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 1w0y_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.134 176.117 0.028 0.000 1.063 16 I CA 0.000 61.320 61.300 0.033 0.000 1.566 16 I CB 0.000 38.005 38.000 0.009 0.000 1.214 17 V N 4.434 124.372 119.914 0.041 0.000 2.370 17 V HA 0.685 4.815 4.120 0.017 0.000 0.279 17 V C 1.140 177.249 176.094 0.024 0.000 1.029 17 V CA 0.621 62.938 62.300 0.029 0.000 0.870 17 V CB 1.072 32.915 31.823 0.034 0.000 0.984 17 V HN 1.167 nan 8.190 nan 0.000 0.451 18 G N 3.696 112.498 108.800 0.004 0.000 2.143 18 G HA2 -0.151 3.819 3.960 0.017 0.000 0.249 18 G HA3 -0.151 3.819 3.960 0.017 0.000 0.249 18 G C 0.481 175.376 174.900 -0.009 0.000 0.981 18 G CA 0.177 45.268 45.100 -0.014 0.000 0.665 18 G HN 1.249 nan 8.290 nan 0.000 0.528 19 G N -0.874 107.928 108.800 0.003 0.000 2.782 19 G HA2 0.733 4.703 3.960 0.017 0.000 0.201 19 G HA3 0.733 4.703 3.960 0.017 0.000 0.201 19 G C -0.117 174.776 174.900 -0.012 0.000 1.374 19 G CA -0.245 44.857 45.100 0.003 0.000 1.039 19 G HN 0.475 nan 8.290 nan 0.000 0.576 20 K N -1.493 118.895 120.400 -0.020 0.000 2.495 20 K HA 0.472 4.802 4.320 0.017 0.000 0.268 20 K C -1.162 175.413 176.600 -0.042 0.000 1.008 20 K CA -0.857 55.414 56.287 -0.025 0.000 0.882 20 K CB 2.503 34.992 32.500 -0.019 0.000 1.443 20 K HN 0.213 nan 8.250 nan 0.000 0.447 21 V N 1.439 121.332 119.914 -0.034 0.000 2.599 21 V HA -0.071 4.059 4.120 0.017 0.000 0.300 21 V C 0.329 176.406 176.094 -0.028 0.000 1.034 21 V CA -0.339 61.937 62.300 -0.040 0.000 1.115 21 V CB 0.640 32.466 31.823 0.004 0.000 0.934 21 V HN 0.780 nan 8.190 nan 0.000 0.485 22 c N 8.867 127.434 118.600 -0.055 0.000 2.566 22 c HA 0.367 4.947 4.570 0.017 0.000 0.393 22 c C -1.923 172.194 174.090 0.045 0.000 1.309 22 c CA -1.667 54.629 56.329 -0.055 0.000 1.801 22 c CB 0.008 42.439 42.510 -0.131 0.000 2.493 22 c HN 0.768 nan 8.230 nan 0.000 0.575 23 P HA 0.037 nan 4.420 nan 0.000 0.265 23 P C -0.686 176.547 177.300 -0.112 0.000 1.193 23 P CA 0.287 63.367 63.100 -0.032 0.000 0.765 23 P CB 0.383 32.044 31.700 -0.066 0.000 0.823 24 K N 2.935 123.140 120.400 -0.325 0.000 2.473 24 K HA 0.053 4.383 4.320 0.017 0.000 0.277 24 K C 1.158 177.638 176.600 -0.200 0.000 1.052 24 K CA 1.235 57.237 56.287 -0.475 0.000 1.114 24 K CB -0.926 31.164 32.500 -0.682 0.000 0.869 24 K HN 0.790 nan 8.250 nan 0.000 0.481 25 G N 3.691 112.393 108.800 -0.163 0.000 2.213 25 G HA2 -0.243 3.727 3.960 0.017 0.000 0.236 25 G HA3 -0.243 3.727 3.960 0.017 0.000 0.236 25 G C 0.429 175.111 174.900 -0.363 0.000 0.991 25 G CA 0.264 45.169 45.100 -0.324 0.000 0.629 25 G HN 0.748 nan 8.290 nan 0.000 0.517 26 E N -0.742 119.273 120.200 -0.308 0.000 2.465 26 E HA 0.322 4.682 4.350 0.017 0.000 0.191 26 E C 0.262 176.546 176.600 -0.527 0.000 1.053 26 E CA 0.317 56.498 56.400 -0.365 0.000 0.869 26 E CB 0.239 29.791 29.700 -0.247 0.000 0.977 26 E HN 0.394 nan 8.360 nan 0.000 0.483 27 c N 1.343 119.608 118.600 -0.558 0.000 3.246 27 c HA 0.178 4.758 4.570 0.017 0.000 0.204 27 c C -1.411 172.207 174.090 -0.786 0.000 1.879 27 c CA -0.935 54.965 56.329 -0.716 0.000 1.318 27 c CB 0.250 42.524 42.510 -0.392 0.000 2.288 27 c HN 0.312 nan 8.230 nan 0.000 0.530 28 P HA -0.107 nan 4.420 nan 0.000 0.225 28 P C 0.751 177.840 177.300 -0.353 0.000 1.148 28 P CA 1.443 64.202 63.100 -0.568 0.000 0.779 28 P CB -0.023 31.382 31.700 -0.492 0.000 0.780 29 W N -0.700 120.593 121.300 -0.012 0.000 3.278 29 W HA 0.422 5.094 4.660 0.021 0.000 0.308 29 W C 0.700 177.254 176.519 0.058 0.000 1.253 29 W CA -0.748 56.617 57.345 0.033 0.000 1.759 29 W CB -1.552 27.925 29.460 0.030 0.000 1.093 29 W HN -0.132 nan 8.180 nan 0.000 0.648 30 Q N 2.161 122.016 119.800 0.091 0.000 2.364 30 Q HA 0.335 4.685 4.340 0.017 0.000 0.267 30 Q C -0.692 175.446 176.000 0.231 0.000 0.999 30 Q CA 0.258 56.157 55.803 0.161 0.000 0.886 30 Q CB 1.066 29.796 28.738 -0.013 0.000 1.243 30 Q HN 0.102 nan 8.270 nan 0.000 0.415 31 V N 4.534 124.616 119.914 0.279 0.000 2.823 31 V HA 0.485 4.615 4.120 0.017 0.000 0.312 31 V C -1.077 175.224 176.094 0.345 0.000 1.072 31 V CA -1.049 61.416 62.300 0.276 0.000 0.937 31 V CB 1.797 33.749 31.823 0.215 0.000 1.013 31 V HN 0.803 nan 8.190 nan 0.000 0.430 32 L N 4.777 126.136 121.223 0.226 0.000 2.296 32 L HA 0.645 4.994 4.340 0.017 0.000 0.286 32 L C -0.931 175.958 176.870 0.032 0.000 1.023 32 L CA 0.092 54.978 54.840 0.077 0.000 0.812 32 L CB 1.154 43.029 42.059 -0.307 0.000 1.223 32 L HN 0.550 nan 8.230 nan 0.000 0.421 33 L N 6.416 127.658 121.223 0.031 0.000 2.307 33 L HA 0.576 4.926 4.340 0.017 0.000 0.284 33 L C -0.909 175.937 176.870 -0.040 0.000 1.023 33 L CA -0.535 54.316 54.840 0.018 0.000 0.810 33 L CB 1.518 43.598 42.059 0.035 0.000 1.231 33 L HN 0.573 nan 8.230 nan 0.000 0.423 34 L N 4.040 125.241 121.223 -0.037 0.000 2.381 34 L HA 0.773 5.123 4.340 0.017 0.000 0.268 34 L C -0.247 176.593 176.870 -0.050 0.000 0.997 34 L CA -0.930 53.873 54.840 -0.061 0.000 0.818 34 L CB 2.029 44.048 42.059 -0.066 0.000 1.310 34 L HN 0.299 nan 8.230 nan 0.000 0.416 38 G N 0.086 108.859 108.800 -0.044 0.000 2.189 38 G HA2 -0.266 3.704 3.960 0.017 0.000 0.267 38 G HA3 -0.266 3.704 3.960 0.017 0.000 0.267 38 G C 0.223 175.089 174.900 -0.057 0.000 0.975 38 G CA 0.393 45.467 45.100 -0.045 0.000 0.644 38 G HN 0.680 nan 8.290 nan 0.000 0.537 39 A N -0.283 122.499 122.820 -0.063 0.000 2.312 39 A HA 0.758 5.087 4.320 0.017 0.000 0.326 39 A C 0.457 177.992 177.584 -0.083 0.000 1.172 39 A CA 0.363 52.358 52.037 -0.070 0.000 0.821 39 A CB 0.759 19.722 19.000 -0.063 0.000 1.166 39 A HN 0.728 nan 8.150 nan 0.000 0.493 40 Q N 1.052 120.797 119.800 -0.091 0.000 2.263 40 Q HA 0.142 4.492 4.340 0.017 0.000 0.289 40 Q C 0.017 175.969 176.000 -0.080 0.000 1.061 40 Q CA 0.216 55.959 55.803 -0.099 0.000 0.927 40 Q CB 0.379 29.057 28.738 -0.100 0.000 1.154 40 Q HN 0.768 nan 8.270 nan 0.000 0.378 41 L N 4.194 125.366 121.223 -0.086 0.000 2.586 41 L HA 0.396 4.746 4.340 0.017 0.000 0.204 41 L C -0.555 176.251 176.870 -0.107 0.000 1.053 41 L CA 0.750 55.524 54.840 -0.111 0.000 0.856 41 L CB 1.146 43.108 42.059 -0.162 0.000 1.192 41 L HN 0.797 nan 8.230 nan 0.000 0.484 42 c N -1.987 116.570 118.600 -0.073 0.000 3.249 42 c HA 0.695 5.275 4.570 0.017 0.000 0.350 42 c C 0.245 174.373 174.090 0.063 0.000 1.431 42 c CA -0.669 55.636 56.329 -0.039 0.000 1.209 42 c CB 0.887 43.302 42.510 -0.159 0.000 1.546 42 c HN 0.518 nan 8.230 nan 0.000 0.450 43 G N -0.440 108.423 108.800 0.106 0.000 2.521 43 G HA2 0.801 4.771 3.960 0.017 0.000 0.323 43 G HA3 0.801 4.771 3.960 0.017 0.000 0.323 43 G C -0.375 174.621 174.900 0.159 0.000 1.211 43 G CA 0.249 45.462 45.100 0.190 0.000 0.979 43 G HN 1.449 nan 8.290 nan 0.000 0.490 44 G N -1.921 106.998 108.800 0.198 0.000 2.645 44 G HA2 0.579 4.549 3.960 0.017 0.000 0.292 44 G HA3 0.579 4.549 3.960 0.017 0.000 0.292 44 G C -1.409 173.623 174.900 0.220 0.000 1.415 44 G CA -0.388 44.829 45.100 0.195 0.000 0.785 44 G HN 0.700 nan 8.290 nan 0.000 0.483 45 T N 0.685 115.371 114.554 0.219 0.000 2.881 45 T HA 0.452 4.812 4.350 0.017 0.000 0.291 45 T C -0.677 174.166 174.700 0.238 0.000 0.990 45 T CA -0.340 61.906 62.100 0.244 0.000 0.976 45 T CB 1.673 70.663 68.868 0.204 0.000 0.970 45 T HN 0.514 nan 8.240 nan 0.000 0.438 46 L N 4.940 126.325 121.223 0.270 0.000 2.380 46 L HA 0.481 4.831 4.340 0.017 0.000 0.273 46 L C 0.795 177.804 176.870 0.230 0.000 1.138 46 L CA 0.178 55.164 54.840 0.244 0.000 0.832 46 L CB 0.245 42.447 42.059 0.239 0.000 1.124 46 L HN 0.793 nan 8.230 nan 0.000 0.454 47 I N 0.242 120.942 120.570 0.216 0.000 4.240 47 I HA 0.490 4.670 4.170 0.017 0.000 0.331 47 I C -0.363 175.864 176.117 0.183 0.000 1.381 47 I CA -0.309 61.098 61.300 0.180 0.000 1.136 47 I CB -0.043 38.053 38.000 0.160 0.000 1.137 47 I HN 0.700 nan 8.210 nan 0.000 0.411 48 N N -0.770 118.054 118.700 0.208 0.000 3.405 48 N HA 0.047 4.797 4.740 0.017 0.000 0.292 48 N C 0.542 176.151 175.510 0.165 0.000 1.456 48 N CA 0.034 53.197 53.050 0.189 0.000 0.861 48 N CB 0.222 38.839 38.487 0.216 0.000 1.643 48 N HN -0.064 nan 8.380 nan 0.000 0.474 49 T N -2.328 112.300 114.554 0.123 0.000 2.962 49 T HA -0.031 4.329 4.350 0.017 0.000 0.270 49 T C 1.342 176.049 174.700 0.011 0.000 1.088 49 T CA 1.421 63.562 62.100 0.068 0.000 1.127 49 T CB -0.633 68.262 68.868 0.045 0.000 0.883 49 T HN 0.642 nan 8.240 nan 0.000 0.493 50 I N -4.880 115.673 120.570 -0.029 0.000 4.327 50 I HA 0.502 4.682 4.170 0.017 0.000 0.331 50 I C -0.554 175.319 176.117 -0.407 0.000 1.348 50 I CA -0.982 60.164 61.300 -0.257 0.000 1.152 50 I CB 0.033 37.776 38.000 -0.428 0.000 1.151 50 I HN 0.074 nan 8.210 nan 0.000 0.410 51 W N 1.538 122.868 121.300 0.051 0.000 2.606 51 W HA 0.680 5.350 4.660 0.017 0.000 0.332 51 W C -0.698 175.867 176.519 0.078 0.000 1.052 51 W CA -0.807 56.569 57.345 0.053 0.000 1.223 51 W CB 1.979 31.464 29.460 0.042 0.000 1.383 51 W HN -0.345 nan 8.180 nan 0.000 0.524 52 V N 3.459 123.580 119.914 0.345 0.000 2.656 52 V HA 0.479 4.609 4.120 0.017 0.000 0.307 52 V C -0.654 175.593 176.094 0.256 0.000 1.051 52 V CA -1.109 61.346 62.300 0.259 0.000 0.893 52 V CB 1.899 33.843 31.823 0.202 0.000 0.999 52 V HN 0.279 nan 8.190 nan 0.000 0.426 53 V N 3.541 123.588 119.914 0.221 0.000 2.435 53 V HA 0.747 4.877 4.120 0.017 0.000 0.290 53 V C 0.188 176.392 176.094 0.183 0.000 1.030 53 V CA 0.155 62.570 62.300 0.192 0.000 0.881 53 V CB 1.615 33.541 31.823 0.171 0.000 0.983 53 V HN 0.964 nan 8.190 nan 0.000 0.445 54 S N 2.897 118.703 115.700 0.176 0.000 2.998 54 S HA 0.900 5.380 4.470 0.017 0.000 0.321 54 S C -0.750 173.922 174.600 0.120 0.000 1.171 54 S CA 0.074 58.376 58.200 0.170 0.000 0.882 54 S CB 1.776 65.126 63.200 0.249 0.000 1.301 54 S HN 1.090 nan 8.310 nan 0.000 0.629 55 A N 0.494 123.355 122.820 0.068 0.000 2.317 55 A HA 0.772 5.102 4.320 0.017 0.000 0.327 55 A C 0.976 178.556 177.584 -0.007 0.000 1.178 55 A CA 0.059 52.083 52.037 -0.023 0.000 0.817 55 A CB 0.756 19.688 19.000 -0.115 0.000 1.189 55 A HN 1.272 nan 8.150 nan 0.000 0.489 56 A N 1.340 124.099 122.820 -0.102 0.000 1.978 56 A HA -0.174 4.156 4.320 0.017 0.000 0.220 56 A C 1.775 179.294 177.584 -0.109 0.000 1.170 56 A CA 1.853 53.776 52.037 -0.190 0.000 0.636 56 A CB -1.014 17.481 19.000 -0.842 0.000 0.810 56 A HN 1.109 nan 8.150 nan 0.000 0.448 57 H N -1.819 117.187 119.070 -0.107 0.000 2.545 57 H HA -0.070 4.496 4.556 0.017 0.000 0.282 57 H C 1.699 177.032 175.328 0.007 0.000 1.020 57 H CA 1.277 57.383 56.048 0.096 0.000 1.243 57 H CB -0.755 29.102 29.762 0.159 0.000 1.377 57 H HN 0.413 nan 8.280 nan 0.000 0.581 58 c N 0.838 119.127 118.600 -0.518 0.000 2.422 58 c HA 0.039 4.619 4.570 0.017 0.000 0.286 58 c C 0.670 174.293 174.090 -0.780 0.000 1.412 58 c CA 0.201 56.103 56.329 -0.713 0.000 1.786 58 c CB -1.469 40.484 42.510 -0.928 0.000 1.835 58 c HN 0.318 nan 8.230 nan 0.000 0.533 59 F N 0.616 120.564 119.950 -0.004 0.000 2.470 59 F HA 0.322 4.859 4.527 0.016 0.000 0.329 59 F C 0.553 176.428 175.800 0.124 0.000 1.072 59 F CA -1.111 56.918 58.000 0.048 0.000 0.989 59 F CB 0.116 39.235 39.000 0.197 0.000 1.193 59 F HN -0.095 nan 8.300 nan 0.000 0.481 60 N N 1.930 120.488 118.700 -0.237 0.000 3.044 60 N HA -0.247 4.503 4.740 0.017 0.000 0.308 60 N C 0.318 175.743 175.510 -0.140 0.000 1.097 60 N CA 0.564 53.547 53.050 -0.111 0.000 0.828 60 N CB -0.420 38.027 38.487 -0.066 0.000 0.968 60 N HN 0.726 nan 8.380 nan 0.000 0.623 61 W N 0.419 121.742 121.300 0.037 0.000 2.468 61 W HA -0.046 4.624 4.660 0.018 0.000 0.262 61 W C 1.774 178.306 176.519 0.022 0.000 1.241 61 W CA -0.004 57.366 57.345 0.041 0.000 1.232 61 W CB 0.115 29.593 29.460 0.031 0.000 1.124 61 W HN 0.244 nan 8.180 nan 0.000 0.597 62 R N -0.003 120.601 120.500 0.174 0.000 2.310 62 R HA 0.075 4.425 4.340 0.017 0.000 0.202 62 R C 0.137 176.462 176.300 0.042 0.000 0.933 62 R CA 0.464 56.620 56.100 0.093 0.000 1.054 62 R CB -0.961 29.375 30.300 0.060 0.000 0.985 62 R HN 0.465 nan 8.270 nan 0.000 0.489 63 N N -0.004 118.712 118.700 0.026 0.000 2.234 63 N HA 0.094 4.844 4.740 0.017 0.000 0.227 63 N C -0.641 174.868 175.510 -0.001 0.000 1.151 63 N CA -0.356 52.692 53.050 -0.004 0.000 0.865 63 N CB 0.651 39.120 38.487 -0.030 0.000 1.066 63 N HN -0.195 nan 8.380 nan 0.000 0.515 64 L N 1.996 123.241 121.223 0.037 0.000 2.331 64 L HA 0.364 4.714 4.340 0.017 0.000 0.278 64 L C 0.103 177.005 176.870 0.053 0.000 1.106 64 L CA 0.077 54.955 54.840 0.063 0.000 0.824 64 L CB 0.558 42.710 42.059 0.155 0.000 1.142 64 L HN 0.111 nan 8.230 nan 0.000 0.443 65 I N 2.420 123.013 120.570 0.039 0.000 2.545 65 I HA 0.529 4.709 4.170 0.017 0.000 0.292 65 I C 0.009 176.151 176.117 0.041 0.000 1.040 65 I CA -0.662 60.656 61.300 0.031 0.000 1.068 65 I CB 1.986 39.989 38.000 0.004 0.000 1.251 65 I HN 0.596 nan 8.210 nan 0.000 0.424 66 A N 6.372 129.222 122.820 0.050 0.000 2.303 66 A HA 0.751 5.080 4.320 0.017 0.000 0.320 66 A C -0.808 176.804 177.584 0.047 0.000 1.192 66 A CA -0.488 51.586 52.037 0.062 0.000 0.821 66 A CB 1.204 20.256 19.000 0.086 0.000 1.188 66 A HN 0.397 nan 8.150 nan 0.000 0.492 67 V N 3.943 123.880 119.914 0.039 0.000 2.417 67 V HA 0.456 4.586 4.120 0.017 0.000 0.291 67 V C -0.269 175.869 176.094 0.073 0.000 1.024 67 V CA -0.271 62.048 62.300 0.032 0.000 0.861 67 V CB 1.130 32.942 31.823 -0.018 0.000 0.985 67 V HN 0.819 nan 8.190 nan 0.000 0.436 68 L N 2.873 124.144 121.223 0.081 0.000 2.322 68 L HA 0.815 5.165 4.340 0.017 0.000 0.269 68 L C 1.165 178.099 176.870 0.107 0.000 1.012 68 L CA 0.388 55.293 54.840 0.109 0.000 0.815 68 L CB 1.680 43.798 42.059 0.098 0.000 1.295 68 L HN 0.867 nan 8.230 nan 0.000 0.438 69 G N 0.543 109.419 108.800 0.126 0.000 2.179 69 G HA2 -0.265 3.705 3.960 0.017 0.000 0.257 69 G HA3 -0.265 3.705 3.960 0.017 0.000 0.257 69 G C 0.075 175.070 174.900 0.158 0.000 1.010 69 G CA 0.363 45.543 45.100 0.132 0.000 0.736 69 G HN 0.551 nan 8.290 nan 0.000 0.513 70 E N -0.928 119.397 120.200 0.209 0.000 2.349 70 E HA 0.658 5.018 4.350 0.017 0.000 0.262 70 E C 0.802 177.670 176.600 0.447 0.000 1.088 70 E CA -0.320 56.221 56.400 0.235 0.000 0.899 70 E CB 0.868 30.626 29.700 0.097 0.000 1.044 70 E HN 0.510 nan 8.360 nan 0.000 0.420 71 H N 0.509 119.768 119.070 0.314 0.000 1.764 71 H HA 0.215 4.777 4.556 0.011 0.000 0.140 71 H C -1.035 174.517 175.328 0.373 0.000 1.105 71 H CA 0.215 56.466 56.048 0.337 0.000 1.101 71 H CB 0.293 30.147 29.762 0.153 0.000 0.739 71 H HN 0.436 nan 8.280 nan 0.000 0.284 72 D N 1.343 121.848 120.400 0.174 0.000 2.414 72 D HA 0.152 4.802 4.640 0.017 0.000 0.232 72 D C 0.498 176.788 176.300 -0.016 0.000 1.070 72 D CA -0.392 53.642 54.000 0.057 0.000 0.839 72 D CB 1.163 42.049 40.800 0.143 0.000 1.079 72 D HN 0.496 nan 8.370 nan 0.000 0.521 73 L N 2.714 123.885 121.223 -0.088 0.000 2.675 73 L HA 0.010 4.360 4.340 0.017 0.000 0.238 73 L C 1.600 178.353 176.870 -0.195 0.000 1.155 73 L CA 0.332 55.044 54.840 -0.213 0.000 0.881 73 L CB -0.478 41.395 42.059 -0.310 0.000 1.008 73 L HN 0.330 nan 8.230 nan 0.000 0.443 74 S N -2.943 112.673 115.700 -0.139 0.000 2.559 74 S HA 0.232 4.712 4.470 0.017 0.000 0.226 74 S C 0.481 174.986 174.600 -0.157 0.000 1.000 74 S CA -0.515 57.604 58.200 -0.136 0.000 0.948 74 S CB 0.523 63.679 63.200 -0.072 0.000 0.870 74 S HN 0.195 nan 8.310 nan 0.000 0.497 75 E N 1.153 121.249 120.200 -0.174 0.000 2.343 75 E HA 0.444 4.804 4.350 0.017 0.000 0.270 75 E C -1.378 175.102 176.600 -0.200 0.000 0.895 75 E CA -0.549 55.768 56.400 -0.139 0.000 0.767 75 E CB 1.356 31.038 29.700 -0.030 0.000 1.248 75 E HN 0.314 nan 8.360 nan 0.000 0.440 76 H N 1.192 120.256 119.070 -0.010 0.000 2.469 76 H HA 0.451 5.002 4.556 -0.008 0.000 0.342 76 H C -0.650 174.667 175.328 -0.019 0.000 1.115 76 H CA -0.495 55.543 56.048 -0.017 0.000 1.204 76 H CB 1.627 31.375 29.762 -0.023 0.000 1.492 76 H HN 0.547 nan 8.280 nan 0.000 0.499 77 D N -0.516 119.955 120.400 0.119 0.000 2.626 77 D HA 0.166 4.816 4.640 0.017 0.000 0.278 77 D C 1.045 177.344 176.300 -0.001 0.000 1.211 77 D CA -0.743 53.276 54.000 0.031 0.000 0.903 77 D CB 0.224 41.018 40.800 -0.010 0.000 1.408 77 D HN 0.496 nan 8.370 nan 0.000 0.454 78 G N -0.833 107.945 108.800 -0.037 0.000 2.708 78 G HA2 -0.096 3.874 3.960 0.017 0.000 0.210 78 G HA3 -0.096 3.874 3.960 0.017 0.000 0.210 78 G C 0.355 175.217 174.900 -0.063 0.000 1.141 78 G CA 0.276 45.348 45.100 -0.047 0.000 0.788 78 G HN 0.482 nan 8.290 nan 0.000 0.531 79 D N 0.397 120.742 120.400 -0.093 0.000 2.348 79 D HA 0.030 4.680 4.640 0.017 0.000 0.211 79 D C 0.799 177.095 176.300 -0.007 0.000 0.998 79 D CA 0.217 54.157 54.000 -0.100 0.000 0.873 79 D CB 0.371 41.008 40.800 -0.272 0.000 0.925 79 D HN 0.448 nan 8.370 nan 0.000 0.524 80 E N 1.180 121.386 120.200 0.011 0.000 2.338 80 E HA 0.260 4.620 4.350 0.017 0.000 0.272 80 E C 0.009 176.622 176.600 0.023 0.000 1.029 80 E CA 0.138 56.561 56.400 0.038 0.000 0.872 80 E CB 0.903 30.641 29.700 0.063 0.000 1.015 80 E HN 0.056 nan 8.360 nan 0.000 0.417 81 Q N 1.456 121.275 119.800 0.031 0.000 2.285 81 Q HA 0.369 4.719 4.340 0.017 0.000 0.269 81 Q C -1.230 174.785 176.000 0.025 0.000 1.030 81 Q CA -0.520 55.297 55.803 0.023 0.000 0.788 81 Q CB 2.430 31.186 28.738 0.029 0.000 1.266 81 Q HN 0.350 nan 8.270 nan 0.000 0.438 82 S N 1.891 117.599 115.700 0.014 0.000 2.537 82 S HA 0.669 5.149 4.470 0.017 0.000 0.301 82 S C -0.710 173.905 174.600 0.024 0.000 1.092 82 S CA -0.772 57.437 58.200 0.016 0.000 1.048 82 S CB 0.949 64.151 63.200 0.003 0.000 1.053 82 S HN 0.344 nan 8.310 nan 0.000 0.501 83 R N 1.645 122.164 120.500 0.032 0.000 2.626 83 R HA 0.369 4.719 4.340 0.017 0.000 0.274 83 R C -0.914 175.415 176.300 0.049 0.000 1.031 83 R CA -0.717 55.410 56.100 0.045 0.000 0.898 83 R CB 1.631 31.952 30.300 0.035 0.000 1.222 83 R HN 0.615 nan 8.270 nan 0.000 0.455 84 R N 0.659 121.196 120.500 0.062 0.000 2.539 84 R HA 0.294 4.644 4.340 0.017 0.000 0.275 84 R C -0.025 176.309 176.300 0.056 0.000 1.077 84 R CA -0.463 55.659 56.100 0.038 0.000 1.097 84 R CB 0.725 31.012 30.300 -0.021 0.000 1.018 84 R HN 0.197 nan 8.270 nan 0.000 0.483 85 V N 2.936 122.883 119.914 0.056 0.000 2.408 85 V HA 0.104 4.234 4.120 0.017 0.000 0.267 85 V C 1.050 177.171 176.094 0.046 0.000 1.047 85 V CA 0.101 62.434 62.300 0.056 0.000 0.937 85 V CB 0.897 32.778 31.823 0.097 0.000 0.999 85 V HN 0.999 nan 8.190 nan 0.000 0.472 86 A N 4.040 126.872 122.820 0.020 0.000 2.067 86 A HA 0.092 4.422 4.320 0.017 0.000 0.217 86 A C 0.896 178.481 177.584 0.002 0.000 1.156 86 A CA 0.749 52.796 52.037 0.016 0.000 0.683 86 A CB 0.078 19.090 19.000 0.020 0.000 0.808 86 A HN 0.786 nan 8.150 nan 0.000 0.455 87 Q N -1.274 118.521 119.800 -0.009 0.000 2.386 87 Q HA 0.532 4.882 4.340 0.017 0.000 0.274 87 Q C -2.294 173.701 176.000 -0.009 0.000 1.011 87 Q CA -0.455 55.343 55.803 -0.008 0.000 0.867 87 Q CB 2.321 31.062 28.738 0.004 0.000 1.409 87 Q HN 0.029 nan 8.270 nan 0.000 0.395 88 V N 5.205 125.081 119.914 -0.064 0.000 2.380 88 V HA 0.460 4.590 4.120 0.017 0.000 0.286 88 V C -0.518 175.495 176.094 -0.136 0.000 1.015 88 V CA -0.421 61.779 62.300 -0.167 0.000 0.834 88 V CB 1.274 32.898 31.823 -0.332 0.000 1.009 88 V HN 0.658 nan 8.190 nan 0.000 0.428 89 I N 6.021 126.561 120.570 -0.051 0.000 2.336 89 I HA 0.549 4.729 4.170 0.017 0.000 0.292 89 I C -0.401 175.778 176.117 0.103 0.000 0.991 89 I CA -0.310 60.986 61.300 -0.006 0.000 1.227 89 I CB 1.511 39.475 38.000 -0.061 0.000 1.366 89 I HN 0.397 nan 8.210 nan 0.000 0.466 90 I N 7.058 127.729 120.570 0.169 0.000 2.689 90 I HA 0.403 4.583 4.170 0.017 0.000 0.299 90 I C -2.466 173.852 176.117 0.335 0.000 1.059 90 I CA -2.298 59.124 61.300 0.204 0.000 1.055 90 I CB 2.856 40.887 38.000 0.052 0.000 1.243 90 I HN 0.240 nan 8.210 nan 0.000 0.425 91 P HA 0.026 nan 4.420 nan 0.000 0.269 91 P C 0.382 177.742 177.300 0.099 0.000 1.209 91 P CA -0.178 62.925 63.100 0.006 0.000 0.776 91 P CB 0.600 31.934 31.700 -0.609 0.000 0.876 92 S N -0.070 115.713 115.700 0.139 0.000 2.603 92 S HA -0.079 4.401 4.470 0.017 0.000 0.229 92 S C 1.213 175.842 174.600 0.050 0.000 0.972 92 S CA 1.123 59.384 58.200 0.102 0.000 0.935 92 S CB -1.277 61.983 63.200 0.101 0.000 0.769 92 S HN 0.556 nan 8.310 nan 0.000 0.536 93 T N -2.680 111.859 114.554 -0.025 0.000 3.060 93 T HA 0.198 4.558 4.350 0.017 0.000 0.249 93 T C 0.269 175.000 174.700 0.052 0.000 1.079 93 T CA -0.486 61.584 62.100 -0.051 0.000 1.013 93 T CB -0.615 68.095 68.868 -0.263 0.000 0.975 93 T HN 0.469 nan 8.240 nan 0.000 0.518 94 Y N 2.166 122.440 120.300 -0.043 0.000 2.359 94 Y HA 0.490 5.050 4.550 0.017 0.000 0.330 94 Y C -0.774 175.151 175.900 0.043 0.000 1.143 94 Y CA -1.111 57.007 58.100 0.031 0.000 1.318 94 Y CB 0.805 39.275 38.460 0.017 0.000 1.234 94 Y HN -0.056 nan 8.280 nan 0.000 0.522 95 V N 8.871 128.256 119.914 -0.882 0.000 2.378 95 V HA 0.319 4.449 4.120 0.017 0.000 0.288 95 V C -2.268 173.272 176.094 -0.923 0.000 1.016 95 V CA -2.303 59.603 62.300 -0.657 0.000 0.840 95 V CB 1.333 32.966 31.823 -0.317 0.000 0.994 95 V HN 0.759 nan 8.190 nan 0.000 0.431 96 P HA 0.149 nan 4.420 nan 0.000 0.263 96 P C 1.004 178.227 177.300 -0.128 0.000 1.175 96 P CA 1.483 64.517 63.100 -0.110 0.000 0.761 96 P CB 0.495 32.251 31.700 0.092 0.000 0.794 97 G N 1.214 109.991 108.800 -0.040 0.000 2.159 97 G HA2 -0.189 3.781 3.960 0.017 0.000 0.256 97 G HA3 -0.189 3.781 3.960 0.017 0.000 0.256 97 G C 0.232 175.046 174.900 -0.144 0.000 0.977 97 G CA 0.368 45.426 45.100 -0.070 0.000 0.652 97 G HN 0.848 nan 8.290 nan 0.000 0.531 98 T N -3.947 110.483 114.554 -0.207 0.000 2.888 98 T HA 0.711 5.071 4.350 0.017 0.000 0.288 98 T C 1.227 175.802 174.700 -0.209 0.000 1.063 98 T CA 0.794 62.748 62.100 -0.243 0.000 1.010 98 T CB 1.618 70.334 68.868 -0.254 0.000 1.214 98 T HN 0.802 nan 8.240 nan 0.000 0.533 99 T N -2.064 112.313 114.554 -0.295 0.000 3.040 99 T HA 0.192 4.551 4.350 0.017 0.000 0.252 99 T C 0.743 175.414 174.700 -0.049 0.000 1.064 99 T CA -0.053 61.860 62.100 -0.313 0.000 1.110 99 T CB -0.634 67.652 68.868 -0.969 0.000 0.921 99 T HN 0.665 nan 8.240 nan 0.000 0.480 100 N N 1.201 119.867 118.700 -0.056 0.000 2.479 100 N HA -0.046 4.704 4.740 0.017 0.000 0.257 100 N C -0.515 175.035 175.510 0.066 0.000 1.232 100 N CA -0.217 52.802 53.050 -0.052 0.000 0.920 100 N CB 0.046 38.439 38.487 -0.156 0.000 1.105 100 N HN 0.350 nan 8.380 nan 0.000 0.444 101 H N 0.169 119.276 119.070 0.063 0.000 2.770 101 H HA -0.173 4.393 4.556 0.016 0.000 0.309 101 H C -0.778 174.474 175.328 -0.127 0.000 1.206 101 H CA 0.424 56.406 56.048 -0.111 0.000 1.147 101 H CB -1.431 28.218 29.762 -0.189 0.000 1.422 101 H HN 0.620 nan 8.280 nan 0.000 0.420 102 D N 1.056 121.483 120.400 0.044 0.000 2.597 102 D HA 0.362 5.012 4.640 0.017 0.000 0.228 102 D C 0.443 176.645 176.300 -0.162 0.000 1.120 102 D CA 0.164 54.161 54.000 -0.006 0.000 1.083 102 D CB -0.497 40.413 40.800 0.184 0.000 1.116 102 D HN 0.522 nan 8.370 nan 0.000 0.487 103 I N 0.439 120.816 120.570 -0.321 0.000 2.913 103 I HA 0.662 4.842 4.170 0.017 0.000 0.302 103 I C -1.872 174.149 176.117 -0.159 0.000 1.246 103 I CA -0.711 60.417 61.300 -0.286 0.000 1.010 103 I CB 1.895 39.546 38.000 -0.582 0.000 1.259 103 I HN 0.181 nan 8.210 nan 0.000 0.434 104 A N 5.816 128.644 122.820 0.012 0.000 2.547 104 A HA 0.713 5.043 4.320 0.017 0.000 0.297 104 A C -2.281 175.390 177.584 0.145 0.000 1.056 104 A CA -0.445 51.645 52.037 0.088 0.000 0.688 104 A CB 1.763 20.790 19.000 0.045 0.000 1.282 104 A HN 0.606 nan 8.150 nan 0.000 0.400 105 L N 2.573 123.883 121.223 0.146 0.000 2.298 105 L HA 0.754 5.104 4.340 0.017 0.000 0.284 105 L C -1.672 175.333 176.870 0.226 0.000 1.013 105 L CA -0.605 54.330 54.840 0.159 0.000 0.824 105 L CB 0.896 42.947 42.059 -0.015 0.000 1.221 105 L HN 0.516 nan 8.230 nan 0.000 0.418 106 L N 5.295 126.691 121.223 0.288 0.000 2.296 106 L HA 0.557 4.907 4.340 0.017 0.000 0.286 106 L C 0.143 177.112 176.870 0.165 0.000 1.023 106 L CA -0.178 54.784 54.840 0.204 0.000 0.812 106 L CB 1.398 43.540 42.059 0.139 0.000 1.223 106 L HN 0.567 nan 8.230 nan 0.000 0.421 107 R N 3.590 124.034 120.500 -0.094 0.000 2.229 107 R HA 0.546 4.896 4.340 0.017 0.000 0.328 107 R C -0.948 175.158 176.300 -0.323 0.000 1.009 107 R CA -0.594 55.120 56.100 -0.645 0.000 0.864 107 R CB 0.602 30.436 30.300 -0.776 0.000 1.085 107 R HN 0.604 nan 8.270 nan 0.000 0.453 108 L N 4.041 125.069 121.223 -0.325 0.000 2.395 108 L HA 0.103 4.453 4.340 0.017 0.000 0.269 108 L C 1.973 178.773 176.870 -0.116 0.000 1.133 108 L CA -0.336 54.420 54.840 -0.140 0.000 0.812 108 L CB 1.073 43.070 42.059 -0.103 0.000 1.125 108 L HN 0.756 nan 8.230 nan 0.000 0.452 109 H N 2.113 121.117 119.070 -0.109 0.000 2.421 109 H HA -0.081 4.484 4.556 0.016 0.000 0.298 109 H C 0.360 175.635 175.328 -0.089 0.000 1.087 109 H CA 1.187 57.181 56.048 -0.090 0.000 1.330 109 H CB 0.661 30.393 29.762 -0.051 0.000 1.388 109 H HN 0.656 nan 8.280 nan 0.000 0.526 110 Q N 0.877 120.564 119.800 -0.189 0.000 2.315 110 Q HA 0.366 4.716 4.340 0.017 0.000 0.273 110 Q C -2.879 173.045 176.000 -0.127 0.000 1.053 110 Q CA -2.383 53.283 55.803 -0.229 0.000 0.817 110 Q CB 3.092 31.714 28.738 -0.193 0.000 1.326 110 Q HN 0.064 nan 8.270 nan 0.000 0.423 111 P HA -0.003 nan 4.420 nan 0.000 0.269 111 P C -0.107 177.173 177.300 -0.034 0.000 1.209 111 P CA -0.103 62.953 63.100 -0.073 0.000 0.776 111 P CB 0.771 32.435 31.700 -0.060 0.000 0.876 112 V N 0.893 120.803 119.914 -0.007 0.000 3.036 112 V HA 0.359 4.488 4.120 0.017 0.000 0.308 112 V C 0.219 176.326 176.094 0.021 0.000 1.070 112 V CA -0.702 61.607 62.300 0.015 0.000 1.056 112 V CB 0.912 32.758 31.823 0.038 0.000 1.084 112 V HN 0.254 nan 8.190 nan 0.000 0.471 113 V N 3.539 123.468 119.914 0.025 0.000 2.407 113 V HA 0.333 4.463 4.120 0.017 0.000 0.278 113 V C 0.271 176.390 176.094 0.042 0.000 1.037 113 V CA -0.495 61.822 62.300 0.028 0.000 0.900 113 V CB 1.089 32.925 31.823 0.021 0.000 0.983 113 V HN 0.728 nan 8.190 nan 0.000 0.459 114 L N 5.919 127.169 121.223 0.046 0.000 2.360 114 L HA 0.470 4.819 4.340 0.017 0.000 0.276 114 L C 0.715 177.616 176.870 0.051 0.000 1.121 114 L CA 0.263 55.137 54.840 0.056 0.000 0.845 114 L CB 0.929 43.025 42.059 0.061 0.000 1.143 114 L HN 0.932 nan 8.230 nan 0.000 0.452 115 T N -2.486 112.102 114.554 0.057 0.000 2.693 115 T HA 0.263 4.623 4.350 0.017 0.000 0.278 115 T C 0.461 175.193 174.700 0.053 0.000 0.994 115 T CA -0.726 61.413 62.100 0.064 0.000 1.033 115 T CB 1.489 70.411 68.868 0.090 0.000 1.342 115 T HN 0.377 nan 8.240 nan 0.000 0.538 116 D N -0.302 120.139 120.400 0.068 0.000 2.310 116 D HA 0.031 4.681 4.640 0.017 0.000 0.212 116 D C 1.115 177.270 176.300 -0.241 0.000 0.965 116 D CA 1.283 55.252 54.000 -0.052 0.000 0.879 116 D CB -0.155 40.619 40.800 -0.044 0.000 0.921 116 D HN 0.640 nan 8.370 nan 0.000 0.510 117 H N -1.712 117.329 119.070 -0.048 0.000 2.652 117 H HA 0.335 4.905 4.556 0.022 0.000 0.274 117 H C -0.405 174.888 175.328 -0.059 0.000 1.021 117 H CA -0.039 55.968 56.048 -0.068 0.000 1.187 117 H CB 1.025 30.760 29.762 -0.046 0.000 1.505 117 H HN -0.184 nan 8.280 nan 0.000 0.530 118 V N 1.583 121.527 119.914 0.049 0.000 2.445 118 V HA 0.369 4.499 4.120 0.017 0.000 0.283 118 V C -0.924 175.203 176.094 0.055 0.000 1.014 118 V CA -0.670 61.660 62.300 0.050 0.000 0.852 118 V CB 1.904 33.773 31.823 0.077 0.000 1.021 118 V HN -0.089 nan 8.190 nan 0.000 0.435 119 V N 6.758 126.710 119.914 0.064 0.000 2.888 119 V HA 0.574 4.704 4.120 0.017 0.000 0.309 119 V C -2.464 173.809 176.094 0.299 0.000 1.114 119 V CA -1.759 60.628 62.300 0.145 0.000 0.940 119 V CB 3.383 35.275 31.823 0.115 0.000 1.021 119 V HN 0.633 nan 8.190 nan 0.000 0.426 120 P HA 0.282 nan 4.420 nan 0.000 0.278 120 P C -0.972 176.511 177.300 0.305 0.000 1.238 120 P CA -0.357 62.921 63.100 0.298 0.000 0.794 120 P CB 1.677 33.493 31.700 0.195 0.000 0.955 121 L N 4.230 125.534 121.223 0.134 0.000 2.334 121 L HA 0.277 4.627 4.340 0.017 0.000 0.277 121 L C -0.377 176.413 176.870 -0.133 0.000 1.075 121 L CA -0.442 54.193 54.840 -0.342 0.000 0.804 121 L CB 0.358 41.979 42.059 -0.730 0.000 1.174 121 L HN 0.433 nan 8.230 nan 0.000 0.438 122 C N 5.091 124.288 119.300 -0.171 0.000 2.648 122 C HA 0.250 4.720 4.460 0.017 0.000 0.419 122 C C 0.348 175.417 174.990 0.131 0.000 1.352 122 C CA -0.770 58.239 59.018 -0.015 0.000 1.816 122 C CB -0.482 27.191 27.740 -0.113 0.000 2.598 122 C HN 0.668 nan 8.230 nan 0.000 0.598 123 L N 7.911 129.230 121.223 0.161 0.000 2.260 123 L HA 0.464 4.814 4.340 0.017 0.000 0.289 123 L C -1.423 175.597 176.870 0.250 0.000 1.057 123 L CA -1.211 53.741 54.840 0.186 0.000 0.811 123 L CB 0.327 42.468 42.059 0.137 0.000 1.184 123 L HN 0.553 nan 8.230 nan 0.000 0.429 124 P HA 0.207 nan 4.420 nan 0.000 0.279 124 P C -0.762 176.654 177.300 0.193 0.000 1.276 124 P CA -0.609 62.672 63.100 0.301 0.000 0.801 124 P CB 0.908 32.771 31.700 0.271 0.000 1.127 125 E N -0.181 120.121 120.200 0.170 0.000 2.373 125 E HA 0.054 4.414 4.350 0.017 0.000 0.263 125 E C 1.451 178.118 176.600 0.112 0.000 1.073 125 E CA -0.286 56.183 56.400 0.115 0.000 0.894 125 E CB 0.766 30.511 29.700 0.074 0.000 1.008 125 E HN 0.352 nan 8.360 nan 0.000 0.420 126 R N 0.791 121.338 120.500 0.079 0.000 2.082 126 R HA -0.191 4.159 4.340 0.017 0.000 0.234 126 R C 2.258 178.568 176.300 0.016 0.000 1.136 126 R CA 2.521 58.652 56.100 0.051 0.000 0.935 126 R CB -0.526 29.804 30.300 0.051 0.000 0.842 126 R HN 0.766 nan 8.270 nan 0.000 0.430 127 T N -1.059 113.509 114.554 0.023 0.000 2.746 127 T HA -0.187 4.173 4.350 0.017 0.000 0.267 127 T C 0.919 175.617 174.700 -0.004 0.000 1.039 127 T CA 0.586 62.685 62.100 -0.000 0.000 1.142 127 T CB -0.602 68.270 68.868 0.007 0.000 0.866 127 T HN 0.221 nan 8.240 nan 0.000 0.444 128 F N 3.270 123.138 119.950 -0.137 0.000 2.602 128 F HA 0.426 4.963 4.527 0.016 0.000 0.367 128 F C -0.024 175.618 175.800 -0.263 0.000 1.126 128 F CA -0.533 57.337 58.000 -0.218 0.000 1.321 128 F CB 0.114 38.965 39.000 -0.249 0.000 1.094 128 F HN 0.195 nan 8.300 nan 0.000 0.594 135 F N 0.878 120.834 119.950 0.010 0.000 2.458 135 F HA 0.621 5.158 4.527 0.016 0.000 0.330 135 F C 0.095 175.913 175.800 0.030 0.000 1.082 135 F CA -0.367 57.653 58.000 0.033 0.000 0.995 135 F CB 2.275 41.315 39.000 0.067 0.000 1.170 135 F HN -0.185 nan 8.300 nan 0.000 0.478 136 S N 1.644 117.437 115.700 0.154 0.000 2.607 136 S HA 0.665 5.145 4.470 0.017 0.000 0.273 136 S C -1.222 173.386 174.600 0.012 0.000 1.148 136 S CA -0.813 57.390 58.200 0.005 0.000 0.833 136 S CB 1.792 64.694 63.200 -0.496 0.000 1.130 136 S HN 0.384 nan 8.310 nan 0.000 0.470 137 L N 2.115 123.373 121.223 0.059 0.000 2.322 137 L HA 0.750 5.100 4.340 0.017 0.000 0.279 137 L C -0.408 176.451 176.870 -0.017 0.000 1.036 137 L CA -0.867 54.004 54.840 0.050 0.000 0.807 137 L CB 1.435 43.524 42.059 0.051 0.000 1.226 137 L HN 0.524 nan 8.230 nan 0.000 0.433 138 V N -0.143 119.795 119.914 0.041 0.000 2.864 138 V HA 0.963 5.092 4.120 0.017 0.000 0.314 138 V C -0.281 175.852 176.094 0.064 0.000 1.073 138 V CA -0.422 61.938 62.300 0.099 0.000 0.956 138 V CB 1.743 33.690 31.823 0.207 0.000 1.023 138 V HN 0.875 nan 8.190 nan 0.000 0.435 139 S N 1.039 116.771 115.700 0.053 0.000 2.596 139 S HA 1.045 5.525 4.470 0.017 0.000 0.270 139 S C -0.224 174.328 174.600 -0.079 0.000 1.155 139 S CA -0.156 58.012 58.200 -0.052 0.000 0.827 139 S CB 1.399 64.531 63.200 -0.113 0.000 1.130 139 S HN 2.603 nan 8.310 nan 0.000 0.467 140 G N -0.517 108.142 108.800 -0.235 0.000 2.320 140 G HA2 0.346 4.316 3.960 0.017 0.000 0.297 140 G HA3 0.346 4.316 3.960 0.017 0.000 0.297 140 G C -1.460 173.250 174.900 -0.317 0.000 1.344 140 G CA -0.741 44.227 45.100 -0.220 0.000 0.851 140 G HN 0.664 nan 8.290 nan 0.000 0.567 141 W N 1.389 122.687 121.300 -0.003 0.000 3.067 141 W HA 0.397 5.067 4.660 0.017 0.000 0.417 141 W C 1.156 177.667 176.519 -0.013 0.000 1.029 141 W CA -0.081 57.250 57.345 -0.023 0.000 1.992 141 W CB 0.713 30.153 29.460 -0.034 0.000 1.122 141 W HN 0.841 nan 8.180 nan 0.000 0.681 142 G N 1.192 110.085 108.800 0.154 0.000 2.583 142 G HA2 0.103 4.073 3.960 0.017 0.000 0.275 142 G HA3 0.103 4.073 3.960 0.017 0.000 0.275 142 G C -0.111 174.834 174.900 0.075 0.000 1.342 142 G CA -0.340 44.824 45.100 0.107 0.000 1.030 142 G HN -0.003 nan 8.290 nan 0.000 0.520 143 Q N -0.980 118.854 119.800 0.057 0.000 2.315 143 Q HA 0.154 4.504 4.340 0.017 0.000 0.289 143 Q C 1.347 177.367 176.000 0.033 0.000 1.044 143 Q CA 0.209 56.036 55.803 0.040 0.000 0.920 143 Q CB 0.844 29.601 28.738 0.032 0.000 1.214 143 Q HN 0.404 nan 8.270 nan 0.000 0.392 144 L N 1.249 122.488 121.223 0.025 0.000 2.375 144 L HA 0.160 4.510 4.340 0.017 0.000 0.215 144 L C 0.141 177.020 176.870 0.015 0.000 1.108 144 L CA 0.468 55.319 54.840 0.018 0.000 0.830 144 L CB 0.127 42.193 42.059 0.012 0.000 0.959 144 L HN 0.446 nan 8.230 nan 0.000 0.457 145 L N -1.524 119.708 121.223 0.015 0.000 2.393 145 L HA 0.242 4.592 4.340 0.017 0.000 0.260 145 L C 0.570 177.448 176.870 0.014 0.000 1.002 145 L CA -0.621 54.227 54.840 0.013 0.000 0.818 145 L CB 2.074 44.138 42.059 0.008 0.000 1.369 145 L HN -0.225 nan 8.230 nan 0.000 0.412 146 D N 1.012 121.419 120.400 0.013 0.000 2.126 146 D HA -0.173 4.477 4.640 0.017 0.000 0.190 146 D C 1.061 177.367 176.300 0.010 0.000 1.001 146 D CA 1.564 55.571 54.000 0.012 0.000 0.841 146 D CB 0.336 41.141 40.800 0.009 0.000 0.949 146 D HN 0.442 nan 8.370 nan 0.000 0.446 150 A N -0.600 122.227 122.820 0.012 0.000 2.248 150 A HA 0.900 5.230 4.320 0.017 0.000 0.316 150 A C 1.015 178.613 177.584 0.024 0.000 1.101 150 A CA 0.557 52.603 52.037 0.014 0.000 0.875 150 A CB 0.402 19.407 19.000 0.009 0.000 1.207 150 A HN 2.012 nan 8.150 nan 0.000 0.504 151 T N -1.495 113.077 114.554 0.030 0.000 2.788 151 T HA 0.602 4.962 4.350 0.017 0.000 0.287 151 T C 0.264 175.002 174.700 0.063 0.000 1.007 151 T CA 0.021 62.153 62.100 0.054 0.000 1.005 151 T CB 0.813 69.720 68.868 0.066 0.000 1.012 151 T HN 1.481 nan 8.240 nan 0.000 0.530 152 A N 0.803 123.684 122.820 0.102 0.000 2.304 152 A HA 0.640 4.970 4.320 0.017 0.000 0.301 152 A C 1.149 178.840 177.584 0.179 0.000 1.132 152 A CA -0.971 51.129 52.037 0.105 0.000 0.819 152 A CB 0.242 19.284 19.000 0.070 0.000 1.094 152 A HN 0.929 nan 8.150 nan 0.000 0.492 153 L N 0.271 121.562 121.223 0.114 0.000 2.307 153 L HA 0.108 4.458 4.340 0.017 0.000 0.211 153 L C 0.724 177.691 176.870 0.162 0.000 1.099 153 L CA 0.834 55.734 54.840 0.099 0.000 0.816 153 L CB -0.065 42.007 42.059 0.023 0.000 0.952 153 L HN 0.693 nan 8.230 nan 0.000 0.455 154 E N 0.883 121.130 120.200 0.080 0.000 2.179 154 E HA 0.253 4.613 4.350 0.017 0.000 0.275 154 E C -0.978 175.482 176.600 -0.234 0.000 0.945 154 E CA -1.078 55.260 56.400 -0.104 0.000 0.792 154 E CB 2.546 32.135 29.700 -0.185 0.000 1.125 154 E HN -0.141 nan 8.360 nan 0.000 0.397 155 L N 3.877 124.807 121.223 -0.489 0.000 2.628 155 L HA -0.035 4.315 4.340 0.017 0.000 0.274 155 L C -0.637 175.938 176.870 -0.492 0.000 1.209 155 L CA 1.065 55.370 54.840 -0.893 0.000 0.930 155 L CB -0.071 41.542 42.059 -0.742 0.000 1.183 155 L HN 0.504 nan 8.230 nan 0.000 0.492 156 M N 5.718 125.054 119.600 -0.439 0.000 2.423 156 M HA 0.471 4.961 4.480 0.017 0.000 0.335 156 M C -0.474 175.713 176.300 -0.189 0.000 1.177 156 M CA -0.547 54.618 55.300 -0.225 0.000 1.038 156 M CB 1.508 34.024 32.600 -0.140 0.000 1.641 156 M HN 0.451 nan 8.290 nan 0.000 0.455 157 V N 3.924 123.771 119.914 -0.112 0.000 2.962 157 V HA 0.837 4.967 4.120 0.017 0.000 0.313 157 V C -1.993 174.092 176.094 -0.014 0.000 1.099 157 V CA -0.787 61.469 62.300 -0.073 0.000 0.971 157 V CB 2.812 34.580 31.823 -0.091 0.000 1.028 157 V HN 0.813 nan 8.190 nan 0.000 0.430 158 L N 4.762 126.004 121.223 0.031 0.000 2.493 158 L HA 0.547 4.897 4.340 0.017 0.000 0.265 158 L C -0.849 176.103 176.870 0.137 0.000 0.954 158 L CA -0.095 54.796 54.840 0.085 0.000 0.844 158 L CB 2.108 44.233 42.059 0.111 0.000 1.302 158 L HN 0.785 nan 8.230 nan 0.000 0.405 159 N N 3.436 122.242 118.700 0.177 0.000 2.444 159 N HA 0.622 5.372 4.740 0.017 0.000 0.271 159 N C -1.114 174.651 175.510 0.426 0.000 1.069 159 N CA -0.401 52.806 53.050 0.261 0.000 0.965 159 N CB 1.187 39.793 38.487 0.199 0.000 1.092 159 N HN 0.547 nan 8.380 nan 0.000 0.476 160 V N 1.989 122.126 119.914 0.372 0.000 2.789 160 V HA 0.703 4.833 4.120 0.017 0.000 0.311 160 V C -2.689 173.401 176.094 -0.006 0.000 1.073 160 V CA -2.223 60.236 62.300 0.266 0.000 0.921 160 V CB 1.922 33.861 31.823 0.192 0.000 1.009 160 V HN 0.529 nan 8.190 nan 0.000 0.426 161 P HA 0.415 nan 4.420 nan 0.000 0.288 161 P C -0.932 176.158 177.300 -0.350 0.000 1.267 161 P CA -0.497 62.168 63.100 -0.725 0.000 0.815 161 P CB 1.741 32.881 31.700 -0.934 0.000 0.989 162 R N 2.378 122.697 120.500 -0.302 0.000 2.459 162 R HA 0.556 4.906 4.340 0.017 0.000 0.281 162 R C -0.854 175.299 176.300 -0.244 0.000 1.050 162 R CA -0.520 55.459 56.100 -0.202 0.000 1.055 162 R CB 0.304 30.443 30.300 -0.268 0.000 1.045 162 R HN 0.362 nan 8.270 nan 0.000 0.495 163 L N 3.468 124.562 121.223 -0.214 0.000 2.381 163 L HA 0.441 4.791 4.340 0.017 0.000 0.268 163 L C -0.069 176.683 176.870 -0.197 0.000 0.997 163 L CA -0.422 54.265 54.840 -0.255 0.000 0.818 163 L CB 1.949 43.762 42.059 -0.409 0.000 1.310 163 L HN 0.663 nan 8.230 nan 0.000 0.416 164 M N 0.798 120.288 119.600 -0.182 0.000 2.240 164 M HA 0.095 4.584 4.480 0.017 0.000 0.333 164 M C 1.212 177.437 176.300 -0.125 0.000 1.110 164 M CA 0.062 55.277 55.300 -0.141 0.000 1.173 164 M CB 1.052 33.576 32.600 -0.127 0.000 1.458 164 M HN 0.760 nan 8.290 nan 0.000 0.458 165 T N 0.422 114.926 114.554 -0.083 0.000 2.759 165 T HA -0.223 4.137 4.350 0.017 0.000 0.269 165 T C 1.582 176.243 174.700 -0.065 0.000 1.042 165 T CA 1.656 63.718 62.100 -0.063 0.000 1.140 165 T CB -0.195 68.657 68.868 -0.026 0.000 0.864 165 T HN 0.727 nan 8.240 nan 0.000 0.455 166 Q N 0.703 120.466 119.800 -0.062 0.000 2.135 166 Q HA -0.203 4.147 4.340 0.017 0.000 0.204 166 Q C 1.659 177.622 176.000 -0.061 0.000 0.981 166 Q CA 1.746 57.520 55.803 -0.050 0.000 0.856 166 Q CB -0.103 28.607 28.738 -0.047 0.000 0.902 166 Q HN 0.428 nan 8.270 nan 0.000 0.425 167 D N -0.060 120.284 120.400 -0.094 0.000 2.123 167 D HA -0.133 4.517 4.640 0.017 0.000 0.200 167 D C 1.994 178.200 176.300 -0.158 0.000 0.976 167 D CA 1.009 54.941 54.000 -0.113 0.000 0.831 167 D CB -0.477 40.237 40.800 -0.144 0.000 0.974 167 D HN 0.356 nan 8.370 nan 0.000 0.469 168 c N 1.068 119.533 118.600 -0.225 0.000 2.413 168 c HA -0.072 4.507 4.570 0.017 0.000 0.277 168 c C 1.324 175.372 174.090 -0.070 0.000 1.228 168 c CA -0.012 56.130 56.329 -0.313 0.000 1.731 168 c CB -1.045 41.303 42.510 -0.270 0.000 2.042 168 c HN 0.152 nan 8.230 nan 0.000 0.468 169 L N 2.340 123.550 121.223 -0.022 0.000 2.485 169 L HA 0.214 4.564 4.340 0.017 0.000 0.275 169 L C -1.016 175.877 176.870 0.039 0.000 1.207 169 L CA -1.018 53.843 54.840 0.035 0.000 0.855 169 L CB -0.720 41.355 42.059 0.026 0.000 1.114 169 L HN 0.371 nan 8.230 nan 0.000 0.485 176 I N 1.714 122.417 120.570 0.221 0.000 2.421 176 I HA 0.116 4.296 4.170 0.017 0.000 0.291 176 I C 1.644 177.840 176.117 0.132 0.000 1.089 176 I CA 0.010 61.450 61.300 0.234 0.000 1.354 176 I CB -0.848 37.239 38.000 0.145 0.000 1.413 176 I HN 0.597 nan 8.210 nan 0.000 0.513 177 T N 3.062 117.696 114.554 0.133 0.000 2.852 177 T HA 0.224 4.584 4.350 0.017 0.000 0.281 177 T C 1.206 175.898 174.700 -0.013 0.000 0.993 177 T CA -0.581 61.555 62.100 0.060 0.000 0.933 177 T CB 1.284 70.210 68.868 0.098 0.000 1.187 177 T HN 0.637 nan 8.240 nan 0.000 0.559 178 E N -0.151 119.950 120.200 -0.164 0.000 2.478 178 E HA -0.120 4.240 4.350 0.017 0.000 0.198 178 E C 0.480 176.856 176.600 -0.373 0.000 1.046 178 E CA 0.865 57.092 56.400 -0.289 0.000 0.870 178 E CB -0.477 28.980 29.700 -0.405 0.000 0.818 178 E HN 0.871 nan 8.360 nan 0.000 0.527 179 Y N 0.693 121.002 120.300 0.015 0.000 2.495 179 Y HA 0.358 4.918 4.550 0.016 0.000 0.293 179 Y C 0.986 176.952 175.900 0.109 0.000 1.186 179 Y CA -0.177 57.945 58.100 0.036 0.000 1.266 179 Y CB 0.149 38.580 38.460 -0.048 0.000 1.101 179 Y HN -0.077 nan 8.280 nan 0.000 0.517 180 M N -0.386 119.318 119.600 0.173 0.000 2.716 180 M HA 0.543 5.033 4.480 0.017 0.000 0.278 180 M C -1.456 174.940 176.300 0.161 0.000 1.281 180 M CA -1.062 54.317 55.300 0.131 0.000 0.814 180 M CB 3.229 35.920 32.600 0.153 0.000 1.719 180 M HN 0.006 nan 8.290 nan 0.000 0.457 181 F N -1.528 118.421 119.950 -0.001 0.000 2.708 181 F HA 0.717 5.253 4.527 0.016 0.000 0.309 181 F C -1.805 173.962 175.800 -0.055 0.000 1.120 181 F CA -1.268 56.693 58.000 -0.064 0.000 0.978 181 F CB 0.618 39.552 39.000 -0.109 0.000 1.283 181 F HN 0.567 nan 8.300 nan 0.000 0.439 182 c N 2.486 121.182 118.600 0.161 0.000 2.364 182 c HA 0.949 5.529 4.570 0.017 0.000 0.356 182 c C 0.212 174.415 174.090 0.189 0.000 1.201 182 c CA -0.005 56.356 56.329 0.053 0.000 2.227 182 c CB 0.654 43.075 42.510 -0.148 0.000 2.387 182 c HN 1.104 nan 8.230 nan 0.000 0.546 183 A N 1.860 124.817 122.820 0.227 0.000 2.550 183 A HA 0.627 4.957 4.320 0.017 0.000 0.282 183 A C -1.365 176.379 177.584 0.267 0.000 1.071 183 A CA -0.409 51.737 52.037 0.182 0.000 0.838 183 A CB 0.175 19.265 19.000 0.149 0.000 1.361 183 A HN 0.747 nan 8.150 nan 0.000 0.408 184 Y N 1.180 121.590 120.300 0.183 0.000 2.320 184 Y HA 0.411 4.971 4.550 0.016 0.000 0.324 184 Y C 1.586 177.292 175.900 -0.325 0.000 1.190 184 Y CA 0.315 58.431 58.100 0.027 0.000 1.215 184 Y CB 1.694 40.182 38.460 0.047 0.000 1.221 184 Y HN 0.703 nan 8.280 nan 0.000 0.486 185 S N -1.485 114.005 115.700 -0.350 0.000 2.554 185 S HA -0.032 4.448 4.470 0.017 0.000 0.226 185 S C 0.585 175.073 174.600 -0.186 0.000 0.980 185 S CA 0.041 57.921 58.200 -0.534 0.000 0.939 185 S CB -0.251 62.479 63.200 -0.784 0.000 0.832 185 S HN 0.772 nan 8.310 nan 0.000 0.486 186 D N 1.593 121.967 120.400 -0.044 0.000 2.340 186 D HA 0.193 4.843 4.640 0.017 0.000 0.220 186 D C 1.151 177.440 176.300 -0.019 0.000 1.039 186 D CA 0.522 54.512 54.000 -0.016 0.000 0.866 186 D CB -0.748 40.067 40.800 0.024 0.000 0.913 186 D HN 0.564 nan 8.370 nan 0.000 0.523 187 G N 1.101 109.890 108.800 -0.019 0.000 2.452 187 G HA2 -0.265 3.705 3.960 0.017 0.000 0.275 187 G HA3 -0.265 3.705 3.960 0.017 0.000 0.275 187 G C -0.296 174.600 174.900 -0.007 0.000 1.131 187 G CA -0.330 44.765 45.100 -0.007 0.000 1.031 187 G HN 0.383 nan 8.290 nan 0.000 0.511 188 K N 0.401 120.797 120.400 -0.008 0.000 2.485 188 K HA 0.414 4.744 4.320 0.017 0.000 0.277 188 K C 0.118 176.845 176.600 0.211 0.000 0.990 188 K CA 0.447 56.775 56.287 0.068 0.000 0.994 188 K CB 0.606 33.094 32.500 -0.020 0.000 0.906 188 K HN 0.410 nan 8.250 nan 0.000 0.488 189 D N -0.314 120.191 120.400 0.175 0.000 2.807 189 D HA 0.089 4.739 4.640 0.017 0.000 0.279 189 D C -1.069 175.322 176.300 0.151 0.000 1.247 189 D CA -0.344 53.767 54.000 0.186 0.000 0.749 189 D CB 0.961 41.835 40.800 0.123 0.000 1.264 189 D HN 0.425 nan 8.370 nan 0.000 0.421 190 S N -0.415 115.381 115.700 0.159 0.000 2.694 190 S HA 0.795 5.275 4.470 0.017 0.000 0.278 190 S C 0.042 174.681 174.600 0.065 0.000 1.152 190 S CA -0.519 57.755 58.200 0.124 0.000 1.010 190 S CB 1.485 64.787 63.200 0.169 0.000 1.104 190 S HN 0.724 nan 8.310 nan 0.000 0.547 191 c N -0.794 117.837 118.600 0.052 0.000 3.340 191 c HA 0.551 5.131 4.570 0.017 0.000 0.333 191 c C 1.715 175.833 174.090 0.047 0.000 1.464 191 c CA -0.576 55.775 56.329 0.038 0.000 1.337 191 c CB 1.160 43.694 42.510 0.040 0.000 1.740 191 c HN 1.177 nan 8.230 nan 0.000 0.450 192 K N 0.968 121.396 120.400 0.047 0.000 2.049 192 K HA -0.192 4.138 4.320 0.017 0.000 0.219 192 K C 1.502 178.154 176.600 0.086 0.000 1.056 192 K CA 2.673 59.002 56.287 0.070 0.000 0.946 192 K CB -0.887 31.645 32.500 0.054 0.000 0.723 192 K HN 0.914 nan 8.250 nan 0.000 0.453 193 G N 0.232 109.074 108.800 0.070 0.000 2.586 193 G HA2 -0.176 3.794 3.960 0.017 0.000 0.215 193 G HA3 -0.176 3.794 3.960 0.017 0.000 0.215 193 G C 0.732 175.689 174.900 0.095 0.000 1.128 193 G CA 0.751 45.896 45.100 0.075 0.000 0.774 193 G HN 0.438 nan 8.290 nan 0.000 0.543 194 D N 0.323 120.778 120.400 0.091 0.000 2.349 194 D HA 0.059 4.709 4.640 0.017 0.000 0.215 194 D C 1.073 177.431 176.300 0.097 0.000 1.016 194 D CA 0.088 54.147 54.000 0.098 0.000 0.870 194 D CB 0.186 41.039 40.800 0.087 0.000 0.917 194 D HN 0.062 nan 8.370 nan 0.000 0.524 195 S N -0.215 115.540 115.700 0.090 0.000 2.715 195 S HA 0.183 4.663 4.470 0.017 0.000 0.318 195 S C 1.590 176.201 174.600 0.018 0.000 1.242 195 S CA 0.986 59.234 58.200 0.081 0.000 1.044 195 S CB 0.601 63.854 63.200 0.088 0.000 0.760 195 S HN 0.519 nan 8.310 nan 0.000 0.501 196 G N 2.330 111.153 108.800 0.037 0.000 2.225 196 G HA2 -0.204 3.766 3.960 0.017 0.000 0.254 196 G HA3 -0.204 3.766 3.960 0.017 0.000 0.254 196 G C 0.433 175.405 174.900 0.121 0.000 0.988 196 G CA 0.059 45.190 45.100 0.052 0.000 0.625 196 G HN 1.155 nan 8.290 nan 0.000 0.527 197 G N 0.834 109.717 108.800 0.139 0.000 2.599 197 G HA2 0.598 4.568 3.960 0.017 0.000 0.264 197 G HA3 0.598 4.568 3.960 0.017 0.000 0.264 197 G C -1.731 173.291 174.900 0.203 0.000 1.200 197 G CA -0.292 44.908 45.100 0.167 0.000 0.896 197 G HN 0.335 nan 8.290 nan 0.000 0.536 198 P HA 0.069 nan 4.420 nan 0.000 0.275 198 P C -0.900 176.547 177.300 0.246 0.000 1.228 198 P CA 0.039 63.273 63.100 0.224 0.000 0.786 198 P CB 1.015 32.842 31.700 0.213 0.000 0.927 199 H N 2.209 121.373 119.070 0.156 0.000 2.786 199 H HA 0.530 5.096 4.556 0.017 0.000 0.284 199 H C -1.467 173.948 175.328 0.145 0.000 1.104 199 H CA -0.637 55.473 56.048 0.103 0.000 1.339 199 H CB 0.590 30.359 29.762 0.012 0.000 1.427 199 H HN 0.416 nan 8.280 nan 0.000 0.497 200 A N 4.316 127.152 122.820 0.028 0.000 2.292 200 A HA 0.509 4.839 4.320 0.017 0.000 0.319 200 A C -0.195 177.590 177.584 0.334 0.000 1.206 200 A CA -0.625 51.520 52.037 0.179 0.000 0.835 200 A CB 0.641 19.727 19.000 0.143 0.000 1.164 200 A HN 0.656 nan 8.150 nan 0.000 0.505 201 T N 2.097 116.858 114.554 0.345 0.000 2.771 201 T HA 0.379 4.739 4.350 0.017 0.000 0.281 201 T C -0.550 174.244 174.700 0.158 0.000 0.982 201 T CA -0.059 62.189 62.100 0.248 0.000 0.978 201 T CB 0.528 69.481 68.868 0.142 0.000 0.930 201 T HN 0.661 nan 8.240 nan 0.000 0.447 202 H N 2.408 121.226 119.070 -0.419 0.000 2.604 202 H HA 0.471 5.038 4.556 0.018 0.000 0.306 202 H C -1.556 173.622 175.328 -0.250 0.000 1.075 202 H CA -0.854 54.613 56.048 -0.967 0.000 1.357 202 H CB 0.150 28.903 29.762 -1.681 0.000 1.426 202 H HN 0.694 nan 8.280 nan 0.000 0.470 203 Y N 4.259 124.381 120.300 -0.296 0.000 2.396 203 Y HA 0.241 4.801 4.550 0.016 0.000 0.332 203 Y C 0.019 175.825 175.900 -0.156 0.000 1.034 203 Y CA -1.007 56.998 58.100 -0.159 0.000 1.057 203 Y CB 0.895 39.403 38.460 0.080 0.000 1.220 203 Y HN 0.842 nan 8.280 nan 0.000 0.440 204 R N 4.430 124.464 120.500 -0.776 0.000 3.184 204 R HA -0.254 4.096 4.340 0.017 0.000 0.242 204 R C 0.975 177.105 176.300 -0.283 0.000 0.907 204 R CA 1.358 57.133 56.100 -0.542 0.000 0.618 204 R CB -1.626 28.336 30.300 -0.563 0.000 1.016 204 R HN 1.350 nan 8.270 nan 0.000 0.469 205 G N -1.750 106.828 108.800 -0.371 0.000 2.175 205 G HA2 -0.299 3.671 3.960 0.017 0.000 0.244 205 G HA3 -0.299 3.671 3.960 0.017 0.000 0.244 205 G C 0.133 175.059 174.900 0.043 0.000 0.982 205 G CA 0.380 45.422 45.100 -0.098 0.000 0.641 205 G HN 0.439 nan 8.290 nan 0.000 0.527 206 T N -0.349 114.192 114.554 -0.022 0.000 2.912 206 T HA 0.541 4.901 4.350 0.017 0.000 0.299 206 T C -0.961 173.642 174.700 -0.162 0.000 1.052 206 T CA -0.496 61.579 62.100 -0.042 0.000 0.996 206 T CB 1.524 70.294 68.868 -0.164 0.000 1.070 206 T HN 0.318 nan 8.240 nan 0.000 0.465 207 W N 1.928 123.136 121.300 -0.154 0.000 2.438 207 W HA 0.659 5.331 4.660 0.020 0.000 0.324 207 W C -0.693 175.502 176.519 -0.540 0.000 1.119 207 W CA -0.432 56.798 57.345 -0.193 0.000 1.221 207 W CB 0.638 29.911 29.460 -0.313 0.000 1.253 207 W HN 0.576 nan 8.180 nan 0.000 0.555 208 Y N 2.041 122.427 120.300 0.142 0.000 2.545 208 Y HA 0.464 5.025 4.550 0.017 0.000 0.348 208 Y C -0.442 175.483 175.900 0.041 0.000 1.002 208 Y CA -1.531 56.615 58.100 0.077 0.000 1.039 208 Y CB 1.356 39.906 38.460 0.150 0.000 1.271 208 Y HN 0.124 nan 8.280 nan 0.000 0.467 209 L N 2.174 123.508 121.223 0.184 0.000 2.278 209 L HA 0.358 4.708 4.340 0.017 0.000 0.287 209 L C 0.745 177.746 176.870 0.218 0.000 1.072 209 L CA 0.526 55.458 54.840 0.155 0.000 0.819 209 L CB 0.437 42.567 42.059 0.119 0.000 1.176 209 L HN 0.898 nan 8.230 nan 0.000 0.435 210 T N 0.598 115.319 114.554 0.278 0.000 2.969 210 T HA 0.536 4.896 4.350 0.017 0.000 0.250 210 T C 0.619 175.531 174.700 0.354 0.000 1.021 210 T CA 0.262 62.520 62.100 0.263 0.000 1.003 210 T CB 0.265 69.257 68.868 0.206 0.000 1.040 210 T HN 0.692 nan 8.240 nan 0.000 0.492 211 G N 0.504 109.542 108.800 0.395 0.000 2.695 211 G HA2 0.698 4.668 3.960 0.017 0.000 0.290 211 G HA3 0.698 4.668 3.960 0.017 0.000 0.290 211 G C -1.901 173.172 174.900 0.288 0.000 1.410 211 G CA -1.062 44.212 45.100 0.291 0.000 0.844 211 G HN 0.361 nan 8.290 nan 0.000 0.478 212 I N 0.590 121.305 120.570 0.240 0.000 2.499 212 I HA 0.261 4.441 4.170 0.017 0.000 0.288 212 I C -0.078 176.178 176.117 0.233 0.000 1.048 212 I CA -1.087 60.348 61.300 0.225 0.000 1.062 212 I CB 2.330 40.408 38.000 0.130 0.000 1.238 212 I HN 0.147 nan 8.210 nan 0.000 0.426 213 V N 4.790 124.853 119.914 0.247 0.000 2.509 213 V HA -0.031 4.099 4.120 0.017 0.000 0.297 213 V C 0.873 176.964 176.094 -0.006 0.000 1.014 213 V CA 0.853 63.179 62.300 0.043 0.000 1.127 213 V CB 0.780 32.675 31.823 0.121 0.000 0.925 213 V HN 1.003 nan 8.190 nan 0.000 0.480 214 S N 5.004 120.605 115.700 -0.164 0.000 3.526 214 S HA 0.334 4.814 4.470 0.017 0.000 0.222 214 S C 0.089 174.778 174.600 0.149 0.000 1.001 214 S CA 0.072 58.323 58.200 0.085 0.000 0.831 214 S CB 0.522 63.777 63.200 0.092 0.000 0.941 214 S HN 0.876 nan 8.310 nan 0.000 0.585 215 W N 0.253 121.427 121.300 -0.209 0.000 3.019 215 W HA 0.657 5.326 4.660 0.016 0.000 0.412 215 W C -0.338 176.074 176.519 -0.179 0.000 1.087 215 W CA -0.430 56.799 57.345 -0.193 0.000 1.170 215 W CB 0.313 29.664 29.460 -0.182 0.000 1.483 215 W HN 0.747 nan 8.180 nan 0.000 0.606 216 G N 0.061 108.961 108.800 0.167 0.000 2.339 216 G HA2 0.213 4.183 3.960 0.017 0.000 0.302 216 G HA3 0.213 4.183 3.960 0.017 0.000 0.302 216 G C -1.670 173.292 174.900 0.103 0.000 1.425 216 G CA -0.960 44.100 45.100 -0.066 0.000 0.899 216 G HN 0.504 nan 8.290 nan 0.000 0.619 220 c N 1.272 119.872 118.600 -0.000 0.000 3.074 220 c HA 0.789 5.369 4.570 0.017 0.000 0.224 220 c C -0.046 174.057 174.090 0.022 0.000 1.988 220 c CA -0.154 56.182 56.329 0.012 0.000 1.470 220 c CB -0.930 41.591 42.510 0.018 0.000 2.762 220 c HN 0.777 nan 8.230 nan 0.000 0.502 221 T N 0.032 114.610 114.554 0.041 0.000 3.289 221 T HA 0.200 4.560 4.350 0.017 0.000 0.370 221 T C -0.471 174.278 174.700 0.081 0.000 1.546 221 T CA -0.443 61.701 62.100 0.073 0.000 1.144 221 T CB 1.315 70.235 68.868 0.085 0.000 1.379 221 T HN -0.074 nan 8.240 nan 0.000 0.478 222 V N 2.620 122.563 119.914 0.049 0.000 2.599 222 V HA 0.402 4.532 4.120 0.017 0.000 0.300 222 V C 1.592 177.640 176.094 -0.078 0.000 1.034 222 V CA 1.791 64.079 62.300 -0.020 0.000 1.115 222 V CB 0.499 32.315 31.823 -0.012 0.000 0.934 222 V HN 1.424 nan 8.190 nan 0.000 0.485 223 G N 3.478 112.140 108.800 -0.230 0.000 2.157 223 G HA2 -0.180 3.790 3.960 0.017 0.000 0.248 223 G HA3 -0.180 3.790 3.960 0.017 0.000 0.248 223 G C 0.035 174.471 174.900 -0.774 0.000 0.979 223 G CA 0.122 44.968 45.100 -0.422 0.000 0.650 223 G HN 0.802 nan 8.290 nan 0.000 0.529 224 H N -1.458 117.464 119.070 -0.247 0.000 2.928 224 H HA 0.692 5.258 4.556 0.017 0.000 0.371 224 H C -0.849 174.240 175.328 -0.398 0.000 1.186 224 H CA -0.664 55.269 56.048 -0.192 0.000 1.134 224 H CB 1.570 31.300 29.762 -0.053 0.000 1.824 224 H HN 0.066 nan 8.280 nan 0.000 0.554 225 F N -0.590 119.412 119.950 0.086 0.000 2.598 225 F HA 0.497 5.034 4.527 0.016 0.000 0.327 225 F C 1.184 176.948 175.800 -0.061 0.000 1.057 225 F CA -0.757 57.257 58.000 0.023 0.000 0.957 225 F CB 1.284 40.279 39.000 -0.008 0.000 1.278 225 F HN 0.571 nan 8.300 nan 0.000 0.484 226 G N 0.268 109.165 108.800 0.162 0.000 2.539 226 G HA2 0.509 4.479 3.960 0.017 0.000 0.258 226 G HA3 0.509 4.479 3.960 0.017 0.000 0.258 226 G C -1.305 173.416 174.900 -0.300 0.000 1.202 226 G CA -0.383 44.654 45.100 -0.105 0.000 0.851 226 G HN 0.457 nan 8.290 nan 0.000 0.556 227 V N 0.711 120.138 119.914 -0.811 0.000 2.735 227 V HA 0.557 4.687 4.120 0.017 0.000 0.310 227 V C -1.206 174.239 176.094 -1.082 0.000 1.061 227 V CA -0.684 61.077 62.300 -0.899 0.000 0.913 227 V CB 1.563 32.456 31.823 -1.550 0.000 1.005 227 V HN 0.657 nan 8.190 nan 0.000 0.428 228 Y N 0.039 119.913 120.300 -0.709 0.000 2.512 228 Y HA 0.511 5.071 4.550 0.016 0.000 0.348 228 Y C 0.659 176.249 175.900 -0.516 0.000 0.990 228 Y CA -0.984 56.731 58.100 -0.642 0.000 1.033 228 Y CB 1.789 39.665 38.460 -0.974 0.000 1.259 228 Y HN 0.564 nan 8.280 nan 0.000 0.461 229 T N 2.618 117.129 114.554 -0.071 0.000 2.902 229 T HA 0.075 4.435 4.350 0.017 0.000 0.301 229 T C 0.316 175.095 174.700 0.131 0.000 1.012 229 T CA -0.331 61.806 62.100 0.060 0.000 1.151 229 T CB 0.112 69.014 68.868 0.057 0.000 0.946 229 T HN 0.443 nan 8.240 nan 0.000 0.542 230 R N 3.618 124.290 120.500 0.285 0.000 2.419 230 R HA 0.210 4.560 4.340 0.017 0.000 0.305 230 R C 0.933 177.477 176.300 0.408 0.000 1.242 230 R CA -0.269 56.075 56.100 0.407 0.000 1.105 230 R CB -0.274 30.239 30.300 0.356 0.000 1.116 230 R HN 0.542 nan 8.270 nan 0.000 0.523 231 V N 2.506 122.641 119.914 0.368 0.000 2.546 231 V HA -0.297 3.833 4.120 0.017 0.000 0.254 231 V C 2.159 178.443 176.094 0.316 0.000 1.076 231 V CA 2.266 64.787 62.300 0.368 0.000 1.087 231 V CB -0.392 31.595 31.823 0.273 0.000 0.674 231 V HN 0.858 nan 8.190 nan 0.000 0.470 232 S N -0.417 115.405 115.700 0.204 0.000 2.442 232 S HA -0.236 4.244 4.470 0.017 0.000 0.236 232 S C 1.729 176.394 174.600 0.108 0.000 1.007 232 S CA 0.995 59.268 58.200 0.122 0.000 0.965 232 S CB -0.344 62.876 63.200 0.034 0.000 0.773 232 S HN 0.638 nan 8.310 nan 0.000 0.504 233 Q N -0.157 119.692 119.800 0.081 0.000 2.432 233 Q HA 0.110 4.460 4.340 0.017 0.000 0.205 233 Q C 0.376 176.265 176.000 -0.184 0.000 0.945 233 Q CA 0.771 56.538 55.803 -0.058 0.000 0.924 233 Q CB -0.192 28.474 28.738 -0.120 0.000 1.016 233 Q HN 0.854 nan 8.270 nan 0.000 0.503 234 Y N -1.046 119.392 120.300 0.231 0.000 2.531 234 Y HA 0.232 4.793 4.550 0.017 0.000 0.249 234 Y C 1.772 177.863 175.900 0.317 0.000 1.168 234 Y CA -0.380 57.882 58.100 0.270 0.000 1.226 234 Y CB 0.240 38.778 38.460 0.130 0.000 1.177 234 Y HN -0.035 nan 8.280 nan 0.000 0.527 235 I N 0.342 121.108 120.570 0.326 0.000 2.163 235 I HA -0.320 3.860 4.170 0.017 0.000 0.243 235 I C 1.859 178.105 176.117 0.215 0.000 1.085 235 I CA 1.812 63.257 61.300 0.241 0.000 1.347 235 I CB -0.188 37.913 38.000 0.170 0.000 1.044 235 I HN 0.356 nan 8.210 nan 0.000 0.408 236 E N -0.150 120.180 120.200 0.217 0.000 2.077 236 E HA -0.271 4.089 4.350 0.017 0.000 0.193 236 E C 1.929 178.664 176.600 0.226 0.000 0.989 236 E CA 1.511 58.014 56.400 0.171 0.000 0.800 236 E CB -0.296 29.491 29.700 0.145 0.000 0.746 236 E HN 0.526 nan 8.360 nan 0.000 0.452 237 W N 1.803 123.196 121.300 0.155 0.000 2.333 237 W HA -0.208 4.462 4.660 0.016 0.000 0.316 237 W C 1.883 178.447 176.519 0.075 0.000 1.215 237 W CA 1.604 59.055 57.345 0.177 0.000 1.278 237 W CB -0.378 29.322 29.460 0.399 0.000 1.154 237 W HN -0.045 nan 8.180 nan 0.000 0.486 238 L N 0.162 121.541 121.223 0.261 0.000 2.083 238 L HA -0.278 4.072 4.340 0.017 0.000 0.209 238 L C 2.637 179.373 176.870 -0.223 0.000 1.083 238 L CA 1.686 56.492 54.840 -0.056 0.000 0.752 238 L CB -1.090 41.025 42.059 0.093 0.000 0.899 238 L HN 0.118 nan 8.230 nan 0.000 0.433 239 Q N -0.123 119.621 119.800 -0.094 0.000 2.123 239 Q HA -0.222 4.128 4.340 0.017 0.000 0.199 239 Q C 2.195 178.096 176.000 -0.166 0.000 0.966 239 Q CA 1.192 56.918 55.803 -0.128 0.000 0.845 239 Q CB -0.126 28.591 28.738 -0.035 0.000 0.907 239 Q HN 0.425 nan 8.270 nan 0.000 0.439 240 K N 1.295 121.607 120.400 -0.146 0.000 2.026 240 K HA -0.134 4.196 4.320 0.017 0.000 0.208 240 K C 2.040 178.499 176.600 -0.235 0.000 1.048 240 K CA 0.885 57.084 56.287 -0.147 0.000 0.929 240 K CB -0.041 32.393 32.500 -0.110 0.000 0.713 240 K HN 0.138 nan 8.250 nan 0.000 0.439 241 L N 0.518 121.509 121.223 -0.386 0.000 2.046 241 L HA -0.171 4.179 4.340 0.017 0.000 0.208 241 L C 2.653 179.214 176.870 -0.514 0.000 1.077 241 L CA 1.204 55.761 54.840 -0.472 0.000 0.747 241 L CB -0.349 41.288 42.059 -0.704 0.000 0.896 241 L HN 0.292 nan 8.230 nan 0.000 0.432 242 M N -0.665 118.520 119.600 -0.692 0.000 2.358 242 M HA -0.169 4.321 4.480 0.017 0.000 0.264 242 M C 1.696 177.868 176.300 -0.212 0.000 1.064 242 M CA 1.536 56.323 55.300 -0.855 0.000 1.093 242 M CB -0.206 31.863 32.600 -0.886 0.000 1.401 242 M HN 0.167 nan 8.290 nan 0.000 0.440 243 R N -0.132 120.276 120.500 -0.154 0.000 2.388 243 R HA 0.095 4.445 4.340 0.017 0.000 0.247 243 R C 0.587 176.880 176.300 -0.012 0.000 0.931 243 R CA -0.144 55.934 56.100 -0.038 0.000 1.082 243 R CB 0.103 30.375 30.300 -0.047 0.000 1.135 243 R HN 0.236 nan 8.270 nan 0.000 0.525 244 S N 0.015 115.703 115.700 -0.019 0.000 2.646 244 S HA 0.251 4.731 4.470 0.017 0.000 0.276 244 S C -0.050 174.586 174.600 0.060 0.000 1.222 244 S CA -0.935 57.265 58.200 -0.000 0.000 1.014 244 S CB 1.651 64.824 63.200 -0.044 0.000 0.991 244 S HN 0.065 nan 8.310 nan 0.000 0.533 245 E N 1.536 121.759 120.200 0.037 0.000 2.354 245 E HA 0.258 4.618 4.350 0.017 0.000 0.269 245 E C -2.396 174.233 176.600 0.048 0.000 1.036 245 E CA -1.814 54.611 56.400 0.043 0.000 0.876 245 E CB 0.015 29.729 29.700 0.022 0.000 1.009 245 E HN 0.465 nan 8.360 nan 0.000 0.416 246 P HA 0.010 nan 4.420 nan 0.000 0.265 246 P C -0.685 176.626 177.300 0.018 0.000 1.222 246 P CA 0.432 63.555 63.100 0.038 0.000 0.767 246 P CB 0.421 32.133 31.700 0.020 0.000 0.801 247 R N 4.516 125.023 120.500 0.011 0.000 2.500 247 R HA 0.372 4.722 4.340 0.017 0.000 0.275 247 R C -2.048 174.244 176.300 -0.014 0.000 1.051 247 R CA -1.702 54.395 56.100 -0.005 0.000 1.088 247 R CB -0.022 30.270 30.300 -0.013 0.000 1.063 247 R HN 0.333 nan 8.270 nan 0.000 0.511 248 P HA 0.022 nan 4.420 nan 0.000 0.268 248 P C -0.350 176.926 177.300 -0.040 0.000 1.208 248 P CA 0.490 63.577 63.100 -0.022 0.000 0.777 248 P CB 0.455 32.144 31.700 -0.019 0.000 0.875 249 G N 0.174 108.948 108.800 -0.042 0.000 2.764 249 G HA2 -0.155 3.815 3.960 0.017 0.000 0.686 249 G HA3 -0.155 3.815 3.960 0.017 0.000 0.686 249 G C 0.634 175.482 174.900 -0.088 0.000 1.258 249 G CA -0.478 44.579 45.100 -0.073 0.000 0.846 249 G HN 0.327 nan 8.290 nan 0.000 0.596 250 V N 2.458 122.311 119.914 -0.101 0.000 2.270 250 V HA -0.026 4.104 4.120 0.017 0.000 0.245 250 V C 1.846 177.826 176.094 -0.190 0.000 1.043 250 V CA 2.151 64.403 62.300 -0.080 0.000 1.014 250 V CB -0.557 31.304 31.823 0.063 0.000 0.645 250 V HN 0.948 nan 8.190 nan 0.000 0.447 251 L N 1.150 122.114 121.223 -0.432 0.000 2.319 251 L HA 0.498 4.848 4.340 0.017 0.000 0.280 251 L C -0.653 176.044 176.870 -0.288 0.000 1.099 251 L CA 0.204 54.736 54.840 -0.513 0.000 0.828 251 L CB 0.964 42.409 42.059 -1.024 0.000 1.150 251 L HN 0.206 nan 8.230 nan 0.000 0.442 252 L N 5.378 126.493 121.223 -0.179 0.000 2.386 252 L HA 0.665 5.015 4.340 0.017 0.000 0.271 252 L C -1.061 175.788 176.870 -0.035 0.000 0.993 252 L CA -0.442 54.342 54.840 -0.093 0.000 0.819 252 L CB 1.750 43.773 42.059 -0.060 0.000 1.294 252 L HN 0.581 nan 8.230 nan 0.000 0.414 253 R N 3.756 124.257 120.500 0.003 0.000 2.310 253 R HA 0.822 5.172 4.340 0.017 0.000 0.324 253 R C -0.844 175.522 176.300 0.109 0.000 0.955 253 R CA -0.197 55.950 56.100 0.077 0.000 0.830 253 R CB 1.748 32.089 30.300 0.069 0.000 1.154 253 R HN 0.770 nan 8.270 nan 0.000 0.458 254 A N 5.231 128.178 122.820 0.212 0.000 2.317 254 A HA 0.670 5.000 4.320 0.017 0.000 0.327 254 A C -2.308 175.512 177.584 0.394 0.000 1.178 254 A CA -1.959 50.216 52.037 0.230 0.000 0.817 254 A CB 0.472 19.532 19.000 0.100 0.000 1.189 254 A HN 0.492 nan 8.150 nan 0.000 0.489 255 P HA 0.180 nan 4.420 nan 0.000 0.267 255 P C -0.997 176.542 177.300 0.398 0.000 1.200 255 P CA 0.458 63.703 63.100 0.242 0.000 0.772 255 P CB 0.342 32.113 31.700 0.119 0.000 0.855 256 F N 3.175 123.154 119.950 0.048 0.000 2.573 256 F HA 0.477 5.014 4.527 0.017 0.000 0.316 256 F C -2.411 173.312 175.800 -0.127 0.000 1.148 256 F CA -2.427 55.507 58.000 -0.110 0.000 0.940 256 F CB 0.895 39.575 39.000 -0.533 0.000 1.214 256 F HN 0.206 nan 8.300 nan 0.000 0.448 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.467 63.100 -1.054 0.000 0.800 257 P CB 0.000 31.337 31.700 -0.605 0.000 0.726