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 3ai3_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDMGISGKVA VITGSSSGIG LAIAEGFAKE GAHIVLVARQ VDRLHEAARS DATA SEQUENCE LKEKFGVRVL EVAVDVATPE GVDAVVESVR SSFGGADILV NNAGTGSNET DATA SEQUENCE IMEAADEKWQ FYWELLVMAA VRLARGLVPG MRARGGGAII HNASICAVQP DATA SEQUENCE LWYEPIYNVT KAALMMFSKT LATEVIKDNI RVNCINPGLI LTPDWIKTAK DATA SEQUENCE ELTKDNGGDW KGYLQSVADE HAPIKRFASP EELANFFVFL CSERATYSVG DATA SEQUENCE SAYFVDGGML KTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 D N 4.594 125.005 120.400 0.019 0.000 2.417 2 D HA 0.199 4.839 4.640 -0.000 0.000 0.250 2 D C 0.700 177.008 176.300 0.013 0.000 1.166 2 D CA 0.067 54.075 54.000 0.013 0.000 0.881 2 D CB 0.945 41.749 40.800 0.006 0.000 1.164 2 D HN 0.640 nan 8.370 nan 0.000 0.467 3 M N 2.350 121.957 119.600 0.010 0.000 2.476 3 M HA 0.160 4.640 4.480 -0.000 0.000 0.262 3 M C 1.459 177.750 176.300 -0.015 0.000 1.111 3 M CA 0.700 56.002 55.300 0.002 0.000 1.127 3 M CB -0.885 31.726 32.600 0.019 0.000 1.376 3 M HN 0.710 nan 8.290 nan 0.000 0.465 4 G N 2.600 111.393 108.800 -0.012 0.000 2.273 4 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.280 4 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.280 4 G C 0.592 175.475 174.900 -0.028 0.000 1.047 4 G CA 0.658 45.746 45.100 -0.020 0.000 0.869 4 G HN 0.666 nan 8.290 nan 0.000 0.502 5 I N -2.651 117.906 120.570 -0.023 0.000 4.009 5 I HA 0.534 4.704 4.170 -0.000 0.000 0.331 5 I C 0.869 176.941 176.117 -0.074 0.000 1.462 5 I CA 0.062 61.337 61.300 -0.041 0.000 1.117 5 I CB 0.666 38.664 38.000 -0.003 0.000 1.091 5 I HN 0.139 nan 8.210 nan 0.000 0.410 6 S N 1.828 117.490 115.700 -0.064 0.000 2.546 6 S HA 0.358 4.828 4.470 -0.000 0.000 0.290 6 S C 1.513 176.034 174.600 -0.132 0.000 1.290 6 S CA 1.149 59.293 58.200 -0.094 0.000 1.069 6 S CB 0.103 63.272 63.200 -0.051 0.000 0.846 6 S HN 1.013 nan 8.310 nan 0.000 0.495 7 G N 3.959 112.604 108.800 -0.259 0.000 2.184 7 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.264 7 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.264 7 G C 0.131 174.917 174.900 -0.189 0.000 0.975 7 G CA 0.341 45.282 45.100 -0.266 0.000 0.642 7 G HN 0.657 nan 8.290 nan 0.000 0.536 8 K N 0.093 120.369 120.400 -0.207 0.000 2.168 8 K HA 0.548 4.868 4.320 -0.000 0.000 0.258 8 K C 0.366 176.817 176.600 -0.249 0.000 1.010 8 K CA -0.435 55.745 56.287 -0.180 0.000 0.929 8 K CB 1.682 34.074 32.500 -0.179 0.000 0.998 8 K HN 0.127 nan 8.250 nan 0.000 0.479 9 V N 1.617 121.370 119.914 -0.268 0.000 2.347 9 V HA 0.375 4.495 4.120 -0.000 0.000 0.280 9 V C -0.165 175.696 176.094 -0.389 0.000 1.021 9 V CA -0.882 61.169 62.300 -0.414 0.000 0.847 9 V CB 1.104 32.613 31.823 -0.523 0.000 0.990 9 V HN 0.783 nan 8.190 nan 0.000 0.444 10 A N 5.240 127.812 122.820 -0.414 0.000 2.304 10 A HA 0.791 5.111 4.320 -0.000 0.000 0.314 10 A C -0.676 176.737 177.584 -0.285 0.000 1.187 10 A CA -0.505 51.262 52.037 -0.451 0.000 0.810 10 A CB 1.334 19.861 19.000 -0.788 0.000 1.183 10 A HN 0.611 nan 8.150 nan 0.000 0.487 11 V N 3.953 123.740 119.914 -0.211 0.000 2.383 11 V HA 0.364 4.484 4.120 -0.000 0.000 0.275 11 V C -0.579 175.471 176.094 -0.073 0.000 1.036 11 V CA -0.010 62.224 62.300 -0.109 0.000 0.889 11 V CB 0.759 32.536 31.823 -0.076 0.000 0.985 11 V HN 0.684 nan 8.190 nan 0.000 0.459 12 I N 4.532 125.084 120.570 -0.030 0.000 2.410 12 I HA 0.363 4.533 4.170 -0.000 0.000 0.286 12 I C 0.606 176.721 176.117 -0.004 0.000 1.009 12 I CA -0.196 61.104 61.300 0.000 0.000 1.111 12 I CB 2.036 40.056 38.000 0.033 0.000 1.262 12 I HN 0.694 nan 8.210 nan 0.000 0.443 13 T N 1.951 116.500 114.554 -0.008 0.000 2.910 13 T HA 0.533 4.883 4.350 -0.000 0.000 0.293 13 T C 0.916 175.610 174.700 -0.009 0.000 1.015 13 T CA -0.054 62.040 62.100 -0.009 0.000 1.094 13 T CB 1.268 70.128 68.868 -0.014 0.000 0.968 13 T HN 1.243 nan 8.240 nan 0.000 0.521 14 G N 1.992 110.788 108.800 -0.007 0.000 2.351 14 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.297 14 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.297 14 G C 0.327 175.226 174.900 -0.002 0.000 1.054 14 G CA 0.106 45.204 45.100 -0.003 0.000 1.123 14 G HN 1.687 nan 8.290 nan 0.000 0.512 15 S N -1.356 114.347 115.700 0.005 0.000 2.664 15 S HA 0.437 4.907 4.470 -0.000 0.000 0.245 15 S C 1.615 176.228 174.600 0.021 0.000 1.019 15 S CA 0.715 58.920 58.200 0.007 0.000 0.996 15 S CB 0.718 63.925 63.200 0.012 0.000 0.878 15 S HN 1.399 nan 8.310 nan 0.000 0.493 16 S N 1.003 116.717 115.700 0.023 0.000 2.548 16 S HA 0.333 4.803 4.470 -0.000 0.000 0.215 16 S C 0.687 175.304 174.600 0.028 0.000 0.976 16 S CA 0.280 58.498 58.200 0.031 0.000 0.908 16 S CB -0.255 62.964 63.200 0.031 0.000 0.781 16 S HN 0.809 nan 8.310 nan 0.000 0.519 17 S N -1.422 114.292 115.700 0.023 0.000 2.636 17 S HA 0.730 5.200 4.470 -0.000 0.000 0.268 17 S C 0.507 175.122 174.600 0.025 0.000 1.159 17 S CA -0.368 57.847 58.200 0.026 0.000 0.815 17 S CB 0.645 63.859 63.200 0.023 0.000 1.130 17 S HN 1.529 nan 8.310 nan 0.000 0.471 18 G N 1.210 110.032 108.800 0.036 0.000 2.596 18 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.295 18 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.295 18 G C 0.682 175.600 174.900 0.030 0.000 1.240 18 G CA 0.476 45.606 45.100 0.049 0.000 0.985 18 G HN 1.260 nan 8.290 nan 0.000 0.555 19 I N 1.641 122.227 120.570 0.026 0.000 2.226 19 I HA -0.060 4.110 4.170 -0.000 0.000 0.245 19 I C 3.100 179.153 176.117 -0.106 0.000 1.100 19 I CA 1.980 63.262 61.300 -0.030 0.000 1.374 19 I CB -0.702 37.283 38.000 -0.024 0.000 1.057 19 I HN 0.643 nan 8.210 nan 0.000 0.413 20 G N 0.829 109.580 108.800 -0.082 0.000 2.418 20 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 20 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 20 G C 1.628 176.495 174.900 -0.055 0.000 1.158 20 G CA 0.534 45.578 45.100 -0.094 0.000 0.771 20 G HN 0.235 nan 8.290 nan 0.000 0.545 21 L N 1.438 122.649 121.223 -0.020 0.000 2.046 21 L HA 0.154 4.494 4.340 -0.000 0.000 0.208 21 L C 3.049 179.916 176.870 -0.005 0.000 1.077 21 L CA 2.095 56.938 54.840 0.006 0.000 0.747 21 L CB -0.837 41.238 42.059 0.027 0.000 0.896 21 L HN 0.236 nan 8.230 nan 0.000 0.432 22 A N -0.473 122.334 122.820 -0.022 0.000 1.933 22 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 22 A C 2.280 179.806 177.584 -0.096 0.000 1.175 22 A CA 2.022 54.039 52.037 -0.032 0.000 0.628 22 A CB -0.817 18.173 19.000 -0.016 0.000 0.814 22 A HN 0.511 nan 8.150 nan 0.000 0.444 23 I N -0.326 120.153 120.570 -0.152 0.000 2.202 23 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 23 I C 2.988 179.031 176.117 -0.122 0.000 1.091 23 I CA 0.994 62.157 61.300 -0.230 0.000 1.368 23 I CB -0.349 37.460 38.000 -0.319 0.000 1.058 23 I HN 0.353 nan 8.210 nan 0.000 0.410 24 A N 0.605 123.421 122.820 -0.007 0.000 1.908 24 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 24 A C 2.195 179.749 177.584 -0.049 0.000 1.181 24 A CA 1.956 54.029 52.037 0.060 0.000 0.627 24 A CB -0.659 18.370 19.000 0.049 0.000 0.818 24 A HN 0.479 nan 8.150 nan 0.000 0.445 25 E N -0.809 119.330 120.200 -0.101 0.000 2.110 25 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 25 E C 2.145 178.488 176.600 -0.428 0.000 0.988 25 E CA 0.718 56.965 56.400 -0.256 0.000 0.804 25 E CB -0.374 29.325 29.700 -0.001 0.000 0.745 25 E HN 0.618 nan 8.360 nan 0.000 0.458 26 G N 0.651 109.286 108.800 -0.274 0.000 2.418 26 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 26 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 26 G C 1.198 175.909 174.900 -0.314 0.000 1.158 26 G CA 0.432 45.351 45.100 -0.302 0.000 0.771 26 G HN 0.111 nan 8.290 nan 0.000 0.545 27 F N 1.728 121.572 119.950 -0.177 0.000 2.186 27 F HA 0.139 4.666 4.527 -0.000 0.000 0.299 27 F C 2.986 178.644 175.800 -0.237 0.000 1.090 27 F CA 0.578 58.480 58.000 -0.163 0.000 1.307 27 F CB -0.546 38.379 39.000 -0.125 0.000 1.019 27 F HN 0.240 nan 8.300 nan 0.000 0.489 28 A N -0.235 122.479 122.820 -0.176 0.000 1.902 28 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 28 A C 2.289 179.610 177.584 -0.438 0.000 1.181 28 A CA 1.675 53.511 52.037 -0.335 0.000 0.623 28 A CB -0.753 17.924 19.000 -0.537 0.000 0.818 28 A HN 0.303 nan 8.150 nan 0.000 0.443 29 K N -0.482 119.512 120.400 -0.678 0.000 2.211 29 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 29 K C 0.861 177.414 176.600 -0.079 0.000 1.047 29 K CA 1.381 57.488 56.287 -0.299 0.000 0.935 29 K CB -0.013 32.358 32.500 -0.215 0.000 0.728 29 K HN 0.364 nan 8.250 nan 0.000 0.452 30 E N -0.766 119.384 120.200 -0.084 0.000 2.437 30 E HA 0.037 4.387 4.350 -0.000 0.000 0.189 30 E C 0.728 177.311 176.600 -0.028 0.000 1.054 30 E CA 0.559 56.945 56.400 -0.023 0.000 0.874 30 E CB 0.811 30.517 29.700 0.010 0.000 1.011 30 E HN 0.555 nan 8.360 nan 0.000 0.474 31 G N 1.101 109.874 108.800 -0.046 0.000 2.157 31 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 31 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 31 G C 0.506 175.290 174.900 -0.192 0.000 0.979 31 G CA 0.159 45.214 45.100 -0.075 0.000 0.650 31 G HN 0.479 nan 8.290 nan 0.000 0.529 32 A N 0.937 123.661 122.820 -0.160 0.000 2.388 32 A HA 0.628 4.948 4.320 -0.000 0.000 0.257 32 A C 0.565 177.999 177.584 -0.249 0.000 1.095 32 A CA -0.367 51.522 52.037 -0.247 0.000 0.791 32 A CB 0.203 19.111 19.000 -0.152 0.000 1.029 32 A HN 0.440 nan 8.150 nan 0.000 0.489 33 H N 1.320 120.317 119.070 -0.122 0.000 2.629 33 H HA 0.335 4.891 4.556 -0.000 0.000 0.357 33 H C -0.180 175.020 175.328 -0.214 0.000 1.121 33 H CA -0.080 55.890 56.048 -0.130 0.000 1.406 33 H CB 0.693 30.336 29.762 -0.199 0.000 1.456 33 H HN 0.360 nan 8.280 nan 0.000 0.579 34 I N 2.590 123.180 120.570 0.033 0.000 2.498 34 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 34 I C -0.131 176.008 176.117 0.036 0.000 1.032 34 I CA -0.736 60.559 61.300 -0.008 0.000 1.073 34 I CB 1.904 39.937 38.000 0.054 0.000 1.251 34 I HN 0.174 nan 8.210 nan 0.000 0.426 35 V N 6.687 126.595 119.914 -0.010 0.000 2.334 35 V HA 0.414 4.534 4.120 -0.000 0.000 0.281 35 V C 0.163 176.280 176.094 0.038 0.000 1.016 35 V CA -0.552 61.781 62.300 0.054 0.000 0.832 35 V CB 1.811 33.658 31.823 0.039 0.000 0.999 35 V HN 0.434 nan 8.190 nan 0.000 0.439 36 L N 5.642 126.901 121.223 0.060 0.000 2.289 36 L HA 0.676 5.016 4.340 -0.000 0.000 0.285 36 L C -0.698 176.197 176.870 0.041 0.000 1.049 36 L CA -0.536 54.333 54.840 0.048 0.000 0.804 36 L CB 1.870 43.965 42.059 0.060 0.000 1.195 36 L HN 0.374 nan 8.230 nan 0.000 0.428 37 V N 2.664 122.593 119.914 0.026 0.000 2.623 37 V HA 0.900 5.020 4.120 -0.000 0.000 0.304 37 V C -0.292 175.809 176.094 0.011 0.000 1.054 37 V CA -0.449 61.861 62.300 0.017 0.000 0.882 37 V CB 1.614 33.440 31.823 0.005 0.000 1.002 37 V HN 0.941 nan 8.190 nan 0.000 0.424 38 A N 4.205 127.031 122.820 0.010 0.000 2.566 38 A HA 0.706 5.026 4.320 -0.000 0.000 0.290 38 A C 0.118 177.703 177.584 0.003 0.000 1.071 38 A CA -0.624 51.416 52.037 0.005 0.000 0.658 38 A CB 1.295 20.303 19.000 0.014 0.000 1.285 38 A HN 0.646 nan 8.150 nan 0.000 0.427 39 R N -0.199 120.300 120.500 -0.001 0.000 2.066 39 R HA 0.064 4.404 4.340 -0.000 0.000 0.224 39 R C 0.584 176.885 176.300 0.001 0.000 1.122 39 R CA 0.680 56.778 56.100 -0.003 0.000 0.974 39 R CB 0.058 30.355 30.300 -0.005 0.000 0.871 39 R HN 0.642 nan 8.270 nan 0.000 0.435 40 Q N 1.794 121.597 119.800 0.005 0.000 2.307 40 Q HA 0.039 4.379 4.340 -0.000 0.000 0.261 40 Q C 0.990 176.997 176.000 0.012 0.000 1.051 40 Q CA 0.147 55.953 55.803 0.006 0.000 0.911 40 Q CB 1.619 30.361 28.738 0.007 0.000 1.227 40 Q HN 0.066 nan 8.270 nan 0.000 0.418 41 V N 4.380 124.294 119.914 0.001 0.000 2.343 41 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 41 V C 1.497 177.606 176.094 0.026 0.000 1.051 41 V CA 2.014 64.313 62.300 -0.002 0.000 1.036 41 V CB -0.176 31.622 31.823 -0.042 0.000 0.654 41 V HN 0.688 nan 8.190 nan 0.000 0.451 42 D N -0.267 120.147 120.400 0.023 0.000 2.097 42 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 42 D C 2.284 178.631 176.300 0.078 0.000 0.984 42 D CA 1.369 55.401 54.000 0.052 0.000 0.826 42 D CB -0.226 40.592 40.800 0.029 0.000 0.973 42 D HN 0.316 nan 8.370 nan 0.000 0.460 43 R N 0.237 120.768 120.500 0.051 0.000 2.091 43 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 43 R C 2.353 178.691 176.300 0.062 0.000 1.136 43 R CA 0.816 56.944 56.100 0.047 0.000 0.959 43 R CB -0.371 29.947 30.300 0.030 0.000 0.856 43 R HN 0.076 nan 8.270 nan 0.000 0.437 44 L N -0.064 121.201 121.223 0.070 0.000 2.017 44 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 44 L C 2.100 179.042 176.870 0.121 0.000 1.073 44 L CA 2.121 57.009 54.840 0.080 0.000 0.745 44 L CB -0.766 41.334 42.059 0.068 0.000 0.894 44 L HN 0.257 nan 8.230 nan 0.000 0.432 45 H N -0.217 118.863 119.070 0.018 0.000 2.319 45 H HA -0.218 4.338 4.556 -0.000 0.000 0.299 45 H C 2.242 177.583 175.328 0.022 0.000 1.092 45 H CA 2.230 58.289 56.048 0.019 0.000 1.302 45 H CB -0.007 29.763 29.762 0.012 0.000 1.373 45 H HN 0.570 nan 8.280 nan 0.000 0.497 46 E N -0.434 119.811 120.200 0.075 0.000 2.038 46 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 46 E C 2.317 178.918 176.600 0.002 0.000 1.000 46 E CA 1.116 57.521 56.400 0.009 0.000 0.803 46 E CB -0.264 29.459 29.700 0.037 0.000 0.750 46 E HN 0.542 nan 8.360 nan 0.000 0.448 47 A N 1.060 123.899 122.820 0.031 0.000 1.933 47 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 47 A C 2.374 179.984 177.584 0.043 0.000 1.175 47 A CA 1.909 53.971 52.037 0.041 0.000 0.628 47 A CB -0.792 18.239 19.000 0.051 0.000 0.814 47 A HN 0.436 nan 8.150 nan 0.000 0.444 48 A N -0.133 122.706 122.820 0.031 0.000 1.877 48 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 48 A C 2.238 179.825 177.584 0.005 0.000 1.186 48 A CA 1.847 53.904 52.037 0.033 0.000 0.620 48 A CB -0.531 18.489 19.000 0.033 0.000 0.822 48 A HN 0.587 nan 8.150 nan 0.000 0.443 49 R N -0.319 120.144 120.500 -0.062 0.000 2.080 49 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 49 R C 2.486 178.773 176.300 -0.023 0.000 1.137 49 R CA 2.066 58.122 56.100 -0.073 0.000 0.943 49 R CB -0.514 29.706 30.300 -0.135 0.000 0.846 49 R HN 0.477 nan 8.270 nan 0.000 0.431 50 S N 0.175 115.868 115.700 -0.010 0.000 2.365 50 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 50 S C 1.987 176.606 174.600 0.031 0.000 1.039 50 S CA 1.451 59.652 58.200 0.001 0.000 1.033 50 S CB -0.271 62.938 63.200 0.015 0.000 0.887 50 S HN 0.408 nan 8.310 nan 0.000 0.447 51 L N 0.752 122.036 121.223 0.101 0.000 2.017 51 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 51 L C 2.860 179.856 176.870 0.210 0.000 1.073 51 L CA 1.620 56.600 54.840 0.232 0.000 0.745 51 L CB -0.486 41.708 42.059 0.225 0.000 0.894 51 L HN 0.323 nan 8.230 nan 0.000 0.432 52 K N -0.106 120.368 120.400 0.125 0.000 2.009 52 K HA -0.267 4.053 4.320 -0.000 0.000 0.210 52 K C 2.040 178.674 176.600 0.057 0.000 1.049 52 K CA 1.842 58.190 56.287 0.101 0.000 0.929 52 K CB -0.116 32.420 32.500 0.059 0.000 0.714 52 K HN 0.265 nan 8.250 nan 0.000 0.440 53 E N 0.545 120.751 120.200 0.009 0.000 2.058 53 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 53 E C 1.964 178.511 176.600 -0.088 0.000 0.997 53 E CA 1.569 57.950 56.400 -0.033 0.000 0.801 53 E CB 0.114 29.787 29.700 -0.045 0.000 0.746 53 E HN 0.123 nan 8.360 nan 0.000 0.450 54 K N -1.094 119.199 120.400 -0.178 0.000 2.167 54 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 54 K C 0.944 177.200 176.600 -0.572 0.000 1.052 54 K CA 0.973 56.984 56.287 -0.460 0.000 0.956 54 K CB 0.175 32.232 32.500 -0.739 0.000 0.735 54 K HN 0.069 nan 8.250 nan 0.000 0.451 55 F N -0.732 119.236 119.950 0.029 0.000 2.746 55 F HA 0.334 4.861 4.527 -0.000 0.000 0.313 55 F C 1.007 176.832 175.800 0.041 0.000 1.095 55 F CA 0.088 58.108 58.000 0.034 0.000 1.224 55 F CB 1.033 40.056 39.000 0.039 0.000 1.060 55 F HN 0.122 nan 8.300 nan 0.000 0.584 56 G N 2.052 110.954 108.800 0.170 0.000 2.305 56 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.287 56 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.287 56 G C 0.054 175.056 174.900 0.170 0.000 1.036 56 G CA 0.411 45.591 45.100 0.133 0.000 0.887 56 G HN 0.498 nan 8.290 nan 0.000 0.505 57 V N -4.058 115.984 119.914 0.213 0.000 3.093 57 V HA 0.836 4.956 4.120 -0.000 0.000 0.320 57 V C 0.763 177.021 176.094 0.273 0.000 1.093 57 V CA -1.888 60.574 62.300 0.268 0.000 1.016 57 V CB 1.302 33.257 31.823 0.220 0.000 1.096 57 V HN 0.350 nan 8.190 nan 0.000 0.452 58 R N 0.674 121.398 120.500 0.374 0.000 2.491 58 R HA 0.637 4.977 4.340 -0.000 0.000 0.283 58 R C -1.127 175.334 176.300 0.267 0.000 1.072 58 R CA -0.267 55.966 56.100 0.221 0.000 1.048 58 R CB 1.203 31.544 30.300 0.069 0.000 0.983 58 R HN 0.641 nan 8.270 nan 0.000 0.450 59 V N 4.609 124.641 119.914 0.197 0.000 2.577 59 V HA 0.261 4.381 4.120 -0.000 0.000 0.303 59 V C -1.032 175.158 176.094 0.160 0.000 1.042 59 V CA -0.898 61.511 62.300 0.180 0.000 0.872 59 V CB 1.752 33.652 31.823 0.128 0.000 0.998 59 V HN 0.474 nan 8.190 nan 0.000 0.423 60 L N 4.545 125.888 121.223 0.201 0.000 2.313 60 L HA 0.665 5.005 4.340 -0.000 0.000 0.283 60 L C -0.121 176.819 176.870 0.117 0.000 1.013 60 L CA 0.089 55.022 54.840 0.155 0.000 0.816 60 L CB 1.619 43.825 42.059 0.245 0.000 1.236 60 L HN 0.712 nan 8.230 nan 0.000 0.419 61 E N 4.294 124.549 120.200 0.091 0.000 2.174 61 E HA 0.526 4.876 4.350 -0.000 0.000 0.282 61 E C -1.174 175.463 176.600 0.062 0.000 0.992 61 E CA -0.623 55.827 56.400 0.084 0.000 0.803 61 E CB 1.947 31.714 29.700 0.112 0.000 1.090 61 E HN 0.421 nan 8.360 nan 0.000 0.396 62 V N 2.340 122.284 119.914 0.050 0.000 2.357 62 V HA 0.428 4.548 4.120 -0.000 0.000 0.281 62 V C -0.257 175.849 176.094 0.021 0.000 1.015 62 V CA -0.891 61.427 62.300 0.031 0.000 0.827 62 V CB 1.357 33.197 31.823 0.028 0.000 1.018 62 V HN 0.776 nan 8.190 nan 0.000 0.432 63 A N 5.643 128.471 122.820 0.014 0.000 2.650 63 A HA 0.765 5.085 4.320 -0.000 0.000 0.320 63 A C -0.100 177.482 177.584 -0.005 0.000 1.466 63 A CA -0.259 51.781 52.037 0.006 0.000 1.099 63 A CB 0.113 19.113 19.000 0.001 0.000 1.136 63 A HN 1.343 nan 8.150 nan 0.000 0.532 64 V N -1.033 118.876 119.914 -0.008 0.000 3.206 64 V HA 0.636 4.756 4.120 -0.000 0.000 0.305 64 V C -1.117 174.961 176.094 -0.026 0.000 1.257 64 V CA -1.096 61.194 62.300 -0.017 0.000 1.057 64 V CB 2.027 33.839 31.823 -0.018 0.000 1.075 64 V HN 0.477 nan 8.190 nan 0.000 0.443 65 D N 1.270 121.648 120.400 -0.036 0.000 2.347 65 D HA 0.358 4.998 4.640 -0.000 0.000 0.235 65 D C 0.998 177.252 176.300 -0.076 0.000 1.149 65 D CA 0.192 54.158 54.000 -0.056 0.000 0.850 65 D CB 1.677 42.443 40.800 -0.055 0.000 1.061 65 D HN 0.886 nan 8.370 nan 0.000 0.487 66 V N 2.337 122.200 119.914 -0.086 0.000 3.510 66 V HA 0.149 4.269 4.120 -0.000 0.000 0.270 66 V C 1.688 177.699 176.094 -0.138 0.000 1.201 66 V CA 1.030 63.274 62.300 -0.094 0.000 1.166 66 V CB -0.637 31.139 31.823 -0.079 0.000 0.825 66 V HN 0.481 nan 8.190 nan 0.000 0.484 67 A N 1.188 123.902 122.820 -0.178 0.000 2.235 67 A HA 0.242 4.562 4.320 -0.000 0.000 0.208 67 A C 1.305 178.783 177.584 -0.177 0.000 1.172 67 A CA 1.006 52.901 52.037 -0.236 0.000 0.786 67 A CB -0.768 18.008 19.000 -0.374 0.000 0.804 67 A HN 0.805 nan 8.150 nan 0.000 0.479 68 T N -5.077 109.402 114.554 -0.125 0.000 2.885 68 T HA 0.539 4.889 4.350 -0.000 0.000 0.285 68 T C -2.189 172.467 174.700 -0.073 0.000 1.019 68 T CA -1.959 60.089 62.100 -0.086 0.000 1.010 68 T CB 2.100 70.931 68.868 -0.062 0.000 1.022 68 T HN -0.089 nan 8.240 nan 0.000 0.466 69 P HA -0.065 nan 4.420 nan 0.000 0.216 69 P C 1.094 178.372 177.300 -0.037 0.000 1.150 69 P CA 1.083 64.154 63.100 -0.048 0.000 0.837 69 P CB 0.146 31.826 31.700 -0.033 0.000 0.786 70 E N -0.370 119.811 120.200 -0.032 0.000 2.077 70 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 70 E C 2.343 178.927 176.600 -0.027 0.000 0.989 70 E CA 1.631 58.016 56.400 -0.024 0.000 0.800 70 E CB -1.387 28.300 29.700 -0.020 0.000 0.746 70 E HN 0.246 nan 8.360 nan 0.000 0.452 71 G N 0.376 109.155 108.800 -0.035 0.000 2.421 71 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 71 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 71 G C 1.753 176.633 174.900 -0.033 0.000 1.171 71 G CA 0.924 46.003 45.100 -0.035 0.000 0.775 71 G HN 0.180 nan 8.290 nan 0.000 0.543 72 V N 1.514 121.403 119.914 -0.042 0.000 2.287 72 V HA -0.170 3.949 4.120 -0.000 0.000 0.248 72 V C 2.578 178.658 176.094 -0.024 0.000 1.053 72 V CA 2.229 64.506 62.300 -0.038 0.000 1.027 72 V CB -0.451 31.341 31.823 -0.051 0.000 0.646 72 V HN 0.274 nan 8.190 nan 0.000 0.447 73 D N 0.342 120.729 120.400 -0.022 0.000 2.178 73 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 73 D C 2.174 178.468 176.300 -0.009 0.000 0.980 73 D CA 1.594 55.586 54.000 -0.014 0.000 0.842 73 D CB -0.292 40.500 40.800 -0.013 0.000 0.948 73 D HN 0.467 nan 8.370 nan 0.000 0.472 74 A N 0.434 123.248 122.820 -0.010 0.000 1.929 74 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 74 A C 2.504 180.089 177.584 0.001 0.000 1.176 74 A CA 0.882 52.915 52.037 -0.006 0.000 0.628 74 A CB -0.612 18.383 19.000 -0.009 0.000 0.816 74 A HN 0.129 nan 8.150 nan 0.000 0.444 75 V N -0.270 119.644 119.914 -0.000 0.000 2.255 75 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 75 V C 2.582 178.686 176.094 0.017 0.000 1.051 75 V CA 2.153 64.458 62.300 0.009 0.000 1.018 75 V CB -0.896 30.927 31.823 0.000 0.000 0.641 75 V HN 0.367 nan 8.190 nan 0.000 0.445 76 V N 0.083 120.002 119.914 0.009 0.000 2.332 76 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 76 V C 2.571 178.676 176.094 0.018 0.000 1.055 76 V CA 2.342 64.650 62.300 0.013 0.000 1.038 76 V CB -0.646 31.180 31.823 0.005 0.000 0.651 76 V HN 0.651 nan 8.190 nan 0.000 0.450 77 E N 0.223 120.429 120.200 0.011 0.000 2.072 77 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 77 E C 2.409 179.016 176.600 0.011 0.000 0.985 77 E CA 1.735 58.139 56.400 0.008 0.000 0.801 77 E CB -0.540 29.160 29.700 0.001 0.000 0.750 77 E HN 0.437 nan 8.360 nan 0.000 0.452 78 S N -1.096 114.614 115.700 0.016 0.000 2.368 78 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 78 S C 1.939 176.568 174.600 0.047 0.000 1.029 78 S CA 1.173 59.384 58.200 0.018 0.000 0.988 78 S CB -0.330 62.883 63.200 0.023 0.000 0.838 78 S HN 0.207 nan 8.310 nan 0.000 0.462 79 V N 1.822 121.787 119.914 0.085 0.000 2.343 79 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 79 V C 2.603 178.775 176.094 0.130 0.000 1.051 79 V CA 2.217 64.615 62.300 0.163 0.000 1.036 79 V CB -0.723 31.171 31.823 0.117 0.000 0.654 79 V HN 0.459 nan 8.190 nan 0.000 0.451 80 R N 0.225 120.764 120.500 0.065 0.000 2.073 80 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 80 R C 2.459 178.770 176.300 0.018 0.000 1.134 80 R CA 2.044 58.170 56.100 0.043 0.000 0.952 80 R CB -0.403 29.911 30.300 0.023 0.000 0.850 80 R HN 0.485 nan 8.270 nan 0.000 0.433 81 S N -0.497 115.198 115.700 -0.008 0.000 2.383 81 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 81 S C 1.905 176.444 174.600 -0.102 0.000 1.026 81 S CA 1.426 59.599 58.200 -0.044 0.000 0.981 81 S CB 0.035 63.207 63.200 -0.045 0.000 0.818 81 S HN 0.344 nan 8.310 nan 0.000 0.472 82 S N 0.021 115.624 115.700 -0.161 0.000 2.421 82 S HA 0.245 4.715 4.470 -0.000 0.000 0.224 82 S C 0.956 175.231 174.600 -0.541 0.000 1.035 82 S CA 0.612 58.560 58.200 -0.420 0.000 0.953 82 S CB -0.060 62.764 63.200 -0.626 0.000 0.810 82 S HN 0.487 nan 8.310 nan 0.000 0.497 83 F N -0.221 119.711 119.950 -0.030 0.000 2.789 83 F HA 0.389 4.916 4.527 -0.000 0.000 0.320 83 F C 1.868 177.657 175.800 -0.018 0.000 1.079 83 F CA 0.304 58.287 58.000 -0.029 0.000 1.205 83 F CB 0.278 39.265 39.000 -0.022 0.000 1.046 83 F HN 0.292 nan 8.300 nan 0.000 0.586 84 G N 0.192 109.076 108.800 0.139 0.000 2.420 84 G HA2 0.033 3.993 3.960 -0.000 0.000 0.221 84 G HA3 0.033 3.993 3.960 -0.000 0.000 0.221 84 G C 0.616 175.563 174.900 0.078 0.000 1.117 84 G CA -0.027 45.123 45.100 0.083 0.000 0.657 84 G HN 0.970 nan 8.290 nan 0.000 0.512 85 G N -1.078 107.782 108.800 0.101 0.000 2.441 85 G HA2 0.769 4.729 3.960 -0.000 0.000 0.294 85 G HA3 0.769 4.729 3.960 -0.000 0.000 0.294 85 G C -0.881 174.030 174.900 0.018 0.000 1.393 85 G CA 0.849 45.979 45.100 0.050 0.000 0.796 85 G HN 1.803 nan 8.290 nan 0.000 0.494 86 A N -0.708 122.095 122.820 -0.028 0.000 2.325 86 A HA 0.739 5.059 4.320 -0.000 0.000 0.333 86 A C 0.169 177.696 177.584 -0.096 0.000 1.155 86 A CA -0.401 51.582 52.037 -0.091 0.000 0.814 86 A CB 1.217 20.165 19.000 -0.087 0.000 1.206 86 A HN 0.482 nan 8.150 nan 0.000 0.482 87 D N 0.452 120.767 120.400 -0.141 0.000 2.380 87 D HA 0.204 4.844 4.640 -0.000 0.000 0.212 87 D C -0.145 176.065 176.300 -0.150 0.000 1.021 87 D CA 1.163 55.086 54.000 -0.129 0.000 0.884 87 D CB 0.554 41.272 40.800 -0.137 0.000 1.001 87 D HN 0.489 nan 8.370 nan 0.000 0.506 88 I N 1.149 121.596 120.570 -0.205 0.000 2.569 88 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 88 I C -1.480 174.517 176.117 -0.200 0.000 1.088 88 I CA -0.958 60.203 61.300 -0.232 0.000 1.047 88 I CB 3.093 40.835 38.000 -0.430 0.000 1.237 88 I HN -0.243 nan 8.210 nan 0.000 0.421 89 L N 7.837 128.982 121.223 -0.131 0.000 2.381 89 L HA 0.692 5.031 4.340 -0.000 0.000 0.274 89 L C -1.396 175.441 176.870 -0.055 0.000 0.988 89 L CA -0.460 54.323 54.840 -0.095 0.000 0.824 89 L CB 1.905 43.922 42.059 -0.071 0.000 1.263 89 L HN 0.308 nan 8.230 nan 0.000 0.410 90 V N 5.076 124.983 119.914 -0.011 0.000 2.378 90 V HA 0.473 4.593 4.120 -0.000 0.000 0.288 90 V C -0.243 175.865 176.094 0.024 0.000 1.016 90 V CA -0.731 61.606 62.300 0.062 0.000 0.840 90 V CB 1.407 33.331 31.823 0.169 0.000 0.994 90 V HN 0.736 nan 8.190 nan 0.000 0.431 91 N N 4.794 123.503 118.700 0.015 0.000 2.415 91 N HA 0.182 4.922 4.740 -0.000 0.000 0.246 91 N C 0.548 176.106 175.510 0.079 0.000 1.078 91 N CA 0.032 53.110 53.050 0.046 0.000 0.942 91 N CB 1.122 39.676 38.487 0.111 0.000 1.140 91 N HN 0.789 nan 8.380 nan 0.000 0.501 92 N N 1.578 120.301 118.700 0.039 0.000 2.272 92 N HA -0.012 4.728 4.740 -0.000 0.000 0.228 92 N C -0.162 175.365 175.510 0.028 0.000 1.206 92 N CA -0.135 52.933 53.050 0.030 0.000 0.855 92 N CB 0.508 38.969 38.487 -0.043 0.000 1.248 92 N HN 0.365 nan 8.380 nan 0.000 0.476 93 A N 0.918 123.743 122.820 0.009 0.000 2.566 93 A HA 0.495 4.815 4.320 -0.000 0.000 0.245 93 A C 0.651 178.244 177.584 0.015 0.000 1.056 93 A CA 0.992 53.030 52.037 0.002 0.000 0.757 93 A CB -0.509 18.475 19.000 -0.027 0.000 0.979 93 A HN 0.516 nan 8.150 nan 0.000 0.508 94 G N -0.142 108.685 108.800 0.046 0.000 2.349 94 G HA2 0.615 4.575 3.960 -0.000 0.000 0.294 94 G HA3 0.615 4.575 3.960 -0.000 0.000 0.294 94 G C -0.838 174.151 174.900 0.149 0.000 1.380 94 G CA 0.315 45.474 45.100 0.097 0.000 0.811 94 G HN 1.357 nan 8.290 nan 0.000 0.519 95 T N -1.711 112.996 114.554 0.257 0.000 2.802 95 T HA 0.662 5.012 4.350 -0.000 0.000 0.311 95 T C 0.544 175.432 174.700 0.313 0.000 1.405 95 T CA 0.652 62.883 62.100 0.217 0.000 1.016 95 T CB 1.174 70.133 68.868 0.151 0.000 1.352 95 T HN 1.693 nan 8.240 nan 0.000 0.498 96 G N 1.431 110.214 108.800 -0.028 0.000 2.651 96 G HA2 0.523 4.483 3.960 -0.000 0.000 0.260 96 G HA3 0.523 4.483 3.960 -0.000 0.000 0.260 96 G C 0.224 175.050 174.900 -0.123 0.000 1.216 96 G CA 0.245 45.085 45.100 -0.434 0.000 0.913 96 G HN 1.125 nan 8.290 nan 0.000 0.535 97 S N -1.100 114.396 115.700 -0.339 0.000 2.801 97 S HA 0.717 5.187 4.470 -0.000 0.000 0.312 97 S C -0.528 173.943 174.600 -0.215 0.000 1.112 97 S CA -0.835 57.181 58.200 -0.307 0.000 0.943 97 S CB 2.241 65.018 63.200 -0.706 0.000 1.269 97 S HN 0.826 nan 8.310 nan 0.000 0.558 98 N N 1.071 119.650 118.700 -0.201 0.000 3.507 98 N HA 0.209 4.949 4.740 -0.000 0.000 0.212 98 N C -1.756 173.676 175.510 -0.130 0.000 1.340 98 N CA -0.118 52.855 53.050 -0.130 0.000 0.844 98 N CB 0.801 39.215 38.487 -0.123 0.000 1.647 98 N HN 0.925 nan 8.380 nan 0.000 0.694 99 E N 0.109 120.235 120.200 -0.124 0.000 2.427 99 E HA 0.348 4.698 4.350 -0.000 0.000 0.279 99 E C -1.291 175.294 176.600 -0.025 0.000 1.120 99 E CA -0.668 55.684 56.400 -0.081 0.000 0.869 99 E CB 0.305 29.923 29.700 -0.136 0.000 1.393 99 E HN 0.293 nan 8.360 nan 0.000 0.443 100 T N -1.736 112.835 114.554 0.028 0.000 2.925 100 T HA 0.556 4.906 4.350 -0.000 0.000 0.285 100 T C 1.550 176.309 174.700 0.098 0.000 1.021 100 T CA -0.741 61.406 62.100 0.079 0.000 1.042 100 T CB 0.762 69.695 68.868 0.107 0.000 1.037 100 T HN 0.477 nan 8.240 nan 0.000 0.481 101 I N 0.838 121.501 120.570 0.155 0.000 2.264 101 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 101 I C 2.398 178.642 176.117 0.211 0.000 1.111 101 I CA 1.162 62.622 61.300 0.267 0.000 1.382 101 I CB -0.271 37.892 38.000 0.272 0.000 1.060 101 I HN 0.579 nan 8.210 nan 0.000 0.418 102 M N -0.475 119.208 119.600 0.139 0.000 2.374 102 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 102 M C 1.817 178.178 176.300 0.100 0.000 1.067 102 M CA 1.495 56.858 55.300 0.105 0.000 1.103 102 M CB -0.765 31.883 32.600 0.081 0.000 1.402 102 M HN 0.189 nan 8.290 nan 0.000 0.444 103 E N -0.256 120.005 120.200 0.102 0.000 2.413 103 E HA 0.260 4.610 4.350 -0.000 0.000 0.203 103 E C 0.461 177.115 176.600 0.090 0.000 0.957 103 E CA 0.072 56.521 56.400 0.081 0.000 0.950 103 E CB 0.164 29.899 29.700 0.059 0.000 0.957 103 E HN 0.277 nan 8.360 nan 0.000 0.497 104 A N 1.569 124.460 122.820 0.118 0.000 2.445 104 A HA 0.476 4.796 4.320 -0.000 0.000 0.242 104 A C 0.386 178.085 177.584 0.192 0.000 1.075 104 A CA 0.338 52.436 52.037 0.103 0.000 0.777 104 A CB 0.287 19.285 19.000 -0.003 0.000 1.013 104 A HN 0.122 nan 8.150 nan 0.000 0.493 105 A N 1.672 124.577 122.820 0.142 0.000 2.340 105 A HA 0.439 4.759 4.320 -0.000 0.000 0.268 105 A C 0.777 178.537 177.584 0.293 0.000 1.100 105 A CA -0.205 51.932 52.037 0.167 0.000 0.803 105 A CB 0.090 19.149 19.000 0.098 0.000 1.043 105 A HN 0.841 nan 8.150 nan 0.000 0.488 106 D N 0.890 121.444 120.400 0.257 0.000 2.149 106 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 106 D C 1.812 178.286 176.300 0.291 0.000 1.001 106 D CA 1.995 56.161 54.000 0.277 0.000 0.849 106 D CB 0.000 40.873 40.800 0.121 0.000 0.939 106 D HN 0.756 nan 8.370 nan 0.000 0.449 107 E N 0.951 121.272 120.200 0.201 0.000 2.160 107 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 107 E C 1.886 178.626 176.600 0.234 0.000 0.991 107 E CA 0.768 57.282 56.400 0.190 0.000 0.810 107 E CB -0.362 29.414 29.700 0.127 0.000 0.742 107 E HN 0.332 nan 8.360 nan 0.000 0.466 108 K N 0.177 120.697 120.400 0.199 0.000 2.057 108 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 108 K C 1.909 178.683 176.600 0.291 0.000 1.050 108 K CA 1.144 57.535 56.287 0.174 0.000 0.935 108 K CB -0.189 32.318 32.500 0.012 0.000 0.715 108 K HN 0.096 nan 8.250 nan 0.000 0.439 109 W N 1.348 122.782 121.300 0.224 0.000 2.338 109 W HA -0.211 4.449 4.660 -0.000 0.000 0.304 109 W C 2.511 179.201 176.519 0.285 0.000 1.212 109 W CA 1.306 58.780 57.345 0.215 0.000 1.264 109 W CB -0.412 29.102 29.460 0.091 0.000 1.142 109 W HN 0.263 nan 8.180 nan 0.000 0.512 110 Q N -0.182 119.896 119.800 0.464 0.000 2.119 110 Q HA -0.209 4.131 4.340 -0.000 0.000 0.201 110 Q C 2.008 178.237 176.000 0.381 0.000 0.972 110 Q CA 1.831 57.862 55.803 0.380 0.000 0.847 110 Q CB -0.931 27.968 28.738 0.268 0.000 0.903 110 Q HN 0.387 nan 8.270 nan 0.000 0.433 111 F N -0.722 119.339 119.950 0.185 0.000 2.102 111 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 111 F C 1.341 177.119 175.800 -0.037 0.000 1.105 111 F CA 1.561 59.578 58.000 0.028 0.000 1.239 111 F CB -0.218 38.746 39.000 -0.060 0.000 0.991 111 F HN 0.144 nan 8.300 nan 0.000 0.474 112 Y N -0.796 119.710 120.300 0.344 0.000 2.314 112 Y HA -0.225 4.325 4.550 -0.000 0.000 0.293 112 Y C 2.442 178.435 175.900 0.155 0.000 1.129 112 Y CA 1.551 59.777 58.100 0.210 0.000 1.201 112 Y CB -0.912 37.673 38.460 0.210 0.000 0.999 112 Y HN 0.358 nan 8.280 nan 0.000 0.541 113 W N 1.612 123.017 121.300 0.175 0.000 2.355 113 W HA -0.205 4.455 4.660 -0.000 0.000 0.309 113 W C 1.442 177.944 176.519 -0.028 0.000 1.206 113 W CA 1.758 59.152 57.345 0.082 0.000 1.284 113 W CB 0.042 29.568 29.460 0.109 0.000 1.145 113 W HN 0.097 nan 8.180 nan 0.000 0.502 114 E N 0.787 120.957 120.200 -0.050 0.000 2.077 114 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 114 E C 2.057 178.458 176.600 -0.331 0.000 0.989 114 E CA 1.408 57.657 56.400 -0.253 0.000 0.800 114 E CB -0.935 28.669 29.700 -0.161 0.000 0.746 114 E HN 0.335 nan 8.360 nan 0.000 0.452 115 L N 0.416 121.428 121.223 -0.352 0.000 2.023 115 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 115 L C 2.182 178.917 176.870 -0.225 0.000 1.073 115 L CA 1.519 56.148 54.840 -0.351 0.000 0.745 115 L CB -0.375 41.395 42.059 -0.481 0.000 0.900 115 L HN 0.029 nan 8.230 nan 0.000 0.435 116 L N -2.292 118.833 121.223 -0.163 0.000 2.298 116 L HA 0.034 4.374 4.340 -0.000 0.000 0.209 116 L C 1.985 178.723 176.870 -0.220 0.000 1.084 116 L CA 0.184 54.954 54.840 -0.117 0.000 0.816 116 L CB -0.113 41.931 42.059 -0.024 0.000 0.967 116 L HN 0.070 nan 8.230 nan 0.000 0.460 117 V N -1.352 118.331 119.914 -0.385 0.000 2.599 117 V HA -0.024 4.096 4.120 -0.000 0.000 0.237 117 V C 2.250 177.877 176.094 -0.778 0.000 1.081 117 V CA 0.585 62.503 62.300 -0.636 0.000 1.107 117 V CB -0.067 31.204 31.823 -0.919 0.000 0.808 117 V HN 0.194 nan 8.190 nan 0.000 0.486 118 M N 0.583 119.681 119.600 -0.836 0.000 2.229 118 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 118 M C 2.367 178.412 176.300 -0.426 0.000 1.063 118 M CA 1.833 56.738 55.300 -0.657 0.000 1.114 118 M CB -1.561 30.696 32.600 -0.571 0.000 1.387 118 M HN 0.402 nan 8.290 nan 0.000 0.420 119 A N 0.476 123.089 122.820 -0.345 0.000 1.892 119 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 119 A C 2.451 179.920 177.584 -0.192 0.000 1.188 119 A CA 2.438 54.340 52.037 -0.225 0.000 0.631 119 A CB -0.950 17.945 19.000 -0.175 0.000 0.822 119 A HN 0.480 nan 8.150 nan 0.000 0.447 120 A N -0.821 121.856 122.820 -0.238 0.000 1.930 120 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 120 A C 2.232 179.671 177.584 -0.241 0.000 1.175 120 A CA 1.608 53.574 52.037 -0.118 0.000 0.627 120 A CB -0.880 18.107 19.000 -0.021 0.000 0.815 120 A HN 0.385 nan 8.150 nan 0.000 0.443 121 V N 0.058 119.582 119.914 -0.649 0.000 2.255 121 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 121 V C 2.674 178.681 176.094 -0.146 0.000 1.051 121 V CA 2.450 64.453 62.300 -0.494 0.000 1.018 121 V CB -0.804 30.689 31.823 -0.551 0.000 0.641 121 V HN 0.540 nan 8.190 nan 0.000 0.445 122 R N -0.603 119.797 120.500 -0.166 0.000 2.090 122 R HA -0.009 4.331 4.340 -0.000 0.000 0.228 122 R C 2.277 178.553 176.300 -0.039 0.000 1.110 122 R CA 1.151 57.198 56.100 -0.088 0.000 0.973 122 R CB -0.353 29.883 30.300 -0.106 0.000 0.869 122 R HN 0.402 nan 8.270 nan 0.000 0.440 123 L N 0.030 121.233 121.223 -0.034 0.000 2.093 123 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 123 L C 2.587 179.481 176.870 0.039 0.000 1.085 123 L CA 1.071 55.911 54.840 0.001 0.000 0.755 123 L CB -0.458 41.601 42.059 -0.000 0.000 0.904 123 L HN 0.253 nan 8.230 nan 0.000 0.435 124 A N -0.010 122.867 122.820 0.094 0.000 1.877 124 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 124 A C 2.389 180.023 177.584 0.083 0.000 1.186 124 A CA 1.369 53.486 52.037 0.133 0.000 0.620 124 A CB -0.468 18.702 19.000 0.284 0.000 0.822 124 A HN 0.277 nan 8.150 nan 0.000 0.443 125 R N -1.025 119.517 120.500 0.070 0.000 2.091 125 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 125 R C 2.341 178.656 176.300 0.025 0.000 1.136 125 R CA 1.385 57.511 56.100 0.043 0.000 0.959 125 R CB -0.626 29.690 30.300 0.026 0.000 0.856 125 R HN 0.557 nan 8.270 nan 0.000 0.437 126 G N 0.238 109.048 108.800 0.017 0.000 2.408 126 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 126 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 126 G C 1.362 176.269 174.900 0.011 0.000 1.156 126 G CA 0.180 45.286 45.100 0.009 0.000 0.793 126 G HN 0.144 nan 8.290 nan 0.000 0.535 127 L N 0.027 121.258 121.223 0.013 0.000 2.515 127 L HA 0.173 4.513 4.340 -0.000 0.000 0.223 127 L C 2.663 179.536 176.870 0.005 0.000 1.079 127 L CA -0.142 54.702 54.840 0.006 0.000 0.857 127 L CB 0.223 42.281 42.059 -0.002 0.000 1.050 127 L HN -0.001 nan 8.230 nan 0.000 0.476 128 V N 1.187 121.109 119.914 0.013 0.000 2.392 128 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 128 V C -0.292 175.804 176.094 0.005 0.000 1.059 128 V CA 2.067 64.373 62.300 0.009 0.000 1.051 128 V CB -1.255 30.580 31.823 0.020 0.000 0.658 128 V HN 0.325 nan 8.190 nan 0.000 0.455 129 P HA -0.083 nan 4.420 nan 0.000 0.217 129 P C 1.698 179.000 177.300 0.004 0.000 1.150 129 P CA 1.713 64.817 63.100 0.006 0.000 0.832 129 P CB -0.280 31.424 31.700 0.008 0.000 0.787 130 G N -0.865 107.938 108.800 0.004 0.000 2.408 130 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 130 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 130 G C 1.559 176.457 174.900 -0.002 0.000 1.150 130 G CA 0.602 45.704 45.100 0.005 0.000 0.776 130 G HN 0.195 nan 8.290 nan 0.000 0.542 131 M N -0.180 119.414 119.600 -0.009 0.000 2.099 131 M HA 0.021 4.501 4.480 -0.000 0.000 0.262 131 M C 2.629 178.920 176.300 -0.015 0.000 1.067 131 M CA 1.476 56.764 55.300 -0.019 0.000 1.124 131 M CB -0.102 32.483 32.600 -0.025 0.000 1.353 131 M HN 0.266 nan 8.290 nan 0.000 0.410 132 R N 0.107 120.601 120.500 -0.009 0.000 2.083 132 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 132 R C 1.929 178.226 176.300 -0.006 0.000 1.137 132 R CA 1.934 58.030 56.100 -0.008 0.000 0.951 132 R CB -0.433 29.864 30.300 -0.004 0.000 0.851 132 R HN 0.448 nan 8.270 nan 0.000 0.434 133 A N 0.675 123.493 122.820 -0.003 0.000 2.019 133 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 133 A C 1.991 179.575 177.584 -0.000 0.000 1.164 133 A CA 1.220 53.257 52.037 0.000 0.000 0.644 133 A CB -0.291 18.711 19.000 0.003 0.000 0.805 133 A HN 0.372 nan 8.150 nan 0.000 0.449 134 R N -1.635 118.863 120.500 -0.004 0.000 2.299 134 R HA 0.204 4.544 4.340 -0.000 0.000 0.197 134 R C 1.248 177.542 176.300 -0.010 0.000 0.971 134 R CA 0.593 56.690 56.100 -0.005 0.000 1.030 134 R CB 0.023 30.317 30.300 -0.010 0.000 0.932 134 R HN 0.663 nan 8.270 nan 0.000 0.477 135 G N -0.697 108.097 108.800 -0.010 0.000 2.184 135 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.206 135 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.206 135 G C 0.314 175.205 174.900 -0.016 0.000 0.995 135 G CA -0.446 44.648 45.100 -0.011 0.000 0.651 135 G HN 0.746 nan 8.290 nan 0.000 0.511 136 G N -1.964 106.824 108.800 -0.020 0.000 2.325 136 G HA2 0.669 4.629 3.960 -0.000 0.000 0.285 136 G HA3 0.669 4.629 3.960 -0.000 0.000 0.285 136 G C 0.258 175.136 174.900 -0.035 0.000 1.303 136 G CA 1.113 46.198 45.100 -0.025 0.000 0.970 136 G HN 2.400 nan 8.290 nan 0.000 0.490 137 G N -1.860 106.916 108.800 -0.040 0.000 2.321 137 G HA2 0.838 4.798 3.960 -0.000 0.000 0.296 137 G HA3 0.838 4.798 3.960 -0.000 0.000 0.296 137 G C -1.023 173.846 174.900 -0.052 0.000 1.287 137 G CA 0.977 46.044 45.100 -0.054 0.000 0.846 137 G HN 2.412 nan 8.290 nan 0.000 0.508 138 A N -0.577 122.207 122.820 -0.061 0.000 2.455 138 A HA 0.852 5.172 4.320 -0.000 0.000 0.300 138 A C -1.076 176.476 177.584 -0.053 0.000 1.040 138 A CA -0.507 51.502 52.037 -0.046 0.000 0.697 138 A CB 1.211 20.189 19.000 -0.035 0.000 1.265 138 A HN 0.945 nan 8.150 nan 0.000 0.407 139 I N 3.091 123.631 120.570 -0.050 0.000 2.533 139 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 139 I C -1.040 175.005 176.117 -0.119 0.000 1.056 139 I CA -0.601 60.640 61.300 -0.099 0.000 1.057 139 I CB 1.871 39.803 38.000 -0.114 0.000 1.240 139 I HN 0.408 nan 8.210 nan 0.000 0.423 140 I N 4.877 125.372 120.570 -0.125 0.000 2.509 140 I HA 0.346 4.516 4.170 -0.000 0.000 0.293 140 I C -0.591 175.410 176.117 -0.193 0.000 1.020 140 I CA -0.726 60.538 61.300 -0.059 0.000 1.088 140 I CB 1.586 39.683 38.000 0.162 0.000 1.267 140 I HN 0.545 nan 8.210 nan 0.000 0.430 141 H N 3.628 122.774 119.070 0.126 0.000 2.504 141 H HA 0.247 4.803 4.556 -0.000 0.000 0.322 141 H C 0.237 175.649 175.328 0.140 0.000 1.055 141 H CA -0.293 55.832 56.048 0.128 0.000 1.231 141 H CB 0.930 30.750 29.762 0.096 0.000 1.417 141 H HN 0.478 nan 8.280 nan 0.000 0.472 142 N N 3.188 122.067 118.700 0.298 0.000 2.482 142 N HA 0.281 5.021 4.740 -0.000 0.000 0.242 142 N C 0.055 175.662 175.510 0.162 0.000 1.100 142 N CA -0.269 52.965 53.050 0.307 0.000 0.946 142 N CB 0.431 39.138 38.487 0.368 0.000 1.227 142 N HN 0.688 nan 8.380 nan 0.000 0.508 143 A N 3.167 126.031 122.820 0.074 0.000 3.280 143 A HA 0.498 4.818 4.320 -0.000 0.000 0.203 143 A C 0.353 177.925 177.584 -0.019 0.000 2.143 143 A CA 0.162 52.193 52.037 -0.011 0.000 1.168 143 A CB 0.028 18.989 19.000 -0.065 0.000 1.267 143 A HN 0.596 nan 8.150 nan 0.000 0.436 144 S N -3.128 112.535 115.700 -0.062 0.000 2.712 144 S HA 0.200 4.670 4.470 -0.000 0.000 0.279 144 S C 0.299 174.896 174.600 -0.004 0.000 1.025 144 S CA 0.045 58.257 58.200 0.020 0.000 0.861 144 S CB -0.182 63.076 63.200 0.097 0.000 1.091 144 S HN 1.019 nan 8.310 nan 0.000 0.457 145 I N 2.090 122.715 120.570 0.093 0.000 2.399 145 I HA -0.140 4.030 4.170 -0.000 0.000 0.254 145 I C 2.039 178.273 176.117 0.194 0.000 1.146 145 I CA 1.986 63.422 61.300 0.227 0.000 1.412 145 I CB -0.179 37.960 38.000 0.232 0.000 1.076 145 I HN 0.773 nan 8.210 nan 0.000 0.432 146 C N 1.042 120.426 119.300 0.140 0.000 2.422 146 C HA -0.038 4.422 4.460 -0.000 0.000 0.286 146 C C 2.968 177.991 174.990 0.055 0.000 1.412 146 C CA 0.671 59.755 59.018 0.110 0.000 1.786 146 C CB -1.745 26.114 27.740 0.198 0.000 1.835 146 C HN 0.683 nan 8.230 nan 0.000 0.533 147 A N 0.620 123.454 122.820 0.024 0.000 2.070 147 A HA -0.028 4.292 4.320 -0.000 0.000 0.220 147 A C 2.133 179.760 177.584 0.071 0.000 1.159 147 A CA 2.302 54.342 52.037 0.006 0.000 0.656 147 A CB -0.317 18.658 19.000 -0.041 0.000 0.800 147 A HN 0.715 nan 8.150 nan 0.000 0.453 148 V N -4.705 115.294 119.914 0.141 0.000 3.473 148 V HA 0.276 4.396 4.120 -0.000 0.000 0.253 148 V C 0.650 176.808 176.094 0.107 0.000 1.340 148 V CA 0.529 62.916 62.300 0.146 0.000 1.103 148 V CB -0.170 31.788 31.823 0.224 0.000 0.881 148 V HN 0.383 nan 8.190 nan 0.000 0.451 149 Q N 2.876 122.748 119.800 0.119 0.000 2.571 149 Q HA 0.451 4.791 4.340 -0.000 0.000 0.243 149 Q C -2.734 173.311 176.000 0.076 0.000 1.055 149 Q CA -2.267 53.587 55.803 0.085 0.000 0.815 149 Q CB 1.892 30.677 28.738 0.078 0.000 1.151 149 Q HN 0.446 nan 8.270 nan 0.000 0.519 150 P HA 0.027 nan 4.420 nan 0.000 0.271 150 P C -0.651 176.662 177.300 0.021 0.000 1.216 150 P CA 0.074 63.198 63.100 0.040 0.000 0.776 150 P CB 1.065 32.793 31.700 0.048 0.000 0.881 151 L N 4.016 125.185 121.223 -0.090 0.000 2.312 151 L HA 0.234 4.574 4.340 -0.000 0.000 0.281 151 L C 2.112 178.810 176.870 -0.286 0.000 1.070 151 L CA -0.768 53.948 54.840 -0.207 0.000 0.805 151 L CB 0.725 42.464 42.059 -0.532 0.000 1.174 151 L HN 0.603 nan 8.230 nan 0.000 0.434 152 W N 3.062 124.317 121.300 -0.075 0.000 2.325 152 W HA -0.274 4.386 4.660 -0.000 0.000 0.299 152 W C 1.463 177.980 176.519 -0.002 0.000 1.215 152 W CA 1.223 58.573 57.345 0.008 0.000 1.244 152 W CB -1.050 28.475 29.460 0.107 0.000 1.140 152 W HN 0.735 nan 8.180 nan 0.000 0.523 153 Y N 2.130 121.817 120.300 -1.021 0.000 2.544 153 Y HA 0.211 4.761 4.550 -0.000 0.000 0.286 153 Y C 0.875 176.477 175.900 -0.497 0.000 1.141 153 Y CA 0.812 58.270 58.100 -1.069 0.000 1.299 153 Y CB -1.044 36.463 38.460 -1.588 0.000 1.030 153 Y HN 0.173 nan 8.280 nan 0.000 0.543 154 E N 1.317 121.161 120.200 -0.593 0.000 3.898 154 E HA 0.237 4.587 4.350 -0.000 0.000 0.219 154 E C -2.477 173.962 176.600 -0.268 0.000 1.207 154 E CA -2.097 54.060 56.400 -0.404 0.000 1.240 154 E CB 0.866 30.270 29.700 -0.494 0.000 1.239 154 E HN 0.125 nan 8.360 nan 0.000 0.422 155 P HA -0.180 nan 4.420 nan 0.000 0.215 155 P C 1.478 178.660 177.300 -0.197 0.000 1.153 155 P CA 1.005 64.042 63.100 -0.106 0.000 0.853 155 P CB 0.274 31.971 31.700 -0.006 0.000 0.788 156 I N -1.651 118.616 120.570 -0.504 0.000 2.179 156 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 156 I C 2.817 178.727 176.117 -0.346 0.000 1.088 156 I CA 1.591 62.455 61.300 -0.727 0.000 1.357 156 I CB -0.934 36.392 38.000 -1.125 0.000 1.051 156 I HN -0.124 nan 8.210 nan 0.000 0.409 157 Y N 2.498 122.491 120.300 -0.513 0.000 2.165 157 Y HA -0.291 4.259 4.550 -0.000 0.000 0.286 157 Y C 2.453 178.278 175.900 -0.125 0.000 1.155 157 Y CA 1.787 59.710 58.100 -0.294 0.000 1.164 157 Y CB -0.277 38.011 38.460 -0.286 0.000 0.978 157 Y HN 0.213 nan 8.280 nan 0.000 0.513 158 N N -0.125 118.586 118.700 0.018 0.000 2.084 158 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 158 N C 1.985 177.493 175.510 -0.003 0.000 1.030 158 N CA 1.813 54.859 53.050 -0.006 0.000 0.849 158 N CB -0.803 37.696 38.487 0.020 0.000 1.012 158 N HN 0.314 nan 8.380 nan 0.000 0.423 159 V N 1.480 121.429 119.914 0.059 0.000 2.295 159 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 159 V C 2.588 178.761 176.094 0.132 0.000 1.049 159 V CA 2.245 64.628 62.300 0.139 0.000 1.024 159 V CB -1.149 30.857 31.823 0.306 0.000 0.648 159 V HN 0.537 nan 8.190 nan 0.000 0.447 160 T N -2.554 112.071 114.554 0.119 0.000 2.904 160 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 160 T C 1.881 176.586 174.700 0.008 0.000 1.059 160 T CA 0.708 62.898 62.100 0.150 0.000 1.137 160 T CB -0.208 68.796 68.868 0.226 0.000 0.879 160 T HN 0.241 nan 8.240 nan 0.000 0.467 161 K N 1.746 122.059 120.400 -0.144 0.000 2.097 161 K HA 0.199 4.519 4.320 -0.000 0.000 0.206 161 K C 2.713 179.264 176.600 -0.081 0.000 1.049 161 K CA 1.332 57.498 56.287 -0.202 0.000 0.933 161 K CB -0.965 31.284 32.500 -0.419 0.000 0.717 161 K HN 0.514 nan 8.250 nan 0.000 0.442 162 A N 1.503 124.305 122.820 -0.029 0.000 1.902 162 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 162 A C 2.428 180.038 177.584 0.044 0.000 1.181 162 A CA 2.095 54.142 52.037 0.016 0.000 0.623 162 A CB -0.617 18.409 19.000 0.043 0.000 0.818 162 A HN 0.295 nan 8.150 nan 0.000 0.443 163 A N -0.505 122.367 122.820 0.087 0.000 1.908 163 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 163 A C 2.134 179.772 177.584 0.089 0.000 1.181 163 A CA 1.799 53.919 52.037 0.139 0.000 0.627 163 A CB -0.612 18.559 19.000 0.286 0.000 0.818 163 A HN 0.737 nan 8.150 nan 0.000 0.445 164 L N -0.755 120.483 121.223 0.025 0.000 2.046 164 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 164 L C 2.457 179.316 176.870 -0.020 0.000 1.077 164 L CA 2.530 57.361 54.840 -0.015 0.000 0.747 164 L CB -0.506 41.523 42.059 -0.049 0.000 0.896 164 L HN 0.534 nan 8.230 nan 0.000 0.432 165 M N -1.578 118.006 119.600 -0.027 0.000 2.108 165 M HA -0.258 4.222 4.480 -0.000 0.000 0.261 165 M C 2.219 178.492 176.300 -0.046 0.000 1.066 165 M CA 2.306 57.577 55.300 -0.048 0.000 1.107 165 M CB -0.106 32.464 32.600 -0.049 0.000 1.356 165 M HN 0.474 nan 8.290 nan 0.000 0.406 166 M N -0.053 119.545 119.600 -0.004 0.000 2.175 166 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 166 M C 1.724 178.010 176.300 -0.024 0.000 1.063 166 M CA 1.689 56.987 55.300 -0.003 0.000 1.119 166 M CB -0.803 31.820 32.600 0.039 0.000 1.377 166 M HN 0.409 nan 8.290 nan 0.000 0.415 167 F N -0.136 119.738 119.950 -0.126 0.000 2.126 167 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 167 F C 2.511 178.167 175.800 -0.240 0.000 1.096 167 F CA 1.996 59.890 58.000 -0.177 0.000 1.255 167 F CB -1.104 37.757 39.000 -0.233 0.000 0.997 167 F HN 0.292 nan 8.300 nan 0.000 0.479 168 S N -0.081 115.341 115.700 -0.463 0.000 2.365 168 S HA -0.302 4.168 4.470 -0.000 0.000 0.225 168 S C 2.190 176.620 174.600 -0.282 0.000 1.039 168 S CA 1.878 59.818 58.200 -0.434 0.000 1.033 168 S CB -0.516 62.600 63.200 -0.141 0.000 0.887 168 S HN 0.417 nan 8.310 nan 0.000 0.447 169 K N 0.839 121.113 120.400 -0.209 0.000 2.026 169 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 169 K C 2.280 178.770 176.600 -0.184 0.000 1.048 169 K CA 2.388 58.581 56.287 -0.156 0.000 0.929 169 K CB -1.169 31.267 32.500 -0.106 0.000 0.713 169 K HN 0.618 nan 8.250 nan 0.000 0.439 170 T N -0.773 113.642 114.554 -0.231 0.000 2.777 170 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 170 T C 1.842 176.376 174.700 -0.277 0.000 1.040 170 T CA 1.204 63.179 62.100 -0.209 0.000 1.141 170 T CB -0.472 68.305 68.868 -0.152 0.000 0.868 170 T HN 0.168 nan 8.240 nan 0.000 0.444 171 L N 1.783 122.709 121.223 -0.495 0.000 2.093 171 L HA 0.270 4.610 4.340 -0.000 0.000 0.208 171 L C 2.878 179.621 176.870 -0.211 0.000 1.085 171 L CA 1.665 56.251 54.840 -0.424 0.000 0.755 171 L CB -1.188 40.477 42.059 -0.658 0.000 0.904 171 L HN 0.362 nan 8.230 nan 0.000 0.435 172 A N -1.015 121.695 122.820 -0.183 0.000 1.908 172 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 172 A C 2.363 179.889 177.584 -0.097 0.000 1.181 172 A CA 2.536 54.507 52.037 -0.110 0.000 0.627 172 A CB -1.388 17.554 19.000 -0.096 0.000 0.818 172 A HN 0.622 nan 8.150 nan 0.000 0.445 173 T N -2.601 111.891 114.554 -0.102 0.000 2.985 173 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 173 T C 1.670 176.330 174.700 -0.066 0.000 1.076 173 T CA 1.382 63.435 62.100 -0.078 0.000 1.135 173 T CB -0.168 68.657 68.868 -0.071 0.000 0.890 173 T HN 0.629 nan 8.240 nan 0.000 0.480 174 E N 1.150 121.305 120.200 -0.074 0.000 2.107 174 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 174 E C 1.967 178.542 176.600 -0.043 0.000 0.982 174 E CA 1.314 57.681 56.400 -0.054 0.000 0.809 174 E CB 0.116 29.782 29.700 -0.057 0.000 0.756 174 E HN 0.579 nan 8.360 nan 0.000 0.459 175 V N -1.445 118.438 119.914 -0.051 0.000 3.528 175 V HA 0.150 4.270 4.120 -0.000 0.000 0.294 175 V C 1.765 177.837 176.094 -0.036 0.000 1.404 175 V CA -0.060 62.218 62.300 -0.036 0.000 1.065 175 V CB 0.218 32.023 31.823 -0.030 0.000 0.904 175 V HN 0.137 nan 8.190 nan 0.000 0.435 176 I N 2.864 123.407 120.570 -0.045 0.000 2.454 176 I HA -0.179 3.991 4.170 -0.000 0.000 0.254 176 I C 2.489 178.587 176.117 -0.032 0.000 1.156 176 I CA 2.169 63.442 61.300 -0.044 0.000 1.433 176 I CB -0.318 37.646 38.000 -0.060 0.000 1.082 176 I HN 0.567 nan 8.210 nan 0.000 0.432 177 K N -0.654 119.729 120.400 -0.028 0.000 2.209 177 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 177 K C 0.764 177.355 176.600 -0.015 0.000 1.048 177 K CA 1.656 57.932 56.287 -0.019 0.000 0.940 177 K CB -0.481 32.009 32.500 -0.016 0.000 0.729 177 K HN 0.284 nan 8.250 nan 0.000 0.451 178 D N 1.245 121.635 120.400 -0.017 0.000 2.325 178 D HA -0.034 4.606 4.640 -0.000 0.000 0.225 178 D C -0.190 176.100 176.300 -0.016 0.000 1.096 178 D CA 0.136 54.127 54.000 -0.014 0.000 0.844 178 D CB -0.227 40.565 40.800 -0.013 0.000 0.925 178 D HN 0.288 nan 8.370 nan 0.000 0.513 179 N N 0.466 119.156 118.700 -0.018 0.000 2.725 179 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 179 N C -1.030 174.465 175.510 -0.025 0.000 1.103 179 N CA 0.343 53.382 53.050 -0.019 0.000 0.707 179 N CB -1.492 36.986 38.487 -0.014 0.000 1.043 179 N HN 0.286 nan 8.380 nan 0.000 0.553 180 I N 0.947 121.500 120.570 -0.027 0.000 2.339 180 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 180 I C 0.442 176.539 176.117 -0.034 0.000 0.994 180 I CA -0.581 60.701 61.300 -0.030 0.000 1.191 180 I CB 1.195 39.179 38.000 -0.027 0.000 1.343 180 I HN -0.005 nan 8.210 nan 0.000 0.458 181 R N 5.641 126.121 120.500 -0.033 0.000 2.255 181 R HA 0.609 4.949 4.340 -0.000 0.000 0.326 181 R C -1.140 175.148 176.300 -0.020 0.000 0.986 181 R CA -0.684 55.397 56.100 -0.031 0.000 0.847 181 R CB 1.800 32.083 30.300 -0.028 0.000 1.111 181 R HN 0.326 nan 8.270 nan 0.000 0.452 182 V N 3.951 123.854 119.914 -0.017 0.000 2.417 182 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 182 V C -0.154 175.956 176.094 0.027 0.000 1.024 182 V CA -0.816 61.487 62.300 0.005 0.000 0.861 182 V CB 1.555 33.382 31.823 0.007 0.000 0.985 182 V HN 0.798 nan 8.190 nan 0.000 0.436 183 N N 1.649 120.387 118.700 0.062 0.000 2.455 183 N HA 0.502 5.242 4.740 -0.000 0.000 0.278 183 N C -1.535 174.033 175.510 0.097 0.000 1.291 183 N CA -0.382 52.715 53.050 0.078 0.000 0.780 183 N CB 2.392 40.986 38.487 0.178 0.000 1.520 183 N HN 0.670 nan 8.380 nan 0.000 0.486 184 C N 1.368 120.687 119.300 0.031 0.000 2.382 184 C HA 0.694 5.154 4.460 -0.000 0.000 0.327 184 C C -0.405 174.530 174.990 -0.091 0.000 1.250 184 C CA -0.460 58.559 59.018 0.001 0.000 1.707 184 C CB -0.709 26.994 27.740 -0.061 0.000 2.272 184 C HN 0.570 nan 8.230 nan 0.000 0.506 185 I N 5.687 126.171 120.570 -0.142 0.000 2.441 185 I HA 0.380 4.550 4.170 -0.000 0.000 0.295 185 I C -0.558 175.412 176.117 -0.245 0.000 0.994 185 I CA -0.202 60.928 61.300 -0.283 0.000 1.144 185 I CB 1.514 39.157 38.000 -0.596 0.000 1.314 185 I HN 0.614 nan 8.210 nan 0.000 0.445 186 N N 7.059 125.521 118.700 -0.397 0.000 2.706 186 N HA 0.372 5.112 4.740 -0.000 0.000 0.240 186 N C -2.680 172.717 175.510 -0.187 0.000 1.039 186 N CA -1.498 51.308 53.050 -0.408 0.000 0.888 186 N CB 1.479 39.333 38.487 -1.055 0.000 1.128 186 N HN 0.171 nan 8.380 nan 0.000 0.512 187 P HA 0.219 nan 4.420 nan 0.000 0.277 187 P C 0.632 177.987 177.300 0.091 0.000 1.240 187 P CA -0.236 62.899 63.100 0.059 0.000 0.798 187 P CB 1.127 32.913 31.700 0.145 0.000 0.979 188 G N 1.463 110.307 108.800 0.074 0.000 2.928 188 G HA2 0.305 4.265 3.960 -0.000 0.000 0.163 188 G HA3 0.305 4.265 3.960 -0.000 0.000 0.163 188 G C -0.529 174.370 174.900 -0.002 0.000 1.573 188 G CA -0.730 44.391 45.100 0.036 0.000 1.084 188 G HN 0.396 nan 8.290 nan 0.000 0.569 189 L N 1.528 122.636 121.223 -0.191 0.000 2.456 189 L HA 0.244 4.584 4.340 -0.000 0.000 0.277 189 L C -0.571 176.179 176.870 -0.200 0.000 1.124 189 L CA -0.150 54.416 54.840 -0.456 0.000 0.880 189 L CB 0.283 41.566 42.059 -1.293 0.000 1.192 189 L HN 0.134 nan 8.230 nan 0.000 0.463 190 I N 4.843 125.499 120.570 0.143 0.000 2.406 190 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 190 I C -0.052 176.322 176.117 0.427 0.000 0.999 190 I CA -0.921 60.544 61.300 0.275 0.000 1.124 190 I CB 1.712 39.864 38.000 0.253 0.000 1.289 190 I HN 0.378 nan 8.210 nan 0.000 0.441 191 L N 7.947 129.386 121.223 0.361 0.000 2.536 191 L HA 0.229 4.569 4.340 -0.000 0.000 0.282 191 L C 0.576 177.584 176.870 0.229 0.000 1.147 191 L CA 0.673 55.633 54.840 0.200 0.000 0.936 191 L CB -0.504 41.588 42.059 0.056 0.000 1.279 191 L HN 0.867 nan 8.230 nan 0.000 0.461 192 T N 1.763 116.528 114.554 0.352 0.000 2.926 192 T HA 0.573 4.923 4.350 -0.000 0.000 0.289 192 T C -1.950 172.862 174.700 0.186 0.000 1.054 192 T CA -1.722 60.527 62.100 0.248 0.000 1.015 192 T CB 1.337 70.363 68.868 0.263 0.000 1.167 192 T HN 0.192 nan 8.240 nan 0.000 0.526 193 P HA -0.061 nan 4.420 nan 0.000 0.216 193 P C 0.787 178.087 177.300 -0.001 0.000 1.153 193 P CA 1.075 64.188 63.100 0.022 0.000 0.858 193 P CB -0.057 31.642 31.700 -0.001 0.000 0.789 194 D N -2.185 118.207 120.400 -0.014 0.000 2.219 194 D HA -0.139 4.501 4.640 -0.000 0.000 0.205 194 D C 1.783 178.023 176.300 -0.101 0.000 0.970 194 D CA 0.856 54.795 54.000 -0.102 0.000 0.851 194 D CB -0.746 39.951 40.800 -0.172 0.000 0.943 194 D HN 0.297 nan 8.370 nan 0.000 0.488 195 W N 0.873 122.178 121.300 0.008 0.000 2.358 195 W HA -0.029 4.631 4.660 -0.000 0.000 0.303 195 W C 2.270 178.778 176.519 -0.018 0.000 1.208 195 W CA 0.330 57.696 57.345 0.034 0.000 1.274 195 W CB -0.261 29.221 29.460 0.036 0.000 1.138 195 W HN -0.062 nan 8.180 nan 0.000 0.515 196 I N 0.325 120.979 120.570 0.139 0.000 2.179 196 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 196 I C 2.496 178.493 176.117 -0.200 0.000 1.088 196 I CA 1.528 62.760 61.300 -0.115 0.000 1.357 196 I CB -0.747 37.047 38.000 -0.343 0.000 1.051 196 I HN -0.050 nan 8.210 nan 0.000 0.409 197 K N 0.813 121.118 120.400 -0.158 0.000 2.063 197 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 197 K C 2.067 178.588 176.600 -0.132 0.000 1.048 197 K CA 2.145 58.334 56.287 -0.162 0.000 0.928 197 K CB -0.145 32.275 32.500 -0.133 0.000 0.713 197 K HN 0.222 nan 8.250 nan 0.000 0.442 198 T N 0.744 115.240 114.554 -0.096 0.000 2.708 198 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 198 T C 1.885 176.511 174.700 -0.123 0.000 1.037 198 T CA 1.378 63.412 62.100 -0.109 0.000 1.146 198 T CB -0.345 68.458 68.868 -0.109 0.000 0.865 198 T HN 0.456 nan 8.240 nan 0.000 0.435 199 A N 1.654 124.485 122.820 0.018 0.000 1.940 199 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 199 A C 2.250 179.833 177.584 -0.000 0.000 1.176 199 A CA 1.751 53.812 52.037 0.039 0.000 0.631 199 A CB -0.445 18.838 19.000 0.471 0.000 0.814 199 A HN 0.478 nan 8.150 nan 0.000 0.446 200 K N -0.820 119.558 120.400 -0.036 0.000 2.025 200 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 200 K C 2.147 178.703 176.600 -0.073 0.000 1.049 200 K CA 1.431 57.684 56.287 -0.056 0.000 0.933 200 K CB -0.126 32.258 32.500 -0.194 0.000 0.714 200 K HN 0.464 nan 8.250 nan 0.000 0.438 201 E N 1.433 121.565 120.200 -0.113 0.000 2.058 201 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 201 E C 1.631 178.158 176.600 -0.121 0.000 0.997 201 E CA 1.370 57.704 56.400 -0.109 0.000 0.801 201 E CB -0.185 29.444 29.700 -0.119 0.000 0.746 201 E HN 0.225 nan 8.360 nan 0.000 0.450 202 L N -0.035 121.067 121.223 -0.200 0.000 2.478 202 L HA 0.025 4.365 4.340 -0.000 0.000 0.223 202 L C 1.720 178.494 176.870 -0.159 0.000 1.140 202 L CA 1.343 56.038 54.840 -0.240 0.000 0.842 202 L CB -0.301 41.458 42.059 -0.501 0.000 0.953 202 L HN 0.259 nan 8.230 nan 0.000 0.452 203 T N -4.462 110.036 114.554 -0.094 0.000 3.085 203 T HA 0.045 4.395 4.350 -0.000 0.000 0.264 203 T C 1.583 176.296 174.700 0.021 0.000 1.019 203 T CA -0.364 61.738 62.100 0.003 0.000 0.910 203 T CB 0.098 69.016 68.868 0.083 0.000 1.059 203 T HN 0.314 nan 8.240 nan 0.000 0.542 204 K N 1.712 122.109 120.400 -0.004 0.000 2.113 204 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 204 K C 0.675 177.281 176.600 0.010 0.000 1.047 204 K CA 1.884 58.173 56.287 0.003 0.000 0.928 204 K CB -0.310 32.180 32.500 -0.017 0.000 0.716 204 K HN 0.223 nan 8.250 nan 0.000 0.446 205 D N 0.602 121.006 120.400 0.007 0.000 2.395 205 D HA 0.005 4.645 4.640 -0.000 0.000 0.213 205 D C 0.198 176.509 176.300 0.018 0.000 1.110 205 D CA 0.196 54.202 54.000 0.011 0.000 0.835 205 D CB 0.125 40.928 40.800 0.006 0.000 0.965 205 D HN 0.669 nan 8.370 nan 0.000 0.505 206 N N -1.014 117.702 118.700 0.026 0.000 2.365 206 N HA 0.263 5.003 4.740 -0.000 0.000 0.257 206 N C 0.996 176.529 175.510 0.039 0.000 1.287 206 N CA -0.090 52.980 53.050 0.033 0.000 0.882 206 N CB 1.149 39.660 38.487 0.041 0.000 1.250 206 N HN -0.015 nan 8.380 nan 0.000 0.507 207 G N -0.259 108.564 108.800 0.038 0.000 2.255 207 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.196 207 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.196 207 G C 0.793 175.725 174.900 0.053 0.000 0.998 207 G CA -0.294 44.830 45.100 0.039 0.000 0.656 207 G HN 1.070 nan 8.290 nan 0.000 0.490 208 G N -0.034 108.809 108.800 0.071 0.000 2.155 208 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.257 208 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.257 208 G C 0.125 175.115 174.900 0.150 0.000 0.983 208 G CA 1.039 46.208 45.100 0.115 0.000 0.676 208 G HN 1.276 nan 8.290 nan 0.000 0.528 209 D N 1.051 121.505 120.400 0.090 0.000 2.551 209 D HA 0.185 4.824 4.640 -0.000 0.000 0.223 209 D C 1.819 178.152 176.300 0.054 0.000 1.144 209 D CA -0.426 53.581 54.000 0.013 0.000 1.025 209 D CB -0.734 40.061 40.800 -0.008 0.000 1.085 209 D HN 0.566 nan 8.370 nan 0.000 0.506 210 W N 2.666 124.001 121.300 0.059 0.000 2.402 210 W HA -0.082 4.578 4.660 -0.000 0.000 0.286 210 W C 0.899 177.482 176.519 0.107 0.000 1.221 210 W CA 0.145 57.542 57.345 0.086 0.000 1.257 210 W CB -0.466 29.018 29.460 0.039 0.000 1.120 210 W HN 0.142 nan 8.180 nan 0.000 0.551 211 K N 0.818 120.753 120.400 -0.776 0.000 2.097 211 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 211 K C 2.636 179.102 176.600 -0.224 0.000 1.050 211 K CA 1.599 57.490 56.287 -0.659 0.000 0.938 211 K CB -0.679 31.309 32.500 -0.852 0.000 0.718 211 K HN 0.264 nan 8.250 nan 0.000 0.442 212 G N 0.471 109.185 108.800 -0.142 0.000 2.408 212 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 212 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 212 G C 1.384 176.310 174.900 0.044 0.000 1.150 212 G CA 0.596 45.672 45.100 -0.040 0.000 0.776 212 G HN 0.290 nan 8.290 nan 0.000 0.542 213 Y N 1.228 121.546 120.300 0.031 0.000 2.128 213 Y HA -0.089 4.461 4.550 -0.000 0.000 0.284 213 Y C 2.586 178.561 175.900 0.125 0.000 1.154 213 Y CA 1.506 59.666 58.100 0.099 0.000 1.149 213 Y CB -0.296 38.256 38.460 0.152 0.000 0.976 213 Y HN 0.108 nan 8.280 nan 0.000 0.505 214 L N -0.162 121.144 121.223 0.138 0.000 2.042 214 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 214 L C 2.562 179.459 176.870 0.044 0.000 1.076 214 L CA 1.707 56.563 54.840 0.027 0.000 0.749 214 L CB -0.709 41.276 42.059 -0.124 0.000 0.893 214 L HN 0.245 nan 8.230 nan 0.000 0.432 215 Q N 0.406 120.201 119.800 -0.007 0.000 2.096 215 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 215 Q C 2.398 178.384 176.000 -0.023 0.000 0.982 215 Q CA 2.301 58.106 55.803 0.003 0.000 0.850 215 Q CB -0.285 28.435 28.738 -0.030 0.000 0.901 215 Q HN 0.577 nan 8.270 nan 0.000 0.422 216 S N -1.520 114.132 115.700 -0.079 0.000 2.382 216 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 216 S C 1.982 176.509 174.600 -0.122 0.000 1.027 216 S CA 1.264 59.400 58.200 -0.106 0.000 0.991 216 S CB -0.780 62.347 63.200 -0.122 0.000 0.823 216 S HN 0.199 nan 8.310 nan 0.000 0.469 217 V N 2.635 122.455 119.914 -0.157 0.000 2.295 217 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 217 V C 3.194 179.291 176.094 0.006 0.000 1.049 217 V CA 1.759 64.039 62.300 -0.033 0.000 1.024 217 V CB -1.551 30.281 31.823 0.014 0.000 0.648 217 V HN 0.688 nan 8.190 nan 0.000 0.447 218 A N -0.236 122.582 122.820 -0.002 0.000 1.898 218 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 218 A C 1.986 179.540 177.584 -0.049 0.000 1.181 218 A CA 1.911 53.899 52.037 -0.081 0.000 0.620 218 A CB -0.615 18.379 19.000 -0.010 0.000 0.819 218 A HN 0.529 nan 8.150 nan 0.000 0.442 219 D N -0.636 119.740 120.400 -0.041 0.000 2.144 219 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 219 D C 1.886 178.142 176.300 -0.073 0.000 0.984 219 D CA 1.652 55.624 54.000 -0.048 0.000 0.834 219 D CB -0.232 40.542 40.800 -0.044 0.000 0.955 219 D HN 0.729 nan 8.370 nan 0.000 0.465 220 E N -0.401 119.729 120.200 -0.118 0.000 2.072 220 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 220 E C 1.670 178.117 176.600 -0.254 0.000 0.982 220 E CA 1.255 57.522 56.400 -0.223 0.000 0.803 220 E CB 0.093 29.587 29.700 -0.343 0.000 0.755 220 E HN 0.339 nan 8.360 nan 0.000 0.453 221 H N -1.115 117.932 119.070 -0.037 0.000 2.615 221 H HA 0.459 5.015 4.556 -0.000 0.000 0.275 221 H C -0.250 175.043 175.328 -0.059 0.000 0.981 221 H CA 0.744 56.771 56.048 -0.035 0.000 1.252 221 H CB 0.808 30.543 29.762 -0.045 0.000 1.447 221 H HN 0.172 nan 8.280 nan 0.000 0.498 222 A N 1.690 124.525 122.820 0.025 0.000 2.319 222 A HA 0.432 4.752 4.320 -0.000 0.000 0.310 222 A C -1.882 175.689 177.584 -0.022 0.000 1.152 222 A CA -1.475 50.551 52.037 -0.018 0.000 0.783 222 A CB 1.378 20.331 19.000 -0.080 0.000 1.184 222 A HN -0.118 nan 8.150 nan 0.000 0.474 223 P HA -0.180 nan 4.420 nan 0.000 0.217 223 P C 1.268 178.560 177.300 -0.014 0.000 1.148 223 P CA 0.946 64.037 63.100 -0.014 0.000 0.828 223 P CB 0.185 31.878 31.700 -0.011 0.000 0.783 224 I N -0.976 119.585 120.570 -0.016 0.000 3.001 224 I HA -0.125 4.045 4.170 -0.000 0.000 0.268 224 I C 0.340 176.450 176.117 -0.012 0.000 1.267 224 I CA 0.879 62.172 61.300 -0.011 0.000 1.472 224 I CB -0.353 37.642 38.000 -0.008 0.000 1.089 224 I HN -0.075 nan 8.210 nan 0.000 0.468 225 K N 1.359 121.746 120.400 -0.021 0.000 3.129 225 K HA -0.226 4.094 4.320 -0.000 0.000 0.273 225 K C -0.229 176.373 176.600 0.003 0.000 1.123 225 K CA 0.800 57.078 56.287 -0.015 0.000 0.800 225 K CB -1.438 31.056 32.500 -0.011 0.000 1.238 225 K HN 0.619 nan 8.250 nan 0.000 0.492 226 R N -1.552 118.948 120.500 0.001 0.000 2.734 226 R HA 0.495 4.835 4.340 -0.000 0.000 0.271 226 R C -0.916 175.404 176.300 0.033 0.000 1.021 226 R CA -1.103 55.035 56.100 0.062 0.000 0.893 226 R CB 0.579 30.916 30.300 0.061 0.000 1.244 226 R HN -0.146 nan 8.270 nan 0.000 0.464 227 F N 1.089 120.990 119.950 -0.082 0.000 2.450 227 F HA 0.474 5.001 4.527 -0.000 0.000 0.339 227 F C 1.092 176.869 175.800 -0.038 0.000 1.146 227 F CA 0.449 58.389 58.000 -0.099 0.000 1.267 227 F CB 1.148 40.062 39.000 -0.144 0.000 1.178 227 F HN 0.772 nan 8.300 nan 0.000 0.585 228 A N 1.579 124.471 122.820 0.120 0.000 2.332 228 A HA 0.506 4.825 4.320 -0.000 0.000 0.258 228 A C -0.109 177.565 177.584 0.149 0.000 1.087 228 A CA -0.364 51.742 52.037 0.114 0.000 0.802 228 A CB -0.042 19.012 19.000 0.090 0.000 1.042 228 A HN 0.777 nan 8.150 nan 0.000 0.489 229 S N 1.335 117.105 115.700 0.117 0.000 2.586 229 S HA 0.421 4.891 4.470 -0.000 0.000 0.274 229 S C -2.140 172.526 174.600 0.110 0.000 1.281 229 S CA -1.020 57.246 58.200 0.110 0.000 1.035 229 S CB 0.928 64.179 63.200 0.085 0.000 0.962 229 S HN 0.417 nan 8.310 nan 0.000 0.512 230 P HA -0.164 nan 4.420 nan 0.000 0.216 230 P C 1.540 178.881 177.300 0.069 0.000 1.150 230 P CA 1.244 64.398 63.100 0.090 0.000 0.837 230 P CB -0.017 31.728 31.700 0.074 0.000 0.786 231 E N 0.481 120.718 120.200 0.062 0.000 2.077 231 E HA -0.243 4.106 4.350 -0.000 0.000 0.193 231 E C 1.996 178.633 176.600 0.061 0.000 0.989 231 E CA 1.234 57.663 56.400 0.048 0.000 0.800 231 E CB -1.078 28.651 29.700 0.047 0.000 0.746 231 E HN 0.381 nan 8.360 nan 0.000 0.452 232 E N 0.708 120.954 120.200 0.076 0.000 2.049 232 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 232 E C 2.209 178.886 176.600 0.129 0.000 1.007 232 E CA 1.185 57.638 56.400 0.088 0.000 0.809 232 E CB -0.105 29.647 29.700 0.086 0.000 0.749 232 E HN 0.193 nan 8.360 nan 0.000 0.450 233 L N 0.685 121.999 121.223 0.151 0.000 2.046 233 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 233 L C 2.226 179.287 176.870 0.319 0.000 1.077 233 L CA 2.194 57.172 54.840 0.230 0.000 0.747 233 L CB -0.756 41.438 42.059 0.226 0.000 0.896 233 L HN 0.188 nan 8.230 nan 0.000 0.432 234 A N -0.373 122.559 122.820 0.186 0.000 1.978 234 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 234 A C 2.037 179.697 177.584 0.127 0.000 1.170 234 A CA 1.789 53.900 52.037 0.124 0.000 0.636 234 A CB -0.837 18.135 19.000 -0.045 0.000 0.810 234 A HN 0.645 nan 8.150 nan 0.000 0.448 235 N N -0.864 117.898 118.700 0.103 0.000 2.149 235 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 235 N C 1.430 176.995 175.510 0.091 0.000 1.019 235 N CA 1.501 54.579 53.050 0.047 0.000 0.857 235 N CB -0.599 37.900 38.487 0.020 0.000 0.997 235 N HN 0.609 nan 8.380 nan 0.000 0.426 236 F N 0.315 120.301 119.950 0.059 0.000 2.146 236 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 236 F C 1.882 177.679 175.800 -0.005 0.000 1.096 236 F CA 0.947 58.954 58.000 0.012 0.000 1.275 236 F CB -0.153 38.810 39.000 -0.061 0.000 1.008 236 F HN -0.105 nan 8.300 nan 0.000 0.480 237 F N -0.669 119.396 119.950 0.192 0.000 2.102 237 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 237 F C 2.275 178.054 175.800 -0.033 0.000 1.105 237 F CA 1.420 59.472 58.000 0.086 0.000 1.239 237 F CB -1.054 37.943 39.000 -0.005 0.000 0.991 237 F HN -0.283 nan 8.300 nan 0.000 0.474 238 V N -0.340 119.530 119.914 -0.072 0.000 2.295 238 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 238 V C 2.100 178.210 176.094 0.027 0.000 1.049 238 V CA 1.889 64.045 62.300 -0.240 0.000 1.024 238 V CB -0.847 30.773 31.823 -0.338 0.000 0.648 238 V HN 0.326 nan 8.190 nan 0.000 0.447 239 F N 0.424 120.303 119.950 -0.120 0.000 2.095 239 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 239 F C 2.081 177.811 175.800 -0.115 0.000 1.104 239 F CA 1.729 59.632 58.000 -0.162 0.000 1.232 239 F CB -0.283 38.517 39.000 -0.333 0.000 0.987 239 F HN 0.009 nan 8.300 nan 0.000 0.475 240 L N -0.714 120.444 121.223 -0.107 0.000 2.191 240 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 240 L C 1.982 178.792 176.870 -0.100 0.000 1.103 240 L CA 0.881 55.630 54.840 -0.151 0.000 0.769 240 L CB -0.771 41.305 42.059 0.028 0.000 0.908 240 L HN 0.269 nan 8.230 nan 0.000 0.438 241 C N -0.535 118.784 119.300 0.033 0.000 2.613 241 C HA 0.104 4.564 4.460 -0.000 0.000 0.273 241 C C 1.723 176.715 174.990 0.003 0.000 1.304 241 C CA -0.448 58.617 59.018 0.078 0.000 1.702 241 C CB -1.516 26.389 27.740 0.276 0.000 1.792 241 C HN 0.512 nan 8.230 nan 0.000 0.588 242 S N 0.306 115.938 115.700 -0.113 0.000 2.730 242 S HA 0.292 4.762 4.470 -0.000 0.000 0.284 242 S C 0.691 175.195 174.600 -0.161 0.000 1.153 242 S CA -0.260 57.866 58.200 -0.124 0.000 0.995 242 S CB 0.714 63.815 63.200 -0.164 0.000 1.058 242 S HN 0.341 nan 8.310 nan 0.000 0.552 243 E N 0.215 120.348 120.200 -0.112 0.000 2.516 243 E HA 0.015 4.365 4.350 -0.000 0.000 0.199 243 E C 1.220 177.751 176.600 -0.116 0.000 1.069 243 E CA 0.159 56.503 56.400 -0.093 0.000 0.876 243 E CB -0.004 29.663 29.700 -0.055 0.000 0.843 243 E HN 0.460 nan 8.360 nan 0.000 0.530 244 R N -0.320 120.061 120.500 -0.197 0.000 2.300 244 R HA 0.152 4.492 4.340 -0.000 0.000 0.199 244 R C 0.938 177.046 176.300 -0.321 0.000 0.920 244 R CA 0.250 56.232 56.100 -0.198 0.000 1.046 244 R CB 0.476 30.704 30.300 -0.119 0.000 0.984 244 R HN -0.075 nan 8.270 nan 0.000 0.493 245 A N 1.309 123.869 122.820 -0.434 0.000 3.041 245 A HA 0.151 4.471 4.320 -0.000 0.000 0.307 245 A C 1.016 178.522 177.584 -0.129 0.000 1.116 245 A CA -0.395 51.412 52.037 -0.383 0.000 1.001 245 A CB -0.257 18.337 19.000 -0.676 0.000 1.112 245 A HN 0.174 nan 8.150 nan 0.000 0.556 246 T N -4.101 110.427 114.554 -0.045 0.000 3.148 246 T HA -0.005 4.345 4.350 -0.000 0.000 0.253 246 T C 0.929 175.702 174.700 0.122 0.000 1.134 246 T CA 0.920 63.031 62.100 0.018 0.000 1.051 246 T CB -0.403 68.477 68.868 0.020 0.000 0.959 246 T HN 0.403 nan 8.240 nan 0.000 0.525 247 Y N 1.501 121.794 120.300 -0.012 0.000 2.531 247 Y HA 0.473 5.023 4.550 -0.000 0.000 0.249 247 Y C 0.364 176.296 175.900 0.053 0.000 1.168 247 Y CA -1.185 56.926 58.100 0.019 0.000 1.226 247 Y CB 0.535 39.011 38.460 0.026 0.000 1.177 247 Y HN 0.078 nan 8.280 nan 0.000 0.527 248 S N 1.063 116.820 115.700 0.095 0.000 2.422 248 S HA 0.484 4.954 4.470 -0.000 0.000 0.283 248 S C -0.663 173.956 174.600 0.031 0.000 1.163 248 S CA -0.259 58.019 58.200 0.129 0.000 1.054 248 S CB 0.589 63.929 63.200 0.233 0.000 0.967 248 S HN 0.004 nan 8.310 nan 0.000 0.499 249 V N 2.239 122.131 119.914 -0.037 0.000 2.567 249 V HA 0.622 4.742 4.120 -0.000 0.000 0.298 249 V C 0.694 176.740 176.094 -0.081 0.000 1.047 249 V CA -0.412 61.842 62.300 -0.077 0.000 0.880 249 V CB 1.164 32.896 31.823 -0.151 0.000 1.009 249 V HN 1.036 nan 8.190 nan 0.000 0.429 250 G N 3.852 112.611 108.800 -0.069 0.000 2.221 250 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.265 250 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.265 250 G C 0.205 175.030 174.900 -0.125 0.000 1.041 250 G CA 0.568 45.614 45.100 -0.091 0.000 0.807 250 G HN 0.732 nan 8.290 nan 0.000 0.502 251 S N -0.668 114.928 115.700 -0.173 0.000 2.690 251 S HA 0.863 5.333 4.470 -0.000 0.000 0.291 251 S C 0.368 174.690 174.600 -0.463 0.000 1.138 251 S CA 0.121 58.096 58.200 -0.375 0.000 1.013 251 S CB 1.937 64.772 63.200 -0.609 0.000 1.053 251 S HN 1.599 nan 8.310 nan 0.000 0.539 252 A N 1.734 124.250 122.820 -0.507 0.000 2.319 252 A HA 0.704 5.024 4.320 -0.000 0.000 0.310 252 A C -1.809 175.505 177.584 -0.449 0.000 1.152 252 A CA -0.493 51.303 52.037 -0.403 0.000 0.783 252 A CB 0.360 19.214 19.000 -0.243 0.000 1.184 252 A HN 0.703 nan 8.150 nan 0.000 0.474 253 Y N 1.548 121.737 120.300 -0.186 0.000 2.328 253 Y HA 0.507 5.057 4.550 -0.000 0.000 0.333 253 Y C -0.456 175.238 175.900 -0.343 0.000 0.958 253 Y CA -0.818 57.183 58.100 -0.166 0.000 1.167 253 Y CB 1.161 39.500 38.460 -0.202 0.000 1.151 253 Y HN 0.606 nan 8.280 nan 0.000 0.470 254 F N 2.462 122.364 119.950 -0.080 0.000 2.396 254 F HA 0.508 5.035 4.527 -0.000 0.000 0.343 254 F C 0.017 175.697 175.800 -0.199 0.000 1.104 254 F CA -0.668 57.263 58.000 -0.116 0.000 1.161 254 F CB 1.022 39.989 39.000 -0.056 0.000 1.146 254 F HN 0.056 nan 8.300 nan 0.000 0.522 255 V N 2.971 122.854 119.914 -0.052 0.000 2.380 255 V HA 0.217 4.337 4.120 -0.000 0.000 0.268 255 V C -0.827 175.276 176.094 0.015 0.000 1.008 255 V CA -0.572 61.669 62.300 -0.100 0.000 0.823 255 V CB 0.881 32.561 31.823 -0.239 0.000 1.053 255 V HN 0.863 nan 8.190 nan 0.000 0.446 256 D N 1.608 122.036 120.400 0.048 0.000 2.523 256 D HA 0.177 4.817 4.640 -0.000 0.000 0.269 256 D C 1.278 177.585 176.300 0.011 0.000 1.374 256 D CA 0.462 54.491 54.000 0.049 0.000 0.820 256 D CB 0.307 41.178 40.800 0.118 0.000 1.211 256 D HN 0.723 nan 8.370 nan 0.000 0.502 257 G N 0.291 109.098 108.800 0.012 0.000 2.203 257 G HA2 0.014 3.974 3.960 -0.000 0.000 0.263 257 G HA3 0.014 3.974 3.960 -0.000 0.000 0.263 257 G C 1.271 176.167 174.900 -0.006 0.000 1.012 257 G CA 0.819 45.917 45.100 -0.002 0.000 0.749 257 G HN 1.502 nan 8.290 nan 0.000 0.512 258 G N -1.408 107.392 108.800 -0.000 0.000 2.175 258 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 258 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 258 G C 1.067 175.961 174.900 -0.010 0.000 0.982 258 G CA 1.312 46.407 45.100 -0.009 0.000 0.641 258 G HN 1.360 nan 8.290 nan 0.000 0.527 259 M N -0.444 119.156 119.600 -0.001 0.000 2.159 259 M HA 0.199 4.679 4.480 -0.000 0.000 0.263 259 M C 1.339 177.644 176.300 0.008 0.000 1.063 259 M CA 1.012 56.322 55.300 0.016 0.000 1.110 259 M CB -0.054 32.556 32.600 0.016 0.000 1.374 259 M HN 0.342 nan 8.290 nan 0.000 0.411 260 L N 2.197 123.398 121.223 -0.036 0.000 2.513 260 L HA 0.003 4.343 4.340 -0.000 0.000 0.272 260 L C 0.646 177.460 176.870 -0.093 0.000 1.187 260 L CA 0.520 55.292 54.840 -0.113 0.000 0.895 260 L CB 0.442 42.304 42.059 -0.328 0.000 1.147 260 L HN 0.099 nan 8.230 nan 0.000 0.483 261 K N 2.203 122.565 120.400 -0.063 0.000 2.379 261 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 261 K C 0.516 177.083 176.600 -0.055 0.000 1.031 261 K CA 0.701 56.965 56.287 -0.039 0.000 1.037 261 K CB -0.317 32.180 32.500 -0.006 0.000 0.824 261 K HN 0.847 nan 8.250 nan 0.000 0.516 262 T N -2.720 111.781 114.554 -0.088 0.000 2.927 262 T HA 0.512 4.862 4.350 -0.000 0.000 0.286 262 T C 0.766 175.396 174.700 -0.117 0.000 1.040 262 T CA -0.912 61.137 62.100 -0.085 0.000 1.010 262 T CB 1.288 70.112 68.868 -0.074 0.000 1.177 262 T HN -0.122 nan 8.240 nan 0.000 0.546 263 L N 0.000 121.170 121.223 -0.088 0.000 2.949 263 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 263 L CA 0.000 54.788 54.840 -0.086 0.000 0.813 263 L CB 0.000 42.029 42.059 -0.051 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502