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 2o5w_1_B DATA FIRST_RESID 3 DATA SEQUENCE DKVYKRPVSI LVVIYAQDTK RVLMLQRRDD PDFWQSVTGS VEEGETAPQA DATA SEQUENCE AMREVKEEVT IDVVAEQLTL IDcQRTVEFE IFSHLRHRYA PGVTRNTESW DATA SEQUENCE FcLALPHERQ IVFTEHLAYK WLDAPAAAAL TKSWSNRQAI EQFVINA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.240 176.300 -0.100 0.000 2.045 3 D CA 0.000 53.945 54.000 -0.091 0.000 0.868 3 D CB 0.000 40.755 40.800 -0.075 0.000 0.688 4 K N 2.399 122.726 120.400 -0.122 0.000 2.234 4 K HA 0.494 4.814 4.320 -0.001 0.000 0.277 4 K C -0.117 176.374 176.600 -0.181 0.000 1.038 4 K CA -0.336 55.876 56.287 -0.125 0.000 0.888 4 K CB 2.454 34.890 32.500 -0.107 0.000 1.091 4 K HN -0.046 nan 8.250 nan 0.000 0.467 5 V N 3.717 123.544 119.914 -0.144 0.000 2.901 5 V HA -0.130 3.990 4.120 -0.001 0.000 0.307 5 V C 0.267 176.285 176.094 -0.127 0.000 1.084 5 V CA 0.120 62.336 62.300 -0.140 0.000 1.184 5 V CB -0.265 31.515 31.823 -0.072 0.000 0.941 5 V HN 0.469 nan 8.190 nan 0.000 0.493 6 Y N 3.366 123.613 120.300 -0.090 0.000 2.526 6 Y HA 0.155 4.704 4.550 -0.001 0.000 0.330 6 Y C 0.988 176.781 175.900 -0.178 0.000 1.156 6 Y CA -0.211 57.813 58.100 -0.126 0.000 1.419 6 Y CB 0.114 38.538 38.460 -0.060 0.000 1.250 6 Y HN 0.537 nan 8.280 nan 0.000 0.540 7 K N 3.748 124.048 120.400 -0.168 0.000 2.276 7 K HA 0.156 4.476 4.320 -0.001 0.000 0.259 7 K C 0.020 176.556 176.600 -0.107 0.000 1.001 7 K CA -0.348 55.748 56.287 -0.319 0.000 0.927 7 K CB 0.509 32.492 32.500 -0.861 0.000 0.969 7 K HN 0.602 nan 8.250 nan 0.000 0.490 8 R N 2.205 122.710 120.500 0.009 0.000 2.349 8 R HA 0.135 4.474 4.340 -0.001 0.000 0.299 8 R C -1.826 174.611 176.300 0.229 0.000 1.027 8 R CA -1.755 54.409 56.100 0.108 0.000 0.958 8 R CB 0.777 31.110 30.300 0.055 0.000 1.047 8 R HN 0.380 nan 8.270 nan 0.000 0.468 9 P HA 0.047 nan 4.420 nan 0.000 0.255 9 P C -0.354 176.934 177.300 -0.019 0.000 1.357 9 P CA 0.272 63.409 63.100 0.063 0.000 0.839 9 P CB 0.361 32.023 31.700 -0.064 0.000 1.356 10 V N 0.507 120.436 119.914 0.025 0.000 2.384 10 V HA 0.486 4.605 4.120 -0.001 0.000 0.287 10 V C 0.295 176.414 176.094 0.042 0.000 1.020 10 V CA -0.253 62.052 62.300 0.008 0.000 0.850 10 V CB 1.597 33.426 31.823 0.011 0.000 0.987 10 V HN 0.222 nan 8.190 nan 0.000 0.436 11 S N 4.898 120.628 115.700 0.049 0.000 2.607 11 S HA 0.875 5.345 4.470 -0.001 0.000 0.273 11 S C -0.961 173.717 174.600 0.131 0.000 1.148 11 S CA -0.872 57.380 58.200 0.087 0.000 0.833 11 S CB 2.126 65.392 63.200 0.109 0.000 1.130 11 S HN 0.747 nan 8.310 nan 0.000 0.470 12 I N -0.572 120.085 120.570 0.145 0.000 2.707 12 I HA 0.893 5.063 4.170 -0.001 0.000 0.309 12 I C -1.007 175.255 176.117 0.242 0.000 1.001 12 I CA -1.104 60.336 61.300 0.232 0.000 1.129 12 I CB 1.344 39.436 38.000 0.154 0.000 1.308 12 I HN 0.671 nan 8.210 nan 0.000 0.466 13 L N 4.939 126.374 121.223 0.354 0.000 2.381 13 L HA 0.745 5.085 4.340 -0.001 0.000 0.274 13 L C -1.245 175.781 176.870 0.260 0.000 0.988 13 L CA -0.454 54.541 54.840 0.258 0.000 0.824 13 L CB 1.968 44.176 42.059 0.249 0.000 1.263 13 L HN 0.529 nan 8.230 nan 0.000 0.410 14 V N 5.863 125.862 119.914 0.141 0.000 2.304 14 V HA 0.316 4.436 4.120 -0.001 0.000 0.278 14 V C -0.239 175.900 176.094 0.074 0.000 1.018 14 V CA -0.783 61.598 62.300 0.135 0.000 0.814 14 V CB 1.442 33.311 31.823 0.077 0.000 1.021 14 V HN 0.501 nan 8.190 nan 0.000 0.440 15 V N 6.788 126.754 119.914 0.087 0.000 2.364 15 V HA 0.257 4.376 4.120 -0.001 0.000 0.252 15 V C 0.242 176.444 176.094 0.180 0.000 1.075 15 V CA 0.158 62.510 62.300 0.085 0.000 1.033 15 V CB -0.277 31.588 31.823 0.071 0.000 1.116 15 V HN 0.636 nan 8.190 nan 0.000 0.488 16 I N 6.812 127.463 120.570 0.134 0.000 2.365 16 I HA 0.520 4.690 4.170 -0.001 0.000 0.291 16 I C -0.173 176.141 176.117 0.328 0.000 1.004 16 I CA -0.339 61.062 61.300 0.167 0.000 1.311 16 I CB 0.857 38.883 38.000 0.044 0.000 1.401 16 I HN 0.708 nan 8.210 nan 0.000 0.491 17 Y N 4.353 124.780 120.300 0.212 0.000 2.597 17 Y HA 0.838 5.388 4.550 -0.000 0.000 0.340 17 Y C -0.736 175.331 175.900 0.278 0.000 1.097 17 Y CA -1.895 56.408 58.100 0.338 0.000 1.037 17 Y CB 0.869 39.450 38.460 0.201 0.000 1.305 17 Y HN 0.552 nan 8.280 nan 0.000 0.463 18 A N 2.282 125.239 122.820 0.229 0.000 2.362 18 A HA 0.329 4.649 4.320 -0.001 0.000 0.276 18 A C 0.957 178.514 177.584 -0.047 0.000 1.153 18 A CA -0.263 51.696 52.037 -0.130 0.000 0.813 18 A CB 0.916 19.679 19.000 -0.395 0.000 1.081 18 A HN 0.912 nan 8.150 nan 0.000 0.507 19 Q N 2.133 121.819 119.800 -0.189 0.000 2.167 19 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 19 Q C 1.197 177.178 176.000 -0.033 0.000 0.970 19 Q CA 2.639 58.389 55.803 -0.088 0.000 0.855 19 Q CB -0.052 28.582 28.738 -0.173 0.000 0.911 19 Q HN 0.887 nan 8.270 nan 0.000 0.438 20 D N -1.332 119.007 120.400 -0.101 0.000 2.137 20 D HA -0.117 4.522 4.640 -0.001 0.000 0.202 20 D C 1.578 177.876 176.300 -0.003 0.000 0.970 20 D CA 1.978 55.948 54.000 -0.049 0.000 0.837 20 D CB -0.969 39.814 40.800 -0.028 0.000 0.981 20 D HN 0.392 nan 8.370 nan 0.000 0.475 21 T N -3.627 110.920 114.554 -0.012 0.000 3.014 21 T HA 0.148 4.498 4.350 -0.001 0.000 0.250 21 T C 0.618 175.350 174.700 0.054 0.000 1.060 21 T CA -0.312 61.791 62.100 0.006 0.000 1.040 21 T CB 0.114 68.961 68.868 -0.034 0.000 0.971 21 T HN -0.084 nan 8.240 nan 0.000 0.497 22 K N 0.967 121.435 120.400 0.113 0.000 3.129 22 K HA -0.132 4.188 4.320 -0.001 0.000 0.273 22 K C -0.178 176.535 176.600 0.187 0.000 1.123 22 K CA 0.460 56.860 56.287 0.189 0.000 0.800 22 K CB -1.895 30.668 32.500 0.105 0.000 1.238 22 K HN 0.587 nan 8.250 nan 0.000 0.492 23 R N -0.092 120.541 120.500 0.222 0.000 2.500 23 R HA 0.496 4.836 4.340 -0.001 0.000 0.277 23 R C 0.253 176.872 176.300 0.531 0.000 1.026 23 R CA -0.716 55.572 56.100 0.312 0.000 1.058 23 R CB 1.177 31.667 30.300 0.318 0.000 1.078 23 R HN -0.107 nan 8.270 nan 0.000 0.509 24 V N 3.432 123.585 119.914 0.399 0.000 2.483 24 V HA 0.190 4.310 4.120 -0.001 0.000 0.295 24 V C -0.379 175.748 176.094 0.056 0.000 1.035 24 V CA -0.865 61.597 62.300 0.271 0.000 0.896 24 V CB 1.583 33.473 31.823 0.112 0.000 0.986 24 V HN 0.471 nan 8.190 nan 0.000 0.447 25 L N 6.678 127.741 121.223 -0.266 0.000 2.325 25 L HA 0.445 4.784 4.340 -0.001 0.000 0.284 25 L C -0.180 176.504 176.870 -0.310 0.000 1.089 25 L CA 0.573 54.973 54.840 -0.735 0.000 0.836 25 L CB 0.294 41.716 42.059 -1.062 0.000 1.184 25 L HN 0.512 nan 8.230 nan 0.000 0.444 26 M N 6.513 126.005 119.600 -0.181 0.000 2.364 26 M HA 0.454 4.934 4.480 -0.001 0.000 0.334 26 M C -0.855 175.560 176.300 0.192 0.000 1.107 26 M CA -0.427 54.892 55.300 0.033 0.000 0.988 26 M CB 1.613 34.270 32.600 0.095 0.000 1.673 26 M HN 0.423 nan 8.290 nan 0.000 0.441 27 L N 1.708 122.984 121.223 0.090 0.000 2.346 27 L HA 0.468 4.807 4.340 -0.001 0.000 0.276 27 L C 0.077 176.769 176.870 -0.296 0.000 1.006 27 L CA -0.545 54.207 54.840 -0.145 0.000 0.817 27 L CB 2.052 43.718 42.059 -0.653 0.000 1.272 27 L HN 0.644 nan 8.230 nan 0.000 0.421 28 Q N 3.211 122.556 119.800 -0.758 0.000 2.294 28 Q HA 0.289 4.628 4.340 -0.001 0.000 0.257 28 Q C -0.533 175.225 176.000 -0.402 0.000 0.955 28 Q CA -0.507 54.604 55.803 -1.153 0.000 0.936 28 Q CB 0.793 28.584 28.738 -1.579 0.000 1.188 28 Q HN 0.467 nan 8.270 nan 0.000 0.420 29 R N 2.043 122.359 120.500 -0.307 0.000 2.590 29 R HA 0.030 4.369 4.340 -0.001 0.000 0.274 29 R C 1.303 177.483 176.300 -0.201 0.000 1.061 29 R CA 0.137 56.112 56.100 -0.208 0.000 1.081 29 R CB 0.594 30.759 30.300 -0.225 0.000 0.984 29 R HN 0.725 nan 8.270 nan 0.000 0.448 30 R N 1.136 121.512 120.500 -0.206 0.000 2.193 30 R HA -0.075 4.264 4.340 -0.001 0.000 0.213 30 R C 0.332 176.588 176.300 -0.074 0.000 1.055 30 R CA 1.539 57.561 56.100 -0.131 0.000 0.995 30 R CB 0.044 30.267 30.300 -0.127 0.000 0.893 30 R HN 0.623 nan 8.270 nan 0.000 0.459 31 D N -0.605 119.760 120.400 -0.058 0.000 2.367 31 D HA -0.021 4.619 4.640 -0.001 0.000 0.207 31 D C -0.317 176.028 176.300 0.076 0.000 1.034 31 D CA 0.005 54.013 54.000 0.013 0.000 0.861 31 D CB 0.258 41.071 40.800 0.022 0.000 0.943 31 D HN 0.161 nan 8.370 nan 0.000 0.515 32 D N -0.077 120.362 120.400 0.065 0.000 2.381 32 D HA 0.207 4.847 4.640 -0.001 0.000 0.245 32 D C -2.300 174.025 176.300 0.042 0.000 1.297 32 D CA -1.795 52.274 54.000 0.115 0.000 0.931 32 D CB 1.758 42.736 40.800 0.297 0.000 1.334 32 D HN -0.252 nan 8.370 nan 0.000 0.535 33 P HA -0.011 nan 4.420 nan 0.000 0.234 33 P C 0.214 177.476 177.300 -0.064 0.000 1.162 33 P CA 0.817 63.855 63.100 -0.103 0.000 0.759 33 P CB 0.360 32.026 31.700 -0.058 0.000 0.813 34 D N -2.488 117.942 120.400 0.051 0.000 2.369 34 D HA 0.043 4.682 4.640 -0.001 0.000 0.211 34 D C -0.027 176.437 176.300 0.273 0.000 1.077 34 D CA 0.032 54.125 54.000 0.154 0.000 0.842 34 D CB 0.087 40.942 40.800 0.093 0.000 0.947 34 D HN 0.122 nan 8.370 nan 0.000 0.509 35 F N 1.759 121.720 119.950 0.018 0.000 2.303 35 F HA 0.315 4.842 4.527 -0.000 0.000 0.368 35 F C -1.053 174.757 175.800 0.017 0.000 1.105 35 F CA -1.848 56.202 58.000 0.083 0.000 1.153 35 F CB -0.162 38.902 39.000 0.106 0.000 1.362 35 F HN -0.226 nan 8.300 nan 0.000 0.511 36 W N 5.764 127.288 121.300 0.374 0.000 2.438 36 W HA 0.596 5.256 4.660 -0.001 0.000 0.324 36 W C -0.407 176.193 176.519 0.134 0.000 1.119 36 W CA -0.147 57.282 57.345 0.141 0.000 1.221 36 W CB 1.154 30.658 29.460 0.074 0.000 1.253 36 W HN 0.547 nan 8.180 nan 0.000 0.555 37 Q N 0.131 120.043 119.800 0.186 0.000 2.738 37 Q HA 0.620 4.959 4.340 -0.001 0.000 0.301 37 Q C -0.901 175.083 176.000 -0.027 0.000 0.901 37 Q CA -1.080 54.760 55.803 0.061 0.000 0.756 37 Q CB 1.306 29.975 28.738 -0.115 0.000 1.463 37 Q HN 0.252 nan 8.270 nan 0.000 0.432 38 S N -0.045 115.630 115.700 -0.042 0.000 2.641 38 S HA 0.356 4.826 4.470 -0.001 0.000 0.261 38 S C 0.046 174.592 174.600 -0.090 0.000 1.257 38 S CA -0.672 57.483 58.200 -0.075 0.000 0.983 38 S CB 0.806 63.978 63.200 -0.047 0.000 0.990 38 S HN 0.407 nan 8.310 nan 0.000 0.572 39 V N 2.389 122.254 119.914 -0.082 0.000 2.540 39 V HA 0.291 4.411 4.120 -0.001 0.000 0.297 39 V C 0.698 176.798 176.094 0.010 0.000 1.024 39 V CA 0.362 62.634 62.300 -0.048 0.000 1.105 39 V CB -0.179 31.618 31.823 -0.042 0.000 0.938 39 V HN 1.060 nan 8.190 nan 0.000 0.482 40 T N 1.807 116.382 114.554 0.035 0.000 2.883 40 T HA 0.892 5.242 4.350 -0.001 0.000 0.301 40 T C -0.336 174.391 174.700 0.045 0.000 1.158 40 T CA -0.237 61.895 62.100 0.053 0.000 1.007 40 T CB 2.258 71.163 68.868 0.062 0.000 1.186 40 T HN 1.183 nan 8.240 nan 0.000 0.499 41 G N 0.158 108.985 108.800 0.045 0.000 2.547 41 G HA2 0.530 4.490 3.960 -0.001 0.000 0.291 41 G HA3 0.530 4.490 3.960 -0.001 0.000 0.291 41 G C -0.978 173.943 174.900 0.035 0.000 1.471 41 G CA -0.833 44.282 45.100 0.025 0.000 0.798 41 G HN 0.804 nan 8.290 nan 0.000 0.504 42 S N -1.376 114.338 115.700 0.024 0.000 2.600 42 S HA 0.430 4.900 4.470 -0.001 0.000 0.265 42 S C 0.429 175.038 174.600 0.016 0.000 1.325 42 S CA -0.349 57.870 58.200 0.031 0.000 1.002 42 S CB 1.388 64.600 63.200 0.019 0.000 0.921 42 S HN 0.643 nan 8.310 nan 0.000 0.554 43 V N 3.621 123.548 119.914 0.022 0.000 2.334 43 V HA 0.209 4.329 4.120 -0.001 0.000 0.267 43 V C 0.469 176.567 176.094 0.006 0.000 1.040 43 V CA -0.556 61.750 62.300 0.011 0.000 0.866 43 V CB 0.548 32.385 31.823 0.022 0.000 1.019 43 V HN 0.716 nan 8.190 nan 0.000 0.468 44 E N 2.996 123.194 120.200 -0.004 0.000 2.416 44 E HA 0.150 4.500 4.350 -0.001 0.000 0.254 44 E C 0.323 176.923 176.600 -0.001 0.000 1.241 44 E CA -0.193 56.205 56.400 -0.004 0.000 0.969 44 E CB 0.702 30.395 29.700 -0.011 0.000 0.999 44 E HN 0.580 nan 8.360 nan 0.000 0.481 45 E N -0.295 119.905 120.200 -0.000 0.000 2.384 45 E HA 0.191 4.541 4.350 -0.001 0.000 0.266 45 E C 0.401 177.000 176.600 -0.001 0.000 1.012 45 E CA 0.457 56.857 56.400 0.001 0.000 0.901 45 E CB 0.469 30.171 29.700 0.003 0.000 0.967 45 E HN 0.704 nan 8.360 nan 0.000 0.435 46 G N 3.260 112.060 108.800 -0.000 0.000 2.246 46 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.273 46 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.273 46 G C -0.015 174.882 174.900 -0.004 0.000 1.055 46 G CA 0.813 45.912 45.100 -0.001 0.000 0.851 46 G HN 0.538 nan 8.290 nan 0.000 0.500 47 E N -0.124 120.074 120.200 -0.003 0.000 2.308 47 E HA 0.604 4.953 4.350 -0.001 0.000 0.275 47 E C 0.563 177.162 176.600 -0.001 0.000 0.890 47 E CA -0.211 56.184 56.400 -0.007 0.000 0.754 47 E CB 1.382 31.074 29.700 -0.013 0.000 1.207 47 E HN 0.372 nan 8.360 nan 0.000 0.426 48 T N 0.264 114.816 114.554 -0.002 0.000 2.847 48 T HA 0.519 4.868 4.350 -0.001 0.000 0.279 48 T C 1.219 175.921 174.700 0.003 0.000 0.984 48 T CA 0.028 62.136 62.100 0.013 0.000 0.988 48 T CB 1.553 70.435 68.868 0.023 0.000 1.040 48 T HN 0.491 nan 8.240 nan 0.000 0.528 49 A N 1.225 124.076 122.820 0.052 0.000 1.877 49 A HA 0.100 4.420 4.320 -0.001 0.000 0.216 49 A C -0.189 177.272 177.584 -0.206 0.000 1.186 49 A CA 1.220 53.288 52.037 0.050 0.000 0.620 49 A CB -2.007 17.173 19.000 0.301 0.000 0.822 49 A HN 0.734 nan 8.150 nan 0.000 0.443 50 P HA -0.166 nan 4.420 nan 0.000 0.215 50 P C 1.494 178.657 177.300 -0.229 0.000 1.153 50 P CA 1.466 64.396 63.100 -0.284 0.000 0.853 50 P CB -0.135 31.580 31.700 0.025 0.000 0.788 51 Q N -0.669 119.061 119.800 -0.116 0.000 2.096 51 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 51 Q C 2.234 178.164 176.000 -0.117 0.000 0.982 51 Q CA 1.862 57.610 55.803 -0.092 0.000 0.850 51 Q CB -0.751 27.957 28.738 -0.050 0.000 0.901 51 Q HN 0.175 nan 8.270 nan 0.000 0.422 52 A N 0.735 123.477 122.820 -0.131 0.000 1.930 52 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 52 A C 2.237 179.717 177.584 -0.173 0.000 1.175 52 A CA 1.482 53.448 52.037 -0.119 0.000 0.627 52 A CB -0.689 18.262 19.000 -0.082 0.000 0.815 52 A HN 0.411 nan 8.150 nan 0.000 0.443 53 A N -0.420 122.205 122.820 -0.325 0.000 1.873 53 A HA -0.114 4.206 4.320 -0.001 0.000 0.215 53 A C 2.266 179.718 177.584 -0.220 0.000 1.186 53 A CA 1.782 53.592 52.037 -0.380 0.000 0.616 53 A CB -0.557 17.938 19.000 -0.843 0.000 0.823 53 A HN 0.507 nan 8.150 nan 0.000 0.442 54 M N -1.292 118.191 119.600 -0.195 0.000 2.108 54 M HA -0.175 4.304 4.480 -0.001 0.000 0.261 54 M C 2.444 178.694 176.300 -0.082 0.000 1.066 54 M CA 2.003 57.235 55.300 -0.114 0.000 1.107 54 M CB -0.331 32.215 32.600 -0.091 0.000 1.356 54 M HN 0.514 nan 8.290 nan 0.000 0.406 55 R N 0.326 120.777 120.500 -0.081 0.000 2.092 55 R HA -0.145 4.195 4.340 -0.001 0.000 0.231 55 R C 1.917 178.188 176.300 -0.048 0.000 1.119 55 R CA 1.262 57.329 56.100 -0.056 0.000 0.970 55 R CB -0.035 30.235 30.300 -0.051 0.000 0.864 55 R HN 0.253 nan 8.270 nan 0.000 0.440 56 E N 0.274 120.440 120.200 -0.057 0.000 2.085 56 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 56 E C 2.018 178.600 176.600 -0.029 0.000 0.994 56 E CA 1.283 57.660 56.400 -0.038 0.000 0.801 56 E CB -0.176 29.498 29.700 -0.044 0.000 0.743 56 E HN 0.206 nan 8.360 nan 0.000 0.453 57 V N 1.175 121.062 119.914 -0.044 0.000 2.453 57 V HA -0.195 3.925 4.120 -0.001 0.000 0.247 57 V C 2.492 178.569 176.094 -0.029 0.000 1.048 57 V CA 1.667 63.945 62.300 -0.037 0.000 1.049 57 V CB -0.354 31.444 31.823 -0.041 0.000 0.672 57 V HN 0.201 nan 8.190 nan 0.000 0.457 58 K N 0.082 120.464 120.400 -0.031 0.000 2.057 58 K HA -0.207 4.112 4.320 -0.001 0.000 0.206 58 K C 2.150 178.738 176.600 -0.019 0.000 1.050 58 K CA 1.759 58.031 56.287 -0.025 0.000 0.935 58 K CB -0.061 32.423 32.500 -0.027 0.000 0.715 58 K HN 0.517 nan 8.250 nan 0.000 0.439 59 E N 0.099 120.289 120.200 -0.017 0.000 2.047 59 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 59 E C 1.819 178.424 176.600 0.009 0.000 0.987 59 E CA 1.404 57.799 56.400 -0.009 0.000 0.799 59 E CB 0.192 29.886 29.700 -0.010 0.000 0.752 59 E HN 0.351 nan 8.360 nan 0.000 0.449 60 E N -0.458 119.755 120.200 0.022 0.000 2.276 60 E HA -0.052 4.298 4.350 -0.001 0.000 0.193 60 E C 1.399 178.032 176.600 0.054 0.000 0.983 60 E CA 0.884 57.326 56.400 0.069 0.000 0.861 60 E CB 0.955 30.714 29.700 0.098 0.000 0.817 60 E HN 0.190 nan 8.360 nan 0.000 0.485 61 V N -2.691 117.223 119.914 0.000 0.000 3.252 61 V HA 0.184 4.304 4.120 -0.001 0.000 0.320 61 V C 0.086 176.163 176.094 -0.029 0.000 1.459 61 V CA -0.333 61.951 62.300 -0.028 0.000 1.095 61 V CB 0.043 31.816 31.823 -0.083 0.000 0.997 61 V HN 0.025 nan 8.190 nan 0.000 0.469 62 T N 2.116 116.658 114.554 -0.020 0.000 3.433 62 T HA -0.203 4.147 4.350 -0.001 0.000 0.412 62 T C -0.145 174.544 174.700 -0.018 0.000 0.768 62 T CA 1.510 63.597 62.100 -0.021 0.000 2.077 62 T CB -1.987 66.864 68.868 -0.027 0.000 1.700 62 T HN 0.730 nan 8.240 nan 0.000 0.666 63 I N 0.872 121.431 120.570 -0.017 0.000 2.476 63 I HA 0.238 4.408 4.170 -0.001 0.000 0.281 63 I C 0.086 176.194 176.117 -0.015 0.000 1.040 63 I CA -0.820 60.473 61.300 -0.011 0.000 1.094 63 I CB 1.542 39.539 38.000 -0.006 0.000 1.219 63 I HN 0.157 nan 8.210 nan 0.000 0.450 64 D N 5.746 126.138 120.400 -0.013 0.000 2.346 64 D HA 0.075 4.715 4.640 -0.001 0.000 0.260 64 D C 1.050 177.341 176.300 -0.015 0.000 1.252 64 D CA 0.210 54.201 54.000 -0.015 0.000 0.895 64 D CB 1.718 42.510 40.800 -0.013 0.000 1.097 64 D HN 0.251 nan 8.370 nan 0.000 0.489 65 V N 4.373 124.276 119.914 -0.019 0.000 2.261 65 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 65 V C 2.388 178.474 176.094 -0.014 0.000 1.047 65 V CA 1.188 63.477 62.300 -0.018 0.000 1.015 65 V CB -0.212 31.597 31.823 -0.024 0.000 0.642 65 V HN 0.500 nan 8.190 nan 0.000 0.446 66 V N 0.184 120.089 119.914 -0.015 0.000 2.237 66 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 66 V C 2.714 178.802 176.094 -0.009 0.000 1.046 66 V CA 2.140 64.433 62.300 -0.011 0.000 1.007 66 V CB -1.270 30.546 31.823 -0.012 0.000 0.638 66 V HN 0.558 nan 8.190 nan 0.000 0.445 67 A N -0.572 122.242 122.820 -0.009 0.000 1.940 67 A HA -0.261 4.059 4.320 -0.001 0.000 0.219 67 A C 2.070 179.651 177.584 -0.006 0.000 1.176 67 A CA 2.024 54.056 52.037 -0.007 0.000 0.631 67 A CB -0.503 18.492 19.000 -0.008 0.000 0.814 67 A HN 0.669 nan 8.150 nan 0.000 0.446 68 E N -1.415 118.781 120.200 -0.006 0.000 2.489 68 E HA 0.023 4.373 4.350 -0.001 0.000 0.193 68 E C 0.156 176.752 176.600 -0.006 0.000 1.057 68 E CA 0.147 56.545 56.400 -0.004 0.000 0.866 68 E CB 0.053 29.751 29.700 -0.003 0.000 0.916 68 E HN 0.625 nan 8.360 nan 0.000 0.500 69 Q N 0.263 120.059 119.800 -0.007 0.000 2.475 69 Q HA -0.201 4.138 4.340 -0.001 0.000 0.280 69 Q C -0.922 175.073 176.000 -0.010 0.000 1.234 69 Q CA 0.031 55.830 55.803 -0.007 0.000 0.873 69 Q CB -1.175 27.560 28.738 -0.005 0.000 1.256 69 Q HN 0.295 nan 8.270 nan 0.000 0.475 70 L N 0.210 121.426 121.223 -0.012 0.000 2.399 70 L HA 0.432 4.771 4.340 -0.001 0.000 0.266 70 L C 0.852 177.716 176.870 -0.011 0.000 1.114 70 L CA 0.122 54.952 54.840 -0.017 0.000 0.804 70 L CB 1.385 43.432 42.059 -0.021 0.000 1.146 70 L HN 0.151 nan 8.230 nan 0.000 0.451 71 T N 1.790 116.338 114.554 -0.010 0.000 2.749 71 T HA 0.431 4.780 4.350 -0.001 0.000 0.287 71 T C -0.657 174.053 174.700 0.016 0.000 0.970 71 T CA -0.712 61.390 62.100 0.004 0.000 0.980 71 T CB 0.862 69.734 68.868 0.006 0.000 0.924 71 T HN 0.347 nan 8.240 nan 0.000 0.456 72 L N 5.842 127.084 121.223 0.032 0.000 2.313 72 L HA 0.573 4.913 4.340 -0.001 0.000 0.282 72 L C -0.668 176.269 176.870 0.112 0.000 1.092 72 L CA -0.299 54.583 54.840 0.070 0.000 0.831 72 L CB 0.158 42.249 42.059 0.054 0.000 1.159 72 L HN 0.710 nan 8.230 nan 0.000 0.442 73 I N 4.845 125.485 120.570 0.116 0.000 2.312 73 I HA 0.193 4.363 4.170 -0.001 0.000 0.290 73 I C -0.127 176.027 176.117 0.062 0.000 1.008 73 I CA -0.574 60.766 61.300 0.067 0.000 1.226 73 I CB 1.105 39.108 38.000 0.005 0.000 1.371 73 I HN 0.551 nan 8.210 nan 0.000 0.468 74 D N 5.903 126.311 120.400 0.012 0.000 2.389 74 D HA -0.024 4.616 4.640 -0.001 0.000 0.263 74 D C 0.242 176.337 176.300 -0.340 0.000 1.255 74 D CA 0.115 53.928 54.000 -0.310 0.000 0.914 74 D CB 0.749 41.430 40.800 -0.199 0.000 1.116 74 D HN 0.536 nan 8.370 nan 0.000 0.502 75 c N 4.578 122.892 118.600 -0.476 0.000 2.377 75 c HA 0.092 4.661 4.570 -0.001 0.000 0.341 75 c C 0.689 174.628 174.090 -0.252 0.000 1.304 75 c CA -0.275 55.726 56.329 -0.546 0.000 1.690 75 c CB -1.944 39.940 42.510 -1.043 0.000 1.808 75 c HN 0.644 nan 8.230 nan 0.000 0.592 76 Q N 1.460 121.107 119.800 -0.255 0.000 2.377 76 Q HA -0.206 4.133 4.340 -0.001 0.000 0.368 76 Q C -0.211 175.742 176.000 -0.079 0.000 1.284 76 Q CA 0.918 56.628 55.803 -0.155 0.000 1.172 76 Q CB -0.471 28.220 28.738 -0.080 0.000 1.331 76 Q HN 0.593 nan 8.270 nan 0.000 0.311 77 R N 0.734 121.127 120.500 -0.179 0.000 2.522 77 R HA 0.368 4.707 4.340 -0.001 0.000 0.273 77 R C -1.106 174.835 176.300 -0.598 0.000 1.133 77 R CA -0.440 55.455 56.100 -0.342 0.000 0.969 77 R CB 1.993 32.102 30.300 -0.318 0.000 1.235 77 R HN 0.059 nan 8.270 nan 0.000 0.433 78 T N 2.078 116.345 114.554 -0.478 0.000 2.906 78 T HA 0.389 4.738 4.350 -0.001 0.000 0.302 78 T C 0.086 174.600 174.700 -0.310 0.000 1.002 78 T CA -0.661 61.212 62.100 -0.378 0.000 0.988 78 T CB 1.481 70.230 68.868 -0.199 0.000 0.972 78 T HN 0.389 nan 8.240 nan 0.000 0.447 79 V N 0.776 120.516 119.914 -0.290 0.000 2.994 79 V HA 0.794 4.914 4.120 -0.001 0.000 0.318 79 V C -0.434 175.657 176.094 -0.006 0.000 1.085 79 V CA -0.977 61.289 62.300 -0.056 0.000 0.998 79 V CB 2.152 34.042 31.823 0.113 0.000 1.063 79 V HN 0.838 nan 8.190 nan 0.000 0.447 80 E N 1.531 121.785 120.200 0.090 0.000 2.222 80 E HA 0.708 5.057 4.350 -0.001 0.000 0.267 80 E C -1.743 174.992 176.600 0.225 0.000 0.884 80 E CA -0.664 55.726 56.400 -0.016 0.000 0.764 80 E CB 2.144 31.828 29.700 -0.027 0.000 1.169 80 E HN 0.772 nan 8.360 nan 0.000 0.413 81 F N 0.478 120.505 119.950 0.129 0.000 2.662 81 F HA 0.511 5.038 4.527 -0.001 0.000 0.312 81 F C -0.742 175.093 175.800 0.059 0.000 1.113 81 F CA -1.394 56.747 58.000 0.235 0.000 0.951 81 F CB 0.701 39.853 39.000 0.253 0.000 1.344 81 F HN 0.228 nan 8.300 nan 0.000 0.462 82 E N 1.452 121.898 120.200 0.411 0.000 2.360 82 E HA 0.399 4.749 4.350 -0.001 0.000 0.269 82 E C -0.777 175.943 176.600 0.200 0.000 1.022 82 E CA -0.080 56.440 56.400 0.200 0.000 0.887 82 E CB 0.568 30.374 29.700 0.176 0.000 0.990 82 E HN 0.596 nan 8.360 nan 0.000 0.426 83 I N 4.684 125.268 120.570 0.024 0.000 2.529 83 I HA 0.073 4.243 4.170 -0.001 0.000 0.284 83 I C 0.014 176.150 176.117 0.031 0.000 1.082 83 I CA -0.445 60.833 61.300 -0.037 0.000 1.406 83 I CB 0.327 38.190 38.000 -0.228 0.000 1.405 83 I HN 0.459 nan 8.210 nan 0.000 0.548 84 F N 4.542 124.526 119.950 0.056 0.000 2.602 84 F HA -0.049 4.478 4.527 -0.001 0.000 0.385 84 F C 1.892 177.651 175.800 -0.068 0.000 1.063 84 F CA -0.068 57.906 58.000 -0.044 0.000 1.233 84 F CB 0.054 38.913 39.000 -0.236 0.000 1.067 84 F HN 0.605 nan 8.300 nan 0.000 0.564 85 S N 2.144 118.001 115.700 0.262 0.000 2.374 85 S HA -0.310 4.160 4.470 -0.001 0.000 0.227 85 S C 1.585 176.325 174.600 0.233 0.000 1.037 85 S CA 1.663 59.989 58.200 0.209 0.000 1.024 85 S CB -1.226 62.090 63.200 0.194 0.000 0.861 85 S HN 0.833 nan 8.310 nan 0.000 0.456 86 H N -0.200 119.008 119.070 0.230 0.000 2.567 86 H HA 0.350 4.905 4.556 -0.001 0.000 0.276 86 H C 1.271 176.831 175.328 0.386 0.000 1.016 86 H CA 0.534 56.722 56.048 0.234 0.000 1.186 86 H CB -0.139 29.708 29.762 0.141 0.000 1.351 86 H HN 0.294 nan 8.280 nan 0.000 0.605 87 L N -0.632 120.662 121.223 0.118 0.000 2.840 87 L HA 0.274 4.613 4.340 -0.001 0.000 0.249 87 L C 2.382 179.394 176.870 0.237 0.000 1.119 87 L CA 0.271 55.209 54.840 0.165 0.000 0.930 87 L CB -0.136 41.994 42.059 0.119 0.000 1.295 87 L HN 0.161 nan 8.230 nan 0.000 0.534 88 R N 0.219 120.895 120.500 0.295 0.000 2.096 88 R HA -0.221 4.119 4.340 -0.001 0.000 0.240 88 R C 2.195 178.689 176.300 0.323 0.000 1.139 88 R CA 2.049 58.315 56.100 0.276 0.000 0.952 88 R CB -0.302 30.107 30.300 0.181 0.000 0.854 88 R HN 0.574 nan 8.270 nan 0.000 0.436 89 H N -0.510 118.677 119.070 0.195 0.000 2.566 89 H HA -0.021 4.535 4.556 -0.000 0.000 0.285 89 H C 0.826 176.292 175.328 0.230 0.000 1.041 89 H CA 0.693 56.851 56.048 0.183 0.000 1.207 89 H CB -0.179 29.671 29.762 0.147 0.000 1.353 89 H HN 0.166 nan 8.280 nan 0.000 0.604 90 R N 0.041 120.443 120.500 -0.164 0.000 2.297 90 R HA 0.087 4.427 4.340 -0.001 0.000 0.197 90 R C -0.291 175.935 176.300 -0.123 0.000 0.943 90 R CA 0.061 56.056 56.100 -0.176 0.000 1.038 90 R CB -0.072 30.026 30.300 -0.338 0.000 0.957 90 R HN 0.345 nan 8.270 nan 0.000 0.484 91 Y N -0.220 120.079 120.300 -0.001 0.000 2.567 91 Y HA 0.507 5.057 4.550 -0.001 0.000 0.333 91 Y C 0.647 176.188 175.900 -0.599 0.000 1.106 91 Y CA -1.420 56.592 58.100 -0.146 0.000 1.157 91 Y CB 0.647 39.040 38.460 -0.112 0.000 1.277 91 Y HN -0.071 nan 8.280 nan 0.000 0.490 92 A N 2.264 124.686 122.820 -0.664 0.000 2.583 92 A HA 0.193 4.513 4.320 -0.001 0.000 0.231 92 A C -2.511 174.813 177.584 -0.434 0.000 1.065 92 A CA -0.891 50.595 52.037 -0.918 0.000 0.760 92 A CB -0.844 17.911 19.000 -0.409 0.000 1.001 92 A HN 0.452 nan 8.150 nan 0.000 0.509 93 P HA 0.351 nan 4.420 nan 0.000 0.271 93 P C 0.925 178.181 177.300 -0.073 0.000 1.226 93 P CA 1.426 64.460 63.100 -0.109 0.000 0.765 93 P CB 0.813 32.493 31.700 -0.034 0.000 0.835 94 G N 1.733 110.508 108.800 -0.043 0.000 2.232 94 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.226 94 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.226 94 G C 0.013 174.883 174.900 -0.050 0.000 0.996 94 G CA -0.283 44.796 45.100 -0.035 0.000 0.626 94 G HN 0.508 nan 8.290 nan 0.000 0.509 95 V N 2.846 122.718 119.914 -0.069 0.000 2.421 95 V HA 0.455 4.575 4.120 -0.001 0.000 0.271 95 V C 1.507 177.522 176.094 -0.131 0.000 1.031 95 V CA 1.534 63.777 62.300 -0.095 0.000 1.032 95 V CB 0.809 32.585 31.823 -0.078 0.000 1.009 95 V HN 0.800 nan 8.190 nan 0.000 0.477 96 T N 1.851 116.324 114.554 -0.134 0.000 3.058 96 T HA 0.303 4.653 4.350 -0.001 0.000 0.278 96 T C 0.494 175.102 174.700 -0.154 0.000 0.974 96 T CA -0.418 61.609 62.100 -0.121 0.000 0.893 96 T CB 0.435 69.273 68.868 -0.050 0.000 1.138 96 T HN 0.433 nan 8.240 nan 0.000 0.529 97 R N 1.739 122.117 120.500 -0.203 0.000 2.575 97 R HA 0.572 4.911 4.340 -0.001 0.000 0.293 97 R C -1.566 174.527 176.300 -0.345 0.000 0.983 97 R CA -0.498 55.464 56.100 -0.229 0.000 0.887 97 R CB 1.573 31.785 30.300 -0.146 0.000 1.184 97 R HN 0.302 nan 8.270 nan 0.000 0.445 98 N N 0.077 118.455 118.700 -0.536 0.000 2.361 98 N HA 0.360 5.100 4.740 -0.001 0.000 0.302 98 N C -1.281 173.859 175.510 -0.617 0.000 1.074 98 N CA -0.180 52.511 53.050 -0.598 0.000 0.850 98 N CB 1.511 39.553 38.487 -0.741 0.000 1.228 98 N HN 0.339 nan 8.380 nan 0.000 0.491 99 T N 1.776 116.122 114.554 -0.348 0.000 2.779 99 T HA 0.303 4.652 4.350 -0.001 0.000 0.280 99 T C -0.928 173.685 174.700 -0.144 0.000 0.987 99 T CA -0.560 61.396 62.100 -0.239 0.000 0.966 99 T CB 0.949 69.734 68.868 -0.138 0.000 0.933 99 T HN 0.502 nan 8.240 nan 0.000 0.442 100 E N 2.069 122.215 120.200 -0.089 0.000 2.246 100 E HA 0.480 4.830 4.350 -0.001 0.000 0.266 100 E C -1.163 175.461 176.600 0.040 0.000 0.880 100 E CA -0.584 55.858 56.400 0.071 0.000 0.762 100 E CB 1.274 31.130 29.700 0.259 0.000 1.180 100 E HN 0.477 nan 8.360 nan 0.000 0.416 101 S N 3.450 119.226 115.700 0.127 0.000 2.475 101 S HA 0.435 4.905 4.470 -0.001 0.000 0.298 101 S C -1.128 173.660 174.600 0.314 0.000 1.119 101 S CA -0.753 57.488 58.200 0.068 0.000 1.085 101 S CB 0.449 63.713 63.200 0.107 0.000 1.028 101 S HN 0.367 nan 8.310 nan 0.000 0.489 102 W N 2.873 124.160 121.300 -0.023 0.000 2.417 102 W HA 0.593 5.252 4.660 -0.001 0.000 0.317 102 W C -0.730 175.622 176.519 -0.278 0.000 1.121 102 W CA -1.411 55.934 57.345 0.000 0.000 1.208 102 W CB -0.230 29.279 29.460 0.081 0.000 1.253 102 W HN 0.438 nan 8.180 nan 0.000 0.533 103 F N 1.166 121.223 119.950 0.179 0.000 2.593 103 F HA 0.589 5.115 4.527 -0.000 0.000 0.320 103 F C -0.201 175.601 175.800 0.004 0.000 1.060 103 F CA -0.888 57.139 58.000 0.045 0.000 0.940 103 F CB 1.535 40.560 39.000 0.042 0.000 1.268 103 F HN -0.003 nan 8.300 nan 0.000 0.475 104 c N 2.526 121.209 118.600 0.139 0.000 2.482 104 c HA 0.751 5.321 4.570 -0.001 0.000 0.317 104 c C -1.121 173.046 174.090 0.129 0.000 1.197 104 c CA -0.839 55.558 56.329 0.113 0.000 1.432 104 c CB 1.131 43.651 42.510 0.017 0.000 2.062 104 c HN 0.624 nan 8.230 nan 0.000 0.471 105 L N 3.350 124.647 121.223 0.124 0.000 2.376 105 L HA 0.807 5.147 4.340 -0.001 0.000 0.275 105 L C -0.088 176.715 176.870 -0.112 0.000 0.987 105 L CA -0.145 54.712 54.840 0.028 0.000 0.828 105 L CB 1.267 43.341 42.059 0.025 0.000 1.249 105 L HN 0.831 nan 8.230 nan 0.000 0.409 106 A N 6.409 129.068 122.820 -0.269 0.000 2.260 106 A HA 0.658 4.977 4.320 -0.001 0.000 0.308 106 A C -0.678 176.721 177.584 -0.307 0.000 1.254 106 A CA -0.535 51.138 52.037 -0.607 0.000 0.874 106 A CB 0.124 18.717 19.000 -0.678 0.000 1.153 106 A HN 0.736 nan 8.150 nan 0.000 0.527 107 L N 4.623 125.698 121.223 -0.247 0.000 2.350 107 L HA 0.300 4.639 4.340 -0.001 0.000 0.275 107 L C -1.116 175.618 176.870 -0.225 0.000 1.099 107 L CA -1.796 52.959 54.840 -0.140 0.000 0.808 107 L CB 1.383 43.435 42.059 -0.012 0.000 1.149 107 L HN 0.561 nan 8.230 nan 0.000 0.442 108 P HA -0.112 nan 4.420 nan 0.000 0.220 108 P C -0.009 176.842 177.300 -0.748 0.000 1.148 108 P CA 1.496 64.344 63.100 -0.421 0.000 0.803 108 P CB 0.305 31.806 31.700 -0.333 0.000 0.782 109 H N -1.390 117.600 119.070 -0.134 0.000 3.012 109 H HA 0.250 4.805 4.556 -0.001 0.000 0.367 109 H C 0.069 175.215 175.328 -0.305 0.000 1.211 109 H CA -0.775 55.161 56.048 -0.187 0.000 1.139 109 H CB 1.367 31.049 29.762 -0.133 0.000 1.838 109 H HN -0.009 nan 8.280 nan 0.000 0.550 110 E N 1.970 121.942 120.200 -0.379 0.000 2.436 110 E HA 0.166 4.516 4.350 -0.001 0.000 0.262 110 E C 0.301 176.722 176.600 -0.299 0.000 1.063 110 E CA 0.206 56.113 56.400 -0.821 0.000 0.944 110 E CB 1.128 30.220 29.700 -1.013 0.000 0.950 110 E HN 0.522 nan 8.360 nan 0.000 0.444 111 R N 0.402 120.859 120.500 -0.072 0.000 2.734 111 R HA 0.257 4.596 4.340 -0.001 0.000 0.271 111 R C -1.220 175.256 176.300 0.293 0.000 1.021 111 R CA -1.100 55.074 56.100 0.123 0.000 0.893 111 R CB 0.700 31.066 30.300 0.111 0.000 1.244 111 R HN 0.266 nan 8.270 nan 0.000 0.464 112 Q N 1.919 121.845 119.800 0.211 0.000 2.311 112 Q HA 0.243 4.583 4.340 -0.001 0.000 0.272 112 Q C -0.754 175.313 176.000 0.110 0.000 1.012 112 Q CA 0.157 56.105 55.803 0.241 0.000 0.891 112 Q CB 0.699 29.551 28.738 0.190 0.000 1.201 112 Q HN 0.555 nan 8.270 nan 0.000 0.391 113 I N 5.046 125.588 120.570 -0.046 0.000 2.412 113 I HA 0.227 4.396 4.170 -0.001 0.000 0.296 113 I C -0.559 175.556 176.117 -0.003 0.000 0.987 113 I CA -0.869 60.306 61.300 -0.208 0.000 1.180 113 I CB 1.770 39.321 38.000 -0.748 0.000 1.340 113 I HN 0.437 nan 8.210 nan 0.000 0.455 114 V N 7.214 127.111 119.914 -0.027 0.000 2.258 114 V HA 0.142 4.261 4.120 -0.001 0.000 0.258 114 V C -0.005 176.038 176.094 -0.085 0.000 1.121 114 V CA -0.578 61.667 62.300 -0.091 0.000 0.942 114 V CB -0.916 30.855 31.823 -0.086 0.000 1.170 114 V HN 0.468 nan 8.190 nan 0.000 0.487 115 F N 1.716 121.672 119.950 0.010 0.000 2.412 115 F HA 0.586 5.112 4.527 -0.000 0.000 0.348 115 F C 1.107 176.938 175.800 0.052 0.000 1.102 115 F CA -0.218 57.801 58.000 0.031 0.000 1.196 115 F CB 0.907 39.965 39.000 0.096 0.000 1.144 115 F HN 0.219 nan 8.300 nan 0.000 0.541 116 T N 0.333 114.980 114.554 0.154 0.000 3.056 116 T HA 0.116 4.465 4.350 -0.001 0.000 0.243 116 T C 1.131 175.886 174.700 0.091 0.000 0.995 116 T CA 0.697 62.827 62.100 0.050 0.000 1.091 116 T CB -0.063 68.811 68.868 0.010 0.000 0.990 116 T HN 0.792 nan 8.240 nan 0.000 0.464 117 E N -0.458 119.817 120.200 0.125 0.000 2.481 117 E HA 0.157 4.507 4.350 -0.001 0.000 0.198 117 E C -0.409 176.090 176.600 -0.167 0.000 1.027 117 E CA -0.050 56.325 56.400 -0.042 0.000 0.900 117 E CB 0.551 30.168 29.700 -0.139 0.000 0.993 117 E HN 0.533 nan 8.360 nan 0.000 0.482 118 H N -0.738 118.391 119.070 0.099 0.000 2.573 118 H HA 0.242 4.798 4.556 -0.001 0.000 0.351 118 H C 0.959 176.299 175.328 0.020 0.000 1.163 118 H CA -0.513 55.529 56.048 -0.010 0.000 1.205 118 H CB 1.547 31.255 29.762 -0.090 0.000 1.605 118 H HN -0.127 nan 8.280 nan 0.000 0.525 119 L N 0.573 121.768 121.223 -0.047 0.000 2.056 119 L HA 0.118 4.458 4.340 -0.001 0.000 0.207 119 L C 0.948 177.644 176.870 -0.291 0.000 1.078 119 L CA 1.353 56.144 54.840 -0.082 0.000 0.749 119 L CB -0.125 41.843 42.059 -0.151 0.000 0.901 119 L HN 0.645 nan 8.230 nan 0.000 0.433 120 A N -1.888 120.591 122.820 -0.568 0.000 2.515 120 A HA 0.644 4.964 4.320 -0.001 0.000 0.299 120 A C -1.888 175.374 177.584 -0.537 0.000 1.179 120 A CA -0.431 51.138 52.037 -0.781 0.000 0.656 120 A CB 1.090 19.889 19.000 -0.335 0.000 1.306 120 A HN 0.158 nan 8.150 nan 0.000 0.459 121 Y N -1.737 118.348 120.300 -0.359 0.000 2.609 121 Y HA 0.845 5.394 4.550 -0.001 0.000 0.336 121 Y C -0.972 174.962 175.900 0.057 0.000 1.129 121 Y CA -1.019 57.036 58.100 -0.075 0.000 1.040 121 Y CB 1.173 39.491 38.460 -0.237 0.000 1.310 121 Y HN 0.685 nan 8.280 nan 0.000 0.460 122 K N 1.171 121.631 120.400 0.100 0.000 2.482 122 K HA 0.398 4.718 4.320 -0.001 0.000 0.257 122 K C -2.191 174.396 176.600 -0.021 0.000 0.969 122 K CA -0.658 55.595 56.287 -0.057 0.000 0.842 122 K CB 2.457 34.823 32.500 -0.222 0.000 1.359 122 K HN 0.775 nan 8.250 nan 0.000 0.441 123 W N 2.962 124.320 121.300 0.097 0.000 2.294 123 W HA 0.430 5.090 4.660 -0.001 0.000 0.314 123 W C -0.686 175.843 176.519 0.016 0.000 1.044 123 W CA -0.474 56.924 57.345 0.089 0.000 1.284 123 W CB 0.729 30.256 29.460 0.113 0.000 1.231 123 W HN 0.119 nan 8.180 nan 0.000 0.419 124 L N 3.415 124.766 121.223 0.213 0.000 2.342 124 L HA 0.369 4.708 4.340 -0.001 0.000 0.271 124 L C 0.112 177.055 176.870 0.122 0.000 1.008 124 L CA -1.308 53.591 54.840 0.098 0.000 0.818 124 L CB 1.578 43.626 42.059 -0.018 0.000 1.296 124 L HN 0.431 nan 8.230 nan 0.000 0.427 125 D N 1.105 121.550 120.400 0.076 0.000 2.449 125 D HA 0.114 4.754 4.640 -0.001 0.000 0.236 125 D C 0.981 177.302 176.300 0.036 0.000 1.149 125 D CA 0.182 54.217 54.000 0.059 0.000 0.878 125 D CB 1.161 41.980 40.800 0.032 0.000 1.198 125 D HN 0.599 nan 8.370 nan 0.000 0.446 126 A N 2.852 125.689 122.820 0.029 0.000 1.865 126 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 126 A C -0.176 177.402 177.584 -0.010 0.000 1.191 126 A CA 1.377 53.417 52.037 0.005 0.000 0.623 126 A CB -1.769 17.219 19.000 -0.020 0.000 0.826 126 A HN 0.658 nan 8.150 nan 0.000 0.444 127 P HA -0.173 nan 4.420 nan 0.000 0.216 127 P C 1.673 178.962 177.300 -0.019 0.000 1.150 127 P CA 2.105 65.196 63.100 -0.015 0.000 0.843 127 P CB -0.130 31.562 31.700 -0.013 0.000 0.787 128 A N -0.263 122.543 122.820 -0.023 0.000 1.897 128 A HA -0.025 4.294 4.320 -0.001 0.000 0.215 128 A C 2.329 179.880 177.584 -0.054 0.000 1.181 128 A CA 1.881 53.893 52.037 -0.041 0.000 0.620 128 A CB -1.537 17.434 19.000 -0.048 0.000 0.821 128 A HN 0.184 nan 8.150 nan 0.000 0.443 129 A N 0.032 122.826 122.820 -0.042 0.000 1.877 129 A HA 0.134 4.454 4.320 -0.001 0.000 0.216 129 A C 2.493 180.068 177.584 -0.015 0.000 1.186 129 A CA 2.158 54.171 52.037 -0.039 0.000 0.620 129 A CB -1.036 17.955 19.000 -0.014 0.000 0.822 129 A HN 1.073 nan 8.150 nan 0.000 0.443 130 A N -0.518 122.294 122.820 -0.014 0.000 1.969 130 A HA 0.225 4.544 4.320 -0.001 0.000 0.218 130 A C 2.362 179.950 177.584 0.007 0.000 1.169 130 A CA 1.897 53.929 52.037 -0.007 0.000 0.635 130 A CB -0.710 18.279 19.000 -0.017 0.000 0.810 130 A HN 1.033 nan 8.150 nan 0.000 0.445 131 A N -1.236 121.582 122.820 -0.003 0.000 2.072 131 A HA 0.246 4.566 4.320 -0.001 0.000 0.216 131 A C 1.986 179.572 177.584 0.004 0.000 1.156 131 A CA 1.175 53.213 52.037 0.000 0.000 0.701 131 A CB -0.331 18.662 19.000 -0.012 0.000 0.816 131 A HN 0.469 nan 8.150 nan 0.000 0.458 132 L N -0.498 120.721 121.223 -0.007 0.000 2.131 132 L HA 0.069 4.408 4.340 -0.001 0.000 0.206 132 L C 1.512 178.443 176.870 0.100 0.000 1.087 132 L CA 1.472 56.310 54.840 -0.005 0.000 0.767 132 L CB -0.410 41.579 42.059 -0.117 0.000 0.917 132 L HN 0.274 nan 8.230 nan 0.000 0.441 133 T N -0.842 113.789 114.554 0.128 0.000 2.940 133 T HA -0.037 4.313 4.350 -0.001 0.000 0.309 133 T C 1.186 175.968 174.700 0.137 0.000 1.056 133 T CA 0.119 62.354 62.100 0.225 0.000 1.137 133 T CB 0.676 69.671 68.868 0.212 0.000 0.976 133 T HN 0.236 nan 8.240 nan 0.000 0.547 134 K N 2.280 122.723 120.400 0.072 0.000 2.296 134 K HA 0.052 4.371 4.320 -0.001 0.000 0.200 134 K C 0.933 177.490 176.600 -0.071 0.000 1.048 134 K CA 0.199 56.378 56.287 -0.181 0.000 0.966 134 K CB 0.141 32.209 32.500 -0.720 0.000 0.754 134 K HN 0.490 nan 8.250 nan 0.000 0.466 135 S N 1.281 116.990 115.700 0.015 0.000 2.448 135 S HA 0.018 4.488 4.470 -0.001 0.000 0.279 135 S C 1.143 175.687 174.600 -0.093 0.000 1.195 135 S CA -0.950 57.202 58.200 -0.082 0.000 1.051 135 S CB 0.193 63.408 63.200 0.024 0.000 0.948 135 S HN 0.449 nan 8.310 nan 0.000 0.493 136 W N 4.959 126.194 121.300 -0.109 0.000 2.374 136 W HA -0.124 4.536 4.660 -0.000 0.000 0.288 136 W C 1.464 177.965 176.519 -0.030 0.000 1.218 136 W CA 1.171 58.483 57.345 -0.055 0.000 1.245 136 W CB -1.560 27.880 29.460 -0.034 0.000 1.126 136 W HN 0.804 nan 8.180 nan 0.000 0.545 137 S N 0.868 116.112 115.700 -0.761 0.000 2.357 137 S HA -0.252 4.218 4.470 -0.001 0.000 0.221 137 S C 1.712 176.111 174.600 -0.335 0.000 1.031 137 S CA 1.316 59.225 58.200 -0.486 0.000 0.982 137 S CB -1.387 61.469 63.200 -0.573 0.000 0.853 137 S HN 0.468 nan 8.310 nan 0.000 0.458 138 N N 1.646 120.157 118.700 -0.315 0.000 2.094 138 N HA -0.216 4.524 4.740 -0.001 0.000 0.191 138 N C 2.226 177.608 175.510 -0.214 0.000 1.023 138 N CA 1.234 54.125 53.050 -0.265 0.000 0.857 138 N CB -0.193 38.240 38.487 -0.090 0.000 1.013 138 N HN 0.526 nan 8.380 nan 0.000 0.426 139 R N 0.897 121.337 120.500 -0.100 0.000 2.083 139 R HA -0.210 4.129 4.340 -0.001 0.000 0.237 139 R C 2.211 178.467 176.300 -0.074 0.000 1.137 139 R CA 1.794 57.871 56.100 -0.038 0.000 0.951 139 R CB -0.291 30.038 30.300 0.050 0.000 0.851 139 R HN 0.410 nan 8.270 nan 0.000 0.434 140 Q N -0.457 119.303 119.800 -0.065 0.000 2.123 140 Q HA -0.067 4.273 4.340 -0.001 0.000 0.199 140 Q C 2.014 177.845 176.000 -0.282 0.000 0.966 140 Q CA 1.281 57.061 55.803 -0.039 0.000 0.845 140 Q CB -0.037 28.843 28.738 0.237 0.000 0.907 140 Q HN 0.513 nan 8.270 nan 0.000 0.439 141 A N 0.702 123.093 122.820 -0.714 0.000 1.908 141 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 141 A C 1.922 179.347 177.584 -0.266 0.000 1.181 141 A CA 1.304 52.859 52.037 -0.803 0.000 0.627 141 A CB -0.622 17.643 19.000 -1.226 0.000 0.818 141 A HN 0.439 nan 8.150 nan 0.000 0.445 142 I N -0.661 119.778 120.570 -0.219 0.000 2.202 142 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 142 I C 2.527 178.578 176.117 -0.110 0.000 1.091 142 I CA 1.528 62.757 61.300 -0.119 0.000 1.368 142 I CB -0.476 37.472 38.000 -0.087 0.000 1.058 142 I HN 0.397 nan 8.210 nan 0.000 0.410 143 E N 0.423 120.556 120.200 -0.112 0.000 2.085 143 E HA -0.278 4.071 4.350 -0.001 0.000 0.194 143 E C 2.251 178.775 176.600 -0.127 0.000 0.994 143 E CA 1.313 57.658 56.400 -0.092 0.000 0.801 143 E CB -0.090 29.574 29.700 -0.059 0.000 0.743 143 E HN 0.577 nan 8.360 nan 0.000 0.453 144 Q N -0.710 118.963 119.800 -0.211 0.000 2.062 144 Q HA -0.059 4.281 4.340 -0.001 0.000 0.196 144 Q C 1.511 177.290 176.000 -0.367 0.000 0.967 144 Q CA 0.954 56.540 55.803 -0.363 0.000 0.832 144 Q CB 0.124 28.489 28.738 -0.621 0.000 0.899 144 Q HN 0.236 nan 8.270 nan 0.000 0.442 145 F N -1.271 118.647 119.950 -0.052 0.000 2.727 145 F HA 0.077 4.603 4.527 -0.000 0.000 0.302 145 F C 1.426 177.104 175.800 -0.204 0.000 1.097 145 F CA 0.051 58.007 58.000 -0.072 0.000 1.330 145 F CB 0.633 39.619 39.000 -0.024 0.000 1.084 145 F HN -0.147 nan 8.300 nan 0.000 0.578 146 V N -1.240 118.617 119.914 -0.095 0.000 3.054 146 V HA 0.031 4.151 4.120 -0.001 0.000 0.227 146 V C 2.032 178.043 176.094 -0.140 0.000 1.252 146 V CA 0.313 62.462 62.300 -0.252 0.000 1.279 146 V CB -0.198 31.449 31.823 -0.294 0.000 1.118 146 V HN 0.015 nan 8.190 nan 0.000 0.504 147 I N 1.539 122.052 120.570 -0.096 0.000 2.142 147 I HA -0.196 3.974 4.170 -0.001 0.000 0.240 147 I C 1.974 178.062 176.117 -0.048 0.000 1.078 147 I CA 1.684 62.947 61.300 -0.062 0.000 1.343 147 I CB -0.289 37.679 38.000 -0.052 0.000 1.046 147 I HN 0.366 nan 8.210 nan 0.000 0.405 148 N N 0.790 119.457 118.700 -0.056 0.000 2.353 148 N HA 0.155 4.895 4.740 -0.001 0.000 0.185 148 N C 0.560 176.059 175.510 -0.018 0.000 1.098 148 N CA 0.300 53.326 53.050 -0.040 0.000 0.872 148 N CB 0.090 38.543 38.487 -0.056 0.000 0.970 148 N HN 0.227 nan 8.380 nan 0.000 0.467 149 A N 0.000 122.815 122.820 -0.008 0.000 2.254 149 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 149 A CA 0.000 52.059 52.037 0.036 0.000 0.836 149 A CB 0.000 19.046 19.000 0.077 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486