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 2qy7_1_B DATA FIRST_RESID 20 DATA SEQUENCE NYSEIESKVR EATNDDPWGP SGQLMGEIAK ATFMYEQFPE LMNMLWSRML DATA SEQUENCE KDNKKNWRRV YKSLLLLAYL IRNGSERVVT SAREHIYDLR SLENYHFVDE DATA SEQUENCE HGKDQGINIR QKVKELVEFA QDDDRLREER KKAKKN 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 20 N HA 0.000 nan 4.740 nan 0.000 0.220 20 N C 0.000 175.296 175.510 -0.357 0.000 1.280 20 N CA 0.000 52.879 53.050 -0.286 0.000 0.885 20 N CB 0.000 38.400 38.487 -0.145 0.000 1.341 21 Y N 0.114 120.405 120.300 -0.015 0.000 2.457 21 Y HA 0.475 5.026 4.550 0.002 0.000 0.333 21 Y C 1.401 177.290 175.900 -0.018 0.000 1.119 21 Y CA -0.899 57.190 58.100 -0.018 0.000 1.143 21 Y CB 1.439 39.884 38.460 -0.025 0.000 1.230 21 Y HN 0.463 nan 8.280 nan 0.000 0.469 22 S N 0.115 115.915 115.700 0.167 0.000 2.596 22 S HA -0.018 4.454 4.470 0.002 0.000 0.260 22 S C 1.172 175.808 174.600 0.060 0.000 1.336 22 S CA -0.150 58.098 58.200 0.080 0.000 0.993 22 S CB 1.047 64.281 63.200 0.056 0.000 0.923 22 S HN 0.931 nan 8.310 nan 0.000 0.567 23 E N -0.138 120.081 120.200 0.032 0.000 2.070 23 E HA -0.226 4.125 4.350 0.002 0.000 0.197 23 E C 1.730 178.331 176.600 0.001 0.000 1.004 23 E CA 1.526 57.937 56.400 0.017 0.000 0.805 23 E CB -0.229 29.477 29.700 0.010 0.000 0.744 23 E HN 0.695 nan 8.360 nan 0.000 0.451 24 I N 1.426 121.993 120.570 -0.005 0.000 2.353 24 I HA -0.182 3.989 4.170 0.002 0.000 0.248 24 I C 1.807 177.886 176.117 -0.063 0.000 1.119 24 I CA 1.442 62.725 61.300 -0.029 0.000 1.417 24 I CB -0.182 37.803 38.000 -0.025 0.000 1.078 24 I HN 0.146 nan 8.210 nan 0.000 0.421 25 E N -0.186 119.979 120.200 -0.058 0.000 2.085 25 E HA -0.198 4.153 4.350 0.002 0.000 0.194 25 E C 2.244 178.758 176.600 -0.143 0.000 0.994 25 E CA 1.604 57.926 56.400 -0.130 0.000 0.801 25 E CB -0.177 29.452 29.700 -0.118 0.000 0.743 25 E HN 0.462 nan 8.360 nan 0.000 0.453 26 S N 0.935 116.606 115.700 -0.048 0.000 2.368 26 S HA -0.165 4.306 4.470 0.002 0.000 0.225 26 S C 1.766 176.328 174.600 -0.063 0.000 1.030 26 S CA 1.144 59.326 58.200 -0.030 0.000 0.999 26 S CB -0.111 63.101 63.200 0.019 0.000 0.844 26 S HN 0.201 nan 8.310 nan 0.000 0.459 27 K N 0.757 121.120 120.400 -0.062 0.000 2.026 27 K HA -0.052 4.269 4.320 0.002 0.000 0.208 27 K C 2.074 178.610 176.600 -0.106 0.000 1.048 27 K CA 1.318 57.562 56.287 -0.072 0.000 0.929 27 K CB -0.475 31.991 32.500 -0.058 0.000 0.713 27 K HN 0.172 nan 8.250 nan 0.000 0.439 28 V N 1.444 121.279 119.914 -0.131 0.000 2.343 28 V HA -0.251 3.870 4.120 0.002 0.000 0.247 28 V C 2.250 178.238 176.094 -0.177 0.000 1.051 28 V CA 1.686 63.885 62.300 -0.168 0.000 1.036 28 V CB -0.536 31.168 31.823 -0.199 0.000 0.654 28 V HN 0.271 nan 8.190 nan 0.000 0.451 29 R N -0.144 120.249 120.500 -0.179 0.000 2.081 29 R HA -0.214 4.127 4.340 0.002 0.000 0.235 29 R C 2.438 178.654 176.300 -0.140 0.000 1.131 29 R CA 1.874 57.872 56.100 -0.171 0.000 0.960 29 R CB -0.352 29.846 30.300 -0.170 0.000 0.856 29 R HN 0.680 nan 8.270 nan 0.000 0.436 30 E N 0.628 120.758 120.200 -0.116 0.000 2.058 30 E HA -0.218 4.133 4.350 0.002 0.000 0.194 30 E C 1.774 178.295 176.600 -0.131 0.000 0.997 30 E CA 1.428 57.765 56.400 -0.106 0.000 0.801 30 E CB -0.100 29.556 29.700 -0.073 0.000 0.746 30 E HN 0.387 nan 8.360 nan 0.000 0.450 31 A N 0.063 122.801 122.820 -0.136 0.000 2.178 31 A HA -0.106 4.216 4.320 0.002 0.000 0.218 31 A C 1.893 179.371 177.584 -0.177 0.000 1.157 31 A CA 1.721 53.666 52.037 -0.153 0.000 0.689 31 A CB -0.431 18.474 19.000 -0.158 0.000 0.787 31 A HN 0.434 nan 8.150 nan 0.000 0.465 32 T N -2.018 112.426 114.554 -0.183 0.000 3.252 32 T HA 0.212 4.563 4.350 0.002 0.000 0.286 32 T C 0.225 174.801 174.700 -0.206 0.000 1.013 32 T CA -0.214 61.769 62.100 -0.196 0.000 0.914 32 T CB -0.720 68.035 68.868 -0.189 0.000 1.131 32 T HN 0.505 nan 8.240 nan 0.000 0.529 33 N N 0.969 119.539 118.700 -0.216 0.000 2.374 33 N HA 0.171 4.913 4.740 0.002 0.000 0.284 33 N C 0.259 175.596 175.510 -0.289 0.000 1.280 33 N CA -0.463 52.452 53.050 -0.224 0.000 0.963 33 N CB 0.166 38.533 38.487 -0.199 0.000 1.141 33 N HN -0.168 nan 8.380 nan 0.000 0.565 34 D N -1.400 118.831 120.400 -0.282 0.000 2.347 34 D HA 0.016 4.657 4.640 0.002 0.000 0.213 34 D C -0.630 175.420 176.300 -0.417 0.000 0.985 34 D CA 0.392 54.200 54.000 -0.320 0.000 0.879 34 D CB -0.402 40.257 40.800 -0.235 0.000 0.919 34 D HN 0.497 nan 8.370 nan 0.000 0.526 35 D N 1.497 121.565 120.400 -0.554 0.000 2.533 35 D HA -0.040 4.602 4.640 0.002 0.000 0.236 35 D C -1.740 174.025 176.300 -0.891 0.000 1.137 35 D CA -0.815 52.586 54.000 -0.998 0.000 0.867 35 D CB 0.756 40.609 40.800 -1.578 0.000 1.170 35 D HN 0.073 nan 8.370 nan 0.000 0.474 36 P HA 0.080 nan 4.420 nan 0.000 0.269 36 P C -0.826 176.503 177.300 0.048 0.000 1.461 36 P CA 0.093 63.072 63.100 -0.203 0.000 0.809 36 P CB -0.496 31.225 31.700 0.036 0.000 1.503 37 W N -3.046 118.237 121.300 -0.029 0.000 3.042 37 W HA 0.691 5.352 4.660 0.002 0.000 0.342 37 W C 0.227 176.728 176.519 -0.030 0.000 1.240 37 W CA -0.361 56.976 57.345 -0.013 0.000 1.166 37 W CB 0.201 29.654 29.460 -0.012 0.000 1.469 37 W HN 0.168 nan 8.180 nan 0.000 0.579 38 G N 0.977 109.921 108.800 0.240 0.000 2.698 38 G HA2 -0.069 3.892 3.960 0.002 0.000 0.233 38 G HA3 -0.069 3.892 3.960 0.002 0.000 0.233 38 G C -2.440 172.448 174.900 -0.020 0.000 1.352 38 G CA -0.527 44.636 45.100 0.106 0.000 0.879 38 G HN 0.727 nan 8.290 nan 0.000 0.567 39 P HA 0.419 nan 4.420 nan 0.000 0.275 39 P C 0.455 177.719 177.300 -0.060 0.000 1.228 39 P CA 0.421 63.475 63.100 -0.076 0.000 0.786 39 P CB 1.165 32.780 31.700 -0.141 0.000 0.927 40 S N 0.643 116.323 115.700 -0.034 0.000 2.593 40 S HA 0.232 4.703 4.470 0.002 0.000 0.269 40 S C 1.848 176.367 174.600 -0.136 0.000 1.334 40 S CA 0.056 58.230 58.200 -0.042 0.000 1.015 40 S CB 0.194 63.389 63.200 -0.008 0.000 0.912 40 S HN 0.610 nan 8.310 nan 0.000 0.541 41 G N 0.976 109.706 108.800 -0.117 0.000 2.469 41 G HA2 -0.240 3.722 3.960 0.002 0.000 0.220 41 G HA3 -0.240 3.722 3.960 0.002 0.000 0.220 41 G C 1.253 176.056 174.900 -0.163 0.000 1.136 41 G CA 1.073 46.072 45.100 -0.168 0.000 0.759 41 G HN 0.733 nan 8.290 nan 0.000 0.562 42 Q N -0.626 119.124 119.800 -0.084 0.000 2.050 42 Q HA -0.009 4.332 4.340 0.002 0.000 0.202 42 Q C 2.454 178.407 176.000 -0.079 0.000 0.980 42 Q CA 1.128 56.899 55.803 -0.053 0.000 0.840 42 Q CB -0.463 28.259 28.738 -0.026 0.000 0.898 42 Q HN 0.440 nan 8.270 nan 0.000 0.424 43 L N -0.355 120.807 121.223 -0.102 0.000 2.056 43 L HA -0.075 4.266 4.340 0.002 0.000 0.207 43 L C 1.877 178.644 176.870 -0.173 0.000 1.078 43 L CA 1.739 56.515 54.840 -0.108 0.000 0.749 43 L CB -0.380 41.624 42.059 -0.092 0.000 0.901 43 L HN 0.292 nan 8.230 nan 0.000 0.433 44 M N -1.031 118.377 119.600 -0.320 0.000 2.117 44 M HA -0.108 4.373 4.480 0.002 0.000 0.262 44 M C 2.167 178.246 176.300 -0.368 0.000 1.065 44 M CA 1.675 56.658 55.300 -0.527 0.000 1.114 44 M CB -1.094 30.832 32.600 -1.123 0.000 1.361 44 M HN 0.456 nan 8.290 nan 0.000 0.408 45 G N 0.119 108.761 108.800 -0.263 0.000 2.446 45 G HA2 -0.285 3.676 3.960 0.002 0.000 0.217 45 G HA3 -0.285 3.676 3.960 0.002 0.000 0.217 45 G C 1.250 176.203 174.900 0.089 0.000 1.168 45 G CA 1.432 46.588 45.100 0.094 0.000 0.771 45 G HN 0.437 nan 8.290 nan 0.000 0.551 46 E N 0.754 120.963 120.200 0.015 0.000 2.070 46 E HA -0.165 4.186 4.350 0.002 0.000 0.197 46 E C 2.413 179.034 176.600 0.034 0.000 1.004 46 E CA 1.334 57.747 56.400 0.022 0.000 0.805 46 E CB -0.432 29.262 29.700 -0.010 0.000 0.744 46 E HN 0.543 nan 8.360 nan 0.000 0.451 47 I N 0.309 120.879 120.570 0.000 0.000 2.226 47 I HA -0.251 3.920 4.170 0.002 0.000 0.245 47 I C 2.454 178.609 176.117 0.063 0.000 1.100 47 I CA 0.974 62.275 61.300 0.001 0.000 1.374 47 I CB -0.508 37.457 38.000 -0.057 0.000 1.057 47 I HN 0.222 nan 8.210 nan 0.000 0.413 48 A N 0.934 123.832 122.820 0.131 0.000 1.908 48 A HA -0.250 4.071 4.320 0.002 0.000 0.218 48 A C 2.351 180.096 177.584 0.267 0.000 1.181 48 A CA 1.740 53.900 52.037 0.206 0.000 0.627 48 A CB -0.523 18.692 19.000 0.359 0.000 0.818 48 A HN 0.311 nan 8.150 nan 0.000 0.445 49 K N -0.582 119.976 120.400 0.263 0.000 2.063 49 K HA -0.156 4.166 4.320 0.002 0.000 0.208 49 K C 2.228 178.997 176.600 0.283 0.000 1.048 49 K CA 1.279 57.743 56.287 0.295 0.000 0.928 49 K CB -0.360 32.235 32.500 0.158 0.000 0.713 49 K HN 0.476 nan 8.250 nan 0.000 0.442 50 A N 1.244 124.165 122.820 0.167 0.000 2.067 50 A HA -0.125 4.196 4.320 0.002 0.000 0.219 50 A C 2.130 179.801 177.584 0.145 0.000 1.158 50 A CA 1.957 54.072 52.037 0.129 0.000 0.661 50 A CB -0.832 18.207 19.000 0.065 0.000 0.801 50 A HN 0.516 nan 8.150 nan 0.000 0.452 51 T N -3.622 110.997 114.554 0.109 0.000 3.007 51 T HA -0.051 4.300 4.350 0.002 0.000 0.270 51 T C 1.375 176.049 174.700 -0.045 0.000 1.107 51 T CA 1.165 63.322 62.100 0.096 0.000 1.118 51 T CB -0.597 68.242 68.868 -0.049 0.000 0.889 51 T HN 0.344 nan 8.240 nan 0.000 0.506 52 F N 1.197 121.215 119.950 0.113 0.000 2.512 52 F HA 0.429 4.957 4.527 0.001 0.000 0.296 52 F C 1.281 177.129 175.800 0.081 0.000 1.110 52 F CA -0.141 57.898 58.000 0.065 0.000 1.446 52 F CB -0.372 38.655 39.000 0.045 0.000 1.092 52 F HN 0.087 nan 8.300 nan 0.000 0.554 53 M N 0.996 120.738 119.600 0.237 0.000 2.266 53 M HA 0.044 4.525 4.480 0.002 0.000 0.340 53 M C 1.078 177.478 176.300 0.167 0.000 1.486 53 M CA -0.427 54.963 55.300 0.150 0.000 1.209 53 M CB 0.119 32.776 32.600 0.096 0.000 1.714 53 M HN 0.201 nan 8.290 nan 0.000 0.459 54 Y N 2.709 123.066 120.300 0.096 0.000 2.274 54 Y HA -0.139 4.413 4.550 0.002 0.000 0.290 54 Y C 1.275 177.243 175.900 0.113 0.000 1.145 54 Y CA 1.557 59.707 58.100 0.084 0.000 1.203 54 Y CB -0.394 38.091 38.460 0.041 0.000 0.984 54 Y HN 0.643 nan 8.280 nan 0.000 0.533 55 E N 0.005 120.138 120.200 -0.111 0.000 2.347 55 E HA -0.137 4.214 4.350 0.002 0.000 0.196 55 E C 1.886 178.527 176.600 0.068 0.000 1.008 55 E CA 0.918 57.292 56.400 -0.042 0.000 0.852 55 E CB -0.023 29.552 29.700 -0.208 0.000 0.783 55 E HN 0.728 nan 8.360 nan 0.000 0.505 56 Q N -0.645 119.209 119.800 0.091 0.000 2.373 56 Q HA -0.003 4.338 4.340 0.002 0.000 0.210 56 Q C 1.732 177.796 176.000 0.108 0.000 0.913 56 Q CA 0.052 55.903 55.803 0.080 0.000 0.911 56 Q CB 0.067 28.842 28.738 0.061 0.000 1.040 56 Q HN 0.220 nan 8.270 nan 0.000 0.521 57 F N 2.954 122.931 119.950 0.044 0.000 2.091 57 F HA -0.143 4.385 4.527 0.001 0.000 0.299 57 F C -1.037 174.781 175.800 0.030 0.000 1.103 57 F CA 1.443 59.459 58.000 0.027 0.000 1.228 57 F CB -0.953 38.068 39.000 0.036 0.000 0.984 57 F HN 0.017 nan 8.300 nan 0.000 0.477 58 P HA -0.184 nan 4.420 nan 0.000 0.215 58 P C 1.321 178.546 177.300 -0.125 0.000 1.157 58 P CA 2.169 65.237 63.100 -0.053 0.000 0.868 58 P CB -0.099 31.667 31.700 0.109 0.000 0.788 59 E N -0.712 119.448 120.200 -0.066 0.000 2.077 59 E HA -0.152 4.200 4.350 0.002 0.000 0.193 59 E C 2.006 178.522 176.600 -0.139 0.000 0.989 59 E CA 0.579 56.939 56.400 -0.066 0.000 0.800 59 E CB -0.682 29.006 29.700 -0.021 0.000 0.746 59 E HN 0.143 nan 8.360 nan 0.000 0.452 60 L N 0.373 121.487 121.223 -0.181 0.000 1.971 60 L HA -0.262 4.079 4.340 0.002 0.000 0.215 60 L C 2.304 178.972 176.870 -0.337 0.000 1.072 60 L CA 1.307 56.005 54.840 -0.235 0.000 0.758 60 L CB -0.086 41.841 42.059 -0.219 0.000 0.889 60 L HN 0.236 nan 8.230 nan 0.000 0.433 61 M N -0.461 118.846 119.600 -0.488 0.000 2.200 61 M HA -0.143 4.338 4.480 0.002 0.000 0.265 61 M C 2.011 178.148 176.300 -0.271 0.000 1.066 61 M CA 1.328 56.324 55.300 -0.507 0.000 1.127 61 M CB -1.494 30.715 32.600 -0.652 0.000 1.379 61 M HN 0.369 nan 8.290 nan 0.000 0.420 62 N N 0.211 118.833 118.700 -0.130 0.000 2.244 62 N HA -0.139 4.602 4.740 0.002 0.000 0.183 62 N C 1.610 177.085 175.510 -0.059 0.000 1.016 62 N CA 1.073 54.123 53.050 -0.001 0.000 0.866 62 N CB -0.360 38.132 38.487 0.007 0.000 0.980 62 N HN 0.237 nan 8.380 nan 0.000 0.430 63 M N 1.200 120.711 119.600 -0.149 0.000 2.132 63 M HA 0.004 4.486 4.480 0.002 0.000 0.263 63 M C 1.964 178.136 176.300 -0.214 0.000 1.065 63 M CA 1.037 56.220 55.300 -0.195 0.000 1.122 63 M CB -0.658 31.793 32.600 -0.248 0.000 1.365 63 M HN 0.153 nan 8.290 nan 0.000 0.411 64 L N -1.059 119.986 121.223 -0.296 0.000 1.990 64 L HA -0.250 4.091 4.340 0.002 0.000 0.213 64 L C 2.038 178.694 176.870 -0.356 0.000 1.072 64 L CA 1.983 56.585 54.840 -0.397 0.000 0.755 64 L CB -0.510 41.200 42.059 -0.582 0.000 0.889 64 L HN 0.468 nan 8.230 nan 0.000 0.432 65 W N -0.789 120.398 121.300 -0.188 0.000 2.358 65 W HA -0.206 4.455 4.660 0.002 0.000 0.303 65 W C 3.088 179.538 176.519 -0.115 0.000 1.208 65 W CA 1.074 58.316 57.345 -0.172 0.000 1.274 65 W CB -0.496 28.816 29.460 -0.247 0.000 1.138 65 W HN 0.200 nan 8.180 nan 0.000 0.515 66 S N 0.391 116.151 115.700 0.100 0.000 2.356 66 S HA -0.170 4.301 4.470 0.002 0.000 0.223 66 S C 2.055 176.655 174.600 0.001 0.000 1.032 66 S CA 1.141 59.366 58.200 0.041 0.000 1.005 66 S CB -0.229 62.967 63.200 -0.006 0.000 0.867 66 S HN 0.103 nan 8.310 nan 0.000 0.449 67 R N 0.299 120.762 120.500 -0.062 0.000 2.096 67 R HA -0.048 4.293 4.340 0.002 0.000 0.235 67 R C 2.450 178.716 176.300 -0.056 0.000 1.127 67 R CA 1.522 57.570 56.100 -0.085 0.000 0.968 67 R CB -0.616 29.596 30.300 -0.146 0.000 0.861 67 R HN 0.532 nan 8.270 nan 0.000 0.440 68 M N 0.127 119.702 119.600 -0.042 0.000 2.200 68 M HA -0.106 4.375 4.480 0.002 0.000 0.265 68 M C 1.488 177.827 176.300 0.064 0.000 1.066 68 M CA 1.645 56.941 55.300 -0.007 0.000 1.127 68 M CB 0.278 32.883 32.600 0.009 0.000 1.379 68 M HN 0.078 nan 8.290 nan 0.000 0.420 69 L N -1.216 120.071 121.223 0.107 0.000 2.685 69 L HA 0.179 4.520 4.340 0.002 0.000 0.235 69 L C 0.321 177.257 176.870 0.111 0.000 1.070 69 L CA -0.243 54.676 54.840 0.132 0.000 0.888 69 L CB 0.146 42.301 42.059 0.161 0.000 1.203 69 L HN -0.080 nan 8.230 nan 0.000 0.499 70 K N 1.658 122.110 120.400 0.086 0.000 2.276 70 K HA 0.114 4.435 4.320 0.002 0.000 0.283 70 K C -0.660 175.985 176.600 0.075 0.000 1.044 70 K CA -0.272 56.059 56.287 0.073 0.000 0.944 70 K CB 0.693 33.227 32.500 0.056 0.000 1.012 70 K HN 0.003 nan 8.250 nan 0.000 0.472 71 D N 1.995 122.444 120.400 0.081 0.000 2.810 71 D HA -0.208 4.433 4.640 0.002 0.000 0.224 71 D C 0.432 176.796 176.300 0.106 0.000 1.222 71 D CA 0.958 55.008 54.000 0.085 0.000 0.698 71 D CB -1.219 39.619 40.800 0.064 0.000 0.961 71 D HN 0.824 nan 8.370 nan 0.000 0.403 72 N N -1.083 117.709 118.700 0.153 0.000 2.204 72 N HA 0.053 4.794 4.740 0.002 0.000 0.219 72 N C 1.121 176.840 175.510 0.349 0.000 1.151 72 N CA -0.703 52.472 53.050 0.208 0.000 0.867 72 N CB 0.482 39.090 38.487 0.202 0.000 1.043 72 N HN 0.018 nan 8.380 nan 0.000 0.516 73 K N 0.689 121.250 120.400 0.268 0.000 2.296 73 K HA 0.060 4.381 4.320 0.002 0.000 0.200 73 K C 1.228 178.047 176.600 0.364 0.000 1.048 73 K CA 0.674 57.108 56.287 0.246 0.000 0.966 73 K CB 0.217 32.789 32.500 0.121 0.000 0.754 73 K HN 0.177 nan 8.250 nan 0.000 0.466 74 K N 0.095 120.697 120.400 0.337 0.000 2.367 74 K HA 0.098 4.419 4.320 0.002 0.000 0.195 74 K C 0.389 177.192 176.600 0.337 0.000 1.060 74 K CA 0.149 56.693 56.287 0.428 0.000 1.022 74 K CB 0.544 33.189 32.500 0.241 0.000 0.894 74 K HN 0.065 nan 8.250 nan 0.000 0.540 75 N N 2.031 120.835 118.700 0.173 0.000 3.194 75 N HA 0.023 4.765 4.740 0.002 0.000 0.271 75 N C 0.910 176.347 175.510 -0.121 0.000 1.308 75 N CA -0.193 52.824 53.050 -0.056 0.000 1.042 75 N CB 0.341 38.792 38.487 -0.059 0.000 1.310 75 N HN 0.300 nan 8.380 nan 0.000 0.502 76 W N 1.882 122.998 121.300 -0.307 0.000 2.374 76 W HA -0.083 4.579 4.660 0.003 0.000 0.288 76 W C 1.054 177.433 176.519 -0.232 0.000 1.218 76 W CA 0.267 57.431 57.345 -0.303 0.000 1.245 76 W CB -0.420 28.695 29.460 -0.576 0.000 1.126 76 W HN 0.254 nan 8.180 nan 0.000 0.545 77 R N 0.801 120.551 120.500 -1.250 0.000 2.081 77 R HA -0.149 4.192 4.340 0.002 0.000 0.235 77 R C 2.586 178.627 176.300 -0.432 0.000 1.131 77 R CA 1.884 57.325 56.100 -1.098 0.000 0.960 77 R CB -0.595 28.995 30.300 -1.183 0.000 0.856 77 R HN 0.217 nan 8.270 nan 0.000 0.436 78 R N 0.760 121.048 120.500 -0.354 0.000 2.073 78 R HA -0.122 4.219 4.340 0.002 0.000 0.234 78 R C 2.087 178.291 176.300 -0.160 0.000 1.134 78 R CA 1.580 57.546 56.100 -0.224 0.000 0.952 78 R CB -0.219 29.975 30.300 -0.177 0.000 0.850 78 R HN 0.035 nan 8.270 nan 0.000 0.433 79 V N 0.406 120.240 119.914 -0.134 0.000 2.295 79 V HA -0.260 3.861 4.120 0.002 0.000 0.246 79 V C 2.088 178.137 176.094 -0.075 0.000 1.049 79 V CA 1.924 64.149 62.300 -0.125 0.000 1.024 79 V CB -0.823 30.850 31.823 -0.250 0.000 0.648 79 V HN 0.388 nan 8.190 nan 0.000 0.447 80 Y N 1.279 121.493 120.300 -0.143 0.000 2.145 80 Y HA -0.241 4.311 4.550 0.002 0.000 0.286 80 Y C 2.507 178.352 175.900 -0.092 0.000 1.145 80 Y CA 1.898 59.960 58.100 -0.063 0.000 1.148 80 Y CB -0.274 38.230 38.460 0.073 0.000 0.981 80 Y HN 0.166 nan 8.280 nan 0.000 0.507 81 K N -0.311 119.996 120.400 -0.155 0.000 2.148 81 K HA -0.132 4.190 4.320 0.002 0.000 0.204 81 K C 2.367 178.822 176.600 -0.242 0.000 1.050 81 K CA 1.360 57.506 56.287 -0.235 0.000 0.942 81 K CB -0.261 32.126 32.500 -0.187 0.000 0.724 81 K HN 0.445 nan 8.250 nan 0.000 0.446 82 S N 1.162 116.733 115.700 -0.214 0.000 2.382 82 S HA -0.120 4.351 4.470 0.002 0.000 0.228 82 S C 1.996 176.455 174.600 -0.235 0.000 1.027 82 S CA 0.888 58.954 58.200 -0.224 0.000 0.991 82 S CB -0.494 62.588 63.200 -0.197 0.000 0.823 82 S HN 0.176 nan 8.310 nan 0.000 0.469 83 L N 0.778 121.867 121.223 -0.223 0.000 2.056 83 L HA 0.024 4.365 4.340 0.002 0.000 0.207 83 L C 2.703 179.442 176.870 -0.218 0.000 1.078 83 L CA 1.023 55.744 54.840 -0.198 0.000 0.749 83 L CB -0.673 41.289 42.059 -0.161 0.000 0.901 83 L HN 0.291 nan 8.230 nan 0.000 0.433 84 L N -0.608 120.422 121.223 -0.322 0.000 2.013 84 L HA -0.267 4.074 4.340 0.002 0.000 0.212 84 L C 2.620 179.405 176.870 -0.140 0.000 1.073 84 L CA 1.014 55.700 54.840 -0.256 0.000 0.753 84 L CB -0.611 41.252 42.059 -0.328 0.000 0.890 84 L HN 0.269 nan 8.230 nan 0.000 0.432 85 L N -0.161 120.960 121.223 -0.170 0.000 2.017 85 L HA -0.216 4.125 4.340 0.002 0.000 0.208 85 L C 2.346 179.165 176.870 -0.086 0.000 1.073 85 L CA 1.646 56.406 54.840 -0.134 0.000 0.745 85 L CB -0.615 41.332 42.059 -0.187 0.000 0.894 85 L HN 0.124 nan 8.230 nan 0.000 0.432 86 L N 0.018 121.148 121.223 -0.155 0.000 2.046 86 L HA -0.102 4.239 4.340 0.002 0.000 0.208 86 L C 2.533 179.386 176.870 -0.029 0.000 1.077 86 L CA 2.123 56.873 54.840 -0.150 0.000 0.747 86 L CB -1.227 40.689 42.059 -0.240 0.000 0.896 86 L HN 0.311 nan 8.230 nan 0.000 0.432 87 A N -1.259 121.557 122.820 -0.006 0.000 1.892 87 A HA -0.333 3.988 4.320 0.002 0.000 0.218 87 A C 2.352 179.990 177.584 0.091 0.000 1.188 87 A CA 2.128 54.198 52.037 0.055 0.000 0.631 87 A CB -1.348 17.658 19.000 0.010 0.000 0.822 87 A HN 0.655 nan 8.150 nan 0.000 0.447 88 Y N 0.329 120.607 120.300 -0.036 0.000 2.181 88 Y HA -0.140 4.411 4.550 0.002 0.000 0.288 88 Y C 2.041 177.942 175.900 0.002 0.000 1.146 88 Y CA 1.862 59.952 58.100 -0.017 0.000 1.164 88 Y CB -0.169 38.269 38.460 -0.038 0.000 0.982 88 Y HN 0.220 nan 8.280 nan 0.000 0.515 89 L N -0.343 120.987 121.223 0.178 0.000 2.093 89 L HA -0.237 4.104 4.340 0.002 0.000 0.208 89 L C 2.349 179.229 176.870 0.017 0.000 1.085 89 L CA 1.203 56.097 54.840 0.090 0.000 0.755 89 L CB -0.527 41.550 42.059 0.030 0.000 0.904 89 L HN 0.318 nan 8.230 nan 0.000 0.435 90 I N -0.401 120.189 120.570 0.034 0.000 2.361 90 I HA -0.273 3.898 4.170 0.002 0.000 0.251 90 I C 2.638 178.786 176.117 0.052 0.000 1.133 90 I CA 1.277 62.602 61.300 0.040 0.000 1.413 90 I CB -0.176 37.874 38.000 0.083 0.000 1.073 90 I HN 0.283 nan 8.210 nan 0.000 0.424 91 R N 0.121 120.651 120.500 0.050 0.000 2.112 91 R HA 0.043 4.384 4.340 0.002 0.000 0.216 91 R C 1.513 177.777 176.300 -0.059 0.000 1.080 91 R CA 0.846 56.963 56.100 0.027 0.000 0.996 91 R CB 0.028 30.312 30.300 -0.027 0.000 0.902 91 R HN 0.381 nan 8.270 nan 0.000 0.449 92 N N -0.473 118.138 118.700 -0.148 0.000 2.257 92 N HA 0.065 4.806 4.740 0.002 0.000 0.200 92 N C 0.659 176.213 175.510 0.073 0.000 1.163 92 N CA 0.289 53.269 53.050 -0.117 0.000 0.891 92 N CB 1.083 39.318 38.487 -0.421 0.000 1.067 92 N HN 0.077 nan 8.380 nan 0.000 0.497 93 G N 0.422 109.227 108.800 0.008 0.000 2.531 93 G HA2 0.216 4.178 3.960 0.002 0.000 0.281 93 G HA3 0.216 4.178 3.960 0.002 0.000 0.281 93 G C -0.128 174.525 174.900 -0.412 0.000 1.382 93 G CA -0.217 44.803 45.100 -0.134 0.000 1.045 93 G HN 0.065 nan 8.290 nan 0.000 0.533 94 S N -1.039 114.103 115.700 -0.930 0.000 2.558 94 S HA -0.007 4.465 4.470 0.002 0.000 0.287 94 S C 1.525 175.944 174.600 -0.302 0.000 1.321 94 S CA -0.060 57.652 58.200 -0.814 0.000 1.048 94 S CB 0.561 63.297 63.200 -0.773 0.000 0.844 94 S HN 0.498 nan 8.310 nan 0.000 0.512 95 E N 3.359 123.453 120.200 -0.175 0.000 2.219 95 E HA -0.159 4.192 4.350 0.002 0.000 0.198 95 E C 2.021 178.530 176.600 -0.152 0.000 0.998 95 E CA 1.221 57.553 56.400 -0.112 0.000 0.818 95 E CB -0.142 29.516 29.700 -0.070 0.000 0.741 95 E HN 0.644 nan 8.360 nan 0.000 0.477 96 R N -0.195 120.126 120.500 -0.300 0.000 2.152 96 R HA -0.074 4.268 4.340 0.002 0.000 0.232 96 R C 2.398 178.666 176.300 -0.055 0.000 1.117 96 R CA 0.925 56.782 56.100 -0.406 0.000 0.981 96 R CB -0.233 29.379 30.300 -1.147 0.000 0.870 96 R HN 0.035 nan 8.270 nan 0.000 0.451 97 V N 0.512 120.458 119.914 0.053 0.000 2.287 97 V HA -0.243 3.879 4.120 0.002 0.000 0.248 97 V C 2.349 178.524 176.094 0.134 0.000 1.053 97 V CA 1.740 64.167 62.300 0.212 0.000 1.027 97 V CB -0.436 31.446 31.823 0.099 0.000 0.646 97 V HN 0.111 nan 8.190 nan 0.000 0.447 98 V N 0.209 120.145 119.914 0.036 0.000 2.287 98 V HA -0.310 3.811 4.120 0.002 0.000 0.248 98 V C 2.583 178.707 176.094 0.051 0.000 1.053 98 V CA 2.745 65.050 62.300 0.007 0.000 1.027 98 V CB -1.301 30.490 31.823 -0.054 0.000 0.646 98 V HN 0.641 nan 8.190 nan 0.000 0.447 99 T N -0.808 113.777 114.554 0.052 0.000 2.746 99 T HA -0.224 4.127 4.350 0.002 0.000 0.267 99 T C 2.125 176.919 174.700 0.157 0.000 1.039 99 T CA 1.853 63.993 62.100 0.066 0.000 1.142 99 T CB -0.363 68.524 68.868 0.033 0.000 0.866 99 T HN 0.482 nan 8.240 nan 0.000 0.444 100 S N 0.887 116.757 115.700 0.283 0.000 2.356 100 S HA -0.074 4.397 4.470 0.002 0.000 0.223 100 S C 2.449 177.372 174.600 0.538 0.000 1.032 100 S CA 1.284 59.766 58.200 0.470 0.000 1.005 100 S CB -0.625 62.926 63.200 0.584 0.000 0.867 100 S HN 0.533 nan 8.310 nan 0.000 0.449 101 A N 1.847 124.932 122.820 0.442 0.000 1.883 101 A HA -0.142 4.179 4.320 0.002 0.000 0.217 101 A C 2.260 179.961 177.584 0.194 0.000 1.186 101 A CA 1.601 53.882 52.037 0.407 0.000 0.624 101 A CB -0.634 18.505 19.000 0.233 0.000 0.822 101 A HN 0.614 nan 8.150 nan 0.000 0.444 102 R N -0.567 119.991 120.500 0.097 0.000 2.075 102 R HA -0.089 4.252 4.340 0.002 0.000 0.232 102 R C 2.031 178.304 176.300 -0.044 0.000 1.126 102 R CA 1.394 57.492 56.100 -0.004 0.000 0.963 102 R CB -0.342 29.948 30.300 -0.017 0.000 0.858 102 R HN 0.666 nan 8.270 nan 0.000 0.435 103 E N -0.224 119.959 120.200 -0.028 0.000 2.265 103 E HA -0.135 4.217 4.350 0.002 0.000 0.196 103 E C 0.727 177.076 176.600 -0.418 0.000 0.996 103 E CA 0.781 57.072 56.400 -0.181 0.000 0.832 103 E CB 0.093 29.680 29.700 -0.189 0.000 0.756 103 E HN 0.534 nan 8.360 nan 0.000 0.491 104 H N -0.734 118.206 119.070 -0.218 0.000 2.486 104 H HA 0.098 4.656 4.556 0.002 0.000 0.284 104 H C 1.405 176.565 175.328 -0.281 0.000 1.103 104 H CA -0.213 55.590 56.048 -0.409 0.000 1.089 104 H CB 0.480 29.595 29.762 -1.079 0.000 1.603 104 H HN 0.102 nan 8.280 nan 0.000 0.557 105 I N 0.437 120.915 120.570 -0.153 0.000 2.264 105 I HA -0.293 3.879 4.170 0.002 0.000 0.248 105 I C 1.500 177.434 176.117 -0.305 0.000 1.111 105 I CA 1.645 62.798 61.300 -0.244 0.000 1.382 105 I CB -0.155 37.608 38.000 -0.394 0.000 1.060 105 I HN 0.160 nan 8.210 nan 0.000 0.418 106 Y N -0.110 120.175 120.300 -0.024 0.000 2.420 106 Y HA -0.113 4.439 4.550 0.002 0.000 0.292 106 Y C 2.237 178.135 175.900 -0.003 0.000 1.119 106 Y CA 0.662 58.755 58.100 -0.010 0.000 1.229 106 Y CB -0.445 38.000 38.460 -0.025 0.000 1.026 106 Y HN 0.164 nan 8.280 nan 0.000 0.554 107 D N 0.422 120.866 120.400 0.073 0.000 2.117 107 D HA -0.170 4.471 4.640 0.002 0.000 0.197 107 D C 2.154 178.510 176.300 0.092 0.000 0.987 107 D CA 1.154 55.180 54.000 0.043 0.000 0.829 107 D CB -0.364 40.390 40.800 -0.075 0.000 0.961 107 D HN 0.320 nan 8.370 nan 0.000 0.460 108 L N 0.447 121.727 121.223 0.094 0.000 2.046 108 L HA -0.118 4.224 4.340 0.002 0.000 0.208 108 L C 2.551 179.491 176.870 0.118 0.000 1.077 108 L CA 1.082 56.012 54.840 0.151 0.000 0.747 108 L CB -0.165 41.989 42.059 0.157 0.000 0.896 108 L HN -0.042 nan 8.230 nan 0.000 0.432 109 R N -0.352 120.202 120.500 0.091 0.000 2.189 109 R HA -0.111 4.230 4.340 0.002 0.000 0.223 109 R C 2.399 178.779 176.300 0.132 0.000 1.092 109 R CA 1.345 57.509 56.100 0.107 0.000 0.989 109 R CB -0.359 30.010 30.300 0.115 0.000 0.876 109 R HN 0.460 nan 8.270 nan 0.000 0.457 110 S N 0.653 116.436 115.700 0.139 0.000 2.500 110 S HA -0.053 4.418 4.470 0.002 0.000 0.239 110 S C 1.737 176.433 174.600 0.161 0.000 0.989 110 S CA 0.772 59.054 58.200 0.137 0.000 0.951 110 S CB -0.170 63.106 63.200 0.127 0.000 0.759 110 S HN 0.279 nan 8.310 nan 0.000 0.523 111 L N 0.527 121.851 121.223 0.169 0.000 2.592 111 L HA 0.273 4.614 4.340 0.002 0.000 0.227 111 L C 2.212 179.202 176.870 0.199 0.000 1.127 111 L CA 0.237 55.201 54.840 0.206 0.000 0.884 111 L CB -0.302 41.846 42.059 0.149 0.000 1.065 111 L HN 0.305 nan 8.230 nan 0.000 0.457 112 E N 0.594 120.888 120.200 0.156 0.000 2.333 112 E HA -0.111 4.240 4.350 0.002 0.000 0.198 112 E C 0.750 177.437 176.600 0.145 0.000 1.007 112 E CA 0.634 57.115 56.400 0.136 0.000 0.845 112 E CB 0.083 29.849 29.700 0.109 0.000 0.766 112 E HN 0.481 nan 8.360 nan 0.000 0.507 113 N N 0.048 118.846 118.700 0.164 0.000 2.338 113 N HA -0.005 4.736 4.740 0.002 0.000 0.251 113 N C -0.920 174.706 175.510 0.193 0.000 1.199 113 N CA -0.138 53.002 53.050 0.150 0.000 0.879 113 N CB 0.507 39.056 38.487 0.104 0.000 1.159 113 N HN 0.118 nan 8.380 nan 0.000 0.514 114 Y N 1.835 122.207 120.300 0.121 0.000 2.632 114 Y HA -0.057 4.494 4.550 0.002 0.000 0.329 114 Y C 0.113 176.115 175.900 0.170 0.000 1.174 114 Y CA 0.282 58.472 58.100 0.150 0.000 1.469 114 Y CB 0.091 38.638 38.460 0.145 0.000 1.242 114 Y HN 0.163 nan 8.280 nan 0.000 0.540 115 H N 6.747 125.610 119.070 -0.345 0.000 2.511 115 H HA 0.444 5.001 4.556 0.002 0.000 0.328 115 H C -1.960 173.253 175.328 -0.191 0.000 1.044 115 H CA -0.762 55.174 56.048 -0.188 0.000 1.212 115 H CB 0.567 30.233 29.762 -0.161 0.000 1.428 115 H HN 0.636 nan 8.280 nan 0.000 0.483 116 F N 5.308 124.923 119.950 -0.558 0.000 2.722 116 F HA 0.394 4.922 4.527 0.002 0.000 0.336 116 F C -1.860 173.661 175.800 -0.464 0.000 1.216 116 F CA -0.688 57.083 58.000 -0.382 0.000 1.065 116 F CB 1.245 40.208 39.000 -0.063 0.000 1.325 116 F HN 0.363 nan 8.300 nan 0.000 0.524 117 V N 4.977 124.571 119.914 -0.534 0.000 2.444 117 V HA 0.293 4.414 4.120 0.002 0.000 0.294 117 V C -0.593 175.319 176.094 -0.303 0.000 1.022 117 V CA -0.794 61.317 62.300 -0.315 0.000 0.850 117 V CB 1.516 33.180 31.823 -0.266 0.000 0.992 117 V HN 0.717 nan 8.190 nan 0.000 0.426 118 D N 3.745 124.084 120.400 -0.102 0.000 2.384 118 D HA 0.096 4.737 4.640 0.002 0.000 0.244 118 D C 0.174 176.372 176.300 -0.170 0.000 1.251 118 D CA -0.553 53.427 54.000 -0.034 0.000 0.961 118 D CB 0.588 41.411 40.800 0.038 0.000 1.116 118 D HN 0.383 nan 8.370 nan 0.000 0.484 119 E N 0.561 120.682 120.200 -0.131 0.000 2.465 119 E HA -0.072 4.279 4.350 0.002 0.000 0.260 119 E C 0.291 176.705 176.600 -0.310 0.000 0.980 119 E CA 0.563 56.899 56.400 -0.106 0.000 0.927 119 E CB -0.214 29.503 29.700 0.028 0.000 0.934 119 E HN 0.832 nan 8.360 nan 0.000 0.459 120 H N 1.229 120.304 119.070 0.008 0.000 2.882 120 H HA -0.234 4.324 4.556 0.002 0.000 0.314 120 H C 0.710 176.035 175.328 -0.005 0.000 1.270 120 H CA 0.807 56.858 56.048 0.004 0.000 1.165 120 H CB -1.999 27.770 29.762 0.012 0.000 1.436 120 H HN 0.858 nan 8.280 nan 0.000 0.431 121 G N -0.041 108.726 108.800 -0.055 0.000 2.253 121 G HA2 -0.359 3.602 3.960 0.002 0.000 0.251 121 G HA3 -0.359 3.602 3.960 0.002 0.000 0.251 121 G C 0.321 175.175 174.900 -0.076 0.000 0.998 121 G CA 0.600 45.676 45.100 -0.040 0.000 0.621 121 G HN 0.715 nan 8.290 nan 0.000 0.524 122 K N 1.323 121.650 120.400 -0.122 0.000 2.322 122 K HA 0.363 4.684 4.320 0.002 0.000 0.283 122 K C -0.515 175.987 176.600 -0.163 0.000 1.042 122 K CA -0.202 56.009 56.287 -0.125 0.000 0.958 122 K CB 0.654 33.077 32.500 -0.128 0.000 0.984 122 K HN 0.146 nan 8.250 nan 0.000 0.473 123 D N 3.606 123.909 120.400 -0.163 0.000 2.402 123 D HA 0.005 4.646 4.640 0.002 0.000 0.235 123 D C 0.366 176.499 176.300 -0.278 0.000 1.226 123 D CA 0.146 54.029 54.000 -0.194 0.000 0.918 123 D CB 0.826 41.539 40.800 -0.145 0.000 1.043 123 D HN 0.404 nan 8.370 nan 0.000 0.506 124 Q N 2.319 121.890 119.800 -0.383 0.000 2.269 124 Q HA 0.039 4.380 4.340 0.002 0.000 0.201 124 Q C 1.936 177.614 176.000 -0.537 0.000 0.946 124 Q CA 0.655 55.979 55.803 -0.799 0.000 0.877 124 Q CB -0.045 27.707 28.738 -1.642 0.000 0.963 124 Q HN 0.602 nan 8.270 nan 0.000 0.472 125 G N 1.837 110.537 108.800 -0.167 0.000 2.450 125 G HA2 -0.252 3.710 3.960 0.002 0.000 0.220 125 G HA3 -0.252 3.710 3.960 0.002 0.000 0.220 125 G C 1.487 176.414 174.900 0.045 0.000 1.130 125 G CA 0.442 45.609 45.100 0.113 0.000 0.760 125 G HN 0.360 nan 8.290 nan 0.000 0.557 126 I N 0.712 121.243 120.570 -0.065 0.000 2.335 126 I HA -0.201 3.970 4.170 0.002 0.000 0.251 126 I C 2.230 178.327 176.117 -0.033 0.000 1.129 126 I CA 1.054 62.332 61.300 -0.037 0.000 1.402 126 I CB -0.078 37.884 38.000 -0.063 0.000 1.069 126 I HN 0.102 nan 8.210 nan 0.000 0.424 127 N N 1.032 119.659 118.700 -0.122 0.000 2.120 127 N HA -0.173 4.568 4.740 0.002 0.000 0.188 127 N C 1.813 177.388 175.510 0.108 0.000 1.024 127 N CA 1.445 54.432 53.050 -0.104 0.000 0.852 127 N CB -0.197 38.007 38.487 -0.471 0.000 1.003 127 N HN 0.359 nan 8.380 nan 0.000 0.424 128 I N 1.647 122.274 120.570 0.095 0.000 2.163 128 I HA -0.165 4.006 4.170 0.002 0.000 0.240 128 I C 2.271 178.460 176.117 0.120 0.000 1.081 128 I CA 1.037 62.417 61.300 0.133 0.000 1.353 128 I CB -0.895 37.075 38.000 -0.051 0.000 1.054 128 I HN 0.124 nan 8.210 nan 0.000 0.407 129 R N 0.544 121.118 120.500 0.123 0.000 2.081 129 R HA -0.172 4.169 4.340 0.002 0.000 0.235 129 R C 2.264 178.621 176.300 0.095 0.000 1.131 129 R CA 1.227 57.399 56.100 0.119 0.000 0.960 129 R CB -0.359 30.011 30.300 0.117 0.000 0.856 129 R HN 0.534 nan 8.270 nan 0.000 0.436 130 Q N 0.557 120.409 119.800 0.085 0.000 2.046 130 Q HA -0.177 4.164 4.340 0.002 0.000 0.200 130 Q C 2.103 178.154 176.000 0.085 0.000 0.975 130 Q CA 1.382 57.230 55.803 0.075 0.000 0.836 130 Q CB -0.076 28.699 28.738 0.062 0.000 0.896 130 Q HN 0.026 nan 8.270 nan 0.000 0.428 131 K N 0.734 121.204 120.400 0.116 0.000 2.057 131 K HA -0.110 4.211 4.320 0.002 0.000 0.207 131 K C 1.822 178.463 176.600 0.067 0.000 1.049 131 K CA 0.928 57.272 56.287 0.095 0.000 0.931 131 K CB -0.610 31.960 32.500 0.116 0.000 0.714 131 K HN 0.078 nan 8.250 nan 0.000 0.440 132 V N 0.792 120.752 119.914 0.077 0.000 2.427 132 V HA -0.212 3.909 4.120 0.002 0.000 0.248 132 V C 1.743 177.884 176.094 0.079 0.000 1.051 132 V CA 1.825 64.170 62.300 0.075 0.000 1.048 132 V CB -0.259 31.614 31.823 0.084 0.000 0.666 132 V HN 0.368 nan 8.190 nan 0.000 0.456 133 K N -0.435 120.011 120.400 0.077 0.000 2.057 133 K HA -0.152 4.169 4.320 0.002 0.000 0.207 133 K C 2.109 178.751 176.600 0.070 0.000 1.049 133 K CA 1.645 57.974 56.287 0.070 0.000 0.931 133 K CB -0.194 32.345 32.500 0.066 0.000 0.714 133 K HN 0.453 nan 8.250 nan 0.000 0.440 134 E N 0.914 121.153 120.200 0.065 0.000 2.077 134 E HA -0.186 4.165 4.350 0.002 0.000 0.193 134 E C 2.038 178.700 176.600 0.103 0.000 0.989 134 E CA 0.805 57.242 56.400 0.062 0.000 0.800 134 E CB -0.275 29.444 29.700 0.031 0.000 0.746 134 E HN 0.131 nan 8.360 nan 0.000 0.452 135 L N 0.833 122.118 121.223 0.104 0.000 2.083 135 L HA -0.115 4.226 4.340 0.002 0.000 0.209 135 L C 2.300 179.261 176.870 0.152 0.000 1.083 135 L CA 1.185 56.115 54.840 0.150 0.000 0.752 135 L CB -0.548 41.573 42.059 0.103 0.000 0.899 135 L HN -0.097 nan 8.230 nan 0.000 0.433 136 V N -0.548 119.427 119.914 0.102 0.000 2.358 136 V HA -0.251 3.870 4.120 0.002 0.000 0.246 136 V C 2.449 178.579 176.094 0.061 0.000 1.047 136 V CA 1.722 64.059 62.300 0.061 0.000 1.035 136 V CB -0.442 31.405 31.823 0.040 0.000 0.658 136 V HN 0.470 nan 8.190 nan 0.000 0.452 137 E N -0.589 119.664 120.200 0.089 0.000 2.085 137 E HA -0.250 4.102 4.350 0.002 0.000 0.194 137 E C 2.059 178.750 176.600 0.152 0.000 0.994 137 E CA 1.664 58.122 56.400 0.097 0.000 0.801 137 E CB -0.237 29.519 29.700 0.094 0.000 0.743 137 E HN 0.561 nan 8.360 nan 0.000 0.453 138 F N 1.345 121.298 119.950 0.005 0.000 2.113 138 F HA -0.100 4.428 4.527 0.002 0.000 0.297 138 F C 2.193 177.995 175.800 0.002 0.000 1.103 138 F CA 1.353 59.355 58.000 0.003 0.000 1.248 138 F CB -0.686 38.315 39.000 0.002 0.000 0.999 138 F HN -0.054 nan 8.300 nan 0.000 0.475 139 A N -0.330 122.443 122.820 -0.079 0.000 1.972 139 A HA -0.208 4.113 4.320 0.002 0.000 0.219 139 A C 2.066 179.567 177.584 -0.138 0.000 1.169 139 A CA 1.690 53.621 52.037 -0.178 0.000 0.635 139 A CB -0.745 18.223 19.000 -0.053 0.000 0.810 139 A HN 0.624 nan 8.150 nan 0.000 0.446 140 Q N -0.876 118.881 119.800 -0.072 0.000 2.425 140 Q HA -0.014 4.327 4.340 0.002 0.000 0.204 140 Q C -0.251 175.721 176.000 -0.046 0.000 0.933 140 Q CA 0.218 55.987 55.803 -0.057 0.000 0.939 140 Q CB 0.233 28.949 28.738 -0.036 0.000 1.044 140 Q HN 0.488 nan 8.270 nan 0.000 0.513 141 D N 0.919 121.288 120.400 -0.051 0.000 2.500 141 D HA 0.003 4.644 4.640 0.002 0.000 0.219 141 D C 0.104 176.363 176.300 -0.068 0.000 1.137 141 D CA -0.064 53.923 54.000 -0.023 0.000 0.946 141 D CB 0.603 41.433 40.800 0.050 0.000 1.022 141 D HN -0.019 nan 8.370 nan 0.000 0.518 142 D N 2.185 122.549 120.400 -0.060 0.000 2.144 142 D HA -0.194 4.447 4.640 0.002 0.000 0.199 142 D C 1.204 177.474 176.300 -0.050 0.000 0.984 142 D CA 0.845 54.802 54.000 -0.071 0.000 0.834 142 D CB 0.405 41.176 40.800 -0.048 0.000 0.955 142 D HN 0.547 nan 8.370 nan 0.000 0.465 143 D N 0.043 120.431 120.400 -0.019 0.000 2.097 143 D HA -0.155 4.486 4.640 0.002 0.000 0.195 143 D C 2.220 178.532 176.300 0.019 0.000 0.989 143 D CA 1.016 55.016 54.000 0.001 0.000 0.827 143 D CB 0.045 40.851 40.800 0.011 0.000 0.966 143 D HN 0.008 nan 8.370 nan 0.000 0.456 144 R N -0.299 120.226 120.500 0.042 0.000 2.075 144 R HA -0.031 4.310 4.340 0.002 0.000 0.232 144 R C 2.547 178.928 176.300 0.136 0.000 1.126 144 R CA 0.743 56.914 56.100 0.119 0.000 0.963 144 R CB -0.419 30.001 30.300 0.200 0.000 0.858 144 R HN 0.284 nan 8.270 nan 0.000 0.435 145 L N 0.790 121.979 121.223 -0.057 0.000 2.013 145 L HA -0.255 4.086 4.340 0.002 0.000 0.212 145 L C 2.912 179.736 176.870 -0.076 0.000 1.073 145 L CA 1.550 56.225 54.840 -0.274 0.000 0.753 145 L CB -0.396 41.407 42.059 -0.427 0.000 0.890 145 L HN 0.291 nan 8.230 nan 0.000 0.432 146 R N -0.174 120.297 120.500 -0.049 0.000 2.083 146 R HA -0.262 4.080 4.340 0.002 0.000 0.237 146 R C 2.135 178.445 176.300 0.017 0.000 1.137 146 R CA 2.193 58.283 56.100 -0.017 0.000 0.951 146 R CB -0.166 30.125 30.300 -0.016 0.000 0.851 146 R HN 0.313 nan 8.270 nan 0.000 0.434 147 E N 0.379 120.601 120.200 0.037 0.000 2.072 147 E HA -0.124 4.227 4.350 0.002 0.000 0.190 147 E C 1.812 178.448 176.600 0.061 0.000 0.982 147 E CA 1.151 57.578 56.400 0.044 0.000 0.803 147 E CB 0.015 29.741 29.700 0.044 0.000 0.755 147 E HN 0.224 nan 8.360 nan 0.000 0.453 148 E N 0.435 120.701 120.200 0.110 0.000 2.077 148 E HA -0.157 4.195 4.350 0.002 0.000 0.193 148 E C 2.195 178.851 176.600 0.093 0.000 0.989 148 E CA 0.960 57.438 56.400 0.130 0.000 0.800 148 E CB -0.211 29.663 29.700 0.290 0.000 0.746 148 E HN 0.275 nan 8.360 nan 0.000 0.452 149 R N 0.608 121.158 120.500 0.085 0.000 2.092 149 R HA -0.064 4.277 4.340 0.002 0.000 0.231 149 R C 2.445 178.767 176.300 0.036 0.000 1.119 149 R CA 1.125 57.255 56.100 0.051 0.000 0.970 149 R CB -0.140 30.177 30.300 0.028 0.000 0.864 149 R HN 0.053 nan 8.270 nan 0.000 0.440 150 K N 1.389 121.808 120.400 0.031 0.000 2.002 150 K HA -0.168 4.154 4.320 0.002 0.000 0.209 150 K C 1.854 178.465 176.600 0.018 0.000 1.048 150 K CA 1.520 57.821 56.287 0.022 0.000 0.930 150 K CB 0.080 32.591 32.500 0.018 0.000 0.714 150 K HN 0.005 nan 8.250 nan 0.000 0.438 151 K N -0.018 120.394 120.400 0.020 0.000 2.063 151 K HA -0.164 4.157 4.320 0.002 0.000 0.208 151 K C 2.155 178.759 176.600 0.006 0.000 1.048 151 K CA 1.377 57.671 56.287 0.013 0.000 0.928 151 K CB -0.187 32.321 32.500 0.014 0.000 0.713 151 K HN 0.233 nan 8.250 nan 0.000 0.442 152 A N 1.691 124.515 122.820 0.007 0.000 1.902 152 A HA -0.181 4.140 4.320 0.002 0.000 0.217 152 A C 1.900 179.483 177.584 -0.001 0.000 1.181 152 A CA 1.461 53.493 52.037 -0.007 0.000 0.623 152 A CB -0.286 18.701 19.000 -0.021 0.000 0.818 152 A HN 0.193 nan 8.150 nan 0.000 0.443 153 K N -0.291 120.115 120.400 0.010 0.000 2.280 153 K HA -0.104 4.217 4.320 0.002 0.000 0.202 153 K C 1.844 178.442 176.600 -0.004 0.000 1.047 153 K CA 1.318 57.609 56.287 0.007 0.000 0.942 153 K CB -0.080 32.428 32.500 0.014 0.000 0.739 153 K HN 0.454 nan 8.250 nan 0.000 0.457 154 K N 0.211 120.611 120.400 -0.001 0.000 2.167 154 K HA -0.005 4.316 4.320 0.002 0.000 0.203 154 K C 0.944 177.541 176.600 -0.004 0.000 1.052 154 K CA 0.358 56.643 56.287 -0.003 0.000 0.956 154 K CB 0.060 32.559 32.500 -0.001 0.000 0.735 154 K HN 0.157 nan 8.250 nan 0.000 0.451 155 N N 0.000 118.698 118.700 -0.003 0.000 1.763 155 N HA 0.000 4.741 4.740 0.002 0.000 0.220 155 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 155 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 155 N HN 0.000 nan 8.380 nan 0.000 0.667