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 1wzx_1_A DATA FIRST_RESID 6 DATA SEQUENCE RKLLDVQIFK DSPVVGWSGS GMGELETIGD TLPVDTTVTY NGLPTLRLNV DATA SEQUENCE QTTVQSGWWI SLLTLRGWNT HDLSQYVENG YLEFDIKGKE GGEDFVIGFR DATA SEQUENCE DKVYERVYGL EIDVTTVISN YVTVTTDWQH VKIPLRDLMK INNGFDPSSV DATA SEQUENCE TCLVFSKRYA DPFTVWFSDI KITSE 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.293 176.300 -0.011 0.000 0.893 6 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 6 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 7 K N 0.994 121.385 120.400 -0.016 0.000 5.317 7 K HA -0.087 4.233 4.320 0.001 0.000 0.733 7 K C -1.632 174.972 176.600 0.008 0.000 1.375 7 K CA 0.003 56.288 56.287 -0.003 0.000 1.538 7 K CB -0.547 31.955 32.500 0.004 0.000 2.164 7 K HN 0.132 nan 8.250 nan 0.000 0.332 8 L N 3.481 124.708 121.223 0.008 0.000 2.325 8 L HA 0.540 4.881 4.340 0.001 0.000 0.278 8 L C -0.104 176.815 176.870 0.082 0.000 1.023 8 L CA -0.785 54.062 54.840 0.011 0.000 0.811 8 L CB 1.330 43.349 42.059 -0.068 0.000 1.249 8 L HN 0.381 nan 8.230 nan 0.000 0.431 9 L N 0.144 121.445 121.223 0.132 0.000 2.357 9 L HA 0.558 4.899 4.340 0.001 0.000 0.273 9 L C 0.177 177.208 176.870 0.268 0.000 1.080 9 L CA -0.786 54.160 54.840 0.177 0.000 0.803 9 L CB -0.272 41.874 42.059 0.144 0.000 1.174 9 L HN 0.325 nan 8.230 nan 0.000 0.443 10 D N 0.792 121.307 120.400 0.190 0.000 2.400 10 D HA 0.356 4.997 4.640 0.001 0.000 0.238 10 D C -0.448 175.940 176.300 0.146 0.000 1.157 10 D CA 0.225 54.330 54.000 0.176 0.000 0.889 10 D CB 1.228 42.102 40.800 0.123 0.000 1.199 10 D HN 0.519 nan 8.370 nan 0.000 0.436 11 V N 0.835 120.806 119.914 0.095 0.000 2.409 11 V HA 0.329 4.450 4.120 0.001 0.000 0.291 11 V C -0.153 175.985 176.094 0.073 0.000 1.020 11 V CA -1.024 61.312 62.300 0.060 0.000 0.848 11 V CB 1.461 33.299 31.823 0.026 0.000 0.990 11 V HN 0.240 nan 8.190 nan 0.000 0.430 12 Q N 2.964 122.799 119.800 0.058 0.000 2.377 12 Q HA 0.524 4.864 4.340 0.001 0.000 0.249 12 Q C 0.270 176.299 176.000 0.048 0.000 1.005 12 Q CA 0.102 55.944 55.803 0.066 0.000 0.912 12 Q CB 1.086 29.847 28.738 0.039 0.000 1.223 12 Q HN 0.799 nan 8.270 nan 0.000 0.459 13 I N 3.048 123.660 120.570 0.071 0.000 2.270 13 I HA 0.050 4.220 4.170 0.001 0.000 0.239 13 I C 0.444 176.624 176.117 0.105 0.000 1.080 13 I CA 0.470 61.787 61.300 0.028 0.000 1.383 13 I CB 0.148 38.133 38.000 -0.025 0.000 1.097 13 I HN 0.502 nan 8.210 nan 0.000 0.420 14 F N 0.638 120.550 119.950 -0.064 0.000 2.588 14 F HA 0.435 4.962 4.527 0.001 0.000 0.314 14 F C 0.121 175.926 175.800 0.007 0.000 1.069 14 F CA -1.325 56.648 58.000 -0.046 0.000 0.931 14 F CB 1.450 40.403 39.000 -0.079 0.000 1.260 14 F HN -0.239 nan 8.300 nan 0.000 0.465 15 K N 0.904 121.024 120.400 -0.467 0.000 2.494 15 K HA 0.181 4.502 4.320 0.001 0.000 0.201 15 K C -0.461 175.649 176.600 -0.818 0.000 1.338 15 K CA 0.924 56.999 56.287 -0.353 0.000 0.935 15 K CB 0.486 32.882 32.500 -0.175 0.000 1.514 15 K HN 0.769 nan 8.250 nan 0.000 0.490 16 D N -0.404 119.386 120.400 -1.015 0.000 2.817 16 D HA 0.143 4.784 4.640 0.001 0.000 0.316 16 D C -0.938 175.119 176.300 -0.406 0.000 1.565 16 D CA -0.235 53.409 54.000 -0.594 0.000 0.901 16 D CB 0.146 40.784 40.800 -0.270 0.000 1.520 16 D HN -0.017 nan 8.370 nan 0.000 0.404 17 S N 0.200 115.620 115.700 -0.467 0.000 2.552 17 S HA 0.651 5.122 4.470 0.001 0.000 0.272 17 S C -2.840 171.678 174.600 -0.135 0.000 1.150 17 S CA -0.823 57.257 58.200 -0.200 0.000 0.849 17 S CB 1.993 65.106 63.200 -0.144 0.000 1.113 17 S HN 0.001 nan 8.310 nan 0.000 0.458 18 P HA 0.477 nan 4.420 nan 0.000 0.277 18 P C -1.069 176.226 177.300 -0.010 0.000 1.240 18 P CA -0.650 62.461 63.100 0.017 0.000 0.798 18 P CB 0.405 32.107 31.700 0.003 0.000 0.979 19 V N -0.206 119.704 119.914 -0.008 0.000 2.547 19 V HA 0.397 4.517 4.120 0.001 0.000 0.299 19 V C 0.200 176.241 176.094 -0.088 0.000 1.040 19 V CA -1.112 61.156 62.300 -0.053 0.000 0.913 19 V CB 1.302 33.078 31.823 -0.079 0.000 0.992 19 V HN 0.282 nan 8.190 nan 0.000 0.449 20 V N 4.190 124.037 119.914 -0.110 0.000 2.599 20 V HA 0.637 4.758 4.120 0.001 0.000 0.300 20 V C 1.102 177.055 176.094 -0.235 0.000 1.034 20 V CA 1.388 63.615 62.300 -0.122 0.000 1.115 20 V CB -0.267 31.473 31.823 -0.139 0.000 0.934 20 V HN 1.446 nan 8.190 nan 0.000 0.485 21 G N 3.103 111.824 108.800 -0.132 0.000 2.649 21 G HA2 0.370 4.330 3.960 0.001 0.000 0.078 21 G HA3 0.370 4.330 3.960 0.001 0.000 0.078 21 G C -1.757 173.311 174.900 0.279 0.000 1.110 21 G CA -0.093 44.878 45.100 -0.215 0.000 1.269 21 G HN 0.762 nan 8.290 nan 0.000 0.581 22 W N 0.066 121.369 121.300 0.005 0.000 3.700 22 W HA 0.583 5.243 4.660 0.001 0.000 0.279 22 W C -1.397 175.166 176.519 0.073 0.000 1.270 22 W CA 0.016 57.438 57.345 0.128 0.000 1.216 22 W CB 1.770 31.407 29.460 0.295 0.000 1.292 22 W HN 0.734 nan 8.180 nan 0.000 0.557 23 S N 2.439 118.126 115.700 -0.022 0.000 2.563 23 S HA 0.837 5.308 4.470 0.001 0.000 0.279 23 S C -0.575 173.658 174.600 -0.612 0.000 1.155 23 S CA -0.331 57.914 58.200 0.075 0.000 0.928 23 S CB 1.585 64.758 63.200 -0.044 0.000 1.107 23 S HN 0.954 nan 8.310 nan 0.000 0.462 24 G N 1.021 109.840 108.800 0.030 0.000 2.495 24 G HA2 0.777 4.737 3.960 0.001 0.000 0.294 24 G HA3 0.777 4.737 3.960 0.001 0.000 0.294 24 G C -1.327 173.828 174.900 0.425 0.000 1.397 24 G CA -0.090 44.999 45.100 -0.017 0.000 0.790 24 G HN 1.329 nan 8.290 nan 0.000 0.486 25 S N -1.745 113.879 115.700 -0.126 0.000 2.588 25 S HA 0.733 5.204 4.470 0.001 0.000 0.269 25 S C 1.075 174.981 174.600 -1.156 0.000 1.157 25 S CA 0.400 58.029 58.200 -0.952 0.000 0.824 25 S CB 1.168 64.139 63.200 -0.382 0.000 1.126 25 S HN 1.940 nan 8.310 nan 0.000 0.464 26 G N 1.230 109.181 108.800 -1.416 0.000 2.844 26 G HA2 -0.041 3.920 3.960 0.001 0.000 0.211 26 G HA3 -0.041 3.920 3.960 0.001 0.000 0.211 26 G C 0.829 175.607 174.900 -0.204 0.000 1.368 26 G CA 0.760 45.492 45.100 -0.613 0.000 0.815 26 G HN 0.684 nan 8.290 nan 0.000 0.649 27 M N 1.693 121.194 119.600 -0.164 0.000 3.131 27 M HA 0.226 4.707 4.480 0.001 0.000 0.213 27 M C 1.521 177.752 176.300 -0.116 0.000 1.307 27 M CA 0.618 55.862 55.300 -0.093 0.000 1.263 27 M CB -0.638 31.924 32.600 -0.063 0.000 1.419 27 M HN 0.638 nan 8.290 nan 0.000 0.446 28 G N 1.094 109.804 108.800 -0.151 0.000 2.198 28 G HA2 -0.289 3.672 3.960 0.001 0.000 0.260 28 G HA3 -0.289 3.672 3.960 0.001 0.000 0.260 28 G C 0.620 175.419 174.900 -0.169 0.000 1.025 28 G CA 0.642 45.656 45.100 -0.145 0.000 0.769 28 G HN 0.523 nan 8.290 nan 0.000 0.507 29 E N -1.266 118.816 120.200 -0.196 0.000 2.204 29 E HA 0.110 4.461 4.350 0.001 0.000 0.194 29 E C 1.390 177.827 176.600 -0.272 0.000 0.989 29 E CA 0.552 56.831 56.400 -0.201 0.000 0.824 29 E CB 0.200 29.793 29.700 -0.180 0.000 0.756 29 E HN 0.564 nan 8.360 nan 0.000 0.477 30 L N 1.559 122.604 121.223 -0.297 0.000 2.331 30 L HA 0.115 4.456 4.340 0.001 0.000 0.278 30 L C -0.133 176.555 176.870 -0.303 0.000 1.106 30 L CA -0.183 54.437 54.840 -0.367 0.000 0.824 30 L CB 1.001 42.864 42.059 -0.327 0.000 1.142 30 L HN -0.113 nan 8.230 nan 0.000 0.443 31 E N 3.179 123.179 120.200 -0.334 0.000 2.059 31 E HA 0.099 4.450 4.350 0.001 0.000 0.262 31 E C -0.470 175.980 176.600 -0.249 0.000 1.230 31 E CA 0.002 56.240 56.400 -0.270 0.000 0.951 31 E CB 0.149 29.680 29.700 -0.281 0.000 1.038 31 E HN 0.753 nan 8.360 nan 0.000 0.425 32 T N 1.654 116.076 114.554 -0.220 0.000 2.950 32 T HA 0.616 4.967 4.350 0.001 0.000 0.288 32 T C -0.484 174.115 174.700 -0.168 0.000 1.035 32 T CA -0.883 61.087 62.100 -0.216 0.000 1.028 32 T CB 1.225 69.936 68.868 -0.261 0.000 1.109 32 T HN 0.242 nan 8.240 nan 0.000 0.514 33 I N 1.150 121.627 120.570 -0.155 0.000 2.512 33 I HA 0.598 4.769 4.170 0.001 0.000 0.287 33 I C 0.872 176.914 176.117 -0.125 0.000 1.069 33 I CA 0.277 61.507 61.300 -0.116 0.000 1.056 33 I CB 1.497 39.449 38.000 -0.081 0.000 1.229 33 I HN 1.135 nan 8.210 nan 0.000 0.429 34 G N 5.018 113.750 108.800 -0.113 0.000 2.361 34 G HA2 -0.305 3.656 3.960 0.001 0.000 0.294 34 G HA3 -0.305 3.656 3.960 0.001 0.000 0.294 34 G C 0.375 175.182 174.900 -0.156 0.000 1.004 34 G CA 0.668 45.708 45.100 -0.100 0.000 0.870 34 G HN 0.884 nan 8.290 nan 0.000 0.510 35 D N -2.100 118.144 120.400 -0.260 0.000 2.911 35 D HA -0.152 4.489 4.640 0.001 0.000 0.227 35 D C 0.649 176.727 176.300 -0.371 0.000 1.164 35 D CA 1.981 55.694 54.000 -0.478 0.000 0.782 35 D CB -1.695 38.622 40.800 -0.804 0.000 1.094 35 D HN 0.724 nan 8.370 nan 0.000 0.425 36 T N -0.984 113.441 114.554 -0.215 0.000 2.938 36 T HA 0.584 4.935 4.350 0.001 0.000 0.285 36 T C -0.356 174.243 174.700 -0.168 0.000 1.028 36 T CA -0.940 61.061 62.100 -0.166 0.000 1.005 36 T CB 0.857 69.661 68.868 -0.107 0.000 1.157 36 T HN -0.052 nan 8.240 nan 0.000 0.550 37 L N 3.745 124.876 121.223 -0.154 0.000 2.371 37 L HA 0.401 4.742 4.340 0.001 0.000 0.272 37 L C -1.941 174.863 176.870 -0.110 0.000 1.124 37 L CA -2.852 51.892 54.840 -0.159 0.000 0.816 37 L CB -0.660 41.291 42.059 -0.179 0.000 1.129 37 L HN 0.460 nan 8.230 nan 0.000 0.448 38 P HA 0.010 nan 4.420 nan 0.000 0.265 38 P C -0.382 176.913 177.300 -0.008 0.000 1.193 38 P CA -0.048 63.013 63.100 -0.064 0.000 0.765 38 P CB 1.157 32.801 31.700 -0.092 0.000 0.823 39 V N 3.253 123.202 119.914 0.057 0.000 2.370 39 V HA 0.208 4.329 4.120 0.001 0.000 0.279 39 V C -0.154 176.027 176.094 0.146 0.000 1.029 39 V CA -0.423 61.968 62.300 0.152 0.000 0.870 39 V CB 0.893 32.823 31.823 0.178 0.000 0.984 39 V HN 0.470 nan 8.190 nan 0.000 0.451 40 D N 3.953 124.480 120.400 0.213 0.000 2.210 40 D HA 0.333 4.974 4.640 0.001 0.000 0.249 40 D C 0.750 177.186 176.300 0.227 0.000 1.062 40 D CA 0.513 54.651 54.000 0.230 0.000 0.891 40 D CB 2.294 43.303 40.800 0.349 0.000 1.186 40 D HN 0.626 nan 8.370 nan 0.000 0.432 41 T N 0.177 114.833 114.554 0.169 0.000 3.082 41 T HA -0.058 4.293 4.350 0.001 0.000 0.235 41 T C 1.647 176.425 174.700 0.129 0.000 0.991 41 T CA 1.326 63.502 62.100 0.128 0.000 1.220 41 T CB -0.548 68.371 68.868 0.084 0.000 0.909 41 T HN 0.496 nan 8.240 nan 0.000 0.424 42 T N 0.341 114.967 114.554 0.121 0.000 3.163 42 T HA 0.202 4.552 4.350 0.001 0.000 0.260 42 T C 0.355 175.118 174.700 0.105 0.000 1.156 42 T CA 0.080 62.239 62.100 0.099 0.000 1.072 42 T CB -0.351 68.562 68.868 0.076 0.000 0.937 42 T HN 0.185 nan 8.240 nan 0.000 0.528 43 V N 1.760 121.766 119.914 0.153 0.000 2.380 43 V HA 0.359 4.480 4.120 0.001 0.000 0.272 43 V C 0.450 176.667 176.094 0.206 0.000 1.011 43 V CA -0.881 61.484 62.300 0.110 0.000 0.826 43 V CB 0.743 32.528 31.823 -0.063 0.000 1.040 43 V HN 0.452 nan 8.190 nan 0.000 0.441 44 T N 2.737 117.404 114.554 0.188 0.000 2.732 44 T HA 0.491 4.842 4.350 0.001 0.000 0.287 44 T C -1.156 173.737 174.700 0.322 0.000 0.993 44 T CA 0.087 62.319 62.100 0.220 0.000 0.966 44 T CB 0.749 69.700 68.868 0.139 0.000 1.047 44 T HN 0.645 nan 8.240 nan 0.000 0.527 45 Y N 2.828 123.147 120.300 0.031 0.000 2.237 45 Y HA 0.241 4.792 4.550 0.001 0.000 0.316 45 Y C -0.267 175.518 175.900 -0.191 0.000 1.236 45 Y CA -0.763 57.239 58.100 -0.162 0.000 1.257 45 Y CB -0.052 38.059 38.460 -0.583 0.000 1.272 45 Y HN 0.923 nan 8.280 nan 0.000 0.394 46 N N 3.697 122.186 118.700 -0.351 0.000 2.791 46 N HA -0.150 4.591 4.740 0.001 0.000 0.250 46 N C 0.678 176.075 175.510 -0.189 0.000 1.082 46 N CA 1.901 54.717 53.050 -0.390 0.000 0.680 46 N CB -1.261 36.805 38.487 -0.700 0.000 0.918 46 N HN 2.044 nan 8.380 nan 0.000 0.555 47 G N -0.331 108.415 108.800 -0.091 0.000 4.825 47 G HA2 -0.383 3.577 3.960 0.001 0.000 0.224 47 G HA3 -0.383 3.577 3.960 0.001 0.000 0.224 47 G C 0.175 175.064 174.900 -0.018 0.000 1.356 47 G CA 0.886 45.959 45.100 -0.045 0.000 0.966 47 G HN 0.590 nan 8.290 nan 0.000 0.690 48 L N 4.358 125.560 121.223 -0.035 0.000 2.452 48 L HA 0.439 4.779 4.340 0.001 0.000 0.267 48 L C -1.304 175.620 176.870 0.091 0.000 1.188 48 L CA -1.238 53.605 54.840 0.006 0.000 0.821 48 L CB 0.315 42.361 42.059 -0.023 0.000 1.102 48 L HN 0.239 nan 8.230 nan 0.000 0.470 49 P HA 0.167 nan 4.420 nan 0.000 0.272 49 P C -0.851 176.697 177.300 0.413 0.000 1.240 49 P CA -0.415 62.814 63.100 0.216 0.000 0.791 49 P CB 0.440 32.223 31.700 0.138 0.000 0.978 50 T N -0.410 114.451 114.554 0.512 0.000 2.938 50 T HA 0.496 4.847 4.350 0.001 0.000 0.285 50 T C -0.320 174.734 174.700 0.590 0.000 1.028 50 T CA -0.933 61.564 62.100 0.661 0.000 1.005 50 T CB 0.722 70.040 68.868 0.749 0.000 1.157 50 T HN 0.191 nan 8.240 nan 0.000 0.550 51 L N 1.505 122.884 121.223 0.260 0.000 2.295 51 L HA 0.583 4.923 4.340 0.001 0.000 0.285 51 L C 0.038 176.927 176.870 0.031 0.000 1.035 51 L CA -1.034 53.813 54.840 0.012 0.000 0.806 51 L CB 1.251 42.967 42.059 -0.571 0.000 1.214 51 L HN 0.806 nan 8.230 nan 0.000 0.426 52 R N 4.503 124.931 120.500 -0.120 0.000 2.294 52 R HA 0.532 4.872 4.340 0.001 0.000 0.319 52 R C -1.352 174.715 176.300 -0.388 0.000 0.984 52 R CA -0.636 55.205 56.100 -0.433 0.000 0.861 52 R CB 0.959 30.983 30.300 -0.461 0.000 1.104 52 R HN 0.512 nan 8.270 nan 0.000 0.451 53 L N 5.010 125.963 121.223 -0.450 0.000 2.283 53 L HA 0.445 4.786 4.340 0.001 0.000 0.281 53 L C -1.311 175.148 176.870 -0.686 0.000 1.033 53 L CA -0.151 54.439 54.840 -0.417 0.000 0.848 53 L CB 0.674 42.611 42.059 -0.204 0.000 1.226 53 L HN 0.784 nan 8.230 nan 0.000 0.429 54 N N 3.350 121.635 118.700 -0.692 0.000 2.296 54 N HA 0.562 5.303 4.740 0.001 0.000 0.294 54 N C -1.139 173.895 175.510 -0.794 0.000 1.033 54 N CA -0.662 51.927 53.050 -0.768 0.000 0.839 54 N CB 2.053 40.203 38.487 -0.560 0.000 1.395 54 N HN 0.346 nan 8.380 nan 0.000 0.479 55 V N 2.134 121.488 119.914 -0.932 0.000 2.204 55 V HA 0.229 4.350 4.120 0.001 0.000 0.264 55 V C 1.134 176.973 176.094 -0.424 0.000 1.106 55 V CA -0.523 61.351 62.300 -0.709 0.000 0.947 55 V CB 0.377 31.732 31.823 -0.779 0.000 1.164 55 V HN 0.775 nan 8.190 nan 0.000 0.461 56 Q N 1.474 121.074 119.800 -0.333 0.000 2.045 56 Q HA -0.193 4.148 4.340 0.001 0.000 0.215 56 Q C 1.316 177.229 176.000 -0.144 0.000 1.026 56 Q CA 2.827 58.502 55.803 -0.212 0.000 0.885 56 Q CB -0.224 28.409 28.738 -0.176 0.000 0.984 56 Q HN 0.820 nan 8.270 nan 0.000 0.414 57 T N -2.276 112.202 114.554 -0.126 0.000 2.676 57 T HA 0.316 4.666 4.350 0.001 0.000 0.269 57 T C -0.924 173.749 174.700 -0.045 0.000 0.952 57 T CA -0.440 61.619 62.100 -0.069 0.000 1.040 57 T CB 1.678 70.515 68.868 -0.053 0.000 1.352 57 T HN 0.159 nan 8.240 nan 0.000 0.554 58 T N 1.394 115.941 114.554 -0.010 0.000 2.817 58 T HA 0.419 4.770 4.350 0.001 0.000 0.293 58 T C -0.262 174.452 174.700 0.023 0.000 0.964 58 T CA -0.543 61.573 62.100 0.026 0.000 1.085 58 T CB 0.026 68.922 68.868 0.046 0.000 0.921 58 T HN 0.301 nan 8.240 nan 0.000 0.502 59 V N 7.752 127.701 119.914 0.058 0.000 2.359 59 V HA 0.065 4.186 4.120 0.001 0.000 0.248 59 V C 1.729 177.859 176.094 0.060 0.000 1.091 59 V CA -0.144 62.192 62.300 0.060 0.000 1.103 59 V CB 0.221 32.134 31.823 0.151 0.000 1.176 59 V HN 0.878 nan 8.190 nan 0.000 0.488 60 Q N 1.887 121.705 119.800 0.030 0.000 2.084 60 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 60 Q C 2.419 178.445 176.000 0.043 0.000 0.978 60 Q CA 1.869 57.693 55.803 0.034 0.000 0.844 60 Q CB -0.159 28.587 28.738 0.013 0.000 0.898 60 Q HN 0.757 nan 8.270 nan 0.000 0.426 61 S N -1.079 114.633 115.700 0.020 0.000 2.353 61 S HA -0.140 4.331 4.470 0.001 0.000 0.222 61 S C 1.233 175.890 174.600 0.094 0.000 1.035 61 S CA 1.964 60.179 58.200 0.024 0.000 1.025 61 S CB -0.390 62.736 63.200 -0.123 0.000 0.902 61 S HN 0.680 nan 8.310 nan 0.000 0.440 62 G N 0.470 109.321 108.800 0.085 0.000 2.132 62 G HA2 -0.191 3.770 3.960 0.001 0.000 0.228 62 G HA3 -0.191 3.770 3.960 0.001 0.000 0.228 62 G C -0.216 174.828 174.900 0.241 0.000 1.000 62 G CA 0.269 45.456 45.100 0.146 0.000 0.693 62 G HN 0.786 nan 8.290 nan 0.000 0.515 63 W N -0.710 120.654 121.300 0.106 0.000 3.296 63 W HA 0.716 5.376 4.660 0.001 0.000 0.314 63 W C -0.960 175.705 176.519 0.244 0.000 1.238 63 W CA -1.556 55.845 57.345 0.092 0.000 1.193 63 W CB 0.606 30.100 29.460 0.056 0.000 1.383 63 W HN 0.650 nan 8.180 nan 0.000 0.545 64 W N 4.093 125.608 121.300 0.357 0.000 3.479 64 W HA 0.761 5.421 4.660 0.001 0.000 0.304 64 W C -2.718 174.083 176.519 0.471 0.000 1.243 64 W CA -1.323 56.164 57.345 0.235 0.000 1.202 64 W CB 0.757 30.212 29.460 -0.008 0.000 1.346 64 W HN 0.590 nan 8.180 nan 0.000 0.539 65 I N 2.670 123.823 120.570 0.971 0.000 2.827 65 I HA 0.549 4.720 4.170 0.001 0.000 0.298 65 I C -1.434 175.081 176.117 0.663 0.000 1.235 65 I CA -0.289 61.427 61.300 0.693 0.000 1.021 65 I CB 2.508 40.802 38.000 0.490 0.000 1.259 65 I HN 0.471 nan 8.210 nan 0.000 0.427 66 S N 7.149 123.147 115.700 0.497 0.000 2.557 66 S HA 0.654 5.125 4.470 0.001 0.000 0.291 66 S C -1.474 173.132 174.600 0.010 0.000 1.116 66 S CA -0.666 57.686 58.200 0.253 0.000 0.992 66 S CB 1.136 64.420 63.200 0.140 0.000 1.028 66 S HN 0.527 nan 8.310 nan 0.000 0.484 67 L N 4.987 126.219 121.223 0.016 0.000 2.294 67 L HA 0.557 4.898 4.340 0.001 0.000 0.283 67 L C -1.324 175.388 176.870 -0.263 0.000 1.015 67 L CA -0.909 53.873 54.840 -0.098 0.000 0.831 67 L CB 1.359 43.477 42.059 0.097 0.000 1.217 67 L HN 0.453 nan 8.230 nan 0.000 0.420 68 L N 3.082 124.062 121.223 -0.406 0.000 2.346 68 L HA 0.583 4.923 4.340 0.001 0.000 0.276 68 L C 0.500 177.137 176.870 -0.388 0.000 1.006 68 L CA -0.240 54.354 54.840 -0.410 0.000 0.817 68 L CB 2.103 43.863 42.059 -0.497 0.000 1.272 68 L HN 0.551 nan 8.230 nan 0.000 0.421 69 T N 0.339 114.653 114.554 -0.401 0.000 2.936 69 T HA 0.604 4.955 4.350 0.001 0.000 0.282 69 T C 1.194 175.743 174.700 -0.251 0.000 1.003 69 T CA -0.735 61.111 62.100 -0.424 0.000 1.005 69 T CB 1.520 70.014 68.868 -0.623 0.000 1.097 69 T HN 0.393 nan 8.240 nan 0.000 0.532 70 L N -0.602 120.524 121.223 -0.162 0.000 2.388 70 L HA 0.349 4.690 4.340 0.001 0.000 0.209 70 L C 1.696 178.509 176.870 -0.095 0.000 1.061 70 L CA 0.412 55.205 54.840 -0.079 0.000 0.834 70 L CB 0.136 42.212 42.059 0.028 0.000 1.029 70 L HN 0.553 nan 8.230 nan 0.000 0.473 71 R N -0.050 120.396 120.500 -0.089 0.000 2.593 71 R HA 0.171 4.511 4.340 0.001 0.000 0.258 71 R C -0.004 176.278 176.300 -0.031 0.000 1.410 71 R CA 0.118 56.179 56.100 -0.066 0.000 1.537 71 R CB 1.003 31.277 30.300 -0.043 0.000 1.362 71 R HN 0.225 nan 8.270 nan 0.000 0.734 72 G N 1.040 109.780 108.800 -0.101 0.000 2.424 72 G HA2 -0.286 3.675 3.960 0.001 0.000 0.294 72 G HA3 -0.286 3.675 3.960 0.001 0.000 0.294 72 G C 0.139 175.111 174.900 0.120 0.000 0.939 72 G CA 1.076 46.126 45.100 -0.082 0.000 1.143 72 G HN 0.870 nan 8.290 nan 0.000 0.507 73 W N -2.744 118.561 121.300 0.009 0.000 2.025 73 W HA -0.206 4.455 4.660 0.002 0.000 0.270 73 W C 0.770 177.297 176.519 0.014 0.000 1.076 73 W CA 0.182 57.533 57.345 0.010 0.000 0.477 73 W CB -1.830 27.637 29.460 0.012 0.000 2.104 73 W HN 0.617 nan 8.180 nan 0.000 1.210 74 N N -0.025 118.797 118.700 0.203 0.000 2.466 74 N HA 0.451 5.191 4.740 0.001 0.000 0.294 74 N C 0.274 175.860 175.510 0.127 0.000 1.129 74 N CA -0.200 52.940 53.050 0.151 0.000 0.931 74 N CB 0.765 39.318 38.487 0.110 0.000 1.193 74 N HN -0.149 nan 8.380 nan 0.000 0.500 75 T N 1.151 115.775 114.554 0.116 0.000 2.867 75 T HA -0.119 4.232 4.350 0.001 0.000 0.290 75 T C -0.235 174.571 174.700 0.177 0.000 1.025 75 T CA 0.709 62.873 62.100 0.107 0.000 1.146 75 T CB -0.133 68.788 68.868 0.089 0.000 1.024 75 T HN 0.404 nan 8.240 nan 0.000 0.519 76 H N 0.711 119.799 119.070 0.030 0.000 2.731 76 H HA 0.427 4.983 4.556 0.001 0.000 0.368 76 H C -0.981 174.366 175.328 0.031 0.000 1.168 76 H CA -1.339 54.728 56.048 0.032 0.000 1.181 76 H CB 1.712 31.489 29.762 0.025 0.000 1.743 76 H HN 0.655 nan 8.280 nan 0.000 0.547 77 D N 3.766 123.958 120.400 -0.347 0.000 2.329 77 D HA 0.117 4.758 4.640 0.001 0.000 0.232 77 D C -0.030 176.098 176.300 -0.287 0.000 1.088 77 D CA -0.219 53.655 54.000 -0.210 0.000 0.835 77 D CB 1.194 41.936 40.800 -0.096 0.000 1.078 77 D HN 0.512 nan 8.370 nan 0.000 0.495 78 L N 2.876 124.031 121.223 -0.112 0.000 2.500 78 L HA -0.061 4.279 4.340 0.001 0.000 0.219 78 L C 2.482 179.473 176.870 0.201 0.000 1.057 78 L CA 0.385 55.236 54.840 0.018 0.000 0.854 78 L CB -0.286 41.718 42.059 -0.092 0.000 1.078 78 L HN 0.562 nan 8.230 nan 0.000 0.480 79 S N 0.300 116.045 115.700 0.075 0.000 2.736 79 S HA -0.485 3.986 4.470 0.001 0.000 0.347 79 S C 1.746 176.381 174.600 0.057 0.000 1.380 79 S CA 2.367 60.601 58.200 0.057 0.000 1.092 79 S CB -1.127 62.087 63.200 0.022 0.000 1.167 79 S HN 0.631 nan 8.310 nan 0.000 0.444 80 Q N 0.131 119.958 119.800 0.046 0.000 2.119 80 Q HA -0.092 4.249 4.340 0.001 0.000 0.201 80 Q C 2.087 178.027 176.000 -0.100 0.000 0.972 80 Q CA 1.709 57.466 55.803 -0.076 0.000 0.847 80 Q CB -0.462 28.164 28.738 -0.187 0.000 0.903 80 Q HN 0.806 nan 8.270 nan 0.000 0.433 81 Y N 1.016 121.309 120.300 -0.011 0.000 2.263 81 Y HA -0.170 4.381 4.550 0.001 0.000 0.292 81 Y C 2.496 178.391 175.900 -0.007 0.000 1.130 81 Y CA 0.374 58.479 58.100 0.008 0.000 1.179 81 Y CB -0.754 37.718 38.460 0.019 0.000 0.998 81 Y HN -0.176 nan 8.280 nan 0.000 0.532 82 V N 0.214 120.219 119.914 0.152 0.000 2.355 82 V HA -0.431 3.689 4.120 0.001 0.000 0.240 82 V C 1.643 177.745 176.094 0.013 0.000 1.018 82 V CA 2.383 64.711 62.300 0.047 0.000 1.109 82 V CB -0.596 31.247 31.823 0.032 0.000 0.832 82 V HN 0.377 nan 8.190 nan 0.000 0.495 83 E N 0.185 120.389 120.200 0.007 0.000 2.330 83 E HA 0.165 4.516 4.350 0.001 0.000 0.210 83 E C 0.792 177.383 176.600 -0.015 0.000 1.256 83 E CA 0.499 56.892 56.400 -0.012 0.000 1.346 83 E CB -0.436 29.259 29.700 -0.009 0.000 1.308 83 E HN 0.777 nan 8.360 nan 0.000 0.441 84 N N -1.775 116.914 118.700 -0.018 0.000 2.031 84 N HA -0.035 4.706 4.740 0.001 0.000 0.268 84 N C 0.489 176.021 175.510 0.037 0.000 1.408 84 N CA 0.079 53.131 53.050 0.003 0.000 1.088 84 N CB 0.141 38.652 38.487 0.039 0.000 1.411 84 N HN 0.162 nan 8.380 nan 0.000 0.738 85 G N -0.067 108.754 108.800 0.034 0.000 2.562 85 G HA2 0.495 4.455 3.960 0.001 0.000 0.275 85 G HA3 0.495 4.455 3.960 0.001 0.000 0.275 85 G C -1.278 173.645 174.900 0.038 0.000 1.196 85 G CA 0.285 45.481 45.100 0.161 0.000 0.908 85 G HN 0.175 nan 8.290 nan 0.000 0.524 86 Y N -0.454 119.944 120.300 0.164 0.000 2.298 86 Y HA 0.217 4.768 4.550 0.001 0.000 0.322 86 Y C -0.283 175.746 175.900 0.215 0.000 1.138 86 Y CA -0.956 57.247 58.100 0.172 0.000 1.127 86 Y CB 1.893 40.453 38.460 0.167 0.000 1.178 86 Y HN 0.504 nan 8.280 nan 0.000 0.428 87 L N 5.385 126.841 121.223 0.388 0.000 2.462 87 L HA 0.321 4.661 4.340 0.001 0.000 0.272 87 L C -0.066 177.123 176.870 0.532 0.000 1.166 87 L CA 0.160 55.265 54.840 0.442 0.000 0.880 87 L CB -0.079 42.247 42.059 0.446 0.000 1.142 87 L HN 0.802 nan 8.230 nan 0.000 0.473 88 E N 4.746 125.294 120.200 0.580 0.000 2.412 88 E HA 0.801 5.152 4.350 0.001 0.000 0.279 88 E C -1.216 175.685 176.600 0.501 0.000 0.984 88 E CA -0.783 55.880 56.400 0.439 0.000 0.788 88 E CB 1.637 31.548 29.700 0.353 0.000 1.277 88 E HN 0.479 nan 8.360 nan 0.000 0.455 89 F N -1.364 118.553 119.950 -0.055 0.000 3.457 89 F HA 0.459 4.988 4.527 0.002 0.000 0.325 89 F C -2.169 173.475 175.800 -0.260 0.000 1.011 89 F CA -1.242 56.700 58.000 -0.097 0.000 0.819 89 F CB 0.223 39.341 39.000 0.197 0.000 1.712 89 F HN 0.406 nan 8.300 nan 0.000 0.438 90 D N 0.693 121.202 120.400 0.182 0.000 2.575 90 D HA 0.771 5.412 4.640 0.001 0.000 0.236 90 D C -1.384 175.216 176.300 0.500 0.000 1.075 90 D CA -0.230 53.865 54.000 0.159 0.000 0.860 90 D CB 2.731 43.647 40.800 0.194 0.000 1.475 90 D HN 0.689 nan 8.370 nan 0.000 0.474 91 I N 1.053 121.937 120.570 0.523 0.000 2.611 91 I HA 0.247 4.418 4.170 0.001 0.000 0.287 91 I C -0.771 175.298 176.117 -0.079 0.000 1.184 91 I CA -0.528 60.928 61.300 0.261 0.000 1.054 91 I CB 1.815 39.835 38.000 0.033 0.000 1.257 91 I HN 0.138 nan 8.210 nan 0.000 0.435 92 K N 3.340 123.369 120.400 -0.618 0.000 2.208 92 K HA 0.924 5.245 4.320 0.001 0.000 0.247 92 K C -0.240 176.195 176.600 -0.276 0.000 0.953 92 K CA -0.606 55.180 56.287 -0.835 0.000 0.837 92 K CB 1.972 33.323 32.500 -1.914 0.000 1.131 92 K HN 0.750 nan 8.250 nan 0.000 0.431 93 G N 1.282 109.983 108.800 -0.165 0.000 2.714 93 G HA2 0.215 4.176 3.960 0.001 0.000 0.292 93 G HA3 0.215 4.176 3.960 0.001 0.000 0.292 93 G C -0.332 174.646 174.900 0.130 0.000 1.308 93 G CA -0.534 44.640 45.100 0.123 0.000 0.964 93 G HN 0.683 nan 8.290 nan 0.000 0.484 94 K N -0.757 119.834 120.400 0.319 0.000 2.103 94 K HA -0.026 4.295 4.320 0.001 0.000 0.204 94 K C 1.331 177.964 176.600 0.054 0.000 1.052 94 K CA 1.768 58.186 56.287 0.218 0.000 0.945 94 K CB 0.205 32.880 32.500 0.293 0.000 0.722 94 K HN 0.630 nan 8.250 nan 0.000 0.443 95 E N -1.040 119.192 120.200 0.054 0.000 2.794 95 E HA 0.072 4.423 4.350 0.001 0.000 0.203 95 E C -0.161 176.441 176.600 0.003 0.000 0.953 95 E CA 0.356 56.768 56.400 0.020 0.000 1.284 95 E CB 0.436 30.160 29.700 0.041 0.000 1.077 95 E HN 0.231 nan 8.360 nan 0.000 0.508 96 G N 0.342 109.140 108.800 -0.004 0.000 2.731 96 G HA2 0.098 4.059 3.960 0.001 0.000 0.686 96 G HA3 0.098 4.059 3.960 0.001 0.000 0.686 96 G C 0.775 175.664 174.900 -0.018 0.000 1.395 96 G CA 0.223 45.310 45.100 -0.021 0.000 0.870 96 G HN 1.226 nan 8.290 nan 0.000 0.591 97 G N -0.096 108.688 108.800 -0.027 0.000 2.341 97 G HA2 -0.061 3.899 3.960 0.001 0.000 0.292 97 G HA3 -0.061 3.899 3.960 0.001 0.000 0.292 97 G C 0.200 175.077 174.900 -0.038 0.000 1.021 97 G CA 1.538 46.622 45.100 -0.026 0.000 0.905 97 G HN 1.275 nan 8.290 nan 0.000 0.508 98 E N -0.000 120.155 120.200 -0.074 0.000 2.216 98 E HA 0.590 4.941 4.350 0.001 0.000 0.279 98 E C -0.442 176.042 176.600 -0.193 0.000 0.997 98 E CA -0.660 55.624 56.400 -0.193 0.000 0.817 98 E CB 1.413 30.966 29.700 -0.246 0.000 1.096 98 E HN 0.188 nan 8.360 nan 0.000 0.393 99 D N 1.603 121.891 120.400 -0.185 0.000 2.819 99 D HA 0.539 5.180 4.640 0.001 0.000 0.232 99 D C -1.446 174.924 176.300 0.116 0.000 1.160 99 D CA -0.430 53.522 54.000 -0.081 0.000 0.858 99 D CB 0.930 41.726 40.800 -0.008 0.000 1.610 99 D HN 0.344 nan 8.370 nan 0.000 0.481 100 F N -0.312 119.590 119.950 -0.080 0.000 3.306 100 F HA 0.646 5.174 4.527 0.001 0.000 0.326 100 F C -1.498 174.276 175.800 -0.044 0.000 1.169 100 F CA -1.081 56.917 58.000 -0.003 0.000 0.883 100 F CB 0.338 39.500 39.000 0.270 0.000 1.505 100 F HN 0.069 nan 8.300 nan 0.000 0.504 101 V N 1.772 121.778 119.914 0.155 0.000 2.716 101 V HA 0.642 4.763 4.120 0.001 0.000 0.304 101 V C -0.580 175.603 176.094 0.148 0.000 1.053 101 V CA -0.705 61.596 62.300 0.002 0.000 0.984 101 V CB 1.702 33.514 31.823 -0.019 0.000 1.021 101 V HN 0.737 nan 8.190 nan 0.000 0.467 102 I N 0.880 121.476 120.570 0.044 0.000 2.722 102 I HA 0.822 4.992 4.170 0.001 0.000 0.295 102 I C 0.126 176.293 176.117 0.083 0.000 1.161 102 I CA 0.342 61.720 61.300 0.130 0.000 1.032 102 I CB 2.053 40.050 38.000 -0.005 0.000 1.244 102 I HN 0.893 nan 8.210 nan 0.000 0.421 103 G N 4.710 113.554 108.800 0.074 0.000 2.452 103 G HA2 0.300 4.261 3.960 0.001 0.000 0.224 103 G HA3 0.300 4.261 3.960 0.001 0.000 0.224 103 G C -2.015 172.771 174.900 -0.191 0.000 1.208 103 G CA -0.524 44.596 45.100 0.033 0.000 0.946 103 G HN 0.396 nan 8.290 nan 0.000 0.481 104 F N 0.116 120.087 119.950 0.035 0.000 2.608 104 F HA 0.769 5.297 4.527 0.001 0.000 0.309 104 F C 0.187 176.123 175.800 0.226 0.000 1.103 104 F CA -0.670 57.397 58.000 0.111 0.000 0.954 104 F CB 2.752 41.816 39.000 0.107 0.000 1.267 104 F HN 0.519 nan 8.300 nan 0.000 0.444 105 R N 1.558 122.304 120.500 0.409 0.000 2.732 105 R HA 0.495 4.836 4.340 0.001 0.000 0.278 105 R C -1.093 175.341 176.300 0.223 0.000 0.976 105 R CA -0.543 55.734 56.100 0.297 0.000 0.963 105 R CB 1.361 31.750 30.300 0.148 0.000 1.150 105 R HN 0.789 nan 8.270 nan 0.000 0.478 106 D N 1.243 121.645 120.400 0.003 0.000 2.720 106 D HA 0.387 5.027 4.640 0.001 0.000 0.232 106 D C -1.122 175.077 176.300 -0.167 0.000 1.173 106 D CA -0.521 53.348 54.000 -0.218 0.000 1.082 106 D CB 0.861 41.247 40.800 -0.690 0.000 1.235 106 D HN 0.340 nan 8.370 nan 0.000 0.636 107 K N -0.552 119.700 120.400 -0.245 0.000 2.545 107 K HA 0.467 4.787 4.320 0.001 0.000 0.291 107 K C -2.345 174.033 176.600 -0.369 0.000 1.093 107 K CA -0.446 55.661 56.287 -0.299 0.000 1.012 107 K CB 1.203 33.559 32.500 -0.241 0.000 1.354 107 K HN 0.284 nan 8.250 nan 0.000 0.460 108 V N 4.976 124.637 119.914 -0.422 0.000 2.711 108 V HA 0.270 4.391 4.120 0.001 0.000 0.304 108 V C -0.495 175.399 176.094 -0.333 0.000 1.097 108 V CA -0.610 61.487 62.300 -0.338 0.000 0.906 108 V CB 1.671 33.368 31.823 -0.209 0.000 1.015 108 V HN 0.759 nan 8.190 nan 0.000 0.427 109 Y N 1.822 122.077 120.300 -0.075 0.000 2.301 109 Y HA -0.000 4.551 4.550 0.001 0.000 0.295 109 Y C 2.069 177.931 175.900 -0.064 0.000 1.119 109 Y CA 1.183 59.242 58.100 -0.068 0.000 1.162 109 Y CB 0.036 38.466 38.460 -0.050 0.000 1.046 109 Y HN 0.705 nan 8.280 nan 0.000 0.538 110 E N 0.525 120.781 120.200 0.094 0.000 2.097 110 E HA -0.201 4.150 4.350 0.001 0.000 0.196 110 E C 1.024 177.628 176.600 0.007 0.000 1.000 110 E CA 0.942 57.369 56.400 0.045 0.000 0.804 110 E CB -0.142 29.578 29.700 0.034 0.000 0.740 110 E HN 0.142 nan 8.360 nan 0.000 0.454 111 R N 0.588 121.059 120.500 -0.048 0.000 2.390 111 R HA 0.143 4.484 4.340 0.001 0.000 0.291 111 R C 0.263 176.465 176.300 -0.163 0.000 1.070 111 R CA -0.120 55.922 56.100 -0.097 0.000 1.014 111 R CB 0.778 30.959 30.300 -0.199 0.000 1.007 111 R HN -0.018 nan 8.270 nan 0.000 0.466 112 V N 4.385 124.245 119.914 -0.089 0.000 3.379 112 V HA -0.045 4.075 4.120 0.001 0.000 0.249 112 V C 0.849 176.895 176.094 -0.080 0.000 1.184 112 V CA 0.151 62.419 62.300 -0.053 0.000 1.106 112 V CB -0.521 31.318 31.823 0.028 0.000 0.826 112 V HN 0.881 nan 8.190 nan 0.000 0.465 113 Y N 1.261 121.553 120.300 -0.013 0.000 2.506 113 Y HA 0.653 5.204 4.550 0.001 0.000 0.333 113 Y C 0.539 176.428 175.900 -0.019 0.000 1.177 113 Y CA -0.394 57.698 58.100 -0.013 0.000 1.292 113 Y CB -0.443 38.012 38.460 -0.008 0.000 1.124 113 Y HN 0.143 nan 8.280 nan 0.000 0.507 114 G N -0.161 108.340 108.800 -0.499 0.000 2.282 114 G HA2 0.149 4.109 3.960 0.001 0.000 0.274 114 G HA3 0.149 4.109 3.960 0.001 0.000 0.274 114 G C -1.160 173.506 174.900 -0.390 0.000 1.718 114 G CA -0.567 44.296 45.100 -0.396 0.000 0.927 114 G HN 0.105 nan 8.290 nan 0.000 0.733 115 L N 0.444 121.516 121.223 -0.253 0.000 2.453 115 L HA 0.466 4.807 4.340 0.001 0.000 0.190 115 L C 1.240 177.963 176.870 -0.245 0.000 1.093 115 L CA 1.476 56.168 54.840 -0.247 0.000 0.834 115 L CB -0.533 41.410 42.059 -0.193 0.000 1.090 115 L HN 0.713 nan 8.230 nan 0.000 0.489 116 E N 0.632 120.722 120.200 -0.183 0.000 2.216 116 E HA 0.506 4.857 4.350 0.001 0.000 0.279 116 E C -0.763 175.786 176.600 -0.086 0.000 0.997 116 E CA -0.256 56.060 56.400 -0.139 0.000 0.817 116 E CB 2.075 31.717 29.700 -0.097 0.000 1.096 116 E HN 0.140 nan 8.360 nan 0.000 0.393 117 I N 1.075 121.624 120.570 -0.035 0.000 2.892 117 I HA 0.378 4.549 4.170 0.001 0.000 0.306 117 I C -0.586 175.670 176.117 0.232 0.000 1.078 117 I CA -1.152 60.196 61.300 0.081 0.000 1.032 117 I CB 1.977 40.054 38.000 0.128 0.000 1.229 117 I HN 0.300 nan 8.210 nan 0.000 0.435 118 D N 2.296 122.820 120.400 0.206 0.000 2.185 118 D HA 0.490 5.130 4.640 0.001 0.000 0.247 118 D C -0.865 175.525 176.300 0.150 0.000 1.027 118 D CA -0.202 53.926 54.000 0.213 0.000 0.861 118 D CB 2.673 43.536 40.800 0.105 0.000 1.202 118 D HN 0.181 nan 8.370 nan 0.000 0.453 119 V N 1.522 121.448 119.914 0.020 0.000 2.581 119 V HA 0.694 4.814 4.120 0.001 0.000 0.303 119 V C -0.703 175.369 176.094 -0.036 0.000 1.041 119 V CA 0.085 62.300 62.300 -0.142 0.000 0.907 119 V CB 1.894 33.393 31.823 -0.539 0.000 0.994 119 V HN 0.563 nan 8.190 nan 0.000 0.442 120 T N 4.306 118.842 114.554 -0.031 0.000 2.952 120 T HA 0.555 4.906 4.350 0.001 0.000 0.305 120 T C -0.800 173.890 174.700 -0.016 0.000 1.064 120 T CA -0.224 61.873 62.100 -0.005 0.000 1.008 120 T CB 1.577 70.442 68.868 -0.004 0.000 1.078 120 T HN 1.004 nan 8.240 nan 0.000 0.459 121 T N 1.219 115.757 114.554 -0.027 0.000 2.916 121 T HA 0.661 5.011 4.350 0.001 0.000 0.292 121 T C -0.947 173.707 174.700 -0.077 0.000 1.064 121 T CA -0.548 61.532 62.100 -0.034 0.000 1.011 121 T CB 1.118 69.963 68.868 -0.038 0.000 1.152 121 T HN 0.327 nan 8.240 nan 0.000 0.510 122 V N 6.463 126.343 119.914 -0.055 0.000 2.408 122 V HA 0.195 4.316 4.120 0.001 0.000 0.267 122 V C 2.119 178.160 176.094 -0.089 0.000 1.047 122 V CA -0.673 61.551 62.300 -0.126 0.000 0.937 122 V CB 0.301 32.080 31.823 -0.073 0.000 0.999 122 V HN 0.849 nan 8.190 nan 0.000 0.472 123 I N 2.746 123.154 120.570 -0.269 0.000 2.399 123 I HA -0.182 3.989 4.170 0.001 0.000 0.254 123 I C 2.347 178.471 176.117 0.012 0.000 1.146 123 I CA 1.874 63.096 61.300 -0.129 0.000 1.412 123 I CB -1.791 36.034 38.000 -0.292 0.000 1.076 123 I HN 0.724 nan 8.210 nan 0.000 0.432 124 S N 2.626 118.286 115.700 -0.066 0.000 2.406 124 S HA -0.357 4.114 4.470 0.001 0.000 0.242 124 S C 1.753 176.370 174.600 0.028 0.000 1.079 124 S CA 2.678 60.867 58.200 -0.018 0.000 1.133 124 S CB -0.976 62.214 63.200 -0.016 0.000 1.005 124 S HN 0.739 nan 8.310 nan 0.000 0.443 125 N N -1.039 117.710 118.700 0.082 0.000 2.430 125 N HA -0.089 4.651 4.740 0.001 0.000 0.186 125 N C 0.921 176.284 175.510 -0.245 0.000 1.032 125 N CA 1.574 54.601 53.050 -0.038 0.000 0.893 125 N CB -0.161 38.333 38.487 0.012 0.000 0.957 125 N HN 0.629 nan 8.380 nan 0.000 0.442 126 Y N -0.637 119.655 120.300 -0.014 0.000 2.430 126 Y HA 0.330 4.880 4.550 0.000 0.000 0.248 126 Y C -0.146 175.753 175.900 -0.002 0.000 1.108 126 Y CA -0.528 57.577 58.100 0.010 0.000 1.264 126 Y CB 1.078 39.563 38.460 0.042 0.000 1.172 126 Y HN -0.209 nan 8.280 nan 0.000 0.520 127 V N -1.078 118.894 119.914 0.097 0.000 3.167 127 V HA 0.269 4.389 4.120 0.001 0.000 0.293 127 V C -0.504 175.595 176.094 0.008 0.000 1.379 127 V CA -1.353 60.972 62.300 0.042 0.000 1.019 127 V CB 1.727 33.577 31.823 0.045 0.000 1.115 127 V HN -0.044 nan 8.190 nan 0.000 0.442 128 T N 1.724 116.277 114.554 -0.003 0.000 2.909 128 T HA 0.648 4.999 4.350 0.001 0.000 0.286 128 T C -0.177 174.514 174.700 -0.014 0.000 1.002 128 T CA -0.595 61.498 62.100 -0.012 0.000 1.074 128 T CB 1.624 70.484 68.868 -0.014 0.000 0.984 128 T HN 0.787 nan 8.240 nan 0.000 0.495 129 V N 1.300 121.199 119.914 -0.024 0.000 2.394 129 V HA 0.684 4.805 4.120 0.001 0.000 0.282 129 V C 0.621 176.688 176.094 -0.045 0.000 1.031 129 V CA -1.008 61.272 62.300 -0.034 0.000 0.881 129 V CB 0.584 32.387 31.823 -0.034 0.000 0.982 129 V HN 1.095 nan 8.190 nan 0.000 0.451 130 T N 0.039 114.553 114.554 -0.065 0.000 2.952 130 T HA 0.310 4.661 4.350 0.001 0.000 0.286 130 T C 0.650 175.267 174.700 -0.139 0.000 1.024 130 T CA -0.281 61.769 62.100 -0.083 0.000 1.029 130 T CB 1.454 70.281 68.868 -0.069 0.000 1.094 130 T HN 0.662 nan 8.240 nan 0.000 0.515 131 T N 2.394 116.866 114.554 -0.137 0.000 3.816 131 T HA 0.150 4.500 4.350 0.001 0.000 0.256 131 T C -0.324 174.200 174.700 -0.294 0.000 1.117 131 T CA 0.308 62.287 62.100 -0.201 0.000 0.973 131 T CB -0.952 67.822 68.868 -0.156 0.000 1.070 131 T HN 0.603 nan 8.240 nan 0.000 0.604 132 D N -0.955 119.259 120.400 -0.311 0.000 2.655 132 D HA 0.195 4.836 4.640 0.001 0.000 0.229 132 D C -0.829 175.273 176.300 -0.332 0.000 1.229 132 D CA -0.785 53.012 54.000 -0.338 0.000 0.807 132 D CB 1.421 42.133 40.800 -0.146 0.000 1.514 132 D HN 0.233 nan 8.370 nan 0.000 0.444 133 W N 1.150 122.306 121.300 -0.240 0.000 2.209 133 W HA 0.178 4.839 4.660 0.002 0.000 0.344 133 W C 0.797 177.245 176.519 -0.118 0.000 1.285 133 W CA 0.281 57.431 57.345 -0.324 0.000 1.267 133 W CB 0.469 29.549 29.460 -0.633 0.000 1.167 133 W HN 0.160 nan 8.180 nan 0.000 0.574 134 Q N 2.177 122.170 119.800 0.323 0.000 2.997 134 Q HA -0.059 4.282 4.340 0.001 0.000 0.205 134 Q C -0.622 175.497 176.000 0.197 0.000 0.797 134 Q CA -0.505 55.413 55.803 0.191 0.000 1.218 134 Q CB 0.281 29.073 28.738 0.090 0.000 1.630 134 Q HN 0.485 nan 8.270 nan 0.000 0.582 135 H N 1.486 120.625 119.070 0.115 0.000 2.913 135 H HA 0.482 5.040 4.556 0.003 0.000 0.365 135 H C -0.974 174.300 175.328 -0.090 0.000 1.155 135 H CA 1.067 57.129 56.048 0.024 0.000 1.417 135 H CB 1.283 31.059 29.762 0.024 0.000 1.386 135 H HN 0.413 nan 8.280 nan 0.000 0.614 136 V N 3.714 123.622 119.914 -0.010 0.000 3.167 136 V HA 0.345 4.466 4.120 0.001 0.000 0.293 136 V C -1.605 174.447 176.094 -0.069 0.000 1.379 136 V CA -0.834 61.463 62.300 -0.004 0.000 1.019 136 V CB 2.308 34.085 31.823 -0.078 0.000 1.115 136 V HN 0.810 nan 8.190 nan 0.000 0.442 137 K N 5.139 125.624 120.400 0.140 0.000 2.376 137 K HA 0.660 4.981 4.320 0.001 0.000 0.257 137 K C -1.241 175.585 176.600 0.375 0.000 0.939 137 K CA -0.554 55.907 56.287 0.290 0.000 0.809 137 K CB 1.831 34.521 32.500 0.316 0.000 1.121 137 K HN 0.647 nan 8.250 nan 0.000 0.425 138 I N 4.937 125.715 120.570 0.346 0.000 2.354 138 I HA 0.244 4.415 4.170 0.001 0.000 0.286 138 I C -2.129 174.090 176.117 0.169 0.000 1.007 138 I CA -2.644 58.761 61.300 0.176 0.000 1.167 138 I CB 1.295 39.287 38.000 -0.013 0.000 1.320 138 I HN 0.274 nan 8.210 nan 0.000 0.458 139 P HA -0.068 nan 4.420 nan 0.000 0.255 139 P C 0.681 177.940 177.300 -0.070 0.000 1.173 139 P CA 0.005 63.017 63.100 -0.146 0.000 0.780 139 P CB 0.849 32.526 31.700 -0.038 0.000 0.758 140 L N 4.506 125.677 121.223 -0.087 0.000 1.948 140 L HA -0.161 4.180 4.340 0.001 0.000 0.212 140 L C 2.563 179.383 176.870 -0.084 0.000 1.074 140 L CA 1.712 56.509 54.840 -0.072 0.000 0.753 140 L CB -1.404 40.625 42.059 -0.050 0.000 0.888 140 L HN 0.572 nan 8.230 nan 0.000 0.432 141 R N -0.307 120.149 120.500 -0.074 0.000 2.483 141 R HA -0.358 3.983 4.340 0.001 0.000 0.258 141 R C 1.593 177.866 176.300 -0.045 0.000 0.899 141 R CA 2.669 58.734 56.100 -0.057 0.000 0.200 141 R CB -1.529 28.730 30.300 -0.068 0.000 0.589 141 R HN 0.477 nan 8.270 nan 0.000 0.226 142 D N 0.342 120.729 120.400 -0.023 0.000 2.092 142 D HA -0.142 4.498 4.640 0.001 0.000 0.193 142 D C 2.145 178.433 176.300 -0.019 0.000 0.994 142 D CA 1.699 55.706 54.000 0.011 0.000 0.828 142 D CB -0.519 40.337 40.800 0.093 0.000 0.963 142 D HN 0.280 nan 8.370 nan 0.000 0.450 143 L N 0.191 121.383 121.223 -0.052 0.000 1.937 143 L HA -0.091 4.250 4.340 0.001 0.000 0.213 143 L C 2.479 179.250 176.870 -0.164 0.000 1.077 143 L CA 1.132 55.904 54.840 -0.112 0.000 0.758 143 L CB -0.550 41.421 42.059 -0.146 0.000 0.888 143 L HN -0.044 nan 8.230 nan 0.000 0.433 144 M N -0.046 119.432 119.600 -0.204 0.000 2.771 144 M HA -0.101 4.380 4.480 0.001 0.000 0.246 144 M C 0.196 176.445 176.300 -0.085 0.000 1.054 144 M CA 1.165 56.322 55.300 -0.239 0.000 1.068 144 M CB -0.638 31.856 32.600 -0.176 0.000 1.452 144 M HN 0.144 nan 8.290 nan 0.000 0.549 145 K N 1.824 122.181 120.400 -0.072 0.000 2.646 145 K HA 0.427 4.748 4.320 0.001 0.000 0.210 145 K C -1.259 175.329 176.600 -0.020 0.000 1.020 145 K CA -0.187 56.086 56.287 -0.024 0.000 1.040 145 K CB 0.672 33.165 32.500 -0.012 0.000 1.253 145 K HN 0.187 nan 8.250 nan 0.000 0.532 146 I N 1.191 121.756 120.570 -0.009 0.000 2.714 146 I HA 0.147 4.318 4.170 0.001 0.000 0.274 146 I C 0.346 176.477 176.117 0.023 0.000 1.261 146 I CA -1.006 60.296 61.300 0.004 0.000 1.008 146 I CB 0.918 38.918 38.000 0.001 0.000 1.289 146 I HN 0.383 nan 8.210 nan 0.000 0.529 147 N N 1.885 120.601 118.700 0.026 0.000 2.328 147 N HA -0.430 4.311 4.740 0.001 0.000 0.230 147 N C 1.051 176.584 175.510 0.039 0.000 1.344 147 N CA 2.087 55.154 53.050 0.028 0.000 0.865 147 N CB -1.232 37.258 38.487 0.005 0.000 1.288 147 N HN 0.882 nan 8.380 nan 0.000 0.616 148 N N -0.192 118.545 118.700 0.061 0.000 2.571 148 N HA 0.011 4.752 4.740 0.001 0.000 0.189 148 N C 1.392 177.011 175.510 0.182 0.000 1.154 148 N CA 1.273 54.376 53.050 0.087 0.000 0.907 148 N CB -0.389 38.155 38.487 0.094 0.000 0.977 148 N HN 0.783 nan 8.380 nan 0.000 0.449 149 G N -0.675 108.237 108.800 0.187 0.000 2.231 149 G HA2 -0.237 3.723 3.960 0.001 0.000 0.206 149 G HA3 -0.237 3.723 3.960 0.001 0.000 0.206 149 G C -0.195 174.821 174.900 0.193 0.000 0.996 149 G CA -0.172 45.065 45.100 0.228 0.000 0.645 149 G HN 0.329 nan 8.290 nan 0.000 0.498 150 F N 2.787 122.770 119.950 0.056 0.000 2.579 150 F HA 0.323 4.851 4.527 0.001 0.000 0.397 150 F C 0.562 176.365 175.800 0.005 0.000 1.027 150 F CA 0.647 58.660 58.000 0.021 0.000 1.217 150 F CB 0.677 39.683 39.000 0.009 0.000 0.986 150 F HN 0.083 nan 8.300 nan 0.000 0.551 151 D N 8.757 128.864 120.400 -0.489 0.000 2.499 151 D HA 0.204 4.844 4.640 0.001 0.000 0.225 151 D C -1.985 174.126 176.300 -0.315 0.000 1.124 151 D CA -1.924 51.903 54.000 -0.288 0.000 0.938 151 D CB 0.909 41.583 40.800 -0.210 0.000 1.014 151 D HN 0.259 nan 8.370 nan 0.000 0.517 152 P HA -0.032 nan 4.420 nan 0.000 0.252 152 P C 0.712 177.994 177.300 -0.030 0.000 1.265 152 P CA 0.330 63.458 63.100 0.047 0.000 0.775 152 P CB -0.081 31.725 31.700 0.177 0.000 1.128 153 S N -2.672 112.985 115.700 -0.072 0.000 2.578 153 S HA 0.261 4.731 4.470 0.001 0.000 0.231 153 S C 0.875 175.434 174.600 -0.069 0.000 0.994 153 S CA -0.175 57.992 58.200 -0.054 0.000 0.956 153 S CB -0.222 62.958 63.200 -0.034 0.000 0.870 153 S HN -0.075 nan 8.310 nan 0.000 0.494 154 S N 0.857 116.487 115.700 -0.117 0.000 3.093 154 S HA 0.296 4.767 4.470 0.001 0.000 0.251 154 S C -0.197 174.326 174.600 -0.128 0.000 0.905 154 S CA -0.383 57.749 58.200 -0.113 0.000 1.124 154 S CB 0.829 63.942 63.200 -0.145 0.000 1.124 154 S HN 0.345 nan 8.310 nan 0.000 0.574 155 V N 3.106 122.971 119.914 -0.081 0.000 2.763 155 V HA 0.092 4.213 4.120 0.001 0.000 0.306 155 V C 1.804 177.950 176.094 0.086 0.000 1.059 155 V CA 1.244 63.562 62.300 0.030 0.000 1.138 155 V CB 0.895 32.811 31.823 0.155 0.000 0.940 155 V HN 0.701 nan 8.190 nan 0.000 0.489 156 T N -0.553 114.065 114.554 0.105 0.000 3.056 156 T HA 0.169 4.520 4.350 0.001 0.000 0.243 156 T C 0.434 175.176 174.700 0.070 0.000 0.995 156 T CA 0.603 62.768 62.100 0.108 0.000 1.091 156 T CB 0.244 69.198 68.868 0.143 0.000 0.990 156 T HN 0.842 nan 8.240 nan 0.000 0.464 157 C N 0.597 119.945 119.300 0.079 0.000 3.321 157 C HA 0.848 5.309 4.460 0.001 0.000 0.329 157 C C -0.738 174.201 174.990 -0.084 0.000 1.394 157 C CA -1.868 57.129 59.018 -0.035 0.000 1.291 157 C CB 0.662 28.295 27.740 -0.178 0.000 1.606 157 C HN 0.636 nan 8.230 nan 0.000 0.463 158 L N 1.529 122.566 121.223 -0.311 0.000 2.439 158 L HA 0.875 5.216 4.340 0.001 0.000 0.261 158 L C -0.496 176.104 176.870 -0.450 0.000 1.153 158 L CA 0.297 54.795 54.840 -0.569 0.000 0.808 158 L CB 1.074 42.758 42.059 -0.624 0.000 1.126 158 L HN 0.729 nan 8.230 nan 0.000 0.460 159 V N 3.130 122.821 119.914 -0.371 0.000 2.851 159 V HA 0.511 4.632 4.120 0.001 0.000 0.307 159 V C -1.237 175.043 176.094 0.309 0.000 1.129 159 V CA -0.466 61.755 62.300 -0.133 0.000 0.932 159 V CB 1.632 33.450 31.823 -0.008 0.000 1.024 159 V HN 0.534 nan 8.190 nan 0.000 0.426 160 F N 1.886 121.890 119.950 0.089 0.000 2.539 160 F HA 0.813 5.341 4.527 0.001 0.000 0.318 160 F C 0.378 176.267 175.800 0.147 0.000 1.135 160 F CA -1.241 56.907 58.000 0.246 0.000 0.915 160 F CB 2.162 41.369 39.000 0.346 0.000 1.176 160 F HN 0.553 nan 8.300 nan 0.000 0.440 161 S N 1.442 117.137 115.700 -0.007 0.000 2.632 161 S HA 0.503 4.973 4.470 0.001 0.000 0.289 161 S C -0.692 173.071 174.600 -1.395 0.000 1.115 161 S CA -1.257 56.561 58.200 -0.638 0.000 0.889 161 S CB 2.608 65.665 63.200 -0.239 0.000 1.116 161 S HN 0.538 nan 8.310 nan 0.000 0.486 162 K N 0.268 119.544 120.400 -1.875 0.000 2.489 162 K HA 0.053 4.374 4.320 0.001 0.000 0.278 162 K C 0.596 176.954 176.600 -0.403 0.000 1.000 162 K CA 0.130 55.655 56.287 -1.269 0.000 1.012 162 K CB 0.495 32.498 32.500 -0.827 0.000 0.903 162 K HN 0.788 nan 8.250 nan 0.000 0.485 163 R N 3.339 123.761 120.500 -0.131 0.000 2.049 163 R HA 0.091 4.431 4.340 0.001 0.000 0.202 163 R C -0.224 175.920 176.300 -0.261 0.000 1.306 163 R CA 0.805 56.765 56.100 -0.234 0.000 1.107 163 R CB -0.132 29.971 30.300 -0.328 0.000 0.996 163 R HN 0.579 nan 8.270 nan 0.000 0.469 164 Y N 0.660 121.052 120.300 0.155 0.000 2.361 164 Y HA 0.471 5.021 4.550 0.001 0.000 0.332 164 Y C 1.085 177.108 175.900 0.206 0.000 1.101 164 Y CA -0.990 57.195 58.100 0.142 0.000 1.137 164 Y CB 1.657 40.184 38.460 0.111 0.000 1.207 164 Y HN 0.403 nan 8.280 nan 0.000 0.463 165 A N 1.211 124.236 122.820 0.341 0.000 2.183 165 A HA -0.214 4.106 4.320 0.001 0.000 0.224 165 A C 0.391 178.134 177.584 0.266 0.000 1.169 165 A CA 1.789 53.983 52.037 0.262 0.000 0.674 165 A CB -0.745 18.365 19.000 0.184 0.000 0.812 165 A HN 0.715 nan 8.150 nan 0.000 0.481 166 D N 0.442 121.035 120.400 0.322 0.000 2.233 166 D HA 0.336 4.977 4.640 0.001 0.000 0.240 166 D C -2.651 173.851 176.300 0.336 0.000 1.074 166 D CA -1.380 52.775 54.000 0.259 0.000 0.838 166 D CB 0.830 41.741 40.800 0.184 0.000 1.124 166 D HN 0.085 nan 8.370 nan 0.000 0.475 167 P HA -0.073 nan 4.420 nan 0.000 0.259 167 P C -0.625 176.835 177.300 0.266 0.000 1.155 167 P CA 0.731 63.908 63.100 0.130 0.000 0.759 167 P CB -0.029 31.710 31.700 0.066 0.000 0.753 168 F N -0.779 119.128 119.950 -0.071 0.000 3.122 168 F HA 0.693 5.220 4.527 0.001 0.000 0.325 168 F C -0.951 174.756 175.800 -0.156 0.000 1.162 168 F CA -0.942 57.017 58.000 -0.069 0.000 0.876 168 F CB 0.881 39.867 39.000 -0.022 0.000 1.429 168 F HN 0.146 nan 8.300 nan 0.000 0.484 169 T N 0.395 114.932 114.554 -0.029 0.000 2.773 169 T HA 0.845 5.196 4.350 0.001 0.000 0.278 169 T C -1.526 173.195 174.700 0.035 0.000 1.011 169 T CA -0.823 61.072 62.100 -0.342 0.000 1.014 169 T CB 2.107 70.724 68.868 -0.419 0.000 1.293 169 T HN 0.842 nan 8.240 nan 0.000 0.554 170 V N -0.229 119.471 119.914 -0.356 0.000 3.216 170 V HA 0.375 4.496 4.120 0.001 0.000 0.273 170 V C -1.716 174.277 176.094 -0.168 0.000 1.664 170 V CA -0.956 61.371 62.300 0.045 0.000 1.021 170 V CB 2.015 33.927 31.823 0.148 0.000 1.250 170 V HN 0.850 nan 8.190 nan 0.000 0.463 171 W N 1.512 122.727 121.300 -0.141 0.000 2.894 171 W HA 0.776 5.436 4.660 0.001 0.000 0.345 171 W C -1.095 175.459 176.519 0.058 0.000 1.152 171 W CA -0.640 56.722 57.345 0.028 0.000 1.089 171 W CB 2.064 31.583 29.460 0.099 0.000 1.454 171 W HN 0.445 nan 8.180 nan 0.000 0.589 172 F N 0.408 120.658 119.950 0.499 0.000 2.626 172 F HA 0.482 5.009 4.527 0.001 0.000 0.311 172 F C 0.049 176.041 175.800 0.321 0.000 1.088 172 F CA -0.560 57.642 58.000 0.337 0.000 0.949 172 F CB 2.379 41.355 39.000 -0.041 0.000 1.322 172 F HN 0.028 nan 8.300 nan 0.000 0.461 173 S N 0.692 116.706 115.700 0.524 0.000 2.547 173 S HA 0.409 4.880 4.470 0.001 0.000 0.270 173 S C -1.650 173.201 174.600 0.419 0.000 1.150 173 S CA -0.587 57.886 58.200 0.454 0.000 0.850 173 S CB 1.302 64.691 63.200 0.316 0.000 1.118 173 S HN 0.758 nan 8.310 nan 0.000 0.461 174 D N 1.275 121.958 120.400 0.471 0.000 2.812 174 D HA -0.155 4.485 4.640 0.001 0.000 0.237 174 D C -0.902 175.615 176.300 0.361 0.000 1.162 174 D CA 0.673 54.878 54.000 0.341 0.000 0.740 174 D CB -1.098 39.812 40.800 0.182 0.000 1.000 174 D HN 0.395 nan 8.370 nan 0.000 0.416 175 I N 2.177 122.968 120.570 0.369 0.000 2.312 175 I HA 0.282 4.453 4.170 0.001 0.000 0.291 175 I C 0.698 176.952 176.117 0.228 0.000 1.031 175 I CA 0.157 61.629 61.300 0.287 0.000 1.293 175 I CB 0.841 38.857 38.000 0.026 0.000 1.403 175 I HN 0.108 nan 8.210 nan 0.000 0.484 176 K N 6.650 127.211 120.400 0.268 0.000 2.536 176 K HA 0.634 4.955 4.320 0.001 0.000 0.269 176 K C -1.366 175.377 176.600 0.238 0.000 0.965 176 K CA -0.859 55.553 56.287 0.208 0.000 0.860 176 K CB 2.232 34.843 32.500 0.186 0.000 1.423 176 K HN 0.186 nan 8.250 nan 0.000 0.438 177 I N 1.457 122.132 120.570 0.175 0.000 2.396 177 I HA 0.300 4.471 4.170 0.001 0.000 0.292 177 I C -0.221 176.007 176.117 0.186 0.000 0.999 177 I CA -0.440 60.965 61.300 0.174 0.000 1.310 177 I CB 0.923 38.956 38.000 0.055 0.000 1.404 177 I HN 0.663 nan 8.210 nan 0.000 0.496 178 T N 3.121 117.835 114.554 0.267 0.000 2.907 178 T HA 0.586 4.936 4.350 0.001 0.000 0.292 178 T C 0.121 175.057 174.700 0.393 0.000 1.043 178 T CA -0.585 61.689 62.100 0.290 0.000 1.003 178 T CB 2.721 71.712 68.868 0.205 0.000 1.084 178 T HN 0.758 nan 8.240 nan 0.000 0.483 179 S N 0.243 116.155 115.700 0.353 0.000 4.297 179 S HA 0.705 5.176 4.470 0.001 0.000 0.226 179 S C -1.538 173.172 174.600 0.184 0.000 1.134 179 S CA -0.247 58.134 58.200 0.301 0.000 1.591 179 S CB 0.660 63.992 63.200 0.220 0.000 1.393 179 S HN 1.010 nan 8.310 nan 0.000 0.727 180 E N 0.000 120.261 120.200 0.102 0.000 2.725 180 E HA 0.000 4.351 4.350 0.001 0.000 0.291 180 E CA 0.000 56.434 56.400 0.056 0.000 0.976 180 E CB 0.000 29.741 29.700 0.069 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440