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 2vra_1_B DATA FIRST_RESID 52 DATA SEQUENCE QYQSPRIIEH PTDLVVKKNE PATLNcKVEG KPEPTIEWFK DGEPVSTNEK DATA SEQUENCE KSHRVQFKDG ALFFYRTMQG KKEQDGGEYW cVAKNRVGQA VSRHASLQIA DATA SEQUENCE VLRDDFRVEP KDTRVAKGET ALLEcGPPKG IPEPTLIWIK DGVPLDDLKA DATA SEQUENCE MSFGASSRVR IVDGGNLLIS NVEPIDEGNY KcIAQNLVGT RESSYAKLIV DATA SEQUENCE QV 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 52 Q HA 0.000 nan 4.340 nan 0.000 0.214 52 Q C 0.000 176.061 176.000 0.102 0.000 1.003 52 Q CA 0.000 55.753 55.803 -0.083 0.000 1.022 52 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 53 Y N 0.327 120.629 120.300 0.002 0.000 2.340 53 Y HA 0.757 5.307 4.550 0.000 0.000 0.327 53 Y C 0.915 176.816 175.900 0.002 0.000 1.321 53 Y CA -0.023 58.078 58.100 0.002 0.000 1.433 53 Y CB 1.263 39.725 38.460 0.002 0.000 1.373 53 Y HN 0.685 nan 8.280 nan 0.000 0.538 54 Q N -0.127 119.781 119.800 0.180 0.000 2.829 54 Q HA 0.433 4.773 4.340 0.000 0.000 0.296 54 Q C -1.303 174.729 176.000 0.053 0.000 0.893 54 Q CA -0.912 54.946 55.803 0.092 0.000 0.772 54 Q CB 1.214 29.991 28.738 0.065 0.000 1.489 54 Q HN 0.603 nan 8.270 nan 0.000 0.420 55 S N 1.160 116.882 115.700 0.036 0.000 2.624 55 S HA 0.693 5.163 4.470 0.000 0.000 0.263 55 S C -2.213 172.392 174.600 0.009 0.000 1.287 55 S CA -0.657 57.554 58.200 0.019 0.000 0.990 55 S CB 0.859 64.070 63.200 0.017 0.000 0.950 55 S HN 0.661 nan 8.310 nan 0.000 0.561 56 P HA 0.401 nan 4.420 nan 0.000 0.282 56 P C -0.943 176.350 177.300 -0.011 0.000 1.274 56 P CA -0.101 62.993 63.100 -0.011 0.000 0.770 56 P CB 0.331 32.021 31.700 -0.017 0.000 0.867 57 R N 3.938 124.430 120.500 -0.013 0.000 2.388 57 R HA 0.408 4.749 4.340 0.000 0.000 0.314 57 R C -0.046 176.232 176.300 -0.037 0.000 0.959 57 R CA -0.697 55.396 56.100 -0.013 0.000 0.851 57 R CB -0.225 30.077 30.300 0.003 0.000 1.168 57 R HN 0.536 nan 8.270 nan 0.000 0.472 58 I N 4.578 125.103 120.570 -0.075 0.000 2.576 58 I HA 0.004 4.174 4.170 0.000 0.000 0.288 58 I C 1.131 177.172 176.117 -0.127 0.000 1.126 58 I CA 0.284 61.482 61.300 -0.170 0.000 1.362 58 I CB 0.554 38.318 38.000 -0.393 0.000 1.419 58 I HN 0.689 nan 8.210 nan 0.000 0.533 59 I N 4.323 124.851 120.570 -0.069 0.000 2.277 59 I HA -0.066 4.104 4.170 0.000 0.000 0.243 59 I C 1.144 177.278 176.117 0.028 0.000 1.094 59 I CA 1.122 62.419 61.300 -0.004 0.000 1.393 59 I CB -0.001 38.005 38.000 0.010 0.000 1.078 59 I HN 0.603 nan 8.210 nan 0.000 0.417 60 E N 0.696 120.896 120.200 0.000 0.000 2.244 60 E HA 0.245 4.595 4.350 0.000 0.000 0.260 60 E C -0.750 175.878 176.600 0.046 0.000 0.884 60 E CA -0.447 55.999 56.400 0.076 0.000 0.777 60 E CB 1.003 30.756 29.700 0.088 0.000 1.197 60 E HN 0.219 nan 8.360 nan 0.000 0.416 61 H N 3.050 122.173 119.070 0.088 0.000 2.544 61 H HA 0.271 4.827 4.556 0.000 0.000 0.365 61 H C -1.969 173.453 175.328 0.157 0.000 1.268 61 H CA -1.702 54.414 56.048 0.114 0.000 1.400 61 H CB 0.918 30.745 29.762 0.108 0.000 1.538 61 H HN 0.388 nan 8.280 nan 0.000 0.597 62 P HA 0.012 nan 4.420 nan 0.000 0.280 62 P C -0.191 177.270 177.300 0.267 0.000 1.244 62 P CA -0.277 63.023 63.100 0.335 0.000 0.784 62 P CB 0.953 32.944 31.700 0.485 0.000 0.913 63 T N -0.093 114.579 114.554 0.197 0.000 2.895 63 T HA 0.247 4.597 4.350 0.000 0.000 0.283 63 T C 0.031 174.810 174.700 0.130 0.000 1.014 63 T CA -0.768 61.422 62.100 0.149 0.000 1.037 63 T CB 0.374 69.309 68.868 0.113 0.000 1.006 63 T HN 0.199 nan 8.240 nan 0.000 0.468 64 D N 1.500 121.970 120.400 0.117 0.000 2.515 64 D HA 0.271 4.911 4.640 0.000 0.000 0.232 64 D C -0.225 176.113 176.300 0.065 0.000 1.157 64 D CA 0.281 54.340 54.000 0.099 0.000 0.871 64 D CB 0.598 41.448 40.800 0.082 0.000 1.200 64 D HN 0.504 nan 8.370 nan 0.000 0.466 65 L N 1.520 122.769 121.223 0.043 0.000 2.434 65 L HA 0.450 4.790 4.340 0.000 0.000 0.260 65 L C -1.491 175.369 176.870 -0.015 0.000 0.983 65 L CA -0.704 54.141 54.840 0.007 0.000 0.820 65 L CB 2.374 44.423 42.059 -0.017 0.000 1.361 65 L HN 0.137 nan 8.230 nan 0.000 0.410 66 V N 4.661 124.562 119.914 -0.022 0.000 2.525 66 V HA 0.798 4.918 4.120 0.000 0.000 0.299 66 V C -0.627 175.440 176.094 -0.045 0.000 1.034 66 V CA -0.360 61.921 62.300 -0.033 0.000 0.863 66 V CB 1.772 33.585 31.823 -0.018 0.000 0.999 66 V HN 0.721 nan 8.190 nan 0.000 0.423 67 V N 2.106 121.979 119.914 -0.069 0.000 3.130 67 V HA 0.699 4.819 4.120 0.000 0.000 0.310 67 V C -0.690 175.360 176.094 -0.074 0.000 1.158 67 V CA -1.310 60.947 62.300 -0.070 0.000 1.029 67 V CB 2.253 34.019 31.823 -0.095 0.000 1.057 67 V HN 0.714 nan 8.190 nan 0.000 0.436 68 K N 1.369 121.732 120.400 -0.061 0.000 2.174 68 K HA 0.375 4.696 4.320 0.000 0.000 0.275 68 K C -0.164 176.392 176.600 -0.072 0.000 1.015 68 K CA -0.633 55.619 56.287 -0.059 0.000 0.933 68 K CB 1.259 33.733 32.500 -0.044 0.000 1.025 68 K HN 0.781 nan 8.250 nan 0.000 0.463 69 K N 2.247 122.602 120.400 -0.074 0.000 2.578 69 K HA -0.259 4.061 4.320 0.000 0.000 0.279 69 K C -0.361 176.195 176.600 -0.073 0.000 0.983 69 K CA 1.244 57.482 56.287 -0.082 0.000 1.078 69 K CB -0.134 32.322 32.500 -0.072 0.000 0.852 69 K HN 0.816 nan 8.250 nan 0.000 0.490 70 N N 1.095 119.744 118.700 -0.084 0.000 2.909 70 N HA -0.193 4.547 4.740 0.000 0.000 0.242 70 N C -0.988 174.492 175.510 -0.050 0.000 0.975 70 N CA 0.785 53.794 53.050 -0.068 0.000 0.921 70 N CB -0.510 37.947 38.487 -0.049 0.000 1.112 70 N HN 0.673 nan 8.380 nan 0.000 0.581 71 E N 0.837 121.001 120.200 -0.060 0.000 2.250 71 E HA 0.370 4.720 4.350 0.000 0.000 0.265 71 E C -2.309 174.263 176.600 -0.045 0.000 1.033 71 E CA -1.736 54.644 56.400 -0.033 0.000 0.888 71 E CB 1.197 30.877 29.700 -0.032 0.000 1.151 71 E HN 0.018 nan 8.360 nan 0.000 0.412 72 P HA 0.259 nan 4.420 nan 0.000 0.278 72 P C -1.504 175.795 177.300 -0.002 0.000 1.258 72 P CA -0.314 62.799 63.100 0.022 0.000 0.811 72 P CB 1.133 32.962 31.700 0.215 0.000 1.063 73 A N 0.789 123.597 122.820 -0.021 0.000 2.520 73 A HA 0.697 5.017 4.320 0.000 0.000 0.298 73 A C -0.905 176.764 177.584 0.143 0.000 1.051 73 A CA -0.389 51.634 52.037 -0.023 0.000 0.690 73 A CB 1.172 19.991 19.000 -0.303 0.000 1.281 73 A HN 0.430 nan 8.150 nan 0.000 0.402 74 T N 2.018 116.633 114.554 0.103 0.000 2.893 74 T HA 0.643 4.993 4.350 0.000 0.000 0.293 74 T C -0.955 173.733 174.700 -0.020 0.000 1.027 74 T CA -0.323 61.825 62.100 0.080 0.000 0.988 74 T CB 1.053 69.992 68.868 0.118 0.000 1.043 74 T HN 0.500 nan 8.240 nan 0.000 0.461 75 L N 3.425 124.570 121.223 -0.131 0.000 2.372 75 L HA 0.487 4.827 4.340 0.000 0.000 0.274 75 L C -0.190 176.713 176.870 0.055 0.000 0.988 75 L CA -1.098 53.690 54.840 -0.087 0.000 0.833 75 L CB 1.504 43.378 42.059 -0.308 0.000 1.236 75 L HN 0.516 nan 8.230 nan 0.000 0.410 76 N N 1.414 120.230 118.700 0.193 0.000 2.483 76 N HA 0.291 5.032 4.740 0.000 0.000 0.269 76 N C -0.432 175.301 175.510 0.373 0.000 1.209 76 N CA -0.216 52.985 53.050 0.252 0.000 0.969 76 N CB 1.974 40.562 38.487 0.168 0.000 1.173 76 N HN 0.588 nan 8.380 nan 0.000 0.475 77 c N 0.599 119.364 118.600 0.276 0.000 3.079 77 c HA 0.319 4.889 4.570 0.000 0.000 0.246 77 c C 0.041 174.164 174.090 0.054 0.000 1.025 77 c CA -0.618 55.780 56.329 0.115 0.000 1.081 77 c CB -1.402 41.104 42.510 -0.006 0.000 1.757 77 c HN 0.718 nan 8.230 nan 0.000 0.646 78 K N 2.258 122.686 120.400 0.048 0.000 2.183 78 K HA 0.594 4.914 4.320 0.000 0.000 0.272 78 K C 0.269 176.862 176.600 -0.011 0.000 1.113 78 K CA 0.496 56.803 56.287 0.034 0.000 0.949 78 K CB -0.190 32.340 32.500 0.049 0.000 1.365 78 K HN 1.506 nan 8.250 nan 0.000 0.420 79 V N -2.251 117.648 119.914 -0.025 0.000 3.653 79 V HA 0.826 4.946 4.120 0.000 0.000 0.281 79 V C -0.225 175.857 176.094 -0.019 0.000 1.132 79 V CA -0.824 61.451 62.300 -0.042 0.000 0.915 79 V CB 1.767 33.553 31.823 -0.062 0.000 1.241 79 V HN 0.646 nan 8.190 nan 0.000 0.441 80 E N -0.369 119.819 120.200 -0.020 0.000 2.531 80 E HA 0.564 4.914 4.350 0.000 0.000 0.323 80 E C -0.580 176.014 176.600 -0.010 0.000 0.908 80 E CA 0.259 56.653 56.400 -0.009 0.000 0.792 80 E CB 1.162 30.861 29.700 -0.001 0.000 1.360 80 E HN 1.253 nan 8.360 nan 0.000 0.394 81 G N 0.678 109.470 108.800 -0.013 0.000 2.685 81 G HA2 0.773 4.734 3.960 0.000 0.000 0.298 81 G HA3 0.773 4.734 3.960 0.000 0.000 0.298 81 G C -1.096 173.793 174.900 -0.017 0.000 1.277 81 G CA -0.360 44.731 45.100 -0.016 0.000 0.986 81 G HN 0.390 nan 8.290 nan 0.000 0.487 82 K N 1.133 121.520 120.400 -0.022 0.000 2.656 82 K HA 0.772 5.092 4.320 0.000 0.000 0.241 82 K C -3.070 173.454 176.600 -0.126 0.000 0.967 82 K CA -1.466 54.803 56.287 -0.029 0.000 0.946 82 K CB 1.576 34.103 32.500 0.044 0.000 1.164 82 K HN 0.476 nan 8.250 nan 0.000 0.459 83 P HA 0.191 nan 4.420 nan 0.000 0.276 83 P C -0.621 176.628 177.300 -0.084 0.000 1.261 83 P CA -0.477 62.535 63.100 -0.148 0.000 0.800 83 P CB 0.508 32.087 31.700 -0.202 0.000 1.066 84 E N 1.783 121.951 120.200 -0.054 0.000 2.905 84 E HA -0.043 4.307 4.350 0.000 0.000 0.240 84 E C -1.737 174.840 176.600 -0.039 0.000 0.990 84 E CA -0.386 55.993 56.400 -0.035 0.000 0.954 84 E CB -1.180 28.506 29.700 -0.023 0.000 0.908 84 E HN 0.364 nan 8.360 nan 0.000 0.532 85 P HA 0.142 nan 4.420 nan 0.000 0.276 85 P C -0.260 177.025 177.300 -0.024 0.000 1.252 85 P CA -0.425 62.656 63.100 -0.033 0.000 0.802 85 P CB 0.533 32.215 31.700 -0.031 0.000 1.035 86 T N 1.779 116.320 114.554 -0.021 0.000 2.749 86 T HA 0.479 4.829 4.350 0.000 0.000 0.295 86 T C 0.630 175.315 174.700 -0.025 0.000 0.936 86 T CA -0.590 61.501 62.100 -0.016 0.000 1.060 86 T CB -0.476 68.386 68.868 -0.010 0.000 0.904 86 T HN 0.228 nan 8.240 nan 0.000 0.500 87 I N 2.452 123.002 120.570 -0.034 0.000 2.472 87 I HA 0.413 4.583 4.170 0.000 0.000 0.290 87 I C 0.462 176.521 176.117 -0.097 0.000 1.016 87 I CA -0.560 60.687 61.300 -0.088 0.000 1.348 87 I CB 1.525 39.465 38.000 -0.099 0.000 1.417 87 I HN 0.718 nan 8.210 nan 0.000 0.521 88 E N 4.590 124.688 120.200 -0.171 0.000 2.314 88 E HA 0.371 4.721 4.350 0.000 0.000 0.272 88 E C -1.980 174.402 176.600 -0.363 0.000 0.884 88 E CA -0.701 55.585 56.400 -0.190 0.000 0.753 88 E CB 1.720 31.345 29.700 -0.125 0.000 1.213 88 E HN 0.384 nan 8.360 nan 0.000 0.432 89 W N 3.183 124.257 121.300 -0.376 0.000 2.551 89 W HA 0.526 5.187 4.660 0.000 0.000 0.330 89 W C -0.764 175.308 176.519 -0.744 0.000 1.063 89 W CA -0.350 56.776 57.345 -0.365 0.000 1.222 89 W CB 1.005 30.324 29.460 -0.236 0.000 1.349 89 W HN 0.362 nan 8.180 nan 0.000 0.536 90 F N 2.275 122.048 119.950 -0.295 0.000 2.563 90 F HA 0.448 4.975 4.527 0.000 0.000 0.316 90 F C 0.047 175.384 175.800 -0.771 0.000 1.076 90 F CA -1.414 56.195 58.000 -0.652 0.000 0.921 90 F CB 1.940 40.252 39.000 -1.146 0.000 1.209 90 F HN -0.032 nan 8.300 nan 0.000 0.462 91 K N 2.601 122.725 120.400 -0.460 0.000 2.640 91 K HA 0.216 4.536 4.320 0.000 0.000 0.245 91 K C -1.289 175.101 176.600 -0.350 0.000 0.962 91 K CA -0.347 55.570 56.287 -0.615 0.000 0.896 91 K CB 0.938 33.010 32.500 -0.713 0.000 1.147 91 K HN 0.780 nan 8.250 nan 0.000 0.445 92 D N 3.778 124.059 120.400 -0.199 0.000 2.746 92 D HA -0.186 4.454 4.640 0.000 0.000 0.241 92 D C 0.752 177.138 176.300 0.144 0.000 1.140 92 D CA 1.738 55.783 54.000 0.074 0.000 0.707 92 D CB -1.179 39.617 40.800 -0.006 0.000 1.034 92 D HN 1.096 nan 8.370 nan 0.000 0.423 93 G N -0.768 108.225 108.800 0.322 0.000 2.284 93 G HA2 -0.357 3.603 3.960 0.000 0.000 0.261 93 G HA3 -0.357 3.603 3.960 0.000 0.000 0.261 93 G C 0.193 175.222 174.900 0.214 0.000 0.997 93 G CA 0.784 46.084 45.100 0.334 0.000 0.621 93 G HN 0.453 nan 8.290 nan 0.000 0.534 94 E N 1.546 121.815 120.200 0.116 0.000 2.248 94 E HA 0.504 4.854 4.350 0.000 0.000 0.272 94 E C -2.365 174.310 176.600 0.125 0.000 1.008 94 E CA -2.229 54.252 56.400 0.134 0.000 0.856 94 E CB 1.645 31.367 29.700 0.037 0.000 1.120 94 E HN 0.288 nan 8.360 nan 0.000 0.397 95 P HA 0.139 nan 4.420 nan 0.000 0.284 95 P C -0.341 176.782 177.300 -0.295 0.000 1.253 95 P CA -0.403 62.413 63.100 -0.474 0.000 0.800 95 P CB 0.916 32.375 31.700 -0.403 0.000 0.961 96 V N 3.130 122.847 119.914 -0.329 0.000 2.432 96 V HA 0.172 4.292 4.120 0.000 0.000 0.275 96 V C 1.015 177.012 176.094 -0.162 0.000 1.043 96 V CA -0.264 61.938 62.300 -0.162 0.000 0.925 96 V CB 0.851 32.627 31.823 -0.079 0.000 0.985 96 V HN 0.682 nan 8.190 nan 0.000 0.466 97 S N 3.350 118.975 115.700 -0.124 0.000 2.474 97 S HA 0.559 5.029 4.470 0.000 0.000 0.276 97 S C 0.062 174.585 174.600 -0.128 0.000 1.227 97 S CA -0.364 57.773 58.200 -0.105 0.000 1.050 97 S CB 0.958 64.117 63.200 -0.068 0.000 0.939 97 S HN 0.998 nan 8.310 nan 0.000 0.490 98 T N -0.120 114.365 114.554 -0.116 0.000 2.924 98 T HA 0.553 4.903 4.350 0.000 0.000 0.291 98 T C -0.540 174.117 174.700 -0.072 0.000 1.045 98 T CA -0.984 61.034 62.100 -0.136 0.000 1.015 98 T CB 0.634 69.407 68.868 -0.159 0.000 1.103 98 T HN 0.665 nan 8.240 nan 0.000 0.496 99 N N 1.606 120.274 118.700 -0.055 0.000 2.641 99 N HA -0.138 4.602 4.740 0.000 0.000 0.267 99 N C -0.555 174.949 175.510 -0.009 0.000 1.087 99 N CA 1.080 54.122 53.050 -0.013 0.000 0.731 99 N CB -1.027 37.461 38.487 0.002 0.000 0.886 99 N HN 0.900 nan 8.380 nan 0.000 0.547 100 E N -1.072 119.126 120.200 -0.003 0.000 2.454 100 E HA 0.523 4.873 4.350 0.000 0.000 0.279 100 E C 0.919 177.530 176.600 0.018 0.000 1.029 100 E CA -0.346 56.055 56.400 0.002 0.000 0.831 100 E CB 0.539 30.235 29.700 -0.006 0.000 1.405 100 E HN 0.153 nan 8.360 nan 0.000 0.463 101 K N 0.291 120.701 120.400 0.018 0.000 2.062 101 K HA -0.028 4.292 4.320 0.000 0.000 0.205 101 K C 2.014 178.637 176.600 0.039 0.000 1.051 101 K CA 1.959 58.262 56.287 0.027 0.000 0.941 101 K CB -1.057 31.453 32.500 0.018 0.000 0.719 101 K HN 0.388 nan 8.250 nan 0.000 0.440 102 K N 0.968 121.387 120.400 0.031 0.000 2.525 102 K HA 0.226 4.546 4.320 0.000 0.000 0.192 102 K C 1.218 177.852 176.600 0.057 0.000 1.029 102 K CA 0.753 57.062 56.287 0.036 0.000 1.029 102 K CB -0.540 31.973 32.500 0.022 0.000 0.814 102 K HN 0.521 nan 8.250 nan 0.000 0.503 103 S N 0.384 116.121 115.700 0.062 0.000 2.578 103 S HA 0.416 4.886 4.470 0.000 0.000 0.301 103 S C 0.382 175.060 174.600 0.129 0.000 1.091 103 S CA -0.399 57.847 58.200 0.077 0.000 1.032 103 S CB 0.719 63.908 63.200 -0.019 0.000 1.064 103 S HN 0.647 nan 8.310 nan 0.000 0.508 104 H N 2.401 121.434 119.070 -0.062 0.000 2.528 104 H HA 0.447 5.003 4.556 0.000 0.000 0.282 104 H C -0.286 174.904 175.328 -0.231 0.000 1.097 104 H CA -0.550 55.425 56.048 -0.122 0.000 1.121 104 H CB -0.159 29.426 29.762 -0.295 0.000 1.590 104 H HN 0.393 nan 8.280 nan 0.000 0.553 105 R N 0.860 121.057 120.500 -0.505 0.000 2.532 105 R HA 0.643 4.984 4.340 0.000 0.000 0.295 105 R C -0.907 175.196 176.300 -0.327 0.000 0.968 105 R CA -0.990 54.706 56.100 -0.673 0.000 0.916 105 R CB 2.936 32.736 30.300 -0.834 0.000 1.124 105 R HN -0.068 nan 8.270 nan 0.000 0.463 106 V N 1.792 121.513 119.914 -0.321 0.000 2.823 106 V HA 0.295 4.416 4.120 0.000 0.000 0.312 106 V C -0.533 175.449 176.094 -0.187 0.000 1.072 106 V CA -0.863 61.387 62.300 -0.082 0.000 0.937 106 V CB 1.972 33.928 31.823 0.222 0.000 1.013 106 V HN 0.688 nan 8.190 nan 0.000 0.430 107 Q N 3.218 122.994 119.800 -0.040 0.000 2.357 107 Q HA 0.500 4.840 4.340 0.000 0.000 0.266 107 Q C -1.061 175.066 176.000 0.212 0.000 1.021 107 Q CA -0.359 55.435 55.803 -0.015 0.000 0.784 107 Q CB 1.031 29.790 28.738 0.034 0.000 1.243 107 Q HN 0.699 nan 8.270 nan 0.000 0.465 108 F N 1.783 121.740 119.950 0.012 0.000 2.490 108 F HA 0.066 4.593 4.527 0.000 0.000 0.336 108 F C 1.938 177.750 175.800 0.020 0.000 1.178 108 F CA -0.057 57.942 58.000 -0.001 0.000 1.301 108 F CB 0.611 39.599 39.000 -0.021 0.000 1.175 108 F HN 0.716 nan 8.300 nan 0.000 0.593 109 K N 1.053 121.561 120.400 0.180 0.000 2.113 109 K HA -0.234 4.086 4.320 0.000 0.000 0.208 109 K C 1.099 177.764 176.600 0.109 0.000 1.047 109 K CA 2.010 58.352 56.287 0.091 0.000 0.928 109 K CB -1.211 31.300 32.500 0.018 0.000 0.716 109 K HN 0.761 nan 8.250 nan 0.000 0.446 110 D N -2.123 118.364 120.400 0.144 0.000 2.371 110 D HA 0.167 4.807 4.640 0.000 0.000 0.234 110 D C 1.195 177.586 176.300 0.152 0.000 1.049 110 D CA 0.968 55.046 54.000 0.129 0.000 0.907 110 D CB -0.354 40.524 40.800 0.130 0.000 0.891 110 D HN 0.751 nan 8.370 nan 0.000 0.531 111 G N -0.704 108.209 108.800 0.188 0.000 2.217 111 G HA2 -0.203 3.757 3.960 0.000 0.000 0.246 111 G HA3 -0.203 3.757 3.960 0.000 0.000 0.246 111 G C 0.543 175.679 174.900 0.393 0.000 0.990 111 G CA 0.174 45.408 45.100 0.224 0.000 0.627 111 G HN 0.872 nan 8.290 nan 0.000 0.522 112 A N 0.175 123.155 122.820 0.267 0.000 2.462 112 A HA 0.637 4.957 4.320 0.000 0.000 0.243 112 A C 0.270 177.722 177.584 -0.221 0.000 1.076 112 A CA 0.469 52.578 52.037 0.120 0.000 0.773 112 A CB 0.691 19.690 19.000 -0.001 0.000 1.010 112 A HN 1.562 nan 8.150 nan 0.000 0.493 113 L N 2.858 123.703 121.223 -0.630 0.000 2.276 113 L HA 0.687 5.028 4.340 0.000 0.000 0.286 113 L C -0.933 175.441 176.870 -0.826 0.000 1.061 113 L CA -0.182 53.992 54.840 -1.110 0.000 0.807 113 L CB 0.619 41.437 42.059 -2.068 0.000 1.177 113 L HN 0.555 nan 8.230 nan 0.000 0.429 114 F N 5.894 125.241 119.950 -1.006 0.000 2.518 114 F HA 0.624 5.151 4.527 0.000 0.000 0.323 114 F C -1.550 173.874 175.800 -0.626 0.000 1.129 114 F CA -1.066 56.475 58.000 -0.765 0.000 0.920 114 F CB 1.203 39.645 39.000 -0.930 0.000 1.160 114 F HN 0.308 nan 8.300 nan 0.000 0.440 115 F N 7.531 126.752 119.950 -1.216 0.000 2.361 115 F HA 0.270 4.797 4.527 0.000 0.000 0.364 115 F C 0.232 175.218 175.800 -1.357 0.000 1.117 115 F CA -0.864 56.497 58.000 -1.065 0.000 1.071 115 F CB 0.532 39.143 39.000 -0.647 0.000 1.188 115 F HN 0.548 nan 8.300 nan 0.000 0.464 116 Y N 0.017 119.749 120.300 -0.947 0.000 2.337 116 Y HA 0.264 4.814 4.550 0.000 0.000 0.293 116 Y C 0.812 176.631 175.900 -0.135 0.000 1.123 116 Y CA 0.278 58.107 58.100 -0.451 0.000 1.201 116 Y CB -0.067 38.385 38.460 -0.013 0.000 1.011 116 Y HN 0.237 nan 8.280 nan 0.000 0.545 117 R N 1.245 121.498 120.500 -0.412 0.000 2.576 117 R HA 0.186 4.527 4.340 0.000 0.000 0.283 117 R C -0.673 175.514 176.300 -0.188 0.000 1.493 117 R CA -0.231 55.741 56.100 -0.213 0.000 1.170 117 R CB 1.230 31.434 30.300 -0.160 0.000 1.189 117 R HN 0.192 nan 8.270 nan 0.000 0.542 118 T N 2.705 117.168 114.554 -0.152 0.000 2.946 118 T HA 0.186 4.536 4.350 0.000 0.000 0.311 118 T C 0.469 175.090 174.700 -0.132 0.000 1.063 118 T CA 0.565 62.569 62.100 -0.160 0.000 1.139 118 T CB 0.256 68.971 68.868 -0.254 0.000 0.994 118 T HN 0.373 nan 8.240 nan 0.000 0.547 119 M N 3.529 123.064 119.600 -0.108 0.000 2.602 119 M HA 0.403 4.883 4.480 0.000 0.000 0.312 119 M C -0.600 175.639 176.300 -0.101 0.000 1.181 119 M CA -0.833 54.385 55.300 -0.136 0.000 0.910 119 M CB 2.229 34.683 32.600 -0.244 0.000 1.723 119 M HN 0.552 nan 8.290 nan 0.000 0.459 120 Q N 1.009 120.753 119.800 -0.095 0.000 3.693 120 Q HA 0.420 4.761 4.340 0.000 0.000 0.226 120 Q C -1.143 174.818 176.000 -0.066 0.000 0.757 120 Q CA -0.129 55.630 55.803 -0.073 0.000 0.891 120 Q CB 0.782 29.476 28.738 -0.074 0.000 1.561 120 Q HN 0.947 nan 8.270 nan 0.000 0.390 121 G N -0.705 108.054 108.800 -0.067 0.000 3.212 121 G HA2 0.556 4.516 3.960 0.000 0.000 0.188 121 G HA3 0.556 4.516 3.960 0.000 0.000 0.188 121 G C 0.357 175.228 174.900 -0.048 0.000 1.254 121 G CA 0.173 45.238 45.100 -0.058 0.000 0.957 121 G HN 0.249 nan 8.290 nan 0.000 0.596 122 K N -0.918 119.456 120.400 -0.044 0.000 2.116 122 K HA 0.298 4.618 4.320 0.000 0.000 0.203 122 K C 2.454 179.032 176.600 -0.036 0.000 1.052 122 K CA 1.989 58.255 56.287 -0.035 0.000 0.952 122 K CB -1.268 31.214 32.500 -0.030 0.000 0.729 122 K HN 0.841 nan 8.250 nan 0.000 0.446 123 K N 1.584 121.957 120.400 -0.046 0.000 1.987 123 K HA 0.002 4.322 4.320 0.000 0.000 0.222 123 K C 1.099 177.672 176.600 -0.045 0.000 1.029 123 K CA 1.370 57.629 56.287 -0.047 0.000 1.011 123 K CB -0.607 31.854 32.500 -0.064 0.000 0.769 123 K HN 0.728 nan 8.250 nan 0.000 0.444 124 E N 0.695 120.855 120.200 -0.068 0.000 2.242 124 E HA 0.386 4.736 4.350 0.000 0.000 0.275 124 E C -1.025 175.553 176.600 -0.036 0.000 1.002 124 E CA -0.621 55.751 56.400 -0.047 0.000 0.841 124 E CB 1.426 31.078 29.700 -0.080 0.000 1.109 124 E HN 0.415 nan 8.360 nan 0.000 0.394 125 Q N 1.597 121.400 119.800 0.003 0.000 2.347 125 Q HA 0.178 4.518 4.340 0.000 0.000 0.265 125 Q C -0.768 175.256 176.000 0.040 0.000 1.024 125 Q CA -0.251 55.552 55.803 0.001 0.000 0.731 125 Q CB 1.426 30.159 28.738 -0.009 0.000 1.245 125 Q HN 0.375 nan 8.270 nan 0.000 0.472 126 D N 1.434 121.857 120.400 0.038 0.000 2.234 126 D HA -0.006 4.635 4.640 0.000 0.000 0.205 126 D C 0.547 176.877 176.300 0.050 0.000 0.962 126 D CA 0.627 54.665 54.000 0.064 0.000 0.855 126 D CB 0.178 40.924 40.800 -0.092 0.000 0.951 126 D HN 0.657 nan 8.370 nan 0.000 0.500 127 G N -0.526 108.270 108.800 -0.008 0.000 2.340 127 G HA2 0.451 4.411 3.960 0.000 0.000 0.245 127 G HA3 0.451 4.411 3.960 0.000 0.000 0.245 127 G C 0.410 175.316 174.900 0.010 0.000 1.294 127 G CA 0.468 45.571 45.100 0.005 0.000 0.896 127 G HN 0.326 nan 8.290 nan 0.000 0.522 128 G N 0.815 109.632 108.800 0.028 0.000 2.325 128 G HA2 0.405 4.365 3.960 0.000 0.000 0.295 128 G HA3 0.405 4.365 3.960 0.000 0.000 0.295 128 G C -1.600 173.263 174.900 -0.062 0.000 1.274 128 G CA -0.749 44.296 45.100 -0.092 0.000 0.857 128 G HN 0.648 nan 8.290 nan 0.000 0.499 129 E N -0.398 119.732 120.200 -0.116 0.000 2.156 129 E HA 0.692 5.042 4.350 0.000 0.000 0.279 129 E C -1.531 175.038 176.600 -0.052 0.000 0.965 129 E CA -0.267 56.186 56.400 0.089 0.000 0.789 129 E CB 0.935 30.788 29.700 0.254 0.000 1.098 129 E HN 0.362 nan 8.360 nan 0.000 0.397 130 Y N 2.684 123.136 120.300 0.253 0.000 2.536 130 Y HA 0.689 5.239 4.550 0.000 0.000 0.347 130 Y C -0.736 175.411 175.900 0.412 0.000 1.000 130 Y CA -0.699 57.533 58.100 0.220 0.000 1.051 130 Y CB 1.459 40.060 38.460 0.234 0.000 1.259 130 Y HN 0.603 nan 8.280 nan 0.000 0.468 131 W N 0.711 122.257 121.300 0.410 0.000 3.161 131 W HA 0.619 5.279 4.660 0.000 0.000 0.314 131 W C -2.110 174.359 176.519 -0.082 0.000 1.245 131 W CA -1.805 55.611 57.345 0.119 0.000 1.191 131 W CB -0.233 29.119 29.460 -0.179 0.000 1.392 131 W HN 0.770 nan 8.180 nan 0.000 0.568 132 c N 0.547 118.990 118.600 -0.262 0.000 2.630 132 c HA 0.966 5.536 4.570 0.000 0.000 0.346 132 c C -0.417 173.632 174.090 -0.070 0.000 1.245 132 c CA -1.055 54.910 56.329 -0.607 0.000 1.804 132 c CB 1.019 42.738 42.510 -1.318 0.000 2.279 132 c HN 0.789 nan 8.230 nan 0.000 0.498 133 V N 1.048 120.920 119.914 -0.070 0.000 2.612 133 V HA 0.672 4.792 4.120 0.000 0.000 0.301 133 V C 0.125 176.211 176.094 -0.013 0.000 1.059 133 V CA -0.263 62.068 62.300 0.050 0.000 0.886 133 V CB 1.202 33.147 31.823 0.204 0.000 1.007 133 V HN 1.368 nan 8.190 nan 0.000 0.426 134 A N 4.810 127.613 122.820 -0.029 0.000 2.294 134 A HA 0.689 5.009 4.320 0.000 0.000 0.316 134 A C -0.030 177.548 177.584 -0.010 0.000 1.359 134 A CA -0.415 51.602 52.037 -0.033 0.000 0.956 134 A CB 0.159 19.129 19.000 -0.049 0.000 1.155 134 A HN 0.764 nan 8.150 nan 0.000 0.544 135 K N 2.973 123.372 120.400 -0.002 0.000 2.307 135 K HA 0.383 4.703 4.320 0.000 0.000 0.263 135 K C -0.599 175.994 176.600 -0.011 0.000 0.973 135 K CA -0.721 55.567 56.287 0.003 0.000 0.846 135 K CB 1.547 34.060 32.500 0.021 0.000 1.100 135 K HN 0.908 nan 8.250 nan 0.000 0.438 136 N N 0.401 119.090 118.700 -0.019 0.000 3.229 136 N HA 0.259 4.999 4.740 0.000 0.000 0.315 136 N C 0.940 176.424 175.510 -0.043 0.000 1.520 136 N CA -0.592 52.435 53.050 -0.039 0.000 0.769 136 N CB 0.254 38.707 38.487 -0.056 0.000 1.766 136 N HN 0.292 nan 8.380 nan 0.000 0.618 137 R N -0.372 120.081 120.500 -0.079 0.000 2.204 137 R HA -0.053 4.287 4.340 0.000 0.000 0.253 137 R C 1.436 177.716 176.300 -0.032 0.000 1.172 137 R CA 2.505 58.555 56.100 -0.083 0.000 0.994 137 R CB -1.787 28.393 30.300 -0.200 0.000 0.874 137 R HN 0.422 nan 8.270 nan 0.000 0.462 138 V N -1.704 118.196 119.914 -0.024 0.000 6.582 138 V HA 0.620 4.740 4.120 0.000 0.000 0.182 138 V C 1.956 178.057 176.094 0.010 0.000 1.603 138 V CA -0.046 62.263 62.300 0.014 0.000 0.882 138 V CB -0.033 31.806 31.823 0.027 0.000 1.675 138 V HN 0.599 nan 8.190 nan 0.000 0.349 139 G N -0.493 108.314 108.800 0.012 0.000 2.695 139 G HA2 0.585 4.546 3.960 0.000 0.000 0.213 139 G HA3 0.585 4.546 3.960 0.000 0.000 0.213 139 G C -0.710 174.193 174.900 0.005 0.000 1.406 139 G CA -0.092 45.013 45.100 0.009 0.000 1.049 139 G HN 0.755 nan 8.290 nan 0.000 0.573 140 Q N -2.729 117.074 119.800 0.005 0.000 2.615 140 Q HA 0.734 5.074 4.340 0.000 0.000 0.298 140 Q C -1.404 174.597 176.000 0.002 0.000 1.023 140 Q CA -1.203 54.602 55.803 0.004 0.000 0.768 140 Q CB 2.152 30.896 28.738 0.011 0.000 1.500 140 Q HN 1.029 nan 8.270 nan 0.000 0.441 141 A N 0.684 123.505 122.820 0.001 0.000 2.520 141 A HA 0.664 4.985 4.320 0.000 0.000 0.298 141 A C -1.433 176.155 177.584 0.007 0.000 1.051 141 A CA -0.600 51.437 52.037 -0.000 0.000 0.690 141 A CB 2.134 21.126 19.000 -0.013 0.000 1.281 141 A HN 0.433 nan 8.150 nan 0.000 0.402 142 V N 2.017 121.945 119.914 0.023 0.000 2.555 142 V HA 0.639 4.760 4.120 0.000 0.000 0.302 142 V C 0.638 176.787 176.094 0.092 0.000 1.038 142 V CA -0.227 62.105 62.300 0.053 0.000 0.887 142 V CB 1.970 33.803 31.823 0.017 0.000 0.991 142 V HN 1.162 nan 8.190 nan 0.000 0.434 143 S N 4.727 120.508 115.700 0.135 0.000 2.610 143 S HA 0.588 5.058 4.470 0.000 0.000 0.273 143 S C -0.025 174.815 174.600 0.400 0.000 1.274 143 S CA -0.802 57.556 58.200 0.263 0.000 1.023 143 S CB 0.818 64.096 63.200 0.130 0.000 0.962 143 S HN 0.632 nan 8.310 nan 0.000 0.523 144 R N 1.061 121.887 120.500 0.543 0.000 2.679 144 R HA 0.187 4.527 4.340 0.000 0.000 0.268 144 R C -0.247 176.292 176.300 0.399 0.000 1.044 144 R CA -0.195 56.049 56.100 0.241 0.000 1.105 144 R CB 0.074 30.341 30.300 -0.055 0.000 0.989 144 R HN 0.663 nan 8.270 nan 0.000 0.447 145 H N -0.023 119.110 119.070 0.104 0.000 2.771 145 H HA 0.327 4.883 4.556 0.000 0.000 0.364 145 H C -0.158 175.321 175.328 0.252 0.000 1.133 145 H CA 0.111 56.301 56.048 0.237 0.000 1.423 145 H CB 0.937 30.774 29.762 0.126 0.000 1.425 145 H HN 0.680 nan 8.280 nan 0.000 0.606 146 A N 1.222 124.301 122.820 0.431 0.000 2.454 146 A HA 0.626 4.946 4.320 0.000 0.000 0.302 146 A C -0.678 177.103 177.584 0.329 0.000 1.079 146 A CA -0.540 51.696 52.037 0.331 0.000 0.731 146 A CB 1.171 20.368 19.000 0.329 0.000 1.299 146 A HN 0.720 nan 8.150 nan 0.000 0.413 147 S N 0.819 116.662 115.700 0.237 0.000 2.478 147 S HA 0.639 5.109 4.470 0.000 0.000 0.312 147 S C -0.908 173.790 174.600 0.163 0.000 1.094 147 S CA -0.549 57.776 58.200 0.208 0.000 1.081 147 S CB 1.143 64.429 63.200 0.143 0.000 1.007 147 S HN 1.273 nan 8.310 nan 0.000 0.475 148 L N 2.983 124.323 121.223 0.196 0.000 2.287 148 L HA 0.550 4.890 4.340 0.000 0.000 0.287 148 L C -0.612 176.277 176.870 0.031 0.000 1.022 148 L CA 0.042 54.927 54.840 0.075 0.000 0.814 148 L CB 1.248 43.322 42.059 0.025 0.000 1.217 148 L HN 0.855 nan 8.230 nan 0.000 0.420 149 Q N 5.366 125.155 119.800 -0.018 0.000 2.353 149 Q HA 0.558 4.898 4.340 0.000 0.000 0.268 149 Q C -1.271 174.691 176.000 -0.064 0.000 1.045 149 Q CA -0.894 54.892 55.803 -0.028 0.000 0.811 149 Q CB 2.826 31.558 28.738 -0.010 0.000 1.305 149 Q HN 0.484 nan 8.270 nan 0.000 0.447 150 I N 1.992 122.521 120.570 -0.068 0.000 2.330 150 I HA 0.403 4.573 4.170 0.000 0.000 0.289 150 I C 0.240 176.319 176.117 -0.064 0.000 1.001 150 I CA -0.558 60.692 61.300 -0.083 0.000 1.193 150 I CB 0.568 38.508 38.000 -0.101 0.000 1.345 150 I HN 0.614 nan 8.210 nan 0.000 0.461 151 A N 6.893 129.677 122.820 -0.060 0.000 2.371 151 A HA 0.682 5.002 4.320 0.000 0.000 0.257 151 A C 0.051 177.601 177.584 -0.056 0.000 1.089 151 A CA -0.229 51.777 52.037 -0.052 0.000 0.794 151 A CB 0.824 19.797 19.000 -0.046 0.000 1.029 151 A HN 0.839 nan 8.150 nan 0.000 0.488 152 V N -0.386 119.495 119.914 -0.056 0.000 3.120 152 V HA 0.819 4.939 4.120 0.000 0.000 0.303 152 V C -1.388 174.666 176.094 -0.066 0.000 1.238 152 V CA -0.820 61.444 62.300 -0.060 0.000 1.008 152 V CB 1.709 33.496 31.823 -0.060 0.000 1.064 152 V HN 1.401 nan 8.190 nan 0.000 0.434 153 L N 3.248 124.428 121.223 -0.072 0.000 2.628 153 L HA 0.612 4.952 4.340 0.000 0.000 0.258 153 L C 0.049 176.862 176.870 -0.096 0.000 1.027 153 L CA -0.218 54.567 54.840 -0.091 0.000 0.910 153 L CB 1.306 43.312 42.059 -0.089 0.000 1.157 153 L HN 0.892 nan 8.230 nan 0.000 0.452 154 R N 1.589 122.027 120.500 -0.102 0.000 2.919 154 R HA 0.170 4.510 4.340 0.000 0.000 0.271 154 R C -0.520 175.713 176.300 -0.111 0.000 0.995 154 R CA 0.391 56.434 56.100 -0.095 0.000 1.158 154 R CB 0.222 30.465 30.300 -0.094 0.000 1.071 154 R HN 0.691 nan 8.270 nan 0.000 0.476 155 D N 0.155 120.507 120.400 -0.079 0.000 2.513 155 D HA 0.298 4.938 4.640 0.000 0.000 0.295 155 D C -1.024 175.265 176.300 -0.019 0.000 1.202 155 D CA -0.429 53.536 54.000 -0.059 0.000 0.849 155 D CB 0.492 41.276 40.800 -0.026 0.000 1.116 155 D HN 0.134 nan 8.370 nan 0.000 0.502 156 D N 0.976 121.351 120.400 -0.043 0.000 2.251 156 D HA 0.053 4.693 4.640 0.000 0.000 0.210 156 D C -0.792 175.525 176.300 0.028 0.000 1.304 156 D CA -0.365 53.659 54.000 0.040 0.000 0.912 156 D CB 0.464 41.274 40.800 0.016 0.000 1.553 156 D HN 0.014 nan 8.370 nan 0.000 0.526 157 F N 1.314 121.239 119.950 -0.042 0.000 2.563 157 F HA 0.153 4.680 4.527 0.000 0.000 0.363 157 F C 2.316 178.099 175.800 -0.028 0.000 1.123 157 F CA 0.338 58.311 58.000 -0.045 0.000 1.307 157 F CB 0.526 39.491 39.000 -0.058 0.000 1.115 157 F HN 0.459 nan 8.300 nan 0.000 0.592 158 R N 1.908 122.475 120.500 0.110 0.000 2.083 158 R HA 0.111 4.451 4.340 0.000 0.000 0.237 158 R C 0.309 176.667 176.300 0.097 0.000 1.137 158 R CA 1.904 58.047 56.100 0.072 0.000 0.951 158 R CB -1.123 29.201 30.300 0.040 0.000 0.851 158 R HN 0.421 nan 8.270 nan 0.000 0.434 159 V N -0.416 119.578 119.914 0.134 0.000 2.925 159 V HA 0.505 4.625 4.120 0.000 0.000 0.311 159 V C -1.263 174.892 176.094 0.101 0.000 1.104 159 V CA -0.973 61.389 62.300 0.103 0.000 0.954 159 V CB 2.075 33.951 31.823 0.088 0.000 1.022 159 V HN 0.614 nan 8.190 nan 0.000 0.427 160 E N 4.290 124.510 120.200 0.033 0.000 2.248 160 E HA 0.549 4.899 4.350 0.000 0.000 0.267 160 E C -2.692 173.906 176.600 -0.004 0.000 0.877 160 E CA -2.063 54.296 56.400 -0.068 0.000 0.759 160 E CB 2.677 32.295 29.700 -0.136 0.000 1.182 160 E HN 0.524 nan 8.360 nan 0.000 0.418 161 P HA 0.085 nan 4.420 nan 0.000 0.266 161 P C -1.277 176.072 177.300 0.082 0.000 1.195 161 P CA 0.063 63.239 63.100 0.128 0.000 0.768 161 P CB 0.624 32.501 31.700 0.295 0.000 0.838 162 K N 2.375 122.823 120.400 0.079 0.000 2.345 162 K HA 0.266 4.586 4.320 0.000 0.000 0.255 162 K C -0.111 176.529 176.600 0.066 0.000 0.934 162 K CA -0.749 55.575 56.287 0.061 0.000 0.801 162 K CB 0.454 32.979 32.500 0.041 0.000 1.137 162 K HN 0.479 nan 8.250 nan 0.000 0.424 163 D N 2.136 122.577 120.400 0.068 0.000 2.836 163 D HA -0.009 4.631 4.640 0.000 0.000 0.220 163 D C -0.274 176.055 176.300 0.048 0.000 1.094 163 D CA 1.300 55.339 54.000 0.065 0.000 0.820 163 D CB 0.461 41.291 40.800 0.050 0.000 1.171 163 D HN 0.523 nan 8.370 nan 0.000 0.507 164 T N 1.017 115.600 114.554 0.048 0.000 2.952 164 T HA 0.699 5.049 4.350 0.000 0.000 0.305 164 T C 0.288 175.002 174.700 0.023 0.000 1.064 164 T CA -0.782 61.333 62.100 0.026 0.000 1.008 164 T CB 1.725 70.598 68.868 0.009 0.000 1.078 164 T HN 0.545 nan 8.240 nan 0.000 0.459 165 R N 0.728 121.236 120.500 0.014 0.000 2.711 165 R HA 1.019 5.359 4.340 0.000 0.000 0.284 165 R C -1.156 175.145 176.300 0.002 0.000 0.968 165 R CA -0.861 55.245 56.100 0.011 0.000 0.924 165 R CB 1.562 31.868 30.300 0.010 0.000 1.162 165 R HN 0.730 nan 8.270 nan 0.000 0.465 166 V N -0.222 119.692 119.914 0.000 0.000 3.278 166 V HA 0.781 4.901 4.120 0.000 0.000 0.288 166 V C -0.968 175.124 176.094 -0.004 0.000 1.514 166 V CA -0.215 62.082 62.300 -0.006 0.000 1.051 166 V CB 2.204 34.017 31.823 -0.015 0.000 1.163 166 V HN 1.644 nan 8.190 nan 0.000 0.458 167 A N 3.234 126.050 122.820 -0.006 0.000 2.354 167 A HA 0.785 5.105 4.320 0.000 0.000 0.269 167 A C 0.483 178.064 177.584 -0.006 0.000 1.109 167 A CA 0.434 52.468 52.037 -0.005 0.000 0.800 167 A CB 0.621 19.618 19.000 -0.005 0.000 1.045 167 A HN 1.837 nan 8.150 nan 0.000 0.489 168 K N 0.925 121.323 120.400 -0.003 0.000 2.552 168 K HA 0.401 4.721 4.320 0.000 0.000 0.276 168 K C 1.402 177.999 176.600 -0.006 0.000 0.960 168 K CA 0.632 56.917 56.287 -0.003 0.000 0.961 168 K CB -0.773 31.727 32.500 -0.001 0.000 0.902 168 K HN 2.649 nan 8.250 nan 0.000 0.515 169 G N 0.585 109.381 108.800 -0.006 0.000 2.323 169 G HA2 -0.206 3.754 3.960 0.000 0.000 0.292 169 G HA3 -0.206 3.754 3.960 0.000 0.000 0.292 169 G C 0.034 174.928 174.900 -0.011 0.000 1.040 169 G CA 0.783 45.879 45.100 -0.008 0.000 0.942 169 G HN 0.861 nan 8.290 nan 0.000 0.506 170 E N -1.620 118.571 120.200 -0.015 0.000 2.446 170 E HA 0.605 4.956 4.350 0.000 0.000 0.267 170 E C -0.587 175.996 176.600 -0.029 0.000 0.955 170 E CA -0.652 55.736 56.400 -0.020 0.000 0.842 170 E CB 1.702 31.392 29.700 -0.018 0.000 1.504 170 E HN 0.094 nan 8.360 nan 0.000 0.438 171 T N -0.094 114.440 114.554 -0.032 0.000 2.824 171 T HA 0.661 5.011 4.350 0.000 0.000 0.280 171 T C -1.266 173.401 174.700 -0.055 0.000 0.995 171 T CA -0.321 61.752 62.100 -0.045 0.000 1.009 171 T CB 0.751 69.596 68.868 -0.039 0.000 0.955 171 T HN 0.458 nan 8.240 nan 0.000 0.452 172 A N 4.339 127.111 122.820 -0.081 0.000 2.393 172 A HA 0.795 5.115 4.320 0.000 0.000 0.306 172 A C -1.438 176.066 177.584 -0.134 0.000 1.050 172 A CA -0.723 51.255 52.037 -0.099 0.000 0.724 172 A CB 1.467 20.399 19.000 -0.114 0.000 1.248 172 A HN 0.760 nan 8.150 nan 0.000 0.424 173 L N 3.004 124.157 121.223 -0.117 0.000 2.372 173 L HA 0.558 4.899 4.340 0.000 0.000 0.273 173 L C -1.343 175.451 176.870 -0.126 0.000 0.989 173 L CA -0.181 54.584 54.840 -0.125 0.000 0.841 173 L CB 1.121 43.139 42.059 -0.069 0.000 1.225 173 L HN 0.635 nan 8.230 nan 0.000 0.414 174 L N 4.977 126.069 121.223 -0.219 0.000 2.257 174 L HA 0.435 4.775 4.340 0.000 0.000 0.290 174 L C 0.169 177.056 176.870 0.027 0.000 1.044 174 L CA -0.486 54.256 54.840 -0.164 0.000 0.810 174 L CB 1.070 42.862 42.059 -0.445 0.000 1.193 174 L HN 0.597 nan 8.230 nan 0.000 0.425 175 E N 2.258 122.536 120.200 0.129 0.000 2.354 175 E HA 0.285 4.635 4.350 0.000 0.000 0.269 175 E C -0.790 175.987 176.600 0.296 0.000 1.036 175 E CA -0.290 56.224 56.400 0.190 0.000 0.876 175 E CB 1.931 31.696 29.700 0.109 0.000 1.009 175 E HN 0.464 nan 8.360 nan 0.000 0.416 176 c N 2.301 121.065 118.600 0.273 0.000 2.817 176 c HA 0.532 5.102 4.570 0.000 0.000 0.385 176 c C -0.257 173.936 174.090 0.172 0.000 1.050 176 c CA -0.363 56.078 56.329 0.187 0.000 1.245 176 c CB 0.029 42.587 42.510 0.079 0.000 1.706 176 c HN 0.835 nan 8.230 nan 0.000 0.488 177 G N 7.118 116.030 108.800 0.187 0.000 2.716 177 G HA2 0.585 4.545 3.960 0.000 0.000 0.333 177 G HA3 0.585 4.545 3.960 0.000 0.000 0.333 177 G C -2.572 172.416 174.900 0.147 0.000 1.168 177 G CA -0.887 44.296 45.100 0.139 0.000 1.064 177 G HN 0.658 nan 8.290 nan 0.000 0.479 178 P HA 0.141 nan 4.420 nan 0.000 0.267 178 P C -2.476 174.643 177.300 -0.301 0.000 1.200 178 P CA -0.942 62.023 63.100 -0.225 0.000 0.772 178 P CB 1.184 32.787 31.700 -0.161 0.000 0.855 179 P HA 0.150 nan 4.420 nan 0.000 0.274 179 P C -0.238 176.931 177.300 -0.219 0.000 1.231 179 P CA -0.206 62.694 63.100 -0.334 0.000 0.790 179 P CB 0.710 32.160 31.700 -0.416 0.000 0.951 180 K N 0.789 121.104 120.400 -0.141 0.000 2.448 180 K HA 0.474 4.794 4.320 0.000 0.000 0.278 180 K C 0.740 177.277 176.600 -0.105 0.000 1.009 180 K CA 0.327 56.553 56.287 -0.102 0.000 0.995 180 K CB 0.075 32.532 32.500 -0.072 0.000 0.917 180 K HN 0.736 nan 8.250 nan 0.000 0.481 181 G N 1.495 110.242 108.800 -0.089 0.000 2.601 181 G HA2 0.572 4.532 3.960 0.000 0.000 0.291 181 G HA3 0.572 4.532 3.960 0.000 0.000 0.291 181 G C -2.037 172.825 174.900 -0.064 0.000 1.456 181 G CA -0.553 44.498 45.100 -0.082 0.000 0.804 181 G HN 0.411 nan 8.290 nan 0.000 0.499 182 I N 0.789 121.325 120.570 -0.057 0.000 2.649 182 I HA 0.534 4.704 4.170 0.000 0.000 0.289 182 I C -2.531 173.560 176.117 -0.043 0.000 1.222 182 I CA -2.195 59.078 61.300 -0.045 0.000 1.046 182 I CB 2.654 40.630 38.000 -0.040 0.000 1.272 182 I HN 0.280 nan 8.210 nan 0.000 0.425 183 P HA 0.011 nan 4.420 nan 0.000 0.269 183 P C -0.751 176.526 177.300 -0.038 0.000 1.205 183 P CA -0.082 62.999 63.100 -0.032 0.000 0.780 183 P CB 0.393 32.077 31.700 -0.026 0.000 0.858 184 E N 3.023 123.203 120.200 -0.033 0.000 2.585 184 E HA -0.030 4.320 4.350 0.000 0.000 0.252 184 E C -1.728 174.846 176.600 -0.043 0.000 0.981 184 E CA -0.698 55.679 56.400 -0.038 0.000 0.943 184 E CB -0.298 29.386 29.700 -0.028 0.000 0.923 184 E HN 0.332 nan 8.360 nan 0.000 0.486 185 P HA 0.074 nan 4.420 nan 0.000 0.274 185 P C -0.483 176.785 177.300 -0.054 0.000 1.256 185 P CA -0.281 62.778 63.100 -0.068 0.000 0.795 185 P CB 0.652 32.289 31.700 -0.105 0.000 1.038 186 T N -1.479 113.046 114.554 -0.049 0.000 2.863 186 T HA 0.603 4.953 4.350 0.000 0.000 0.285 186 T C -0.516 174.162 174.700 -0.037 0.000 1.009 186 T CA -0.848 61.233 62.100 -0.031 0.000 0.989 186 T CB 1.234 70.092 68.868 -0.017 0.000 1.004 186 T HN 0.249 nan 8.240 nan 0.000 0.455 187 L N 3.143 124.352 121.223 -0.024 0.000 2.325 187 L HA 0.835 5.176 4.340 0.000 0.000 0.278 187 L C -0.744 176.115 176.870 -0.018 0.000 1.023 187 L CA -1.007 53.807 54.840 -0.043 0.000 0.811 187 L CB 1.223 43.258 42.059 -0.041 0.000 1.249 187 L HN 0.891 nan 8.230 nan 0.000 0.431 188 I N -0.485 120.045 120.570 -0.067 0.000 2.894 188 I HA 0.565 4.735 4.170 0.000 0.000 0.302 188 I C -1.760 174.324 176.117 -0.055 0.000 1.188 188 I CA -0.658 60.651 61.300 0.015 0.000 1.014 188 I CB 1.974 39.992 38.000 0.030 0.000 1.242 188 I HN 0.576 nan 8.210 nan 0.000 0.430 189 W N 4.726 126.063 121.300 0.061 0.000 2.570 189 W HA 0.766 5.426 4.660 0.000 0.000 0.337 189 W C -0.597 175.981 176.519 0.100 0.000 1.067 189 W CA -0.472 56.925 57.345 0.087 0.000 1.229 189 W CB 1.767 31.294 29.460 0.113 0.000 1.355 189 W HN 0.263 nan 8.180 nan 0.000 0.555 190 I N 2.653 123.461 120.570 0.397 0.000 2.545 190 I HA 0.307 4.477 4.170 0.000 0.000 0.292 190 I C -0.482 175.827 176.117 0.320 0.000 1.040 190 I CA -1.308 60.155 61.300 0.273 0.000 1.068 190 I CB 2.046 40.129 38.000 0.139 0.000 1.251 190 I HN 0.219 nan 8.210 nan 0.000 0.424 191 K N 5.799 126.303 120.400 0.173 0.000 2.413 191 K HA 0.210 4.530 4.320 0.000 0.000 0.257 191 K C -0.815 175.762 176.600 -0.040 0.000 0.946 191 K CA -0.435 55.818 56.287 -0.056 0.000 0.823 191 K CB 0.978 33.373 32.500 -0.175 0.000 1.109 191 K HN 0.571 nan 8.250 nan 0.000 0.427 192 D N 3.892 124.227 120.400 -0.108 0.000 2.810 192 D HA -0.233 4.407 4.640 0.000 0.000 0.224 192 D C 0.776 177.060 176.300 -0.026 0.000 1.222 192 D CA 1.760 55.676 54.000 -0.139 0.000 0.698 192 D CB -0.839 39.862 40.800 -0.165 0.000 0.961 192 D HN 1.099 nan 8.370 nan 0.000 0.403 193 G N -1.972 106.882 108.800 0.089 0.000 2.417 193 G HA2 -0.361 3.599 3.960 0.000 0.000 0.233 193 G HA3 -0.361 3.599 3.960 0.000 0.000 0.233 193 G C 0.428 175.378 174.900 0.084 0.000 1.103 193 G CA 0.209 45.368 45.100 0.098 0.000 0.647 193 G HN 0.690 nan 8.290 nan 0.000 0.512 194 V N 3.055 123.007 119.914 0.064 0.000 2.432 194 V HA 0.537 4.657 4.120 0.000 0.000 0.275 194 V C -1.478 174.666 176.094 0.085 0.000 1.043 194 V CA -1.728 60.608 62.300 0.060 0.000 0.925 194 V CB 1.364 33.211 31.823 0.040 0.000 0.985 194 V HN 0.317 nan 8.190 nan 0.000 0.466 195 P HA 0.030 nan 4.420 nan 0.000 0.268 195 P C 0.915 178.282 177.300 0.113 0.000 1.204 195 P CA -0.184 62.976 63.100 0.101 0.000 0.768 195 P CB 1.196 32.940 31.700 0.073 0.000 0.842 196 L N 3.539 124.860 121.223 0.163 0.000 1.978 196 L HA -0.237 4.103 4.340 0.000 0.000 0.218 196 L C 1.518 178.449 176.870 0.103 0.000 1.075 196 L CA 2.543 57.479 54.840 0.161 0.000 0.767 196 L CB -1.534 40.659 42.059 0.223 0.000 0.890 196 L HN 0.336 nan 8.230 nan 0.000 0.434 197 D N -0.240 120.216 120.400 0.093 0.000 2.149 197 D HA -0.230 4.411 4.640 0.000 0.000 0.194 197 D C 1.741 178.065 176.300 0.040 0.000 1.001 197 D CA 1.549 55.584 54.000 0.059 0.000 0.849 197 D CB -0.184 40.648 40.800 0.053 0.000 0.939 197 D HN 0.379 nan 8.370 nan 0.000 0.449 198 D N -0.201 120.226 120.400 0.045 0.000 2.123 198 D HA -0.103 4.537 4.640 0.000 0.000 0.196 198 D C 2.177 178.494 176.300 0.028 0.000 0.992 198 D CA 0.549 54.568 54.000 0.032 0.000 0.833 198 D CB -0.232 40.590 40.800 0.036 0.000 0.954 198 D HN 0.243 nan 8.370 nan 0.000 0.455 199 L N 0.391 121.639 121.223 0.041 0.000 2.027 199 L HA -0.125 4.215 4.340 0.000 0.000 0.206 199 L C 2.276 179.160 176.870 0.023 0.000 1.074 199 L CA 1.108 55.971 54.840 0.038 0.000 0.745 199 L CB -0.433 41.658 42.059 0.054 0.000 0.898 199 L HN 0.010 nan 8.230 nan 0.000 0.433 200 K N 0.437 120.851 120.400 0.022 0.000 2.152 200 K HA -0.145 4.175 4.320 0.000 0.000 0.206 200 K C 2.143 178.721 176.600 -0.038 0.000 1.048 200 K CA 1.246 57.532 56.287 -0.001 0.000 0.933 200 K CB -0.251 32.252 32.500 0.006 0.000 0.721 200 K HN 0.279 nan 8.250 nan 0.000 0.447 201 A N 0.761 123.563 122.820 -0.030 0.000 2.076 201 A HA -0.144 4.176 4.320 0.000 0.000 0.220 201 A C 1.919 179.447 177.584 -0.093 0.000 1.160 201 A CA 1.375 53.379 52.037 -0.055 0.000 0.653 201 A CB -0.175 18.810 19.000 -0.026 0.000 0.801 201 A HN 0.152 nan 8.150 nan 0.000 0.455 202 M N -1.071 118.491 119.600 -0.064 0.000 2.491 202 M HA 0.157 4.637 4.480 0.000 0.000 0.259 202 M C 1.137 177.396 176.300 -0.068 0.000 1.163 202 M CA 0.273 55.542 55.300 -0.052 0.000 1.109 202 M CB -0.717 31.901 32.600 0.029 0.000 1.353 202 M HN 0.352 nan 8.290 nan 0.000 0.500 203 S N 0.393 116.059 115.700 -0.057 0.000 2.549 203 S HA 0.141 4.611 4.470 0.000 0.000 0.283 203 S C 0.189 174.718 174.600 -0.118 0.000 1.320 203 S CA -0.186 58.015 58.200 0.000 0.000 1.058 203 S CB 0.343 63.552 63.200 0.016 0.000 0.882 203 S HN 0.241 nan 8.310 nan 0.000 0.498 204 F N 3.195 123.150 119.950 0.009 0.000 2.639 204 F HA 0.358 4.885 4.527 0.000 0.000 0.300 204 F C 1.434 177.237 175.800 0.005 0.000 1.109 204 F CA -0.089 57.915 58.000 0.007 0.000 1.335 204 F CB 0.024 39.027 39.000 0.006 0.000 1.014 204 F HN 0.701 nan 8.300 nan 0.000 0.537 205 G N -0.110 108.761 108.800 0.117 0.000 2.531 205 G HA2 0.558 4.518 3.960 0.000 0.000 0.313 205 G HA3 0.558 4.518 3.960 0.000 0.000 0.313 205 G C -0.667 174.254 174.900 0.034 0.000 1.238 205 G CA -0.646 44.498 45.100 0.074 0.000 0.994 205 G HN 0.231 nan 8.290 nan 0.000 0.493 206 A N -0.037 122.798 122.820 0.024 0.000 2.451 206 A HA 0.434 4.754 4.320 0.000 0.000 0.266 206 A C 1.736 179.318 177.584 -0.002 0.000 1.119 206 A CA 0.498 52.540 52.037 0.008 0.000 0.786 206 A CB 0.183 19.187 19.000 0.007 0.000 1.061 206 A HN 1.432 nan 8.150 nan 0.000 0.503 207 S N 2.550 118.244 115.700 -0.010 0.000 2.400 207 S HA -0.220 4.250 4.470 0.000 0.000 0.232 207 S C 1.764 176.357 174.600 -0.013 0.000 1.025 207 S CA 1.633 59.825 58.200 -0.013 0.000 0.993 207 S CB -0.920 62.270 63.200 -0.017 0.000 0.808 207 S HN 1.167 nan 8.310 nan 0.000 0.478 208 S N 3.207 118.901 115.700 -0.011 0.000 2.461 208 S HA -0.236 4.234 4.470 0.000 0.000 0.246 208 S C 1.881 176.469 174.600 -0.019 0.000 1.007 208 S CA 1.304 59.496 58.200 -0.013 0.000 0.976 208 S CB -0.749 62.446 63.200 -0.008 0.000 0.763 208 S HN 0.915 nan 8.310 nan 0.000 0.508 209 R N 0.884 121.371 120.500 -0.020 0.000 2.100 209 R HA 0.171 4.511 4.340 0.000 0.000 0.220 209 R C 0.092 176.362 176.300 -0.050 0.000 1.091 209 R CA 0.623 56.705 56.100 -0.030 0.000 0.986 209 R CB -0.346 29.941 30.300 -0.021 0.000 0.888 209 R HN 0.324 nan 8.270 nan 0.000 0.444 210 V N 3.863 123.746 119.914 -0.051 0.000 2.239 210 V HA 0.270 4.390 4.120 0.000 0.000 0.267 210 V C -0.546 175.504 176.094 -0.073 0.000 1.056 210 V CA -0.821 61.429 62.300 -0.083 0.000 0.830 210 V CB 0.337 32.117 31.823 -0.070 0.000 1.090 210 V HN 0.346 nan 8.190 nan 0.000 0.459 211 R N 3.579 124.033 120.500 -0.077 0.000 2.670 211 R HA 0.738 5.078 4.340 0.000 0.000 0.289 211 R C -0.855 175.415 176.300 -0.051 0.000 0.965 211 R CA -0.892 55.181 56.100 -0.046 0.000 0.899 211 R CB 1.984 32.270 30.300 -0.024 0.000 1.173 211 R HN 0.358 nan 8.270 nan 0.000 0.456 212 I N 3.166 123.738 120.570 0.003 0.000 2.436 212 I HA 0.104 4.275 4.170 0.000 0.000 0.289 212 I C -0.276 175.872 176.117 0.052 0.000 1.083 212 I CA -0.444 60.892 61.300 0.059 0.000 1.372 212 I CB 1.335 39.433 38.000 0.163 0.000 1.408 212 I HN 0.391 nan 8.210 nan 0.000 0.516 213 V N 6.868 126.807 119.914 0.042 0.000 2.604 213 V HA 0.399 4.519 4.120 0.000 0.000 0.305 213 V C -0.733 175.391 176.094 0.051 0.000 1.043 213 V CA -0.248 62.072 62.300 0.033 0.000 0.888 213 V CB 1.689 33.516 31.823 0.006 0.000 0.995 213 V HN 0.884 nan 8.190 nan 0.000 0.429 214 D N 4.396 124.822 120.400 0.044 0.000 2.786 214 D HA -0.131 4.509 4.640 0.000 0.000 0.243 214 D C 0.822 177.157 176.300 0.058 0.000 1.084 214 D CA 1.211 55.238 54.000 0.044 0.000 0.731 214 D CB -1.442 39.383 40.800 0.041 0.000 1.079 214 D HN 1.728 nan 8.370 nan 0.000 0.435 215 G N -0.563 108.272 108.800 0.057 0.000 2.421 215 G HA2 0.065 4.025 3.960 0.000 0.000 0.300 215 G HA3 0.065 4.025 3.960 0.000 0.000 0.300 215 G C 1.190 176.139 174.900 0.082 0.000 0.974 215 G CA 1.465 46.599 45.100 0.057 0.000 1.062 215 G HN 1.477 nan 8.290 nan 0.000 0.514 216 G N -0.599 108.283 108.800 0.136 0.000 4.386 216 G HA2 -0.134 3.826 3.960 0.000 0.000 0.185 216 G HA3 -0.134 3.826 3.960 0.000 0.000 0.185 216 G C 0.236 175.360 174.900 0.373 0.000 1.725 216 G CA 0.104 45.324 45.100 0.200 0.000 0.941 216 G HN 0.639 nan 8.290 nan 0.000 0.315 217 N N 1.354 120.208 118.700 0.257 0.000 2.356 217 N HA 0.248 4.988 4.740 0.000 0.000 0.252 217 N C -0.615 174.966 175.510 0.119 0.000 1.241 217 N CA 0.299 53.483 53.050 0.225 0.000 0.861 217 N CB 1.816 40.362 38.487 0.099 0.000 1.075 217 N HN 0.367 nan 8.380 nan 0.000 0.461 218 L N 3.254 124.404 121.223 -0.122 0.000 2.264 218 L HA 0.379 4.719 4.340 0.000 0.000 0.289 218 L C -0.850 175.806 176.870 -0.357 0.000 1.044 218 L CA -0.671 53.876 54.840 -0.489 0.000 0.807 218 L CB 0.945 42.171 42.059 -1.389 0.000 1.192 218 L HN 0.382 nan 8.230 nan 0.000 0.425 219 L N 6.949 128.025 121.223 -0.246 0.000 2.295 219 L HA 0.605 4.945 4.340 0.000 0.000 0.285 219 L C -0.923 175.830 176.870 -0.195 0.000 1.035 219 L CA 0.113 54.846 54.840 -0.180 0.000 0.806 219 L CB 1.001 42.998 42.059 -0.103 0.000 1.214 219 L HN 0.571 nan 8.230 nan 0.000 0.426 220 I N 4.976 125.436 120.570 -0.182 0.000 2.563 220 I HA 0.256 4.426 4.170 0.000 0.000 0.276 220 I C -0.314 175.743 176.117 -0.100 0.000 1.074 220 I CA -0.357 60.848 61.300 -0.157 0.000 1.124 220 I CB 1.197 39.073 38.000 -0.206 0.000 1.225 220 I HN 0.676 nan 8.210 nan 0.000 0.482 221 S N 4.489 120.145 115.700 -0.073 0.000 2.562 221 S HA 0.386 4.856 4.470 0.000 0.000 0.275 221 S C 0.430 175.007 174.600 -0.038 0.000 1.281 221 S CA -0.629 57.541 58.200 -0.050 0.000 1.045 221 S CB 1.000 64.176 63.200 -0.040 0.000 0.962 221 S HN 0.672 nan 8.310 nan 0.000 0.503 222 N N -0.003 118.680 118.700 -0.029 0.000 2.699 222 N HA -0.119 4.621 4.740 0.000 0.000 0.257 222 N C -0.592 174.907 175.510 -0.019 0.000 1.077 222 N CA 0.339 53.377 53.050 -0.019 0.000 0.702 222 N CB -1.440 37.040 38.487 -0.013 0.000 0.886 222 N HN 0.571 nan 8.380 nan 0.000 0.549 223 V N 0.586 120.486 119.914 -0.023 0.000 2.763 223 V HA 0.008 4.128 4.120 0.000 0.000 0.306 223 V C 1.065 177.156 176.094 -0.005 0.000 1.059 223 V CA 0.613 62.901 62.300 -0.019 0.000 1.138 223 V CB 0.927 32.737 31.823 -0.022 0.000 0.940 223 V HN 0.264 nan 8.190 nan 0.000 0.489 224 E N 5.589 125.792 120.200 0.004 0.000 2.336 224 E HA 0.346 4.696 4.350 0.000 0.000 0.267 224 E C -1.726 174.884 176.600 0.016 0.000 0.906 224 E CA -1.813 54.593 56.400 0.010 0.000 0.781 224 E CB 2.108 31.816 29.700 0.014 0.000 1.261 224 E HN 0.386 nan 8.360 nan 0.000 0.436 225 P HA -0.239 nan 4.420 nan 0.000 0.217 225 P C 1.378 178.689 177.300 0.019 0.000 1.151 225 P CA 1.456 64.564 63.100 0.013 0.000 0.849 225 P CB 0.248 31.953 31.700 0.009 0.000 0.787 226 I N -0.024 120.559 120.570 0.022 0.000 2.439 226 I HA -0.156 4.014 4.170 0.000 0.000 0.251 226 I C 1.166 177.310 176.117 0.046 0.000 1.139 226 I CA 1.564 62.880 61.300 0.027 0.000 1.438 226 I CB -0.436 37.581 38.000 0.028 0.000 1.085 226 I HN -0.227 nan 8.210 nan 0.000 0.427 227 D N 1.777 122.213 120.400 0.059 0.000 2.389 227 D HA -0.161 4.479 4.640 0.000 0.000 0.221 227 D C 0.823 177.223 176.300 0.167 0.000 0.974 227 D CA 0.537 54.601 54.000 0.107 0.000 0.923 227 D CB -0.245 40.590 40.800 0.058 0.000 0.892 227 D HN 0.598 nan 8.370 nan 0.000 0.518 228 E N -0.322 119.934 120.200 0.094 0.000 2.373 228 E HA 0.399 4.749 4.350 0.000 0.000 0.263 228 E C 0.448 177.061 176.600 0.021 0.000 1.073 228 E CA -0.178 56.273 56.400 0.085 0.000 0.894 228 E CB 0.767 30.490 29.700 0.038 0.000 1.008 228 E HN 0.123 nan 8.360 nan 0.000 0.420 229 G N 2.501 111.295 108.800 -0.009 0.000 2.350 229 G HA2 -0.068 3.892 3.960 0.000 0.000 0.282 229 G HA3 -0.068 3.892 3.960 0.000 0.000 0.282 229 G C -1.447 173.317 174.900 -0.226 0.000 1.314 229 G CA -0.902 44.099 45.100 -0.163 0.000 0.915 229 G HN 0.553 nan 8.290 nan 0.000 0.499 230 N N 0.244 118.740 118.700 -0.340 0.000 2.426 230 N HA 0.573 5.313 4.740 0.000 0.000 0.275 230 N C -1.429 173.967 175.510 -0.189 0.000 1.019 230 N CA 0.068 52.969 53.050 -0.249 0.000 0.941 230 N CB 1.350 39.548 38.487 -0.482 0.000 1.123 230 N HN 0.385 nan 8.380 nan 0.000 0.486 231 Y N 0.663 121.169 120.300 0.344 0.000 2.429 231 Y HA 0.422 4.972 4.550 0.000 0.000 0.342 231 Y C 0.539 176.749 175.900 0.516 0.000 1.004 231 Y CA -0.646 57.730 58.100 0.459 0.000 1.075 231 Y CB 2.043 40.685 38.460 0.303 0.000 1.214 231 Y HN 0.263 nan 8.280 nan 0.000 0.455 232 K N 2.509 123.210 120.400 0.502 0.000 2.542 232 K HA 0.706 5.026 4.320 0.000 0.000 0.259 232 K C -1.639 174.769 176.600 -0.318 0.000 0.932 232 K CA -0.602 55.624 56.287 -0.102 0.000 0.820 232 K CB 1.579 33.624 32.500 -0.757 0.000 1.345 232 K HN 0.898 nan 8.250 nan 0.000 0.432 233 c N 2.058 120.214 118.600 -0.741 0.000 2.529 233 c HA 0.832 5.402 4.570 0.000 0.000 0.329 233 c C -0.181 173.667 174.090 -0.402 0.000 1.194 233 c CA -0.983 54.793 56.329 -0.921 0.000 1.779 233 c CB -0.209 41.404 42.510 -1.495 0.000 2.322 233 c HN 0.712 nan 8.230 nan 0.000 0.500 234 I N 1.961 122.391 120.570 -0.233 0.000 2.499 234 I HA 0.594 4.764 4.170 0.000 0.000 0.288 234 I C 0.307 176.412 176.117 -0.020 0.000 1.048 234 I CA -0.434 60.844 61.300 -0.035 0.000 1.062 234 I CB 1.706 39.670 38.000 -0.060 0.000 1.238 234 I HN 0.988 nan 8.210 nan 0.000 0.426 235 A N 5.813 128.632 122.820 -0.001 0.000 2.303 235 A HA 0.793 5.113 4.320 0.000 0.000 0.317 235 A C -0.658 176.872 177.584 -0.091 0.000 1.149 235 A CA -0.338 51.632 52.037 -0.111 0.000 0.822 235 A CB 1.591 20.417 19.000 -0.289 0.000 1.131 235 A HN 0.763 nan 8.150 nan 0.000 0.493 236 Q N 1.039 120.792 119.800 -0.079 0.000 2.352 236 Q HA 0.466 4.806 4.340 0.000 0.000 0.270 236 Q C -1.564 174.403 176.000 -0.054 0.000 1.006 236 Q CA -0.642 55.125 55.803 -0.060 0.000 0.880 236 Q CB 1.710 30.424 28.738 -0.039 0.000 1.392 236 Q HN 1.023 nan 8.270 nan 0.000 0.401 237 N N 2.108 120.778 118.700 -0.051 0.000 3.439 237 N HA 0.267 5.007 4.740 0.000 0.000 0.313 237 N C 0.173 175.661 175.510 -0.036 0.000 1.598 237 N CA -0.674 52.350 53.050 -0.043 0.000 0.830 237 N CB 0.044 38.501 38.487 -0.051 0.000 1.849 237 N HN 0.606 nan 8.380 nan 0.000 0.598 238 L N 0.017 121.221 121.223 -0.032 0.000 2.043 238 L HA -0.164 4.176 4.340 0.000 0.000 0.212 238 L C 2.098 178.950 176.870 -0.030 0.000 1.075 238 L CA 1.414 56.238 54.840 -0.027 0.000 0.752 238 L CB -0.655 41.388 42.059 -0.026 0.000 0.891 238 L HN 0.370 nan 8.230 nan 0.000 0.432 239 V N -0.739 119.153 119.914 -0.037 0.000 2.233 239 V HA -0.087 4.033 4.120 0.000 0.000 0.247 239 V C 1.302 177.376 176.094 -0.033 0.000 1.050 239 V CA 1.844 64.121 62.300 -0.038 0.000 1.010 239 V CB -0.809 30.986 31.823 -0.047 0.000 0.637 239 V HN 0.653 nan 8.190 nan 0.000 0.444 240 G N -1.238 107.539 108.800 -0.038 0.000 2.474 240 G HA2 0.483 4.443 3.960 0.000 0.000 0.234 240 G HA3 0.483 4.443 3.960 0.000 0.000 0.234 240 G C -0.723 174.154 174.900 -0.038 0.000 1.204 240 G CA 0.277 45.358 45.100 -0.032 0.000 0.939 240 G HN 0.499 nan 8.290 nan 0.000 0.491 241 T N -1.384 113.151 114.554 -0.032 0.000 2.906 241 T HA 0.813 5.163 4.350 0.000 0.000 0.295 241 T C -1.045 173.642 174.700 -0.021 0.000 1.061 241 T CA -0.875 61.206 62.100 -0.032 0.000 1.000 241 T CB 2.470 71.327 68.868 -0.019 0.000 1.103 241 T HN 0.560 nan 8.240 nan 0.000 0.486 242 R N 1.726 122.218 120.500 -0.013 0.000 2.513 242 R HA 0.470 4.810 4.340 0.000 0.000 0.301 242 R C -0.939 175.529 176.300 0.279 0.000 0.968 242 R CA -0.524 55.615 56.100 0.065 0.000 0.872 242 R CB 2.061 32.269 30.300 -0.153 0.000 1.177 242 R HN 0.793 nan 8.270 nan 0.000 0.444 243 E N 1.451 121.786 120.200 0.226 0.000 2.145 243 E HA 0.192 4.542 4.350 0.000 0.000 0.270 243 E C -0.056 176.404 176.600 -0.233 0.000 0.906 243 E CA -0.448 55.967 56.400 0.025 0.000 0.761 243 E CB 1.849 31.498 29.700 -0.086 0.000 1.116 243 E HN 0.611 nan 8.360 nan 0.000 0.408 244 S N 1.915 117.170 115.700 -0.742 0.000 2.617 244 S HA 0.224 4.694 4.470 0.000 0.000 0.259 244 S C 0.553 174.857 174.600 -0.493 0.000 1.301 244 S CA -0.862 56.729 58.200 -1.016 0.000 0.984 244 S CB 0.894 63.401 63.200 -1.155 0.000 0.954 244 S HN 0.452 nan 8.310 nan 0.000 0.572 245 S N -0.310 115.183 115.700 -0.345 0.000 2.645 245 S HA 0.390 4.860 4.470 0.000 0.000 0.266 245 S C -0.482 174.042 174.600 -0.125 0.000 1.258 245 S CA -0.739 57.358 58.200 -0.172 0.000 0.990 245 S CB -0.213 62.941 63.200 -0.077 0.000 0.967 245 S HN 0.676 nan 8.310 nan 0.000 0.556 246 Y N 0.102 120.382 120.300 -0.033 0.000 2.298 246 Y HA 0.493 5.043 4.550 0.000 0.000 0.329 246 Y C 0.681 176.609 175.900 0.047 0.000 1.293 246 Y CA 0.152 58.262 58.100 0.017 0.000 1.388 246 Y CB 0.981 39.447 38.460 0.010 0.000 1.309 246 Y HN 1.004 nan 8.280 nan 0.000 0.544 247 A N 0.961 123.994 122.820 0.355 0.000 2.459 247 A HA 0.681 5.001 4.320 0.000 0.000 0.296 247 A C -1.166 176.551 177.584 0.223 0.000 1.039 247 A CA -0.792 51.386 52.037 0.235 0.000 0.698 247 A CB 0.734 19.874 19.000 0.233 0.000 1.261 247 A HN 0.659 nan 8.150 nan 0.000 0.405 248 K N 1.117 121.596 120.400 0.132 0.000 2.201 248 K HA 0.688 5.008 4.320 0.000 0.000 0.278 248 K C -0.801 175.874 176.600 0.124 0.000 1.027 248 K CA -0.389 55.955 56.287 0.096 0.000 0.909 248 K CB 1.092 33.614 32.500 0.036 0.000 1.062 248 K HN 1.387 nan 8.250 nan 0.000 0.465 249 L N 3.228 124.548 121.223 0.162 0.000 2.276 249 L HA 0.556 4.897 4.340 0.000 0.000 0.286 249 L C -1.157 175.764 176.870 0.085 0.000 1.024 249 L CA -0.907 54.020 54.840 0.145 0.000 0.826 249 L CB 0.885 43.097 42.059 0.256 0.000 1.211 249 L HN 0.640 nan 8.230 nan 0.000 0.422 250 I N 5.818 126.418 120.570 0.049 0.000 2.321 250 I HA 0.346 4.516 4.170 0.000 0.000 0.291 250 I C -0.363 175.767 176.117 0.022 0.000 0.998 250 I CA -0.214 61.104 61.300 0.030 0.000 1.227 250 I CB 1.726 39.738 38.000 0.020 0.000 1.368 250 I HN 0.231 nan 8.210 nan 0.000 0.466 251 V N 7.008 126.934 119.914 0.020 0.000 2.439 251 V HA 0.373 4.493 4.120 0.000 0.000 0.282 251 V C 0.553 176.651 176.094 0.007 0.000 1.039 251 V CA -0.225 62.083 62.300 0.013 0.000 0.913 251 V CB 0.804 32.637 31.823 0.016 0.000 0.983 251 V HN 0.938 nan 8.190 nan 0.000 0.460 252 Q N 2.755 122.557 119.800 0.004 0.000 1.261 252 Q HA -0.199 4.141 4.340 0.000 0.000 0.355 252 Q C -0.531 175.470 176.000 0.002 0.000 0.992 252 Q CA 2.250 58.054 55.803 0.002 0.000 0.652 252 Q CB -0.755 27.983 28.738 0.002 0.000 4.564 252 Q HN 1.633 nan 8.270 nan 0.000 0.538 253 V N 0.000 119.915 119.914 0.001 0.000 2.409 253 V HA 0.000 4.120 4.120 0.000 0.000 0.244 253 V CA 0.000 nan 62.300 nan 0.000 1.235 253 V CB 0.000 nan 31.823 nan 0.000 1.184 253 V HN 0.000 nan 8.190 nan 0.000 0.556