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 1w7t_1_B DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TFXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTIFFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE MADKQKNGIK VNFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGITH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.587 176.600 -0.021 0.000 0.988 3 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 3 K CB 0.000 32.476 32.500 -0.039 0.000 1.064 4 G N 1.296 110.092 108.800 -0.007 0.000 2.450 4 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.220 4 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.220 4 G C 1.176 176.171 174.900 0.158 0.000 1.130 4 G CA 1.363 46.498 45.100 0.058 0.000 0.760 4 G HN 0.358 nan 8.290 nan 0.000 0.557 5 E N 0.709 120.959 120.200 0.083 0.000 2.086 5 E HA -0.262 4.087 4.350 -0.000 0.000 0.200 5 E C 2.481 179.177 176.600 0.159 0.000 1.012 5 E CA 1.599 58.063 56.400 0.107 0.000 0.812 5 E CB -0.149 29.560 29.700 0.016 0.000 0.743 5 E HN 0.848 nan 8.360 nan 0.000 0.453 6 E N 0.611 120.848 120.200 0.061 0.000 2.209 6 E HA -0.198 4.151 4.350 -0.000 0.000 0.196 6 E C 1.913 178.500 176.600 -0.021 0.000 0.993 6 E CA 1.017 57.426 56.400 0.014 0.000 0.819 6 E CB -0.392 29.289 29.700 -0.032 0.000 0.745 6 E HN 0.302 nan 8.360 nan 0.000 0.477 7 L N -0.500 120.683 121.223 -0.066 0.000 2.465 7 L HA 0.032 4.372 4.340 -0.000 0.000 0.224 7 L C 1.001 177.633 176.870 -0.397 0.000 1.145 7 L CA 0.508 55.145 54.840 -0.339 0.000 0.834 7 L CB -0.085 41.581 42.059 -0.655 0.000 0.944 7 L HN 0.123 nan 8.230 nan 0.000 0.451 8 F N -1.539 118.432 119.950 0.035 0.000 2.654 8 F HA 0.055 4.582 4.527 -0.000 0.000 0.303 8 F C 2.247 178.092 175.800 0.075 0.000 1.099 8 F CA 0.135 58.185 58.000 0.082 0.000 1.270 8 F CB -0.210 38.804 39.000 0.024 0.000 1.024 8 F HN -0.006 nan 8.300 nan 0.000 0.548 9 T N -2.429 112.217 114.554 0.153 0.000 2.881 9 T HA 0.112 4.462 4.350 -0.000 0.000 0.270 9 T C 1.284 176.044 174.700 0.100 0.000 1.068 9 T CA 1.023 63.183 62.100 0.101 0.000 1.131 9 T CB -0.336 68.564 68.868 0.053 0.000 0.871 9 T HN 0.220 nan 8.240 nan 0.000 0.479 10 G N 0.323 109.188 108.800 0.110 0.000 3.107 10 G HA2 0.566 4.526 3.960 -0.000 0.000 0.232 10 G HA3 0.566 4.526 3.960 -0.000 0.000 0.232 10 G C -1.044 173.953 174.900 0.163 0.000 1.339 10 G CA -0.760 44.411 45.100 0.118 0.000 1.033 10 G HN 0.225 nan 8.290 nan 0.000 0.567 11 V N 0.117 120.109 119.914 0.131 0.000 2.555 11 V HA 0.376 4.496 4.120 -0.000 0.000 0.286 11 V C -0.119 176.045 176.094 0.117 0.000 1.044 11 V CA -0.191 62.182 62.300 0.121 0.000 1.026 11 V CB 1.069 32.933 31.823 0.069 0.000 0.981 11 V HN 0.363 nan 8.190 nan 0.000 0.480 12 V N 7.588 127.594 119.914 0.154 0.000 2.444 12 V HA 0.397 4.517 4.120 -0.000 0.000 0.294 12 V C -2.271 173.867 176.094 0.073 0.000 1.022 12 V CA -1.864 60.541 62.300 0.175 0.000 0.850 12 V CB 2.078 34.120 31.823 0.364 0.000 0.992 12 V HN 0.741 nan 8.190 nan 0.000 0.426 13 P HA 0.374 nan 4.420 nan 0.000 0.271 13 P C -0.795 176.488 177.300 -0.030 0.000 1.218 13 P CA 0.065 63.152 63.100 -0.022 0.000 0.780 13 P CB 1.044 32.736 31.700 -0.012 0.000 0.901 14 I N 2.155 122.678 120.570 -0.080 0.000 2.569 14 I HA 0.383 4.552 4.170 -0.000 0.000 0.296 14 I C -0.479 175.593 176.117 -0.076 0.000 1.028 14 I CA -1.057 60.201 61.300 -0.070 0.000 1.082 14 I CB 1.859 39.791 38.000 -0.112 0.000 1.264 14 I HN 0.071 nan 8.210 nan 0.000 0.429 15 L N 6.113 127.309 121.223 -0.045 0.000 2.386 15 L HA 0.628 4.968 4.340 -0.000 0.000 0.271 15 L C -0.651 176.224 176.870 0.010 0.000 0.993 15 L CA -0.708 54.111 54.840 -0.036 0.000 0.819 15 L CB 2.093 44.138 42.059 -0.023 0.000 1.294 15 L HN 0.209 nan 8.230 nan 0.000 0.414 16 V N 3.315 123.247 119.914 0.030 0.000 2.540 16 V HA 0.647 4.767 4.120 -0.000 0.000 0.302 16 V C -0.646 175.521 176.094 0.121 0.000 1.035 16 V CA -0.738 61.637 62.300 0.126 0.000 0.873 16 V CB 2.019 34.005 31.823 0.271 0.000 0.992 16 V HN 0.632 nan 8.190 nan 0.000 0.428 17 E N 4.608 124.887 120.200 0.132 0.000 2.246 17 E HA 0.503 4.852 4.350 -0.000 0.000 0.266 17 E C -1.614 175.070 176.600 0.141 0.000 0.880 17 E CA -0.654 55.816 56.400 0.117 0.000 0.762 17 E CB 3.007 32.749 29.700 0.069 0.000 1.180 17 E HN 0.410 nan 8.360 nan 0.000 0.416 18 L N 2.879 124.198 121.223 0.159 0.000 2.381 18 L HA 0.522 4.862 4.340 -0.000 0.000 0.274 18 L C -1.257 175.615 176.870 0.004 0.000 0.988 18 L CA -0.396 54.523 54.840 0.131 0.000 0.824 18 L CB 1.688 43.930 42.059 0.305 0.000 1.263 18 L HN 0.349 nan 8.230 nan 0.000 0.410 19 D N 3.763 124.113 120.400 -0.084 0.000 2.303 19 D HA 0.685 5.325 4.640 -0.000 0.000 0.236 19 D C 0.010 176.089 176.300 -0.369 0.000 1.068 19 D CA 0.101 53.980 54.000 -0.201 0.000 0.830 19 D CB 2.288 43.014 40.800 -0.123 0.000 1.109 19 D HN 0.806 nan 8.370 nan 0.000 0.496 20 G N 0.745 109.098 108.800 -0.745 0.000 2.533 20 G HA2 0.492 4.451 3.960 -0.000 0.000 0.304 20 G HA3 0.492 4.451 3.960 -0.000 0.000 0.304 20 G C -1.363 173.085 174.900 -0.753 0.000 1.263 20 G CA -0.484 44.004 45.100 -1.020 0.000 0.964 20 G HN 0.289 nan 8.290 nan 0.000 0.479 21 D N 0.397 120.593 120.400 -0.340 0.000 2.478 21 D HA 0.352 4.992 4.640 -0.000 0.000 0.240 21 D C -1.282 175.055 176.300 0.063 0.000 1.364 21 D CA -0.260 53.698 54.000 -0.070 0.000 0.987 21 D CB 1.786 42.545 40.800 -0.068 0.000 1.328 21 D HN 0.189 nan 8.370 nan 0.000 0.584 22 V N 5.253 125.284 119.914 0.194 0.000 2.350 22 V HA 0.404 4.523 4.120 -0.000 0.000 0.285 22 V C 0.955 177.115 176.094 0.109 0.000 1.014 22 V CA -0.784 61.622 62.300 0.176 0.000 0.831 22 V CB 1.093 32.983 31.823 0.112 0.000 1.000 22 V HN 0.790 nan 8.190 nan 0.000 0.433 23 N N 4.023 122.782 118.700 0.098 0.000 2.708 23 N HA -0.265 4.474 4.740 -0.000 0.000 0.249 23 N C 1.177 176.534 175.510 -0.254 0.000 1.097 23 N CA 0.688 53.722 53.050 -0.027 0.000 0.710 23 N CB -0.555 37.936 38.487 0.006 0.000 1.032 23 N HN 1.350 nan 8.380 nan 0.000 0.551 24 G N -0.860 107.851 108.800 -0.148 0.000 2.199 24 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.254 24 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.254 24 G C -0.170 174.656 174.900 -0.123 0.000 0.982 24 G CA 0.502 45.510 45.100 -0.154 0.000 0.632 24 G HN 0.735 nan 8.290 nan 0.000 0.529 25 H N 1.675 120.790 119.070 0.075 0.000 2.864 25 H HA 0.456 5.012 4.556 -0.000 0.000 0.281 25 H C 0.444 175.879 175.328 0.179 0.000 1.093 25 H CA -0.194 55.912 56.048 0.096 0.000 1.453 25 H CB 0.671 30.470 29.762 0.063 0.000 1.462 25 H HN 0.107 nan 8.280 nan 0.000 0.480 26 K N 4.425 124.967 120.400 0.238 0.000 2.172 26 K HA 0.288 4.607 4.320 -0.000 0.000 0.276 26 K C -0.779 175.974 176.600 0.254 0.000 1.013 26 K CA -0.454 55.920 56.287 0.144 0.000 0.913 26 K CB 1.181 33.710 32.500 0.049 0.000 1.055 26 K HN 0.444 nan 8.250 nan 0.000 0.461 27 F N -2.131 117.814 119.950 -0.007 0.000 2.662 27 F HA 0.577 5.104 4.527 -0.001 0.000 0.312 27 F C -0.917 174.885 175.800 0.004 0.000 1.113 27 F CA -1.040 56.953 58.000 -0.011 0.000 0.951 27 F CB 1.383 40.354 39.000 -0.048 0.000 1.344 27 F HN 0.210 nan 8.300 nan 0.000 0.462 28 S N 0.759 116.544 115.700 0.142 0.000 2.548 28 S HA 0.835 5.305 4.470 -0.000 0.000 0.286 28 S C -1.418 173.316 174.600 0.223 0.000 1.098 28 S CA -0.770 57.478 58.200 0.081 0.000 0.930 28 S CB 2.114 65.343 63.200 0.049 0.000 1.070 28 S HN 0.637 nan 8.310 nan 0.000 0.480 29 V N 1.934 121.991 119.914 0.239 0.000 2.709 29 V HA 0.614 4.734 4.120 -0.000 0.000 0.308 29 V C -0.402 175.818 176.094 0.209 0.000 1.062 29 V CA -0.577 61.901 62.300 0.297 0.000 0.901 29 V CB 2.138 34.224 31.823 0.439 0.000 1.003 29 V HN 0.872 nan 8.190 nan 0.000 0.425 30 S N 2.004 117.807 115.700 0.172 0.000 2.501 30 S HA 0.889 5.358 4.470 -0.000 0.000 0.301 30 S C 0.160 174.797 174.600 0.062 0.000 1.096 30 S CA -0.415 57.845 58.200 0.100 0.000 1.063 30 S CB 1.884 65.119 63.200 0.058 0.000 1.042 30 S HN 1.147 nan 8.310 nan 0.000 0.494 31 G N 1.178 109.965 108.800 -0.022 0.000 2.619 31 G HA2 0.740 4.699 3.960 -0.000 0.000 0.296 31 G HA3 0.740 4.699 3.960 -0.000 0.000 0.296 31 G C -1.670 173.057 174.900 -0.288 0.000 1.334 31 G CA -0.843 44.073 45.100 -0.306 0.000 0.934 31 G HN 0.631 nan 8.290 nan 0.000 0.476 32 E N -0.817 119.140 120.200 -0.404 0.000 2.407 32 E HA 0.821 5.171 4.350 -0.000 0.000 0.279 32 E C 0.053 176.468 176.600 -0.308 0.000 1.012 32 E CA -0.266 55.971 56.400 -0.271 0.000 0.800 32 E CB 1.466 31.061 29.700 -0.175 0.000 1.276 32 E HN 1.616 nan 8.360 nan 0.000 0.452 33 G N 0.332 108.995 108.800 -0.229 0.000 2.513 33 G HA2 0.438 4.397 3.960 -0.000 0.000 0.182 33 G HA3 0.438 4.397 3.960 -0.000 0.000 0.182 33 G C -1.573 173.213 174.900 -0.191 0.000 1.190 33 G CA -0.075 44.895 45.100 -0.216 0.000 0.987 33 G HN 1.011 nan 8.290 nan 0.000 0.479 34 E N -1.252 118.814 120.200 -0.224 0.000 2.423 34 E HA 0.618 4.968 4.350 -0.000 0.000 0.280 34 E C -0.521 175.847 176.600 -0.386 0.000 1.030 34 E CA -0.755 55.501 56.400 -0.240 0.000 0.812 34 E CB 1.697 31.312 29.700 -0.142 0.000 1.313 34 E HN 1.383 nan 8.360 nan 0.000 0.456 35 G N 0.196 108.676 108.800 -0.532 0.000 2.563 35 G HA2 0.495 4.454 3.960 -0.000 0.000 0.302 35 G HA3 0.495 4.454 3.960 -0.000 0.000 0.302 35 G C -1.585 173.239 174.900 -0.125 0.000 1.301 35 G CA -0.464 44.182 45.100 -0.757 0.000 0.965 35 G HN 0.412 nan 8.290 nan 0.000 0.480 36 D N 0.901 121.355 120.400 0.090 0.000 2.363 36 D HA 0.440 5.080 4.640 -0.000 0.000 0.258 36 D C 1.140 177.643 176.300 0.339 0.000 1.259 36 D CA -0.105 54.062 54.000 0.279 0.000 0.921 36 D CB 1.271 42.243 40.800 0.287 0.000 1.201 36 D HN 0.386 nan 8.370 nan 0.000 0.524 37 A N 1.824 124.908 122.820 0.439 0.000 2.070 37 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 37 A C 2.007 179.662 177.584 0.118 0.000 1.159 37 A CA 1.409 53.632 52.037 0.310 0.000 0.656 37 A CB -0.245 18.910 19.000 0.257 0.000 0.800 37 A HN 0.493 nan 8.150 nan 0.000 0.453 38 T N -1.016 113.539 114.554 0.001 0.000 2.759 38 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 38 T C 1.128 175.521 174.700 -0.512 0.000 1.042 38 T CA 1.948 63.863 62.100 -0.310 0.000 1.140 38 T CB -0.419 68.151 68.868 -0.496 0.000 0.864 38 T HN 0.728 nan 8.240 nan 0.000 0.455 39 Y N -0.228 120.163 120.300 0.152 0.000 2.467 39 Y HA 0.444 4.994 4.550 -0.000 0.000 0.250 39 Y C 1.710 177.747 175.900 0.228 0.000 1.155 39 Y CA -0.424 57.783 58.100 0.179 0.000 1.249 39 Y CB 0.060 38.640 38.460 0.200 0.000 1.146 39 Y HN 0.217 nan 8.280 nan 0.000 0.524 40 G N 1.633 110.591 108.800 0.263 0.000 2.273 40 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.280 40 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.280 40 G C -0.001 175.023 174.900 0.207 0.000 1.047 40 G CA 0.446 45.688 45.100 0.237 0.000 0.869 40 G HN 0.385 nan 8.290 nan 0.000 0.502 41 K N -0.321 120.160 120.400 0.135 0.000 2.345 41 K HA 0.770 5.090 4.320 -0.000 0.000 0.255 41 K C -0.285 176.207 176.600 -0.181 0.000 0.934 41 K CA -1.017 55.181 56.287 -0.148 0.000 0.801 41 K CB 0.964 33.365 32.500 -0.165 0.000 1.137 41 K HN 0.144 nan 8.250 nan 0.000 0.424 42 L N 2.942 124.002 121.223 -0.272 0.000 2.386 42 L HA 0.503 4.842 4.340 -0.000 0.000 0.271 42 L C -0.667 176.050 176.870 -0.254 0.000 0.993 42 L CA -0.863 53.816 54.840 -0.268 0.000 0.819 42 L CB 2.398 44.343 42.059 -0.191 0.000 1.294 42 L HN 0.801 nan 8.230 nan 0.000 0.414 43 T N 1.264 115.673 114.554 -0.242 0.000 2.840 43 T HA 0.788 5.137 4.350 -0.000 0.000 0.287 43 T C -0.778 173.784 174.700 -0.229 0.000 0.991 43 T CA -0.649 61.327 62.100 -0.206 0.000 0.964 43 T CB 1.307 70.065 68.868 -0.183 0.000 0.954 43 T HN 0.349 nan 8.240 nan 0.000 0.438 44 L N 1.990 123.068 121.223 -0.242 0.000 2.445 44 L HA 0.656 4.995 4.340 -0.000 0.000 0.262 44 L C -0.604 175.972 176.870 -0.489 0.000 0.974 44 L CA -0.979 53.606 54.840 -0.424 0.000 0.822 44 L CB 2.854 44.623 42.059 -0.484 0.000 1.339 44 L HN 0.650 nan 8.230 nan 0.000 0.409 45 K N 2.113 122.140 120.400 -0.622 0.000 2.345 45 K HA 0.678 4.998 4.320 -0.000 0.000 0.255 45 K C -1.795 174.372 176.600 -0.721 0.000 0.934 45 K CA -0.435 55.563 56.287 -0.482 0.000 0.801 45 K CB 1.402 33.749 32.500 -0.255 0.000 1.137 45 K HN 0.299 nan 8.250 nan 0.000 0.424 46 F N 4.352 124.175 119.950 -0.212 0.000 2.495 46 F HA 0.498 5.025 4.527 -0.000 0.000 0.327 46 F C -0.110 175.626 175.800 -0.108 0.000 1.103 46 F CA -1.033 56.829 58.000 -0.230 0.000 0.949 46 F CB 1.360 40.128 39.000 -0.386 0.000 1.142 46 F HN 0.168 nan 8.300 nan 0.000 0.457 47 I N 2.216 122.923 120.570 0.230 0.000 2.466 47 I HA 0.152 4.322 4.170 -0.000 0.000 0.289 47 I C -0.508 175.857 176.117 0.415 0.000 1.026 47 I CA -0.959 60.511 61.300 0.283 0.000 1.078 47 I CB 1.468 39.550 38.000 0.136 0.000 1.249 47 I HN 0.605 nan 8.210 nan 0.000 0.429 48 C N 6.316 125.933 119.300 0.528 0.000 2.540 48 C HA 0.226 4.686 4.460 -0.000 0.000 0.377 48 C C 1.865 176.993 174.990 0.230 0.000 1.274 48 C CA 0.009 59.244 59.018 0.363 0.000 1.718 48 C CB -1.003 26.905 27.740 0.280 0.000 2.391 48 C HN 0.961 nan 8.230 nan 0.000 0.565 49 T N 0.707 115.372 114.554 0.185 0.000 3.148 49 T HA -0.047 4.303 4.350 -0.000 0.000 0.253 49 T C 1.173 175.934 174.700 0.102 0.000 1.134 49 T CA 1.142 63.316 62.100 0.123 0.000 1.051 49 T CB -0.348 68.579 68.868 0.099 0.000 0.959 49 T HN 0.828 nan 8.240 nan 0.000 0.525 50 T N -2.251 112.374 114.554 0.118 0.000 3.069 50 T HA 0.622 4.972 4.350 -0.000 0.000 0.252 50 T C 1.262 176.009 174.700 0.078 0.000 1.053 50 T CA 0.101 62.258 62.100 0.096 0.000 0.964 50 T CB 0.261 69.200 68.868 0.119 0.000 1.005 50 T HN 0.821 nan 8.240 nan 0.000 0.532 51 G N 1.633 110.482 108.800 0.080 0.000 2.348 51 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.199 51 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.199 51 G C -1.476 173.453 174.900 0.048 0.000 1.235 51 G CA -0.997 44.137 45.100 0.055 0.000 1.264 51 G HN 0.322 nan 8.290 nan 0.000 0.543 52 K N 0.481 120.880 120.400 -0.001 0.000 2.350 52 K HA 0.436 4.755 4.320 -0.000 0.000 0.279 52 K C 0.012 176.537 176.600 -0.124 0.000 1.027 52 K CA -0.518 55.740 56.287 -0.048 0.000 0.969 52 K CB 1.565 34.009 32.500 -0.093 0.000 0.954 52 K HN 0.501 nan 8.250 nan 0.000 0.474 53 L N 6.362 127.460 121.223 -0.210 0.000 2.361 53 L HA 0.119 4.458 4.340 -0.000 0.000 0.278 53 L C -1.467 175.150 176.870 -0.422 0.000 1.113 53 L CA -0.939 53.617 54.840 -0.474 0.000 0.849 53 L CB 0.714 42.278 42.059 -0.825 0.000 1.155 53 L HN 0.461 nan 8.230 nan 0.000 0.452 54 P HA 0.022 nan 4.420 nan 0.000 0.249 54 P C -0.370 176.721 177.300 -0.349 0.000 1.229 54 P CA 0.423 63.319 63.100 -0.341 0.000 0.788 54 P CB 0.087 31.563 31.700 -0.372 0.000 1.072 55 V N -5.048 114.559 119.914 -0.513 0.000 3.074 55 V HA 0.731 4.850 4.120 -0.000 0.000 0.314 55 V C -3.186 172.677 176.094 -0.386 0.000 1.117 55 V CA -3.357 58.608 62.300 -0.558 0.000 1.014 55 V CB 1.447 32.954 31.823 -0.526 0.000 1.057 55 V HN -0.348 nan 8.190 nan 0.000 0.438 56 P HA 0.219 nan 4.420 nan 0.000 0.271 56 P C -0.097 177.193 177.300 -0.018 0.000 1.216 56 P CA 0.168 63.234 63.100 -0.056 0.000 0.771 56 P CB 0.399 32.078 31.700 -0.035 0.000 0.864 57 W N 4.252 125.636 121.300 0.141 0.000 2.305 57 W HA -0.180 4.479 4.660 -0.000 0.000 0.308 57 W C -0.653 175.972 176.519 0.177 0.000 1.226 57 W CA 1.560 59.018 57.345 0.189 0.000 1.253 57 W CB -2.488 27.163 29.460 0.318 0.000 1.146 57 W HN 0.547 nan 8.180 nan 0.000 0.507 58 P HA -0.200 nan 4.420 nan 0.000 0.218 58 P C 1.619 179.216 177.300 0.494 0.000 1.148 58 P CA 2.839 66.217 63.100 0.464 0.000 0.822 58 P CB -0.577 31.408 31.700 0.474 0.000 0.784 59 T N -3.440 111.251 114.554 0.228 0.000 2.977 59 T HA -0.066 4.284 4.350 -0.000 0.000 0.271 59 T C 1.445 176.373 174.700 0.379 0.000 1.105 59 T CA 0.958 63.232 62.100 0.289 0.000 1.116 59 T CB -0.981 67.962 68.868 0.126 0.000 0.878 59 T HN 0.088 nan 8.240 nan 0.000 0.509 60 L N 0.192 121.497 121.223 0.136 0.000 2.640 60 L HA 0.274 4.613 4.340 -0.000 0.000 0.230 60 L C 2.399 179.067 176.870 -0.335 0.000 1.123 60 L CA -0.169 54.527 54.840 -0.240 0.000 0.900 60 L CB 0.022 41.683 42.059 -0.663 0.000 1.146 60 L HN 0.107 nan 8.230 nan 0.000 0.484 61 V N 0.657 120.594 119.914 0.038 0.000 2.282 61 V HA -0.336 3.783 4.120 -0.000 0.000 0.249 61 V C 2.783 178.904 176.094 0.046 0.000 1.057 61 V CA 2.815 65.129 62.300 0.023 0.000 1.032 61 V CB -0.910 30.815 31.823 -0.162 0.000 0.645 61 V HN 0.684 nan 8.190 nan 0.000 0.447 62 T N -3.305 111.351 114.554 0.170 0.000 2.867 62 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 62 T C 1.734 176.552 174.700 0.196 0.000 1.057 62 T CA 1.887 64.130 62.100 0.239 0.000 1.136 62 T CB -0.608 68.540 68.868 0.466 0.000 0.874 62 T HN 0.472 nan 8.240 nan 0.000 0.466 63 T N 1.456 116.054 114.554 0.073 0.000 2.770 63 T HA 0.186 4.536 4.350 -0.000 0.000 0.263 63 T C 0.537 175.277 174.700 0.068 0.000 1.039 63 T CA 0.483 62.588 62.100 0.008 0.000 1.142 63 T CB -0.406 68.363 68.868 -0.166 0.000 0.868 63 T HN 0.280 nan 8.240 nan 0.000 0.435 69 Q N 0.444 120.198 119.800 -0.078 0.000 2.500 69 Q HA -0.088 4.252 4.340 -0.000 0.000 0.213 69 Q C 2.123 177.762 176.000 -0.601 0.000 0.974 69 Q CA 1.787 57.282 55.803 -0.514 0.000 0.918 69 Q CB -0.019 28.046 28.738 -1.122 0.000 0.980 69 Q HN 1.132 nan 8.270 nan 0.000 0.505 70 C N -1.367 117.758 119.300 -0.291 0.000 2.422 70 C HA -0.041 4.419 4.460 -0.000 0.000 0.286 70 C C 1.624 176.185 174.990 -0.715 0.000 1.412 70 C CA -0.200 58.569 59.018 -0.414 0.000 1.786 70 C CB -1.375 26.142 27.740 -0.372 0.000 1.835 70 C HN 0.255 nan 8.230 nan 0.000 0.533 71 F N 2.001 121.876 119.950 -0.125 0.000 2.732 71 F HA 0.226 4.753 4.527 -0.000 0.000 0.303 71 F C 1.553 177.348 175.800 -0.009 0.000 1.110 71 F CA -0.068 57.917 58.000 -0.025 0.000 1.355 71 F CB -0.529 38.507 39.000 0.059 0.000 1.081 71 F HN 0.027 nan 8.300 nan 0.000 0.565 72 S N 1.017 116.762 115.700 0.075 0.000 2.560 72 S HA 0.045 4.515 4.470 -0.000 0.000 0.284 72 S C 0.587 175.276 174.600 0.149 0.000 1.327 72 S CA -0.515 57.746 58.200 0.102 0.000 1.055 72 S CB 0.446 63.712 63.200 0.110 0.000 0.868 72 S HN 0.270 nan 8.310 nan 0.000 0.506 73 R N 2.240 122.795 120.500 0.093 0.000 2.248 73 R HA 0.134 4.473 4.340 -0.000 0.000 0.328 73 R C -1.519 174.781 176.300 -0.000 0.000 1.067 73 R CA -0.125 56.019 56.100 0.073 0.000 0.924 73 R CB 0.088 30.418 30.300 0.051 0.000 1.013 73 R HN 0.564 nan 8.270 nan 0.000 0.454 74 Y N 6.713 126.980 120.300 -0.056 0.000 2.404 74 Y HA 0.284 4.834 4.550 -0.000 0.000 0.344 74 Y C -1.746 174.079 175.900 -0.125 0.000 0.970 74 Y CA -2.377 55.662 58.100 -0.100 0.000 1.180 74 Y CB 1.173 39.578 38.460 -0.093 0.000 1.138 74 Y HN 0.599 nan 8.280 nan 0.000 0.510 75 P HA -0.038 nan 4.420 nan 0.000 0.269 75 P C 0.363 177.603 177.300 -0.099 0.000 1.217 75 P CA 0.111 63.156 63.100 -0.092 0.000 0.783 75 P CB 0.972 32.605 31.700 -0.113 0.000 0.898 76 D N 0.148 120.551 120.400 0.005 0.000 2.190 76 D HA -0.195 4.444 4.640 -0.000 0.000 0.200 76 D C 1.558 177.874 176.300 0.027 0.000 0.992 76 D CA 1.463 55.477 54.000 0.024 0.000 0.854 76 D CB -0.530 40.303 40.800 0.054 0.000 0.936 76 D HN 0.628 nan 8.370 nan 0.000 0.462 77 H N -0.934 118.139 119.070 0.005 0.000 2.555 77 H HA 0.129 4.684 4.556 -0.000 0.000 0.269 77 H C 1.190 176.527 175.328 0.015 0.000 0.988 77 H CA 0.361 56.408 56.048 -0.002 0.000 1.178 77 H CB -0.227 29.524 29.762 -0.017 0.000 1.373 77 H HN 0.182 nan 8.280 nan 0.000 0.588 78 M N 0.381 119.793 119.600 -0.312 0.000 2.412 78 M HA 0.159 4.639 4.480 -0.000 0.000 0.315 78 M C 1.347 177.697 176.300 0.084 0.000 1.092 78 M CA -0.100 55.133 55.300 -0.111 0.000 0.974 78 M CB 0.708 33.121 32.600 -0.312 0.000 1.437 78 M HN 0.015 nan 8.290 nan 0.000 0.524 79 K N 0.637 121.035 120.400 -0.003 0.000 2.211 79 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 79 K C 1.698 178.210 176.600 -0.148 0.000 1.050 79 K CA 1.036 57.290 56.287 -0.054 0.000 0.945 79 K CB 0.088 32.559 32.500 -0.049 0.000 0.732 79 K HN 0.220 nan 8.250 nan 0.000 0.451 80 R N -0.174 120.212 120.500 -0.189 0.000 2.328 80 R HA -0.077 4.263 4.340 -0.000 0.000 0.207 80 R C 0.608 176.586 176.300 -0.537 0.000 1.056 80 R CA 0.943 56.829 56.100 -0.357 0.000 1.016 80 R CB -0.010 30.037 30.300 -0.421 0.000 0.872 80 R HN 0.321 nan 8.270 nan 0.000 0.471 81 H N -1.795 117.176 119.070 -0.166 0.000 2.542 81 H HA 0.127 4.682 4.556 -0.000 0.000 0.283 81 H C -0.503 174.655 175.328 -0.284 0.000 1.059 81 H CA -0.266 55.679 56.048 -0.172 0.000 1.162 81 H CB 0.414 30.031 29.762 -0.243 0.000 1.539 81 H HN -0.050 nan 8.280 nan 0.000 0.543 82 D N 0.523 120.637 120.400 -0.476 0.000 2.500 82 D HA -0.050 4.590 4.640 -0.000 0.000 0.219 82 D C 0.889 176.964 176.300 -0.375 0.000 1.137 82 D CA -0.447 53.056 54.000 -0.828 0.000 0.946 82 D CB -0.364 39.798 40.800 -1.063 0.000 1.022 82 D HN 0.193 nan 8.370 nan 0.000 0.518 83 F N 3.220 122.915 119.950 -0.426 0.000 2.091 83 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 83 F C 1.192 176.770 175.800 -0.369 0.000 1.103 83 F CA 1.585 59.330 58.000 -0.425 0.000 1.228 83 F CB -0.238 38.405 39.000 -0.594 0.000 0.984 83 F HN 0.228 nan 8.300 nan 0.000 0.477 84 F N 0.967 120.804 119.950 -0.189 0.000 2.069 84 F HA -0.159 4.367 4.527 -0.000 0.000 0.298 84 F C 2.408 178.085 175.800 -0.204 0.000 1.113 84 F CA 1.875 59.751 58.000 -0.207 0.000 1.214 84 F CB -1.071 37.891 39.000 -0.064 0.000 0.978 84 F HN -0.135 nan 8.300 nan 0.000 0.474 85 K N 0.169 120.495 120.400 -0.122 0.000 2.148 85 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 85 K C 2.257 178.807 176.600 -0.083 0.000 1.050 85 K CA 1.417 57.599 56.287 -0.176 0.000 0.942 85 K CB -0.428 31.879 32.500 -0.321 0.000 0.724 85 K HN 0.316 nan 8.250 nan 0.000 0.446 86 S N 0.913 116.488 115.700 -0.208 0.000 2.442 86 S HA -0.091 4.379 4.470 -0.000 0.000 0.236 86 S C 2.019 176.504 174.600 -0.192 0.000 1.007 86 S CA 0.970 59.051 58.200 -0.197 0.000 0.965 86 S CB -0.129 62.927 63.200 -0.241 0.000 0.773 86 S HN 0.268 nan 8.310 nan 0.000 0.504 87 A N 0.750 123.414 122.820 -0.259 0.000 2.238 87 A HA 0.437 4.757 4.320 -0.000 0.000 0.208 87 A C 0.851 178.447 177.584 0.020 0.000 1.177 87 A CA 0.041 51.980 52.037 -0.163 0.000 0.804 87 A CB -0.286 18.578 19.000 -0.227 0.000 0.823 87 A HN 0.477 nan 8.150 nan 0.000 0.482 88 M N -0.018 119.634 119.600 0.087 0.000 2.342 88 M HA 0.277 4.756 4.480 -0.000 0.000 0.332 88 M C -1.763 174.581 176.300 0.074 0.000 1.166 88 M CA -2.665 52.748 55.300 0.188 0.000 1.086 88 M CB 0.638 33.492 32.600 0.423 0.000 1.541 88 M HN -0.056 nan 8.290 nan 0.000 0.462 89 P HA 0.039 nan 4.420 nan 0.000 0.240 89 P C 0.418 177.815 177.300 0.161 0.000 1.190 89 P CA 0.831 64.009 63.100 0.130 0.000 0.781 89 P CB 0.344 32.002 31.700 -0.071 0.000 0.931 90 E N 0.393 120.643 120.200 0.083 0.000 2.153 90 E HA 0.160 4.510 4.350 -0.000 0.000 0.194 90 E C 1.342 177.980 176.600 0.062 0.000 0.988 90 E CA 1.264 57.703 56.400 0.064 0.000 0.811 90 E CB -0.672 29.054 29.700 0.043 0.000 0.746 90 E HN 0.329 nan 8.360 nan 0.000 0.466 91 G N -0.673 108.166 108.800 0.066 0.000 2.566 91 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.599 91 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.599 91 G C -1.152 173.793 174.900 0.076 0.000 1.292 91 G CA -0.560 44.538 45.100 -0.004 0.000 0.922 91 G HN 0.252 nan 8.290 nan 0.000 0.514 92 Y N -2.948 117.425 120.300 0.122 0.000 2.581 92 Y HA 0.784 5.334 4.550 -0.001 0.000 0.345 92 Y C -0.102 175.901 175.900 0.171 0.000 1.036 92 Y CA -1.659 56.545 58.100 0.173 0.000 1.042 92 Y CB 1.194 39.826 38.460 0.287 0.000 1.289 92 Y HN 0.699 nan 8.280 nan 0.000 0.471 93 V N 2.602 122.752 119.914 0.392 0.000 2.465 93 V HA 0.332 4.452 4.120 -0.000 0.000 0.279 93 V C -0.468 175.863 176.094 0.395 0.000 1.045 93 V CA -0.491 61.983 62.300 0.289 0.000 0.938 93 V CB 1.225 33.163 31.823 0.192 0.000 0.986 93 V HN 0.844 nan 8.190 nan 0.000 0.467 94 Q N 3.797 123.810 119.800 0.355 0.000 2.341 94 Q HA 0.472 4.812 4.340 -0.000 0.000 0.268 94 Q C -0.877 175.245 176.000 0.203 0.000 1.013 94 Q CA -0.465 55.532 55.803 0.324 0.000 0.798 94 Q CB 1.421 30.404 28.738 0.408 0.000 1.253 94 Q HN 0.802 nan 8.270 nan 0.000 0.457 95 E N 3.409 123.703 120.200 0.158 0.000 2.199 95 E HA 0.540 4.890 4.350 -0.000 0.000 0.269 95 E C -0.985 175.673 176.600 0.096 0.000 0.899 95 E CA -0.770 55.696 56.400 0.109 0.000 0.772 95 E CB 1.958 31.708 29.700 0.085 0.000 1.155 95 E HN 0.431 nan 8.360 nan 0.000 0.408 96 R N 1.147 121.685 120.500 0.063 0.000 2.771 96 R HA 0.503 4.842 4.340 -0.000 0.000 0.274 96 R C -1.008 175.266 176.300 -0.043 0.000 0.987 96 R CA -0.851 55.263 56.100 0.024 0.000 0.908 96 R CB 2.361 32.663 30.300 0.005 0.000 1.213 96 R HN 0.397 nan 8.270 nan 0.000 0.468 97 T N 2.627 117.127 114.554 -0.090 0.000 2.779 97 T HA 0.499 4.849 4.350 -0.000 0.000 0.280 97 T C 0.036 174.486 174.700 -0.417 0.000 0.987 97 T CA -0.487 61.436 62.100 -0.294 0.000 0.966 97 T CB 0.923 69.545 68.868 -0.410 0.000 0.933 97 T HN 0.311 nan 8.240 nan 0.000 0.442 98 I N 3.597 123.842 120.570 -0.540 0.000 2.355 98 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 98 I C -0.906 174.791 176.117 -0.700 0.000 0.999 98 I CA -0.736 60.158 61.300 -0.676 0.000 1.163 98 I CB 0.906 38.444 38.000 -0.770 0.000 1.316 98 I HN 0.534 nan 8.210 nan 0.000 0.454 99 F N 6.173 125.931 119.950 -0.321 0.000 2.371 99 F HA 0.389 4.916 4.527 -0.001 0.000 0.363 99 F C -0.073 175.541 175.800 -0.310 0.000 1.122 99 F CA -0.472 57.394 58.000 -0.223 0.000 1.129 99 F CB 0.417 39.365 39.000 -0.088 0.000 1.173 99 F HN 0.223 nan 8.300 nan 0.000 0.489 100 F N 3.188 123.141 119.950 0.005 0.000 2.438 100 F HA 0.209 4.735 4.527 -0.001 0.000 0.360 100 F C 0.830 176.644 175.800 0.023 0.000 1.118 100 F CA -0.750 57.258 58.000 0.015 0.000 1.164 100 F CB 0.547 39.547 39.000 -0.000 0.000 1.131 100 F HN 0.360 nan 8.300 nan 0.000 0.527 101 K N 4.019 124.520 120.400 0.167 0.000 2.511 101 K HA -0.112 4.208 4.320 -0.000 0.000 0.280 101 K C 0.253 176.906 176.600 0.088 0.000 1.008 101 K CA 0.402 56.748 56.287 0.099 0.000 1.050 101 K CB 0.191 32.735 32.500 0.075 0.000 0.889 101 K HN 0.716 nan 8.250 nan 0.000 0.484 102 D N 1.827 122.254 120.400 0.045 0.000 2.811 102 D HA -0.228 4.412 4.640 -0.000 0.000 0.231 102 D C -0.361 175.951 176.300 0.020 0.000 1.157 102 D CA 1.349 55.364 54.000 0.025 0.000 0.716 102 D CB -0.457 40.359 40.800 0.027 0.000 1.077 102 D HN 0.674 nan 8.370 nan 0.000 0.428 103 D N -2.133 118.274 120.400 0.010 0.000 3.103 103 D HA 0.513 5.153 4.640 -0.000 0.000 0.337 103 D C 0.586 176.742 176.300 -0.240 0.000 1.356 103 D CA 0.204 54.169 54.000 -0.059 0.000 0.951 103 D CB 0.671 41.492 40.800 0.035 0.000 1.438 103 D HN 0.008 nan 8.370 nan 0.000 0.562 104 G N -0.718 107.628 108.800 -0.757 0.000 2.508 104 G HA2 0.486 4.446 3.960 -0.000 0.000 0.278 104 G HA3 0.486 4.446 3.960 -0.000 0.000 0.278 104 G C -0.435 173.955 174.900 -0.851 0.000 1.389 104 G CA -0.237 44.126 45.100 -1.229 0.000 1.050 104 G HN 0.648 nan 8.290 nan 0.000 0.522 105 N N -2.821 115.508 118.700 -0.618 0.000 2.262 105 N HA 0.478 5.218 4.740 -0.000 0.000 0.295 105 N C -1.749 173.880 175.510 0.199 0.000 1.161 105 N CA -0.839 52.110 53.050 -0.168 0.000 0.767 105 N CB 1.570 39.867 38.487 -0.318 0.000 1.499 105 N HN 0.328 nan 8.380 nan 0.000 0.476 106 Y N 0.099 120.512 120.300 0.187 0.000 2.334 106 Y HA 0.507 5.056 4.550 -0.001 0.000 0.328 106 Y C 0.112 175.966 175.900 -0.076 0.000 1.130 106 Y CA -0.952 57.221 58.100 0.121 0.000 1.163 106 Y CB 1.398 39.948 38.460 0.150 0.000 1.207 106 Y HN 0.410 nan 8.280 nan 0.000 0.471 107 K N 1.656 122.130 120.400 0.123 0.000 2.426 107 K HA 0.564 4.884 4.320 -0.000 0.000 0.254 107 K C -0.810 175.804 176.600 0.023 0.000 0.936 107 K CA -0.702 55.593 56.287 0.013 0.000 0.801 107 K CB 1.968 34.461 32.500 -0.012 0.000 1.139 107 K HN 0.780 nan 8.250 nan 0.000 0.424 108 T N -0.183 114.381 114.554 0.017 0.000 2.893 108 T HA 0.551 4.901 4.350 -0.000 0.000 0.291 108 T C -0.699 174.024 174.700 0.038 0.000 1.028 108 T CA -1.026 61.087 62.100 0.020 0.000 0.995 108 T CB 2.051 70.937 68.868 0.029 0.000 1.051 108 T HN 0.588 nan 8.240 nan 0.000 0.470 109 R N 1.032 121.557 120.500 0.041 0.000 2.574 109 R HA 0.730 5.070 4.340 -0.000 0.000 0.288 109 R C -1.700 174.642 176.300 0.070 0.000 1.004 109 R CA -0.683 55.454 56.100 0.061 0.000 0.895 109 R CB 1.659 31.988 30.300 0.048 0.000 1.191 109 R HN 1.029 nan 8.270 nan 0.000 0.444 110 A N 3.574 126.455 122.820 0.102 0.000 2.475 110 A HA 0.490 4.810 4.320 -0.000 0.000 0.301 110 A C -1.279 176.367 177.584 0.104 0.000 1.059 110 A CA -0.779 51.321 52.037 0.105 0.000 0.710 110 A CB 1.799 20.880 19.000 0.135 0.000 1.288 110 A HN 0.778 nan 8.150 nan 0.000 0.408 111 E N 0.793 121.032 120.200 0.064 0.000 2.166 111 E HA 0.508 4.858 4.350 -0.000 0.000 0.275 111 E C -1.304 175.274 176.600 -0.036 0.000 0.941 111 E CA -0.671 55.745 56.400 0.026 0.000 0.784 111 E CB 2.210 31.923 29.700 0.022 0.000 1.115 111 E HN 0.332 nan 8.360 nan 0.000 0.399 112 V N 4.679 124.487 119.914 -0.176 0.000 2.350 112 V HA 0.381 4.501 4.120 -0.000 0.000 0.285 112 V C -0.187 175.706 176.094 -0.335 0.000 1.014 112 V CA -0.518 61.601 62.300 -0.302 0.000 0.831 112 V CB 0.820 32.318 31.823 -0.541 0.000 1.000 112 V HN 0.675 nan 8.190 nan 0.000 0.433 113 K N 3.306 123.592 120.400 -0.189 0.000 2.615 113 K HA 0.582 4.902 4.320 -0.000 0.000 0.291 113 K C -1.535 174.996 176.600 -0.116 0.000 1.017 113 K CA -0.938 55.289 56.287 -0.099 0.000 0.882 113 K CB 1.491 33.978 32.500 -0.021 0.000 1.522 113 K HN 0.183 nan 8.250 nan 0.000 0.412 114 F N 1.558 121.492 119.950 -0.026 0.000 2.443 114 F HA 0.214 4.741 4.527 -0.000 0.000 0.353 114 F C 0.122 175.911 175.800 -0.018 0.000 1.101 114 F CA 0.341 58.325 58.000 -0.026 0.000 1.226 114 F CB 1.171 40.140 39.000 -0.051 0.000 1.140 114 F HN 0.393 nan 8.300 nan 0.000 0.557 115 E N 2.563 122.839 120.200 0.128 0.000 2.207 115 E HA 0.428 4.778 4.350 -0.000 0.000 0.250 115 E C 0.563 177.224 176.600 0.102 0.000 0.890 115 E CA -0.286 56.166 56.400 0.086 0.000 0.749 115 E CB 1.313 31.034 29.700 0.036 0.000 1.193 115 E HN 0.851 nan 8.360 nan 0.000 0.423 116 G N 3.899 112.758 108.800 0.098 0.000 2.583 116 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.292 116 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.292 116 G C 0.375 175.363 174.900 0.147 0.000 1.203 116 G CA 0.319 45.468 45.100 0.081 0.000 0.987 116 G HN 0.615 nan 8.290 nan 0.000 0.554 117 D N 1.291 121.766 120.400 0.125 0.000 2.339 117 D HA 0.218 4.858 4.640 -0.000 0.000 0.217 117 D C 0.865 177.323 176.300 0.263 0.000 1.050 117 D CA 0.956 55.059 54.000 0.172 0.000 0.856 117 D CB 0.118 40.961 40.800 0.071 0.000 0.922 117 D HN 0.296 nan 8.370 nan 0.000 0.518 118 T N 1.642 116.302 114.554 0.176 0.000 2.795 118 T HA 0.203 4.553 4.350 -0.000 0.000 0.282 118 T C 0.019 174.615 174.700 -0.174 0.000 0.980 118 T CA -0.611 61.509 62.100 0.034 0.000 1.012 118 T CB 1.984 70.855 68.868 0.006 0.000 0.936 118 T HN -0.077 nan 8.240 nan 0.000 0.457 119 L N 5.580 126.582 121.223 -0.367 0.000 2.313 119 L HA 0.466 4.806 4.340 -0.000 0.000 0.282 119 L C -0.924 175.833 176.870 -0.190 0.000 1.092 119 L CA -0.064 54.445 54.840 -0.551 0.000 0.831 119 L CB 0.290 42.111 42.059 -0.396 0.000 1.159 119 L HN 0.389 nan 8.230 nan 0.000 0.442 120 V N 5.902 125.720 119.914 -0.161 0.000 2.448 120 V HA 0.375 4.495 4.120 -0.000 0.000 0.295 120 V C 0.146 176.223 176.094 -0.028 0.000 1.025 120 V CA -0.827 61.439 62.300 -0.057 0.000 0.859 120 V CB 1.813 33.614 31.823 -0.036 0.000 0.988 120 V HN 0.798 nan 8.190 nan 0.000 0.431 121 N N 4.487 123.207 118.700 0.033 0.000 2.558 121 N HA 0.432 5.172 4.740 -0.000 0.000 0.242 121 N C -0.660 174.906 175.510 0.094 0.000 0.979 121 N CA -0.700 52.395 53.050 0.075 0.000 0.931 121 N CB 0.795 39.369 38.487 0.146 0.000 1.122 121 N HN 0.615 nan 8.380 nan 0.000 0.508 122 R N 3.683 124.224 120.500 0.069 0.000 2.295 122 R HA 0.491 4.831 4.340 -0.000 0.000 0.324 122 R C -0.744 175.600 176.300 0.074 0.000 0.968 122 R CA -0.484 55.658 56.100 0.070 0.000 0.837 122 R CB 1.451 31.777 30.300 0.043 0.000 1.133 122 R HN 0.460 nan 8.270 nan 0.000 0.450 123 I N 1.336 121.955 120.570 0.082 0.000 2.569 123 I HA 0.279 4.448 4.170 -0.000 0.000 0.296 123 I C -0.130 175.998 176.117 0.020 0.000 1.028 123 I CA -0.699 60.641 61.300 0.066 0.000 1.082 123 I CB 2.334 40.391 38.000 0.095 0.000 1.264 123 I HN 0.388 nan 8.210 nan 0.000 0.429 124 E N 5.679 125.879 120.200 0.000 0.000 2.151 124 E HA 0.591 4.941 4.350 -0.000 0.000 0.275 124 E C -1.261 175.302 176.600 -0.060 0.000 0.936 124 E CA -0.749 55.626 56.400 -0.041 0.000 0.777 124 E CB 2.870 32.553 29.700 -0.027 0.000 1.108 124 E HN 0.388 nan 8.360 nan 0.000 0.401 125 L N 3.172 124.320 121.223 -0.124 0.000 2.356 125 L HA 0.494 4.834 4.340 -0.000 0.000 0.277 125 L C -1.267 175.524 176.870 -0.131 0.000 0.996 125 L CA -0.803 53.951 54.840 -0.143 0.000 0.822 125 L CB 1.122 43.036 42.059 -0.240 0.000 1.256 125 L HN 0.244 nan 8.230 nan 0.000 0.413 126 K N 3.454 123.827 120.400 -0.046 0.000 2.413 126 K HA 0.718 5.038 4.320 -0.000 0.000 0.257 126 K C -0.663 176.014 176.600 0.128 0.000 0.946 126 K CA -0.343 55.951 56.287 0.011 0.000 0.823 126 K CB 1.913 34.423 32.500 0.016 0.000 1.109 126 K HN 0.630 nan 8.250 nan 0.000 0.427 127 G N 4.579 113.504 108.800 0.208 0.000 2.415 127 G HA2 0.686 4.645 3.960 -0.000 0.000 0.327 127 G HA3 0.686 4.645 3.960 -0.000 0.000 0.327 127 G C -0.763 174.379 174.900 0.404 0.000 1.182 127 G CA -0.777 44.625 45.100 0.504 0.000 0.924 127 G HN 0.728 nan 8.290 nan 0.000 0.470 128 I N -1.483 119.294 120.570 0.345 0.000 2.969 128 I HA 0.645 4.815 4.170 -0.000 0.000 0.307 128 I C -0.580 175.519 176.117 -0.030 0.000 1.149 128 I CA -1.063 60.331 61.300 0.156 0.000 1.008 128 I CB 2.677 40.713 38.000 0.060 0.000 1.232 128 I HN 0.442 nan 8.210 nan 0.000 0.435 129 D N 1.293 121.687 120.400 -0.011 0.000 2.945 129 D HA -0.203 4.437 4.640 -0.000 0.000 0.225 129 D C -0.623 175.565 176.300 -0.186 0.000 1.158 129 D CA 1.135 55.080 54.000 -0.093 0.000 0.805 129 D CB -1.313 39.417 40.800 -0.117 0.000 1.098 129 D HN 0.421 nan 8.370 nan 0.000 0.426 130 F N 0.849 120.800 119.950 0.001 0.000 2.389 130 F HA 0.222 4.749 4.527 -0.000 0.000 0.337 130 F C 1.664 177.452 175.800 -0.021 0.000 1.112 130 F CA -0.083 57.900 58.000 -0.028 0.000 1.192 130 F CB 0.711 39.682 39.000 -0.049 0.000 1.185 130 F HN -0.395 nan 8.300 nan 0.000 0.552 131 K N 2.395 122.884 120.400 0.147 0.000 2.276 131 K HA 0.068 4.388 4.320 -0.000 0.000 0.283 131 K C 0.757 177.406 176.600 0.081 0.000 1.044 131 K CA -0.446 55.889 56.287 0.081 0.000 0.944 131 K CB 0.927 33.454 32.500 0.046 0.000 1.012 131 K HN 0.551 nan 8.250 nan 0.000 0.472 132 E N 1.836 122.075 120.200 0.065 0.000 2.338 132 E HA -0.162 4.187 4.350 -0.000 0.000 0.197 132 E C 0.621 177.239 176.600 0.029 0.000 1.007 132 E CA 1.160 57.595 56.400 0.057 0.000 0.849 132 E CB 0.177 29.914 29.700 0.062 0.000 0.774 132 E HN 0.656 nan 8.360 nan 0.000 0.506 133 D N -1.074 119.341 120.400 0.025 0.000 2.395 133 D HA 0.062 4.702 4.640 -0.000 0.000 0.213 133 D C 0.982 177.286 176.300 0.007 0.000 1.110 133 D CA -0.097 53.912 54.000 0.015 0.000 0.835 133 D CB 0.115 40.925 40.800 0.017 0.000 0.965 133 D HN -0.090 nan 8.370 nan 0.000 0.505 134 G N 0.848 109.652 108.800 0.006 0.000 2.553 134 G HA2 0.025 3.985 3.960 -0.000 0.000 0.278 134 G HA3 0.025 3.985 3.960 -0.000 0.000 0.278 134 G C 0.705 175.586 174.900 -0.033 0.000 1.349 134 G CA -0.534 44.567 45.100 0.003 0.000 1.037 134 G HN 0.071 nan 8.290 nan 0.000 0.508 135 N N -1.129 117.549 118.700 -0.036 0.000 2.223 135 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 135 N C 1.945 177.347 175.510 -0.180 0.000 1.016 135 N CA 0.678 53.686 53.050 -0.070 0.000 0.863 135 N CB -0.044 38.423 38.487 -0.034 0.000 0.983 135 N HN 0.358 nan 8.380 nan 0.000 0.429 136 I N 0.479 120.903 120.570 -0.244 0.000 2.272 136 I HA -0.113 4.057 4.170 -0.000 0.000 0.235 136 I C 1.912 177.711 176.117 -0.529 0.000 1.071 136 I CA 0.818 61.844 61.300 -0.457 0.000 1.374 136 I CB -0.319 37.286 38.000 -0.659 0.000 1.121 136 I HN 0.040 nan 8.210 nan 0.000 0.420 137 L N 0.243 121.241 121.223 -0.375 0.000 2.201 137 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 137 L C 2.264 178.992 176.870 -0.237 0.000 1.105 137 L CA 1.176 55.820 54.840 -0.327 0.000 0.775 137 L CB -0.939 41.050 42.059 -0.116 0.000 0.913 137 L HN 0.412 nan 8.230 nan 0.000 0.440 138 G N -2.657 106.050 108.800 -0.156 0.000 2.744 138 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.211 138 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.211 138 G C 0.343 175.255 174.900 0.020 0.000 1.143 138 G CA -0.193 44.883 45.100 -0.039 0.000 0.788 138 G HN 0.564 nan 8.290 nan 0.000 0.534 139 H N -0.503 118.516 119.070 -0.086 0.000 2.750 139 H HA -0.108 4.448 4.556 -0.000 0.000 0.327 139 H C 0.661 175.970 175.328 -0.031 0.000 1.199 139 H CA 1.309 57.315 56.048 -0.071 0.000 1.149 139 H CB -1.294 28.425 29.762 -0.073 0.000 1.543 139 H HN 0.510 nan 8.280 nan 0.000 0.427 140 K N 0.571 120.982 120.400 0.020 0.000 2.373 140 K HA 0.277 4.597 4.320 -0.000 0.000 0.202 140 K C 0.832 177.459 176.600 0.045 0.000 1.025 140 K CA -0.113 56.196 56.287 0.036 0.000 1.115 140 K CB 1.165 33.676 32.500 0.019 0.000 0.858 140 K HN 0.153 nan 8.250 nan 0.000 0.525 141 L N 2.366 123.614 121.223 0.042 0.000 2.331 141 L HA 0.193 4.533 4.340 -0.000 0.000 0.278 141 L C 0.437 177.389 176.870 0.136 0.000 1.106 141 L CA -0.239 54.645 54.840 0.075 0.000 0.824 141 L CB 0.557 42.638 42.059 0.036 0.000 1.142 141 L HN 0.134 nan 8.230 nan 0.000 0.443 142 E N 1.372 121.659 120.200 0.145 0.000 2.418 142 E HA -0.070 4.280 4.350 -0.000 0.000 0.261 142 E C -0.886 175.865 176.600 0.252 0.000 1.070 142 E CA -0.045 56.460 56.400 0.176 0.000 0.931 142 E CB 0.586 30.370 29.700 0.139 0.000 0.954 142 E HN 0.332 nan 8.360 nan 0.000 0.439 143 Y N 4.351 124.729 120.300 0.130 0.000 2.636 143 Y HA 0.083 4.633 4.550 -0.000 0.000 0.334 143 Y C -0.712 175.280 175.900 0.152 0.000 1.286 143 Y CA -0.222 57.968 58.100 0.150 0.000 1.688 143 Y CB -0.841 37.685 38.460 0.110 0.000 1.662 143 Y HN 0.493 nan 8.280 nan 0.000 0.465 144 N N 0.797 119.541 118.700 0.074 0.000 3.179 144 N HA 0.392 5.132 4.740 -0.000 0.000 0.250 144 N C -2.361 173.272 175.510 0.204 0.000 1.507 144 N CA -1.024 52.074 53.050 0.081 0.000 0.883 144 N CB 1.304 39.850 38.487 0.100 0.000 1.435 144 N HN 0.096 nan 8.380 nan 0.000 0.532 145 Y N -0.742 119.571 120.300 0.023 0.000 2.480 145 Y HA 0.449 4.999 4.550 -0.000 0.000 0.329 145 Y C -1.297 174.622 175.900 0.030 0.000 1.127 145 Y CA -0.743 57.390 58.100 0.056 0.000 1.037 145 Y CB 1.757 40.249 38.460 0.053 0.000 1.320 145 Y HN 0.588 nan 8.280 nan 0.000 0.446 146 N N 1.330 119.973 118.700 -0.095 0.000 2.476 146 N HA 0.237 4.977 4.740 -0.000 0.000 0.275 146 N C -0.763 174.633 175.510 -0.190 0.000 1.190 146 N CA -0.365 52.581 53.050 -0.173 0.000 0.977 146 N CB 1.790 40.068 38.487 -0.349 0.000 1.200 146 N HN 0.503 nan 8.380 nan 0.000 0.515 147 S N -0.329 115.217 115.700 -0.257 0.000 2.565 147 S HA 0.277 4.747 4.470 -0.000 0.000 0.274 147 S C -0.964 173.359 174.600 -0.461 0.000 1.309 147 S CA -0.242 57.847 58.200 -0.185 0.000 1.043 147 S CB -0.017 63.131 63.200 -0.086 0.000 0.939 147 S HN 0.486 nan 8.310 nan 0.000 0.504 148 H N 1.962 121.023 119.070 -0.015 0.000 2.928 148 H HA 0.422 4.977 4.556 -0.000 0.000 0.371 148 H C -0.769 174.505 175.328 -0.090 0.000 1.186 148 H CA -0.794 55.222 56.048 -0.054 0.000 1.134 148 H CB 1.251 30.965 29.762 -0.081 0.000 1.824 148 H HN 0.669 nan 8.280 nan 0.000 0.554 149 N N 0.349 119.069 118.700 0.034 0.000 2.430 149 N HA 0.444 5.184 4.740 -0.000 0.000 0.292 149 N C -1.296 174.099 175.510 -0.191 0.000 1.051 149 N CA -0.625 52.347 53.050 -0.130 0.000 0.917 149 N CB 2.026 40.301 38.487 -0.353 0.000 1.164 149 N HN 0.081 nan 8.380 nan 0.000 0.484 150 V N 3.353 123.090 119.914 -0.296 0.000 2.334 150 V HA 0.233 4.353 4.120 -0.000 0.000 0.281 150 V C -0.935 175.052 176.094 -0.179 0.000 1.016 150 V CA -0.587 61.550 62.300 -0.272 0.000 0.832 150 V CB -0.194 31.370 31.823 -0.431 0.000 0.999 150 V HN 0.596 nan 8.190 nan 0.000 0.439 151 Y N 5.167 125.526 120.300 0.098 0.000 2.327 151 Y HA 0.569 5.119 4.550 -0.000 0.000 0.336 151 Y C 0.375 176.288 175.900 0.021 0.000 1.035 151 Y CA -0.317 57.819 58.100 0.060 0.000 1.165 151 Y CB 1.125 39.612 38.460 0.045 0.000 1.181 151 Y HN 0.443 nan 8.280 nan 0.000 0.494 152 I N 5.077 125.653 120.570 0.010 0.000 2.433 152 I HA 0.467 4.637 4.170 -0.000 0.000 0.292 152 I C -0.491 175.610 176.117 -0.027 0.000 1.001 152 I CA -0.597 60.657 61.300 -0.077 0.000 1.119 152 I CB 1.517 39.324 38.000 -0.321 0.000 1.289 152 I HN 0.528 nan 8.210 nan 0.000 0.438 153 M N 4.061 123.664 119.600 0.005 0.000 2.619 153 M HA 0.618 5.098 4.480 -0.000 0.000 0.297 153 M C -0.365 175.928 176.300 -0.012 0.000 1.229 153 M CA -0.699 54.619 55.300 0.029 0.000 0.860 153 M CB 2.346 34.969 32.600 0.038 0.000 1.741 153 M HN 0.610 nan 8.290 nan 0.000 0.462 154 A N 0.766 123.592 122.820 0.011 0.000 2.371 154 A HA 0.340 4.660 4.320 -0.000 0.000 0.257 154 A C -0.648 176.913 177.584 -0.038 0.000 1.089 154 A CA -0.041 51.978 52.037 -0.030 0.000 0.794 154 A CB 0.134 19.144 19.000 0.016 0.000 1.029 154 A HN 0.768 nan 8.150 nan 0.000 0.488 155 D N 1.195 121.552 120.400 -0.073 0.000 2.434 155 D HA 0.159 4.798 4.640 -0.000 0.000 0.275 155 D C 0.876 177.157 176.300 -0.032 0.000 1.172 155 D CA -0.306 53.665 54.000 -0.047 0.000 0.916 155 D CB 0.659 41.421 40.800 -0.064 0.000 1.041 155 D HN 0.620 nan 8.370 nan 0.000 0.501 156 K N 1.522 121.916 120.400 -0.009 0.000 2.103 156 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 156 K C 1.279 177.884 176.600 0.008 0.000 1.048 156 K CA 1.131 57.420 56.287 0.004 0.000 0.930 156 K CB 0.363 32.871 32.500 0.013 0.000 0.716 156 K HN 0.336 nan 8.250 nan 0.000 0.444 157 Q N 0.164 119.967 119.800 0.006 0.000 2.369 157 Q HA -0.078 4.261 4.340 -0.000 0.000 0.206 157 Q C 1.096 177.104 176.000 0.013 0.000 0.963 157 Q CA 1.022 56.831 55.803 0.010 0.000 0.894 157 Q CB 0.238 28.982 28.738 0.010 0.000 0.965 157 Q HN 0.321 nan 8.270 nan 0.000 0.475 158 K N 0.483 120.887 120.400 0.007 0.000 2.374 158 K HA 0.037 4.357 4.320 -0.000 0.000 0.196 158 K C 0.107 176.723 176.600 0.026 0.000 1.023 158 K CA -0.214 56.082 56.287 0.014 0.000 1.103 158 K CB 0.284 32.786 32.500 0.004 0.000 0.848 158 K HN 0.004 nan 8.250 nan 0.000 0.528 159 N N 0.780 119.494 118.700 0.024 0.000 2.716 159 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 159 N C -0.507 175.045 175.510 0.070 0.000 1.033 159 N CA 1.018 54.099 53.050 0.051 0.000 0.727 159 N CB -0.954 37.577 38.487 0.074 0.000 0.950 159 N HN 0.477 nan 8.380 nan 0.000 0.541 160 G N -1.178 107.582 108.800 -0.067 0.000 3.003 160 G HA2 0.740 4.700 3.960 -0.000 0.000 0.243 160 G HA3 0.740 4.700 3.960 -0.000 0.000 0.243 160 G C -0.540 174.054 174.900 -0.510 0.000 1.176 160 G CA -0.235 44.653 45.100 -0.354 0.000 0.812 160 G HN 0.501 nan 8.290 nan 0.000 0.584 161 I N -2.634 117.535 120.570 -0.668 0.000 2.934 161 I HA 0.781 4.950 4.170 -0.000 0.000 0.306 161 I C -1.170 174.803 176.117 -0.241 0.000 1.110 161 I CA -1.170 59.858 61.300 -0.454 0.000 1.019 161 I CB 2.621 40.250 38.000 -0.619 0.000 1.227 161 I HN 0.201 nan 8.210 nan 0.000 0.434 162 K N 2.745 123.073 120.400 -0.120 0.000 2.270 162 K HA 0.790 5.110 4.320 -0.000 0.000 0.255 162 K C -1.478 175.132 176.600 0.017 0.000 0.936 162 K CA -0.812 55.459 56.287 -0.027 0.000 0.809 162 K CB 2.719 35.224 32.500 0.007 0.000 1.131 162 K HN 0.484 nan 8.250 nan 0.000 0.427 163 V N 2.467 122.424 119.914 0.072 0.000 2.709 163 V HA 0.422 4.542 4.120 -0.000 0.000 0.308 163 V C -0.732 175.438 176.094 0.127 0.000 1.062 163 V CA -1.005 61.382 62.300 0.145 0.000 0.901 163 V CB 1.953 33.914 31.823 0.230 0.000 1.003 163 V HN 0.848 nan 8.190 nan 0.000 0.425 164 N N 3.340 122.142 118.700 0.170 0.000 2.287 164 N HA 0.726 5.466 4.740 -0.000 0.000 0.289 164 N C -1.690 173.944 175.510 0.206 0.000 1.066 164 N CA -0.207 52.832 53.050 -0.020 0.000 0.841 164 N CB 3.049 41.458 38.487 -0.131 0.000 1.599 164 N HN 0.628 nan 8.380 nan 0.000 0.476 165 F N -0.077 119.818 119.950 -0.092 0.000 2.858 165 F HA 0.510 5.037 4.527 -0.000 0.000 0.319 165 F C -1.675 174.041 175.800 -0.140 0.000 1.166 165 F CA -1.018 56.944 58.000 -0.064 0.000 0.899 165 F CB 1.243 40.212 39.000 -0.051 0.000 1.332 165 F HN 0.260 nan 8.300 nan 0.000 0.461 166 K N 2.477 122.914 120.400 0.061 0.000 2.640 166 K HA 0.489 4.808 4.320 -0.000 0.000 0.245 166 K C -1.565 175.009 176.600 -0.044 0.000 0.962 166 K CA -0.573 55.689 56.287 -0.041 0.000 0.896 166 K CB 1.090 33.582 32.500 -0.014 0.000 1.147 166 K HN 0.660 nan 8.250 nan 0.000 0.445 167 I N 3.995 124.442 120.570 -0.206 0.000 2.529 167 I HA 0.179 4.349 4.170 -0.000 0.000 0.284 167 I C 0.370 176.377 176.117 -0.183 0.000 1.082 167 I CA -0.167 60.871 61.300 -0.435 0.000 1.406 167 I CB 0.953 38.610 38.000 -0.571 0.000 1.405 167 I HN 0.522 nan 8.210 nan 0.000 0.548 168 R N 5.762 126.255 120.500 -0.011 0.000 2.239 168 R HA 0.349 4.688 4.340 -0.000 0.000 0.332 168 R C -0.641 175.572 176.300 -0.145 0.000 0.988 168 R CA -0.553 55.543 56.100 -0.007 0.000 0.859 168 R CB 0.913 31.240 30.300 0.045 0.000 1.148 168 R HN 0.500 nan 8.270 nan 0.000 0.482 169 H N 2.389 121.468 119.070 0.014 0.000 2.556 169 H HA 0.191 4.746 4.556 -0.000 0.000 0.310 169 H C -0.246 175.098 175.328 0.028 0.000 1.057 169 H CA -0.826 55.221 56.048 -0.001 0.000 1.264 169 H CB 1.163 30.967 29.762 0.071 0.000 1.404 169 H HN 0.365 nan 8.280 nan 0.000 0.462 170 N N 3.243 122.019 118.700 0.126 0.000 2.483 170 N HA 0.023 4.763 4.740 -0.000 0.000 0.264 170 N C 0.395 175.968 175.510 0.106 0.000 1.197 170 N CA -0.102 53.005 53.050 0.094 0.000 0.927 170 N CB 0.961 39.488 38.487 0.067 0.000 1.065 170 N HN 0.430 nan 8.380 nan 0.000 0.461 171 I N 1.335 121.956 120.570 0.084 0.000 2.664 171 I HA 0.053 4.223 4.170 -0.000 0.000 0.308 171 I C 1.941 178.095 176.117 0.063 0.000 0.984 171 I CA -0.513 60.830 61.300 0.072 0.000 1.213 171 I CB 1.004 39.040 38.000 0.060 0.000 1.379 171 I HN 0.652 nan 8.210 nan 0.000 0.501 172 E N 2.082 122.318 120.200 0.059 0.000 2.409 172 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 172 E C 0.327 176.953 176.600 0.044 0.000 1.024 172 E CA 1.137 57.570 56.400 0.056 0.000 0.861 172 E CB -0.051 29.682 29.700 0.054 0.000 0.788 172 E HN 0.700 nan 8.360 nan 0.000 0.521 173 D N -0.431 119.992 120.400 0.040 0.000 2.349 173 D HA 0.102 4.742 4.640 -0.000 0.000 0.214 173 D C 1.338 177.657 176.300 0.031 0.000 1.063 173 D CA 0.579 54.599 54.000 0.033 0.000 0.847 173 D CB 0.571 41.389 40.800 0.029 0.000 0.933 173 D HN 0.319 nan 8.370 nan 0.000 0.513 174 G N -0.033 108.789 108.800 0.036 0.000 2.201 174 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.212 174 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.212 174 G C 0.474 175.394 174.900 0.032 0.000 0.994 174 G CA 0.300 45.420 45.100 0.032 0.000 0.644 174 G HN 0.761 nan 8.290 nan 0.000 0.508 175 S N -1.036 114.686 115.700 0.036 0.000 2.666 175 S HA 0.836 5.306 4.470 -0.000 0.000 0.279 175 S C -0.031 174.598 174.600 0.049 0.000 1.149 175 S CA -0.160 58.063 58.200 0.037 0.000 1.020 175 S CB 2.400 65.622 63.200 0.037 0.000 1.127 175 S HN 1.064 nan 8.310 nan 0.000 0.537 176 V N 1.448 121.395 119.914 0.054 0.000 2.709 176 V HA 0.532 4.652 4.120 -0.000 0.000 0.308 176 V C -0.933 175.218 176.094 0.095 0.000 1.062 176 V CA -0.624 61.719 62.300 0.072 0.000 0.901 176 V CB 1.727 33.582 31.823 0.053 0.000 1.003 176 V HN 0.937 nan 8.190 nan 0.000 0.425 177 Q N 3.927 123.812 119.800 0.143 0.000 2.347 177 Q HA 0.609 4.948 4.340 -0.000 0.000 0.262 177 Q C -1.399 174.743 176.000 0.236 0.000 0.980 177 Q CA -0.097 55.816 55.803 0.183 0.000 0.867 177 Q CB 1.313 30.168 28.738 0.196 0.000 1.242 177 Q HN 0.695 nan 8.270 nan 0.000 0.453 178 L N 2.638 123.968 121.223 0.178 0.000 2.334 178 L HA 0.811 5.151 4.340 -0.000 0.000 0.277 178 L C -0.252 176.696 176.870 0.131 0.000 1.075 178 L CA -0.946 53.974 54.840 0.133 0.000 0.804 178 L CB 1.495 43.598 42.059 0.073 0.000 1.174 178 L HN 0.790 nan 8.230 nan 0.000 0.438 179 A N 1.762 124.612 122.820 0.050 0.000 2.545 179 A HA 0.343 4.663 4.320 -0.000 0.000 0.300 179 A C -1.023 176.540 177.584 -0.035 0.000 1.252 179 A CA -0.552 51.385 52.037 -0.167 0.000 0.753 179 A CB 0.549 19.414 19.000 -0.225 0.000 1.144 179 A HN 0.619 nan 8.150 nan 0.000 0.457 180 D N 1.653 122.030 120.400 -0.038 0.000 2.325 180 D HA 0.326 4.965 4.640 -0.000 0.000 0.251 180 D C -0.528 175.736 176.300 -0.060 0.000 1.196 180 D CA 0.479 54.475 54.000 -0.006 0.000 0.866 180 D CB 0.278 41.148 40.800 0.117 0.000 1.101 180 D HN 0.528 nan 8.370 nan 0.000 0.476 181 H N 2.987 121.713 119.070 -0.575 0.000 2.552 181 H HA 0.277 4.833 4.556 -0.000 0.000 0.311 181 H C -0.704 174.209 175.328 -0.692 0.000 1.071 181 H CA -0.192 55.455 56.048 -0.669 0.000 1.307 181 H CB 0.312 29.280 29.762 -1.323 0.000 1.416 181 H HN 0.315 nan 8.280 nan 0.000 0.464 182 Y N 1.847 122.082 120.300 -0.108 0.000 2.334 182 Y HA 0.293 4.843 4.550 -0.000 0.000 0.336 182 Y C 0.264 176.151 175.900 -0.021 0.000 0.960 182 Y CA -0.562 57.523 58.100 -0.025 0.000 1.164 182 Y CB 1.361 39.858 38.460 0.062 0.000 1.155 182 Y HN 0.549 nan 8.280 nan 0.000 0.478 183 Q N 3.037 122.902 119.800 0.108 0.000 2.397 183 Q HA 0.552 4.892 4.340 -0.000 0.000 0.275 183 Q C -1.719 174.343 176.000 0.103 0.000 1.090 183 Q CA -0.893 54.980 55.803 0.117 0.000 0.809 183 Q CB 2.361 31.198 28.738 0.166 0.000 1.362 183 Q HN 0.765 nan 8.270 nan 0.000 0.431 184 Q N 2.058 121.913 119.800 0.092 0.000 2.315 184 Q HA 0.483 4.822 4.340 -0.000 0.000 0.273 184 Q C -1.638 174.394 176.000 0.052 0.000 1.053 184 Q CA -0.596 55.234 55.803 0.045 0.000 0.817 184 Q CB 2.152 30.919 28.738 0.048 0.000 1.326 184 Q HN 0.660 nan 8.270 nan 0.000 0.423 185 N N 1.504 120.178 118.700 -0.042 0.000 2.296 185 N HA 0.506 5.245 4.740 -0.000 0.000 0.294 185 N C -1.429 174.059 175.510 -0.036 0.000 1.033 185 N CA -0.334 52.712 53.050 -0.005 0.000 0.839 185 N CB 2.293 40.690 38.487 -0.151 0.000 1.395 185 N HN 0.587 nan 8.380 nan 0.000 0.479 186 T N -1.612 113.060 114.554 0.196 0.000 2.909 186 T HA 0.497 4.847 4.350 -0.000 0.000 0.299 186 T C -3.095 171.834 174.700 0.382 0.000 1.073 186 T CA -1.969 60.277 62.100 0.243 0.000 0.999 186 T CB 2.308 71.262 68.868 0.144 0.000 1.098 186 T HN 0.146 nan 8.240 nan 0.000 0.477 187 P HA 0.312 nan 4.420 nan 0.000 0.269 187 P C 0.547 177.954 177.300 0.178 0.000 1.209 187 P CA -0.431 62.821 63.100 0.254 0.000 0.776 187 P CB 0.884 32.684 31.700 0.166 0.000 0.876 188 I N 0.697 121.355 120.570 0.146 0.000 2.400 188 I HA 0.011 4.180 4.170 -0.000 0.000 0.248 188 I C 1.681 177.842 176.117 0.073 0.000 1.109 188 I CA 0.967 62.328 61.300 0.101 0.000 1.425 188 I CB -0.544 37.505 38.000 0.082 0.000 1.094 188 I HN 0.425 nan 8.210 nan 0.000 0.425 189 G N -0.053 108.785 108.800 0.064 0.000 2.543 189 G HA2 0.068 4.028 3.960 -0.000 0.000 0.290 189 G HA3 0.068 4.028 3.960 -0.000 0.000 0.290 189 G C -0.058 174.867 174.900 0.042 0.000 1.310 189 G CA -0.218 44.909 45.100 0.045 0.000 1.025 189 G HN 0.098 nan 8.290 nan 0.000 0.502 190 D N -0.554 119.864 120.400 0.030 0.000 2.360 190 D HA 0.114 4.754 4.640 -0.000 0.000 0.210 190 D C 1.598 177.909 176.300 0.019 0.000 1.047 190 D CA 0.201 54.217 54.000 0.026 0.000 0.854 190 D CB 0.225 41.037 40.800 0.020 0.000 0.936 190 D HN 0.401 nan 8.370 nan 0.000 0.514 191 G N 2.226 111.033 108.800 0.012 0.000 2.636 191 G HA2 0.291 4.251 3.960 -0.000 0.000 0.246 191 G HA3 0.291 4.251 3.960 -0.000 0.000 0.246 191 G C -2.048 172.852 174.900 -0.001 0.000 1.216 191 G CA -0.668 44.433 45.100 0.001 0.000 0.854 191 G HN -0.030 nan 8.290 nan 0.000 0.572 192 P HA 0.334 nan 4.420 nan 0.000 0.275 192 P C -0.171 177.111 177.300 -0.030 0.000 1.228 192 P CA -0.197 62.897 63.100 -0.010 0.000 0.786 192 P CB 1.417 33.107 31.700 -0.016 0.000 0.927 193 V N -0.076 119.827 119.914 -0.019 0.000 3.126 193 V HA 0.552 4.671 4.120 -0.000 0.000 0.314 193 V C -0.423 175.661 176.094 -0.017 0.000 1.138 193 V CA -1.311 60.953 62.300 -0.059 0.000 1.034 193 V CB 1.694 33.480 31.823 -0.061 0.000 1.075 193 V HN 0.279 nan 8.190 nan 0.000 0.442 194 L N 2.478 123.676 121.223 -0.041 0.000 2.260 194 L HA 0.492 4.832 4.340 -0.000 0.000 0.289 194 L C -0.528 176.390 176.870 0.081 0.000 1.057 194 L CA -0.280 54.543 54.840 -0.029 0.000 0.811 194 L CB 1.050 43.040 42.059 -0.115 0.000 1.184 194 L HN 0.490 nan 8.230 nan 0.000 0.429 195 L N 6.243 127.501 121.223 0.058 0.000 2.264 195 L HA 0.467 4.807 4.340 -0.000 0.000 0.289 195 L C -1.907 175.008 176.870 0.075 0.000 1.044 195 L CA -1.728 53.154 54.840 0.071 0.000 0.807 195 L CB 1.197 43.284 42.059 0.048 0.000 1.192 195 L HN 0.402 nan 8.230 nan 0.000 0.425 196 P HA 0.250 nan 4.420 nan 0.000 0.281 196 P C -1.098 176.402 177.300 0.332 0.000 1.264 196 P CA -0.655 62.624 63.100 0.299 0.000 0.824 196 P CB 1.249 33.184 31.700 0.392 0.000 1.092 197 D N 0.535 121.223 120.400 0.481 0.000 2.360 197 D HA 0.110 4.750 4.640 -0.000 0.000 0.242 197 D C 0.297 176.777 176.300 0.299 0.000 1.184 197 D CA 0.133 54.315 54.000 0.303 0.000 0.930 197 D CB 0.052 41.042 40.800 0.317 0.000 1.161 197 D HN 0.240 nan 8.370 nan 0.000 0.447 198 N N 1.826 120.663 118.700 0.229 0.000 2.356 198 N HA 0.027 4.767 4.740 -0.000 0.000 0.252 198 N C 0.191 175.876 175.510 0.293 0.000 1.241 198 N CA 0.614 53.797 53.050 0.222 0.000 0.861 198 N CB 0.151 38.737 38.487 0.166 0.000 1.075 198 N HN 0.495 nan 8.380 nan 0.000 0.461 199 H N -0.831 118.314 119.070 0.124 0.000 2.883 199 H HA 0.377 4.933 4.556 -0.000 0.000 0.277 199 H C -1.331 174.067 175.328 0.117 0.000 1.451 199 H CA -0.868 55.225 56.048 0.075 0.000 1.157 199 H CB 0.638 30.353 29.762 -0.079 0.000 1.851 199 H HN 0.532 nan 8.280 nan 0.000 0.566 200 Y N -0.330 119.874 120.300 -0.161 0.000 2.609 200 Y HA 0.719 5.268 4.550 -0.000 0.000 0.342 200 Y C -1.661 174.100 175.900 -0.231 0.000 1.058 200 Y CA -1.466 56.408 58.100 -0.377 0.000 1.055 200 Y CB 1.657 39.683 38.460 -0.724 0.000 1.292 200 Y HN 0.498 nan 8.280 nan 0.000 0.476 201 L N 2.672 123.805 121.223 -0.150 0.000 2.313 201 L HA 0.514 4.854 4.340 -0.000 0.000 0.283 201 L C -0.111 176.727 176.870 -0.054 0.000 1.013 201 L CA -0.985 53.760 54.840 -0.159 0.000 0.816 201 L CB 1.954 43.935 42.059 -0.130 0.000 1.236 201 L HN 0.806 nan 8.230 nan 0.000 0.419 202 S N 2.114 117.793 115.700 -0.035 0.000 2.475 202 S HA 0.545 5.014 4.470 -0.000 0.000 0.281 202 S C -0.090 174.513 174.600 0.006 0.000 1.198 202 S CA -0.447 57.774 58.200 0.035 0.000 1.063 202 S CB 0.522 63.757 63.200 0.057 0.000 0.972 202 S HN 0.682 nan 8.310 nan 0.000 0.486 203 T N 2.964 117.529 114.554 0.018 0.000 2.824 203 T HA 0.611 4.961 4.350 -0.000 0.000 0.282 203 T C -0.955 173.801 174.700 0.094 0.000 0.993 203 T CA -0.872 61.253 62.100 0.041 0.000 0.967 203 T CB 1.369 70.234 68.868 -0.006 0.000 0.960 203 T HN 0.665 nan 8.240 nan 0.000 0.441 204 Q N 1.477 121.353 119.800 0.126 0.000 2.347 204 Q HA 0.679 5.018 4.340 -0.000 0.000 0.271 204 Q C -1.244 174.837 176.000 0.136 0.000 1.064 204 Q CA -1.002 54.889 55.803 0.147 0.000 0.800 204 Q CB 2.713 31.546 28.738 0.158 0.000 1.304 204 Q HN 0.781 nan 8.270 nan 0.000 0.438 205 S N 0.867 116.637 115.700 0.116 0.000 2.571 205 S HA 0.766 5.236 4.470 -0.000 0.000 0.284 205 S C -1.328 173.292 174.600 0.033 0.000 1.128 205 S CA -0.773 57.432 58.200 0.008 0.000 0.970 205 S CB 1.787 64.866 63.200 -0.203 0.000 1.039 205 S HN 0.651 nan 8.310 nan 0.000 0.485 206 A N 3.545 126.362 122.820 -0.004 0.000 2.304 206 A HA 0.776 5.095 4.320 -0.000 0.000 0.314 206 A C -0.777 176.777 177.584 -0.050 0.000 1.187 206 A CA -0.635 51.403 52.037 0.002 0.000 0.810 206 A CB 0.438 19.454 19.000 0.028 0.000 1.183 206 A HN 0.793 nan 8.150 nan 0.000 0.487 207 L N 2.576 123.742 121.223 -0.096 0.000 2.317 207 L HA 0.734 5.074 4.340 -0.000 0.000 0.281 207 L C 0.460 177.302 176.870 -0.047 0.000 1.024 207 L CA -0.372 54.347 54.840 -0.201 0.000 0.810 207 L CB 1.751 43.447 42.059 -0.604 0.000 1.240 207 L HN 0.920 nan 8.230 nan 0.000 0.427 208 S N 1.634 117.391 115.700 0.094 0.000 2.752 208 S HA 0.684 5.153 4.470 -0.000 0.000 0.284 208 S C -1.285 173.428 174.600 0.187 0.000 1.189 208 S CA -1.147 57.176 58.200 0.205 0.000 0.835 208 S CB 2.567 65.823 63.200 0.093 0.000 1.192 208 S HN 0.364 nan 8.310 nan 0.000 0.506 209 K N 0.879 121.349 120.400 0.117 0.000 2.328 209 K HA 0.501 4.821 4.320 -0.000 0.000 0.246 209 K C -1.589 175.134 176.600 0.205 0.000 0.955 209 K CA -0.555 55.801 56.287 0.116 0.000 0.817 209 K CB 1.695 34.201 32.500 0.011 0.000 1.208 209 K HN 0.784 nan 8.250 nan 0.000 0.432 210 D N 3.228 123.859 120.400 0.385 0.000 2.316 210 D HA 0.134 4.774 4.640 -0.000 0.000 0.245 210 D C -1.478 174.827 176.300 0.007 0.000 1.171 210 D CA -2.003 52.034 54.000 0.061 0.000 0.856 210 D CB 1.211 41.930 40.800 -0.136 0.000 1.090 210 D HN 0.092 nan 8.370 nan 0.000 0.476 211 P HA -0.040 nan 4.420 nan 0.000 0.226 211 P C 0.041 177.321 177.300 -0.033 0.000 1.153 211 P CA 0.766 63.864 63.100 -0.004 0.000 0.777 211 P CB 0.317 32.016 31.700 -0.002 0.000 0.794 212 N N -0.813 117.849 118.700 -0.063 0.000 2.236 212 N HA 0.028 4.767 4.740 -0.000 0.000 0.196 212 N C 0.249 175.687 175.510 -0.120 0.000 1.114 212 N CA -0.156 52.849 53.050 -0.075 0.000 0.859 212 N CB 0.042 38.490 38.487 -0.065 0.000 0.982 212 N HN 0.032 nan 8.380 nan 0.000 0.493 213 E N 1.534 121.610 120.200 -0.206 0.000 2.223 213 E HA 0.123 4.472 4.350 -0.000 0.000 0.282 213 E C 0.332 176.808 176.600 -0.205 0.000 1.046 213 E CA 0.122 56.332 56.400 -0.317 0.000 0.857 213 E CB 0.673 29.921 29.700 -0.753 0.000 1.055 213 E HN 0.046 nan 8.360 nan 0.000 0.409 214 K N 3.124 123.455 120.400 -0.115 0.000 2.262 214 K HA 0.105 4.425 4.320 -0.000 0.000 0.200 214 K C 0.312 176.915 176.600 0.006 0.000 1.049 214 K CA 0.307 56.570 56.287 -0.040 0.000 0.979 214 K CB 0.211 32.694 32.500 -0.028 0.000 0.773 214 K HN 0.306 nan 8.250 nan 0.000 0.474 215 R N 1.590 122.090 120.500 0.000 0.000 2.707 215 R HA 0.029 4.369 4.340 -0.000 0.000 0.270 215 R C -0.160 176.261 176.300 0.202 0.000 1.083 215 R CA -0.339 55.808 56.100 0.079 0.000 1.182 215 R CB 0.231 30.575 30.300 0.073 0.000 1.084 215 R HN -0.048 nan 8.270 nan 0.000 0.528 216 D N 1.744 122.292 120.400 0.246 0.000 2.417 216 D HA 0.009 4.649 4.640 -0.000 0.000 0.250 216 D C -0.550 176.050 176.300 0.500 0.000 1.166 216 D CA 0.631 54.852 54.000 0.368 0.000 0.881 216 D CB 0.315 41.314 40.800 0.331 0.000 1.164 216 D HN 0.546 nan 8.370 nan 0.000 0.467 217 H N 1.610 120.722 119.070 0.070 0.000 2.948 217 H HA 0.502 5.058 4.556 -0.000 0.000 0.315 217 H C -1.681 173.042 175.328 -1.007 0.000 1.360 217 H CA -1.136 54.690 56.048 -0.370 0.000 1.125 217 H CB 0.762 30.417 29.762 -0.178 0.000 1.844 217 H HN 0.430 nan 8.280 nan 0.000 0.529 218 M N 2.141 121.092 119.600 -1.082 0.000 2.324 218 M HA 0.452 4.932 4.480 -0.000 0.000 0.288 218 M C -2.012 174.200 176.300 -0.148 0.000 1.097 218 M CA -0.784 54.099 55.300 -0.695 0.000 0.928 218 M CB 2.096 34.253 32.600 -0.739 0.000 1.648 218 M HN 0.385 nan 8.290 nan 0.000 0.460 219 V N 5.160 125.048 119.914 -0.044 0.000 2.394 219 V HA 0.580 4.700 4.120 -0.000 0.000 0.282 219 V C -0.868 175.233 176.094 0.010 0.000 1.031 219 V CA -0.698 61.600 62.300 -0.004 0.000 0.881 219 V CB 1.441 33.274 31.823 0.017 0.000 0.982 219 V HN 0.765 nan 8.190 nan 0.000 0.451 220 L N 6.113 127.344 121.223 0.014 0.000 2.385 220 L HA 0.743 5.082 4.340 -0.000 0.000 0.273 220 L C -1.286 175.554 176.870 -0.049 0.000 0.990 220 L CA -0.403 54.449 54.840 0.021 0.000 0.821 220 L CB 1.712 43.877 42.059 0.177 0.000 1.279 220 L HN 0.555 nan 8.230 nan 0.000 0.412 221 L N 3.824 125.002 121.223 -0.076 0.000 2.362 221 L HA 0.707 5.047 4.340 -0.000 0.000 0.275 221 L C -0.803 175.978 176.870 -0.148 0.000 0.998 221 L CA -0.027 54.727 54.840 -0.142 0.000 0.820 221 L CB 1.921 43.896 42.059 -0.140 0.000 1.270 221 L HN 0.689 nan 8.230 nan 0.000 0.415 222 E N 3.860 123.929 120.200 -0.218 0.000 2.288 222 E HA 0.637 4.986 4.350 -0.000 0.000 0.268 222 E C -1.598 174.836 176.600 -0.276 0.000 0.885 222 E CA -0.431 55.879 56.400 -0.151 0.000 0.767 222 E CB 2.445 32.100 29.700 -0.075 0.000 1.220 222 E HN 0.398 nan 8.360 nan 0.000 0.427 223 F N 0.429 120.385 119.950 0.010 0.000 2.507 223 F HA 0.673 5.200 4.527 -0.000 0.000 0.325 223 F C -0.345 175.460 175.800 0.008 0.000 1.116 223 F CA -0.841 57.172 58.000 0.022 0.000 0.930 223 F CB 2.160 41.174 39.000 0.023 0.000 1.146 223 F HN 0.252 nan 8.300 nan 0.000 0.447 224 V N 2.222 122.258 119.914 0.203 0.000 2.623 224 V HA 0.614 4.733 4.120 -0.000 0.000 0.304 224 V C -0.707 175.412 176.094 0.041 0.000 1.054 224 V CA -0.642 61.706 62.300 0.080 0.000 0.882 224 V CB 2.078 33.916 31.823 0.025 0.000 1.002 224 V HN 0.780 nan 8.190 nan 0.000 0.424 225 T N 3.472 118.006 114.554 -0.034 0.000 2.881 225 T HA 0.709 5.058 4.350 -0.000 0.000 0.290 225 T C 0.047 174.596 174.700 -0.251 0.000 1.000 225 T CA -0.281 61.752 62.100 -0.111 0.000 0.978 225 T CB 1.817 70.643 68.868 -0.071 0.000 0.997 225 T HN 0.995 nan 8.240 nan 0.000 0.443 226 A N 2.345 124.905 122.820 -0.434 0.000 2.371 226 A HA 0.862 5.182 4.320 -0.000 0.000 0.257 226 A C 0.295 177.576 177.584 -0.505 0.000 1.089 226 A CA -0.264 51.410 52.037 -0.606 0.000 0.794 226 A CB 0.079 18.323 19.000 -1.260 0.000 1.029 226 A HN 1.247 nan 8.150 nan 0.000 0.488 227 A N -0.160 122.289 122.820 -0.618 0.000 2.599 227 A HA 0.791 5.110 4.320 -0.000 0.000 0.290 227 A C 0.514 177.722 177.584 -0.626 0.000 1.101 227 A CA 0.025 51.696 52.037 -0.610 0.000 0.674 227 A CB 0.453 19.053 19.000 -0.667 0.000 1.277 227 A HN 2.627 nan 8.150 nan 0.000 0.419 228 G N -1.116 107.531 108.800 -0.255 0.000 2.201 228 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.212 228 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.212 228 G C -0.098 174.846 174.900 0.073 0.000 0.994 228 G CA 0.159 45.269 45.100 0.016 0.000 0.644 228 G HN 0.987 nan 8.290 nan 0.000 0.508 229 I N 1.720 122.290 120.570 -0.000 0.000 2.433 229 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 229 I C 1.122 177.301 176.117 0.102 0.000 1.001 229 I CA 0.039 61.342 61.300 0.005 0.000 1.119 229 I CB 2.199 40.019 38.000 -0.300 0.000 1.289 229 I HN 0.189 nan 8.210 nan 0.000 0.438 230 T N -0.054 114.581 114.554 0.135 0.000 3.144 230 T HA 0.178 4.528 4.350 -0.000 0.000 0.290 230 T C 0.380 175.141 174.700 0.101 0.000 0.966 230 T CA -0.323 61.833 62.100 0.094 0.000 0.907 230 T CB -0.308 68.582 68.868 0.037 0.000 1.152 230 T HN 0.609 nan 8.240 nan 0.000 0.532 231 H N 0.000 119.109 119.070 0.064 0.000 2.539 231 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 231 H CA 0.000 56.087 56.048 0.065 0.000 1.023 231 H CB 0.000 29.795 29.762 0.055 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496