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 2p26_1_A DATA FIRST_RESID 1 DATA SEQUENCE QEcTKFKVSS cREcIESGPG cTWcQKLNFT GPGDPDSIRc DTRPQLLMRG DATA SEQUENCE cAADDIMDPT SLAETQEDHN GGQKQLSPQK VTLYLRPGQA AAFNVTFRRA DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXK LSSRVFLDHN DATA SEQUENCE ALPDTLKVTY DSFcSNGVTH RNQPRGDcDG VQINVPITFQ VKVTATEcIQ DATA SEQUENCE EQSFVIRALG FTDIVTVQVL PQcEcRcRDQ SRDRSLcHGK GFLEcGIcRc DATA SEQUENCE DTGYIGKNcE cQTQGRSSQE LEGScRKDNN SIIcSGLGDc VcGQcLcHTS DATA SEQUENCE DVPGKLIYGQ YcEHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.016 176.000 0.027 0.000 1.003 1 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 1 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 2 E N -0.150 120.068 120.200 0.029 0.000 2.249 2 E HA 0.834 4.936 4.350 -0.413 0.000 0.263 2 E C -1.070 175.553 176.600 0.039 0.000 0.950 2 E CA -0.906 55.513 56.400 0.032 0.000 0.827 2 E CB 2.133 31.851 29.700 0.030 0.000 1.220 2 E HN 0.512 nan 8.360 nan 0.000 0.411 3 c N 2.379 121.006 118.600 0.045 0.000 2.442 3 c HA 0.525 4.848 4.570 -0.413 0.000 0.335 3 c C -0.817 173.310 174.090 0.062 0.000 1.134 3 c CA -0.181 56.181 56.329 0.056 0.000 1.344 3 c CB 0.031 42.579 42.510 0.063 0.000 1.956 3 c HN 0.757 nan 8.230 nan 0.000 0.438 4 T N 7.548 122.140 114.554 0.063 0.000 2.744 4 T HA 0.544 4.646 4.350 -0.413 0.000 0.291 4 T C -0.339 174.417 174.700 0.095 0.000 0.957 4 T CA -0.264 61.879 62.100 0.072 0.000 1.002 4 T CB 0.602 69.505 68.868 0.057 0.000 0.919 4 T HN 0.864 nan 8.240 nan 0.000 0.468 5 K N 2.330 122.803 120.400 0.122 0.000 2.512 5 K HA 0.580 4.652 4.320 -0.413 0.000 0.263 5 K C -2.003 174.734 176.600 0.229 0.000 0.966 5 K CA -1.028 55.352 56.287 0.155 0.000 0.851 5 K CB 2.148 34.731 32.500 0.138 0.000 1.395 5 K HN 0.498 nan 8.250 nan 0.000 0.440 6 F N 2.284 122.265 119.950 0.053 0.000 2.671 6 F HA 0.326 4.605 4.527 -0.413 0.000 0.332 6 F C -0.372 175.460 175.800 0.054 0.000 1.189 6 F CA -0.348 57.679 58.000 0.045 0.000 0.988 6 F CB 1.117 40.136 39.000 0.033 0.000 1.258 6 F HN 0.810 nan 8.300 nan 0.000 0.471 7 K N 2.910 123.062 120.400 -0.413 0.000 3.035 7 K HA -0.137 3.935 4.320 -0.413 0.000 0.262 7 K C -0.352 176.193 176.600 -0.091 0.000 1.024 7 K CA 0.524 56.591 56.287 -0.367 0.000 0.748 7 K CB -1.594 30.493 32.500 -0.689 0.000 1.247 7 K HN 0.345 nan 8.250 nan 0.000 0.482 8 V N 1.483 121.415 119.914 0.030 0.000 2.673 8 V HA -0.049 3.824 4.120 -0.413 0.000 0.303 8 V C 1.478 177.662 176.094 0.149 0.000 1.046 8 V CA 1.228 63.593 62.300 0.108 0.000 1.126 8 V CB 1.504 33.442 31.823 0.191 0.000 0.934 8 V HN 0.563 nan 8.190 nan 0.000 0.487 9 S N 1.056 116.803 115.700 0.078 0.000 2.780 9 S HA 0.324 4.547 4.470 -0.413 0.000 0.248 9 S C 0.205 174.797 174.600 -0.013 0.000 1.036 9 S CA 0.183 58.440 58.200 0.096 0.000 1.061 9 S CB 0.366 63.597 63.200 0.052 0.000 1.037 9 S HN 1.021 nan 8.310 nan 0.000 0.584 10 S N -0.944 114.590 115.700 -0.276 0.000 2.596 10 S HA 0.477 4.699 4.470 -0.413 0.000 0.270 10 S C 0.634 174.498 174.600 -1.228 0.000 1.155 10 S CA -0.234 57.606 58.200 -0.600 0.000 0.827 10 S CB 0.854 63.864 63.200 -0.317 0.000 1.130 10 S HN 0.218 nan 8.310 nan 0.000 0.467 11 c N 1.253 118.980 118.600 -1.455 0.000 2.429 11 c HA 0.013 4.335 4.570 -0.413 0.000 0.277 11 c C 2.829 176.568 174.090 -0.585 0.000 1.262 11 c CA 1.770 57.243 56.329 -1.426 0.000 1.733 11 c CB -1.481 40.423 42.510 -1.009 0.000 2.010 11 c HN 1.082 nan 8.230 nan 0.000 0.483 12 R N 0.661 120.924 120.500 -0.394 0.000 2.073 12 R HA -0.136 3.956 4.340 -0.413 0.000 0.234 12 R C 2.197 178.401 176.300 -0.159 0.000 1.134 12 R CA 2.086 58.061 56.100 -0.209 0.000 0.952 12 R CB -0.488 29.721 30.300 -0.151 0.000 0.850 12 R HN 0.643 nan 8.270 nan 0.000 0.433 13 E N -0.235 119.855 120.200 -0.183 0.000 2.160 13 E HA -0.263 3.839 4.350 -0.413 0.000 0.195 13 E C 2.114 178.686 176.600 -0.047 0.000 0.991 13 E CA 1.261 57.604 56.400 -0.096 0.000 0.810 13 E CB -0.209 29.441 29.700 -0.083 0.000 0.742 13 E HN 0.456 nan 8.360 nan 0.000 0.466 14 c N 0.618 119.168 118.600 -0.083 0.000 2.476 14 c HA -0.089 4.233 4.570 -0.413 0.000 0.278 14 c C 2.467 176.589 174.090 0.053 0.000 1.274 14 c CA 0.181 56.550 56.329 0.067 0.000 1.713 14 c CB -0.775 41.880 42.510 0.243 0.000 2.039 14 c HN 0.333 nan 8.230 nan 0.000 0.484 15 I N 1.237 121.808 120.570 0.001 0.000 2.208 15 I HA -0.148 3.774 4.170 -0.413 0.000 0.245 15 I C 2.423 178.550 176.117 0.015 0.000 1.097 15 I CA 1.696 63.004 61.300 0.013 0.000 1.363 15 I CB -1.737 36.255 38.000 -0.014 0.000 1.051 15 I HN 0.520 nan 8.210 nan 0.000 0.413 16 E N 0.316 120.517 120.200 0.001 0.000 2.333 16 E HA -0.120 3.982 4.350 -0.413 0.000 0.198 16 E C 2.128 178.743 176.600 0.026 0.000 1.007 16 E CA 0.854 57.260 56.400 0.009 0.000 0.845 16 E CB -0.010 29.689 29.700 -0.002 0.000 0.766 16 E HN 0.354 nan 8.360 nan 0.000 0.507 17 S N -0.301 115.423 115.700 0.040 0.000 2.453 17 S HA 0.094 4.316 4.470 -0.413 0.000 0.231 17 S C 0.624 175.254 174.600 0.050 0.000 1.005 17 S CA 0.592 58.825 58.200 0.055 0.000 0.949 17 S CB 0.533 63.781 63.200 0.079 0.000 0.774 17 S HN 0.419 nan 8.310 nan 0.000 0.510 18 G N 0.655 109.482 108.800 0.045 0.000 2.352 18 G HA2 0.237 3.949 3.960 -0.413 0.000 0.305 18 G HA3 0.237 3.949 3.960 -0.413 0.000 0.305 18 G C -2.921 172.004 174.900 0.041 0.000 1.537 18 G CA -0.745 44.379 45.100 0.040 0.000 0.959 18 G HN -0.166 nan 8.290 nan 0.000 0.668 19 P HA -0.003 nan 4.420 nan 0.000 0.222 19 P C 1.717 179.040 177.300 0.038 0.000 1.147 19 P CA 1.618 64.739 63.100 0.036 0.000 0.790 19 P CB 0.107 31.826 31.700 0.032 0.000 0.780 20 G N -1.045 107.779 108.800 0.039 0.000 2.813 20 G HA2 -0.045 3.667 3.960 -0.413 0.000 0.209 20 G HA3 -0.045 3.667 3.960 -0.413 0.000 0.209 20 G C 0.324 175.253 174.900 0.048 0.000 1.150 20 G CA -0.063 45.061 45.100 0.040 0.000 0.785 20 G HN 0.279 nan 8.290 nan 0.000 0.535 21 c N 1.524 120.159 118.600 0.058 0.000 2.452 21 c HA 0.691 5.013 4.570 -0.413 0.000 0.379 21 c C 0.792 174.934 174.090 0.086 0.000 1.275 21 c CA -0.444 55.931 56.329 0.077 0.000 2.056 21 c CB 0.247 42.812 42.510 0.091 0.000 2.506 21 c HN 0.470 nan 8.230 nan 0.000 0.560 22 T N 0.664 115.277 114.554 0.099 0.000 2.901 22 T HA 0.650 4.752 4.350 -0.413 0.000 0.293 22 T C -1.253 173.551 174.700 0.173 0.000 1.084 22 T CA -0.581 61.585 62.100 0.110 0.000 1.008 22 T CB 1.703 70.602 68.868 0.051 0.000 1.170 22 T HN 0.848 nan 8.240 nan 0.000 0.509 23 W N 2.032 123.303 121.300 -0.048 0.000 2.683 23 W HA 0.560 4.971 4.660 -0.414 0.000 0.329 23 W C -1.256 175.189 176.519 -0.123 0.000 1.037 23 W CA -1.490 55.818 57.345 -0.063 0.000 1.232 23 W CB 1.756 31.195 29.460 -0.036 0.000 1.390 23 W HN 0.975 nan 8.180 nan 0.000 0.465 24 c N 7.353 125.512 118.600 -0.736 0.000 2.303 24 c HA 0.160 4.482 4.570 -0.413 0.000 0.341 24 c C 1.382 175.045 174.090 -0.712 0.000 1.244 24 c CA -0.012 55.866 56.329 -0.751 0.000 1.765 24 c CB -0.233 41.526 42.510 -1.251 0.000 2.379 24 c HN 0.761 nan 8.230 nan 0.000 0.530 25 Q N 3.784 123.436 119.800 -0.247 0.000 2.360 25 Q HA 0.103 4.195 4.340 -0.413 0.000 0.202 25 Q C 0.653 176.627 176.000 -0.043 0.000 0.915 25 Q CA 0.054 55.852 55.803 -0.008 0.000 0.943 25 Q CB 0.094 28.921 28.738 0.148 0.000 1.064 25 Q HN 0.736 nan 8.270 nan 0.000 0.511 26 K N 1.848 122.160 120.400 -0.145 0.000 2.491 26 K HA 0.019 4.092 4.320 -0.413 0.000 0.279 26 K C -0.568 176.058 176.600 0.044 0.000 1.026 26 K CA -0.140 56.117 56.287 -0.050 0.000 1.070 26 K CB 0.384 32.841 32.500 -0.072 0.000 0.887 26 K HN 0.313 nan 8.250 nan 0.000 0.481 27 L N 5.078 126.332 121.223 0.052 0.000 2.540 27 L HA -0.101 3.991 4.340 -0.413 0.000 0.276 27 L C 0.740 177.661 176.870 0.085 0.000 1.212 27 L CA 0.024 54.904 54.840 0.066 0.000 0.893 27 L CB -0.078 42.009 42.059 0.046 0.000 1.138 27 L HN 0.922 nan 8.230 nan 0.000 0.491 28 N N 1.284 120.036 118.700 0.087 0.000 2.753 28 N HA -0.300 4.193 4.740 -0.413 0.000 0.251 28 N C 0.660 176.221 175.510 0.086 0.000 1.097 28 N CA 1.112 54.205 53.050 0.073 0.000 0.786 28 N CB -1.378 37.139 38.487 0.051 0.000 1.137 28 N HN 0.683 nan 8.380 nan 0.000 0.566 29 F N 1.915 121.840 119.950 -0.041 0.000 2.161 29 F HA -0.102 4.177 4.527 -0.413 0.000 0.300 29 F C 1.554 177.317 175.800 -0.063 0.000 1.089 29 F CA 1.861 59.821 58.000 -0.066 0.000 1.282 29 F CB -0.226 38.703 39.000 -0.119 0.000 1.010 29 F HN 0.133 nan 8.300 nan 0.000 0.485 30 T N -0.082 114.400 114.554 -0.120 0.000 2.863 30 T HA 0.566 4.668 4.350 -0.413 0.000 0.299 30 T C 0.664 175.290 174.700 -0.124 0.000 0.973 30 T CA -0.236 61.746 62.100 -0.197 0.000 0.994 30 T CB 0.165 68.987 68.868 -0.077 0.000 0.961 30 T HN 0.347 nan 8.240 nan 0.000 0.552 31 G N 3.907 112.612 108.800 -0.157 0.000 2.631 31 G HA2 0.457 4.169 3.960 -0.413 0.000 0.271 31 G HA3 0.457 4.169 3.960 -0.413 0.000 0.271 31 G C -2.520 172.365 174.900 -0.025 0.000 1.302 31 G CA -1.703 43.362 45.100 -0.059 0.000 1.002 31 G HN 0.498 nan 8.290 nan 0.000 0.519 32 P HA 0.157 nan 4.420 nan 0.000 0.261 32 P C 0.907 178.211 177.300 0.007 0.000 1.183 32 P CA 1.667 64.787 63.100 0.033 0.000 0.761 32 P CB 0.777 32.517 31.700 0.068 0.000 0.785 33 G N 2.378 111.171 108.800 -0.012 0.000 2.241 33 G HA2 -0.191 3.521 3.960 -0.413 0.000 0.244 33 G HA3 -0.191 3.521 3.960 -0.413 0.000 0.244 33 G C -0.134 174.727 174.900 -0.065 0.000 0.998 33 G CA -0.281 44.796 45.100 -0.038 0.000 0.621 33 G HN 0.511 nan 8.290 nan 0.000 0.519 34 D N 2.776 123.129 120.400 -0.079 0.000 2.280 34 D HA 0.484 4.876 4.640 -0.413 0.000 0.243 34 D C -1.798 174.465 176.300 -0.062 0.000 1.129 34 D CA -1.041 52.901 54.000 -0.096 0.000 0.848 34 D CB 1.880 42.590 40.800 -0.151 0.000 1.107 34 D HN 0.233 nan 8.370 nan 0.000 0.471 35 P HA 0.127 nan 4.420 nan 0.000 0.276 35 P C 0.372 177.667 177.300 -0.008 0.000 1.261 35 P CA -0.400 62.685 63.100 -0.024 0.000 0.800 35 P CB 1.343 33.023 31.700 -0.033 0.000 1.066 36 D N 0.061 120.480 120.400 0.031 0.000 2.190 36 D HA -0.142 4.250 4.640 -0.413 0.000 0.200 36 D C 1.826 178.170 176.300 0.074 0.000 0.992 36 D CA 1.842 55.889 54.000 0.080 0.000 0.854 36 D CB -0.565 40.332 40.800 0.162 0.000 0.936 36 D HN 0.444 nan 8.370 nan 0.000 0.462 37 S N 0.434 116.177 115.700 0.072 0.000 2.469 37 S HA -0.104 4.118 4.470 -0.413 0.000 0.238 37 S C 1.955 176.574 174.600 0.032 0.000 0.998 37 S CA 0.264 58.517 58.200 0.089 0.000 0.957 37 S CB -0.234 62.982 63.200 0.026 0.000 0.764 37 S HN 0.153 nan 8.310 nan 0.000 0.514 38 I N 2.230 122.793 120.570 -0.012 0.000 2.567 38 I HA -0.058 3.864 4.170 -0.413 0.000 0.257 38 I C 2.500 178.633 176.117 0.028 0.000 1.184 38 I CA 0.924 62.220 61.300 -0.008 0.000 1.451 38 I CB -1.137 36.825 38.000 -0.063 0.000 1.089 38 I HN 0.364 nan 8.210 nan 0.000 0.441 39 R N -0.271 120.138 120.500 -0.152 0.000 2.193 39 R HA -0.095 3.998 4.340 -0.413 0.000 0.229 39 R C 0.945 176.923 176.300 -0.537 0.000 1.110 39 R CA 0.442 56.212 56.100 -0.550 0.000 0.988 39 R CB -0.236 29.203 30.300 -1.434 0.000 0.871 39 R HN 0.274 nan 8.270 nan 0.000 0.458 40 c N 1.579 120.094 118.600 -0.141 0.000 2.239 40 c HA 0.378 4.701 4.570 -0.413 0.000 0.325 40 c C -0.624 173.517 174.090 0.086 0.000 1.231 40 c CA -0.488 55.926 56.329 0.141 0.000 1.652 40 c CB -0.390 42.340 42.510 0.365 0.000 2.284 40 c HN 0.340 nan 8.230 nan 0.000 0.499 41 D N 1.780 122.220 120.400 0.067 0.000 2.779 41 D HA 0.310 4.703 4.640 -0.413 0.000 0.331 41 D C -0.631 175.697 176.300 0.047 0.000 1.331 41 D CA 0.041 54.075 54.000 0.055 0.000 0.866 41 D CB 1.881 42.709 40.800 0.046 0.000 1.409 41 D HN 0.558 nan 8.370 nan 0.000 0.486 42 T N -1.115 113.464 114.554 0.040 0.000 2.900 42 T HA 0.176 4.278 4.350 -0.413 0.000 0.307 42 T C 1.349 176.060 174.700 0.020 0.000 1.065 42 T CA -0.137 61.982 62.100 0.033 0.000 1.105 42 T CB 1.313 70.200 68.868 0.030 0.000 0.979 42 T HN 0.547 nan 8.240 nan 0.000 0.544 43 R N 1.744 122.253 120.500 0.015 0.000 2.094 43 R HA -0.088 4.004 4.340 -0.413 0.000 0.239 43 R C -0.837 175.464 176.300 0.002 0.000 1.137 43 R CA 1.741 57.842 56.100 0.002 0.000 0.943 43 R CB -1.603 28.699 30.300 0.004 0.000 0.850 43 R HN 0.536 nan 8.270 nan 0.000 0.433 44 P HA -0.160 nan 4.420 nan 0.000 0.216 44 P C 0.807 178.119 177.300 0.019 0.000 1.150 44 P CA 1.246 64.354 63.100 0.013 0.000 0.837 44 P CB -0.038 31.671 31.700 0.015 0.000 0.786 45 Q N -0.214 119.601 119.800 0.024 0.000 2.050 45 Q HA -0.112 3.981 4.340 -0.413 0.000 0.202 45 Q C 2.057 178.091 176.000 0.057 0.000 0.980 45 Q CA 1.570 57.395 55.803 0.037 0.000 0.840 45 Q CB -1.195 27.566 28.738 0.039 0.000 0.898 45 Q HN 0.164 nan 8.270 nan 0.000 0.424 46 L N -0.369 120.874 121.223 0.034 0.000 2.046 46 L HA -0.183 3.909 4.340 -0.413 0.000 0.208 46 L C 2.363 179.244 176.870 0.017 0.000 1.077 46 L CA 0.908 55.756 54.840 0.013 0.000 0.747 46 L CB -0.534 41.445 42.059 -0.134 0.000 0.896 46 L HN 0.274 nan 8.230 nan 0.000 0.432 47 L N -0.908 120.316 121.223 0.001 0.000 2.042 47 L HA -0.276 3.816 4.340 -0.413 0.000 0.210 47 L C 2.696 179.587 176.870 0.035 0.000 1.076 47 L CA 1.422 56.266 54.840 0.007 0.000 0.749 47 L CB -0.362 41.698 42.059 0.002 0.000 0.893 47 L HN 0.362 nan 8.230 nan 0.000 0.432 48 M N -0.554 119.071 119.600 0.041 0.000 2.229 48 M HA -0.172 4.060 4.480 -0.413 0.000 0.264 48 M C 1.968 178.306 176.300 0.062 0.000 1.063 48 M CA 1.586 56.911 55.300 0.042 0.000 1.114 48 M CB -0.070 32.550 32.600 0.033 0.000 1.387 48 M HN 0.162 nan 8.290 nan 0.000 0.420 49 R N -0.340 120.226 120.500 0.110 0.000 2.310 49 R HA 0.097 4.189 4.340 -0.413 0.000 0.202 49 R C 0.926 177.367 176.300 0.234 0.000 0.933 49 R CA 0.604 56.797 56.100 0.155 0.000 1.054 49 R CB 0.052 30.490 30.300 0.230 0.000 0.985 49 R HN 0.652 nan 8.270 nan 0.000 0.489 50 G N 0.844 109.745 108.800 0.169 0.000 2.131 50 G HA2 -0.271 3.442 3.960 -0.413 0.000 0.223 50 G HA3 -0.271 3.442 3.960 -0.413 0.000 0.223 50 G C 0.040 175.015 174.900 0.125 0.000 0.990 50 G CA -0.185 44.996 45.100 0.135 0.000 0.671 50 G HN 0.395 nan 8.290 nan 0.000 0.521 51 c N 1.891 120.524 118.600 0.055 0.000 2.566 51 c HA 0.721 5.043 4.570 -0.413 0.000 0.393 51 c C 1.423 175.464 174.090 -0.082 0.000 1.309 51 c CA 0.341 56.583 56.329 -0.145 0.000 1.801 51 c CB -0.912 41.341 42.510 -0.429 0.000 2.493 51 c HN 1.238 nan 8.230 nan 0.000 0.575 52 A N 4.879 127.660 122.820 -0.066 0.000 2.313 52 A HA 0.572 4.644 4.320 -0.413 0.000 0.261 52 A C 1.308 178.863 177.584 -0.048 0.000 1.090 52 A CA 0.341 52.355 52.037 -0.039 0.000 0.807 52 A CB 0.186 19.172 19.000 -0.023 0.000 1.055 52 A HN 1.570 nan 8.150 nan 0.000 0.492 53 A N 0.793 123.594 122.820 -0.030 0.000 1.903 53 A HA -0.226 3.846 4.320 -0.413 0.000 0.219 53 A C 1.512 179.080 177.584 -0.027 0.000 1.191 53 A CA 2.364 54.386 52.037 -0.026 0.000 0.638 53 A CB -0.831 18.159 19.000 -0.016 0.000 0.823 53 A HN 0.950 nan 8.150 nan 0.000 0.451 54 D N -1.025 119.361 120.400 -0.023 0.000 2.371 54 D HA -0.068 4.324 4.640 -0.413 0.000 0.221 54 D C 0.452 176.738 176.300 -0.022 0.000 0.986 54 D CA 1.119 55.108 54.000 -0.018 0.000 0.899 54 D CB -0.333 40.460 40.800 -0.012 0.000 0.902 54 D HN 0.367 nan 8.370 nan 0.000 0.530 55 D N -0.309 120.065 120.400 -0.044 0.000 2.407 55 D HA 0.203 4.595 4.640 -0.413 0.000 0.208 55 D C 0.305 176.552 176.300 -0.088 0.000 1.083 55 D CA -0.240 53.721 54.000 -0.066 0.000 0.844 55 D CB 0.855 41.594 40.800 -0.103 0.000 0.967 55 D HN 0.302 nan 8.370 nan 0.000 0.506 56 I N 2.274 122.802 120.570 -0.071 0.000 2.322 56 I HA 0.080 4.002 4.170 -0.413 0.000 0.292 56 I C 0.123 176.243 176.117 0.006 0.000 1.060 56 I CA -0.229 61.037 61.300 -0.058 0.000 1.309 56 I CB 0.653 38.617 38.000 -0.061 0.000 1.415 56 I HN -0.337 nan 8.210 nan 0.000 0.492 57 M N 5.851 125.490 119.600 0.065 0.000 2.120 57 M HA 0.208 4.441 4.480 -0.413 0.000 0.354 57 M C -0.400 175.947 176.300 0.079 0.000 1.287 57 M CA 0.057 55.412 55.300 0.091 0.000 1.103 57 M CB 0.258 32.958 32.600 0.167 0.000 1.623 57 M HN 0.416 nan 8.290 nan 0.000 0.471 58 D N 4.716 125.141 120.400 0.042 0.000 3.250 58 D HA 0.313 4.705 4.640 -0.413 0.000 0.252 58 D C -2.538 173.773 176.300 0.018 0.000 1.342 58 D CA -0.772 53.249 54.000 0.035 0.000 0.807 58 D CB 0.997 41.815 40.800 0.029 0.000 1.449 58 D HN 0.243 nan 8.370 nan 0.000 0.610 59 P HA 0.292 nan 4.420 nan 0.000 0.272 59 P C -0.289 177.020 177.300 0.014 0.000 1.223 59 P CA -0.141 62.959 63.100 0.000 0.000 0.784 59 P CB 1.442 33.138 31.700 -0.006 0.000 0.923 60 T N 0.489 115.051 114.554 0.014 0.000 2.903 60 T HA 0.313 4.415 4.350 -0.413 0.000 0.299 60 T C -0.426 174.304 174.700 0.050 0.000 1.093 60 T CA -0.344 61.774 62.100 0.029 0.000 1.002 60 T CB 0.900 69.780 68.868 0.021 0.000 1.127 60 T HN 0.249 nan 8.240 nan 0.000 0.488 61 S N 2.350 118.088 115.700 0.064 0.000 2.531 61 S HA 0.563 4.785 4.470 -0.413 0.000 0.279 61 S C -0.448 174.211 174.600 0.097 0.000 1.305 61 S CA -0.429 57.825 58.200 0.090 0.000 1.058 61 S CB -0.335 62.913 63.200 0.079 0.000 0.899 61 S HN 0.548 nan 8.310 nan 0.000 0.493 62 L N 0.199 121.503 121.223 0.135 0.000 2.622 62 L HA 0.998 5.090 4.340 -0.413 0.000 0.258 62 L C -0.972 175.987 176.870 0.149 0.000 0.996 62 L CA -1.125 53.792 54.840 0.128 0.000 0.858 62 L CB 1.457 43.573 42.059 0.095 0.000 1.449 62 L HN 0.507 nan 8.230 nan 0.000 0.411 63 A N 0.511 123.399 122.820 0.114 0.000 2.343 63 A HA 0.852 4.924 4.320 -0.413 0.000 0.316 63 A C -0.817 176.790 177.584 0.037 0.000 1.104 63 A CA -0.427 51.641 52.037 0.051 0.000 0.768 63 A CB 1.003 20.048 19.000 0.074 0.000 1.213 63 A HN 0.789 nan 8.150 nan 0.000 0.456 64 E N 1.004 121.204 120.200 -0.001 0.000 2.183 64 E HA 0.570 4.672 4.350 -0.413 0.000 0.271 64 E C -0.489 176.068 176.600 -0.071 0.000 0.919 64 E CA -0.655 55.745 56.400 -0.000 0.000 0.781 64 E CB 2.143 31.872 29.700 0.048 0.000 1.140 64 E HN 0.723 nan 8.360 nan 0.000 0.402 65 T N 0.169 114.698 114.554 -0.043 0.000 2.887 65 T HA 0.471 4.574 4.350 -0.413 0.000 0.288 65 T C -0.396 174.286 174.700 -0.030 0.000 1.021 65 T CA -0.956 61.109 62.100 -0.057 0.000 1.000 65 T CB 1.738 70.595 68.868 -0.017 0.000 1.034 65 T HN 0.306 nan 8.240 nan 0.000 0.467 66 Q N 1.093 120.871 119.800 -0.036 0.000 2.359 66 Q HA 0.376 4.469 4.340 -0.413 0.000 0.274 66 Q C -1.137 174.857 176.000 -0.011 0.000 1.074 66 Q CA -0.776 55.015 55.803 -0.019 0.000 0.810 66 Q CB 3.016 31.741 28.738 -0.022 0.000 1.342 66 Q HN 0.766 nan 8.270 nan 0.000 0.427 67 E N 1.721 121.919 120.200 -0.003 0.000 2.199 67 E HA 0.293 4.395 4.350 -0.413 0.000 0.269 67 E C -0.957 175.645 176.600 0.004 0.000 0.899 67 E CA -0.767 55.633 56.400 -0.000 0.000 0.772 67 E CB 1.645 31.341 29.700 -0.006 0.000 1.155 67 E HN 0.422 nan 8.360 nan 0.000 0.408 68 D N 1.515 121.923 120.400 0.013 0.000 2.369 68 D HA -0.070 4.322 4.640 -0.413 0.000 0.241 68 D C 1.234 177.560 176.300 0.044 0.000 1.271 68 D CA 0.012 54.035 54.000 0.038 0.000 0.942 68 D CB 0.495 41.324 40.800 0.048 0.000 1.129 68 D HN 0.562 nan 8.370 nan 0.000 0.476 69 H N 1.260 120.330 119.070 -0.001 0.000 3.237 69 H HA -0.219 4.090 4.556 -0.412 0.000 0.293 69 H C -0.068 175.259 175.328 -0.002 0.000 1.008 69 H CA 1.531 57.578 56.048 -0.001 0.000 1.051 69 H CB 0.175 29.937 29.762 -0.001 0.000 1.675 69 H HN 0.443 nan 8.280 nan 0.000 0.962 70 N N -0.106 117.966 118.700 -1.046 0.000 2.699 70 N HA 0.202 4.694 4.740 -0.413 0.000 0.271 70 N C -0.904 174.661 175.510 0.093 0.000 1.216 70 N CA 0.658 53.452 53.050 -0.427 0.000 0.844 70 N CB 0.973 39.160 38.487 -0.499 0.000 1.462 70 N HN 0.928 nan 8.380 nan 0.000 0.555 71 G N 2.385 111.250 108.800 0.107 0.000 2.288 71 G HA2 0.060 3.772 3.960 -0.413 0.000 0.205 71 G HA3 0.060 3.772 3.960 -0.413 0.000 0.205 71 G C 0.642 175.623 174.900 0.136 0.000 1.071 71 G CA 0.163 45.330 45.100 0.111 0.000 0.788 71 G HN 1.246 nan 8.290 nan 0.000 0.491 72 G N -0.724 108.153 108.800 0.129 0.000 2.574 72 G HA2 0.016 3.728 3.960 -0.413 0.000 0.282 72 G HA3 0.016 3.728 3.960 -0.413 0.000 0.282 72 G C 0.010 174.941 174.900 0.052 0.000 1.257 72 G CA 1.235 46.386 45.100 0.084 0.000 0.956 72 G HN 1.539 nan 8.290 nan 0.000 0.560 73 Q N -1.218 118.601 119.800 0.032 0.000 2.458 73 Q HA 0.699 4.791 4.340 -0.413 0.000 0.282 73 Q C 0.922 176.923 176.000 0.002 0.000 1.106 73 Q CA -0.746 55.072 55.803 0.025 0.000 0.814 73 Q CB 1.795 30.551 28.738 0.030 0.000 1.425 73 Q HN 0.528 nan 8.270 nan 0.000 0.437 74 K N 0.289 120.683 120.400 -0.011 0.000 2.286 74 K HA 0.102 4.174 4.320 -0.413 0.000 0.203 74 K C 1.446 177.983 176.600 -0.106 0.000 1.078 74 K CA 0.488 56.746 56.287 -0.049 0.000 0.957 74 K CB 0.491 32.966 32.500 -0.042 0.000 1.018 74 K HN 0.506 nan 8.250 nan 0.000 0.484 75 Q N 0.101 119.824 119.800 -0.128 0.000 2.259 75 Q HA 0.183 4.275 4.340 -0.413 0.000 0.201 75 Q C 0.240 176.118 176.000 -0.203 0.000 0.938 75 Q CA 0.377 55.997 55.803 -0.304 0.000 0.872 75 Q CB 0.617 29.091 28.738 -0.439 0.000 0.971 75 Q HN 0.142 nan 8.270 nan 0.000 0.494 76 L N 1.501 122.719 121.223 -0.009 0.000 2.307 76 L HA 0.391 4.483 4.340 -0.413 0.000 0.284 76 L C -0.392 176.522 176.870 0.074 0.000 1.023 76 L CA -0.623 54.277 54.840 0.100 0.000 0.810 76 L CB 1.759 43.918 42.059 0.167 0.000 1.231 76 L HN 0.035 nan 8.230 nan 0.000 0.423 77 S N 3.214 118.973 115.700 0.097 0.000 2.564 77 S HA 0.718 4.940 4.470 -0.413 0.000 0.274 77 S C -2.955 171.723 174.600 0.130 0.000 1.124 77 S CA -1.379 56.871 58.200 0.082 0.000 0.869 77 S CB 2.428 65.652 63.200 0.041 0.000 1.105 77 S HN 0.280 nan 8.310 nan 0.000 0.472 78 P HA 0.353 nan 4.420 nan 0.000 0.274 78 P C -0.235 177.098 177.300 0.056 0.000 1.256 78 P CA -0.235 62.904 63.100 0.066 0.000 0.795 78 P CB 0.668 32.397 31.700 0.048 0.000 1.038 79 Q N -0.885 118.930 119.800 0.026 0.000 2.354 79 Q HA 0.067 4.160 4.340 -0.413 0.000 0.203 79 Q C 0.432 176.424 176.000 -0.014 0.000 0.933 79 Q CA 1.369 57.183 55.803 0.019 0.000 0.901 79 Q CB -0.068 28.681 28.738 0.018 0.000 1.007 79 Q HN 0.276 nan 8.270 nan 0.000 0.495 80 K N -0.262 120.114 120.400 -0.039 0.000 2.427 80 K HA 0.565 4.637 4.320 -0.413 0.000 0.252 80 K C -1.762 174.753 176.600 -0.143 0.000 0.931 80 K CA -0.679 55.555 56.287 -0.087 0.000 0.793 80 K CB 1.888 34.348 32.500 -0.067 0.000 1.211 80 K HN -0.194 nan 8.250 nan 0.000 0.426 81 V N 2.893 122.663 119.914 -0.241 0.000 2.709 81 V HA 0.546 4.419 4.120 -0.413 0.000 0.308 81 V C -0.913 174.970 176.094 -0.351 0.000 1.062 81 V CA -0.758 61.317 62.300 -0.375 0.000 0.901 81 V CB 2.363 33.742 31.823 -0.740 0.000 1.003 81 V HN 0.892 nan 8.190 nan 0.000 0.425 82 T N 6.043 120.424 114.554 -0.289 0.000 2.792 82 T HA 0.670 4.772 4.350 -0.413 0.000 0.280 82 T C -0.544 173.988 174.700 -0.280 0.000 0.990 82 T CA -0.322 61.610 62.100 -0.280 0.000 0.960 82 T CB 0.896 69.644 68.868 -0.200 0.000 0.939 82 T HN 0.361 nan 8.240 nan 0.000 0.439 83 L N 3.426 124.456 121.223 -0.321 0.000 2.307 83 L HA 0.540 4.633 4.340 -0.413 0.000 0.284 83 L C -1.045 175.633 176.870 -0.320 0.000 1.023 83 L CA -1.108 53.613 54.840 -0.198 0.000 0.810 83 L CB 1.099 43.102 42.059 -0.093 0.000 1.231 83 L HN 0.635 nan 8.230 nan 0.000 0.423 84 Y N 3.807 124.099 120.300 -0.013 0.000 2.342 84 Y HA 0.506 4.807 4.550 -0.414 0.000 0.338 84 Y C -0.173 175.735 175.900 0.013 0.000 0.965 84 Y CA -0.485 57.614 58.100 -0.002 0.000 1.159 84 Y CB 1.298 39.755 38.460 -0.006 0.000 1.157 84 Y HN 0.330 nan 8.280 nan 0.000 0.486 85 L N 5.002 126.296 121.223 0.119 0.000 2.319 85 L HA 0.529 4.621 4.340 -0.413 0.000 0.281 85 L C -0.025 176.889 176.870 0.073 0.000 1.005 85 L CA -0.739 54.150 54.840 0.082 0.000 0.828 85 L CB 1.381 43.471 42.059 0.050 0.000 1.227 85 L HN 0.531 nan 8.230 nan 0.000 0.415 86 R N 4.127 124.667 120.500 0.067 0.000 2.349 86 R HA 0.390 4.482 4.340 -0.413 0.000 0.299 86 R C -2.451 173.871 176.300 0.038 0.000 1.027 86 R CA -1.676 54.453 56.100 0.049 0.000 0.958 86 R CB 1.484 31.812 30.300 0.045 0.000 1.047 86 R HN 0.208 nan 8.270 nan 0.000 0.468 87 P HA 0.015 nan 4.420 nan 0.000 0.264 87 P C 0.278 177.593 177.300 0.024 0.000 1.193 87 P CA 0.850 63.964 63.100 0.023 0.000 0.763 87 P CB 0.621 32.332 31.700 0.018 0.000 0.810 88 G N 1.848 110.660 108.800 0.021 0.000 2.176 88 G HA2 -0.268 3.444 3.960 -0.413 0.000 0.253 88 G HA3 -0.268 3.444 3.960 -0.413 0.000 0.253 88 G C 0.078 174.992 174.900 0.024 0.000 0.979 88 G CA -0.118 44.994 45.100 0.020 0.000 0.641 88 G HN 0.640 nan 8.290 nan 0.000 0.530 89 Q N 0.399 120.216 119.800 0.029 0.000 2.341 89 Q HA 0.701 4.793 4.340 -0.413 0.000 0.268 89 Q C 0.246 176.270 176.000 0.039 0.000 1.013 89 Q CA -0.099 55.724 55.803 0.034 0.000 0.798 89 Q CB 1.301 30.062 28.738 0.039 0.000 1.253 89 Q HN 0.856 nan 8.270 nan 0.000 0.457 90 A N 2.635 125.477 122.820 0.037 0.000 2.440 90 A HA 0.606 4.678 4.320 -0.413 0.000 0.251 90 A C -0.319 177.303 177.584 0.064 0.000 1.089 90 A CA 0.150 52.212 52.037 0.041 0.000 0.779 90 A CB 0.474 19.491 19.000 0.028 0.000 1.022 90 A HN 0.769 nan 8.150 nan 0.000 0.492 91 A N 1.549 124.422 122.820 0.088 0.000 2.301 91 A HA 0.712 4.785 4.320 -0.413 0.000 0.312 91 A C 0.274 177.954 177.584 0.161 0.000 1.182 91 A CA 0.155 52.270 52.037 0.130 0.000 0.826 91 A CB 0.624 19.715 19.000 0.152 0.000 1.134 91 A HN 2.111 nan 8.150 nan 0.000 0.501 92 A N 1.803 124.723 122.820 0.166 0.000 2.350 92 A HA 0.915 4.987 4.320 -0.413 0.000 0.324 92 A C -0.707 177.033 177.584 0.260 0.000 1.118 92 A CA -0.518 51.601 52.037 0.137 0.000 0.783 92 A CB 0.552 19.598 19.000 0.077 0.000 1.236 92 A HN 1.836 nan 8.150 nan 0.000 0.457 93 F N 0.067 120.054 119.950 0.062 0.000 2.654 93 F HA 0.666 4.953 4.527 -0.399 0.000 0.308 93 F C -1.180 174.684 175.800 0.107 0.000 1.108 93 F CA -1.250 56.791 58.000 0.069 0.000 0.957 93 F CB 1.229 40.260 39.000 0.050 0.000 1.309 93 F HN 0.334 nan 8.300 nan 0.000 0.446 94 N N 1.425 120.248 118.700 0.205 0.000 2.421 94 N HA 0.582 5.074 4.740 -0.413 0.000 0.285 94 N C -1.323 174.335 175.510 0.245 0.000 1.027 94 N CA -0.545 52.596 53.050 0.152 0.000 0.918 94 N CB 2.345 40.910 38.487 0.130 0.000 1.152 94 N HN 0.557 nan 8.380 nan 0.000 0.485 95 V N 1.797 121.861 119.914 0.249 0.000 2.417 95 V HA 0.392 4.264 4.120 -0.413 0.000 0.291 95 V C 0.067 176.352 176.094 0.319 0.000 1.024 95 V CA -0.541 61.945 62.300 0.311 0.000 0.861 95 V CB 1.646 33.677 31.823 0.347 0.000 0.985 95 V HN 0.598 nan 8.190 nan 0.000 0.436 96 T N 5.750 120.448 114.554 0.241 0.000 2.799 96 T HA 0.509 4.612 4.350 -0.413 0.000 0.286 96 T C -0.714 174.133 174.700 0.246 0.000 0.973 96 T CA -0.081 62.134 62.100 0.192 0.000 1.035 96 T CB 0.766 69.689 68.868 0.092 0.000 0.932 96 T HN 0.436 nan 8.240 nan 0.000 0.469 97 F N 3.219 123.233 119.950 0.106 0.000 2.444 97 F HA 0.608 4.888 4.527 -0.412 0.000 0.342 97 F C 0.115 175.904 175.800 -0.018 0.000 1.121 97 F CA -1.248 56.787 58.000 0.058 0.000 0.997 97 F CB 1.059 40.151 39.000 0.153 0.000 1.130 97 F HN 0.385 nan 8.300 nan 0.000 0.454 98 R N 6.279 126.323 120.500 -0.759 0.000 2.310 98 R HA 0.331 4.423 4.340 -0.413 0.000 0.316 98 R C -0.293 175.485 176.300 -0.870 0.000 1.004 98 R CA -0.773 54.979 56.100 -0.580 0.000 0.900 98 R CB 0.643 30.758 30.300 -0.308 0.000 1.152 98 R HN 0.791 nan 8.270 nan 0.000 0.513 99 R N 2.613 122.718 120.500 -0.659 0.000 2.537 99 R HA 0.070 4.162 4.340 -0.413 0.000 0.281 99 R C -0.677 175.498 176.300 -0.208 0.000 0.988 99 R CA 0.630 56.516 56.100 -0.356 0.000 1.077 99 R CB 0.646 30.946 30.300 0.000 0.000 0.932 99 R HN 0.688 nan 8.270 nan 0.000 0.409 341 L N 2.831 124.200 121.223 0.243 0.000 2.399 341 L HA 0.568 4.661 4.340 -0.413 0.000 0.266 341 L C 0.275 177.474 176.870 0.549 0.000 1.114 341 L CA 0.042 55.073 54.840 0.318 0.000 0.804 341 L CB 1.204 43.412 42.059 0.248 0.000 1.146 341 L HN 0.559 nan 8.230 nan 0.000 0.451 342 S N -1.372 114.647 115.700 0.532 0.000 2.685 342 S HA 0.461 4.684 4.470 -0.413 0.000 0.282 342 S C 0.574 175.303 174.600 0.216 0.000 1.159 342 S CA 0.028 58.412 58.200 0.306 0.000 0.833 342 S CB 1.310 64.671 63.200 0.269 0.000 1.151 342 S HN 0.538 nan 8.310 nan 0.000 0.485 343 S N -0.204 115.573 115.700 0.128 0.000 2.414 343 S HA 0.118 4.341 4.470 -0.413 0.000 0.227 343 S C 0.709 175.334 174.600 0.042 0.000 1.022 343 S CA 0.394 58.643 58.200 0.083 0.000 0.958 343 S CB -0.370 62.864 63.200 0.056 0.000 0.797 343 S HN 0.741 nan 8.310 nan 0.000 0.493 344 R N 0.840 121.352 120.500 0.020 0.000 2.387 344 R HA 0.655 4.747 4.340 -0.413 0.000 0.314 344 R C -1.886 174.319 176.300 -0.158 0.000 0.958 344 R CA -0.424 55.613 56.100 -0.105 0.000 0.846 344 R CB 1.679 31.926 30.300 -0.089 0.000 1.147 344 R HN 0.147 nan 8.270 nan 0.000 0.447 345 V N 5.883 125.600 119.914 -0.329 0.000 2.483 345 V HA 0.514 4.386 4.120 -0.413 0.000 0.297 345 V C -1.003 174.791 176.094 -0.500 0.000 1.027 345 V CA -0.632 61.475 62.300 -0.321 0.000 0.855 345 V CB 1.402 32.967 31.823 -0.430 0.000 0.995 345 V HN 0.609 nan 8.190 nan 0.000 0.424 346 F N 4.655 124.502 119.950 -0.172 0.000 2.469 346 F HA 0.712 4.995 4.527 -0.406 0.000 0.332 346 F C -0.220 175.325 175.800 -0.424 0.000 1.103 346 F CA -0.757 57.084 58.000 -0.266 0.000 0.979 346 F CB 1.837 40.716 39.000 -0.201 0.000 1.137 346 F HN 0.285 nan 8.300 nan 0.000 0.463 347 L N 3.201 124.121 121.223 -0.506 0.000 2.333 347 L HA 0.588 4.681 4.340 -0.413 0.000 0.280 347 L C -1.027 175.430 176.870 -0.688 0.000 1.004 347 L CA 0.019 54.457 54.840 -0.671 0.000 0.820 347 L CB 1.175 42.539 42.059 -1.157 0.000 1.247 347 L HN 0.598 nan 8.230 nan 0.000 0.416 348 D N 1.269 121.463 120.400 -0.344 0.000 2.626 348 D HA 0.456 4.848 4.640 -0.413 0.000 0.278 348 D C -1.480 174.873 176.300 0.088 0.000 1.211 348 D CA -0.187 53.682 54.000 -0.219 0.000 0.903 348 D CB 1.561 42.214 40.800 -0.245 0.000 1.408 348 D HN 0.623 nan 8.370 nan 0.000 0.454 349 H N -1.062 118.098 119.070 0.150 0.000 2.894 349 H HA 0.443 4.749 4.556 -0.417 0.000 0.368 349 H C -0.208 175.186 175.328 0.111 0.000 1.181 349 H CA -0.865 55.315 56.048 0.219 0.000 1.146 349 H CB 0.965 30.901 29.762 0.291 0.000 1.839 349 H HN 0.418 nan 8.280 nan 0.000 0.557 350 N N 0.497 119.338 118.700 0.235 0.000 2.444 350 N HA 0.100 4.593 4.740 -0.413 0.000 0.255 350 N C 0.104 175.683 175.510 0.114 0.000 1.255 350 N CA -0.210 52.911 53.050 0.119 0.000 0.933 350 N CB 0.642 39.211 38.487 0.137 0.000 1.143 350 N HN 0.738 nan 8.380 nan 0.000 0.453 351 A N 1.235 124.080 122.820 0.041 0.000 2.584 351 A HA 0.194 4.266 4.320 -0.413 0.000 0.239 351 A C 0.406 178.007 177.584 0.029 0.000 1.043 351 A CA 0.069 52.121 52.037 0.026 0.000 0.756 351 A CB -0.438 18.564 19.000 0.003 0.000 0.963 351 A HN 0.646 nan 8.150 nan 0.000 0.511 352 L N 3.800 125.025 121.223 0.003 0.000 2.322 352 L HA 0.507 4.599 4.340 -0.413 0.000 0.269 352 L C -1.632 175.214 176.870 -0.041 0.000 1.012 352 L CA -2.062 52.740 54.840 -0.064 0.000 0.815 352 L CB 1.379 43.326 42.059 -0.186 0.000 1.295 352 L HN 0.604 nan 8.230 nan 0.000 0.438 353 P HA 0.046 nan 4.420 nan 0.000 0.272 353 P C -0.326 176.954 177.300 -0.034 0.000 1.230 353 P CA -0.337 62.747 63.100 -0.027 0.000 0.788 353 P CB 0.568 32.256 31.700 -0.019 0.000 0.949 354 D N -0.259 120.127 120.400 -0.023 0.000 2.351 354 D HA -0.147 4.246 4.640 -0.413 0.000 0.216 354 D C 1.117 177.402 176.300 -0.025 0.000 0.968 354 D CA 1.449 55.435 54.000 -0.022 0.000 0.899 354 D CB -1.073 39.718 40.800 -0.015 0.000 0.907 354 D HN 0.469 nan 8.370 nan 0.000 0.514 355 T N -2.005 112.534 114.554 -0.025 0.000 3.085 355 T HA 0.112 4.214 4.350 -0.413 0.000 0.263 355 T C 0.995 175.675 174.700 -0.033 0.000 1.127 355 T CA -0.054 62.032 62.100 -0.023 0.000 1.103 355 T CB -0.165 68.695 68.868 -0.015 0.000 0.921 355 T HN 0.107 nan 8.240 nan 0.000 0.510 356 L N 1.497 122.686 121.223 -0.057 0.000 2.333 356 L HA 0.548 4.640 4.340 -0.413 0.000 0.280 356 L C -0.487 176.317 176.870 -0.109 0.000 1.004 356 L CA -1.086 53.701 54.840 -0.089 0.000 0.820 356 L CB 1.802 43.778 42.059 -0.139 0.000 1.247 356 L HN -0.086 nan 8.230 nan 0.000 0.416 357 K N 3.845 124.187 120.400 -0.097 0.000 2.274 357 K HA 0.621 4.694 4.320 -0.413 0.000 0.262 357 K C -0.990 175.527 176.600 -0.138 0.000 0.961 357 K CA -0.636 55.596 56.287 -0.091 0.000 0.833 357 K CB 2.728 35.199 32.500 -0.049 0.000 1.102 357 K HN 0.216 nan 8.250 nan 0.000 0.436 358 V N 2.336 122.142 119.914 -0.180 0.000 2.487 358 V HA 0.460 4.332 4.120 -0.413 0.000 0.298 358 V C 0.014 176.005 176.094 -0.171 0.000 1.028 358 V CA -0.736 61.400 62.300 -0.273 0.000 0.860 358 V CB 1.859 33.328 31.823 -0.591 0.000 0.991 358 V HN 0.960 nan 8.190 nan 0.000 0.427 359 T N 1.258 115.677 114.554 -0.225 0.000 2.916 359 T HA 0.798 4.900 4.350 -0.413 0.000 0.292 359 T C -1.284 173.248 174.700 -0.280 0.000 1.055 359 T CA -0.711 61.318 62.100 -0.119 0.000 1.009 359 T CB 1.852 70.702 68.868 -0.030 0.000 1.118 359 T HN 0.310 nan 8.240 nan 0.000 0.497 360 Y N 0.049 120.354 120.300 0.008 0.000 2.409 360 Y HA 0.521 4.815 4.550 -0.426 0.000 0.343 360 Y C -0.318 175.585 175.900 0.006 0.000 0.973 360 Y CA -1.048 57.060 58.100 0.014 0.000 1.064 360 Y CB 1.679 40.154 38.460 0.025 0.000 1.207 360 Y HN 0.632 nan 8.280 nan 0.000 0.452 361 D N 1.226 121.693 120.400 0.111 0.000 2.175 361 D HA 0.415 4.808 4.640 -0.413 0.000 0.248 361 D C -0.813 175.417 176.300 -0.117 0.000 1.047 361 D CA -0.391 53.544 54.000 -0.108 0.000 0.883 361 D CB 1.730 42.355 40.800 -0.292 0.000 1.180 361 D HN 0.327 nan 8.370 nan 0.000 0.438 362 S N 1.115 116.659 115.700 -0.259 0.000 2.530 362 S HA 0.391 4.613 4.470 -0.413 0.000 0.322 362 S C -0.559 173.718 174.600 -0.537 0.000 1.085 362 S CA -0.684 57.400 58.200 -0.193 0.000 1.096 362 S CB 0.264 63.585 63.200 0.202 0.000 0.988 362 S HN 0.224 nan 8.310 nan 0.000 0.466 363 F N 1.972 121.797 119.950 -0.208 0.000 2.359 363 F HA 0.298 4.643 4.527 -0.304 0.000 0.355 363 F C 0.603 176.266 175.800 -0.229 0.000 1.132 363 F CA -0.825 57.066 58.000 -0.180 0.000 1.246 363 F CB -0.085 38.834 39.000 -0.136 0.000 1.569 363 F HN 0.407 nan 8.300 nan 0.000 0.561 364 c N 0.553 119.097 118.600 -0.093 0.000 2.520 364 c HA 0.225 4.547 4.570 -0.413 0.000 0.376 364 c C 1.776 175.837 174.090 -0.049 0.000 1.268 364 c CA -0.439 55.829 56.329 -0.102 0.000 2.414 364 c CB 1.108 43.554 42.510 -0.107 0.000 2.521 364 c HN 0.843 nan 8.230 nan 0.000 0.618 365 S N 0.588 116.264 115.700 -0.041 0.000 2.605 365 S HA -0.058 4.164 4.470 -0.413 0.000 0.217 365 S C 0.853 175.441 174.600 -0.021 0.000 0.958 365 S CA 0.331 58.517 58.200 -0.024 0.000 0.919 365 S CB -0.536 62.654 63.200 -0.017 0.000 0.780 365 S HN 0.883 nan 8.310 nan 0.000 0.507 366 N N 1.187 119.870 118.700 -0.028 0.000 2.236 366 N HA 0.179 4.671 4.740 -0.413 0.000 0.196 366 N C 0.553 176.048 175.510 -0.025 0.000 1.114 366 N CA 0.270 53.307 53.050 -0.023 0.000 0.859 366 N CB -0.078 38.397 38.487 -0.019 0.000 0.982 366 N HN 0.372 nan 8.380 nan 0.000 0.493 367 G N 0.905 109.687 108.800 -0.030 0.000 4.106 367 G HA2 0.468 4.180 3.960 -0.413 0.000 0.344 367 G HA3 0.468 4.180 3.960 -0.413 0.000 0.344 367 G C -0.720 174.144 174.900 -0.060 0.000 1.477 367 G CA -0.340 44.738 45.100 -0.036 0.000 1.068 367 G HN 0.043 nan 8.290 nan 0.000 0.488 368 V N 1.350 121.204 119.914 -0.100 0.000 2.811 368 V HA 0.419 4.291 4.120 -0.413 0.000 0.302 368 V C 0.526 176.465 176.094 -0.258 0.000 1.063 368 V CA 0.299 62.486 62.300 -0.187 0.000 1.088 368 V CB 1.457 33.143 31.823 -0.229 0.000 0.982 368 V HN 0.553 nan 8.190 nan 0.000 0.485 369 T N 4.010 118.377 114.554 -0.313 0.000 2.841 369 T HA 0.518 4.620 4.350 -0.413 0.000 0.285 369 T C -0.784 173.670 174.700 -0.410 0.000 0.991 369 T CA -0.505 61.408 62.100 -0.313 0.000 0.966 369 T CB 0.700 69.499 68.868 -0.115 0.000 0.962 369 T HN 0.753 nan 8.240 nan 0.000 0.438 370 H N 1.335 120.312 119.070 -0.155 0.000 2.499 370 H HA 0.712 5.206 4.556 -0.103 0.000 0.340 370 H C 0.147 175.380 175.328 -0.158 0.000 1.148 370 H CA -0.947 55.037 56.048 -0.107 0.000 1.215 370 H CB 1.439 31.170 29.762 -0.053 0.000 1.529 370 H HN 0.229 nan 8.280 nan 0.000 0.510 371 R N 1.635 122.162 120.500 0.044 0.000 2.628 371 R HA 0.243 4.335 4.340 -0.413 0.000 0.288 371 R C -0.512 175.809 176.300 0.034 0.000 0.980 371 R CA -1.009 55.089 56.100 -0.004 0.000 0.891 371 R CB 1.425 31.720 30.300 -0.008 0.000 1.188 371 R HN 0.823 nan 8.270 nan 0.000 0.450 372 N N 1.748 120.467 118.700 0.032 0.000 2.740 372 N HA -0.167 4.325 4.740 -0.413 0.000 0.248 372 N C -0.787 174.755 175.510 0.054 0.000 1.062 372 N CA 1.008 54.080 53.050 0.036 0.000 0.704 372 N CB -0.530 37.972 38.487 0.026 0.000 0.968 372 N HN 0.581 nan 8.380 nan 0.000 0.547 373 Q N -0.250 119.603 119.800 0.088 0.000 2.205 373 Q HA 0.329 4.421 4.340 -0.413 0.000 0.249 373 Q C -1.163 174.929 176.000 0.154 0.000 0.948 373 Q CA -1.382 54.474 55.803 0.088 0.000 0.895 373 Q CB 0.867 29.637 28.738 0.054 0.000 1.249 373 Q HN 0.064 nan 8.270 nan 0.000 0.458 374 P HA -0.072 nan 4.420 nan 0.000 0.221 374 P C -0.177 177.251 177.300 0.215 0.000 1.150 374 P CA 1.214 64.406 63.100 0.152 0.000 0.800 374 P CB 0.698 32.430 31.700 0.052 0.000 0.787 375 R N -1.017 119.516 120.500 0.056 0.000 2.771 375 R HA 0.554 4.646 4.340 -0.413 0.000 0.274 375 R C 0.126 176.237 176.300 -0.315 0.000 0.987 375 R CA -0.827 55.113 56.100 -0.267 0.000 0.908 375 R CB 1.701 31.878 30.300 -0.204 0.000 1.213 375 R HN -0.101 nan 8.270 nan 0.000 0.468 376 G N 0.449 108.791 108.800 -0.763 0.000 2.441 376 G HA2 0.215 3.927 3.960 -0.413 0.000 0.243 376 G HA3 0.215 3.927 3.960 -0.413 0.000 0.243 376 G C -0.714 174.074 174.900 -0.187 0.000 1.281 376 G CA 0.341 45.171 45.100 -0.449 0.000 0.854 376 G HN 0.497 nan 8.290 nan 0.000 0.560 377 D N 0.065 120.533 120.400 0.113 0.000 2.613 377 D HA 0.334 4.726 4.640 -0.413 0.000 0.230 377 D C -1.263 175.097 176.300 0.100 0.000 1.365 377 D CA -0.340 53.621 54.000 -0.065 0.000 0.976 377 D CB 1.089 41.813 40.800 -0.126 0.000 1.415 377 D HN 0.333 nan 8.370 nan 0.000 0.589 378 c N 3.202 121.770 118.600 -0.053 0.000 2.535 378 c HA 0.566 4.888 4.570 -0.413 0.000 0.319 378 c C -0.244 173.775 174.090 -0.118 0.000 1.171 378 c CA -0.766 55.550 56.329 -0.022 0.000 1.394 378 c CB 1.551 44.051 42.510 -0.017 0.000 1.990 378 c HN 0.603 nan 8.230 nan 0.000 0.466 379 D N 0.386 120.751 120.400 -0.059 0.000 2.385 379 D HA 0.558 4.950 4.640 -0.413 0.000 0.254 379 D C 0.962 177.250 176.300 -0.020 0.000 1.053 379 D CA 1.145 55.116 54.000 -0.048 0.000 0.992 379 D CB 1.436 42.225 40.800 -0.018 0.000 1.145 379 D HN 1.051 nan 8.370 nan 0.000 0.523 380 G N 0.343 109.141 108.800 -0.003 0.000 2.249 380 G HA2 -0.195 3.517 3.960 -0.413 0.000 0.273 380 G HA3 -0.195 3.517 3.960 -0.413 0.000 0.273 380 G C 0.147 175.058 174.900 0.018 0.000 1.036 380 G CA 0.442 45.547 45.100 0.008 0.000 0.824 380 G HN 0.413 nan 8.290 nan 0.000 0.504 381 V N 0.039 119.974 119.914 0.035 0.000 2.572 381 V HA 0.413 4.285 4.120 -0.413 0.000 0.291 381 V C 0.598 176.738 176.094 0.077 0.000 1.039 381 V CA 0.311 62.654 62.300 0.071 0.000 1.055 381 V CB 1.326 33.227 31.823 0.131 0.000 0.969 381 V HN 0.578 nan 8.190 nan 0.000 0.482 382 Q N 3.360 123.197 119.800 0.062 0.000 2.387 382 Q HA 0.617 4.709 4.340 -0.413 0.000 0.273 382 Q C -0.772 175.246 176.000 0.031 0.000 1.089 382 Q CA -0.872 54.958 55.803 0.044 0.000 0.824 382 Q CB 2.583 31.335 28.738 0.023 0.000 1.367 382 Q HN 0.616 nan 8.270 nan 0.000 0.443 383 I N 2.488 123.071 120.570 0.022 0.000 2.683 383 I HA -0.120 3.802 4.170 -0.413 0.000 0.286 383 I C 0.642 176.745 176.117 -0.023 0.000 1.175 383 I CA 0.376 61.674 61.300 -0.004 0.000 1.429 383 I CB 0.015 38.018 38.000 0.004 0.000 1.371 383 I HN 0.756 nan 8.210 nan 0.000 0.569 384 N N 2.220 120.890 118.700 -0.051 0.000 2.936 384 N HA -0.171 4.321 4.740 -0.413 0.000 0.236 384 N C -0.198 175.285 175.510 -0.045 0.000 0.930 384 N CA 1.119 54.138 53.050 -0.052 0.000 0.966 384 N CB -0.496 37.970 38.487 -0.035 0.000 1.090 384 N HN 0.518 nan 8.380 nan 0.000 0.592 385 V N 1.203 121.096 119.914 -0.035 0.000 2.277 385 V HA 0.505 4.377 4.120 -0.413 0.000 0.269 385 V C -2.295 173.784 176.094 -0.026 0.000 1.036 385 V CA -1.450 60.834 62.300 -0.026 0.000 0.821 385 V CB 1.305 33.119 31.823 -0.014 0.000 1.052 385 V HN -0.127 nan 8.190 nan 0.000 0.462 386 P HA 0.326 nan 4.420 nan 0.000 0.269 386 P C -0.206 177.088 177.300 -0.010 0.000 1.209 386 P CA 0.056 63.138 63.100 -0.030 0.000 0.776 386 P CB 0.555 32.233 31.700 -0.036 0.000 0.876 387 I N -1.606 118.973 120.570 0.016 0.000 2.750 387 I HA 0.675 4.598 4.170 -0.413 0.000 0.308 387 I C -0.675 175.375 176.117 -0.112 0.000 1.016 387 I CA -0.649 60.607 61.300 -0.073 0.000 1.098 387 I CB 2.291 40.207 38.000 -0.139 0.000 1.279 387 I HN 0.081 nan 8.210 nan 0.000 0.454 388 T N 3.740 118.184 114.554 -0.184 0.000 2.841 388 T HA 0.614 4.716 4.350 -0.413 0.000 0.283 388 T C -0.875 173.728 174.700 -0.162 0.000 1.000 388 T CA -0.207 61.861 62.100 -0.052 0.000 0.977 388 T CB 1.143 70.043 68.868 0.054 0.000 0.979 388 T HN 0.357 nan 8.240 nan 0.000 0.446 389 F N 1.707 121.795 119.950 0.231 0.000 2.482 389 F HA 0.462 4.739 4.527 -0.417 0.000 0.331 389 F C 0.533 176.438 175.800 0.176 0.000 1.115 389 F CA -1.010 57.106 58.000 0.193 0.000 0.955 389 F CB 1.920 41.021 39.000 0.168 0.000 1.136 389 F HN 0.383 nan 8.300 nan 0.000 0.452 390 Q N 3.193 123.197 119.800 0.340 0.000 2.331 390 Q HA 0.517 4.610 4.340 -0.413 0.000 0.257 390 Q C -1.412 174.565 176.000 -0.039 0.000 0.957 390 Q CA -0.547 55.358 55.803 0.170 0.000 0.923 390 Q CB 1.301 30.222 28.738 0.305 0.000 1.212 390 Q HN 0.576 nan 8.270 nan 0.000 0.443 391 V N 5.043 124.741 119.914 -0.360 0.000 2.407 391 V HA 0.358 4.230 4.120 -0.413 0.000 0.278 391 V C -0.272 175.540 176.094 -0.470 0.000 1.037 391 V CA -0.476 61.450 62.300 -0.624 0.000 0.900 391 V CB 1.295 32.490 31.823 -1.046 0.000 0.983 391 V HN 0.697 nan 8.190 nan 0.000 0.459 392 K N 3.927 124.143 120.400 -0.306 0.000 2.358 392 K HA 0.702 4.774 4.320 -0.413 0.000 0.260 392 K C -1.421 175.116 176.600 -0.105 0.000 0.956 392 K CA -0.609 55.600 56.287 -0.130 0.000 0.834 392 K CB 2.354 34.809 32.500 -0.075 0.000 1.102 392 K HN 0.456 nan 8.250 nan 0.000 0.431 393 V N 2.537 122.451 119.914 0.001 0.000 2.487 393 V HA 0.368 4.240 4.120 -0.413 0.000 0.298 393 V C -0.449 175.658 176.094 0.021 0.000 1.028 393 V CA -0.669 61.639 62.300 0.014 0.000 0.860 393 V CB 1.844 33.746 31.823 0.133 0.000 0.991 393 V HN 0.755 nan 8.190 nan 0.000 0.427 394 T N 3.932 118.479 114.554 -0.011 0.000 2.841 394 T HA 0.720 4.822 4.350 -0.413 0.000 0.285 394 T C -0.025 174.670 174.700 -0.008 0.000 0.991 394 T CA -0.327 61.773 62.100 0.000 0.000 0.966 394 T CB 1.737 70.603 68.868 -0.004 0.000 0.962 394 T HN 0.903 nan 8.240 nan 0.000 0.438 395 A N 1.915 124.739 122.820 0.006 0.000 2.310 395 A HA 0.601 4.673 4.320 -0.413 0.000 0.299 395 A C 1.386 178.972 177.584 0.003 0.000 1.147 395 A CA -0.537 51.500 52.037 0.001 0.000 0.818 395 A CB 0.380 19.386 19.000 0.011 0.000 1.096 395 A HN 0.922 nan 8.150 nan 0.000 0.495 396 T N -1.161 113.392 114.554 -0.002 0.000 3.081 396 T HA 0.221 4.323 4.350 -0.413 0.000 0.255 396 T C 0.375 175.077 174.700 0.003 0.000 1.113 396 T CA 0.851 62.951 62.100 0.000 0.000 1.082 396 T CB -0.483 68.382 68.868 -0.004 0.000 0.939 396 T HN 0.867 nan 8.240 nan 0.000 0.506 397 E N -0.768 119.434 120.200 0.004 0.000 2.460 397 E HA 0.475 4.577 4.350 -0.413 0.000 0.277 397 E C -1.408 175.196 176.600 0.007 0.000 1.010 397 E CA -1.326 55.076 56.400 0.005 0.000 0.838 397 E CB 0.606 30.307 29.700 0.001 0.000 1.448 397 E HN 0.033 nan 8.360 nan 0.000 0.462 398 c N 2.255 120.859 118.600 0.006 0.000 2.595 398 c HA 0.301 4.624 4.570 -0.413 0.000 0.374 398 c C 0.487 174.580 174.090 0.006 0.000 1.250 398 c CA -0.670 55.664 56.329 0.008 0.000 1.595 398 c CB -2.755 39.757 42.510 0.003 0.000 2.257 398 c HN 0.457 nan 8.230 nan 0.000 0.568 399 I N 2.355 122.930 120.570 0.007 0.000 2.764 399 I HA 0.323 4.245 4.170 -0.413 0.000 0.294 399 I C 0.502 176.621 176.117 0.003 0.000 1.045 399 I CA -0.253 61.050 61.300 0.005 0.000 1.340 399 I CB 0.382 38.385 38.000 0.006 0.000 1.436 399 I HN 0.601 nan 8.210 nan 0.000 0.567 400 Q N 3.171 122.973 119.800 0.002 0.000 2.327 400 Q HA 0.175 4.267 4.340 -0.413 0.000 0.254 400 Q C -0.231 175.768 176.000 -0.001 0.000 0.952 400 Q CA -0.408 55.396 55.803 0.001 0.000 0.884 400 Q CB 0.884 29.622 28.738 0.001 0.000 1.224 400 Q HN 0.846 nan 8.270 nan 0.000 0.422 401 E N 2.392 122.587 120.200 -0.008 0.000 2.558 401 E HA -0.101 4.001 4.350 -0.413 0.000 0.255 401 E C -0.664 175.932 176.600 -0.007 0.000 0.968 401 E CA 0.470 56.858 56.400 -0.020 0.000 0.939 401 E CB 0.431 30.114 29.700 -0.028 0.000 0.921 401 E HN 0.679 nan 8.360 nan 0.000 0.477 402 Q N 1.901 121.701 119.800 -0.001 0.000 2.626 402 Q HA 0.539 4.632 4.340 -0.413 0.000 0.300 402 Q C -1.324 174.692 176.000 0.027 0.000 0.988 402 Q CA -1.116 54.702 55.803 0.025 0.000 0.761 402 Q CB 1.482 30.253 28.738 0.054 0.000 1.494 402 Q HN 0.472 nan 8.270 nan 0.000 0.439 403 S N -0.107 115.624 115.700 0.052 0.000 2.634 403 S HA 0.922 5.144 4.470 -0.413 0.000 0.296 403 S C -0.763 173.940 174.600 0.172 0.000 1.104 403 S CA -0.603 57.614 58.200 0.028 0.000 0.920 403 S CB 1.302 64.486 63.200 -0.027 0.000 1.111 403 S HN 0.723 nan 8.310 nan 0.000 0.493 404 F N -0.746 119.208 119.950 0.006 0.000 2.715 404 F HA 0.854 5.131 4.527 -0.416 0.000 0.318 404 F C -1.207 174.629 175.800 0.060 0.000 1.141 404 F CA -1.323 56.702 58.000 0.040 0.000 0.950 404 F CB 0.972 40.005 39.000 0.055 0.000 1.374 404 F HN 0.663 nan 8.300 nan 0.000 0.477 405 V N 0.058 120.139 119.914 0.278 0.000 2.864 405 V HA 0.757 4.629 4.120 -0.413 0.000 0.314 405 V C -0.885 175.408 176.094 0.331 0.000 1.073 405 V CA -0.996 61.395 62.300 0.152 0.000 0.956 405 V CB 1.700 33.597 31.823 0.124 0.000 1.023 405 V HN 0.869 nan 8.190 nan 0.000 0.435 406 I N 3.248 123.959 120.570 0.234 0.000 2.474 406 I HA 0.695 4.617 4.170 -0.413 0.000 0.294 406 I C 0.100 176.330 176.117 0.188 0.000 1.005 406 I CA -0.578 60.902 61.300 0.300 0.000 1.113 406 I CB 1.929 40.146 38.000 0.362 0.000 1.289 406 I HN 0.672 nan 8.210 nan 0.000 0.436 407 R N 3.801 124.388 120.500 0.145 0.000 2.771 407 R HA 0.763 4.856 4.340 -0.413 0.000 0.274 407 R C -1.101 175.230 176.300 0.051 0.000 0.987 407 R CA -0.979 55.188 56.100 0.111 0.000 0.908 407 R CB 2.240 32.604 30.300 0.106 0.000 1.213 407 R HN 0.670 nan 8.270 nan 0.000 0.468 408 A N 3.231 126.109 122.820 0.096 0.000 2.289 408 A HA 0.393 4.465 4.320 -0.413 0.000 0.298 408 A C 0.123 177.842 177.584 0.226 0.000 1.208 408 A CA -0.603 51.476 52.037 0.069 0.000 0.845 408 A CB 0.262 19.246 19.000 -0.027 0.000 1.125 408 A HN 0.598 nan 8.150 nan 0.000 0.517 409 L N 2.320 123.619 121.223 0.127 0.000 2.499 409 L HA 0.318 4.410 4.340 -0.413 0.000 0.273 409 L C 1.485 178.359 176.870 0.007 0.000 1.195 409 L CA 1.177 56.060 54.840 0.070 0.000 0.882 409 L CB -0.014 42.063 42.059 0.031 0.000 1.133 409 L HN 1.203 nan 8.230 nan 0.000 0.483 410 G N 2.653 111.381 108.800 -0.120 0.000 2.175 410 G HA2 -0.265 3.447 3.960 -0.413 0.000 0.244 410 G HA3 -0.265 3.447 3.960 -0.413 0.000 0.244 410 G C -0.206 174.326 174.900 -0.613 0.000 0.982 410 G CA -0.441 44.429 45.100 -0.385 0.000 0.641 410 G HN 0.449 nan 8.290 nan 0.000 0.527 411 F N -0.090 119.903 119.950 0.070 0.000 2.563 411 F HA 0.561 4.839 4.527 -0.414 0.000 0.316 411 F C 1.493 177.342 175.800 0.081 0.000 1.076 411 F CA -0.176 57.886 58.000 0.102 0.000 0.921 411 F CB 1.907 41.017 39.000 0.183 0.000 1.209 411 F HN 0.045 nan 8.300 nan 0.000 0.462 412 T N -3.110 111.599 114.554 0.259 0.000 3.088 412 T HA 0.037 4.139 4.350 -0.413 0.000 0.259 412 T C 0.129 174.922 174.700 0.155 0.000 1.122 412 T CA 0.018 62.213 62.100 0.158 0.000 1.095 412 T CB -0.665 68.271 68.868 0.113 0.000 0.930 412 T HN 0.387 nan 8.240 nan 0.000 0.508 413 D N 1.116 121.634 120.400 0.196 0.000 2.449 413 D HA 0.390 4.783 4.640 -0.413 0.000 0.236 413 D C -0.296 176.084 176.300 0.134 0.000 1.149 413 D CA 0.423 54.513 54.000 0.150 0.000 0.878 413 D CB 0.504 41.396 40.800 0.154 0.000 1.198 413 D HN 0.392 nan 8.370 nan 0.000 0.446 414 I N 1.160 121.791 120.570 0.102 0.000 2.533 414 I HA 0.218 4.140 4.170 -0.413 0.000 0.290 414 I C -0.875 175.289 176.117 0.077 0.000 1.056 414 I CA -1.045 60.309 61.300 0.089 0.000 1.057 414 I CB 2.099 40.139 38.000 0.066 0.000 1.240 414 I HN -0.003 nan 8.210 nan 0.000 0.423 415 V N 4.706 124.671 119.914 0.086 0.000 2.350 415 V HA 0.287 4.159 4.120 -0.413 0.000 0.276 415 V C 0.193 176.277 176.094 -0.017 0.000 1.028 415 V CA -0.367 61.969 62.300 0.059 0.000 0.860 415 V CB 1.408 33.310 31.823 0.131 0.000 0.990 415 V HN 0.707 nan 8.190 nan 0.000 0.453 416 T N 5.181 119.696 114.554 -0.066 0.000 2.743 416 T HA 0.442 4.544 4.350 -0.413 0.000 0.293 416 T C -0.127 174.420 174.700 -0.255 0.000 0.945 416 T CA -0.181 61.840 62.100 -0.132 0.000 1.030 416 T CB 1.107 69.921 68.868 -0.089 0.000 0.912 416 T HN 0.372 nan 8.240 nan 0.000 0.483 417 V N 4.831 124.486 119.914 -0.432 0.000 2.334 417 V HA 0.364 4.237 4.120 -0.413 0.000 0.281 417 V C 0.163 175.981 176.094 -0.460 0.000 1.016 417 V CA -0.864 61.070 62.300 -0.610 0.000 0.832 417 V CB 1.381 32.500 31.823 -1.174 0.000 0.999 417 V HN 0.796 nan 8.190 nan 0.000 0.439 418 Q N 3.392 122.999 119.800 -0.322 0.000 2.256 418 Q HA 0.614 4.706 4.340 -0.413 0.000 0.254 418 Q C -1.434 174.429 176.000 -0.229 0.000 0.916 418 Q CA -0.331 55.336 55.803 -0.228 0.000 0.932 418 Q CB 1.922 30.539 28.738 -0.201 0.000 1.207 418 Q HN 0.596 nan 8.270 nan 0.000 0.426 419 V N 6.043 125.871 119.914 -0.142 0.000 2.444 419 V HA 0.490 4.362 4.120 -0.413 0.000 0.294 419 V C -0.533 175.483 176.094 -0.131 0.000 1.022 419 V CA -0.579 61.660 62.300 -0.101 0.000 0.850 419 V CB 1.595 33.452 31.823 0.056 0.000 0.992 419 V HN 0.731 nan 8.190 nan 0.000 0.426 420 L N 7.201 128.300 121.223 -0.207 0.000 2.388 420 L HA 0.639 4.732 4.340 -0.413 0.000 0.264 420 L C -2.458 174.378 176.870 -0.056 0.000 0.998 420 L CA -1.813 52.921 54.840 -0.177 0.000 0.817 420 L CB 3.289 45.118 42.059 -0.384 0.000 1.338 420 L HN 0.413 nan 8.230 nan 0.000 0.414 421 P HA 0.082 nan 4.420 nan 0.000 0.274 421 P C -1.410 175.962 177.300 0.120 0.000 1.231 421 P CA -0.457 62.674 63.100 0.052 0.000 0.790 421 P CB 1.211 32.931 31.700 0.033 0.000 0.951 422 Q N 1.353 121.216 119.800 0.105 0.000 2.965 422 Q HA 0.328 4.421 4.340 -0.413 0.000 0.288 422 Q C -0.710 175.319 176.000 0.048 0.000 0.974 422 Q CA -0.089 55.776 55.803 0.104 0.000 0.849 422 Q CB -0.618 28.197 28.738 0.128 0.000 1.280 422 Q HN 0.345 nan 8.270 nan 0.000 0.441 423 c N 0.736 119.353 118.600 0.028 0.000 3.545 423 c HA 0.338 4.661 4.570 -0.413 0.000 0.368 423 c C 0.142 174.218 174.090 -0.024 0.000 1.400 423 c CA -0.243 56.087 56.329 0.001 0.000 1.848 423 c CB 0.386 42.895 42.510 -0.002 0.000 2.576 423 c HN 0.562 nan 8.230 nan 0.000 0.683 424 E N 0.757 120.945 120.200 -0.019 0.000 2.301 424 E HA 0.280 4.382 4.350 -0.413 0.000 0.275 424 E C -0.711 175.863 176.600 -0.043 0.000 1.030 424 E CA 0.151 56.526 56.400 -0.040 0.000 0.852 424 E CB 1.193 30.876 29.700 -0.028 0.000 1.060 424 E HN 0.351 nan 8.360 nan 0.000 0.401 425 c N 2.328 120.889 118.600 -0.064 0.000 2.365 425 c HA 0.386 4.708 4.570 -0.413 0.000 0.351 425 c C 0.556 174.626 174.090 -0.034 0.000 1.240 425 c CA -0.872 55.427 56.329 -0.050 0.000 2.062 425 c CB 0.172 42.636 42.510 -0.078 0.000 2.387 425 c HN 0.382 nan 8.230 nan 0.000 0.537 426 R N 1.949 122.439 120.500 -0.018 0.000 2.369 426 R HA 0.348 4.440 4.340 -0.413 0.000 0.310 426 R C -0.812 175.491 176.300 0.005 0.000 1.141 426 R CA 0.022 56.115 56.100 -0.012 0.000 1.116 426 R CB 0.408 30.697 30.300 -0.019 0.000 1.135 426 R HN 0.754 nan 8.270 nan 0.000 0.529 427 c N 1.430 120.037 118.600 0.012 0.000 2.349 427 c HA 0.485 4.807 4.570 -0.413 0.000 0.361 427 c C 0.866 174.975 174.090 0.032 0.000 1.189 427 c CA -0.903 55.448 56.329 0.036 0.000 2.155 427 c CB 1.361 43.903 42.510 0.054 0.000 2.336 427 c HN 0.542 nan 8.230 nan 0.000 0.540 428 R N 1.764 122.289 120.500 0.040 0.000 2.347 428 R HA 0.304 4.396 4.340 -0.413 0.000 0.304 428 R C -0.337 175.989 176.300 0.044 0.000 1.072 428 R CA 0.073 56.194 56.100 0.034 0.000 0.980 428 R CB 0.401 30.720 30.300 0.031 0.000 0.986 428 R HN 0.815 nan 8.270 nan 0.000 0.448 429 D N 0.954 121.378 120.400 0.039 0.000 2.478 429 D HA -0.042 4.350 4.640 -0.413 0.000 0.263 429 D C 0.524 176.851 176.300 0.046 0.000 1.153 429 D CA -0.626 53.404 54.000 0.051 0.000 1.038 429 D CB 0.555 41.386 40.800 0.051 0.000 1.120 429 D HN 0.497 nan 8.370 nan 0.000 0.564 430 Q N -0.325 119.508 119.800 0.054 0.000 2.280 430 Q HA 0.042 4.134 4.340 -0.413 0.000 0.202 430 Q C 0.859 176.872 176.000 0.022 0.000 0.903 430 Q CA 0.082 55.904 55.803 0.033 0.000 0.948 430 Q CB -0.130 28.624 28.738 0.027 0.000 1.058 430 Q HN 0.462 nan 8.270 nan 0.000 0.493 431 S N 1.732 117.448 115.700 0.028 0.000 2.387 431 S HA -0.189 4.033 4.470 -0.413 0.000 0.230 431 S C 1.703 176.308 174.600 0.009 0.000 1.035 431 S CA 1.137 59.350 58.200 0.021 0.000 1.014 431 S CB -0.298 62.915 63.200 0.022 0.000 0.836 431 S HN 0.528 nan 8.310 nan 0.000 0.466 432 R N 0.893 121.396 120.500 0.006 0.000 2.334 432 R HA 0.343 4.435 4.340 -0.413 0.000 0.216 432 R C -0.594 175.702 176.300 -0.007 0.000 0.905 432 R CA 0.314 56.414 56.100 -0.000 0.000 1.064 432 R CB 0.125 30.425 30.300 0.001 0.000 1.046 432 R HN 0.330 nan 8.270 nan 0.000 0.508 433 D N -0.085 120.308 120.400 -0.011 0.000 2.613 433 D HA 0.141 4.533 4.640 -0.413 0.000 0.230 433 D C 0.190 176.470 176.300 -0.032 0.000 1.365 433 D CA -0.406 53.581 54.000 -0.022 0.000 0.976 433 D CB 0.998 41.784 40.800 -0.023 0.000 1.415 433 D HN -0.160 nan 8.370 nan 0.000 0.589 434 R N 0.871 121.348 120.500 -0.039 0.000 2.280 434 R HA -0.024 4.068 4.340 -0.413 0.000 0.207 434 R C 1.724 177.981 176.300 -0.071 0.000 1.043 434 R CA 1.036 57.104 56.100 -0.052 0.000 1.006 434 R CB 0.153 30.426 30.300 -0.046 0.000 0.885 434 R HN 0.360 nan 8.270 nan 0.000 0.467 435 S N 0.099 115.753 115.700 -0.075 0.000 2.528 435 S HA 0.087 4.309 4.470 -0.413 0.000 0.219 435 S C 0.844 175.368 174.600 -0.126 0.000 0.985 435 S CA -0.221 57.911 58.200 -0.112 0.000 0.914 435 S CB -0.031 63.098 63.200 -0.118 0.000 0.776 435 S HN 0.093 nan 8.310 nan 0.000 0.526 436 L N 1.667 122.842 121.223 -0.079 0.000 2.490 436 L HA 0.139 4.232 4.340 -0.413 0.000 0.274 436 L C 0.812 177.653 176.870 -0.047 0.000 1.201 436 L CA -0.469 54.339 54.840 -0.053 0.000 0.869 436 L CB -0.085 41.961 42.059 -0.022 0.000 1.123 436 L HN 0.432 nan 8.230 nan 0.000 0.484 437 c N 2.871 121.466 118.600 -0.008 0.000 4.356 437 c HA -0.189 4.133 4.570 -0.413 0.000 0.296 437 c C 1.326 175.451 174.090 0.059 0.000 1.424 437 c CA 0.303 56.651 56.329 0.031 0.000 2.000 437 c CB -3.086 39.420 42.510 -0.006 0.000 1.262 437 c HN 1.087 nan 8.230 nan 0.000 0.789 438 H N -2.253 116.773 119.070 -0.073 0.000 3.010 438 H HA -0.279 4.029 4.556 -0.413 0.000 0.272 438 H C 1.505 176.748 175.328 -0.143 0.000 1.151 438 H CA 1.874 57.869 56.048 -0.088 0.000 1.159 438 H CB -1.290 28.427 29.762 -0.073 0.000 1.295 438 H HN 1.740 nan 8.280 nan 0.000 0.344 439 G N 0.467 109.213 108.800 -0.090 0.000 2.225 439 G HA2 -0.328 3.384 3.960 -0.413 0.000 0.267 439 G HA3 -0.328 3.384 3.960 -0.413 0.000 0.267 439 G C 0.705 175.458 174.900 -0.243 0.000 1.024 439 G CA 0.929 45.940 45.100 -0.148 0.000 0.784 439 G HN 0.378 nan 8.290 nan 0.000 0.507 440 K N -0.289 119.931 120.400 -0.299 0.000 2.826 440 K HA 0.496 4.568 4.320 -0.413 0.000 0.206 440 K C 0.723 177.099 176.600 -0.374 0.000 1.116 440 K CA 0.454 56.433 56.287 -0.514 0.000 1.045 440 K CB 0.968 32.864 32.500 -1.006 0.000 0.758 440 K HN 1.036 nan 8.250 nan 0.000 0.465 441 G N 0.007 108.609 108.800 -0.329 0.000 2.441 441 G HA2 0.485 4.197 3.960 -0.413 0.000 0.294 441 G HA3 0.485 4.197 3.960 -0.413 0.000 0.294 441 G C -1.811 172.865 174.900 -0.372 0.000 1.393 441 G CA -0.821 44.114 45.100 -0.274 0.000 0.796 441 G HN -0.031 nan 8.290 nan 0.000 0.494 442 F N -0.005 119.949 119.950 0.006 0.000 2.420 442 F HA 0.547 4.826 4.527 -0.413 0.000 0.342 442 F C 0.340 176.154 175.800 0.024 0.000 1.113 442 F CA -0.750 57.257 58.000 0.011 0.000 1.059 442 F CB 2.017 41.023 39.000 0.011 0.000 1.128 442 F HN 0.318 nan 8.300 nan 0.000 0.475 443 L N 4.286 125.626 121.223 0.194 0.000 2.313 443 L HA 0.321 4.413 4.340 -0.413 0.000 0.282 443 L C -0.591 176.363 176.870 0.141 0.000 1.092 443 L CA 0.045 54.968 54.840 0.139 0.000 0.831 443 L CB 0.253 42.369 42.059 0.094 0.000 1.159 443 L HN 0.594 nan 8.230 nan 0.000 0.442 444 E N 4.306 124.586 120.200 0.133 0.000 2.402 444 E HA 0.240 4.342 4.350 -0.413 0.000 0.244 444 E C -0.312 176.366 176.600 0.130 0.000 0.945 444 E CA -0.572 55.887 56.400 0.100 0.000 0.774 444 E CB 0.761 30.503 29.700 0.069 0.000 1.296 444 E HN 0.789 nan 8.360 nan 0.000 0.414 445 c N 2.887 121.565 118.600 0.130 0.000 4.028 445 c HA -0.200 4.122 4.570 -0.413 0.000 0.300 445 c C 1.621 175.942 174.090 0.384 0.000 1.399 445 c CA 0.944 57.414 56.329 0.235 0.000 2.051 445 c CB -2.242 40.359 42.510 0.150 0.000 1.318 445 c HN 1.249 nan 8.230 nan 0.000 0.696 446 G N -1.086 107.851 108.800 0.227 0.000 2.213 446 G HA2 -0.255 3.457 3.960 -0.413 0.000 0.236 446 G HA3 -0.255 3.457 3.960 -0.413 0.000 0.236 446 G C -0.066 174.941 174.900 0.179 0.000 0.991 446 G CA 0.219 45.428 45.100 0.180 0.000 0.629 446 G HN 0.770 nan 8.290 nan 0.000 0.517 447 I N 1.486 122.186 120.570 0.218 0.000 2.336 447 I HA 0.370 4.292 4.170 -0.413 0.000 0.292 447 I C 0.537 176.742 176.117 0.147 0.000 0.991 447 I CA -0.982 60.431 61.300 0.188 0.000 1.227 447 I CB 1.579 39.717 38.000 0.229 0.000 1.366 447 I HN 0.088 nan 8.210 nan 0.000 0.466 448 c N 6.186 124.860 118.600 0.123 0.000 2.482 448 c HA 0.301 4.623 4.570 -0.413 0.000 0.378 448 c C 0.562 174.722 174.090 0.116 0.000 1.284 448 c CA -0.769 55.626 56.329 0.110 0.000 1.826 448 c CB -0.668 41.892 42.510 0.085 0.000 2.473 448 c HN 0.584 nan 8.230 nan 0.000 0.562 449 R N 3.015 123.602 120.500 0.145 0.000 2.233 449 R HA 0.265 4.357 4.340 -0.413 0.000 0.334 449 R C -0.552 175.840 176.300 0.152 0.000 1.037 449 R CA -0.154 56.040 56.100 0.156 0.000 0.920 449 R CB 0.256 30.668 30.300 0.187 0.000 1.137 449 R HN 0.714 nan 8.270 nan 0.000 0.492 450 c N 2.320 120.986 118.600 0.110 0.000 2.644 450 c HA 0.117 4.439 4.570 -0.413 0.000 0.417 450 c C 0.757 174.912 174.090 0.108 0.000 1.304 450 c CA -0.682 55.698 56.329 0.084 0.000 2.035 450 c CB 0.078 42.652 42.510 0.107 0.000 2.673 450 c HN 0.621 nan 8.230 nan 0.000 0.602 451 D N 1.739 122.176 120.400 0.062 0.000 2.400 451 D HA 0.100 4.493 4.640 -0.413 0.000 0.238 451 D C 0.386 176.818 176.300 0.219 0.000 1.157 451 D CA 0.492 54.559 54.000 0.113 0.000 0.889 451 D CB 0.335 41.151 40.800 0.027 0.000 1.199 451 D HN 0.536 nan 8.370 nan 0.000 0.436 452 T N 0.814 115.470 114.554 0.170 0.000 2.891 452 T HA 0.334 4.436 4.350 -0.413 0.000 0.296 452 T C 1.412 176.188 174.700 0.128 0.000 1.025 452 T CA 0.901 63.078 62.100 0.127 0.000 1.149 452 T CB 0.367 69.288 68.868 0.088 0.000 1.007 452 T HN 0.630 nan 8.240 nan 0.000 0.528 453 G N 2.137 110.949 108.800 0.020 0.000 2.176 453 G HA2 -0.226 3.487 3.960 -0.413 0.000 0.253 453 G HA3 -0.226 3.487 3.960 -0.413 0.000 0.253 453 G C -0.232 174.438 174.900 -0.383 0.000 0.979 453 G CA -0.258 44.741 45.100 -0.169 0.000 0.641 453 G HN 0.718 nan 8.290 nan 0.000 0.530 454 Y N 0.339 120.636 120.300 -0.006 0.000 2.425 454 Y HA 0.716 5.018 4.550 -0.413 0.000 0.344 454 Y C 0.680 176.575 175.900 -0.009 0.000 0.969 454 Y CA -0.755 57.335 58.100 -0.017 0.000 1.052 454 Y CB 1.485 39.932 38.460 -0.022 0.000 1.215 454 Y HN 0.426 nan 8.280 nan 0.000 0.451 455 I N -0.435 120.203 120.570 0.113 0.000 3.239 455 I HA 1.087 5.009 4.170 -0.413 0.000 0.314 455 I C 0.105 176.254 176.117 0.053 0.000 1.126 455 I CA -1.198 60.145 61.300 0.071 0.000 0.973 455 I CB 2.423 40.444 38.000 0.035 0.000 1.252 455 I HN 0.724 nan 8.210 nan 0.000 0.463 456 G N 1.785 110.611 108.800 0.043 0.000 2.587 456 G HA2 -0.123 3.589 3.960 -0.413 0.000 0.686 456 G HA3 -0.123 3.589 3.960 -0.413 0.000 0.686 456 G C -0.263 174.665 174.900 0.046 0.000 1.236 456 G CA -0.219 44.901 45.100 0.033 0.000 0.820 456 G HN 0.908 nan 8.290 nan 0.000 0.645 457 K N -0.134 120.294 120.400 0.046 0.000 2.211 457 K HA -0.056 4.016 4.320 -0.413 0.000 0.204 457 K C 1.458 178.103 176.600 0.074 0.000 1.047 457 K CA 1.494 57.816 56.287 0.059 0.000 0.935 457 K CB -0.020 32.510 32.500 0.051 0.000 0.728 457 K HN 0.400 nan 8.250 nan 0.000 0.452 458 N N -0.519 118.229 118.700 0.080 0.000 2.200 458 N HA 0.078 4.571 4.740 -0.413 0.000 0.224 458 N C -0.574 175.008 175.510 0.121 0.000 1.179 458 N CA 0.170 53.299 53.050 0.132 0.000 0.877 458 N CB 0.690 39.303 38.487 0.209 0.000 1.072 458 N HN 0.073 nan 8.380 nan 0.000 0.519 459 c N 2.384 121.014 118.600 0.050 0.000 4.356 459 c HA -0.108 4.214 4.570 -0.413 0.000 0.296 459 c C 1.884 175.929 174.090 -0.075 0.000 1.424 459 c CA 0.670 57.017 56.329 0.031 0.000 2.000 459 c CB -2.069 40.443 42.510 0.003 0.000 1.262 459 c HN 0.563 nan 8.230 nan 0.000 0.789 460 E N -0.686 119.386 120.200 -0.213 0.000 2.427 460 E HA -0.009 4.093 4.350 -0.413 0.000 0.196 460 E C 0.674 177.148 176.600 -0.210 0.000 1.028 460 E CA 0.941 57.016 56.400 -0.543 0.000 0.864 460 E CB -0.041 29.396 29.700 -0.439 0.000 0.813 460 E HN 0.802 nan 8.360 nan 0.000 0.514 461 c N 2.151 120.722 118.600 -0.048 0.000 2.271 461 c HA 0.400 4.722 4.570 -0.413 0.000 0.323 461 c C -0.118 173.962 174.090 -0.016 0.000 1.245 461 c CA -0.619 55.695 56.329 -0.025 0.000 1.548 461 c CB -0.201 42.295 42.510 -0.024 0.000 2.214 461 c HN 0.381 nan 8.230 nan 0.000 0.477 462 Q N 3.243 122.999 119.800 -0.073 0.000 2.288 462 Q HA 0.233 4.325 4.340 -0.413 0.000 0.258 462 Q C 1.408 177.291 176.000 -0.196 0.000 0.957 462 Q CA 0.299 55.942 55.803 -0.266 0.000 0.919 462 Q CB 1.317 29.889 28.738 -0.277 0.000 1.185 462 Q HN 0.930 nan 8.270 nan 0.000 0.408 463 T N 0.380 114.800 114.554 -0.224 0.000 2.978 463 T HA -0.065 4.037 4.350 -0.413 0.000 0.262 463 T C 0.366 174.997 174.700 -0.114 0.000 1.063 463 T CA 0.446 62.467 62.100 -0.132 0.000 1.140 463 T CB 0.071 68.878 68.868 -0.103 0.000 0.886 463 T HN 0.861 nan 8.240 nan 0.000 0.470 464 Q N 0.798 120.511 119.800 -0.145 0.000 2.439 464 Q HA -0.116 3.976 4.340 -0.413 0.000 0.325 464 Q C 0.722 176.680 176.000 -0.069 0.000 1.372 464 Q CA 0.222 55.964 55.803 -0.102 0.000 0.909 464 Q CB -2.026 26.664 28.738 -0.080 0.000 1.167 464 Q HN 0.896 nan 8.270 nan 0.000 0.418 465 G N 1.273 110.033 108.800 -0.067 0.000 2.263 465 G HA2 -0.352 3.360 3.960 -0.413 0.000 0.266 465 G HA3 -0.352 3.360 3.960 -0.413 0.000 0.266 465 G C -0.057 174.823 174.900 -0.035 0.000 0.817 465 G CA 0.657 45.730 45.100 -0.045 0.000 1.111 465 G HN 0.368 nan 8.290 nan 0.000 0.445 466 R N 0.749 121.226 120.500 -0.037 0.000 2.265 466 R HA 0.331 4.423 4.340 -0.413 0.000 0.314 466 R C 1.068 177.354 176.300 -0.024 0.000 1.053 466 R CA 0.090 56.174 56.100 -0.026 0.000 0.931 466 R CB 0.927 31.212 30.300 -0.024 0.000 1.024 466 R HN 0.500 nan 8.270 nan 0.000 0.457 467 S N 1.076 116.767 115.700 -0.016 0.000 2.563 467 S HA -0.105 4.117 4.470 -0.413 0.000 0.269 467 S C 1.298 175.892 174.600 -0.009 0.000 1.364 467 S CA -0.154 58.039 58.200 -0.012 0.000 1.010 467 S CB 1.276 64.473 63.200 -0.005 0.000 0.877 467 S HN 0.717 nan 8.310 nan 0.000 0.549 468 S N 0.488 116.185 115.700 -0.005 0.000 2.501 468 S HA -0.106 4.116 4.470 -0.413 0.000 0.220 468 S C 1.856 176.458 174.600 0.004 0.000 0.997 468 S CA 0.610 58.808 58.200 -0.002 0.000 0.919 468 S CB -0.623 62.578 63.200 0.003 0.000 0.778 468 S HN 0.843 nan 8.310 nan 0.000 0.523 469 Q N 1.158 120.960 119.800 0.004 0.000 1.990 469 Q HA -0.157 3.936 4.340 -0.413 0.000 0.200 469 Q C 1.797 177.802 176.000 0.008 0.000 0.980 469 Q CA 1.590 57.397 55.803 0.006 0.000 0.832 469 Q CB -0.924 27.817 28.738 0.006 0.000 0.897 469 Q HN 0.627 nan 8.270 nan 0.000 0.427 470 E N 0.861 121.064 120.200 0.005 0.000 2.136 470 E HA -0.230 3.873 4.350 -0.413 0.000 0.208 470 E C 2.227 178.833 176.600 0.011 0.000 1.035 470 E CA 1.940 58.344 56.400 0.007 0.000 0.838 470 E CB -0.284 29.417 29.700 0.001 0.000 0.748 470 E HN 0.399 nan 8.360 nan 0.000 0.459 471 L N 0.558 121.785 121.223 0.006 0.000 2.046 471 L HA -0.204 3.888 4.340 -0.413 0.000 0.208 471 L C 2.342 179.223 176.870 0.019 0.000 1.077 471 L CA 1.246 56.091 54.840 0.008 0.000 0.747 471 L CB -0.312 41.747 42.059 -0.001 0.000 0.896 471 L HN 0.125 nan 8.230 nan 0.000 0.432 472 E N -0.227 119.985 120.200 0.021 0.000 2.274 472 E HA -0.122 3.980 4.350 -0.413 0.000 0.194 472 E C 2.190 178.815 176.600 0.042 0.000 0.996 472 E CA 0.697 57.114 56.400 0.029 0.000 0.840 472 E CB -0.130 29.582 29.700 0.021 0.000 0.772 472 E HN 0.560 nan 8.360 nan 0.000 0.491 473 G N 1.265 110.087 108.800 0.037 0.000 2.408 473 G HA2 -0.258 3.455 3.960 -0.413 0.000 0.217 473 G HA3 -0.258 3.455 3.960 -0.413 0.000 0.217 473 G C 1.627 176.580 174.900 0.088 0.000 1.150 473 G CA 0.972 46.100 45.100 0.046 0.000 0.776 473 G HN 0.349 nan 8.290 nan 0.000 0.542 474 S N -1.176 114.572 115.700 0.080 0.000 2.607 474 S HA 0.054 4.276 4.470 -0.413 0.000 0.224 474 S C 1.480 176.158 174.600 0.131 0.000 0.969 474 S CA 0.574 58.831 58.200 0.095 0.000 0.927 474 S CB -0.368 62.855 63.200 0.038 0.000 0.772 474 S HN 0.267 nan 8.310 nan 0.000 0.533 475 c N 1.511 120.209 118.600 0.165 0.000 3.183 475 c HA 0.419 4.742 4.570 -0.413 0.000 0.285 475 c C 0.952 175.235 174.090 0.322 0.000 1.313 475 c CA -0.808 55.645 56.329 0.206 0.000 1.711 475 c CB -0.846 41.726 42.510 0.103 0.000 2.135 475 c HN 0.720 nan 8.230 nan 0.000 0.651 476 R N 1.173 121.801 120.500 0.212 0.000 2.621 476 R HA 0.393 4.485 4.340 -0.413 0.000 0.292 476 R C 0.659 176.716 176.300 -0.405 0.000 0.969 476 R CA -0.434 55.620 56.100 -0.077 0.000 0.887 476 R CB 0.927 31.192 30.300 -0.059 0.000 1.180 476 R HN 0.279 nan 8.270 nan 0.000 0.450 477 K N 1.106 120.937 120.400 -0.948 0.000 2.103 477 K HA -0.066 4.006 4.320 -0.413 0.000 0.204 477 K C -0.521 175.866 176.600 -0.354 0.000 1.052 477 K CA 1.389 57.103 56.287 -0.955 0.000 0.945 477 K CB -0.170 31.750 32.500 -0.967 0.000 0.722 477 K HN 0.785 nan 8.250 nan 0.000 0.443 478 D N -1.708 118.541 120.400 -0.253 0.000 2.596 478 D HA 0.091 4.484 4.640 -0.413 0.000 0.262 478 D C -0.271 175.971 176.300 -0.098 0.000 1.210 478 D CA -0.919 53.001 54.000 -0.134 0.000 0.873 478 D CB 0.828 41.563 40.800 -0.108 0.000 1.408 478 D HN -0.140 nan 8.370 nan 0.000 0.441 479 N N -0.786 117.877 118.700 -0.061 0.000 2.453 479 N HA -0.032 4.460 4.740 -0.413 0.000 0.183 479 N C 0.317 175.804 175.510 -0.039 0.000 1.041 479 N CA 0.922 53.947 53.050 -0.042 0.000 0.900 479 N CB -0.171 38.300 38.487 -0.027 0.000 0.961 479 N HN 0.460 nan 8.380 nan 0.000 0.443 480 N N -1.559 117.113 118.700 -0.047 0.000 2.299 480 N HA 0.103 4.595 4.740 -0.413 0.000 0.187 480 N C -0.394 175.087 175.510 -0.048 0.000 1.099 480 N CA -0.174 52.852 53.050 -0.040 0.000 0.867 480 N CB 0.440 38.906 38.487 -0.036 0.000 0.974 480 N HN -0.028 nan 8.380 nan 0.000 0.477 481 S N 1.074 116.732 115.700 -0.071 0.000 2.652 481 S HA 0.356 4.578 4.470 -0.413 0.000 0.270 481 S C 0.172 174.735 174.600 -0.063 0.000 1.243 481 S CA -0.774 57.376 58.200 -0.082 0.000 0.999 481 S CB 0.992 64.107 63.200 -0.141 0.000 0.973 481 S HN 0.108 nan 8.310 nan 0.000 0.544 482 I N -0.257 120.282 120.570 -0.052 0.000 2.577 482 I HA 0.488 4.411 4.170 -0.413 0.000 0.300 482 I C -0.229 175.873 176.117 -0.024 0.000 0.990 482 I CA -0.676 60.606 61.300 -0.031 0.000 1.283 482 I CB 0.101 38.090 38.000 -0.018 0.000 1.411 482 I HN 0.501 nan 8.210 nan 0.000 0.515 483 I N 3.709 124.277 120.570 -0.004 0.000 2.683 483 I HA -0.028 3.894 4.170 -0.413 0.000 0.286 483 I C 0.826 176.969 176.117 0.044 0.000 1.175 483 I CA 0.634 61.948 61.300 0.023 0.000 1.429 483 I CB 0.107 38.123 38.000 0.026 0.000 1.371 483 I HN 0.808 nan 8.210 nan 0.000 0.569 484 c N 4.344 122.999 118.600 0.092 0.000 4.259 484 c HA -0.232 4.090 4.570 -0.413 0.000 0.294 484 c C 1.363 175.507 174.090 0.090 0.000 1.459 484 c CA 0.584 56.979 56.329 0.111 0.000 2.016 484 c CB -3.422 39.135 42.510 0.079 0.000 1.274 484 c HN 1.079 nan 8.230 nan 0.000 0.792 485 S N -2.772 112.968 115.700 0.067 0.000 3.476 485 S HA -0.172 4.050 4.470 -0.413 0.000 0.309 485 S C 1.562 176.185 174.600 0.038 0.000 1.222 485 S CA 1.529 59.764 58.200 0.057 0.000 0.922 485 S CB -1.544 61.727 63.200 0.118 0.000 1.023 485 S HN 2.581 nan 8.310 nan 0.000 0.591 486 G N -0.206 108.602 108.800 0.014 0.000 2.175 486 G HA2 -0.335 3.377 3.960 -0.413 0.000 0.265 486 G HA3 -0.335 3.377 3.960 -0.413 0.000 0.265 486 G C 0.307 175.186 174.900 -0.035 0.000 0.979 486 G CA 0.668 45.760 45.100 -0.013 0.000 0.663 486 G HN 0.750 nan 8.290 nan 0.000 0.533 487 L N -0.102 121.114 121.223 -0.012 0.000 3.122 487 L HA 0.553 4.646 4.340 -0.413 0.000 0.274 487 L C 1.061 177.949 176.870 0.029 0.000 1.222 487 L CA 0.318 55.139 54.840 -0.032 0.000 1.028 487 L CB 0.534 42.549 42.059 -0.074 0.000 1.386 487 L HN 0.450 nan 8.230 nan 0.000 0.578 488 G N -1.477 107.342 108.800 0.032 0.000 2.623 488 G HA2 0.379 4.091 3.960 -0.413 0.000 0.290 488 G HA3 0.379 4.091 3.960 -0.413 0.000 0.290 488 G C -2.036 172.883 174.900 0.032 0.000 1.437 488 G CA -0.473 44.654 45.100 0.046 0.000 0.798 488 G HN -0.212 nan 8.290 nan 0.000 0.488 489 D N -0.492 119.926 120.400 0.030 0.000 2.168 489 D HA 0.365 4.757 4.640 -0.413 0.000 0.246 489 D C -0.222 176.094 176.300 0.027 0.000 1.050 489 D CA -0.142 53.873 54.000 0.024 0.000 0.857 489 D CB 1.945 42.757 40.800 0.021 0.000 1.169 489 D HN 0.404 nan 8.370 nan 0.000 0.453 490 c N 3.351 121.967 118.600 0.027 0.000 2.520 490 c HA 0.256 4.579 4.570 -0.413 0.000 0.369 490 c C -0.069 174.032 174.090 0.017 0.000 1.244 490 c CA -0.369 55.976 56.329 0.026 0.000 1.677 490 c CB -1.543 40.985 42.510 0.031 0.000 2.324 490 c HN 0.239 nan 8.230 nan 0.000 0.557 491 V N 7.151 127.072 119.914 0.013 0.000 2.294 491 V HA 0.228 4.100 4.120 -0.413 0.000 0.272 491 V C 0.948 177.041 176.094 -0.001 0.000 1.027 491 V CA -0.382 61.921 62.300 0.006 0.000 0.823 491 V CB 0.513 32.340 31.823 0.007 0.000 1.030 491 V HN 1.116 nan 8.190 nan 0.000 0.457 492 c N 5.179 123.776 118.600 -0.005 0.000 3.886 492 c HA -0.174 4.148 4.570 -0.413 0.000 0.295 492 c C 1.746 175.832 174.090 -0.007 0.000 1.411 492 c CA 1.391 57.713 56.329 -0.012 0.000 2.059 492 c CB -1.834 40.664 42.510 -0.020 0.000 1.329 492 c HN 1.774 nan 8.230 nan 0.000 0.670 493 G N -0.249 108.551 108.800 0.000 0.000 2.194 493 G HA2 -0.247 3.466 3.960 -0.413 0.000 0.236 493 G HA3 -0.247 3.466 3.960 -0.413 0.000 0.236 493 G C -0.219 174.683 174.900 0.003 0.000 0.987 493 G CA 0.718 45.821 45.100 0.004 0.000 0.635 493 G HN 1.092 nan 8.290 nan 0.000 0.520 494 Q N -0.113 119.687 119.800 -0.001 0.000 2.337 494 Q HA 0.569 4.661 4.340 -0.413 0.000 0.270 494 Q C -0.000 176.000 176.000 0.000 0.000 1.043 494 Q CA -0.761 55.036 55.803 -0.009 0.000 0.794 494 Q CB 1.411 30.140 28.738 -0.015 0.000 1.281 494 Q HN 0.316 nan 8.270 nan 0.000 0.446 495 c N 3.678 122.276 118.600 -0.003 0.000 2.633 495 c HA 0.189 4.511 4.570 -0.413 0.000 0.415 495 c C 0.036 174.135 174.090 0.016 0.000 1.393 495 c CA -0.450 55.888 56.329 0.015 0.000 1.700 495 c CB -1.071 41.451 42.510 0.021 0.000 2.541 495 c HN 0.661 nan 8.230 nan 0.000 0.603 496 L N 6.130 127.367 121.223 0.024 0.000 2.262 496 L HA 0.466 4.559 4.340 -0.413 0.000 0.288 496 L C -0.124 176.770 176.870 0.040 0.000 1.035 496 L CA 0.151 55.007 54.840 0.026 0.000 0.820 496 L CB 0.150 42.222 42.059 0.021 0.000 1.204 496 L HN 0.808 nan 8.230 nan 0.000 0.424 497 c N 3.391 122.020 118.600 0.049 0.000 2.466 497 c HA 0.282 4.604 4.570 -0.413 0.000 0.379 497 c C 0.401 174.536 174.090 0.075 0.000 1.251 497 c CA -0.559 55.814 56.329 0.074 0.000 2.263 497 c CB -0.117 42.449 42.510 0.094 0.000 2.511 497 c HN 0.857 nan 8.230 nan 0.000 0.573 498 H N 1.356 120.424 119.070 -0.004 0.000 3.167 498 H HA 0.104 4.413 4.556 -0.413 0.000 0.306 498 H C 0.258 175.583 175.328 -0.006 0.000 0.965 498 H CA 1.049 57.085 56.048 -0.021 0.000 1.408 498 H CB 0.401 30.137 29.762 -0.044 0.000 1.406 498 H HN 0.721 nan 8.280 nan 0.000 0.576 499 T N 4.462 118.704 114.554 -0.520 0.000 2.875 499 T HA 0.320 4.422 4.350 -0.413 0.000 0.284 499 T C -0.231 174.047 174.700 -0.704 0.000 0.995 499 T CA -0.682 61.161 62.100 -0.428 0.000 1.060 499 T CB 1.133 69.871 68.868 -0.218 0.000 0.967 499 T HN 0.602 nan 8.240 nan 0.000 0.476 500 S N 0.822 116.314 115.700 -0.347 0.000 2.503 500 S HA 0.300 4.523 4.470 -0.413 0.000 0.301 500 S C 0.737 175.274 174.600 -0.105 0.000 1.087 500 S CA -0.879 57.199 58.200 -0.202 0.000 1.042 500 S CB 0.903 64.072 63.200 -0.051 0.000 1.043 500 S HN 0.791 nan 8.310 nan 0.000 0.489 501 D N 2.667 123.028 120.400 -0.065 0.000 2.349 501 D HA 0.001 4.393 4.640 -0.413 0.000 0.215 501 D C 0.331 176.609 176.300 -0.036 0.000 1.016 501 D CA 0.193 54.166 54.000 -0.044 0.000 0.870 501 D CB -0.186 40.596 40.800 -0.030 0.000 0.917 501 D HN 0.270 nan 8.370 nan 0.000 0.524 502 V N 3.365 123.256 119.914 -0.037 0.000 2.455 502 V HA 0.205 4.078 4.120 -0.413 0.000 0.273 502 V C -1.972 174.090 176.094 -0.055 0.000 1.045 502 V CA -1.279 60.991 62.300 -0.050 0.000 0.976 502 V CB 0.955 32.737 31.823 -0.069 0.000 0.993 502 V HN 0.092 nan 8.190 nan 0.000 0.475 503 P HA 0.257 nan 4.420 nan 0.000 0.279 503 P C 0.090 177.340 177.300 -0.082 0.000 1.239 503 P CA -0.084 62.984 63.100 -0.053 0.000 0.789 503 P CB 1.242 32.915 31.700 -0.045 0.000 0.933 504 G N 2.630 111.380 108.800 -0.083 0.000 3.818 504 G HA2 0.218 3.930 3.960 -0.413 0.000 0.338 504 G HA3 0.218 3.930 3.960 -0.413 0.000 0.338 504 G C -0.229 174.670 174.900 -0.003 0.000 1.318 504 G CA -0.411 44.664 45.100 -0.040 0.000 1.242 504 G HN 0.366 nan 8.290 nan 0.000 0.493 505 K N 1.603 122.002 120.400 -0.002 0.000 2.201 505 K HA 0.585 4.658 4.320 -0.413 0.000 0.278 505 K C -1.210 175.454 176.600 0.107 0.000 1.027 505 K CA -0.676 55.641 56.287 0.051 0.000 0.909 505 K CB 1.196 33.683 32.500 -0.022 0.000 1.062 505 K HN 0.295 nan 8.250 nan 0.000 0.465 506 L N 5.992 127.343 121.223 0.213 0.000 2.439 506 L HA 0.414 4.506 4.340 -0.413 0.000 0.270 506 L C -1.497 175.592 176.870 0.365 0.000 0.972 506 L CA -0.572 54.385 54.840 0.195 0.000 0.836 506 L CB 1.555 43.610 42.059 -0.006 0.000 1.255 506 L HN 0.514 nan 8.230 nan 0.000 0.404 507 I N 6.527 127.262 120.570 0.275 0.000 2.297 507 I HA 0.355 4.277 4.170 -0.413 0.000 0.291 507 I C -0.360 175.951 176.117 0.323 0.000 1.033 507 I CA -0.336 61.142 61.300 0.297 0.000 1.253 507 I CB 0.128 38.243 38.000 0.192 0.000 1.396 507 I HN 0.674 nan 8.210 nan 0.000 0.476 508 Y N 3.415 123.822 120.300 0.179 0.000 2.805 508 Y HA 0.932 5.234 4.550 -0.413 0.000 0.323 508 Y C 0.151 176.152 175.900 0.170 0.000 1.279 508 Y CA -1.460 56.719 58.100 0.132 0.000 1.103 508 Y CB 1.048 39.558 38.460 0.083 0.000 1.324 508 Y HN 0.835 nan 8.280 nan 0.000 0.498 509 G N 0.285 109.243 108.800 0.263 0.000 2.587 509 G HA2 -0.156 3.556 3.960 -0.413 0.000 0.686 509 G HA3 -0.156 3.556 3.960 -0.413 0.000 0.686 509 G C -0.017 174.861 174.900 -0.036 0.000 1.236 509 G CA -0.137 45.031 45.100 0.113 0.000 0.820 509 G HN 1.120 nan 8.290 nan 0.000 0.645 510 Q N -0.742 118.955 119.800 -0.172 0.000 2.152 510 Q HA -0.149 3.943 4.340 -0.413 0.000 0.206 510 Q C 1.231 176.934 176.000 -0.494 0.000 0.985 510 Q CA 2.422 57.974 55.803 -0.418 0.000 0.863 510 Q CB -0.112 28.198 28.738 -0.713 0.000 0.904 510 Q HN 0.724 nan 8.270 nan 0.000 0.422 511 Y N -2.258 118.010 120.300 -0.053 0.000 2.696 511 Y HA 0.259 4.561 4.550 -0.413 0.000 0.260 511 Y C 0.306 176.180 175.900 -0.043 0.000 1.165 511 Y CA -0.716 57.354 58.100 -0.049 0.000 1.189 511 Y CB -0.044 38.375 38.460 -0.069 0.000 1.180 511 Y HN 0.098 nan 8.280 nan 0.000 0.538 512 c N 1.992 120.624 118.600 0.055 0.000 4.268 512 c HA -0.233 4.089 4.570 -0.413 0.000 0.299 512 c C 2.009 176.157 174.090 0.096 0.000 1.429 512 c CA 1.155 57.533 56.329 0.083 0.000 2.018 512 c CB -1.832 40.747 42.510 0.115 0.000 1.277 512 c HN 0.752 nan 8.230 nan 0.000 0.767 513 E N -0.002 120.108 120.200 -0.151 0.000 2.385 513 E HA -0.058 4.044 4.350 -0.413 0.000 0.194 513 E C 0.258 176.389 176.600 -0.782 0.000 1.013 513 E CA 0.795 56.965 56.400 -0.384 0.000 0.866 513 E CB -0.078 29.401 29.700 -0.369 0.000 0.832 513 E HN 0.823 nan 8.360 nan 0.000 0.500 514 H N 1.434 120.210 119.070 -0.489 0.000 2.594 514 H HA 0.312 4.620 4.556 -0.413 0.000 0.304 514 H C -0.691 174.419 175.328 -0.364 0.000 1.068 514 H CA -0.292 55.344 56.048 -0.685 0.000 1.308 514 H CB 0.159 29.137 29.762 -1.307 0.000 1.409 514 H HN 0.253 nan 8.280 nan 0.000 0.460 515 H N 2.412 121.458 119.070 -0.040 0.000 2.683 515 H HA 0.158 4.467 4.556 -0.413 0.000 0.270 515 H C -0.093 175.357 175.328 0.204 0.000 1.201 515 H CA -0.432 55.674 56.048 0.097 0.000 1.277 515 H CB 0.655 30.463 29.762 0.077 0.000 1.400 515 H HN 0.640 nan 8.280 nan 0.000 0.504 516 H N 1.161 120.459 119.070 0.381 0.000 2.610 516 H HA 0.040 4.348 4.556 -0.413 0.000 0.336 516 H C 0.218 175.840 175.328 0.491 0.000 1.087 516 H CA -0.420 55.875 56.048 0.412 0.000 1.405 516 H CB 0.846 30.897 29.762 0.481 0.000 1.460 516 H HN 0.684 nan 8.280 nan 0.000 0.538 517 H N 2.025 121.380 119.070 0.475 0.000 2.827 517 H HA 0.117 4.425 4.556 -0.413 0.000 0.269 517 H C -0.003 175.230 175.328 -0.158 0.000 1.031 517 H CA 0.158 56.269 56.048 0.104 0.000 1.202 517 H CB 0.535 30.289 29.762 -0.015 0.000 1.511 517 H HN 0.661 nan 8.280 nan 0.000 0.517 518 H N -1.106 118.183 119.070 0.365 0.000 2.562 518 H HA 0.183 4.492 4.556 -0.413 0.000 0.249 518 H C 0.236 175.419 175.328 -0.242 0.000 1.195 518 H CA -0.225 55.888 56.048 0.108 0.000 0.938 518 H CB 0.467 30.362 29.762 0.221 0.000 1.891 518 H HN 0.257 nan 8.280 nan 0.000 0.595 519 H N 0.000 118.808 119.070 -0.437 0.000 2.539 519 H HA 0.000 4.308 4.556 -0.413 0.000 0.296 519 H CA 0.000 55.776 56.048 -0.454 0.000 1.023 519 H CB 0.000 29.444 29.762 -0.530 0.000 1.292 519 H HN 0.000 nan 8.280 nan 0.000 0.496