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 3b8p_1_E DATA FIRST_RESID 54 DATA SEQUENCE EKWTSTAIIT QPDAAQVATY TNALNVLYGG NAPKISEVQA NFISRFSSAF DATA SEQUENCE SALSEVLDNQ KEREKLTIEQ SVKGQALPLS VSYVSTTAEG AQRRLAEYIQ DATA SEQUENCE QVDEEVAKEL EVDLKDNITL QTKTLQESLE TQEVVAQEQK DLRIKQIEEX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXA DATA SEQUENCE YYQTKQTLLD IKNLKVTADT VHVYRYVXKP TLPVRRDSP 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 54 E HA 0.000 nan 4.350 nan 0.000 0.291 54 E C 0.000 176.545 176.600 -0.092 0.000 1.382 54 E CA 0.000 56.357 56.400 -0.071 0.000 0.976 54 E CB 0.000 29.743 29.700 0.072 0.000 0.812 55 K N 0.744 120.974 120.400 -0.282 0.000 2.206 55 K HA 0.667 4.986 4.320 -0.001 0.000 0.264 55 K C -1.358 175.034 176.600 -0.347 0.000 0.967 55 K CA -0.289 55.883 56.287 -0.191 0.000 0.844 55 K CB 0.581 32.993 32.500 -0.146 0.000 1.099 55 K HN 0.226 nan 8.250 nan 0.000 0.441 56 W N 1.220 122.490 121.300 -0.051 0.000 2.756 56 W HA 0.364 5.023 4.660 -0.001 0.000 0.333 56 W C -0.251 176.243 176.519 -0.041 0.000 1.025 56 W CA -0.561 56.766 57.345 -0.032 0.000 1.246 56 W CB 1.811 31.264 29.460 -0.011 0.000 1.358 56 W HN 0.537 nan 8.180 nan 0.000 0.444 57 T N 2.370 117.022 114.554 0.163 0.000 2.780 57 T HA 0.312 4.662 4.350 -0.001 0.000 0.294 57 T C 0.112 174.900 174.700 0.146 0.000 0.949 57 T CA 0.008 62.172 62.100 0.106 0.000 1.074 57 T CB 1.057 69.961 68.868 0.060 0.000 0.910 57 T HN 0.315 nan 8.240 nan 0.000 0.501 58 S N 2.542 118.339 115.700 0.161 0.000 2.608 58 S HA 0.670 5.140 4.470 -0.001 0.000 0.291 58 S C -0.489 174.202 174.600 0.152 0.000 1.146 58 S CA -0.547 57.749 58.200 0.159 0.000 1.043 58 S CB 0.891 64.203 63.200 0.187 0.000 1.037 58 S HN 0.650 nan 8.310 nan 0.000 0.520 59 T N 2.813 117.439 114.554 0.120 0.000 3.031 59 T HA 0.677 5.027 4.350 -0.001 0.000 0.305 59 T C -0.634 174.124 174.700 0.097 0.000 0.985 59 T CA -0.391 61.773 62.100 0.107 0.000 1.008 59 T CB 1.257 70.173 68.868 0.080 0.000 1.005 59 T HN 0.844 nan 8.240 nan 0.000 0.444 60 A N 3.534 126.425 122.820 0.118 0.000 2.299 60 A HA 0.947 5.266 4.320 -0.001 0.000 0.332 60 A C -0.615 177.032 177.584 0.105 0.000 1.131 60 A CA -0.783 51.338 52.037 0.140 0.000 0.844 60 A CB 0.748 19.908 19.000 0.267 0.000 1.251 60 A HN 0.833 nan 8.150 nan 0.000 0.486 61 I N 1.208 121.854 120.570 0.127 0.000 2.436 61 I HA 0.433 4.602 4.170 -0.001 0.000 0.289 61 I C -1.023 175.156 176.117 0.104 0.000 1.010 61 I CA -0.171 61.174 61.300 0.075 0.000 1.098 61 I CB 1.646 39.680 38.000 0.056 0.000 1.266 61 I HN 0.487 nan 8.210 nan 0.000 0.434 62 I N 4.463 125.034 120.570 0.001 0.000 2.608 62 I HA 0.425 4.594 4.170 -0.001 0.000 0.295 62 I C -0.093 175.977 176.117 -0.078 0.000 1.049 62 I CA -0.119 61.140 61.300 -0.068 0.000 1.063 62 I CB 2.649 40.487 38.000 -0.270 0.000 1.248 62 I HN 0.513 nan 8.210 nan 0.000 0.424 63 T N 3.561 118.077 114.554 -0.063 0.000 2.742 63 T HA 0.331 4.680 4.350 -0.001 0.000 0.282 63 T C -1.126 173.532 174.700 -0.071 0.000 1.025 63 T CA -0.582 61.483 62.100 -0.057 0.000 1.020 63 T CB 1.425 70.276 68.868 -0.028 0.000 1.317 63 T HN 0.649 nan 8.240 nan 0.000 0.538 64 Q N 1.724 121.496 119.800 -0.046 0.000 2.386 64 Q HA 0.247 4.587 4.340 -0.001 0.000 0.282 64 Q C -2.357 173.606 176.000 -0.062 0.000 1.050 64 Q CA -1.263 54.517 55.803 -0.037 0.000 0.918 64 Q CB -0.070 28.653 28.738 -0.025 0.000 1.266 64 Q HN 0.258 nan 8.270 nan 0.000 0.423 65 P HA 0.025 nan 4.420 nan 0.000 0.275 65 P C -1.139 176.097 177.300 -0.107 0.000 1.228 65 P CA -0.205 62.838 63.100 -0.095 0.000 0.786 65 P CB 0.559 32.220 31.700 -0.066 0.000 0.927 66 D N 1.032 121.373 120.400 -0.098 0.000 2.382 66 D HA 0.179 4.818 4.640 -0.001 0.000 0.240 66 D C 1.491 177.731 176.300 -0.099 0.000 1.146 66 D CA -0.506 53.442 54.000 -0.086 0.000 0.897 66 D CB 0.224 40.982 40.800 -0.069 0.000 1.197 66 D HN 0.324 nan 8.370 nan 0.000 0.432 67 A N 2.342 125.110 122.820 -0.087 0.000 1.940 67 A HA -0.229 4.090 4.320 -0.001 0.000 0.221 67 A C 2.232 179.768 177.584 -0.079 0.000 1.190 67 A CA 2.789 54.774 52.037 -0.087 0.000 0.647 67 A CB -1.463 17.500 19.000 -0.062 0.000 0.821 67 A HN 0.807 nan 8.150 nan 0.000 0.457 68 A N -1.197 121.584 122.820 -0.065 0.000 1.898 68 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 68 A C 2.031 179.581 177.584 -0.056 0.000 1.181 68 A CA 1.559 53.564 52.037 -0.053 0.000 0.620 68 A CB -0.537 18.433 19.000 -0.050 0.000 0.819 68 A HN 0.668 nan 8.150 nan 0.000 0.442 69 Q N -0.967 118.789 119.800 -0.073 0.000 2.500 69 Q HA 0.039 4.378 4.340 -0.001 0.000 0.213 69 Q C 1.078 177.055 176.000 -0.039 0.000 0.974 69 Q CA 0.771 56.538 55.803 -0.060 0.000 0.918 69 Q CB 0.082 28.776 28.738 -0.073 0.000 0.980 69 Q HN 0.451 nan 8.270 nan 0.000 0.505 70 V N -0.789 119.069 119.914 -0.093 0.000 3.477 70 V HA 0.116 4.235 4.120 -0.001 0.000 0.297 70 V C 1.590 177.658 176.094 -0.043 0.000 1.433 70 V CA 0.681 62.888 62.300 -0.156 0.000 1.052 70 V CB 0.343 31.923 31.823 -0.404 0.000 0.895 70 V HN 0.305 nan 8.190 nan 0.000 0.438 71 A N 1.675 124.483 122.820 -0.020 0.000 1.879 71 A HA -0.395 3.924 4.320 -0.001 0.000 0.222 71 A C 2.506 180.115 177.584 0.042 0.000 1.368 71 A CA 3.664 55.704 52.037 0.004 0.000 0.707 71 A CB -1.517 17.484 19.000 0.001 0.000 0.846 71 A HN 0.650 nan 8.150 nan 0.000 0.468 72 T N -3.475 111.119 114.554 0.068 0.000 2.570 72 T HA -0.332 4.017 4.350 -0.001 0.000 0.266 72 T C 1.820 176.582 174.700 0.105 0.000 1.071 72 T CA 2.021 64.168 62.100 0.079 0.000 1.172 72 T CB -0.933 67.988 68.868 0.088 0.000 0.864 72 T HN 0.463 nan 8.240 nan 0.000 0.421 73 Y N 2.911 123.252 120.300 0.067 0.000 2.193 73 Y HA -0.219 4.330 4.550 -0.001 0.000 0.285 73 Y C 2.912 178.852 175.900 0.066 0.000 1.166 73 Y CA 2.150 60.315 58.100 0.108 0.000 1.181 73 Y CB -0.590 38.007 38.460 0.228 0.000 0.976 73 Y HN 0.481 nan 8.280 nan 0.000 0.520 74 T N -1.292 113.374 114.554 0.187 0.000 2.812 74 T HA -0.139 4.210 4.350 -0.001 0.000 0.264 74 T C 1.602 176.343 174.700 0.069 0.000 1.042 74 T CA 1.206 63.370 62.100 0.107 0.000 1.140 74 T CB -0.361 68.524 68.868 0.028 0.000 0.870 74 T HN 0.306 nan 8.240 nan 0.000 0.445 75 N N 2.256 120.984 118.700 0.046 0.000 2.058 75 N HA 0.006 4.745 4.740 -0.001 0.000 0.191 75 N C 2.330 177.852 175.510 0.020 0.000 1.037 75 N CA 1.535 54.602 53.050 0.027 0.000 0.848 75 N CB -0.897 37.600 38.487 0.017 0.000 1.021 75 N HN 0.492 nan 8.380 nan 0.000 0.422 76 A N 1.534 124.351 122.820 -0.007 0.000 1.917 76 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 76 A C 2.403 179.987 177.584 -0.000 0.000 1.182 76 A CA 1.169 53.179 52.037 -0.045 0.000 0.633 76 A CB -0.936 17.978 19.000 -0.144 0.000 0.819 76 A HN 0.250 nan 8.150 nan 0.000 0.448 77 L N -0.229 121.017 121.223 0.038 0.000 2.191 77 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 77 L C 2.252 179.252 176.870 0.217 0.000 1.103 77 L CA 0.962 55.897 54.840 0.158 0.000 0.769 77 L CB -0.436 41.712 42.059 0.149 0.000 0.908 77 L HN 0.466 nan 8.230 nan 0.000 0.438 78 N N -0.689 118.083 118.700 0.120 0.000 2.173 78 N HA -0.115 4.625 4.740 -0.001 0.000 0.184 78 N C 1.910 177.469 175.510 0.081 0.000 1.025 78 N CA 1.033 54.145 53.050 0.105 0.000 0.852 78 N CB -0.212 38.310 38.487 0.059 0.000 0.998 78 N HN 0.089 nan 8.380 nan 0.000 0.427 79 V N 2.447 122.386 119.914 0.042 0.000 2.317 79 V HA -0.229 3.890 4.120 -0.001 0.000 0.251 79 V C 2.197 178.269 176.094 -0.037 0.000 1.065 79 V CA 1.607 63.907 62.300 0.000 0.000 1.049 79 V CB -0.452 31.363 31.823 -0.013 0.000 0.651 79 V HN 0.256 nan 8.190 nan 0.000 0.450 80 L N -2.775 118.414 121.223 -0.056 0.000 2.446 80 L HA 0.054 4.394 4.340 -0.001 0.000 0.219 80 L C 1.785 178.397 176.870 -0.429 0.000 1.116 80 L CA 0.955 55.629 54.840 -0.276 0.000 0.844 80 L CB -0.291 41.519 42.059 -0.416 0.000 0.970 80 L HN 0.330 nan 8.230 nan 0.000 0.457 81 Y N -0.694 119.610 120.300 0.006 0.000 2.476 81 Y HA 0.436 4.985 4.550 -0.001 0.000 0.261 81 Y C 1.834 177.742 175.900 0.013 0.000 1.077 81 Y CA 0.019 58.127 58.100 0.013 0.000 1.240 81 Y CB 0.201 38.672 38.460 0.020 0.000 1.317 81 Y HN 0.097 nan 8.280 nan 0.000 0.540 82 G N 1.328 110.210 108.800 0.137 0.000 2.634 82 G HA2 -0.423 3.537 3.960 -0.001 0.000 0.318 82 G HA3 -0.423 3.537 3.960 -0.001 0.000 0.318 82 G C 1.587 176.537 174.900 0.083 0.000 1.207 82 G CA 0.590 45.739 45.100 0.082 0.000 0.987 82 G HN 0.634 nan 8.290 nan 0.000 0.547 83 G N -0.089 108.751 108.800 0.066 0.000 2.534 83 G HA2 0.057 4.017 3.960 -0.001 0.000 0.217 83 G HA3 0.057 4.017 3.960 -0.001 0.000 0.217 83 G C 1.277 176.212 174.900 0.058 0.000 1.128 83 G CA 1.474 46.605 45.100 0.052 0.000 0.784 83 G HN 0.589 nan 8.290 nan 0.000 0.542 84 N N 0.302 119.055 118.700 0.088 0.000 2.270 84 N HA 0.331 5.071 4.740 -0.001 0.000 0.198 84 N C 0.736 176.271 175.510 0.043 0.000 1.117 84 N CA 0.058 53.154 53.050 0.076 0.000 0.845 84 N CB 0.492 39.041 38.487 0.103 0.000 0.980 84 N HN 0.293 nan 8.380 nan 0.000 0.486 85 A N 1.527 124.387 122.820 0.067 0.000 2.407 85 A HA 0.354 4.674 4.320 -0.001 0.000 0.248 85 A C -1.888 175.683 177.584 -0.022 0.000 1.082 85 A CA -0.900 51.142 52.037 0.009 0.000 0.785 85 A CB -0.195 18.856 19.000 0.085 0.000 1.020 85 A HN 0.083 nan 8.150 nan 0.000 0.489 86 P HA 0.115 nan 4.420 nan 0.000 0.269 86 P C -0.599 176.699 177.300 -0.003 0.000 1.215 86 P CA -0.062 63.022 63.100 -0.026 0.000 0.780 86 P CB 0.455 32.141 31.700 -0.023 0.000 0.898 87 K N 1.279 121.676 120.400 -0.005 0.000 2.336 87 K HA 0.035 4.354 4.320 -0.001 0.000 0.262 87 K C 1.653 178.246 176.600 -0.012 0.000 0.992 87 K CA -0.390 55.893 56.287 -0.005 0.000 0.927 87 K CB 0.030 32.525 32.500 -0.008 0.000 0.956 87 K HN 0.231 nan 8.250 nan 0.000 0.495 88 I N 1.236 121.795 120.570 -0.019 0.000 2.113 88 I HA -0.396 3.773 4.170 -0.001 0.000 0.242 88 I C 2.590 178.673 176.117 -0.057 0.000 1.064 88 I CA 1.929 63.205 61.300 -0.040 0.000 1.320 88 I CB -1.091 36.884 38.000 -0.041 0.000 1.028 88 I HN 0.820 nan 8.210 nan 0.000 0.406 89 S N 0.764 116.440 115.700 -0.041 0.000 2.380 89 S HA -0.313 4.157 4.470 -0.001 0.000 0.229 89 S C 1.932 176.513 174.600 -0.032 0.000 1.043 89 S CA 1.933 60.110 58.200 -0.038 0.000 1.038 89 S CB -0.846 62.340 63.200 -0.024 0.000 0.872 89 S HN 0.634 nan 8.310 nan 0.000 0.456 90 E N 0.303 120.491 120.200 -0.019 0.000 2.150 90 E HA -0.046 4.304 4.350 -0.001 0.000 0.193 90 E C 2.172 178.777 176.600 0.008 0.000 0.985 90 E CA 1.159 57.557 56.400 -0.003 0.000 0.814 90 E CB -0.263 29.437 29.700 0.001 0.000 0.752 90 E HN 0.458 nan 8.360 nan 0.000 0.466 91 V N 1.531 121.434 119.914 -0.018 0.000 2.323 91 V HA -0.265 3.854 4.120 -0.001 0.000 0.244 91 V C 2.249 178.285 176.094 -0.096 0.000 1.041 91 V CA 1.729 64.013 62.300 -0.026 0.000 1.025 91 V CB -0.450 31.314 31.823 -0.097 0.000 0.656 91 V HN 0.262 nan 8.190 nan 0.000 0.451 92 Q N 0.159 119.857 119.800 -0.170 0.000 2.045 92 Q HA -0.258 4.081 4.340 -0.001 0.000 0.206 92 Q C 2.410 178.404 176.000 -0.009 0.000 0.991 92 Q CA 2.024 57.729 55.803 -0.163 0.000 0.851 92 Q CB -0.556 28.109 28.738 -0.122 0.000 0.911 92 Q HN 0.655 nan 8.270 nan 0.000 0.418 93 A N 1.680 124.506 122.820 0.010 0.000 1.851 93 A HA -0.306 4.013 4.320 -0.001 0.000 0.216 93 A C 1.899 179.536 177.584 0.089 0.000 1.195 93 A CA 1.988 54.049 52.037 0.040 0.000 0.622 93 A CB -1.063 17.951 19.000 0.024 0.000 0.831 93 A HN 0.458 nan 8.150 nan 0.000 0.444 94 N N -1.381 117.385 118.700 0.111 0.000 2.094 94 N HA -0.183 4.556 4.740 -0.001 0.000 0.191 94 N C 1.363 176.996 175.510 0.205 0.000 1.023 94 N CA 1.957 55.093 53.050 0.142 0.000 0.857 94 N CB -0.357 38.224 38.487 0.157 0.000 1.013 94 N HN 0.355 nan 8.380 nan 0.000 0.426 95 F N 0.415 120.342 119.950 -0.039 0.000 2.051 95 F HA -0.071 4.455 4.527 -0.001 0.000 0.296 95 F C 2.166 177.986 175.800 0.034 0.000 1.122 95 F CA 0.731 58.710 58.000 -0.034 0.000 1.201 95 F CB -1.012 37.950 39.000 -0.064 0.000 0.978 95 F HN 0.095 nan 8.300 nan 0.000 0.472 96 I N -0.609 120.103 120.570 0.237 0.000 2.264 96 I HA -0.269 3.900 4.170 -0.001 0.000 0.248 96 I C 2.624 178.840 176.117 0.165 0.000 1.111 96 I CA 1.418 62.816 61.300 0.163 0.000 1.382 96 I CB -0.927 37.116 38.000 0.070 0.000 1.060 96 I HN 0.129 nan 8.210 nan 0.000 0.418 97 S N 0.164 115.937 115.700 0.121 0.000 2.383 97 S HA -0.228 4.241 4.470 -0.001 0.000 0.229 97 S C 2.279 176.931 174.600 0.086 0.000 1.030 97 S CA 1.473 59.727 58.200 0.090 0.000 1.002 97 S CB -0.272 62.966 63.200 0.063 0.000 0.829 97 S HN 0.506 nan 8.310 nan 0.000 0.467 98 R N -0.838 119.707 120.500 0.075 0.000 2.062 98 R HA 0.003 4.342 4.340 -0.001 0.000 0.229 98 R C 2.132 178.471 176.300 0.066 0.000 1.128 98 R CA 1.481 57.596 56.100 0.025 0.000 0.960 98 R CB -0.678 29.584 30.300 -0.063 0.000 0.855 98 R HN 0.528 nan 8.270 nan 0.000 0.432 99 F N 1.542 121.487 119.950 -0.008 0.000 2.065 99 F HA -0.324 4.202 4.527 -0.001 0.000 0.298 99 F C 2.706 178.541 175.800 0.058 0.000 1.112 99 F CA 2.097 60.112 58.000 0.026 0.000 1.212 99 F CB -0.511 38.511 39.000 0.037 0.000 0.975 99 F HN -0.048 nan 8.300 nan 0.000 0.476 100 S N -1.136 114.726 115.700 0.270 0.000 2.370 100 S HA -0.252 4.217 4.470 -0.001 0.000 0.226 100 S C 2.354 176.999 174.600 0.075 0.000 1.033 100 S CA 1.802 60.104 58.200 0.170 0.000 1.011 100 S CB -0.947 62.337 63.200 0.141 0.000 0.852 100 S HN 0.534 nan 8.310 nan 0.000 0.457 101 S N 0.313 116.038 115.700 0.041 0.000 2.368 101 S HA 0.080 4.549 4.470 -0.001 0.000 0.224 101 S C 2.049 176.632 174.600 -0.027 0.000 1.029 101 S CA 1.295 59.501 58.200 0.010 0.000 0.988 101 S CB -0.697 62.505 63.200 0.003 0.000 0.838 101 S HN 0.702 nan 8.310 nan 0.000 0.462 102 A N 0.145 122.922 122.820 -0.071 0.000 1.897 102 A HA 0.087 4.407 4.320 -0.001 0.000 0.215 102 A C 1.927 179.412 177.584 -0.166 0.000 1.181 102 A CA 1.132 53.092 52.037 -0.127 0.000 0.620 102 A CB -0.997 17.902 19.000 -0.169 0.000 0.821 102 A HN 0.619 nan 8.150 nan 0.000 0.443 103 F N 1.903 121.640 119.950 -0.355 0.000 2.161 103 F HA -0.210 4.317 4.527 -0.001 0.000 0.300 103 F C 2.700 178.382 175.800 -0.196 0.000 1.089 103 F CA 2.011 59.800 58.000 -0.353 0.000 1.282 103 F CB -0.010 38.752 39.000 -0.397 0.000 1.010 103 F HN 0.328 nan 8.300 nan 0.000 0.485 104 S N -0.371 115.383 115.700 0.090 0.000 2.555 104 S HA 0.064 4.533 4.470 -0.001 0.000 0.230 104 S C 1.919 176.489 174.600 -0.051 0.000 0.978 104 S CA 0.423 58.650 58.200 0.045 0.000 0.934 104 S CB -0.514 62.722 63.200 0.060 0.000 0.766 104 S HN 0.349 nan 8.310 nan 0.000 0.533 105 A N 1.996 124.758 122.820 -0.097 0.000 1.878 105 A HA 0.324 4.643 4.320 -0.001 0.000 0.213 105 A C 2.096 179.591 177.584 -0.149 0.000 1.192 105 A CA 0.659 52.634 52.037 -0.103 0.000 0.619 105 A CB -0.821 18.122 19.000 -0.095 0.000 0.837 105 A HN 0.469 nan 8.150 nan 0.000 0.446 106 L N -0.140 120.940 121.223 -0.239 0.000 1.978 106 L HA -0.261 4.078 4.340 -0.001 0.000 0.218 106 L C 2.855 179.547 176.870 -0.296 0.000 1.075 106 L CA 2.187 56.841 54.840 -0.311 0.000 0.767 106 L CB -0.429 41.310 42.059 -0.533 0.000 0.890 106 L HN 0.516 nan 8.230 nan 0.000 0.434 107 S N -0.592 114.912 115.700 -0.327 0.000 2.381 107 S HA -0.343 4.127 4.470 -0.001 0.000 0.230 107 S C 1.822 176.351 174.600 -0.118 0.000 1.052 107 S CA 2.285 60.360 58.200 -0.208 0.000 1.068 107 S CB -0.266 62.872 63.200 -0.103 0.000 0.918 107 S HN 0.527 nan 8.310 nan 0.000 0.448 108 E N -0.221 119.923 120.200 -0.093 0.000 2.107 108 E HA -0.000 4.349 4.350 -0.001 0.000 0.191 108 E C 1.965 178.528 176.600 -0.061 0.000 0.982 108 E CA 1.000 57.364 56.400 -0.060 0.000 0.809 108 E CB -0.278 29.395 29.700 -0.046 0.000 0.756 108 E HN 0.372 nan 8.360 nan 0.000 0.459 109 V N 0.623 120.489 119.914 -0.081 0.000 2.261 109 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 109 V C 2.300 178.358 176.094 -0.060 0.000 1.047 109 V CA 1.728 63.987 62.300 -0.068 0.000 1.015 109 V CB -0.430 31.347 31.823 -0.077 0.000 0.642 109 V HN 0.352 nan 8.190 nan 0.000 0.446 110 L N 0.065 121.236 121.223 -0.088 0.000 2.265 110 L HA -0.168 4.171 4.340 -0.001 0.000 0.215 110 L C 1.866 178.719 176.870 -0.030 0.000 1.117 110 L CA 1.603 56.405 54.840 -0.064 0.000 0.782 110 L CB -0.492 41.493 42.059 -0.124 0.000 0.914 110 L HN 0.410 nan 8.230 nan 0.000 0.441 111 D N -0.395 119.983 120.400 -0.036 0.000 2.336 111 D HA -0.071 4.568 4.640 -0.001 0.000 0.228 111 D C 0.845 177.136 176.300 -0.016 0.000 1.120 111 D CA 0.280 54.267 54.000 -0.020 0.000 0.839 111 D CB -0.073 40.713 40.800 -0.023 0.000 0.932 111 D HN 0.162 nan 8.370 nan 0.000 0.509 112 N N 0.087 118.776 118.700 -0.017 0.000 2.451 112 N HA 0.084 4.823 4.740 -0.001 0.000 0.271 112 N C -0.503 175.003 175.510 -0.008 0.000 1.410 112 N CA -0.187 52.855 53.050 -0.013 0.000 0.884 112 N CB 0.495 38.972 38.487 -0.017 0.000 1.332 112 N HN 0.150 nan 8.380 nan 0.000 0.498 113 Q N -0.021 119.778 119.800 -0.002 0.000 2.194 113 Q HA 0.345 4.684 4.340 -0.001 0.000 0.245 113 Q C 1.277 177.281 176.000 0.006 0.000 0.993 113 Q CA -0.265 55.541 55.803 0.005 0.000 0.930 113 Q CB 0.904 29.651 28.738 0.015 0.000 1.238 113 Q HN 0.155 nan 8.270 nan 0.000 0.486 114 K N 0.592 120.997 120.400 0.008 0.000 2.031 114 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 114 K C 0.978 177.585 176.600 0.013 0.000 1.049 114 K CA 1.594 57.886 56.287 0.008 0.000 0.939 114 K CB -0.270 32.234 32.500 0.008 0.000 0.717 114 K HN 0.563 nan 8.250 nan 0.000 0.438 115 E N 1.244 121.456 120.200 0.020 0.000 1.972 115 E HA 0.306 4.656 4.350 -0.001 0.000 0.292 115 E C 0.177 176.798 176.600 0.036 0.000 1.193 115 E CA -0.022 56.396 56.400 0.029 0.000 1.228 115 E CB -0.934 28.788 29.700 0.038 0.000 1.167 115 E HN 0.472 nan 8.360 nan 0.000 0.479 116 R N 2.435 122.949 120.500 0.023 0.000 2.619 116 R HA 0.043 4.382 4.340 -0.001 0.000 0.268 116 R C 0.016 176.338 176.300 0.036 0.000 0.990 116 R CA 0.727 56.839 56.100 0.019 0.000 1.092 116 R CB -0.258 30.044 30.300 0.004 0.000 0.935 116 R HN 0.579 nan 8.270 nan 0.000 0.415 117 E N 0.339 120.567 120.200 0.045 0.000 2.292 117 E HA 0.539 4.888 4.350 -0.001 0.000 0.272 117 E C -0.807 175.822 176.600 0.048 0.000 0.881 117 E CA -0.841 55.617 56.400 0.096 0.000 0.754 117 E CB 1.943 31.776 29.700 0.222 0.000 1.201 117 E HN 0.709 nan 8.360 nan 0.000 0.425 118 K N 3.066 123.463 120.400 -0.005 0.000 2.389 118 K HA 0.443 4.762 4.320 -0.001 0.000 0.261 118 K C -1.066 175.583 176.600 0.082 0.000 1.014 118 K CA -0.433 55.851 56.287 -0.005 0.000 0.920 118 K CB 0.760 33.234 32.500 -0.042 0.000 1.149 118 K HN 0.446 nan 8.250 nan 0.000 0.444 119 L N 3.128 124.416 121.223 0.108 0.000 2.381 119 L HA 0.690 5.029 4.340 -0.001 0.000 0.274 119 L C -0.208 176.733 176.870 0.118 0.000 0.988 119 L CA -0.494 54.435 54.840 0.148 0.000 0.824 119 L CB 2.404 44.382 42.059 -0.135 0.000 1.263 119 L HN 0.978 nan 8.230 nan 0.000 0.410 120 T N 2.060 116.739 114.554 0.209 0.000 2.887 120 T HA 0.686 5.036 4.350 -0.001 0.000 0.292 120 T C -0.748 174.087 174.700 0.225 0.000 1.087 120 T CA -0.734 61.474 62.100 0.181 0.000 1.009 120 T CB 2.588 71.519 68.868 0.104 0.000 1.203 120 T HN 0.550 nan 8.240 nan 0.000 0.518 121 I N 1.008 121.664 120.570 0.144 0.000 2.644 121 I HA 0.604 4.774 4.170 -0.001 0.000 0.291 121 I C -1.816 174.321 176.117 0.033 0.000 1.180 121 I CA -0.663 60.665 61.300 0.047 0.000 1.040 121 I CB 1.815 39.836 38.000 0.035 0.000 1.255 121 I HN 1.102 nan 8.210 nan 0.000 0.422 122 E N 5.271 125.475 120.200 0.006 0.000 2.392 122 E HA 0.356 4.706 4.350 -0.001 0.000 0.279 122 E C -1.755 174.846 176.600 0.001 0.000 0.964 122 E CA -1.044 55.363 56.400 0.011 0.000 0.777 122 E CB 1.269 30.980 29.700 0.018 0.000 1.249 122 E HN 0.542 nan 8.360 nan 0.000 0.449 123 Q N 1.000 120.803 119.800 0.004 0.000 2.330 123 Q HA 0.103 4.443 4.340 -0.001 0.000 0.279 123 Q C 0.346 176.347 176.000 0.003 0.000 1.024 123 Q CA 0.360 56.164 55.803 0.002 0.000 0.900 123 Q CB 0.878 29.619 28.738 0.005 0.000 1.221 123 Q HN 0.632 nan 8.270 nan 0.000 0.396 124 S N 0.942 116.642 115.700 0.001 0.000 2.357 124 S HA -0.045 4.424 4.470 -0.001 0.000 0.221 124 S C 0.728 175.332 174.600 0.006 0.000 1.031 124 S CA 0.479 58.682 58.200 0.005 0.000 0.982 124 S CB 0.370 63.573 63.200 0.005 0.000 0.853 124 S HN 0.414 nan 8.310 nan 0.000 0.458 125 V N 2.954 122.871 119.914 0.005 0.000 2.334 125 V HA 0.463 4.582 4.120 -0.001 0.000 0.267 125 V C 0.391 176.488 176.094 0.005 0.000 1.040 125 V CA -0.908 61.395 62.300 0.005 0.000 0.866 125 V CB 0.125 31.951 31.823 0.005 0.000 1.019 125 V HN 0.428 nan 8.190 nan 0.000 0.468 126 K N 3.151 123.555 120.400 0.006 0.000 2.491 126 K HA 0.404 4.723 4.320 -0.001 0.000 0.279 126 K C 1.424 178.028 176.600 0.005 0.000 1.026 126 K CA 0.588 56.878 56.287 0.006 0.000 1.070 126 K CB -0.558 31.945 32.500 0.006 0.000 0.887 126 K HN 1.968 nan 8.250 nan 0.000 0.481 127 G N 0.142 108.945 108.800 0.006 0.000 2.176 127 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.232 127 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.232 127 G C 0.128 175.031 174.900 0.005 0.000 0.986 127 G CA 0.465 45.568 45.100 0.005 0.000 0.643 127 G HN 1.305 nan 8.290 nan 0.000 0.522 128 Q N -0.133 119.670 119.800 0.005 0.000 2.310 128 Q HA 0.758 5.098 4.340 -0.001 0.000 0.270 128 Q C 1.359 177.362 176.000 0.005 0.000 1.025 128 Q CA 0.257 56.063 55.803 0.004 0.000 0.772 128 Q CB 1.545 30.285 28.738 0.003 0.000 1.253 128 Q HN 0.723 nan 8.270 nan 0.000 0.450 129 A N 5.152 127.975 122.820 0.005 0.000 1.903 129 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 129 A C 0.507 178.094 177.584 0.005 0.000 1.191 129 A CA 1.210 53.251 52.037 0.007 0.000 0.638 129 A CB -0.176 18.828 19.000 0.008 0.000 0.823 129 A HN 0.672 nan 8.150 nan 0.000 0.451 130 L N -0.777 120.446 121.223 0.001 0.000 2.388 130 L HA 0.424 4.763 4.340 -0.001 0.000 0.264 130 L C -2.534 174.335 176.870 -0.003 0.000 0.998 130 L CA -2.310 52.528 54.840 -0.003 0.000 0.817 130 L CB 2.462 44.518 42.059 -0.006 0.000 1.338 130 L HN 0.086 nan 8.230 nan 0.000 0.414 131 P HA 0.481 nan 4.420 nan 0.000 0.281 131 P C -1.600 175.693 177.300 -0.013 0.000 1.281 131 P CA -0.570 62.524 63.100 -0.010 0.000 0.811 131 P CB 1.340 33.038 31.700 -0.003 0.000 1.154 132 L N -1.665 119.542 121.223 -0.028 0.000 2.370 132 L HA 0.739 5.078 4.340 -0.001 0.000 0.266 132 L C -0.272 176.570 176.870 -0.047 0.000 1.002 132 L CA -0.836 53.984 54.840 -0.033 0.000 0.818 132 L CB 1.372 43.410 42.059 -0.034 0.000 1.325 132 L HN 0.293 nan 8.230 nan 0.000 0.418 133 S N 0.640 116.320 115.700 -0.034 0.000 2.472 133 S HA 0.898 5.367 4.470 -0.001 0.000 0.303 133 S C -0.182 174.394 174.600 -0.041 0.000 1.099 133 S CA -0.702 57.484 58.200 -0.024 0.000 1.077 133 S CB 1.642 64.847 63.200 0.008 0.000 1.031 133 S HN 0.903 nan 8.310 nan 0.000 0.487 134 V N -0.055 119.828 119.914 -0.051 0.000 2.667 134 V HA 0.978 5.097 4.120 -0.001 0.000 0.308 134 V C -0.050 176.097 176.094 0.088 0.000 1.048 134 V CA -0.641 61.635 62.300 -0.040 0.000 0.928 134 V CB 1.085 32.764 31.823 -0.241 0.000 1.004 134 V HN 1.132 nan 8.190 nan 0.000 0.444 135 S N 2.937 118.731 115.700 0.157 0.000 2.564 135 S HA 0.809 5.278 4.470 -0.001 0.000 0.274 135 S C -1.547 173.218 174.600 0.276 0.000 1.124 135 S CA -0.611 57.701 58.200 0.186 0.000 0.869 135 S CB 2.204 65.476 63.200 0.120 0.000 1.105 135 S HN 1.453 nan 8.310 nan 0.000 0.472 136 Y N 1.442 121.811 120.300 0.115 0.000 2.433 136 Y HA 0.664 5.214 4.550 -0.001 0.000 0.337 136 Y C -1.225 174.738 175.900 0.104 0.000 1.026 136 Y CA -0.900 57.260 58.100 0.100 0.000 1.037 136 Y CB 1.663 40.203 38.460 0.134 0.000 1.245 136 Y HN 0.804 nan 8.280 nan 0.000 0.443 137 V N 5.344 124.904 119.914 -0.590 0.000 2.539 137 V HA 0.803 4.922 4.120 -0.001 0.000 0.292 137 V C -0.509 175.137 176.094 -0.746 0.000 1.045 137 V CA 0.196 62.225 62.300 -0.452 0.000 0.945 137 V CB 1.629 33.314 31.823 -0.229 0.000 0.993 137 V HN 0.887 nan 8.190 nan 0.000 0.464 138 S N 2.728 118.277 115.700 -0.251 0.000 2.672 138 S HA 0.311 4.780 4.470 -0.001 0.000 0.271 138 S C 0.607 175.290 174.600 0.138 0.000 1.171 138 S CA 0.388 58.545 58.200 -0.072 0.000 0.817 138 S CB 1.837 65.078 63.200 0.067 0.000 1.150 138 S HN 0.784 nan 8.310 nan 0.000 0.478 139 T N 0.760 115.405 114.554 0.152 0.000 2.942 139 T HA 0.199 4.548 4.350 -0.001 0.000 0.265 139 T C 0.681 175.565 174.700 0.307 0.000 1.062 139 T CA 1.703 63.926 62.100 0.205 0.000 1.139 139 T CB -0.269 68.670 68.868 0.118 0.000 0.883 139 T HN 0.709 nan 8.240 nan 0.000 0.468 140 T N -0.522 114.111 114.554 0.131 0.000 2.841 140 T HA 0.684 5.033 4.350 -0.001 0.000 0.283 140 T C 1.238 175.704 174.700 -0.391 0.000 1.000 140 T CA -0.164 61.856 62.100 -0.134 0.000 0.977 140 T CB 1.410 70.228 68.868 -0.083 0.000 0.979 140 T HN 0.040 nan 8.240 nan 0.000 0.446 141 A N 3.327 125.491 122.820 -1.093 0.000 1.892 141 A HA 0.010 4.329 4.320 -0.001 0.000 0.218 141 A C 2.381 179.782 177.584 -0.305 0.000 1.188 141 A CA 2.586 54.138 52.037 -0.808 0.000 0.631 141 A CB -1.552 16.738 19.000 -1.183 0.000 0.822 141 A HN 1.199 nan 8.150 nan 0.000 0.447 142 E N -0.909 119.127 120.200 -0.274 0.000 2.274 142 E HA 0.118 4.467 4.350 -0.001 0.000 0.194 142 E C 2.147 178.714 176.600 -0.056 0.000 0.996 142 E CA 1.415 57.736 56.400 -0.131 0.000 0.840 142 E CB -1.328 28.299 29.700 -0.122 0.000 0.772 142 E HN 0.741 nan 8.360 nan 0.000 0.491 143 G N 0.378 109.147 108.800 -0.052 0.000 2.403 143 G HA2 0.081 4.041 3.960 -0.001 0.000 0.216 143 G HA3 0.081 4.041 3.960 -0.001 0.000 0.216 143 G C 1.979 176.954 174.900 0.125 0.000 1.154 143 G CA 1.549 46.669 45.100 0.033 0.000 0.784 143 G HN 0.792 nan 8.290 nan 0.000 0.538 144 A N 0.526 123.431 122.820 0.141 0.000 1.835 144 A HA -0.136 4.183 4.320 -0.001 0.000 0.215 144 A C 2.275 180.013 177.584 0.258 0.000 1.199 144 A CA 2.124 54.328 52.037 0.277 0.000 0.615 144 A CB -0.864 18.260 19.000 0.207 0.000 0.838 144 A HN 0.409 nan 8.150 nan 0.000 0.444 145 Q N -0.808 119.078 119.800 0.143 0.000 2.156 145 Q HA -0.330 4.009 4.340 -0.001 0.000 0.211 145 Q C 2.403 178.460 176.000 0.096 0.000 0.995 145 Q CA 3.181 59.047 55.803 0.105 0.000 0.877 145 Q CB -0.308 28.456 28.738 0.043 0.000 0.920 145 Q HN 0.661 nan 8.270 nan 0.000 0.416 146 R N -0.193 120.352 120.500 0.074 0.000 2.066 146 R HA -0.094 4.245 4.340 -0.001 0.000 0.232 146 R C 2.307 178.633 176.300 0.043 0.000 1.131 146 R CA 2.056 58.184 56.100 0.047 0.000 0.955 146 R CB -1.895 28.418 30.300 0.022 0.000 0.851 146 R HN 0.572 nan 8.270 nan 0.000 0.432 147 R N 0.551 121.091 120.500 0.067 0.000 2.075 147 R HA 0.156 4.495 4.340 -0.001 0.000 0.232 147 R C 2.423 178.714 176.300 -0.015 0.000 1.126 147 R CA 1.620 57.701 56.100 -0.032 0.000 0.963 147 R CB -1.350 28.958 30.300 0.013 0.000 0.858 147 R HN 0.529 nan 8.270 nan 0.000 0.435 148 L N 0.474 121.772 121.223 0.125 0.000 1.990 148 L HA -0.052 4.287 4.340 -0.001 0.000 0.213 148 L C 2.771 179.766 176.870 0.208 0.000 1.072 148 L CA 2.593 57.554 54.840 0.201 0.000 0.755 148 L CB -1.018 41.208 42.059 0.279 0.000 0.889 148 L HN 0.433 nan 8.230 nan 0.000 0.432 149 A N -0.768 122.154 122.820 0.170 0.000 1.940 149 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 149 A C 2.346 180.023 177.584 0.155 0.000 1.176 149 A CA 2.319 54.475 52.037 0.199 0.000 0.631 149 A CB -1.248 17.846 19.000 0.157 0.000 0.814 149 A HN 0.601 nan 8.150 nan 0.000 0.446 150 E N -1.213 119.013 120.200 0.044 0.000 2.077 150 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 150 E C 1.853 178.404 176.600 -0.081 0.000 0.989 150 E CA 1.418 57.783 56.400 -0.057 0.000 0.800 150 E CB -1.034 28.558 29.700 -0.180 0.000 0.746 150 E HN 0.853 nan 8.360 nan 0.000 0.452 151 Y N -0.177 120.092 120.300 -0.052 0.000 2.200 151 Y HA -0.016 4.533 4.550 -0.001 0.000 0.290 151 Y C 2.521 178.431 175.900 0.017 0.000 1.137 151 Y CA 1.233 59.272 58.100 -0.101 0.000 1.163 151 Y CB -0.055 38.269 38.460 -0.228 0.000 0.988 151 Y HN 0.155 nan 8.280 nan 0.000 0.518 152 I N -0.110 120.651 120.570 0.320 0.000 2.208 152 I HA -0.374 3.795 4.170 -0.001 0.000 0.245 152 I C 2.623 178.875 176.117 0.225 0.000 1.097 152 I CA 1.558 63.050 61.300 0.321 0.000 1.363 152 I CB -0.346 37.757 38.000 0.171 0.000 1.051 152 I HN 0.337 nan 8.210 nan 0.000 0.413 153 Q N 0.364 120.285 119.800 0.202 0.000 2.119 153 Q HA -0.259 4.080 4.340 -0.001 0.000 0.201 153 Q C 2.298 178.372 176.000 0.122 0.000 0.972 153 Q CA 1.398 57.319 55.803 0.197 0.000 0.847 153 Q CB -0.070 28.764 28.738 0.160 0.000 0.903 153 Q HN 0.461 nan 8.270 nan 0.000 0.433 154 Q N -0.033 119.805 119.800 0.064 0.000 2.061 154 Q HA -0.150 4.189 4.340 -0.001 0.000 0.204 154 Q C 2.081 178.081 176.000 -0.000 0.000 0.984 154 Q CA 1.852 57.660 55.803 0.007 0.000 0.846 154 Q CB -0.052 28.665 28.738 -0.035 0.000 0.902 154 Q HN 0.341 nan 8.270 nan 0.000 0.421 155 V N 1.259 121.164 119.914 -0.015 0.000 2.358 155 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 155 V C 2.187 178.273 176.094 -0.013 0.000 1.047 155 V CA 2.018 64.242 62.300 -0.127 0.000 1.035 155 V CB -0.828 30.768 31.823 -0.379 0.000 0.658 155 V HN 0.413 nan 8.190 nan 0.000 0.452 156 D N 0.441 120.968 120.400 0.212 0.000 2.127 156 D HA -0.242 4.397 4.640 -0.001 0.000 0.190 156 D C 2.101 178.457 176.300 0.093 0.000 1.000 156 D CA 2.168 56.365 54.000 0.328 0.000 0.839 156 D CB -0.142 40.908 40.800 0.416 0.000 0.955 156 D HN 0.576 nan 8.370 nan 0.000 0.446 157 E N 0.005 120.230 120.200 0.041 0.000 2.023 157 E HA -0.249 4.100 4.350 -0.001 0.000 0.196 157 E C 2.150 178.742 176.600 -0.013 0.000 1.003 157 E CA 1.153 57.550 56.400 -0.005 0.000 0.809 157 E CB -0.293 29.410 29.700 0.004 0.000 0.755 157 E HN 0.499 nan 8.360 nan 0.000 0.449 158 E N 0.744 120.933 120.200 -0.019 0.000 2.108 158 E HA -0.253 4.096 4.350 -0.001 0.000 0.203 158 E C 2.129 178.702 176.600 -0.046 0.000 1.022 158 E CA 1.828 58.206 56.400 -0.038 0.000 0.823 158 E CB 0.043 29.707 29.700 -0.059 0.000 0.744 158 E HN 0.067 nan 8.360 nan 0.000 0.456 159 V N 1.016 120.900 119.914 -0.049 0.000 2.358 159 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 159 V C 2.490 178.525 176.094 -0.099 0.000 1.047 159 V CA 1.624 63.879 62.300 -0.074 0.000 1.035 159 V CB -0.828 30.963 31.823 -0.053 0.000 0.658 159 V HN 0.483 nan 8.190 nan 0.000 0.452 160 A N 0.271 123.049 122.820 -0.071 0.000 1.873 160 A HA -0.322 3.998 4.320 -0.001 0.000 0.218 160 A C 2.258 179.821 177.584 -0.034 0.000 1.193 160 A CA 2.462 54.457 52.037 -0.069 0.000 0.629 160 A CB -0.576 18.404 19.000 -0.034 0.000 0.826 160 A HN 0.558 nan 8.150 nan 0.000 0.447 161 K N -0.698 119.692 120.400 -0.016 0.000 2.044 161 K HA -0.169 4.150 4.320 -0.001 0.000 0.210 161 K C 2.269 178.867 176.600 -0.004 0.000 1.049 161 K CA 1.931 58.219 56.287 0.001 0.000 0.927 161 K CB -0.411 32.087 32.500 -0.004 0.000 0.713 161 K HN 0.645 nan 8.250 nan 0.000 0.443 162 E N 1.169 121.351 120.200 -0.031 0.000 2.338 162 E HA -0.084 4.265 4.350 -0.001 0.000 0.197 162 E C 1.829 178.410 176.600 -0.032 0.000 1.007 162 E CA 0.974 57.354 56.400 -0.033 0.000 0.849 162 E CB -0.628 29.040 29.700 -0.054 0.000 0.774 162 E HN 0.282 nan 8.360 nan 0.000 0.506 163 L N -0.567 120.622 121.223 -0.057 0.000 2.202 163 L HA 0.051 4.391 4.340 -0.001 0.000 0.205 163 L C 2.759 179.736 176.870 0.178 0.000 1.083 163 L CA 1.162 55.980 54.840 -0.038 0.000 0.790 163 L CB 0.151 42.014 42.059 -0.327 0.000 0.942 163 L HN 0.431 nan 8.230 nan 0.000 0.452 164 E N 0.241 120.525 120.200 0.140 0.000 2.049 164 E HA -0.242 4.108 4.350 -0.001 0.000 0.198 164 E C 2.183 178.847 176.600 0.107 0.000 1.007 164 E CA 2.072 58.562 56.400 0.150 0.000 0.809 164 E CB 0.029 29.785 29.700 0.094 0.000 0.749 164 E HN 0.205 nan 8.360 nan 0.000 0.450 165 V N 1.714 121.670 119.914 0.070 0.000 2.250 165 V HA -0.314 3.805 4.120 -0.001 0.000 0.250 165 V C 1.861 177.995 176.094 0.067 0.000 1.060 165 V CA 2.430 64.761 62.300 0.052 0.000 1.030 165 V CB -0.699 31.144 31.823 0.032 0.000 0.643 165 V HN 0.323 nan 8.190 nan 0.000 0.445 166 D N -0.567 119.888 120.400 0.092 0.000 2.218 166 D HA -0.125 4.514 4.640 -0.001 0.000 0.204 166 D C 1.982 178.359 176.300 0.129 0.000 0.976 166 D CA 0.783 54.851 54.000 0.113 0.000 0.853 166 D CB -0.173 40.703 40.800 0.126 0.000 0.939 166 D HN 0.341 nan 8.370 nan 0.000 0.481 167 L N 0.439 121.735 121.223 0.123 0.000 1.973 167 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 167 L C 2.083 178.960 176.870 0.012 0.000 1.073 167 L CA 1.389 56.229 54.840 -0.001 0.000 0.746 167 L CB -0.129 41.856 42.059 -0.124 0.000 0.891 167 L HN -0.025 nan 8.230 nan 0.000 0.433 168 K N -0.224 120.189 120.400 0.022 0.000 2.034 168 K HA -0.264 4.055 4.320 -0.001 0.000 0.214 168 K C 1.652 178.266 176.600 0.023 0.000 1.051 168 K CA 2.088 58.385 56.287 0.017 0.000 0.931 168 K CB -0.343 32.169 32.500 0.020 0.000 0.715 168 K HN 0.300 nan 8.250 nan 0.000 0.446 169 D N 0.199 120.621 120.400 0.037 0.000 2.221 169 D HA -0.113 4.526 4.640 -0.001 0.000 0.204 169 D C 1.394 177.724 176.300 0.051 0.000 0.982 169 D CA 0.964 54.988 54.000 0.041 0.000 0.857 169 D CB -0.193 40.635 40.800 0.047 0.000 0.934 169 D HN 0.294 nan 8.370 nan 0.000 0.475 170 N N -0.508 118.232 118.700 0.067 0.000 2.395 170 N HA 0.057 4.796 4.740 -0.001 0.000 0.175 170 N C 1.840 177.376 175.510 0.044 0.000 1.029 170 N CA -0.029 53.082 53.050 0.101 0.000 0.897 170 N CB 0.609 39.203 38.487 0.179 0.000 0.991 170 N HN 0.141 nan 8.380 nan 0.000 0.441 171 I N 1.180 121.757 120.570 0.012 0.000 2.090 171 I HA -0.219 3.950 4.170 -0.001 0.000 0.236 171 I C 1.627 177.732 176.117 -0.020 0.000 1.064 171 I CA 1.214 62.501 61.300 -0.023 0.000 1.324 171 I CB -0.576 37.410 38.000 -0.022 0.000 1.044 171 I HN 0.068 nan 8.210 nan 0.000 0.399 172 T N 1.633 116.185 114.554 -0.004 0.000 3.219 172 T HA -0.037 4.313 4.350 -0.001 0.000 0.264 172 T C 1.436 176.137 174.700 0.003 0.000 1.178 172 T CA 0.593 62.692 62.100 -0.002 0.000 1.057 172 T CB -0.014 68.857 68.868 0.005 0.000 0.919 172 T HN 0.232 nan 8.240 nan 0.000 0.545 173 L N -0.461 120.766 121.223 0.007 0.000 2.717 173 L HA 0.267 4.606 4.340 -0.001 0.000 0.239 173 L C 1.926 178.793 176.870 -0.005 0.000 1.086 173 L CA 0.587 55.436 54.840 0.014 0.000 0.897 173 L CB 0.002 42.084 42.059 0.038 0.000 1.214 173 L HN 0.057 nan 8.230 nan 0.000 0.508 174 Q N -0.177 119.600 119.800 -0.038 0.000 2.062 174 Q HA -0.088 4.251 4.340 -0.001 0.000 0.196 174 Q C 1.870 177.826 176.000 -0.074 0.000 0.967 174 Q CA 1.929 57.674 55.803 -0.096 0.000 0.832 174 Q CB -0.164 28.437 28.738 -0.228 0.000 0.899 174 Q HN 0.392 nan 8.270 nan 0.000 0.442 175 T N 1.759 116.277 114.554 -0.060 0.000 2.565 175 T HA -0.258 4.091 4.350 -0.001 0.000 0.265 175 T C 1.980 176.662 174.700 -0.029 0.000 1.082 175 T CA 3.021 65.095 62.100 -0.043 0.000 1.173 175 T CB -0.404 68.444 68.868 -0.032 0.000 0.864 175 T HN 0.497 nan 8.240 nan 0.000 0.425 176 K N 0.862 121.250 120.400 -0.020 0.000 2.585 176 K HA 0.003 4.322 4.320 -0.001 0.000 0.194 176 K C 2.073 178.667 176.600 -0.010 0.000 1.037 176 K CA 1.572 57.852 56.287 -0.012 0.000 0.964 176 K CB -0.964 31.533 32.500 -0.005 0.000 0.787 176 K HN 0.591 nan 8.250 nan 0.000 0.488 177 T N -1.458 113.086 114.554 -0.016 0.000 2.999 177 T HA 0.244 4.593 4.350 -0.001 0.000 0.247 177 T C 2.505 177.195 174.700 -0.017 0.000 1.012 177 T CA 0.680 62.773 62.100 -0.012 0.000 1.048 177 T CB 0.035 68.901 68.868 -0.004 0.000 1.020 177 T HN 0.356 nan 8.240 nan 0.000 0.478 178 L N 1.436 122.641 121.223 -0.029 0.000 2.023 178 L HA 0.234 4.573 4.340 -0.001 0.000 0.205 178 L C 2.960 179.821 176.870 -0.016 0.000 1.073 178 L CA 2.465 57.288 54.840 -0.028 0.000 0.745 178 L CB -2.176 39.856 42.059 -0.045 0.000 0.900 178 L HN 0.510 nan 8.230 nan 0.000 0.435 179 Q N -0.042 119.748 119.800 -0.017 0.000 2.084 179 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 179 Q C 2.130 178.124 176.000 -0.009 0.000 0.978 179 Q CA 2.833 58.629 55.803 -0.011 0.000 0.844 179 Q CB -1.485 27.246 28.738 -0.011 0.000 0.898 179 Q HN 1.125 nan 8.270 nan 0.000 0.426 180 E N -0.326 119.868 120.200 -0.009 0.000 2.511 180 E HA 0.147 4.497 4.350 -0.001 0.000 0.196 180 E C 1.787 178.381 176.600 -0.009 0.000 1.066 180 E CA 1.170 57.565 56.400 -0.008 0.000 0.871 180 E CB -0.246 29.451 29.700 -0.006 0.000 0.863 180 E HN 0.634 nan 8.360 nan 0.000 0.520 181 S N -2.069 113.625 115.700 -0.010 0.000 2.526 181 S HA 0.316 4.785 4.470 -0.001 0.000 0.220 181 S C 2.084 176.676 174.600 -0.015 0.000 1.017 181 S CA 0.843 59.035 58.200 -0.013 0.000 0.930 181 S CB -0.076 63.118 63.200 -0.010 0.000 0.856 181 S HN 0.776 nan 8.310 nan 0.000 0.497 182 L N 1.438 122.657 121.223 -0.008 0.000 2.049 182 L HA 0.347 4.686 4.340 -0.001 0.000 0.203 182 L C 2.682 179.546 176.870 -0.009 0.000 1.074 182 L CA 2.290 57.129 54.840 -0.002 0.000 0.749 182 L CB -2.183 39.879 42.059 0.005 0.000 0.907 182 L HN 0.597 nan 8.230 nan 0.000 0.439 183 E N -1.264 118.930 120.200 -0.009 0.000 2.110 183 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 183 E C 2.254 178.845 176.600 -0.015 0.000 0.988 183 E CA 1.908 58.302 56.400 -0.010 0.000 0.804 183 E CB -1.414 28.282 29.700 -0.008 0.000 0.745 183 E HN 0.689 nan 8.360 nan 0.000 0.458 184 T N -1.604 112.939 114.554 -0.018 0.000 3.023 184 T HA 0.071 4.420 4.350 -0.001 0.000 0.266 184 T C 2.381 177.060 174.700 -0.034 0.000 1.093 184 T CA 1.983 64.070 62.100 -0.022 0.000 1.129 184 T CB -0.205 68.651 68.868 -0.019 0.000 0.899 184 T HN 0.611 nan 8.240 nan 0.000 0.491 185 Q N 0.512 120.286 119.800 -0.043 0.000 2.096 185 Q HA 0.114 4.454 4.340 -0.001 0.000 0.197 185 Q C 2.092 178.056 176.000 -0.059 0.000 0.964 185 Q CA 1.792 57.553 55.803 -0.071 0.000 0.838 185 Q CB -1.332 27.342 28.738 -0.107 0.000 0.906 185 Q HN 0.821 nan 8.270 nan 0.000 0.444 186 E N 0.231 120.408 120.200 -0.038 0.000 1.996 186 E HA -0.058 4.291 4.350 -0.001 0.000 0.197 186 E C 2.134 178.721 176.600 -0.022 0.000 1.002 186 E CA 1.725 58.111 56.400 -0.024 0.000 0.840 186 E CB -1.100 28.594 29.700 -0.011 0.000 0.786 186 E HN 0.743 nan 8.360 nan 0.000 0.469 187 V N 0.541 120.444 119.914 -0.018 0.000 3.488 187 V HA -0.008 4.111 4.120 -0.001 0.000 0.273 187 V C 1.619 177.703 176.094 -0.017 0.000 1.209 187 V CA 1.232 63.523 62.300 -0.014 0.000 1.179 187 V CB -0.265 31.551 31.823 -0.010 0.000 0.842 187 V HN 0.382 nan 8.190 nan 0.000 0.515 188 V N -0.772 119.129 119.914 -0.023 0.000 3.539 188 V HA 0.334 4.453 4.120 -0.001 0.000 0.262 188 V C 2.084 178.161 176.094 -0.028 0.000 1.381 188 V CA 1.014 63.299 62.300 -0.024 0.000 1.060 188 V CB 0.848 32.656 31.823 -0.024 0.000 0.842 188 V HN 0.472 nan 8.190 nan 0.000 0.445 189 A N -0.373 122.426 122.820 -0.035 0.000 2.267 189 A HA 0.261 4.580 4.320 -0.001 0.000 0.213 189 A C 1.891 179.461 177.584 -0.024 0.000 1.192 189 A CA 1.124 53.140 52.037 -0.036 0.000 0.851 189 A CB -0.099 18.867 19.000 -0.056 0.000 0.881 189 A HN 0.536 nan 8.150 nan 0.000 0.494 190 Q N -1.365 118.423 119.800 -0.019 0.000 2.356 190 Q HA 0.340 4.679 4.340 -0.001 0.000 0.205 190 Q C 1.278 177.272 176.000 -0.010 0.000 0.901 190 Q CA 1.179 56.975 55.803 -0.012 0.000 0.938 190 Q CB -0.852 27.881 28.738 -0.009 0.000 1.081 190 Q HN 0.898 nan 8.270 nan 0.000 0.517 191 E N -0.898 119.295 120.200 -0.012 0.000 2.465 191 E HA 0.402 4.752 4.350 -0.001 0.000 0.195 191 E C 1.499 178.092 176.600 -0.011 0.000 1.028 191 E CA 0.949 57.343 56.400 -0.010 0.000 0.899 191 E CB -0.253 29.441 29.700 -0.011 0.000 1.032 191 E HN 0.827 nan 8.360 nan 0.000 0.468 192 Q N -1.081 118.711 119.800 -0.012 0.000 2.322 192 Q HA 0.395 4.735 4.340 -0.001 0.000 0.250 192 Q C 2.267 178.262 176.000 -0.009 0.000 0.853 192 Q CA 1.042 56.838 55.803 -0.012 0.000 0.951 192 Q CB -0.460 28.268 28.738 -0.017 0.000 1.114 192 Q HN 0.672 nan 8.270 nan 0.000 0.523 193 K N 0.789 121.184 120.400 -0.008 0.000 2.305 193 K HA 0.054 4.373 4.320 -0.001 0.000 0.199 193 K C 1.146 177.743 176.600 -0.004 0.000 1.047 193 K CA 1.204 57.488 56.287 -0.005 0.000 0.976 193 K CB -0.074 32.423 32.500 -0.004 0.000 0.765 193 K HN 0.447 nan 8.250 nan 0.000 0.474 194 D N -0.925 119.472 120.400 -0.005 0.000 2.368 194 D HA 0.248 4.887 4.640 -0.001 0.000 0.218 194 D C 0.988 177.286 176.300 -0.004 0.000 1.112 194 D CA 0.762 54.760 54.000 -0.004 0.000 0.834 194 D CB 0.907 41.705 40.800 -0.004 0.000 0.953 194 D HN 0.264 nan 8.370 nan 0.000 0.505 195 L N -1.049 120.171 121.223 -0.005 0.000 3.016 195 L HA 0.675 5.014 4.340 -0.001 0.000 0.267 195 L C 1.983 178.850 176.870 -0.004 0.000 1.182 195 L CA 0.514 55.351 54.840 -0.005 0.000 0.997 195 L CB -0.959 41.096 42.059 -0.006 0.000 1.354 195 L HN 0.131 nan 8.230 nan 0.000 0.569 196 R N -0.791 119.707 120.500 -0.003 0.000 2.383 196 R HA 0.572 4.911 4.340 -0.001 0.000 0.205 196 R C 2.017 178.316 176.300 -0.001 0.000 0.875 196 R CA 1.648 57.746 56.100 -0.002 0.000 1.039 196 R CB -0.731 29.567 30.300 -0.002 0.000 1.267 196 R HN 1.245 nan 8.270 nan 0.000 0.635 197 I N 0.958 121.527 120.570 -0.002 0.000 2.584 197 I HA 0.310 4.480 4.170 -0.001 0.000 0.255 197 I C 2.623 178.740 176.117 -0.001 0.000 1.145 197 I CA 2.141 63.441 61.300 -0.001 0.000 1.462 197 I CB -1.219 36.780 38.000 -0.001 0.000 1.102 197 I HN 0.578 nan 8.210 nan 0.000 0.433 198 K N 0.349 120.748 120.400 -0.002 0.000 2.365 198 K HA 0.227 4.547 4.320 -0.001 0.000 0.197 198 K C 2.089 178.688 176.600 -0.002 0.000 1.042 198 K CA 1.436 57.722 56.287 -0.002 0.000 0.987 198 K CB -1.272 31.226 32.500 -0.002 0.000 0.779 198 K HN 1.011 nan 8.250 nan 0.000 0.484 199 Q N -0.461 119.338 119.800 -0.002 0.000 2.269 199 Q HA 0.399 4.738 4.340 -0.001 0.000 0.201 199 Q C 2.400 178.400 176.000 -0.001 0.000 0.946 199 Q CA 1.347 57.150 55.803 -0.001 0.000 0.877 199 Q CB -0.703 28.034 28.738 -0.001 0.000 0.963 199 Q HN 1.079 nan 8.270 nan 0.000 0.472 200 I N -0.430 120.139 120.570 -0.001 0.000 3.578 200 I HA 0.506 4.675 4.170 -0.001 0.000 0.295 200 I C 1.704 177.821 176.117 -0.000 0.000 1.280 200 I CA 1.664 62.964 61.300 -0.000 0.000 1.347 200 I CB -0.934 37.066 38.000 -0.000 0.000 1.051 200 I HN 0.744 nan 8.210 nan 0.000 0.460 201 E N 0.611 120.811 120.200 -0.001 0.000 3.432 201 E HA 0.699 5.048 4.350 -0.001 0.000 0.385 201 E C 1.190 177.790 176.600 -0.001 0.000 0.439 201 E CA 0.507 56.906 56.400 -0.001 0.000 2.317 201 E CB -1.000 28.700 29.700 -0.001 0.000 2.175 201 E HN 1.297 nan 8.360 nan 0.000 0.450 254 Y N -1.252 119.045 120.300 -0.005 0.000 2.442 254 Y HA 0.208 4.757 4.550 -0.001 0.000 0.250 254 Y C 2.394 178.289 175.900 -0.008 0.000 1.113 254 Y CA 0.781 58.877 58.100 -0.007 0.000 1.273 254 Y CB -0.297 38.160 38.460 -0.005 0.000 1.138 254 Y HN 0.773 nan 8.280 nan 0.000 0.522 255 Y N 0.474 120.792 120.300 0.030 0.000 2.337 255 Y HA -0.033 4.516 4.550 -0.001 0.000 0.293 255 Y C 2.186 178.082 175.900 -0.005 0.000 1.123 255 Y CA 1.591 59.700 58.100 0.016 0.000 1.201 255 Y CB -1.189 37.266 38.460 -0.009 0.000 1.011 255 Y HN 0.352 nan 8.280 nan 0.000 0.545 256 Q N -0.146 119.633 119.800 -0.035 0.000 2.170 256 Q HA -0.197 4.142 4.340 -0.001 0.000 0.203 256 Q C 2.063 178.056 176.000 -0.012 0.000 0.976 256 Q CA 2.080 57.863 55.803 -0.034 0.000 0.858 256 Q CB -1.930 26.771 28.738 -0.060 0.000 0.907 256 Q HN 0.736 nan 8.270 nan 0.000 0.433 257 T N 0.323 114.885 114.554 0.013 0.000 2.881 257 T HA -0.042 4.307 4.350 -0.001 0.000 0.270 257 T C 2.347 177.052 174.700 0.007 0.000 1.068 257 T CA 1.989 64.102 62.100 0.022 0.000 1.131 257 T CB -0.277 68.628 68.868 0.062 0.000 0.871 257 T HN 0.801 nan 8.240 nan 0.000 0.479 258 K N 0.898 121.304 120.400 0.010 0.000 2.186 258 K HA 0.187 4.506 4.320 -0.001 0.000 0.202 258 K C 2.490 179.086 176.600 -0.008 0.000 1.052 258 K CA 1.365 57.653 56.287 0.001 0.000 0.965 258 K CB -1.495 31.009 32.500 0.007 0.000 0.746 258 K HN 0.571 nan 8.250 nan 0.000 0.457 259 Q N 0.674 120.468 119.800 -0.010 0.000 2.084 259 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 259 Q C 2.581 178.570 176.000 -0.018 0.000 0.978 259 Q CA 2.371 58.165 55.803 -0.015 0.000 0.844 259 Q CB -1.550 27.177 28.738 -0.018 0.000 0.898 259 Q HN 0.715 nan 8.270 nan 0.000 0.426 260 T N 1.030 115.572 114.554 -0.021 0.000 2.607 260 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 260 T C 2.359 177.039 174.700 -0.033 0.000 1.049 260 T CA 3.021 65.104 62.100 -0.028 0.000 1.162 260 T CB -1.234 67.614 68.868 -0.033 0.000 0.863 260 T HN 0.930 nan 8.240 nan 0.000 0.424 261 L N 1.375 122.580 121.223 -0.031 0.000 2.189 261 L HA 0.210 4.550 4.340 -0.001 0.000 0.214 261 L C 3.124 179.978 176.870 -0.026 0.000 1.097 261 L CA 2.456 57.277 54.840 -0.031 0.000 0.764 261 L CB -2.294 39.750 42.059 -0.025 0.000 0.900 261 L HN 0.567 nan 8.230 nan 0.000 0.436 262 L N -2.038 119.172 121.223 -0.021 0.000 2.162 262 L HA -0.062 4.277 4.340 -0.001 0.000 0.205 262 L C 2.387 179.246 176.870 -0.018 0.000 1.086 262 L CA 1.975 56.805 54.840 -0.017 0.000 0.778 262 L CB -1.345 40.707 42.059 -0.013 0.000 0.928 262 L HN 0.587 nan 8.230 nan 0.000 0.446 263 D N 0.044 120.431 120.400 -0.021 0.000 2.144 263 D HA -0.114 4.526 4.640 -0.001 0.000 0.200 263 D C 2.207 178.491 176.300 -0.026 0.000 0.978 263 D CA 1.403 55.390 54.000 -0.021 0.000 0.833 263 D CB 0.089 40.876 40.800 -0.021 0.000 0.961 263 D HN 0.651 nan 8.370 nan 0.000 0.470 264 I N 1.432 121.981 120.570 -0.035 0.000 2.163 264 I HA -0.297 3.872 4.170 -0.001 0.000 0.243 264 I C 2.904 179.001 176.117 -0.034 0.000 1.085 264 I CA 1.859 63.133 61.300 -0.043 0.000 1.347 264 I CB -0.456 37.509 38.000 -0.058 0.000 1.044 264 I HN 0.036 nan 8.210 nan 0.000 0.408 265 K N 0.806 121.189 120.400 -0.027 0.000 2.147 265 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 265 K C 1.531 178.121 176.600 -0.016 0.000 1.049 265 K CA 1.731 58.006 56.287 -0.020 0.000 0.936 265 K CB -2.050 30.440 32.500 -0.017 0.000 0.722 265 K HN 0.659 nan 8.250 nan 0.000 0.446 266 N N -0.186 118.504 118.700 -0.016 0.000 2.378 266 N HA 0.484 5.223 4.740 -0.001 0.000 0.243 266 N C 0.494 175.995 175.510 -0.014 0.000 1.137 266 N CA 0.494 53.537 53.050 -0.013 0.000 0.862 266 N CB -0.270 38.211 38.487 -0.011 0.000 1.116 266 N HN 0.824 nan 8.380 nan 0.000 0.499 267 L N -0.705 120.507 121.223 -0.018 0.000 2.935 267 L HA 0.871 5.210 4.340 -0.001 0.000 0.243 267 L C 0.829 177.686 176.870 -0.021 0.000 1.313 267 L CA -0.524 54.302 54.840 -0.022 0.000 0.969 267 L CB -1.138 40.901 42.059 -0.033 0.000 1.320 267 L HN 0.670 nan 8.230 nan 0.000 0.511 268 K N 0.464 120.858 120.400 -0.011 0.000 2.297 268 K HA 0.713 5.032 4.320 -0.001 0.000 0.286 268 K C -0.383 176.217 176.600 -0.000 0.000 1.053 268 K CA -0.105 56.179 56.287 -0.005 0.000 0.940 268 K CB 1.247 33.747 32.500 0.001 0.000 1.019 268 K HN 0.828 nan 8.250 nan 0.000 0.475 269 V N 2.722 122.637 119.914 0.003 0.000 2.444 269 V HA 0.618 4.737 4.120 -0.001 0.000 0.294 269 V C 1.012 177.132 176.094 0.042 0.000 1.022 269 V CA -0.493 61.819 62.300 0.019 0.000 0.850 269 V CB 1.075 32.900 31.823 0.003 0.000 0.992 269 V HN 1.157 nan 8.190 nan 0.000 0.426 270 T N 2.781 117.365 114.554 0.049 0.000 2.946 270 T HA 0.444 4.794 4.350 -0.001 0.000 0.311 270 T C 1.377 176.127 174.700 0.084 0.000 1.063 270 T CA 0.395 62.530 62.100 0.058 0.000 1.139 270 T CB 0.592 69.491 68.868 0.052 0.000 0.994 270 T HN 0.982 nan 8.240 nan 0.000 0.547 271 A N 2.333 125.200 122.820 0.079 0.000 1.898 271 A HA 0.004 4.324 4.320 -0.001 0.000 0.216 271 A C 2.026 179.675 177.584 0.108 0.000 1.181 271 A CA 1.960 54.052 52.037 0.091 0.000 0.620 271 A CB -0.767 18.273 19.000 0.067 0.000 0.819 271 A HN 0.955 nan 8.150 nan 0.000 0.442 272 D N -0.485 119.974 120.400 0.099 0.000 2.271 272 D HA -0.146 4.494 4.640 -0.001 0.000 0.207 272 D C 1.466 177.857 176.300 0.151 0.000 0.983 272 D CA 1.857 55.926 54.000 0.116 0.000 0.878 272 D CB -0.873 39.977 40.800 0.082 0.000 0.920 272 D HN 0.399 nan 8.370 nan 0.000 0.479 273 T N -0.310 114.329 114.554 0.141 0.000 2.851 273 T HA 0.008 4.357 4.350 -0.001 0.000 0.262 273 T C 1.050 175.880 174.700 0.216 0.000 1.043 273 T CA 0.333 62.516 62.100 0.139 0.000 1.140 273 T CB -0.327 68.614 68.868 0.121 0.000 0.872 273 T HN 0.014 nan 8.240 nan 0.000 0.446 274 V N 2.886 122.952 119.914 0.254 0.000 2.450 274 V HA 0.146 4.266 4.120 -0.001 0.000 0.281 274 V C -0.321 175.964 176.094 0.318 0.000 1.019 274 V CA 0.088 62.565 62.300 0.295 0.000 1.062 274 V CB -0.509 31.478 31.823 0.274 0.000 0.979 274 V HN 0.459 nan 8.190 nan 0.000 0.477 275 H N 2.644 121.784 119.070 0.117 0.000 2.538 275 H HA 0.480 5.035 4.556 -0.001 0.000 0.353 275 H C 0.354 175.758 175.328 0.127 0.000 1.109 275 H CA -0.579 55.495 56.048 0.044 0.000 1.192 275 H CB 2.148 31.853 29.762 -0.095 0.000 1.555 275 H HN 0.266 nan 8.280 nan 0.000 0.518 276 V N 3.218 123.224 119.914 0.153 0.000 3.644 276 V HA 0.094 4.213 4.120 -0.001 0.000 0.267 276 V C -0.562 175.606 176.094 0.123 0.000 1.277 276 V CA 0.295 62.750 62.300 0.257 0.000 1.096 276 V CB -0.660 31.288 31.823 0.208 0.000 0.828 276 V HN 0.717 nan 8.190 nan 0.000 0.446 277 Y N -1.332 118.848 120.300 -0.200 0.000 2.615 277 Y HA 0.790 5.340 4.550 -0.001 0.000 0.341 277 Y C -0.673 175.060 175.900 -0.277 0.000 1.089 277 Y CA -1.808 56.043 58.100 -0.416 0.000 1.049 277 Y CB 1.307 39.177 38.460 -0.983 0.000 1.296 277 Y HN -0.110 nan 8.280 nan 0.000 0.470 278 R N 1.987 122.303 120.500 -0.306 0.000 2.686 278 R HA 0.434 4.773 4.340 -0.001 0.000 0.283 278 R C -1.837 174.419 176.300 -0.072 0.000 0.978 278 R CA -0.725 55.203 56.100 -0.286 0.000 0.897 278 R CB 1.560 31.779 30.300 -0.135 0.000 1.192 278 R HN 0.940 nan 8.270 nan 0.000 0.457 279 Y N 1.413 121.750 120.300 0.062 0.000 2.314 279 Y HA 0.236 4.785 4.550 -0.001 0.000 0.334 279 Y C 0.571 176.492 175.900 0.035 0.000 1.266 279 Y CA -0.117 58.048 58.100 0.108 0.000 1.391 279 Y CB 1.318 39.846 38.460 0.114 0.000 1.306 279 Y HN 0.203 nan 8.280 nan 0.000 0.558 283 P HA 0.145 nan 4.420 nan 0.000 0.265 283 P C 0.289 177.590 177.300 0.001 0.000 1.193 283 P CA 0.433 63.538 63.100 0.007 0.000 0.765 283 P CB 0.369 32.116 31.700 0.078 0.000 0.823 284 T N 0.466 115.040 114.554 0.032 0.000 2.882 284 T HA 0.365 4.714 4.350 -0.001 0.000 0.287 284 T C 0.074 174.797 174.700 0.038 0.000 1.014 284 T CA -0.904 61.213 62.100 0.028 0.000 1.049 284 T CB 0.716 69.610 68.868 0.044 0.000 1.001 284 T HN 0.260 nan 8.240 nan 0.000 0.525 285 L N 3.625 124.861 121.223 0.021 0.000 2.255 285 L HA 0.468 4.807 4.340 -0.001 0.000 0.289 285 L C -2.338 174.555 176.870 0.039 0.000 1.046 285 L CA -2.158 52.687 54.840 0.008 0.000 0.816 285 L CB 0.421 42.466 42.059 -0.024 0.000 1.197 285 L HN 0.505 nan 8.230 nan 0.000 0.427 286 P HA 0.053 nan 4.420 nan 0.000 0.271 286 P C 0.596 178.013 177.300 0.196 0.000 1.216 286 P CA -0.180 63.028 63.100 0.180 0.000 0.771 286 P CB 1.297 33.196 31.700 0.332 0.000 0.864 287 V N 0.353 120.383 119.914 0.192 0.000 2.581 287 V HA 0.196 4.316 4.120 -0.001 0.000 0.240 287 V C 1.192 177.474 176.094 0.313 0.000 1.054 287 V CA 1.030 63.441 62.300 0.185 0.000 1.076 287 V CB -1.383 30.498 31.823 0.097 0.000 0.748 287 V HN 0.503 nan 8.190 nan 0.000 0.474 288 R N 0.772 121.411 120.500 0.232 0.000 2.546 288 R HA 0.869 5.209 4.340 -0.001 0.000 0.266 288 R C 0.386 176.716 176.300 0.050 0.000 1.086 288 R CA 0.108 56.291 56.100 0.139 0.000 1.160 288 R CB -0.279 30.047 30.300 0.043 0.000 1.138 288 R HN 1.074 nan 8.270 nan 0.000 0.567 289 R N 0.992 121.277 120.500 -0.358 0.000 2.758 289 R HA 0.544 4.883 4.340 -0.001 0.000 0.265 289 R C -0.752 175.307 176.300 -0.403 0.000 1.016 289 R CA -0.251 55.344 56.100 -0.841 0.000 1.040 289 R CB 0.094 29.482 30.300 -1.519 0.000 1.152 289 R HN 0.916 nan 8.270 nan 0.000 0.503 290 D N 0.838 121.022 120.400 -0.360 0.000 2.372 290 D HA 0.259 4.898 4.640 -0.001 0.000 0.243 290 D C -0.027 176.164 176.300 -0.181 0.000 1.121 290 D CA 0.269 54.152 54.000 -0.195 0.000 0.898 290 D CB 1.311 42.023 40.800 -0.147 0.000 1.202 290 D HN 0.601 nan 8.370 nan 0.000 0.428 291 S N 1.125 116.753 115.700 -0.119 0.000 2.451 291 S HA 0.735 5.204 4.470 -0.001 0.000 0.301 291 S C -1.826 172.729 174.600 -0.076 0.000 1.116 291 S CA -1.083 57.059 58.200 -0.097 0.000 1.093 291 S CB 1.103 64.258 63.200 -0.075 0.000 1.017 291 S HN 0.296 nan 8.310 nan 0.000 0.482 292 P HA 0.000 nan 4.420 nan 0.000 0.216 292 P CA 0.000 63.067 63.100 -0.056 0.000 0.800 292 P CB 0.000 31.666 31.700 -0.056 0.000 0.726