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 1w7s_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGITH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.578 174.600 -0.037 0.000 1.055 2 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 2 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 3 K N 0.510 120.889 120.400 -0.034 0.000 2.097 3 K HA 0.011 4.331 4.320 0.000 0.000 0.205 3 K C 2.168 178.758 176.600 -0.018 0.000 1.050 3 K CA 1.398 57.667 56.287 -0.030 0.000 0.938 3 K CB -0.847 31.631 32.500 -0.037 0.000 0.718 3 K HN 0.772 nan 8.250 nan 0.000 0.442 4 G N 1.924 110.723 108.800 -0.001 0.000 2.450 4 G HA2 -0.311 3.649 3.960 0.000 0.000 0.220 4 G HA3 -0.311 3.649 3.960 0.000 0.000 0.220 4 G C 1.351 176.354 174.900 0.172 0.000 1.130 4 G CA 0.791 45.930 45.100 0.065 0.000 0.760 4 G HN 0.439 nan 8.290 nan 0.000 0.557 5 E N 0.233 120.493 120.200 0.099 0.000 2.171 5 E HA -0.192 4.158 4.350 0.000 0.000 0.197 5 E C 2.101 178.800 176.600 0.164 0.000 0.997 5 E CA 1.087 57.562 56.400 0.126 0.000 0.810 5 E CB -0.027 29.683 29.700 0.017 0.000 0.738 5 E HN 0.341 nan 8.360 nan 0.000 0.467 6 E N 0.284 120.526 120.200 0.070 0.000 2.268 6 E HA -0.122 4.228 4.350 0.000 0.000 0.195 6 E C 2.081 178.674 176.600 -0.012 0.000 0.995 6 E CA 0.488 56.902 56.400 0.024 0.000 0.836 6 E CB -0.071 29.618 29.700 -0.019 0.000 0.763 6 E HN 0.443 nan 8.360 nan 0.000 0.491 7 L N -0.676 120.507 121.223 -0.067 0.000 2.551 7 L HA -0.029 4.311 4.340 0.000 0.000 0.228 7 L C 1.127 177.786 176.870 -0.353 0.000 1.153 7 L CA 0.509 55.162 54.840 -0.311 0.000 0.851 7 L CB -0.186 41.496 42.059 -0.629 0.000 0.959 7 L HN 0.012 nan 8.230 nan 0.000 0.451 8 F N -1.548 118.435 119.950 0.055 0.000 2.683 8 F HA 0.056 4.583 4.527 0.000 0.000 0.306 8 F C 2.194 178.053 175.800 0.099 0.000 1.102 8 F CA 0.109 58.172 58.000 0.105 0.000 1.244 8 F CB -0.133 38.894 39.000 0.045 0.000 1.029 8 F HN -0.014 nan 8.300 nan 0.000 0.545 9 T N -2.565 112.092 114.554 0.172 0.000 3.035 9 T HA 0.202 4.552 4.350 0.000 0.000 0.268 9 T C 1.235 176.009 174.700 0.123 0.000 1.109 9 T CA 0.825 62.998 62.100 0.121 0.000 1.119 9 T CB -0.225 68.684 68.868 0.068 0.000 0.900 9 T HN 0.201 nan 8.240 nan 0.000 0.503 10 G N 0.416 109.296 108.800 0.133 0.000 3.209 10 G HA2 0.566 4.526 3.960 0.000 0.000 0.236 10 G HA3 0.566 4.526 3.960 0.000 0.000 0.236 10 G C -1.094 173.912 174.900 0.177 0.000 1.329 10 G CA -0.798 44.383 45.100 0.135 0.000 1.015 10 G HN 0.202 nan 8.290 nan 0.000 0.571 11 V N 0.210 120.207 119.914 0.138 0.000 2.508 11 V HA 0.372 4.492 4.120 0.000 0.000 0.281 11 V C -0.113 176.051 176.094 0.117 0.000 1.041 11 V CA -0.221 62.152 62.300 0.122 0.000 1.016 11 V CB 1.002 32.864 31.823 0.066 0.000 0.984 11 V HN 0.372 nan 8.190 nan 0.000 0.478 12 V N 7.624 127.629 119.914 0.152 0.000 2.487 12 V HA 0.391 4.511 4.120 0.000 0.000 0.298 12 V C -2.372 173.763 176.094 0.069 0.000 1.028 12 V CA -2.058 60.346 62.300 0.174 0.000 0.860 12 V CB 1.999 34.041 31.823 0.365 0.000 0.991 12 V HN 0.724 nan 8.190 nan 0.000 0.427 13 P HA 0.369 nan 4.420 nan 0.000 0.271 13 P C -0.763 176.522 177.300 -0.025 0.000 1.216 13 P CA 0.112 63.201 63.100 -0.018 0.000 0.776 13 P CB 0.672 32.369 31.700 -0.005 0.000 0.881 14 I N 2.553 123.076 120.570 -0.077 0.000 2.569 14 I HA 0.390 4.560 4.170 0.000 0.000 0.296 14 I C -0.511 175.565 176.117 -0.068 0.000 1.028 14 I CA -0.883 60.379 61.300 -0.064 0.000 1.082 14 I CB 1.707 39.639 38.000 -0.113 0.000 1.264 14 I HN 0.005 nan 8.210 nan 0.000 0.429 15 L N 5.994 127.196 121.223 -0.034 0.000 2.381 15 L HA 0.654 4.994 4.340 0.000 0.000 0.268 15 L C -0.642 176.242 176.870 0.022 0.000 0.997 15 L CA -0.813 54.011 54.840 -0.026 0.000 0.818 15 L CB 2.127 44.178 42.059 -0.015 0.000 1.310 15 L HN 0.245 nan 8.230 nan 0.000 0.416 16 V N 2.512 122.451 119.914 0.041 0.000 2.588 16 V HA 0.571 4.691 4.120 0.000 0.000 0.304 16 V C -0.533 175.636 176.094 0.126 0.000 1.042 16 V CA -0.738 61.643 62.300 0.134 0.000 0.877 16 V CB 2.560 34.544 31.823 0.269 0.000 0.996 16 V HN 0.650 nan 8.190 nan 0.000 0.425 17 E N 4.447 124.731 120.200 0.141 0.000 2.256 17 E HA 0.561 4.911 4.350 0.000 0.000 0.268 17 E C -1.660 175.033 176.600 0.155 0.000 0.877 17 E CA -0.685 55.791 56.400 0.126 0.000 0.757 17 E CB 2.955 32.701 29.700 0.078 0.000 1.183 17 E HN 0.444 nan 8.360 nan 0.000 0.418 18 L N 2.816 124.142 121.223 0.172 0.000 2.409 18 L HA 0.546 4.886 4.340 0.000 0.000 0.272 18 L C -1.228 175.656 176.870 0.024 0.000 0.980 18 L CA -0.529 54.398 54.840 0.145 0.000 0.826 18 L CB 1.764 44.015 42.059 0.321 0.000 1.268 18 L HN 0.370 nan 8.230 nan 0.000 0.407 19 D N 3.128 123.485 120.400 -0.072 0.000 2.349 19 D HA 0.670 5.310 4.640 0.000 0.000 0.232 19 D C -0.371 175.715 176.300 -0.356 0.000 1.071 19 D CA 0.075 53.968 54.000 -0.178 0.000 0.832 19 D CB 1.853 42.590 40.800 -0.104 0.000 1.086 19 D HN 0.850 nan 8.370 nan 0.000 0.504 20 G N 2.004 110.367 108.800 -0.728 0.000 2.481 20 G HA2 0.485 4.445 3.960 0.000 0.000 0.315 20 G HA3 0.485 4.445 3.960 0.000 0.000 0.315 20 G C -1.354 173.037 174.900 -0.847 0.000 1.231 20 G CA -0.577 43.842 45.100 -1.136 0.000 0.968 20 G HN 0.407 nan 8.290 nan 0.000 0.482 21 D N 0.824 120.966 120.400 -0.430 0.000 2.478 21 D HA 0.348 4.989 4.640 0.000 0.000 0.240 21 D C -1.261 175.053 176.300 0.024 0.000 1.364 21 D CA -0.235 53.689 54.000 -0.128 0.000 0.987 21 D CB 1.895 42.639 40.800 -0.093 0.000 1.328 21 D HN 0.161 nan 8.370 nan 0.000 0.584 22 V N 5.201 125.221 119.914 0.176 0.000 2.378 22 V HA 0.391 4.511 4.120 0.000 0.000 0.288 22 V C 0.950 177.163 176.094 0.200 0.000 1.016 22 V CA -0.743 61.660 62.300 0.172 0.000 0.840 22 V CB 1.112 32.983 31.823 0.080 0.000 0.994 22 V HN 0.778 nan 8.190 nan 0.000 0.431 23 N N 4.043 122.854 118.700 0.184 0.000 2.708 23 N HA -0.267 4.473 4.740 0.000 0.000 0.249 23 N C 1.197 176.654 175.510 -0.089 0.000 1.097 23 N CA 0.666 53.782 53.050 0.111 0.000 0.710 23 N CB -0.574 38.028 38.487 0.191 0.000 1.032 23 N HN 1.336 nan 8.380 nan 0.000 0.551 24 G N -0.827 107.932 108.800 -0.069 0.000 2.253 24 G HA2 -0.314 3.646 3.960 0.000 0.000 0.251 24 G HA3 -0.314 3.646 3.960 0.000 0.000 0.251 24 G C -0.125 174.683 174.900 -0.154 0.000 0.998 24 G CA 0.540 45.556 45.100 -0.141 0.000 0.621 24 G HN 0.704 nan 8.290 nan 0.000 0.524 25 H N 2.002 121.107 119.070 0.058 0.000 2.944 25 H HA 0.486 5.042 4.556 0.000 0.000 0.278 25 H C 0.628 176.052 175.328 0.161 0.000 1.083 25 H CA 0.244 56.343 56.048 0.086 0.000 1.479 25 H CB 0.581 30.379 29.762 0.060 0.000 1.486 25 H HN 0.245 nan 8.280 nan 0.000 0.493 26 K N 4.177 124.697 120.400 0.201 0.000 2.143 26 K HA 0.408 4.728 4.320 0.000 0.000 0.272 26 K C -0.723 176.016 176.600 0.232 0.000 1.001 26 K CA -0.574 55.778 56.287 0.107 0.000 0.915 26 K CB 1.288 33.803 32.500 0.024 0.000 1.047 26 K HN 0.507 nan 8.250 nan 0.000 0.458 27 F N -2.479 117.466 119.950 -0.008 0.000 2.741 27 F HA 0.523 5.050 4.527 0.000 0.000 0.311 27 F C -1.250 174.551 175.800 0.003 0.000 1.149 27 F CA -0.952 57.041 58.000 -0.011 0.000 0.930 27 F CB 1.418 40.390 39.000 -0.046 0.000 1.312 27 F HN 0.249 nan 8.300 nan 0.000 0.450 28 S N 1.020 116.840 115.700 0.199 0.000 2.541 28 S HA 0.823 5.293 4.470 0.000 0.000 0.280 28 S C -1.484 173.263 174.600 0.245 0.000 1.112 28 S CA -0.757 57.517 58.200 0.123 0.000 0.925 28 S CB 2.105 65.346 63.200 0.069 0.000 1.067 28 S HN 0.657 nan 8.310 nan 0.000 0.479 29 V N 2.087 122.156 119.914 0.257 0.000 2.656 29 V HA 0.623 4.743 4.120 0.000 0.000 0.307 29 V C -0.441 175.776 176.094 0.205 0.000 1.051 29 V CA -0.615 61.861 62.300 0.293 0.000 0.893 29 V CB 2.202 34.276 31.823 0.419 0.000 0.999 29 V HN 0.864 nan 8.190 nan 0.000 0.426 30 S N 2.089 117.888 115.700 0.165 0.000 2.472 30 S HA 0.857 5.327 4.470 0.000 0.000 0.303 30 S C 0.174 174.807 174.600 0.054 0.000 1.099 30 S CA -0.461 57.797 58.200 0.096 0.000 1.077 30 S CB 1.827 65.061 63.200 0.056 0.000 1.031 30 S HN 1.133 nan 8.310 nan 0.000 0.487 31 G N 1.328 110.118 108.800 -0.016 0.000 2.563 31 G HA2 0.754 4.714 3.960 0.000 0.000 0.302 31 G HA3 0.754 4.714 3.960 0.000 0.000 0.302 31 G C -1.467 173.272 174.900 -0.267 0.000 1.301 31 G CA -0.841 44.084 45.100 -0.292 0.000 0.965 31 G HN 0.699 nan 8.290 nan 0.000 0.480 32 E N -0.480 119.497 120.200 -0.372 0.000 2.412 32 E HA 0.801 5.151 4.350 0.000 0.000 0.279 32 E C -0.104 176.318 176.600 -0.296 0.000 0.984 32 E CA -0.771 55.475 56.400 -0.256 0.000 0.788 32 E CB 2.045 31.645 29.700 -0.166 0.000 1.277 32 E HN 1.354 nan 8.360 nan 0.000 0.455 33 G N 0.742 109.409 108.800 -0.222 0.000 2.452 33 G HA2 0.358 4.318 3.960 0.000 0.000 0.224 33 G HA3 0.358 4.318 3.960 0.000 0.000 0.224 33 G C -1.669 173.118 174.900 -0.189 0.000 1.208 33 G CA -0.109 44.862 45.100 -0.216 0.000 0.946 33 G HN 0.884 nan 8.290 nan 0.000 0.481 34 E N -1.317 118.748 120.200 -0.224 0.000 2.407 34 E HA 0.609 4.959 4.350 0.000 0.000 0.279 34 E C -0.575 175.790 176.600 -0.392 0.000 1.012 34 E CA -0.836 55.418 56.400 -0.242 0.000 0.800 34 E CB 1.769 31.385 29.700 -0.141 0.000 1.276 34 E HN 1.320 nan 8.360 nan 0.000 0.452 35 G N 0.306 108.774 108.800 -0.555 0.000 2.524 35 G HA2 0.480 4.440 3.960 0.000 0.000 0.310 35 G HA3 0.480 4.440 3.960 0.000 0.000 0.310 35 G C -1.553 173.286 174.900 -0.102 0.000 1.279 35 G CA -0.468 44.152 45.100 -0.800 0.000 0.974 35 G HN 0.423 nan 8.290 nan 0.000 0.484 36 D N 1.316 121.783 120.400 0.112 0.000 2.400 36 D HA 0.437 5.077 4.640 0.000 0.000 0.272 36 D C 1.221 177.741 176.300 0.366 0.000 1.220 36 D CA -0.104 54.069 54.000 0.290 0.000 0.897 36 D CB 1.154 42.108 40.800 0.258 0.000 1.134 36 D HN 0.374 nan 8.370 nan 0.000 0.507 37 A N 1.717 124.818 122.820 0.468 0.000 2.070 37 A HA -0.132 4.188 4.320 0.000 0.000 0.220 37 A C 2.010 179.685 177.584 0.152 0.000 1.159 37 A CA 1.513 53.751 52.037 0.334 0.000 0.656 37 A CB -0.338 18.828 19.000 0.275 0.000 0.800 37 A HN 0.492 nan 8.150 nan 0.000 0.453 38 T N -1.233 113.358 114.554 0.061 0.000 2.803 38 T HA -0.175 4.175 4.350 0.000 0.000 0.269 38 T C 1.085 175.482 174.700 -0.505 0.000 1.052 38 T CA 1.891 63.836 62.100 -0.257 0.000 1.136 38 T CB -0.402 68.222 68.868 -0.406 0.000 0.864 38 T HN 0.720 nan 8.240 nan 0.000 0.467 39 Y N -0.316 120.077 120.300 0.156 0.000 2.481 39 Y HA 0.440 4.990 4.550 0.000 0.000 0.247 39 Y C 1.689 177.725 175.900 0.227 0.000 1.151 39 Y CA -0.457 57.750 58.100 0.179 0.000 1.238 39 Y CB 0.209 38.780 38.460 0.185 0.000 1.179 39 Y HN 0.212 nan 8.280 nan 0.000 0.524 40 G N 1.736 110.699 108.800 0.271 0.000 2.273 40 G HA2 -0.347 3.613 3.960 0.000 0.000 0.280 40 G HA3 -0.347 3.613 3.960 0.000 0.000 0.280 40 G C 0.001 175.024 174.900 0.206 0.000 1.047 40 G CA 0.553 45.797 45.100 0.240 0.000 0.869 40 G HN 0.383 nan 8.290 nan 0.000 0.502 41 K N -0.420 120.065 120.400 0.140 0.000 2.324 41 K HA 0.796 5.116 4.320 0.000 0.000 0.253 41 K C -0.290 176.215 176.600 -0.157 0.000 0.932 41 K CA -1.074 55.135 56.287 -0.131 0.000 0.799 41 K CB 1.053 33.455 32.500 -0.163 0.000 1.154 41 K HN 0.143 nan 8.250 nan 0.000 0.425 42 L N 2.681 123.755 121.223 -0.249 0.000 2.381 42 L HA 0.528 4.868 4.340 0.000 0.000 0.268 42 L C -0.807 175.921 176.870 -0.236 0.000 0.997 42 L CA -0.828 53.864 54.840 -0.248 0.000 0.818 42 L CB 2.477 44.433 42.059 -0.172 0.000 1.310 42 L HN 0.826 nan 8.230 nan 0.000 0.416 43 T N 1.061 115.479 114.554 -0.228 0.000 2.881 43 T HA 0.792 5.142 4.350 0.000 0.000 0.291 43 T C -0.804 173.764 174.700 -0.220 0.000 0.990 43 T CA -0.638 61.344 62.100 -0.195 0.000 0.976 43 T CB 1.177 69.939 68.868 -0.176 0.000 0.970 43 T HN 0.352 nan 8.240 nan 0.000 0.438 44 L N 1.974 123.058 121.223 -0.231 0.000 2.445 44 L HA 0.671 5.011 4.340 0.000 0.000 0.262 44 L C -0.652 175.916 176.870 -0.504 0.000 0.974 44 L CA -0.989 53.603 54.840 -0.413 0.000 0.822 44 L CB 2.874 44.673 42.059 -0.434 0.000 1.339 44 L HN 0.661 nan 8.230 nan 0.000 0.409 45 K N 2.064 122.068 120.400 -0.660 0.000 2.345 45 K HA 0.685 5.005 4.320 0.000 0.000 0.255 45 K C -1.830 174.313 176.600 -0.762 0.000 0.934 45 K CA -0.420 55.556 56.287 -0.518 0.000 0.801 45 K CB 1.465 33.799 32.500 -0.278 0.000 1.137 45 K HN 0.300 nan 8.250 nan 0.000 0.424 46 F N 4.221 124.045 119.950 -0.209 0.000 2.495 46 F HA 0.520 5.047 4.527 0.000 0.000 0.327 46 F C -0.067 175.667 175.800 -0.110 0.000 1.103 46 F CA -0.991 56.873 58.000 -0.227 0.000 0.949 46 F CB 1.455 40.233 39.000 -0.369 0.000 1.142 46 F HN 0.166 nan 8.300 nan 0.000 0.457 47 I N 2.170 122.880 120.570 0.234 0.000 2.466 47 I HA 0.149 4.319 4.170 0.000 0.000 0.289 47 I C -0.659 175.708 176.117 0.418 0.000 1.026 47 I CA -0.675 60.796 61.300 0.284 0.000 1.078 47 I CB 1.664 39.740 38.000 0.127 0.000 1.249 47 I HN 0.613 nan 8.210 nan 0.000 0.429 48 C N 6.369 125.987 119.300 0.529 0.000 2.520 48 C HA 0.211 4.671 4.460 0.000 0.000 0.369 48 C C 1.841 176.965 174.990 0.223 0.000 1.244 48 C CA -0.058 59.169 59.018 0.347 0.000 1.677 48 C CB -0.983 26.907 27.740 0.249 0.000 2.324 48 C HN 0.955 nan 8.230 nan 0.000 0.557 49 T N 0.636 115.299 114.554 0.182 0.000 3.100 49 T HA -0.049 4.301 4.350 0.000 0.000 0.253 49 T C 1.210 175.972 174.700 0.103 0.000 1.118 49 T CA 1.123 63.297 62.100 0.123 0.000 1.058 49 T CB -0.345 68.583 68.868 0.100 0.000 0.953 49 T HN 0.823 nan 8.240 nan 0.000 0.515 50 T N -2.115 112.510 114.554 0.119 0.000 3.086 50 T HA 0.610 4.960 4.350 0.000 0.000 0.250 50 T C 1.300 176.050 174.700 0.083 0.000 1.074 50 T CA 0.140 62.300 62.100 0.099 0.000 0.988 50 T CB 0.105 69.046 68.868 0.122 0.000 0.988 50 T HN 0.833 nan 8.240 nan 0.000 0.530 51 G N 1.553 110.404 108.800 0.084 0.000 2.348 51 G HA2 -0.046 3.915 3.960 0.000 0.000 0.199 51 G HA3 -0.046 3.915 3.960 0.000 0.000 0.199 51 G C -1.342 173.588 174.900 0.051 0.000 1.235 51 G CA -0.950 44.187 45.100 0.062 0.000 1.264 51 G HN 0.374 nan 8.290 nan 0.000 0.543 52 K N 0.613 121.017 120.400 0.007 0.000 2.322 52 K HA 0.392 4.712 4.320 0.000 0.000 0.283 52 K C -0.069 176.454 176.600 -0.128 0.000 1.042 52 K CA -0.537 55.726 56.287 -0.041 0.000 0.958 52 K CB 1.735 34.191 32.500 -0.072 0.000 0.984 52 K HN 0.425 nan 8.250 nan 0.000 0.473 53 L N 6.836 127.926 121.223 -0.223 0.000 2.462 53 L HA 0.045 4.385 4.340 0.000 0.000 0.272 53 L C -1.497 175.115 176.870 -0.430 0.000 1.166 53 L CA -0.802 53.735 54.840 -0.505 0.000 0.880 53 L CB 0.606 42.129 42.059 -0.894 0.000 1.142 53 L HN 0.506 nan 8.230 nan 0.000 0.473 54 P HA 0.010 nan 4.420 nan 0.000 0.245 54 P C -0.308 176.708 177.300 -0.474 0.000 1.206 54 P CA 0.456 63.312 63.100 -0.405 0.000 0.781 54 P CB 0.081 31.521 31.700 -0.433 0.000 0.994 55 V N -4.935 114.640 119.914 -0.565 0.000 3.074 55 V HA 0.726 4.846 4.120 0.000 0.000 0.314 55 V C -3.153 172.738 176.094 -0.337 0.000 1.117 55 V CA -3.376 58.598 62.300 -0.543 0.000 1.014 55 V CB 1.406 32.927 31.823 -0.504 0.000 1.057 55 V HN -0.339 nan 8.190 nan 0.000 0.438 56 P HA 0.221 nan 4.420 nan 0.000 0.271 56 P C -0.096 177.195 177.300 -0.015 0.000 1.216 56 P CA 0.141 63.228 63.100 -0.022 0.000 0.771 56 P CB 0.410 32.102 31.700 -0.013 0.000 0.864 57 W N 4.597 125.971 121.300 0.122 0.000 2.290 57 W HA -0.193 4.467 4.660 0.000 0.000 0.318 57 W C -0.640 175.966 176.519 0.146 0.000 1.248 57 W CA 1.660 59.104 57.345 0.166 0.000 1.263 57 W CB -2.556 27.078 29.460 0.290 0.000 1.147 57 W HN 0.541 nan 8.180 nan 0.000 0.494 58 P HA -0.189 nan 4.420 nan 0.000 0.219 58 P C 1.575 179.133 177.300 0.429 0.000 1.146 58 P CA 2.761 66.105 63.100 0.406 0.000 0.808 58 P CB -0.579 31.357 31.700 0.392 0.000 0.779 59 T N -3.681 110.980 114.554 0.178 0.000 3.051 59 T HA -0.035 4.315 4.350 0.000 0.000 0.269 59 T C 1.427 176.358 174.700 0.386 0.000 1.127 59 T CA 0.885 63.138 62.100 0.256 0.000 1.107 59 T CB -0.920 67.998 68.868 0.085 0.000 0.898 59 T HN 0.091 nan 8.240 nan 0.000 0.517 60 L N 0.118 121.429 121.223 0.145 0.000 2.664 60 L HA 0.277 4.617 4.340 0.000 0.000 0.233 60 L C 2.399 179.065 176.870 -0.341 0.000 1.113 60 L CA -0.152 54.555 54.840 -0.222 0.000 0.896 60 L CB 0.022 41.703 42.059 -0.630 0.000 1.163 60 L HN 0.097 nan 8.230 nan 0.000 0.497 61 V N 0.749 120.673 119.914 0.017 0.000 2.252 61 V HA -0.351 3.769 4.120 0.000 0.000 0.249 61 V C 2.797 178.913 176.094 0.036 0.000 1.056 61 V CA 2.858 65.159 62.300 0.002 0.000 1.022 61 V CB -0.959 30.749 31.823 -0.192 0.000 0.641 61 V HN 0.688 nan 8.190 nan 0.000 0.445 62 T N -3.420 111.228 114.554 0.158 0.000 2.867 62 T HA -0.190 4.160 4.350 0.000 0.000 0.268 62 T C 1.729 176.545 174.700 0.194 0.000 1.057 62 T CA 1.930 64.165 62.100 0.226 0.000 1.136 62 T CB -0.583 68.541 68.868 0.427 0.000 0.874 62 T HN 0.471 nan 8.240 nan 0.000 0.466 63 T N 1.401 116.000 114.554 0.074 0.000 2.770 63 T HA 0.209 4.559 4.350 0.000 0.000 0.263 63 T C 0.514 175.253 174.700 0.065 0.000 1.039 63 T CA 0.429 62.538 62.100 0.015 0.000 1.142 63 T CB -0.399 68.385 68.868 -0.141 0.000 0.868 63 T HN 0.288 nan 8.240 nan 0.000 0.435 69 Q N 0.423 120.201 119.800 -0.037 0.000 2.488 69 Q HA -0.051 4.289 4.340 0.000 0.000 0.211 69 Q C 2.093 177.761 176.000 -0.553 0.000 0.967 69 Q CA 1.587 57.119 55.803 -0.451 0.000 0.926 69 Q CB 0.017 28.162 28.738 -0.989 0.000 0.992 69 Q HN 1.126 nan 8.270 nan 0.000 0.506 70 C N -1.300 117.853 119.300 -0.246 0.000 2.422 70 C HA -0.050 4.410 4.460 0.000 0.000 0.286 70 C C 1.633 176.180 174.990 -0.739 0.000 1.412 70 C CA -0.173 58.595 59.018 -0.416 0.000 1.786 70 C CB -1.403 26.077 27.740 -0.434 0.000 1.835 70 C HN 0.270 nan 8.230 nan 0.000 0.533 71 F N 2.172 122.043 119.950 -0.131 0.000 2.797 71 F HA 0.195 4.722 4.527 0.000 0.000 0.302 71 F C 1.566 177.360 175.800 -0.010 0.000 1.130 71 F CA -0.033 57.947 58.000 -0.034 0.000 1.387 71 F CB -0.589 38.444 39.000 0.055 0.000 1.107 71 F HN 0.036 nan 8.300 nan 0.000 0.577 72 S N 1.023 116.763 115.700 0.067 0.000 2.558 72 S HA 0.019 4.489 4.470 0.000 0.000 0.288 72 S C 0.584 175.275 174.600 0.151 0.000 1.318 72 S CA -0.530 57.730 58.200 0.100 0.000 1.056 72 S CB 0.445 63.707 63.200 0.102 0.000 0.853 72 S HN 0.278 nan 8.310 nan 0.000 0.505 73 R N 2.090 122.649 120.500 0.098 0.000 2.248 73 R HA 0.133 4.473 4.340 0.000 0.000 0.328 73 R C -1.514 174.783 176.300 -0.005 0.000 1.067 73 R CA -0.105 56.042 56.100 0.078 0.000 0.924 73 R CB 0.078 30.415 30.300 0.062 0.000 1.013 73 R HN 0.572 nan 8.270 nan 0.000 0.454 74 Y N 6.651 126.930 120.300 -0.035 0.000 2.404 74 Y HA 0.288 4.838 4.550 0.000 0.000 0.344 74 Y C -1.748 174.097 175.900 -0.092 0.000 0.970 74 Y CA -2.384 55.670 58.100 -0.076 0.000 1.180 74 Y CB 1.246 39.660 38.460 -0.076 0.000 1.138 74 Y HN 0.600 nan 8.280 nan 0.000 0.510 75 P HA -0.063 nan 4.420 nan 0.000 0.269 75 P C 0.356 177.639 177.300 -0.029 0.000 1.211 75 P CA 0.230 63.315 63.100 -0.025 0.000 0.781 75 P CB 0.944 32.635 31.700 -0.015 0.000 0.877 76 D N 0.273 120.706 120.400 0.055 0.000 2.158 76 D HA -0.198 4.443 4.640 0.000 0.000 0.197 76 D C 1.579 177.906 176.300 0.046 0.000 0.995 76 D CA 1.477 55.507 54.000 0.051 0.000 0.846 76 D CB -0.537 40.303 40.800 0.067 0.000 0.941 76 D HN 0.619 nan 8.370 nan 0.000 0.456 77 H N -0.841 118.227 119.070 -0.003 0.000 2.555 77 H HA 0.113 4.669 4.556 0.000 0.000 0.269 77 H C 1.205 176.534 175.328 0.002 0.000 0.988 77 H CA 0.424 56.465 56.048 -0.012 0.000 1.178 77 H CB -0.291 29.453 29.762 -0.031 0.000 1.373 77 H HN 0.195 nan 8.280 nan 0.000 0.588 78 M N 0.388 119.761 119.600 -0.379 0.000 2.405 78 M HA 0.162 4.642 4.480 0.000 0.000 0.292 78 M C 1.333 177.669 176.300 0.060 0.000 1.111 78 M CA -0.105 55.095 55.300 -0.167 0.000 0.979 78 M CB 0.683 33.079 32.600 -0.339 0.000 1.426 78 M HN 0.009 nan 8.290 nan 0.000 0.509 79 K N 1.224 121.618 120.400 -0.010 0.000 2.283 79 K HA -0.109 4.211 4.320 0.000 0.000 0.202 79 K C 1.817 178.327 176.600 -0.151 0.000 1.048 79 K CA 0.965 57.219 56.287 -0.054 0.000 0.948 79 K CB -0.021 32.453 32.500 -0.043 0.000 0.742 79 K HN 0.469 nan 8.250 nan 0.000 0.458 80 R N -0.260 120.125 120.500 -0.191 0.000 2.323 80 R HA -0.041 4.300 4.340 0.000 0.000 0.198 80 R C 0.359 176.352 176.300 -0.512 0.000 0.988 80 R CA 1.094 56.991 56.100 -0.339 0.000 1.041 80 R CB -0.243 29.839 30.300 -0.364 0.000 0.926 80 R HN 0.273 nan 8.270 nan 0.000 0.476 81 H N -0.508 118.447 119.070 -0.191 0.000 2.594 81 H HA 0.169 4.725 4.556 0.000 0.000 0.279 81 H C -0.621 174.518 175.328 -0.314 0.000 1.042 81 H CA -0.317 55.611 56.048 -0.200 0.000 1.177 81 H CB 0.480 30.072 29.762 -0.283 0.000 1.524 81 H HN 0.145 nan 8.280 nan 0.000 0.537 82 D N 0.535 120.631 120.400 -0.506 0.000 2.494 82 D HA -0.059 4.581 4.640 0.000 0.000 0.217 82 D C 0.865 176.946 176.300 -0.366 0.000 1.153 82 D CA -0.410 53.095 54.000 -0.825 0.000 0.954 82 D CB -0.329 39.819 40.800 -1.087 0.000 1.034 82 D HN 0.214 nan 8.370 nan 0.000 0.518 83 F N 3.467 123.173 119.950 -0.405 0.000 2.134 83 F HA -0.162 4.365 4.527 0.000 0.000 0.299 83 F C 1.184 176.787 175.800 -0.328 0.000 1.097 83 F CA 1.411 59.171 58.000 -0.400 0.000 1.264 83 F CB -0.225 38.444 39.000 -0.551 0.000 1.001 83 F HN 0.218 nan 8.300 nan 0.000 0.479 84 F N 1.133 120.952 119.950 -0.218 0.000 2.069 84 F HA -0.163 4.364 4.527 0.000 0.000 0.298 84 F C 2.411 178.105 175.800 -0.178 0.000 1.113 84 F CA 1.889 59.777 58.000 -0.187 0.000 1.214 84 F CB -1.050 37.938 39.000 -0.020 0.000 0.978 84 F HN -0.138 nan 8.300 nan 0.000 0.474 85 K N 0.105 120.445 120.400 -0.100 0.000 2.217 85 K HA -0.098 4.222 4.320 0.000 0.000 0.202 85 K C 2.251 178.813 176.600 -0.065 0.000 1.051 85 K CA 1.365 57.564 56.287 -0.146 0.000 0.952 85 K CB -0.378 31.958 32.500 -0.274 0.000 0.736 85 K HN 0.323 nan 8.250 nan 0.000 0.453 86 S N 0.798 116.377 115.700 -0.202 0.000 2.423 86 S HA -0.055 4.415 4.470 0.000 0.000 0.231 86 S C 2.084 176.572 174.600 -0.186 0.000 1.014 86 S CA 0.849 58.934 58.200 -0.192 0.000 0.965 86 S CB -0.050 63.007 63.200 -0.239 0.000 0.785 86 S HN 0.256 nan 8.310 nan 0.000 0.495 87 A N 1.066 123.724 122.820 -0.270 0.000 2.167 87 A HA 0.387 4.707 4.320 0.000 0.000 0.214 87 A C 1.041 178.634 177.584 0.015 0.000 1.151 87 A CA 0.231 52.170 52.037 -0.163 0.000 0.735 87 A CB -0.341 18.531 19.000 -0.213 0.000 0.802 87 A HN 0.495 nan 8.150 nan 0.000 0.467 88 M N -0.111 119.540 119.600 0.085 0.000 2.291 88 M HA 0.231 4.711 4.480 0.000 0.000 0.324 88 M C -1.646 174.700 176.300 0.077 0.000 1.148 88 M CA -2.451 52.962 55.300 0.189 0.000 1.104 88 M CB 0.192 33.053 32.600 0.435 0.000 1.483 88 M HN -0.043 nan 8.290 nan 0.000 0.467 89 P HA -0.016 nan 4.420 nan 0.000 0.236 89 P C 0.377 177.777 177.300 0.167 0.000 1.177 89 P CA 0.984 64.166 63.100 0.137 0.000 0.773 89 P CB 0.237 31.892 31.700 -0.074 0.000 0.878 90 E N 0.382 120.634 120.200 0.087 0.000 2.153 90 E HA 0.140 4.490 4.350 0.000 0.000 0.194 90 E C 1.366 178.006 176.600 0.067 0.000 0.988 90 E CA 1.134 57.575 56.400 0.069 0.000 0.811 90 E CB -0.634 29.096 29.700 0.049 0.000 0.746 90 E HN 0.329 nan 8.360 nan 0.000 0.466 91 G N -0.397 108.443 108.800 0.068 0.000 2.610 91 G HA2 -0.079 3.881 3.960 0.000 0.000 0.304 91 G HA3 -0.079 3.881 3.960 0.000 0.000 0.304 91 G C -1.200 173.749 174.900 0.082 0.000 1.309 91 G CA -0.552 44.545 45.100 -0.006 0.000 0.906 91 G HN 0.276 nan 8.290 nan 0.000 0.521 92 Y N -2.923 117.455 120.300 0.129 0.000 2.562 92 Y HA 0.766 5.317 4.550 0.000 0.000 0.345 92 Y C -0.121 175.886 175.900 0.177 0.000 1.045 92 Y CA -1.669 56.541 58.100 0.182 0.000 1.028 92 Y CB 1.118 39.756 38.460 0.296 0.000 1.297 92 Y HN 0.728 nan 8.280 nan 0.000 0.463 93 V N 2.895 123.052 119.914 0.405 0.000 2.465 93 V HA 0.343 4.463 4.120 0.000 0.000 0.279 93 V C -0.415 175.910 176.094 0.385 0.000 1.045 93 V CA -0.441 62.042 62.300 0.304 0.000 0.938 93 V CB 1.186 33.126 31.823 0.195 0.000 0.986 93 V HN 0.850 nan 8.190 nan 0.000 0.467 94 Q N 3.792 123.802 119.800 0.350 0.000 2.327 94 Q HA 0.488 4.829 4.340 0.000 0.000 0.270 94 Q C -0.964 175.159 176.000 0.205 0.000 1.022 94 Q CA -0.491 55.503 55.803 0.319 0.000 0.773 94 Q CB 1.571 30.561 28.738 0.420 0.000 1.251 94 Q HN 0.813 nan 8.270 nan 0.000 0.457 95 E N 3.356 123.650 120.200 0.157 0.000 2.199 95 E HA 0.552 4.902 4.350 0.000 0.000 0.269 95 E C -0.997 175.661 176.600 0.098 0.000 0.899 95 E CA -0.794 55.672 56.400 0.110 0.000 0.772 95 E CB 2.078 31.829 29.700 0.086 0.000 1.155 95 E HN 0.429 nan 8.360 nan 0.000 0.408 96 R N 1.027 121.567 120.500 0.067 0.000 2.808 96 R HA 0.522 4.862 4.340 0.000 0.000 0.272 96 R C -0.990 175.289 176.300 -0.036 0.000 0.995 96 R CA -0.859 55.259 56.100 0.030 0.000 0.917 96 R CB 2.405 32.714 30.300 0.015 0.000 1.217 96 R HN 0.395 nan 8.270 nan 0.000 0.471 97 T N 2.398 116.902 114.554 -0.084 0.000 2.779 97 T HA 0.511 4.861 4.350 0.000 0.000 0.280 97 T C -0.045 174.406 174.700 -0.415 0.000 0.987 97 T CA -0.477 61.451 62.100 -0.288 0.000 0.966 97 T CB 0.911 69.540 68.868 -0.399 0.000 0.933 97 T HN 0.302 nan 8.240 nan 0.000 0.442 98 I N 3.546 123.788 120.570 -0.546 0.000 2.382 98 I HA 0.383 4.553 4.170 0.000 0.000 0.286 98 I C -0.975 174.700 176.117 -0.737 0.000 1.002 98 I CA -0.728 60.151 61.300 -0.700 0.000 1.135 98 I CB 1.012 38.537 38.000 -0.791 0.000 1.288 98 I HN 0.529 nan 8.210 nan 0.000 0.448 99 F N 6.192 125.914 119.950 -0.380 0.000 2.361 99 F HA 0.393 4.920 4.527 0.000 0.000 0.364 99 F C -0.089 175.499 175.800 -0.353 0.000 1.120 99 F CA -0.460 57.384 58.000 -0.259 0.000 1.102 99 F CB 0.476 39.403 39.000 -0.121 0.000 1.183 99 F HN 0.221 nan 8.300 nan 0.000 0.476 100 F N 3.252 123.193 119.950 -0.014 0.000 2.444 100 F HA 0.210 4.737 4.527 0.000 0.000 0.360 100 F C 0.823 176.627 175.800 0.007 0.000 1.106 100 F CA -0.768 57.230 58.000 -0.003 0.000 1.170 100 F CB 0.542 39.533 39.000 -0.016 0.000 1.113 100 F HN 0.338 nan 8.300 nan 0.000 0.521 101 K N 4.041 124.531 120.400 0.151 0.000 2.511 101 K HA -0.097 4.223 4.320 0.000 0.000 0.280 101 K C 0.143 176.790 176.600 0.079 0.000 1.008 101 K CA 0.418 56.756 56.287 0.084 0.000 1.050 101 K CB 0.198 32.732 32.500 0.058 0.000 0.889 101 K HN 0.732 nan 8.250 nan 0.000 0.484 102 D N 1.694 122.116 120.400 0.037 0.000 2.945 102 D HA -0.210 4.430 4.640 0.000 0.000 0.225 102 D C -0.391 175.915 176.300 0.011 0.000 1.158 102 D CA 1.377 55.388 54.000 0.018 0.000 0.805 102 D CB -0.538 40.275 40.800 0.022 0.000 1.098 102 D HN 0.710 nan 8.370 nan 0.000 0.426 103 D N -2.117 118.283 120.400 -0.000 0.000 3.103 103 D HA 0.519 5.159 4.640 0.000 0.000 0.337 103 D C 0.522 176.668 176.300 -0.256 0.000 1.356 103 D CA 0.250 54.206 54.000 -0.073 0.000 0.951 103 D CB 0.595 41.405 40.800 0.016 0.000 1.438 103 D HN 0.003 nan 8.370 nan 0.000 0.562 104 G N -0.730 107.596 108.800 -0.791 0.000 2.535 104 G HA2 0.494 4.454 3.960 0.000 0.000 0.282 104 G HA3 0.494 4.454 3.960 0.000 0.000 0.282 104 G C -0.451 173.946 174.900 -0.838 0.000 1.350 104 G CA -0.271 44.056 45.100 -1.288 0.000 1.039 104 G HN 0.653 nan 8.290 nan 0.000 0.509 105 N N -2.707 115.654 118.700 -0.565 0.000 2.229 105 N HA 0.468 5.208 4.740 0.000 0.000 0.298 105 N C -1.733 173.937 175.510 0.267 0.000 1.114 105 N CA -0.836 52.140 53.050 -0.123 0.000 0.776 105 N CB 1.614 39.904 38.487 -0.327 0.000 1.501 105 N HN 0.318 nan 8.380 nan 0.000 0.474 106 Y N 0.233 120.653 120.300 0.200 0.000 2.334 106 Y HA 0.467 5.017 4.550 0.000 0.000 0.328 106 Y C 0.130 175.986 175.900 -0.074 0.000 1.130 106 Y CA -0.966 57.214 58.100 0.134 0.000 1.163 106 Y CB 1.356 39.916 38.460 0.165 0.000 1.207 106 Y HN 0.398 nan 8.280 nan 0.000 0.471 107 K N 2.002 122.470 120.400 0.114 0.000 2.376 107 K HA 0.539 4.859 4.320 0.000 0.000 0.257 107 K C -0.652 175.960 176.600 0.020 0.000 0.939 107 K CA -0.675 55.619 56.287 0.011 0.000 0.809 107 K CB 1.785 34.278 32.500 -0.013 0.000 1.121 107 K HN 0.765 nan 8.250 nan 0.000 0.425 108 T N 0.017 114.582 114.554 0.018 0.000 2.893 108 T HA 0.533 4.883 4.350 0.000 0.000 0.291 108 T C -0.634 174.092 174.700 0.043 0.000 1.028 108 T CA -1.018 61.095 62.100 0.023 0.000 0.995 108 T CB 2.047 70.935 68.868 0.034 0.000 1.051 108 T HN 0.571 nan 8.240 nan 0.000 0.470 109 R N 1.093 121.620 120.500 0.045 0.000 2.575 109 R HA 0.730 5.070 4.340 0.000 0.000 0.293 109 R C -1.660 174.687 176.300 0.079 0.000 0.983 109 R CA -0.674 55.467 56.100 0.067 0.000 0.887 109 R CB 1.707 32.039 30.300 0.052 0.000 1.184 109 R HN 1.026 nan 8.270 nan 0.000 0.445 110 A N 3.574 126.462 122.820 0.113 0.000 2.449 110 A HA 0.472 4.792 4.320 0.000 0.000 0.302 110 A C -1.298 176.357 177.584 0.119 0.000 1.048 110 A CA -0.779 51.329 52.037 0.117 0.000 0.708 110 A CB 1.742 20.831 19.000 0.149 0.000 1.274 110 A HN 0.777 nan 8.150 nan 0.000 0.410 111 E N 0.785 121.032 120.200 0.079 0.000 2.151 111 E HA 0.508 4.858 4.350 0.000 0.000 0.275 111 E C -1.255 175.333 176.600 -0.020 0.000 0.936 111 E CA -0.671 55.755 56.400 0.042 0.000 0.777 111 E CB 2.170 31.892 29.700 0.036 0.000 1.108 111 E HN 0.327 nan 8.360 nan 0.000 0.401 112 V N 4.793 124.614 119.914 -0.155 0.000 2.350 112 V HA 0.387 4.507 4.120 0.000 0.000 0.285 112 V C -0.199 175.694 176.094 -0.336 0.000 1.014 112 V CA -0.549 61.576 62.300 -0.291 0.000 0.831 112 V CB 0.736 32.241 31.823 -0.530 0.000 1.000 112 V HN 0.674 nan 8.190 nan 0.000 0.433 113 K N 3.410 123.694 120.400 -0.193 0.000 2.607 113 K HA 0.558 4.878 4.320 0.000 0.000 0.287 113 K C -1.551 174.980 176.600 -0.115 0.000 0.996 113 K CA -0.906 55.320 56.287 -0.102 0.000 0.876 113 K CB 1.548 34.036 32.500 -0.020 0.000 1.496 113 K HN 0.201 nan 8.250 nan 0.000 0.415 114 F N 1.562 121.497 119.950 -0.025 0.000 2.443 114 F HA 0.202 4.729 4.527 0.000 0.000 0.353 114 F C 0.221 176.011 175.800 -0.016 0.000 1.101 114 F CA 0.326 58.311 58.000 -0.025 0.000 1.226 114 F CB 1.066 40.035 39.000 -0.052 0.000 1.140 114 F HN 0.381 nan 8.300 nan 0.000 0.557 115 E N 2.426 122.709 120.200 0.137 0.000 2.186 115 E HA 0.420 4.770 4.350 0.000 0.000 0.255 115 E C 0.591 177.253 176.600 0.103 0.000 0.881 115 E CA -0.307 56.148 56.400 0.091 0.000 0.752 115 E CB 1.394 31.120 29.700 0.043 0.000 1.176 115 E HN 0.845 nan 8.360 nan 0.000 0.421 116 G N 4.322 113.179 108.800 0.094 0.000 2.611 116 G HA2 -0.410 3.550 3.960 0.000 0.000 0.301 116 G HA3 -0.410 3.550 3.960 0.000 0.000 0.301 116 G C 0.660 175.642 174.900 0.137 0.000 1.233 116 G CA 0.631 45.778 45.100 0.077 0.000 0.993 116 G HN 0.737 nan 8.290 nan 0.000 0.553 117 D N 0.442 120.911 120.400 0.116 0.000 2.340 117 D HA 0.180 4.820 4.640 0.000 0.000 0.220 117 D C 0.957 177.406 176.300 0.247 0.000 1.039 117 D CA 1.299 55.391 54.000 0.155 0.000 0.866 117 D CB -0.250 40.590 40.800 0.067 0.000 0.913 117 D HN 0.415 nan 8.370 nan 0.000 0.523 118 T N 1.841 116.504 114.554 0.182 0.000 2.794 118 T HA 0.256 4.606 4.350 0.000 0.000 0.280 118 T C -0.260 174.365 174.700 -0.125 0.000 0.987 118 T CA -0.815 61.316 62.100 0.053 0.000 0.993 118 T CB 1.814 70.694 68.868 0.021 0.000 0.939 118 T HN 0.054 nan 8.240 nan 0.000 0.449 119 L N 5.543 126.587 121.223 -0.300 0.000 2.361 119 L HA 0.453 4.793 4.340 0.000 0.000 0.278 119 L C -0.890 175.886 176.870 -0.156 0.000 1.113 119 L CA 0.004 54.555 54.840 -0.483 0.000 0.849 119 L CB 0.276 42.142 42.059 -0.321 0.000 1.155 119 L HN 0.392 nan 8.230 nan 0.000 0.452 120 V N 5.978 125.807 119.914 -0.141 0.000 2.495 120 V HA 0.369 4.489 4.120 0.000 0.000 0.298 120 V C 0.165 176.248 176.094 -0.019 0.000 1.031 120 V CA -0.823 61.451 62.300 -0.044 0.000 0.871 120 V CB 1.827 33.635 31.823 -0.025 0.000 0.988 120 V HN 0.809 nan 8.190 nan 0.000 0.432 121 N N 4.495 123.221 118.700 0.043 0.000 2.564 121 N HA 0.418 5.158 4.740 0.000 0.000 0.248 121 N C -0.632 174.941 175.510 0.104 0.000 0.986 121 N CA -0.703 52.397 53.050 0.083 0.000 0.921 121 N CB 0.803 39.382 38.487 0.154 0.000 1.136 121 N HN 0.607 nan 8.380 nan 0.000 0.509 122 R N 3.641 124.188 120.500 0.078 0.000 2.295 122 R HA 0.481 4.821 4.340 0.000 0.000 0.324 122 R C -0.742 175.608 176.300 0.083 0.000 0.968 122 R CA -0.450 55.697 56.100 0.078 0.000 0.837 122 R CB 1.311 31.641 30.300 0.050 0.000 1.133 122 R HN 0.481 nan 8.270 nan 0.000 0.450 123 I N 1.302 121.927 120.570 0.091 0.000 2.608 123 I HA 0.299 4.469 4.170 0.000 0.000 0.295 123 I C -0.242 175.892 176.117 0.028 0.000 1.049 123 I CA -0.703 60.643 61.300 0.076 0.000 1.063 123 I CB 2.366 40.429 38.000 0.105 0.000 1.248 123 I HN 0.388 nan 8.210 nan 0.000 0.424 124 E N 5.638 125.841 120.200 0.006 0.000 2.171 124 E HA 0.640 4.990 4.350 0.000 0.000 0.271 124 E C -1.301 175.263 176.600 -0.060 0.000 0.916 124 E CA -0.778 55.599 56.400 -0.039 0.000 0.774 124 E CB 3.007 32.691 29.700 -0.026 0.000 1.128 124 E HN 0.412 nan 8.360 nan 0.000 0.403 125 L N 2.697 123.844 121.223 -0.128 0.000 2.385 125 L HA 0.538 4.878 4.340 0.000 0.000 0.273 125 L C -1.331 175.449 176.870 -0.150 0.000 0.990 125 L CA -0.750 53.999 54.840 -0.151 0.000 0.821 125 L CB 1.222 43.134 42.059 -0.245 0.000 1.279 125 L HN 0.216 nan 8.230 nan 0.000 0.412 126 K N 3.439 123.800 120.400 -0.065 0.000 2.463 126 K HA 0.642 4.962 4.320 0.000 0.000 0.255 126 K C -0.839 175.825 176.600 0.106 0.000 0.942 126 K CA -0.494 55.788 56.287 -0.007 0.000 0.814 126 K CB 1.794 34.298 32.500 0.007 0.000 1.122 126 K HN 0.786 nan 8.250 nan 0.000 0.425 127 G N 4.513 113.425 108.800 0.186 0.000 2.415 127 G HA2 0.705 4.665 3.960 0.000 0.000 0.327 127 G HA3 0.705 4.665 3.960 0.000 0.000 0.327 127 G C -0.396 174.766 174.900 0.437 0.000 1.182 127 G CA -0.701 44.702 45.100 0.504 0.000 0.924 127 G HN 0.633 nan 8.290 nan 0.000 0.470 128 I N -1.456 119.351 120.570 0.395 0.000 2.969 128 I HA 0.628 4.798 4.170 0.000 0.000 0.307 128 I C -0.608 175.522 176.117 0.022 0.000 1.149 128 I CA -1.013 60.411 61.300 0.206 0.000 1.008 128 I CB 2.682 40.735 38.000 0.089 0.000 1.232 128 I HN 0.467 nan 8.210 nan 0.000 0.435 129 D N 1.422 121.842 120.400 0.033 0.000 2.945 129 D HA -0.195 4.445 4.640 0.000 0.000 0.225 129 D C -0.606 175.598 176.300 -0.160 0.000 1.158 129 D CA 1.078 55.040 54.000 -0.063 0.000 0.805 129 D CB -1.276 39.468 40.800 -0.092 0.000 1.098 129 D HN 0.425 nan 8.370 nan 0.000 0.426 130 F N 0.911 120.875 119.950 0.022 0.000 2.418 130 F HA 0.211 4.738 4.527 0.000 0.000 0.341 130 F C 1.659 177.452 175.800 -0.011 0.000 1.120 130 F CA -0.033 57.961 58.000 -0.011 0.000 1.232 130 F CB 0.680 39.662 39.000 -0.031 0.000 1.175 130 F HN -0.391 nan 8.300 nan 0.000 0.569 131 K N 2.492 122.977 120.400 0.143 0.000 2.276 131 K HA 0.061 4.381 4.320 0.000 0.000 0.283 131 K C 0.799 177.441 176.600 0.070 0.000 1.044 131 K CA -0.454 55.877 56.287 0.074 0.000 0.944 131 K CB 0.896 33.419 32.500 0.039 0.000 1.012 131 K HN 0.518 nan 8.250 nan 0.000 0.472 132 E N 1.480 121.713 120.200 0.055 0.000 2.160 132 E HA -0.190 4.160 4.350 0.000 0.000 0.195 132 E C 0.027 176.631 176.600 0.007 0.000 0.991 132 E CA 1.516 57.940 56.400 0.040 0.000 0.810 132 E CB 0.058 29.785 29.700 0.044 0.000 0.742 132 E HN 0.539 nan 8.360 nan 0.000 0.466 133 D N -0.469 119.935 120.400 0.007 0.000 2.891 133 D HA 0.225 4.865 4.640 0.000 0.000 0.332 133 D C 0.095 176.390 176.300 -0.007 0.000 1.369 133 D CA -0.055 53.940 54.000 -0.007 0.000 0.827 133 D CB 0.360 41.160 40.800 -0.000 0.000 1.141 133 D HN 0.056 nan 8.370 nan 0.000 0.464 134 G N -0.578 108.219 108.800 -0.005 0.000 2.535 134 G HA2 -0.006 3.954 3.960 0.000 0.000 0.282 134 G HA3 -0.006 3.954 3.960 0.000 0.000 0.282 134 G C 0.915 175.791 174.900 -0.040 0.000 1.350 134 G CA -0.507 44.590 45.100 -0.005 0.000 1.039 134 G HN 0.221 nan 8.290 nan 0.000 0.509 135 N N -1.169 117.508 118.700 -0.038 0.000 2.309 135 N HA -0.095 4.645 4.740 0.000 0.000 0.182 135 N C 1.890 177.305 175.510 -0.158 0.000 1.018 135 N CA 0.506 53.518 53.050 -0.064 0.000 0.876 135 N CB -0.019 38.452 38.487 -0.027 0.000 0.972 135 N HN 0.347 nan 8.380 nan 0.000 0.434 136 I N 0.423 120.861 120.570 -0.221 0.000 2.272 136 I HA -0.104 4.066 4.170 0.000 0.000 0.235 136 I C 1.882 177.700 176.117 -0.498 0.000 1.071 136 I CA 0.858 61.913 61.300 -0.407 0.000 1.374 136 I CB -0.411 37.246 38.000 -0.571 0.000 1.121 136 I HN 0.047 nan 8.210 nan 0.000 0.420 137 L N 0.258 121.251 121.223 -0.385 0.000 2.201 137 L HA -0.068 4.272 4.340 0.000 0.000 0.212 137 L C 2.178 178.830 176.870 -0.362 0.000 1.105 137 L CA 1.188 55.783 54.840 -0.408 0.000 0.775 137 L CB -0.925 41.011 42.059 -0.204 0.000 0.913 137 L HN 0.418 nan 8.230 nan 0.000 0.440 138 G N -2.763 105.902 108.800 -0.225 0.000 2.920 138 G HA2 -0.093 3.867 3.960 0.000 0.000 0.208 138 G HA3 -0.093 3.867 3.960 0.000 0.000 0.208 138 G C 0.306 175.183 174.900 -0.040 0.000 1.159 138 G CA -0.243 44.796 45.100 -0.102 0.000 0.784 138 G HN 0.531 nan 8.290 nan 0.000 0.535 139 H N -0.401 118.608 119.070 -0.101 0.000 2.748 139 H HA -0.112 4.444 4.556 0.000 0.000 0.322 139 H C 0.848 176.150 175.328 -0.044 0.000 1.208 139 H CA 1.335 57.331 56.048 -0.086 0.000 1.151 139 H CB -1.230 28.481 29.762 -0.085 0.000 1.505 139 H HN 0.516 nan 8.280 nan 0.000 0.429 140 K N 0.401 120.813 120.400 0.020 0.000 2.358 140 K HA 0.256 4.576 4.320 0.000 0.000 0.200 140 K C 0.923 177.548 176.600 0.041 0.000 1.030 140 K CA -0.117 56.189 56.287 0.032 0.000 1.097 140 K CB 1.166 33.673 32.500 0.012 0.000 0.862 140 K HN 0.151 nan 8.250 nan 0.000 0.534 141 L N 2.383 123.628 121.223 0.038 0.000 2.349 141 L HA 0.173 4.513 4.340 0.000 0.000 0.275 141 L C 0.530 177.471 176.870 0.118 0.000 1.115 141 L CA -0.127 54.749 54.840 0.060 0.000 0.820 141 L CB 0.549 42.612 42.059 0.008 0.000 1.135 141 L HN 0.137 nan 8.230 nan 0.000 0.445 142 E N 1.279 121.556 120.200 0.127 0.000 2.408 142 E HA -0.052 4.298 4.350 0.000 0.000 0.259 142 E C -0.957 175.782 176.600 0.231 0.000 1.110 142 E CA -0.078 56.418 56.400 0.159 0.000 0.929 142 E CB 0.636 30.412 29.700 0.127 0.000 0.971 142 E HN 0.346 nan 8.360 nan 0.000 0.438 143 Y N 3.842 124.209 120.300 0.112 0.000 2.736 143 Y HA 0.119 4.669 4.550 0.000 0.000 0.339 143 Y C -0.829 175.156 175.900 0.142 0.000 1.301 143 Y CA -0.314 57.866 58.100 0.134 0.000 1.676 143 Y CB -0.751 37.764 38.460 0.092 0.000 1.725 143 Y HN 0.486 nan 8.280 nan 0.000 0.466 144 N N 0.493 119.237 118.700 0.074 0.000 3.277 144 N HA 0.436 5.176 4.740 0.000 0.000 0.278 144 N C -2.304 173.327 175.510 0.201 0.000 1.544 144 N CA -1.013 52.087 53.050 0.083 0.000 0.869 144 N CB 1.437 39.985 38.487 0.101 0.000 1.584 144 N HN 0.100 nan 8.380 nan 0.000 0.564 145 Y N -0.969 119.353 120.300 0.037 0.000 2.474 145 Y HA 0.429 4.979 4.550 0.000 0.000 0.326 145 Y C -1.467 174.464 175.900 0.053 0.000 1.160 145 Y CA -0.746 57.403 58.100 0.080 0.000 1.056 145 Y CB 1.716 40.218 38.460 0.071 0.000 1.330 145 Y HN 0.588 nan 8.280 nan 0.000 0.447 146 N N 1.344 120.003 118.700 -0.069 0.000 2.482 146 N HA 0.282 5.022 4.740 0.000 0.000 0.279 146 N C -0.853 174.540 175.510 -0.196 0.000 1.182 146 N CA -0.449 52.504 53.050 -0.162 0.000 0.969 146 N CB 1.919 40.209 38.487 -0.328 0.000 1.201 146 N HN 0.495 nan 8.380 nan 0.000 0.523 147 S N -0.305 115.234 115.700 -0.268 0.000 2.545 147 S HA 0.276 4.746 4.470 0.000 0.000 0.275 147 S C -0.987 173.332 174.600 -0.469 0.000 1.299 147 S CA -0.205 57.884 58.200 -0.185 0.000 1.048 147 S CB -0.053 63.094 63.200 -0.089 0.000 0.938 147 S HN 0.477 nan 8.310 nan 0.000 0.496 148 H N 1.978 121.048 119.070 -0.001 0.000 2.895 148 H HA 0.403 4.959 4.556 0.000 0.000 0.373 148 H C -0.734 174.569 175.328 -0.042 0.000 1.174 148 H CA -0.777 55.243 56.048 -0.048 0.000 1.144 148 H CB 1.209 30.919 29.762 -0.086 0.000 1.793 148 H HN 0.652 nan 8.280 nan 0.000 0.551 149 N N 0.639 119.393 118.700 0.089 0.000 2.419 149 N HA 0.361 5.101 4.740 0.000 0.000 0.277 149 N C -1.178 174.407 175.510 0.125 0.000 1.006 149 N CA -0.543 52.577 53.050 0.116 0.000 0.923 149 N CB 1.837 40.343 38.487 0.032 0.000 1.140 149 N HN 0.086 nan 8.380 nan 0.000 0.488 150 V N 3.756 123.730 119.914 0.100 0.000 2.333 150 V HA 0.165 4.285 4.120 0.000 0.000 0.274 150 V C -0.522 175.762 176.094 0.317 0.000 1.028 150 V CA -0.481 61.821 62.300 0.003 0.000 0.851 150 V CB -0.312 31.344 31.823 -0.279 0.000 1.000 150 V HN 0.625 nan 8.190 nan 0.000 0.456 151 Y N 5.262 125.625 120.300 0.105 0.000 2.336 151 Y HA 0.516 5.066 4.550 0.000 0.000 0.335 151 Y C 0.348 176.265 175.900 0.028 0.000 1.046 151 Y CA -0.566 57.575 58.100 0.068 0.000 1.198 151 Y CB 1.268 39.757 38.460 0.049 0.000 1.182 151 Y HN 0.460 nan 8.280 nan 0.000 0.502 152 I N 5.981 126.539 120.570 -0.021 0.000 2.465 152 I HA 0.392 4.562 4.170 0.000 0.000 0.291 152 I C -0.439 175.624 176.117 -0.090 0.000 1.014 152 I CA -0.748 60.488 61.300 -0.107 0.000 1.093 152 I CB 1.452 39.246 38.000 -0.345 0.000 1.267 152 I HN 0.543 nan 8.210 nan 0.000 0.431 153 M N 4.287 123.869 119.600 -0.029 0.000 2.572 153 M HA 0.802 5.282 4.480 0.000 0.000 0.299 153 M C -0.782 175.497 176.300 -0.035 0.000 1.205 153 M CA -0.839 54.459 55.300 -0.003 0.000 0.876 153 M CB 2.052 34.666 32.600 0.023 0.000 1.728 153 M HN 0.478 nan 8.290 nan 0.000 0.458 154 A N 1.018 123.832 122.820 -0.010 0.000 2.445 154 A HA 0.322 4.642 4.320 0.000 0.000 0.242 154 A C -0.554 176.999 177.584 -0.052 0.000 1.075 154 A CA 0.025 52.035 52.037 -0.046 0.000 0.777 154 A CB 0.040 19.040 19.000 -0.000 0.000 1.013 154 A HN 0.821 nan 8.150 nan 0.000 0.493 155 D N 1.243 121.590 120.400 -0.088 0.000 2.432 155 D HA 0.232 4.872 4.640 0.000 0.000 0.265 155 D C 0.750 177.020 176.300 -0.049 0.000 1.160 155 D CA -0.435 53.529 54.000 -0.060 0.000 0.911 155 D CB 1.057 41.812 40.800 -0.075 0.000 1.052 155 D HN 0.501 nan 8.370 nan 0.000 0.508 156 K N 1.548 121.935 120.400 -0.023 0.000 2.097 156 K HA -0.143 4.177 4.320 0.000 0.000 0.206 156 K C 1.492 178.090 176.600 -0.004 0.000 1.049 156 K CA 1.546 57.827 56.287 -0.010 0.000 0.933 156 K CB 0.251 32.752 32.500 0.002 0.000 0.717 156 K HN 0.129 nan 8.250 nan 0.000 0.442 157 Q N 0.480 120.278 119.800 -0.004 0.000 2.170 157 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 157 Q C 1.143 177.146 176.000 0.004 0.000 0.976 157 Q CA 1.424 57.229 55.803 0.002 0.000 0.858 157 Q CB -0.000 28.739 28.738 0.003 0.000 0.907 157 Q HN 0.189 nan 8.270 nan 0.000 0.433 158 K N 0.229 120.626 120.400 -0.005 0.000 2.387 158 K HA 0.092 4.412 4.320 0.000 0.000 0.198 158 K C -0.025 176.578 176.600 0.004 0.000 1.022 158 K CA -0.017 56.269 56.287 -0.001 0.000 1.128 158 K CB 0.050 32.544 32.500 -0.011 0.000 0.853 158 K HN 0.078 nan 8.250 nan 0.000 0.523 159 N N 0.140 118.843 118.700 0.005 0.000 2.721 159 N HA -0.202 4.538 4.740 0.000 0.000 0.249 159 N C -0.133 175.392 175.510 0.025 0.000 1.072 159 N CA 1.164 54.233 53.050 0.032 0.000 0.710 159 N CB -0.988 37.538 38.487 0.066 0.000 0.993 159 N HN 0.451 nan 8.380 nan 0.000 0.547 160 G N -1.250 107.474 108.800 -0.126 0.000 2.896 160 G HA2 0.700 4.660 3.960 0.000 0.000 0.247 160 G HA3 0.700 4.660 3.960 0.000 0.000 0.247 160 G C -0.712 173.853 174.900 -0.559 0.000 1.187 160 G CA -0.240 44.584 45.100 -0.459 0.000 0.837 160 G HN 0.541 nan 8.290 nan 0.000 0.559 161 I N -2.445 117.713 120.570 -0.687 0.000 2.828 161 I HA 0.783 4.953 4.170 0.000 0.000 0.302 161 I C -1.197 174.773 176.117 -0.246 0.000 1.101 161 I CA -1.137 59.886 61.300 -0.460 0.000 1.031 161 I CB 2.628 40.271 38.000 -0.596 0.000 1.231 161 I HN 0.206 nan 8.210 nan 0.000 0.427 162 K N 3.108 123.433 120.400 -0.125 0.000 2.292 162 K HA 0.782 5.102 4.320 0.000 0.000 0.257 162 K C -1.468 175.140 176.600 0.012 0.000 0.940 162 K CA -0.755 55.513 56.287 -0.030 0.000 0.811 162 K CB 2.640 35.141 32.500 0.003 0.000 1.120 162 K HN 0.490 nan 8.250 nan 0.000 0.428 163 V N 2.823 122.775 119.914 0.062 0.000 2.789 163 V HA 0.448 4.568 4.120 0.000 0.000 0.311 163 V C -0.731 175.421 176.094 0.097 0.000 1.073 163 V CA -0.988 61.393 62.300 0.136 0.000 0.921 163 V CB 1.981 33.940 31.823 0.227 0.000 1.009 163 V HN 0.851 nan 8.190 nan 0.000 0.426 164 N N 3.312 122.091 118.700 0.132 0.000 2.308 164 N HA 0.705 5.445 4.740 0.000 0.000 0.283 164 N C -1.767 173.780 175.510 0.062 0.000 1.105 164 N CA -0.200 52.785 53.050 -0.108 0.000 0.840 164 N CB 3.057 41.412 38.487 -0.220 0.000 1.633 164 N HN 0.614 nan 8.380 nan 0.000 0.476 165 F N -0.288 119.530 119.950 -0.222 0.000 2.807 165 F HA 0.494 5.021 4.527 0.000 0.000 0.316 165 F C -1.615 174.034 175.800 -0.251 0.000 1.162 165 F CA -1.028 56.825 58.000 -0.245 0.000 0.910 165 F CB 1.135 40.011 39.000 -0.207 0.000 1.314 165 F HN 0.303 nan 8.300 nan 0.000 0.454 166 K N 2.338 122.694 120.400 -0.072 0.000 2.604 166 K HA 0.545 4.865 4.320 0.000 0.000 0.247 166 K C -1.488 175.035 176.600 -0.129 0.000 0.956 166 K CA -0.571 55.637 56.287 -0.133 0.000 0.896 166 K CB 0.962 33.399 32.500 -0.106 0.000 1.131 166 K HN 0.659 nan 8.250 nan 0.000 0.440 167 I N 3.967 124.373 120.570 -0.273 0.000 2.529 167 I HA 0.152 4.322 4.170 0.000 0.000 0.284 167 I C 0.350 176.293 176.117 -0.289 0.000 1.082 167 I CA -0.076 60.903 61.300 -0.536 0.000 1.406 167 I CB 0.948 38.557 38.000 -0.651 0.000 1.405 167 I HN 0.567 nan 8.210 nan 0.000 0.548 168 R N 5.668 126.121 120.500 -0.078 0.000 2.239 168 R HA 0.323 4.663 4.340 0.000 0.000 0.332 168 R C -0.646 175.569 176.300 -0.141 0.000 0.988 168 R CA -0.573 55.502 56.100 -0.041 0.000 0.859 168 R CB 0.782 31.101 30.300 0.031 0.000 1.148 168 R HN 0.473 nan 8.270 nan 0.000 0.482 169 H N 2.321 121.391 119.070 0.001 0.000 2.556 169 H HA 0.179 4.735 4.556 0.000 0.000 0.310 169 H C -0.170 175.169 175.328 0.018 0.000 1.057 169 H CA -0.731 55.311 56.048 -0.010 0.000 1.264 169 H CB 0.974 30.776 29.762 0.067 0.000 1.404 169 H HN 0.350 nan 8.280 nan 0.000 0.462 170 N N 3.355 122.130 118.700 0.126 0.000 2.483 170 N HA 0.017 4.757 4.740 0.000 0.000 0.264 170 N C 0.368 175.937 175.510 0.098 0.000 1.197 170 N CA -0.070 53.033 53.050 0.089 0.000 0.927 170 N CB 0.916 39.442 38.487 0.065 0.000 1.065 170 N HN 0.431 nan 8.380 nan 0.000 0.461 171 I N 1.435 122.052 120.570 0.077 0.000 2.566 171 I HA 0.060 4.230 4.170 0.000 0.000 0.303 171 I C 1.907 178.058 176.117 0.056 0.000 0.983 171 I CA -0.530 60.809 61.300 0.064 0.000 1.235 171 I CB 1.133 39.166 38.000 0.054 0.000 1.386 171 I HN 0.643 nan 8.210 nan 0.000 0.494 172 E N 2.342 122.574 120.200 0.052 0.000 2.333 172 E HA -0.233 4.117 4.350 0.000 0.000 0.198 172 E C 0.410 177.033 176.600 0.038 0.000 1.007 172 E CA 1.211 57.640 56.400 0.048 0.000 0.845 172 E CB -0.102 29.626 29.700 0.046 0.000 0.766 172 E HN 0.691 nan 8.360 nan 0.000 0.507 173 D N -0.235 120.185 120.400 0.034 0.000 2.328 173 D HA 0.074 4.714 4.640 0.000 0.000 0.221 173 D C 1.329 177.645 176.300 0.026 0.000 1.072 173 D CA 0.564 54.580 54.000 0.027 0.000 0.850 173 D CB 0.505 41.320 40.800 0.024 0.000 0.922 173 D HN 0.351 nan 8.370 nan 0.000 0.516 174 G N 0.190 109.008 108.800 0.030 0.000 2.194 174 G HA2 -0.267 3.693 3.960 0.000 0.000 0.236 174 G HA3 -0.267 3.693 3.960 0.000 0.000 0.236 174 G C 0.447 175.363 174.900 0.026 0.000 0.987 174 G CA 0.342 45.458 45.100 0.027 0.000 0.635 174 G HN 0.775 nan 8.290 nan 0.000 0.520 175 S N -0.912 114.806 115.700 0.030 0.000 2.686 175 S HA 0.810 5.280 4.470 0.000 0.000 0.270 175 S C -0.015 174.610 174.600 0.042 0.000 1.194 175 S CA -0.170 58.049 58.200 0.031 0.000 0.990 175 S CB 2.487 65.706 63.200 0.031 0.000 1.029 175 S HN 1.042 nan 8.310 nan 0.000 0.560 176 V N 1.706 121.646 119.914 0.044 0.000 2.604 176 V HA 0.511 4.632 4.120 0.000 0.000 0.305 176 V C -0.596 175.547 176.094 0.080 0.000 1.043 176 V CA -0.634 61.702 62.300 0.060 0.000 0.888 176 V CB 1.539 33.386 31.823 0.039 0.000 0.995 176 V HN 0.944 nan 8.190 nan 0.000 0.429 177 Q N 4.061 123.938 119.800 0.128 0.000 2.314 177 Q HA 0.590 4.930 4.340 0.000 0.000 0.259 177 Q C -1.261 174.860 176.000 0.202 0.000 0.951 177 Q CA -0.084 55.821 55.803 0.170 0.000 0.909 177 Q CB 1.259 30.120 28.738 0.206 0.000 1.236 177 Q HN 0.693 nan 8.270 nan 0.000 0.444 178 L N 2.474 123.783 121.223 0.144 0.000 2.375 178 L HA 0.824 5.164 4.340 0.000 0.000 0.271 178 L C -0.260 176.662 176.870 0.086 0.000 1.107 178 L CA -0.999 53.892 54.840 0.084 0.000 0.806 178 L CB 1.470 43.548 42.059 0.031 0.000 1.146 178 L HN 0.784 nan 8.230 nan 0.000 0.447 179 A N 1.458 124.260 122.820 -0.031 0.000 2.522 179 A HA 0.365 4.685 4.320 0.000 0.000 0.285 179 A C -1.160 176.349 177.584 -0.125 0.000 1.198 179 A CA -0.533 51.353 52.037 -0.252 0.000 0.742 179 A CB 0.652 19.505 19.000 -0.246 0.000 1.176 179 A HN 0.616 nan 8.150 nan 0.000 0.444 180 D N 1.487 121.816 120.400 -0.118 0.000 2.316 180 D HA 0.380 5.020 4.640 0.000 0.000 0.245 180 D C -0.604 175.624 176.300 -0.120 0.000 1.171 180 D CA 0.464 54.429 54.000 -0.059 0.000 0.856 180 D CB 0.324 41.180 40.800 0.094 0.000 1.090 180 D HN 0.535 nan 8.370 nan 0.000 0.476 181 H N 2.878 121.594 119.070 -0.590 0.000 2.519 181 H HA 0.284 4.840 4.556 0.000 0.000 0.316 181 H C -0.738 174.153 175.328 -0.729 0.000 1.065 181 H CA -0.243 55.399 56.048 -0.676 0.000 1.264 181 H CB 0.370 29.325 29.762 -1.345 0.000 1.413 181 H HN 0.315 nan 8.280 nan 0.000 0.465 182 Y N 1.974 122.197 120.300 -0.129 0.000 2.334 182 Y HA 0.281 4.831 4.550 0.000 0.000 0.336 182 Y C 0.231 176.113 175.900 -0.029 0.000 0.960 182 Y CA -0.558 57.518 58.100 -0.040 0.000 1.164 182 Y CB 1.309 39.797 38.460 0.048 0.000 1.155 182 Y HN 0.550 nan 8.280 nan 0.000 0.478 183 Q N 3.019 122.869 119.800 0.084 0.000 2.372 183 Q HA 0.578 4.918 4.340 0.000 0.000 0.273 183 Q C -1.726 174.331 176.000 0.095 0.000 1.078 183 Q CA -1.065 54.803 55.803 0.107 0.000 0.806 183 Q CB 2.334 31.167 28.738 0.160 0.000 1.332 183 Q HN 0.707 nan 8.270 nan 0.000 0.435 184 Q N 1.999 121.850 119.800 0.086 0.000 2.359 184 Q HA 0.496 4.836 4.340 0.000 0.000 0.274 184 Q C -1.798 174.226 176.000 0.040 0.000 1.074 184 Q CA -0.465 55.359 55.803 0.035 0.000 0.810 184 Q CB 2.059 30.820 28.738 0.037 0.000 1.342 184 Q HN 0.706 nan 8.270 nan 0.000 0.427 185 N N 1.791 120.453 118.700 -0.065 0.000 2.296 185 N HA 0.566 5.306 4.740 0.000 0.000 0.294 185 N C -1.540 173.911 175.510 -0.099 0.000 1.033 185 N CA -0.410 52.609 53.050 -0.052 0.000 0.839 185 N CB 2.123 40.478 38.487 -0.220 0.000 1.395 185 N HN 0.714 nan 8.380 nan 0.000 0.479 186 T N -1.298 113.348 114.554 0.153 0.000 2.916 186 T HA 0.472 4.822 4.350 0.000 0.000 0.298 186 T C -3.109 171.804 174.700 0.355 0.000 1.031 186 T CA -2.022 60.194 62.100 0.193 0.000 0.993 186 T CB 2.265 71.200 68.868 0.113 0.000 1.045 186 T HN 0.104 nan 8.240 nan 0.000 0.454 187 P HA 0.301 nan 4.420 nan 0.000 0.269 187 P C 0.584 178.000 177.300 0.194 0.000 1.209 187 P CA -0.399 62.874 63.100 0.288 0.000 0.776 187 P CB 0.727 32.550 31.700 0.204 0.000 0.876 188 I N 0.696 121.363 120.570 0.162 0.000 2.400 188 I HA 0.015 4.185 4.170 0.000 0.000 0.248 188 I C 1.644 177.810 176.117 0.081 0.000 1.109 188 I CA 0.981 62.347 61.300 0.110 0.000 1.425 188 I CB -0.553 37.502 38.000 0.091 0.000 1.094 188 I HN 0.418 nan 8.210 nan 0.000 0.425 189 G N 0.513 109.357 108.800 0.073 0.000 2.580 189 G HA2 0.131 4.091 3.960 0.000 0.000 0.278 189 G HA3 0.131 4.091 3.960 0.000 0.000 0.278 189 G C -0.191 174.738 174.900 0.049 0.000 1.212 189 G CA -0.118 45.013 45.100 0.051 0.000 0.939 189 G HN 0.309 nan 8.290 nan 0.000 0.513 190 D N -1.031 119.391 120.400 0.036 0.000 2.346 190 D HA 0.163 4.803 4.640 0.000 0.000 0.206 190 D C 1.505 177.820 176.300 0.025 0.000 1.001 190 D CA 0.246 54.265 54.000 0.032 0.000 0.871 190 D CB -0.034 40.781 40.800 0.025 0.000 0.943 190 D HN 0.548 nan 8.370 nan 0.000 0.518 191 G N 1.612 110.423 108.800 0.018 0.000 2.664 191 G HA2 0.343 4.303 3.960 0.000 0.000 0.242 191 G HA3 0.343 4.303 3.960 0.000 0.000 0.242 191 G C -1.919 172.986 174.900 0.009 0.000 1.225 191 G CA -0.929 44.175 45.100 0.008 0.000 0.849 191 G HN 0.018 nan 8.290 nan 0.000 0.581 192 P HA 0.250 nan 4.420 nan 0.000 0.271 192 P C -0.046 177.246 177.300 -0.013 0.000 1.218 192 P CA -0.089 63.013 63.100 0.002 0.000 0.780 192 P CB 1.292 32.988 31.700 -0.007 0.000 0.901 193 V N 0.337 120.252 119.914 0.003 0.000 3.113 193 V HA 0.540 4.660 4.120 0.000 0.000 0.316 193 V C -0.251 175.843 176.094 -0.000 0.000 1.125 193 V CA -1.328 60.955 62.300 -0.028 0.000 1.026 193 V CB 1.604 33.424 31.823 -0.005 0.000 1.080 193 V HN 0.283 nan 8.190 nan 0.000 0.444 194 L N 2.478 123.683 121.223 -0.031 0.000 2.265 194 L HA 0.477 4.817 4.340 0.000 0.000 0.288 194 L C -0.502 176.414 176.870 0.076 0.000 1.058 194 L CA -0.264 54.559 54.840 -0.027 0.000 0.809 194 L CB 1.017 43.008 42.059 -0.113 0.000 1.179 194 L HN 0.492 nan 8.230 nan 0.000 0.429 195 L N 6.245 127.499 121.223 0.050 0.000 2.264 195 L HA 0.469 4.809 4.340 0.000 0.000 0.289 195 L C -1.920 174.983 176.870 0.056 0.000 1.044 195 L CA -1.741 53.133 54.840 0.058 0.000 0.807 195 L CB 1.215 43.294 42.059 0.033 0.000 1.192 195 L HN 0.402 nan 8.230 nan 0.000 0.425 196 P HA 0.250 nan 4.420 nan 0.000 0.281 196 P C -1.089 176.392 177.300 0.303 0.000 1.264 196 P CA -0.653 62.608 63.100 0.269 0.000 0.824 196 P CB 1.252 33.182 31.700 0.383 0.000 1.092 197 D N 0.521 121.203 120.400 0.470 0.000 2.360 197 D HA 0.110 4.750 4.640 0.000 0.000 0.242 197 D C 0.285 176.737 176.300 0.253 0.000 1.184 197 D CA 0.142 54.311 54.000 0.281 0.000 0.930 197 D CB 0.017 40.996 40.800 0.298 0.000 1.161 197 D HN 0.234 nan 8.370 nan 0.000 0.447 198 N N 1.757 120.554 118.700 0.162 0.000 2.412 198 N HA 0.034 4.774 4.740 0.000 0.000 0.258 198 N C 0.152 175.742 175.510 0.133 0.000 1.236 198 N CA 0.558 53.673 53.050 0.109 0.000 0.882 198 N CB 0.147 38.663 38.487 0.049 0.000 1.066 198 N HN 0.472 nan 8.380 nan 0.000 0.465 199 H N -0.634 118.394 119.070 -0.070 0.000 2.950 199 H HA 0.420 4.977 4.556 0.000 0.000 0.272 199 H C -1.271 174.005 175.328 -0.086 0.000 1.495 199 H CA -0.844 55.120 56.048 -0.141 0.000 1.183 199 H CB 0.695 30.331 29.762 -0.211 0.000 1.867 199 H HN 0.509 nan 8.280 nan 0.000 0.597 200 Y N -0.539 119.649 120.300 -0.188 0.000 2.615 200 Y HA 0.689 5.239 4.550 0.000 0.000 0.341 200 Y C -1.719 174.147 175.900 -0.057 0.000 1.089 200 Y CA -1.496 56.487 58.100 -0.194 0.000 1.049 200 Y CB 1.546 39.875 38.460 -0.219 0.000 1.296 200 Y HN 0.499 nan 8.280 nan 0.000 0.470 201 L N 2.753 124.058 121.223 0.137 0.000 2.305 201 L HA 0.475 4.815 4.340 0.000 0.000 0.284 201 L C -0.006 176.964 176.870 0.166 0.000 1.013 201 L CA -0.920 53.947 54.840 0.046 0.000 0.819 201 L CB 1.867 43.923 42.059 -0.005 0.000 1.227 201 L HN 0.810 nan 8.230 nan 0.000 0.417 202 S N 2.172 117.966 115.700 0.157 0.000 2.439 202 S HA 0.430 4.900 4.470 0.000 0.000 0.282 202 S C -0.183 174.473 174.600 0.093 0.000 1.170 202 S CA -0.247 58.052 58.200 0.165 0.000 1.054 202 S CB 0.283 63.588 63.200 0.175 0.000 0.956 202 S HN 0.598 nan 8.310 nan 0.000 0.490 203 T N 6.046 120.652 114.554 0.087 0.000 2.848 203 T HA 0.444 4.794 4.350 0.000 0.000 0.285 203 T C -0.966 173.811 174.700 0.129 0.000 0.995 203 T CA -0.662 61.491 62.100 0.088 0.000 0.970 203 T CB 1.467 70.352 68.868 0.028 0.000 0.976 203 T HN 0.666 nan 8.240 nan 0.000 0.441 204 Q N 1.545 121.440 119.800 0.159 0.000 2.356 204 Q HA 0.666 5.006 4.340 0.000 0.000 0.270 204 Q C -1.113 174.984 176.000 0.163 0.000 1.058 204 Q CA -0.839 55.068 55.803 0.173 0.000 0.802 204 Q CB 2.416 31.264 28.738 0.183 0.000 1.303 204 Q HN 0.574 nan 8.270 nan 0.000 0.444 205 S N 1.007 116.793 115.700 0.142 0.000 2.557 205 S HA 0.731 5.201 4.470 0.000 0.000 0.291 205 S C -1.222 173.409 174.600 0.051 0.000 1.116 205 S CA -0.718 57.501 58.200 0.032 0.000 0.992 205 S CB 1.746 64.846 63.200 -0.167 0.000 1.028 205 S HN 0.649 nan 8.310 nan 0.000 0.484 206 A N 3.725 126.552 122.820 0.012 0.000 2.304 206 A HA 0.769 5.089 4.320 0.000 0.000 0.314 206 A C -0.749 176.816 177.584 -0.032 0.000 1.187 206 A CA -0.648 51.399 52.037 0.018 0.000 0.810 206 A CB 0.397 19.422 19.000 0.042 0.000 1.183 206 A HN 0.795 nan 8.150 nan 0.000 0.487 207 L N 2.593 123.771 121.223 -0.075 0.000 2.317 207 L HA 0.749 5.089 4.340 0.000 0.000 0.281 207 L C 0.499 177.369 176.870 0.001 0.000 1.024 207 L CA -0.388 54.353 54.840 -0.166 0.000 0.810 207 L CB 1.692 43.403 42.059 -0.581 0.000 1.240 207 L HN 0.905 nan 8.230 nan 0.000 0.427 208 S N 1.584 117.364 115.700 0.135 0.000 2.790 208 S HA 0.687 5.157 4.470 0.000 0.000 0.292 208 S C -1.273 173.441 174.600 0.189 0.000 1.197 208 S CA -1.124 57.214 58.200 0.228 0.000 0.851 208 S CB 2.505 65.768 63.200 0.105 0.000 1.217 208 S HN 0.402 nan 8.310 nan 0.000 0.526 209 K N 0.758 121.218 120.400 0.099 0.000 2.385 209 K HA 0.504 4.824 4.320 0.000 0.000 0.248 209 K C -1.756 174.952 176.600 0.180 0.000 0.955 209 K CA -0.516 55.825 56.287 0.090 0.000 0.816 209 K CB 1.817 34.292 32.500 -0.042 0.000 1.250 209 K HN 0.782 nan 8.250 nan 0.000 0.434 210 D N 3.144 123.749 120.400 0.342 0.000 2.313 210 D HA 0.151 4.791 4.640 0.000 0.000 0.239 210 D C -1.462 174.845 176.300 0.012 0.000 1.142 210 D CA -2.089 51.940 54.000 0.049 0.000 0.847 210 D CB 1.271 41.984 40.800 -0.144 0.000 1.082 210 D HN 0.093 nan 8.370 nan 0.000 0.480 211 P HA -0.064 nan 4.420 nan 0.000 0.226 211 P C 0.180 177.461 177.300 -0.032 0.000 1.153 211 P CA 0.707 63.804 63.100 -0.004 0.000 0.777 211 P CB 0.336 32.033 31.700 -0.005 0.000 0.794 212 N N -0.556 118.106 118.700 -0.062 0.000 2.398 212 N HA -0.004 4.736 4.740 0.000 0.000 0.188 212 N C 0.284 175.724 175.510 -0.116 0.000 1.122 212 N CA 0.049 53.053 53.050 -0.076 0.000 0.866 212 N CB -0.040 38.404 38.487 -0.072 0.000 0.970 212 N HN 0.094 nan 8.380 nan 0.000 0.462 213 E N 0.617 120.705 120.200 -0.186 0.000 2.109 213 E HA 0.203 4.553 4.350 0.000 0.000 0.278 213 E C -0.028 176.474 176.600 -0.164 0.000 0.954 213 E CA -0.242 55.980 56.400 -0.297 0.000 0.779 213 E CB 0.912 30.145 29.700 -0.777 0.000 1.093 213 E HN -0.100 nan 8.360 nan 0.000 0.401 214 K N 2.413 122.761 120.400 -0.085 0.000 2.314 214 K HA 0.188 4.508 4.320 0.000 0.000 0.198 214 K C 0.131 176.751 176.600 0.033 0.000 1.045 214 K CA 0.209 56.489 56.287 -0.012 0.000 0.988 214 K CB 0.260 32.752 32.500 -0.013 0.000 0.783 214 K HN 0.309 nan 8.250 nan 0.000 0.484 215 R N 1.143 121.659 120.500 0.028 0.000 2.637 215 R HA 0.078 4.418 4.340 0.000 0.000 0.269 215 R C -0.262 176.183 176.300 0.241 0.000 1.089 215 R CA -0.426 55.734 56.100 0.101 0.000 1.177 215 R CB 0.208 30.559 30.300 0.085 0.000 1.091 215 R HN -0.057 nan 8.270 nan 0.000 0.540 216 D N 1.669 122.223 120.400 0.256 0.000 2.401 216 D HA 0.021 4.661 4.640 0.000 0.000 0.254 216 D C -0.532 176.077 176.300 0.515 0.000 1.192 216 D CA 0.588 54.806 54.000 0.364 0.000 0.885 216 D CB 0.275 41.273 40.800 0.329 0.000 1.147 216 D HN 0.551 nan 8.370 nan 0.000 0.478 217 H N 1.506 120.616 119.070 0.066 0.000 2.948 217 H HA 0.519 5.075 4.556 0.000 0.000 0.315 217 H C -1.630 173.035 175.328 -1.105 0.000 1.360 217 H CA -1.132 54.663 56.048 -0.421 0.000 1.125 217 H CB 0.879 30.519 29.762 -0.203 0.000 1.844 217 H HN 0.422 nan 8.280 nan 0.000 0.529 218 M N 2.062 121.048 119.600 -1.022 0.000 2.322 218 M HA 0.451 4.931 4.480 0.000 0.000 0.286 218 M C -2.088 174.150 176.300 -0.103 0.000 1.111 218 M CA -0.767 54.148 55.300 -0.643 0.000 0.941 218 M CB 2.220 34.398 32.600 -0.703 0.000 1.671 218 M HN 0.382 nan 8.290 nan 0.000 0.470 219 V N 5.029 124.943 119.914 0.001 0.000 2.427 219 V HA 0.581 4.702 4.120 0.000 0.000 0.286 219 V C -0.908 175.208 176.094 0.037 0.000 1.034 219 V CA -0.697 61.616 62.300 0.020 0.000 0.893 219 V CB 1.538 33.377 31.823 0.028 0.000 0.982 219 V HN 0.759 nan 8.190 nan 0.000 0.452 220 L N 6.162 127.409 121.223 0.041 0.000 2.362 220 L HA 0.661 5.001 4.340 0.000 0.000 0.275 220 L C -1.280 175.571 176.870 -0.031 0.000 0.998 220 L CA -0.208 54.660 54.840 0.048 0.000 0.820 220 L CB 1.618 43.805 42.059 0.212 0.000 1.270 220 L HN 0.483 nan 8.230 nan 0.000 0.415 221 L N 4.536 125.725 121.223 -0.058 0.000 2.356 221 L HA 0.613 4.953 4.340 0.000 0.000 0.277 221 L C -0.932 175.859 176.870 -0.132 0.000 0.996 221 L CA -0.185 54.583 54.840 -0.121 0.000 0.822 221 L CB 1.722 43.717 42.059 -0.107 0.000 1.256 221 L HN 0.833 nan 8.230 nan 0.000 0.413 222 E N 2.945 123.019 120.200 -0.211 0.000 2.314 222 E HA 0.525 4.875 4.350 0.000 0.000 0.272 222 E C -1.809 174.628 176.600 -0.271 0.000 0.884 222 E CA -0.512 55.803 56.400 -0.142 0.000 0.753 222 E CB 2.212 31.875 29.700 -0.062 0.000 1.213 222 E HN 0.330 nan 8.360 nan 0.000 0.432 223 F N 2.067 122.034 119.950 0.029 0.000 2.495 223 F HA 0.518 5.045 4.527 0.000 0.000 0.327 223 F C -0.591 175.229 175.800 0.033 0.000 1.103 223 F CA -0.673 57.352 58.000 0.041 0.000 0.949 223 F CB 1.858 40.883 39.000 0.042 0.000 1.142 223 F HN 0.111 nan 8.300 nan 0.000 0.457 224 V N 2.274 122.323 119.914 0.224 0.000 2.569 224 V HA 0.556 4.676 4.120 0.000 0.000 0.301 224 V C -0.752 175.385 176.094 0.072 0.000 1.044 224 V CA -0.633 61.732 62.300 0.109 0.000 0.874 224 V CB 1.962 33.817 31.823 0.053 0.000 1.002 224 V HN 0.786 nan 8.190 nan 0.000 0.424 225 T N 3.715 118.276 114.554 0.013 0.000 2.881 225 T HA 0.690 5.040 4.350 0.000 0.000 0.291 225 T C 0.098 174.683 174.700 -0.191 0.000 0.990 225 T CA -0.272 61.788 62.100 -0.068 0.000 0.976 225 T CB 1.756 70.610 68.868 -0.024 0.000 0.970 225 T HN 0.970 nan 8.240 nan 0.000 0.438 226 A N 2.557 125.139 122.820 -0.397 0.000 2.407 226 A HA 0.847 5.167 4.320 0.000 0.000 0.248 226 A C 0.355 177.661 177.584 -0.463 0.000 1.082 226 A CA -0.233 51.468 52.037 -0.560 0.000 0.785 226 A CB 0.058 18.281 19.000 -1.296 0.000 1.020 226 A HN 1.255 nan 8.150 nan 0.000 0.489 227 A N -0.118 122.352 122.820 -0.583 0.000 2.599 227 A HA 0.786 5.106 4.320 0.000 0.000 0.290 227 A C 0.512 177.653 177.584 -0.739 0.000 1.101 227 A CA 0.027 51.693 52.037 -0.618 0.000 0.674 227 A CB 0.425 19.068 19.000 -0.596 0.000 1.277 227 A HN 2.633 nan 8.150 nan 0.000 0.419 228 G N -1.087 107.473 108.800 -0.399 0.000 2.184 228 G HA2 -0.083 3.877 3.960 0.000 0.000 0.206 228 G HA3 -0.083 3.877 3.960 0.000 0.000 0.206 228 G C -0.109 174.735 174.900 -0.094 0.000 0.995 228 G CA 0.153 45.143 45.100 -0.183 0.000 0.651 228 G HN 0.995 nan 8.290 nan 0.000 0.511 229 I N 1.914 122.384 120.570 -0.167 0.000 2.406 229 I HA 0.474 4.644 4.170 0.000 0.000 0.290 229 I C 1.189 177.263 176.117 -0.072 0.000 0.999 229 I CA 0.055 61.226 61.300 -0.215 0.000 1.124 229 I CB 2.100 39.774 38.000 -0.544 0.000 1.289 229 I HN 0.184 nan 8.210 nan 0.000 0.441 230 T N 0.377 114.921 114.554 -0.016 0.000 3.043 230 T HA 0.182 4.532 4.350 0.000 0.000 0.272 230 T C 0.481 175.211 174.700 0.050 0.000 0.990 230 T CA -0.268 61.862 62.100 0.050 0.000 0.897 230 T CB -0.291 68.597 68.868 0.034 0.000 1.111 230 T HN 0.612 nan 8.240 nan 0.000 0.529 231 H N 0.000 119.100 119.070 0.050 0.000 2.539 231 H HA 0.000 4.556 4.556 0.000 0.000 0.296 231 H CA 0.000 56.079 56.048 0.052 0.000 1.023 231 H CB 0.000 29.784 29.762 0.036 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496