0.432 30 I N -0.335 120.004 120.570 -0.385 0.000 2.226 30 I HA -0.285 3.886 4.170 0.002 0.000 0.245 30 I C 2.800 178.821 176.117 -0.158 0.000 1.100 30 I CA 0.952 62.127 61.300 -0.207 0.000 1.374 30 I CB -0.239 37.690 38.000 -0.118 0.000 1.057 30 I HN 0.253 nan 8.210 nan 0.000 0.413 31 R N 1.616 122.023 120.500 -0.156 0.000 2.081 31 R HA -0.199 4.143 4.340 0.002 0.000 0.235 31 R C 2.102 178.338 176.300 -0.106 0.000 1.131 31 R CA 1.687 57.715 56.100 -0.119 0.000 0.960 31 R CB -0.974 29.277 30.300 -0.081 0.000 0.856 31 R HN 0.284 nan 8.270 nan 0.000 0.436 32 L N -0.272 120.866 121.223 -0.142 0.000 2.017 32 L HA -0.019 4.322 4.340 0.002 0.000 0.208 32 L C 1.805 178.720 176.870 0.075 0.000 1.073 32 L CA 1.752 56.566 54.840 -0.043 0.000 0.745 32 L CB -0.669 41.302 42.059 -0.146 0.000 0.894 32 L HN 0.134 nan 8.230 nan 0.000 0.432 33 F N 0.072 120.008 119.950 -0.022 0.000 2.186 33 F HA -0.119 4.410 4.527 0.002 0.000 0.299 33 F C 2.353 178.107 175.800 -0.077 0.000 1.090 33 F CA 0.926 58.902 58.000 -0.040 0.000 1.307 33 F CB -1.040 37.917 39.000 -0.072 0.000 1.019 33 F HN 0.106 nan 8.300 nan 0.000 0.489 34 K N -0.154 120.292 120.400 0.076 0.000 2.076 34 K HA 0.043 4.365 4.320 0.002 0.000 0.204 34 K C 2.212 178.734 176.600 -0.131 0.000 1.051 34 K CA 0.920 57.190 56.287 -0.028 0.000 0.949 34 K CB -0.898 31.570 32.500 -0.053 0.000 0.726 34 K HN 0.106 nan 8.250 nan 0.000 0.443 35 S N 0.248 115.823 115.700 -0.208 0.000 2.406 35 S HA -0.052 4.420 4.470 0.002 0.000 0.228 35 S C 0.403 174.488 174.600 -0.859 0.000 1.020 35 S CA 0.758 58.671 58.200 -0.478 0.000 0.965 35 S CB -0.064 62.860 63.200 -0.460 0.000 0.798 35 S HN 0.317 nan 8.310 nan 0.000 0.488 36 H N -0.378 118.583 119.070 -0.181 0.000 2.607 36 H HA 0.253 4.810 4.556 0.001 0.000 0.248 36 H C -2.405 172.877 175.328 -0.077 0.000 1.355 36 H CA -1.672 54.230 56.048 -0.243 0.000 1.524 36 H CB 1.024 30.489 29.762 -0.496 0.000 1.563 36 H HN 0.118 nan 8.280 nan 0.000 0.509 37 P HA -0.209 nan 4.420 nan 0.000 0.217 37 P C 1.780 179.109 177.300 0.047 0.000 1.148 37 P CA 1.184 64.298 63.100 0.023 0.000 0.828 37 P CB 0.437 32.131 31.700 -0.009 0.000 0.783 38 E N -0.057 120.179 120.200 0.061 0.000 2.204 38 E HA -0.183 4.168 4.350 0.002 0.000 0.195 38 E C 1.477 178.135 176.600 0.098 0.000 0.990 38 E CA 2.055 58.516 56.400 0.101 0.000 0.821 38 E CB -1.655 28.147 29.700 0.170 0.000 0.750 38 E HN 0.327 nan 8.360 nan 0.000 0.477 39 T N -0.396 114.174 114.554 0.027 0.000 2.867 39 T HA -0.113 4.239 4.350 0.002 0.000 0.268 39 T C 1.962 176.873 174.700 0.352 0.000 1.057 39 T CA 0.964 63.139 62.100 0.124 0.000 1.136 39 T CB -0.362 68.627 68.868 0.201 0.000 0.874 39 T HN 0.128 nan 8.240 nan 0.000 0.466 40 L N 1.397 122.699 121.223 0.132 0.000 2.141 40 L HA 0.146 4.487 4.340 0.002 0.000 0.209 40 L C 2.381 179.273 176.870 0.036 0.000 1.094 40 L CA 1.673 56.379 54.840 -0.223 0.000 0.763 40 L CB -0.954 40.806 42.059 -0.498 0.000 0.908 40 L HN 0.158 nan 8.230 nan 0.000 0.437 41 E N -0.459 119.789 120.200 0.080 0.000 2.338 41 E HA -0.151 4.201 4.350 0.002 0.000 0.197 41 E C 1.798 178.458 176.600 0.101 0.000 1.007 41 E CA 0.683 57.134 56.400 0.085 0.000 0.849 41 E CB -0.046 29.708 29.700 0.090 0.000 0.774 41 E HN 0.258 nan 8.360 nan 0.000 0.506 42 K N -0.560 119.919 120.400 0.131 0.000 2.432 42 K HA 0.019 4.340 4.320 0.002 0.000 0.196 42 K C -0.302 176.181 176.600 -0.196 0.000 1.038 42 K CA 0.201 56.476 56.287 -0.019 0.000 0.986 42 K CB 0.069 32.541 32.500 -0.046 0.000 0.782 42 K HN 0.112 nan 8.250 nan 0.000 0.485 43 F N 1.517 121.475 119.950 0.013 0.000 2.293 43 F HA 0.156 4.683 4.527 0.001 0.000 0.370 43 F C 1.164 176.887 175.800 -0.128 0.000 1.090 43 F CA -0.640 57.316 58.000 -0.074 0.000 1.133 43 F CB 1.003 40.014 39.000 0.019 0.000 1.360 43 F HN -0.140 nan 8.300 nan 0.000 0.489 44 D N 1.776 122.171 120.400 -0.008 0.000 2.182 44 D HA -0.172 4.469 4.640 0.002 0.000 0.201 44 D C 2.263 178.531 176.300 -0.053 0.000 0.986 44 D CA 1.090 55.078 54.000 -0.020 0.000 0.847 44 D CB 0.062 40.839 40.800 -0.039 0.000 0.942 44 D HN 0.554 nan 8.370 nan 0.000 0.467 45 R N -0.337 120.039 120.500 -0.207 0.000 2.276 45 R HA -0.035 4.306 4.340 0.002 0.000 0.203 45 R C 0.899 176.997 176.300 -0.336 0.000 1.017 45 R CA 0.819 56.705 56.100 -0.358 0.000 1.010 45 R CB -0.176 29.792 30.300 -0.554 0.000 0.900 45 R HN 0.084 nan 8.270 nan 0.000 0.469 46 F N 0.667 120.683 119.950 0.109 0.000 2.767 46 F HA 0.400 4.928 4.527 0.002 0.000 0.323 46 F C 1.432 177.103 175.800 -0.216 0.000 1.091 46 F CA -0.949 56.999 58.000 -0.087 0.000 1.192 46 F CB 0.342 39.195 39.000 -0.244 0.000 1.056 46 F HN -0.178 nan 8.300 nan 0.000 0.571 47 K N 0.614 121.057 120.400 0.072 0.000 2.218 47 K HA -0.195 4.127 4.320 0.002 0.000 0.205 47 K C 1.791 178.389 176.600 -0.003 0.000 1.046 47 K CA 1.607 57.902 56.287 0.013 0.000 0.933 47 K CB -0.567 31.966 32.500 0.055 0.000 0.728 47 K HN 0.498 nan 8.250 nan 0.000 0.454 48 H N 0.173 119.251 119.070 0.013 0.000 2.547 48 H HA 0.071 4.628 4.556 0.003 0.000 0.272 48 H C 0.499 175.834 175.328 0.011 0.000 0.989 48 H CA 0.028 56.083 56.048 0.011 0.000 1.214 48 H CB -0.588 29.185 29.762 0.018 0.000 1.389 48 H HN 0.026 nan 8.280 nan 0.000 0.577 49 L N 2.005 122.933 121.223 -0.493 0.000 2.313 49 L HA 0.112 4.453 4.340 0.002 0.000 0.282 49 L C 1.038 177.813 176.870 -0.157 0.000 1.092 49 L CA -0.304 54.342 54.840 -0.323 0.000 0.831 49 L CB 1.085 42.945 42.059 -0.332 0.000 1.159 49 L HN -0.008 nan 8.230 nan 0.000 0.442 50 K N 0.988 121.337 120.400 -0.086 0.000 2.306 50 K HA 0.139 4.460 4.320 0.002 0.000 0.200 50 K C 0.838 177.413 176.600 -0.042 0.000 1.083 50 K CA 0.589 56.844 56.287 -0.052 0.000 0.959 50 K CB 0.419 32.904 32.500 -0.025 0.000 0.994 50 K HN 0.736 nan 8.250 nan 0.000 0.492 51 T N -1.539 112.994 114.554 -0.036 0.000 2.952 51 T HA 0.252 4.603 4.350 0.002 0.000 0.286 51 T C 1.132 175.815 174.700 -0.029 0.000 1.024 51 T CA -0.678 61.405 62.100 -0.028 0.000 1.029 51 T CB 2.515 71.371 68.868 -0.020 0.000 1.094 51 T HN 0.130 nan 8.240 nan 0.000 0.515 52 E N 0.564 120.749 120.200 -0.025 0.000 2.110 52 E HA -0.127 4.225 4.350 0.002 0.000 0.193 52 E C 2.240 178.823 176.600 -0.029 0.000 0.988 52 E CA 1.206 57.590 56.400 -0.026 0.000 0.804 52 E CB -0.547 29.136 29.700 -0.029 0.000 0.745 52 E HN 0.793 nan 8.360 nan 0.000 0.458 53 A N 1.107 123.912 122.820 -0.025 0.000 1.902 53 A HA -0.242 4.079 4.320 0.002 0.000 0.217 53 A C 1.927 179.499 177.584 -0.020 0.000 1.181 53 A CA 1.758 53.782 52.037 -0.022 0.000 0.623 53 A CB -0.547 18.444 19.000 -0.016 0.000 0.818 53 A HN 0.353 nan 8.150 nan 0.000 0.443 54 E N -0.687 119.501 120.200 -0.020 0.000 2.110 54 E HA -0.184 4.168 4.350 0.002 0.000 0.193 54 E C 2.084 178.666 176.600 -0.031 0.000 0.988 54 E CA 1.448 57.837 56.400 -0.017 0.000 0.804 54 E CB -0.278 29.409 29.700 -0.022 0.000 0.745 54 E HN 0.676 nan 8.360 nan 0.000 0.458 55 M N 0.481 120.054 119.600 -0.045 0.000 2.086 55 M HA -0.170 4.312 4.480 0.002 0.000 0.261 55 M C 2.177 178.441 176.300 -0.061 0.000 1.067 55 M CA 1.448 56.713 55.300 -0.059 0.000 1.116 55 M CB -0.145 32.433 32.600 -0.036 0.000 1.348 55 M HN -0.078 nan 8.290 nan 0.000 0.407 56 K N 0.188 120.559 120.400 -0.049 0.000 2.147 56 K HA -0.083 4.239 4.320 0.002 0.000 0.205 56 K C 1.903 178.483 176.600 -0.034 0.000 1.049 56 K CA 1.347 57.605 56.287 -0.048 0.000 0.936 56 K CB -0.144 32.331 32.500 -0.043 0.000 0.722 56 K HN 0.306 nan 8.250 nan 0.000 0.446 57 A N 0.615 123.422 122.820 -0.021 0.000 2.123 57 A HA -0.004 4.317 4.320 0.002 0.000 0.214 57 A C 1.099 178.690 177.584 0.011 0.000 1.152 57 A CA 0.207 52.242 52.037 -0.004 0.000 0.728 57 A CB 0.059 19.063 19.000 0.006 0.000 0.814 57 A HN 0.158 nan 8.150 nan 0.000 0.464 58 S N 0.047 115.753 115.700 0.009 0.000 2.465 58 S HA 0.155 4.626 4.470 0.002 0.000 0.280 58 S C 0.959 175.580 174.600 0.036 0.000 1.232 58 S CA 0.001 58.226 58.200 0.042 0.000 1.066 58 S CB 0.717 63.940 63.200 0.039 0.000 0.929 58 S HN 0.459 nan 8.310 nan 0.000 0.494 59 E N 3.883 124.119 120.200 0.061 0.000 2.158 59 E HA -0.067 4.285 4.350 0.002 0.000 0.191 59 E C 1.302 177.956 176.600 0.091 0.000 0.982 59 E CA 1.405 57.839 56.400 0.056 0.000 0.823 59 E CB -0.134 29.598 29.700 0.054 0.000 0.766 59 E HN 0.819 nan 8.360 nan 0.000 0.468 60 D N -0.828 119.662 120.400 0.150 0.000 2.117 60 D HA -0.146 4.496 4.640 0.002 0.000 0.198 60 D C 1.796 178.269 176.300 0.287 0.000 0.982 60 D CA 0.811 54.959 54.000 0.248 0.000 0.828 60 D CB -0.111 40.886 40.800 0.328 0.000 0.967 60 D HN 0.244 nan 8.370 nan 0.000 0.464 61 L N 1.047 122.328 121.223 0.097 0.000 2.046 61 L HA -0.101 4.240 4.340 0.002 0.000 0.208 61 L C 2.086 178.886 176.870 -0.117 0.000 1.077 61 L CA 1.873 56.513 54.840 -0.334 0.000 0.747 61 L CB -0.723 41.032 42.059 -0.507 0.000 0.896 61 L HN -0.063 nan 8.230 nan 0.000 0.432 62 K N -0.369 120.003 120.400 -0.047 0.000 2.063 62 K HA -0.280 4.041 4.320 0.002 0.000 0.208 62 K C 2.305 178.918 176.600 0.022 0.000 1.048 62 K CA 1.913 58.184 56.287 -0.027 0.000 0.928 62 K CB -0.149 32.341 32.500 -0.016 0.000 0.713 62 K HN 0.335 nan 8.250 nan 0.000 0.442 63 K N -0.479 119.969 120.400 0.079 0.000 2.097 63 K HA -0.229 4.092 4.320 0.002 0.000 0.206 63 K C 2.098 178.786 176.600 0.146 0.000 1.049 63 K CA 1.763 58.115 56.287 0.108 0.000 0.933 63 K CB -0.216 32.365 32.500 0.135 0.000 0.717 63 K HN 0.247 nan 8.250 nan 0.000 0.442 64 H N -0.395 118.756 119.070 0.134 0.000 2.389 64 H HA 0.057 4.614 4.556 0.002 0.000 0.299 64 H C 1.816 177.200 175.328 0.093 0.000 1.081 64 H CA 1.917 58.073 56.048 0.179 0.000 1.345 64 H CB -0.482 29.494 29.762 0.357 0.000 1.393 64 H HN 0.350 nan 8.280 nan 0.000 0.520 65 G N -0.119 108.639 108.800 -0.070 0.000 2.440 65 G HA2 -0.249 3.713 3.960 0.002 0.000 0.218 65 G HA3 -0.249 3.713 3.960 0.002 0.000 0.218 65 G C 1.819 176.667 174.900 -0.087 0.000 1.154 65 G CA 1.289 46.321 45.100 -0.114 0.000 0.767 65 G HN 0.383 nan 8.290 nan 0.000 0.552 66 V N 0.786 120.673 119.914 -0.044 0.000 2.343 66 V HA -0.176 3.946 4.120 0.002 0.000 0.247 66 V C 3.131 179.214 176.094 -0.019 0.000 1.051 66 V CA 2.300 64.589 62.300 -0.018 0.000 1.036 66 V CB -0.928 30.899 31.823 0.007 0.000 0.654 66 V HN 0.384 nan 8.190 nan 0.000 0.451 67 T N 0.156 114.683 114.554 -0.045 0.000 2.684 67 T HA -0.192 4.160 4.350 0.002 0.000 0.267 67 T C 1.949 176.617 174.700 -0.053 0.000 1.036 67 T CA 1.864 63.944 62.100 -0.034 0.000 1.148 67 T CB -0.269 68.587 68.868 -0.020 0.000 0.863 67 T HN 0.281 nan 8.240 nan 0.000 0.436 68 V N 1.427 121.247 119.914 -0.158 0.000 2.295 68 V HA -0.098 4.023 4.120 0.002 0.000 0.246 68 V C 2.503 178.604 176.094 0.011 0.000 1.049 68 V CA 1.495 63.753 62.300 -0.071 0.000 1.024 68 V CB -0.638 31.125 31.823 -0.100 0.000 0.648 68 V HN 0.442 nan 8.190 nan 0.000 0.447 69 L N -0.482 120.764 121.223 0.038 0.000 2.141 69 L HA -0.133 4.209 4.340 0.002 0.000 0.209 69 L C 2.581 179.579 176.870 0.213 0.000 1.094 69 L CA 1.621 56.561 54.840 0.166 0.000 0.763 69 L CB -0.924 41.203 42.059 0.114 0.000 0.908 69 L HN 0.371 nan 8.230 nan 0.000 0.437 70 T N 0.014 114.635 114.554 0.112 0.000 2.777 70 T HA -0.118 4.233 4.350 0.002 0.000 0.266 70 T C 2.036 176.781 174.700 0.075 0.000 1.040 70 T CA 1.286 63.451 62.100 0.108 0.000 1.141 70 T CB -0.093 68.815 68.868 0.066 0.000 0.868 70 T HN 0.436 nan 8.240 nan 0.000 0.444 71 A N 1.261 124.109 122.820 0.048 0.000 1.873 71 A HA 0.009 4.331 4.320 0.002 0.000 0.215 71 A C 2.218 179.775 177.584 -0.046 0.000 1.186 71 A CA 1.180 53.230 52.037 0.022 0.000 0.616 71 A CB -0.819 18.208 19.000 0.045 0.000 0.823 71 A HN 0.393 nan 8.150 nan 0.000 0.442 72 L N 0.226 121.396 121.223 -0.088 0.000 2.046 72 L HA -0.028 4.314 4.340 0.002 0.000 0.208 72 L C 2.406 179.033 176.870 -0.405 0.000 1.077 72 L CA 2.255 56.926 54.840 -0.281 0.000 0.747 72 L CB -1.095 40.781 42.059 -0.306 0.000 0.896 72 L HN 0.316 nan 8.230 nan 0.000 0.432 73 G N -1.153 107.501 108.800 -0.244 0.000 2.418 73 G HA2 -0.265 3.697 3.960 0.002 0.000 0.217 73 G HA3 -0.265 3.697 3.960 0.002 0.000 0.217 73 G C 1.602 176.362 174.900 -0.232 0.000 1.158 73 G CA 0.777 45.662 45.100 -0.358 0.000 0.771 73 G HN 0.623 nan 8.290 nan 0.000 0.545 74 A N 0.408 123.173 122.820 -0.093 0.000 1.972 74 A HA 0.090 4.411 4.320 0.002 0.000 0.219 74 A C 2.373 179.910 177.584 -0.080 0.000 1.169 74 A CA 1.167 53.170 52.037 -0.057 0.000 0.635 74 A CB -0.266 18.729 19.000 -0.010 0.000 0.810 74 A HN 0.403 nan 8.150 nan 0.000 0.446 75 I N -0.526 119.976 120.570 -0.113 0.000 2.193 75 I HA -0.199 3.973 4.170 0.002 0.000 0.240 75 I C 2.293 178.358 176.117 -0.087 0.000 1.084 75 I CA 0.916 62.181 61.300 -0.059 0.000 1.365 75 I CB -0.307 37.645 38.000 -0.081 0.000 1.064 75 I HN 0.262 nan 8.210 nan 0.000 0.410 76 L N 0.560 121.644 121.223 -0.233 0.000 2.079 76 L HA -0.238 4.103 4.340 0.002 0.000 0.210 76 L C 2.220 178.949 176.870 -0.235 0.000 1.081 76 L CA 1.537 56.251 54.840 -0.209 0.000 0.752 76 L CB -0.630 41.160 42.059 -0.448 0.000 0.896 76 L HN 0.210 nan 8.230 nan 0.000 0.433 77 K N -0.359 119.909 120.400 -0.221 0.000 2.504 77 K HA -0.072 4.250 4.320 0.002 0.000 0.195 77 K C 1.613 178.084 176.600 -0.216 0.000 1.036 77 K CA 0.394 56.571 56.287 -0.182 0.000 0.984 77 K CB 0.129 32.565 32.500 -0.106 0.000 0.788 77 K HN 0.096 nan 8.250 nan 0.000 0.488 78 K N 0.856 121.128 120.400 -0.213 0.000 2.426 78 K HA 0.044 4.366 4.320 0.002 0.000 0.193 78 K C -0.200 176.206 176.600 -0.323 0.000 1.028 78 K CA 0.239 56.416 56.287 -0.184 0.000 1.047 78 K CB 0.288 32.758 32.500 -0.050 0.000 0.821 78 K HN 0.039 nan 8.250 nan 0.000 0.513 79 K N 0.343 120.317 120.400 -0.711 0.000 3.490 79 K HA -0.265 4.057 4.320 0.002 0.000 0.273 79 K C 0.688 176.834 176.600 -0.756 0.000 0.916 79 K CA 0.333 55.673 56.287 -1.578 0.000 0.718 79 K CB -1.875 29.742 32.500 -1.472 0.000 1.477 79 K HN 0.502 nan 8.250 nan 0.000 0.452 80 G N -0.313 108.263 108.800 -0.373 0.000 2.241 80 G HA2 -0.325 3.636 3.960 0.002 0.000 0.244 80 G HA3 -0.325 3.636 3.960 0.002 0.000 0.244 80 G C -0.097 174.359 174.900 -0.739 0.000 0.998 80 G CA 0.397 45.300 45.100 -0.329 0.000 0.621 80 G HN 0.596 nan 8.290 nan 0.000 0.519 81 H N 1.192 120.017 119.070 -0.409 0.000 2.553 81 H HA 0.438 4.996 4.556 0.003 0.000 0.222 81 H C 1.272 176.481 175.328 -0.200 0.000 1.779 81 H CA 0.349 56.224 56.048 -0.289 0.000 1.241 81 H CB -0.530 29.122 29.762 -0.183 0.000 1.647 81 H HN 0.766 nan 8.280 nan 0.000 0.523 82 H N -0.003 119.087 119.070 0.033 0.000 2.486 82 H HA 0.086 4.643 4.556 0.001 0.000 0.284 82 H C 0.718 176.065 175.328 0.032 0.000 1.103 82 H CA -0.181 55.885 56.048 0.030 0.000 1.089 82 H CB 0.577 30.361 29.762 0.036 0.000 1.603 82 H HN 0.461 nan 8.280 nan 0.000 0.557 83 E N 1.875 122.183 120.200 0.179 0.000 2.048 83 E HA -0.257 4.094 4.350 0.002 0.000 0.202 83 E C 2.068 178.732 176.600 0.105 0.000 1.021 83 E CA 1.479 57.963 56.400 0.140 0.000 0.825 83 E CB -0.594 29.149 29.700 0.072 0.000 0.756 83 E HN 0.492 nan 8.360 nan 0.000 0.454 84 A N 1.201 124.070 122.820 0.082 0.000 2.019 84 A HA -0.186 4.136 4.320 0.002 0.000 0.219 84 A C 1.926 179.549 177.584 0.066 0.000 1.164 84 A CA 1.798 53.873 52.037 0.062 0.000 0.644 84 A CB -0.341 18.687 19.000 0.047 0.000 0.805 84 A HN 0.247 nan 8.150 nan 0.000 0.449 85 E N -0.750 119.500 120.200 0.084 0.000 2.140 85 E HA 0.084 4.435 4.350 0.002 0.000 0.191 85 E C 1.831 178.472 176.600 0.068 0.000 0.973 85 E CA 0.508 56.953 56.400 0.074 0.000 0.829 85 E CB -0.245 29.501 29.700 0.077 0.000 0.781 85 E HN 0.551 nan 8.360 nan 0.000 0.466 86 L N 0.685 121.948 121.223 0.066 0.000 2.179 86 L HA -0.036 4.305 4.340 0.002 0.000 0.208 86 L C 2.211 179.094 176.870 0.022 0.000 1.096 86 L CA 1.096 55.945 54.840 0.014 0.000 0.779 86 L CB 0.009 42.026 42.059 -0.071 0.000 0.922 86 L HN 0.004 nan 8.230 nan 0.000 0.443 87 K N 0.184 120.610 120.400 0.044 0.000 2.032 87 K HA -0.176 4.145 4.320 0.002 0.000 0.209 87 K C -0.490 176.135 176.600 0.041 0.000 1.048 87 K CA 1.885 58.195 56.287 0.039 0.000 0.927 87 K CB -1.053 31.471 32.500 0.041 0.000 0.712 87 K HN 0.283 nan 8.250 nan 0.000 0.441 88 P HA -0.120 nan 4.420 nan 0.000 0.217 88 P C 1.540 178.895 177.300 0.092 0.000 1.150 88 P CA 0.879 64.015 63.100 0.060 0.000 0.832 88 P CB 0.024 31.764 31.700 0.067 0.000 0.787 89 L N -0.789 120.493 121.223 0.099 0.000 2.017 89 L HA -0.176 4.165 4.340 0.002 0.000 0.208 89 L C 2.219 179.174 176.870 0.143 0.000 1.073 89 L CA 1.841 56.761 54.840 0.132 0.000 0.745 89 L CB -0.784 41.313 42.059 0.064 0.000 0.894 89 L HN -0.061 nan 8.230 nan 0.000 0.432 90 A N -0.844 122.023 122.820 0.079 0.000 1.898 90 A HA -0.245 4.076 4.320 0.002 0.000 0.216 90 A C 2.093 179.700 177.584 0.039 0.000 1.181 90 A CA 1.606 53.721 52.037 0.129 0.000 0.620 90 A CB -0.490 18.575 19.000 0.108 0.000 0.819 90 A HN 0.618 nan 8.150 nan 0.000 0.442 91 Q N 0.114 119.913 119.800 -0.002 0.000 2.084 91 Q HA -0.155 4.187 4.340 0.002 0.000 0.202 91 Q C 2.511 178.425 176.000 -0.143 0.000 0.978 91 Q CA 1.972 57.721 55.803 -0.090 0.000 0.844 91 Q CB -0.311 28.399 28.738 -0.045 0.000 0.898 91 Q HN 0.853 nan 8.270 nan 0.000 0.426 92 S N -0.007 115.671 115.700 -0.036 0.000 2.371 92 S HA -0.163 4.308 4.470 0.002 0.000 0.224 92 S C 1.616 176.067 174.600 -0.248 0.000 1.029 92 S CA 1.129 59.240 58.200 -0.147 0.000 0.978 92 S CB -0.457 62.752 63.200 0.015 0.000 0.833 92 S HN 0.389 nan 8.310 nan 0.000 0.466 93 H N 1.886 120.925 119.070 -0.052 0.000 2.423 93 H HA 0.364 4.922 4.556 0.003 0.000 0.297 93 H C 2.400 177.582 175.328 -0.243 0.000 1.075 93 H CA 1.165 57.230 56.048 0.028 0.000 1.342 93 H CB -0.536 29.357 29.762 0.217 0.000 1.395 93 H HN 0.596 nan 8.280 nan 0.000 0.530 94 A N -0.139 122.387 122.820 -0.489 0.000 1.855 94 A HA -0.117 4.204 4.320 0.002 0.000 0.213 94 A C 2.427 179.294 177.584 -1.195 0.000 1.195 94 A CA 1.906 53.229 52.037 -1.190 0.000 0.610 94 A CB -0.737 17.308 19.000 -1.593 0.000 0.837 94 A HN 0.537 nan 8.150 nan 0.000 0.444 95 T N -3.378 110.679 114.554 -0.827 0.000 3.037 95 T HA 0.129 4.481 4.350 0.002 0.000 0.252 95 T C 1.705 176.187 174.700 -0.364 0.000 1.073 95 T CA 1.333 63.084 62.100 -0.582 0.000 1.091 95 T CB 0.117 68.797 68.868 -0.315 0.000 0.935 95 T HN 0.351 nan 8.240 nan 0.000 0.488 96 K N -0.096 120.036 120.400 -0.447 0.000 2.172 96 K HA 0.137 4.458 4.320 0.002 0.000 0.203 96 K C 2.158 178.472 176.600 -0.478 0.000 1.040 96 K CA 0.465 56.468 56.287 -0.473 0.000 0.974 96 K CB 0.090 32.210 32.500 -0.634 0.000 0.857 96 K HN 0.301 nan 8.250 nan 0.000 0.464 97 H N 1.630 120.557 119.070 -0.239 0.000 2.544 97 H HA 0.177 4.734 4.556 0.002 0.000 0.269 97 H C -0.264 174.951 175.328 -0.188 0.000 0.970 97 H CA 0.687 56.587 56.048 -0.247 0.000 1.219 97 H CB 0.209 29.743 29.762 -0.380 0.000 1.421 97 H HN 0.138 nan 8.280 nan 0.000 0.555 98 K N 0.737 121.042 120.400 -0.159 0.000 3.393 98 K HA -0.135 4.187 4.320 0.002 0.000 0.272 98 K C -0.766 175.797 176.600 -0.061 0.000 1.004 98 K CA 0.253 56.462 56.287 -0.130 0.000 0.764 98 K CB -1.706 30.756 32.500 -0.064 0.000 1.373 98 K HN 0.166 nan 8.250 nan 0.000 0.458 99 I N 2.297 122.867 120.570 -0.000 0.000 2.312 99 I HA 0.213 4.384 4.170 0.002 0.000 0.290 99 I C -1.524 174.626 176.117 0.054 0.000 1.008 99 I CA -2.754 58.581 61.300 0.059 0.000 1.226 99 I CB 0.471 38.632 38.000 0.268 0.000 1.371 99 I HN 0.045 nan 8.210 nan 0.000 0.468 100 P HA 0.163 nan 4.420 nan 0.000 0.271 100 P C 1.223 178.430 177.300 -0.156 0.000 1.218 100 P CA -0.412 62.586 63.100 -0.171 0.000 0.780 100 P CB 1.440 32.901 31.700 -0.398 0.000 0.901 101 I N 1.643 122.115 120.570 -0.164 0.000 2.236 101 I HA -0.260 3.912 4.170 0.002 0.000 0.249 101 I C 2.182 178.164 176.117 -0.225 0.000 1.102 101 I CA 1.874 63.000 61.300 -0.291 0.000 1.365 101 I CB -1.357 36.447 38.000 -0.326 0.000 1.051 101 I HN 0.462 nan 8.210 nan 0.000 0.420 102 K N 0.617 120.878 120.400 -0.233 0.000 2.152 102 K HA -0.213 4.108 4.320 0.002 0.000 0.206 102 K C 2.042 178.303 176.600 -0.565 0.000 1.048 102 K CA 1.443 57.513 56.287 -0.362 0.000 0.933 102 K CB -0.335 31.980 32.500 -0.309 0.000 0.721 102 K HN 0.185 nan 8.250 nan 0.000 0.447 103 Y N 0.479 120.498 120.300 -0.468 0.000 2.293 103 Y HA -0.043 4.508 4.550 0.001 0.000 0.291 103 Y C 1.769 177.604 175.900 -0.109 0.000 1.137 103 Y CA 0.650 58.586 58.100 -0.273 0.000 1.202 103 Y CB -0.426 38.065 38.460 0.052 0.000 0.990 103 Y HN 0.003 nan 8.280 nan 0.000 0.537 104 L N -0.427 120.827 121.223 0.051 0.000 2.141 104 L HA -0.158 4.184 4.340 0.002 0.000 0.209 104 L C 2.393 179.296 176.870 0.056 0.000 1.094 104 L CA 1.445 56.338 54.840 0.088 0.000 0.763 104 L CB -0.462 41.602 42.059 0.009 0.000 0.908 104 L HN 0.180 nan 8.230 nan 0.000 0.437 105 E N 0.454 120.609 120.200 -0.075 0.000 2.072 105 E HA -0.206 4.146 4.350 0.002 0.000 0.191 105 E C 2.206 178.855 176.600 0.082 0.000 0.985 105 E CA 1.167 57.545 56.400 -0.037 0.000 0.801 105 E CB 0.034 29.657 29.700 -0.128 0.000 0.750 105 E HN 0.302 nan 8.360 nan 0.000 0.452 106 F N 1.061 120.998 119.950 -0.022 0.000 2.102 106 F HA -0.146 4.380 4.527 -0.002 0.000 0.298 106 F C 2.406 178.214 175.800 0.013 0.000 1.105 106 F CA 0.750 58.674 58.000 -0.127 0.000 1.239 106 F CB -0.883 37.885 39.000 -0.386 0.000 0.991 106 F HN 0.118 nan 8.300 nan 0.000 0.474 107 I N -0.855 119.865 120.570 0.250 0.000 2.493 107 I HA -0.258 3.913 4.170 0.002 0.000 0.254 107 I C 2.239 178.446 176.117 0.151 0.000 1.160 107 I CA 0.877 62.288 61.300 0.185 0.000 1.445 107 I CB -0.210 37.900 38.000 0.183 0.000 1.086 107 I HN -0.003 nan 8.210 nan 0.000 0.433 108 S N 0.512 116.305 115.700 0.154 0.000 2.368 108 S HA -0.219 4.252 4.470 0.002 0.000 0.225 108 S C 1.745 176.436 174.600 0.151 0.000 1.030 108 S CA 1.476 59.756 58.200 0.134 0.000 0.999 108 S CB -0.272 63.007 63.200 0.131 0.000 0.844 108 S HN 0.528 nan 8.310 nan 0.000 0.459 109 E N 1.139 121.444 120.200 0.174 0.000 2.077 109 E HA -0.092 4.259 4.350 0.002 0.000 0.193 109 E C 2.367 179.082 176.600 0.192 0.000 0.989 109 E CA 0.978 57.490 56.400 0.187 0.000 0.800 109 E CB -0.242 29.584 29.700 0.210 0.000 0.746 109 E HN 0.512 nan 8.360 nan 0.000 0.452 110 A N 1.150 124.072 122.820 0.170 0.000 1.902 110 A HA -0.168 4.154 4.320 0.002 0.000 0.217 110 A C 2.156 179.828 177.584 0.148 0.000 1.181 110 A CA 1.012 53.135 52.037 0.143 0.000 0.623 110 A CB -0.546 18.503 19.000 0.082 0.000 0.818 110 A HN 0.138 nan 8.150 nan 0.000 0.443 111 I N -0.467 120.179 120.570 0.126 0.000 2.179 111 I HA -0.267 3.905 4.170 0.002 0.000 0.242 111 I C 2.311 178.492 176.117 0.106 0.000 1.088 111 I CA 1.407 62.773 61.300 0.110 0.000 1.357 111 I CB -0.321 37.747 38.000 0.114 0.000 1.051 111 I HN 0.302 nan 8.210 nan 0.000 0.409 112 I N -0.020 120.647 120.570 0.162 0.000 2.226 112 I HA -0.349 3.822 4.170 0.002 0.000 0.245 112 I C 2.654 178.890 176.117 0.200 0.000 1.100 112 I CA 1.558 62.990 61.300 0.221 0.000 1.374 112 I CB -0.507 37.659 38.000 0.278 0.000 1.057 112 I HN 0.288 nan 8.210 nan 0.000 0.413 113 H N 0.499 119.650 119.070 0.136 0.000 2.321 113 H HA -0.148 4.408 4.556 0.000 0.000 0.300 113 H C 2.129 177.514 175.328 0.096 0.000 1.087 113 H CA 2.117 58.241 56.048 0.127 0.000 1.319 113 H CB -0.099 29.710 29.762 0.078 0.000 1.379 113 H HN 0.047 nan 8.280 nan 0.000 0.501 114 V N 0.703 120.647 119.914 0.049 0.000 2.358 114 V HA -0.229 3.893 4.120 0.002 0.000 0.246 114 V C 2.658 178.697 176.094 -0.092 0.000 1.047 114 V CA 1.728 64.014 62.300 -0.024 0.000 1.035 114 V CB -0.600 31.241 31.823 0.030 0.000 0.658 114 V HN 0.423 nan 8.190 nan 0.000 0.452 115 L N -0.463 120.676 121.223 -0.140 0.000 2.131 115 L HA -0.212 4.129 4.340 0.002 0.000 0.210 115 L C 2.560 179.247 176.870 -0.304 0.000 1.092 115 L CA 1.900 56.552 54.840 -0.314 0.000 0.759 115 L CB -0.799 40.688 42.059 -0.953 0.000 0.903 115 L HN 0.456 nan 8.230 nan 0.000 0.435 116 H N -0.347 118.598 119.070 -0.209 0.000 2.363 116 H HA -0.087 4.473 4.556 0.007 0.000 0.301 116 H C 2.444 177.735 175.328 -0.062 0.000 1.074 116 H CA 1.671 57.750 56.048 0.052 0.000 1.354 116 H CB 0.187 30.019 29.762 0.117 0.000 1.397 116 H HN 0.079 nan 8.280 nan 0.000 0.516 117 S N -0.072 115.468 115.700 -0.266 0.000 2.368 117 S HA -0.070 4.401 4.470 0.002 0.000 0.225 117 S C 1.962 176.382 174.600 -0.299 0.000 1.030 117 S CA 1.256 59.291 58.200 -0.275 0.000 0.999 117 S CB -0.015 63.052 63.200 -0.221 0.000 0.844 117 S HN 0.467 nan 8.310 nan 0.000 0.459 118 R N -0.138 120.154 120.500 -0.346 0.000 2.254 118 R HA 0.145 4.486 4.340 0.002 0.000 0.195 118 R C 0.018 175.837 176.300 -0.802 0.000 0.957 118 R CA 0.595 56.345 56.100 -0.583 0.000 1.024 118 R CB 0.187 30.062 30.300 -0.709 0.000 0.952 118 R HN 0.453 nan 8.270 nan 0.000 0.484 119 H N -0.248 118.742 119.070 -0.132 0.000 2.712 119 H HA 0.155 4.712 4.556 0.002 0.000 0.226 119 H C -2.034 173.291 175.328 -0.006 0.000 1.422 119 H CA -1.484 54.529 56.048 -0.059 0.000 1.270 119 H CB 1.112 30.852 29.762 -0.037 0.000 1.891 119 H HN 0.011 nan 8.280 nan 0.000 0.518 120 P HA -0.178 nan 4.420 nan 0.000 0.216 120 P C 1.788 179.142 177.300 0.090 0.000 1.154 120 P CA 1.656 64.740 63.100 -0.026 0.000 0.865 120 P CB -0.006 31.624 31.700 -0.117 0.000 0.789 121 G N -0.293 108.559 108.800 0.087 0.000 2.422 121 G HA2 -0.174 3.787 3.960 0.002 0.000 0.218 121 G HA3 -0.174 3.787 3.960 0.002 0.000 0.218 121 G C 1.231 176.215 174.900 0.140 0.000 1.140 121 G CA 0.646 45.804 45.100 0.096 0.000 0.775 121 G HN 0.229 nan 8.290 nan 0.000 0.545 122 D N -0.987 119.535 120.400 0.202 0.000 2.363 122 D HA 0.129 4.770 4.640 0.002 0.000 0.214 122 D C -0.465 176.040 176.300 0.341 0.000 1.093 122 D CA -0.220 53.930 54.000 0.251 0.000 0.837 122 D CB 0.418 41.377 40.800 0.265 0.000 0.948 122 D HN 0.224 nan 8.370 nan 0.000 0.507 123 F N 1.114 121.128 119.950 0.106 0.000 2.597 123 F HA 0.371 4.900 4.527 0.005 0.000 0.336 123 F C 0.791 176.672 175.800 0.135 0.000 1.432 123 F CA -0.780 57.293 58.000 0.121 0.000 1.120 123 F CB 0.501 39.587 39.000 0.144 0.000 1.253 123 F HN -0.252 nan 8.300 nan 0.000 0.546 124 G N 0.365 109.166 108.800 0.002 0.000 2.621 124 G HA2 0.370 4.331 3.960 0.002 0.000 0.271 124 G HA3 0.370 4.331 3.960 0.002 0.000 0.271 124 G C 1.086 175.874 174.900 -0.186 0.000 1.236 124 G CA -0.035 45.043 45.100 -0.037 0.000 0.958 124 G HN 0.507 nan 8.290 nan 0.000 0.512 125 A N -0.020 122.723 122.820 -0.127 0.000 1.917 125 A HA -0.172 4.149 4.320 0.002 0.000 0.219 125 A C 2.079 179.559 177.584 -0.174 0.000 1.182 125 A CA 2.502 54.448 52.037 -0.152 0.000 0.633 125 A CB -0.613 18.334 19.000 -0.089 0.000 0.819 125 A HN 0.742 nan 8.150 nan 0.000 0.448 126 D N 0.288 120.607 120.400 -0.135 0.000 2.117 126 D HA -0.039 4.602 4.640 0.002 0.000 0.197 126 D C 1.877 178.087 176.300 -0.150 0.000 0.987 126 D CA 1.585 55.515 54.000 -0.116 0.000 0.829 126 D CB -0.807 39.947 40.800 -0.076 0.000 0.961 126 D HN 0.412 nan 8.370 nan 0.000 0.460 127 A N 0.506 123.207 122.820 -0.199 0.000 1.929 127 A HA -0.186 4.135 4.320 0.002 0.000 0.216 127 A C 2.324 179.654 177.584 -0.422 0.000 1.176 127 A CA 1.629 53.539 52.037 -0.211 0.000 0.628 127 A CB -0.843 18.078 19.000 -0.131 0.000 0.816 127 A HN 0.342 nan 8.150 nan 0.000 0.444 128 Q N -0.449 118.907 119.800 -0.741 0.000 2.084 128 Q HA -0.131 4.211 4.340 0.002 0.000 0.202 128 Q C 2.015 177.878 176.000 -0.228 0.000 0.978 128 Q CA 1.690 57.072 55.803 -0.702 0.000 0.844 128 Q CB -0.503 27.890 28.738 -0.576 0.000 0.898 128 Q HN 0.576 nan 8.270 nan 0.000 0.426 129 G N 0.167 108.855 108.800 -0.187 0.000 2.418 129 G HA2 -0.229 3.733 3.960 0.002 0.000 0.217 129 G HA3 -0.229 3.733 3.960 0.002 0.000 0.217 129 G C 1.439 176.278 174.900 -0.100 0.000 1.158 129 G CA 0.825 45.858 45.100 -0.112 0.000 0.771 129 G HN 0.493 nan 8.290 nan 0.000 0.545 130 A N 0.212 122.964 122.820 -0.113 0.000 1.898 130 A HA 0.044 4.366 4.320 0.002 0.000 0.216 130 A C 2.311 179.835 177.584 -0.100 0.000 1.181 130 A CA 2.162 54.121 52.037 -0.130 0.000 0.620 130 A CB -0.352 18.580 19.000 -0.114 0.000 0.819 130 A HN 0.374 nan 8.150 nan 0.000 0.442 131 M N 0.427 120.029 119.600 0.003 0.000 2.117 131 M HA -0.124 4.358 4.480 0.002 0.000 0.262 131 M C 1.714 178.050 176.300 0.061 0.000 1.065 131 M CA 2.150 57.511 55.300 0.102 0.000 1.114 131 M CB -0.805 31.999 32.600 0.341 0.000 1.361 131 M HN 0.521 nan 8.290 nan 0.000 0.408 132 N N -0.151 118.575 118.700 0.044 0.000 2.084 132 N HA -0.169 4.573 4.740 0.002 0.000 0.190 132 N C 1.528 177.039 175.510 0.001 0.000 1.030 132 N CA 1.769 54.841 53.050 0.037 0.000 0.849 132 N CB -0.064 38.436 38.487 0.022 0.000 1.012 132 N HN 0.389 nan 8.380 nan 0.000 0.423 133 K N -0.217 120.153 120.400 -0.050 0.000 2.063 133 K HA -0.117 4.205 4.320 0.002 0.000 0.208 133 K C 2.030 178.577 176.600 -0.087 0.000 1.048 133 K CA 1.300 57.538 56.287 -0.082 0.000 0.928 133 K CB -0.285 32.126 32.500 -0.149 0.000 0.713 133 K HN 0.296 nan 8.250 nan 0.000 0.442 134 A N 1.412 124.153 122.820 -0.131 0.000 1.902 134 A HA -0.128 4.193 4.320 0.002 0.000 0.217 134 A C 2.122 179.744 177.584 0.063 0.000 1.181 134 A CA 1.232 53.215 52.037 -0.090 0.000 0.623 134 A CB -0.577 18.354 19.000 -0.114 0.000 0.818 134 A HN 0.162 nan 8.150 nan 0.000 0.443 135 L N -0.820 120.435 121.223 0.053 0.000 2.093 135 L HA -0.169 4.172 4.340 0.002 0.000 0.208 135 L C 2.578 179.549 176.870 0.169 0.000 1.085 135 L CA 1.359 56.265 54.840 0.110 0.000 0.755 135 L CB -0.574 41.533 42.059 0.080 0.000 0.904 135 L HN 0.478 nan 8.230 nan 0.000 0.435 136 E N 0.052 120.306 120.200 0.090 0.000 2.072 136 E HA -0.249 4.102 4.350 0.002 0.000 0.191 136 E C 2.111 178.751 176.600 0.066 0.000 0.985 136 E CA 1.038 57.473 56.400 0.058 0.000 0.801 136 E CB -0.120 29.593 29.700 0.022 0.000 0.750 136 E HN 0.250 nan 8.360 nan 0.000 0.452 137 L N 0.804 122.083 121.223 0.093 0.000 2.046 137 L HA -0.165 4.177 4.340 0.002 0.000 0.208 137 L C 2.121 179.087 176.870 0.160 0.000 1.077 137 L CA 1.537 56.455 54.840 0.131 0.000 0.747 137 L CB -0.656 41.514 42.059 0.185 0.000 0.896 137 L HN 0.072 nan 8.230 nan 0.000 0.432 138 F N 0.492 120.447 119.950 0.009 0.000 2.095 138 F HA -0.227 4.300 4.527 0.000 0.000 0.298 138 F C 2.560 178.294 175.800 -0.110 0.000 1.104 138 F CA 1.855 59.796 58.000 -0.099 0.000 1.232 138 F CB -0.367 38.573 39.000 -0.100 0.000 0.987 138 F HN 0.022 nan 8.300 nan 0.000 0.475 139 R N 0.358 120.763 120.500 -0.158 0.000 2.075 139 R HA -0.165 4.177 4.340 0.002 0.000 0.232 139 R C 2.417 178.564 176.300 -0.254 0.000 1.126 139 R CA 1.555 57.479 56.100 -0.293 0.000 0.963 139 R CB -0.491 29.746 30.300 -0.105 0.000 0.858 139 R HN 0.337 nan 8.270 nan 0.000 0.435 140 K N 0.870 121.192 120.400 -0.129 0.000 2.026 140 K HA -0.173 4.148 4.320 0.002 0.000 0.208 140 K C 1.256 177.795 176.600 -0.102 0.000 1.048 140 K CA 1.968 58.200 56.287 -0.091 0.000 0.929 140 K CB 0.031 32.514 32.500 -0.029 0.000 0.713 140 K HN -0.004 nan 8.250 nan 0.000 0.439 141 D N 0.761 121.105 120.400 -0.094 0.000 2.144 141 D HA -0.117 4.524 4.640 0.002 0.000 0.200 141 D C 1.911 178.122 176.300 -0.149 0.000 0.978 141 D CA 0.730 54.691 54.000 -0.066 0.000 0.833 141 D CB 0.002 40.835 40.800 0.054 0.000 0.961 141 D HN 0.213 nan 8.370 nan 0.000 0.470 142 I N 1.032 121.413 120.570 -0.316 0.000 2.252 142 I HA -0.179 3.992 4.170 0.002 0.000 0.245 142 I C 2.346 178.304 176.117 -0.264 0.000 1.102 142 I CA 0.677 61.769 61.300 -0.347 0.000 1.385 142 I CB -0.889 36.722 38.000 -0.647 0.000 1.064 142 I HN -0.100 nan 8.210 nan 0.000 0.414 143 A N 0.846 123.482 122.820 -0.307 0.000 1.972 143 A HA -0.123 4.199 4.320 0.002 0.000 0.219 143 A C 2.556 180.112 177.584 -0.045 0.000 1.169 143 A CA 1.802 53.698 52.037 -0.235 0.000 0.635 143 A CB -0.603 18.277 19.000 -0.200 0.000 0.810 143 A HN 0.426 nan 8.150 nan 0.000 0.446 144 A N -0.463 122.334 122.820 -0.038 0.000 1.898 144 A HA -0.104 4.218 4.320 0.002 0.000 0.216 144 A C 2.054 179.671 177.584 0.054 0.000 1.181 144 A CA 2.077 54.119 52.037 0.009 0.000 0.620 144 A CB -0.323 18.677 19.000 0.000 0.000 0.819 144 A HN 0.354 nan 8.150 nan 0.000 0.442 145 K N -1.021 119.420 120.400 0.069 0.000 2.057 145 K HA -0.041 4.280 4.320 0.002 0.000 0.206 145 K C 1.680 178.390 176.600 0.183 0.000 1.050 145 K CA 1.206 57.555 56.287 0.103 0.000 0.935 145 K CB -0.712 31.842 32.500 0.091 0.000 0.715 145 K HN 0.542 nan 8.250 nan 0.000 0.439 146 Y N 1.373 121.665 120.300 -0.012 0.000 2.128 146 Y HA -0.240 4.313 4.550 0.005 0.000 0.284 146 Y C 2.308 178.256 175.900 0.081 0.000 1.154 146 Y CA 1.591 59.715 58.100 0.040 0.000 1.149 146 Y CB -0.480 37.987 38.460 0.013 0.000 0.976 146 Y HN 0.071 nan 8.280 nan 0.000 0.505 147 K N 0.531 121.054 120.400 0.205 0.000 2.032 147 K HA -0.291 4.030 4.320 0.002 0.000 0.209 147 K C 2.185 178.830 176.600 0.074 0.000 1.048 147 K CA 1.962 58.315 56.287 0.110 0.000 0.927 147 K CB -0.289 32.250 32.500 0.065 0.000 0.712 147 K HN 0.449 nan 8.250 nan 0.000 0.441 148 E N 0.561 120.804 120.200 0.072 0.000 2.070 148 E HA -0.227 4.125 4.350 0.002 0.000 0.197 148 E C 1.910 178.538 176.600 0.048 0.000 1.004 148 E CA 1.539 57.967 56.400 0.048 0.000 0.805 148 E CB -0.133 29.594 29.700 0.045 0.000 0.744 148 E HN 0.406 nan 8.360 nan 0.000 0.451 149 L N -0.777 120.497 121.223 0.084 0.000 2.395 149 L HA 0.115 4.456 4.340 0.002 0.000 0.218 149 L C 1.509 178.410 176.870 0.051 0.000 1.130 149 L CA 0.588 55.493 54.840 0.108 0.000 0.826 149 L CB 0.119 42.289 42.059 0.185 0.000 0.941 149 L HN 0.525 nan 8.230 nan 0.000 0.451 150 G N -1.397 107.409 108.800 0.012 0.000 2.135 150 G HA2 -0.294 3.667 3.960 0.002 0.000 0.183 150 G HA3 -0.294 3.667 3.960 0.002 0.000 0.183 150 G C 0.116 174.834 174.900 -0.303 0.000 1.004 150 G CA -0.248 44.759 45.100 -0.155 0.000 0.677 150 G HN 0.331 nan 8.290 nan 0.000 0.512 151 Y N -0.536 119.737 120.300 -0.046 0.000 2.500 151 Y HA 0.391 4.942 4.550 0.002 0.000 0.246 151 Y C 1.492 177.449 175.900 0.094 0.000 1.146 151 Y CA -0.103 57.970 58.100 -0.044 0.000 1.230 151 Y CB 0.600 38.915 38.460 -0.241 0.000 1.214 151 Y HN 0.294 nan 8.280 nan 0.000 0.526 152 Q N 1.979 121.917 119.800 0.230 0.000 2.586 152 Q HA 0.319 4.661 4.340 0.002 0.000 0.312 152 Q C 0.385 176.458 176.000 0.121 0.000 1.165 152 Q CA 1.381 57.289 55.803 0.176 0.000 1.065 152 Q CB -0.709 28.080 28.738 0.084 0.000 1.054 152 Q HN 0.577 nan 8.270 nan 0.000 0.408 153 G N 0.000 108.887 108.800 0.146 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 153 G CA 0.000 45.146 45.100 0.077 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925