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 1jwh_1_C DATA FIRST_RESID 6 DATA SEQUENCE EVSWISWFCG LRGNEFFCEV DEDYIQDKFN LTGLNEQVPH YRQALDMILD DATA SEQUENCE LEPDEELEDN PNQSDLIEQA AEMLYGLIHA RYILTNRGIA QMLEKYQQGD DATA SEQUENCE FGYCPRVYCE NQPMLPIGLS DIPGEAMVKL YCPKCMDVYT PKSSRHHHTD DATA SEQUENCE GAYFGTGFPH MLFMVHPEYR PKRPANQFVP RLYGFKIHPM AYQLQLQAAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.604 176.600 0.006 0.000 1.382 6 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 6 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 7 V N -0.669 119.253 119.914 0.013 0.000 2.888 7 V HA 0.683 4.804 4.120 0.001 0.000 0.309 7 V C 0.496 176.625 176.094 0.057 0.000 1.114 7 V CA -0.765 61.557 62.300 0.036 0.000 0.940 7 V CB 1.498 33.349 31.823 0.047 0.000 1.021 7 V HN 0.128 nan 8.190 nan 0.000 0.426 8 S N 1.494 117.236 115.700 0.070 0.000 2.605 8 S HA -0.146 4.325 4.470 0.001 0.000 0.309 8 S C 0.611 175.320 174.600 0.181 0.000 1.257 8 S CA 1.220 59.484 58.200 0.107 0.000 1.033 8 S CB 0.030 63.282 63.200 0.087 0.000 0.742 8 S HN 1.105 nan 8.310 nan 0.000 0.487 9 W N 4.754 126.074 121.300 0.032 0.000 2.409 9 W HA -0.015 4.646 4.660 0.001 0.000 0.299 9 W C 1.431 178.082 176.519 0.219 0.000 1.203 9 W CA 1.082 58.498 57.345 0.119 0.000 1.298 9 W CB -0.393 29.065 29.460 -0.004 0.000 1.127 9 W HN 0.773 nan 8.180 nan 0.000 0.528 10 I N 0.198 120.876 120.570 0.180 0.000 2.127 10 I HA -0.323 3.848 4.170 0.001 0.000 0.241 10 I C 2.676 178.784 176.117 -0.016 0.000 1.075 10 I CA 2.124 63.399 61.300 -0.042 0.000 1.334 10 I CB -1.668 36.325 38.000 -0.012 0.000 1.040 10 I HN -0.091 nan 8.210 nan 0.000 0.405 11 S N -0.940 114.791 115.700 0.051 0.000 2.469 11 S HA -0.206 4.265 4.470 0.001 0.000 0.238 11 S C 1.647 176.270 174.600 0.038 0.000 0.998 11 S CA 0.807 59.037 58.200 0.049 0.000 0.957 11 S CB -0.441 62.798 63.200 0.066 0.000 0.764 11 S HN 0.588 nan 8.310 nan 0.000 0.514 12 W N 0.566 121.770 121.300 -0.161 0.000 2.488 12 W HA 0.100 4.760 4.660 0.001 0.000 0.304 12 W C 1.590 177.962 176.519 -0.246 0.000 1.175 12 W CA 0.612 57.842 57.345 -0.191 0.000 1.365 12 W CB -0.870 28.460 29.460 -0.217 0.000 1.131 12 W HN 0.289 nan 8.180 nan 0.000 0.520 13 F N 1.111 120.536 119.950 -0.874 0.000 2.293 13 F HA -0.075 4.453 4.527 0.001 0.000 0.300 13 F C 1.505 176.983 175.800 -0.537 0.000 1.086 13 F CA 1.372 58.693 58.000 -1.131 0.000 1.375 13 F CB -0.526 37.760 39.000 -1.191 0.000 1.045 13 F HN -0.179 nan 8.300 nan 0.000 0.516 14 C N 0.944 120.033 119.300 -0.352 0.000 2.454 14 C HA 0.437 4.897 4.460 0.001 0.000 0.321 14 C C 1.942 176.802 174.990 -0.216 0.000 1.299 14 C CA 0.518 59.428 59.018 -0.179 0.000 1.683 14 C CB -1.513 26.282 27.740 0.092 0.000 1.772 14 C HN 0.673 nan 8.230 nan 0.000 0.596 15 G N -0.358 108.218 108.800 -0.374 0.000 4.008 15 G HA2 0.397 4.358 3.960 0.001 0.000 0.278 15 G HA3 0.397 4.358 3.960 0.001 0.000 0.278 15 G C 0.079 174.769 174.900 -0.351 0.000 1.021 15 G CA -0.021 44.911 45.100 -0.280 0.000 0.833 15 G HN 0.394 nan 8.290 nan 0.000 0.454 16 L N -0.149 120.770 121.223 -0.507 0.000 2.376 16 L HA 0.572 4.912 4.340 0.001 0.000 0.267 16 L C 0.649 177.332 176.870 -0.313 0.000 1.035 16 L CA -1.286 53.292 54.840 -0.436 0.000 0.800 16 L CB 0.940 42.644 42.059 -0.592 0.000 1.290 16 L HN -0.112 nan 8.230 nan 0.000 0.462 17 R N 0.321 120.695 120.500 -0.210 0.000 2.522 17 R HA 0.152 4.493 4.340 0.001 0.000 0.284 17 R C 0.942 177.148 176.300 -0.157 0.000 1.032 17 R CA 1.087 57.105 56.100 -0.136 0.000 1.049 17 R CB 0.145 30.402 30.300 -0.072 0.000 0.956 17 R HN 0.950 nan 8.270 nan 0.000 0.422 18 G N 2.714 111.421 108.800 -0.155 0.000 2.267 18 G HA2 -0.297 3.664 3.960 0.001 0.000 0.257 18 G HA3 -0.297 3.664 3.960 0.001 0.000 0.257 18 G C 0.427 174.951 174.900 -0.626 0.000 0.998 18 G CA 0.142 45.041 45.100 -0.335 0.000 0.620 18 G HN 0.671 nan 8.290 nan 0.000 0.529 19 N N 0.909 119.344 118.700 -0.441 0.000 2.346 19 N HA 0.247 4.988 4.740 0.001 0.000 0.225 19 N C 1.234 176.572 175.510 -0.286 0.000 1.144 19 N CA 0.614 53.466 53.050 -0.329 0.000 0.837 19 N CB 0.479 38.689 38.487 -0.462 0.000 1.069 19 N HN 0.463 nan 8.380 nan 0.000 0.487 20 E N -0.203 119.698 120.200 -0.499 0.000 2.158 20 E HA 0.041 4.392 4.350 0.001 0.000 0.191 20 E C 0.980 177.511 176.600 -0.115 0.000 0.982 20 E CA 0.659 56.862 56.400 -0.328 0.000 0.823 20 E CB -0.115 29.357 29.700 -0.380 0.000 0.766 20 E HN 0.227 nan 8.360 nan 0.000 0.468 21 F N -0.093 119.753 119.950 -0.173 0.000 2.259 21 F HA 0.053 4.581 4.527 0.001 0.000 0.298 21 F C 0.696 176.743 175.800 0.412 0.000 1.088 21 F CA -0.107 57.992 58.000 0.166 0.000 1.358 21 F CB -0.768 38.179 39.000 -0.089 0.000 1.040 21 F HN -0.105 nan 8.300 nan 0.000 0.505 22 F N 1.080 121.268 119.950 0.396 0.000 2.572 22 F HA 0.153 4.680 4.527 0.001 0.000 0.370 22 F C 0.967 176.993 175.800 0.377 0.000 1.103 22 F CA -1.418 56.705 58.000 0.205 0.000 1.286 22 F CB -0.174 38.783 39.000 -0.071 0.000 1.105 22 F HN -0.020 nan 8.300 nan 0.000 0.583 23 C N 1.514 121.345 119.300 0.885 0.000 2.435 23 C HA 0.583 5.043 4.460 0.001 0.000 0.333 23 C C -0.297 174.963 174.990 0.450 0.000 1.202 23 C CA -1.246 58.077 59.018 0.508 0.000 1.830 23 C CB 0.660 28.640 27.740 0.400 0.000 2.326 23 C HN 0.819 nan 8.230 nan 0.000 0.507 24 E N 1.583 121.967 120.200 0.306 0.000 2.328 24 E HA 0.242 4.593 4.350 0.001 0.000 0.265 24 E C -0.482 176.203 176.600 0.142 0.000 1.057 24 E CA -0.119 56.428 56.400 0.245 0.000 0.916 24 E CB 0.659 30.448 29.700 0.148 0.000 0.993 24 E HN 0.583 nan 8.360 nan 0.000 0.446 25 V N 5.686 125.652 119.914 0.087 0.000 2.287 25 V HA -0.052 4.068 4.120 0.001 0.000 0.246 25 V C 0.332 176.262 176.094 -0.273 0.000 1.165 25 V CA -0.587 61.485 62.300 -0.379 0.000 1.088 25 V CB -0.765 30.863 31.823 -0.325 0.000 1.242 25 V HN 0.641 nan 8.190 nan 0.000 0.497 26 D N 3.715 124.001 120.400 -0.191 0.000 2.648 26 D HA -0.164 4.477 4.640 0.001 0.000 0.229 26 D C 1.125 177.390 176.300 -0.060 0.000 1.119 26 D CA 0.223 54.186 54.000 -0.061 0.000 0.850 26 D CB 1.089 41.897 40.800 0.014 0.000 1.169 26 D HN 0.806 nan 8.370 nan 0.000 0.489 27 E N 1.486 121.673 120.200 -0.021 0.000 2.409 27 E HA -0.215 4.136 4.350 0.001 0.000 0.198 27 E C 0.375 176.996 176.600 0.034 0.000 1.024 27 E CA 0.659 57.053 56.400 -0.009 0.000 0.861 27 E CB -0.202 29.485 29.700 -0.023 0.000 0.788 27 E HN 0.403 nan 8.360 nan 0.000 0.521 28 D N 0.653 121.091 120.400 0.064 0.000 2.172 28 D HA -0.244 4.397 4.640 0.001 0.000 0.196 28 D C 1.346 177.740 176.300 0.157 0.000 0.999 28 D CA 1.373 55.433 54.000 0.099 0.000 0.856 28 D CB -0.257 40.613 40.800 0.116 0.000 0.934 28 D HN 0.347 nan 8.370 nan 0.000 0.453 29 Y N 0.254 120.568 120.300 0.023 0.000 2.448 29 Y HA 0.150 4.701 4.550 0.001 0.000 0.289 29 Y C 1.779 177.687 175.900 0.014 0.000 1.114 29 Y CA 0.516 58.643 58.100 0.046 0.000 1.235 29 Y CB 0.066 38.575 38.460 0.082 0.000 1.045 29 Y HN -0.039 nan 8.280 nan 0.000 0.554 30 I N -0.405 120.156 120.570 -0.015 0.000 2.333 30 I HA -0.265 3.905 4.170 0.001 0.000 0.246 30 I C 2.116 178.174 176.117 -0.098 0.000 1.106 30 I CA 1.129 62.368 61.300 -0.101 0.000 1.411 30 I CB -0.430 37.529 38.000 -0.069 0.000 1.082 30 I HN 0.182 nan 8.210 nan 0.000 0.420 31 Q N 0.330 120.099 119.800 -0.051 0.000 2.084 31 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 31 Q C 0.989 176.973 176.000 -0.025 0.000 0.978 31 Q CA 0.942 56.723 55.803 -0.038 0.000 0.844 31 Q CB -0.292 28.438 28.738 -0.015 0.000 0.898 31 Q HN 0.353 nan 8.270 nan 0.000 0.426 32 D N 1.704 122.097 120.400 -0.012 0.000 2.606 32 D HA -0.066 4.575 4.640 0.001 0.000 0.234 32 D C 0.185 176.488 176.300 0.006 0.000 1.140 32 D CA 0.284 54.303 54.000 0.031 0.000 1.182 32 D CB 0.019 40.870 40.800 0.085 0.000 1.130 32 D HN 0.119 nan 8.370 nan 0.000 0.485 33 K N 0.888 121.295 120.400 0.011 0.000 2.521 33 K HA -0.219 4.102 4.320 0.001 0.000 0.198 33 K C 1.487 178.121 176.600 0.057 0.000 1.046 33 K CA 0.500 56.795 56.287 0.014 0.000 0.931 33 K CB -0.222 32.299 32.500 0.035 0.000 0.764 33 K HN 0.402 nan 8.250 nan 0.000 0.487 34 F N 1.796 121.701 119.950 -0.075 0.000 2.451 34 F HA -0.110 4.418 4.527 0.001 0.000 0.299 34 F C 1.255 177.005 175.800 -0.083 0.000 1.101 34 F CA 1.069 59.035 58.000 -0.057 0.000 1.436 34 F CB -0.022 38.957 39.000 -0.034 0.000 1.074 34 F HN 0.043 nan 8.300 nan 0.000 0.553 35 N N 0.796 119.289 118.700 -0.346 0.000 2.349 35 N HA 0.032 4.772 4.740 0.001 0.000 0.180 35 N C 1.885 177.215 175.510 -0.300 0.000 1.024 35 N CA 1.087 53.827 53.050 -0.517 0.000 0.869 35 N CB -0.632 37.305 38.487 -0.917 0.000 1.022 35 N HN 0.333 nan 8.380 nan 0.000 0.433 36 L N 1.745 122.850 121.223 -0.196 0.000 2.661 36 L HA -0.039 4.302 4.340 0.001 0.000 0.236 36 L C 0.356 177.205 176.870 -0.035 0.000 1.176 36 L CA 0.380 55.188 54.840 -0.053 0.000 0.836 36 L CB -1.539 40.554 42.059 0.056 0.000 0.960 36 L HN -0.011 nan 8.230 nan 0.000 0.455 37 T N 0.572 115.073 114.554 -0.088 0.000 2.902 37 T HA 0.054 4.405 4.350 0.001 0.000 0.317 37 T C 1.471 176.111 174.700 -0.100 0.000 1.064 37 T CA 0.924 62.972 62.100 -0.085 0.000 1.130 37 T CB 0.604 69.413 68.868 -0.100 0.000 1.073 37 T HN 0.623 nan 8.240 nan 0.000 0.524 38 G N 1.340 110.073 108.800 -0.112 0.000 2.300 38 G HA2 -0.332 3.629 3.960 0.001 0.000 0.267 38 G HA3 -0.332 3.629 3.960 0.001 0.000 0.267 38 G C 1.032 175.839 174.900 -0.156 0.000 0.980 38 G CA 0.831 45.860 45.100 -0.119 0.000 0.635 38 G HN 0.672 nan 8.290 nan 0.000 0.552 39 L N 1.205 122.320 121.223 -0.181 0.000 2.027 39 L HA -0.135 4.206 4.340 0.001 0.000 0.206 39 L C 2.987 179.642 176.870 -0.359 0.000 1.074 39 L CA 1.930 56.666 54.840 -0.173 0.000 0.745 39 L CB -0.788 41.263 42.059 -0.014 0.000 0.898 39 L HN 0.611 nan 8.230 nan 0.000 0.433 40 N N 1.397 119.568 118.700 -0.881 0.000 2.144 40 N HA -0.291 4.450 4.740 0.001 0.000 0.195 40 N C 0.972 176.254 175.510 -0.380 0.000 1.006 40 N CA 1.985 54.392 53.050 -1.072 0.000 0.880 40 N CB -0.845 37.006 38.487 -1.060 0.000 1.018 40 N HN 0.633 nan 8.380 nan 0.000 0.443 41 E N 0.025 120.072 120.200 -0.255 0.000 2.320 41 E HA 0.080 4.430 4.350 0.001 0.000 0.189 41 E C 0.624 177.174 176.600 -0.083 0.000 1.100 41 E CA -0.026 56.295 56.400 -0.131 0.000 1.009 41 E CB 0.070 29.708 29.700 -0.103 0.000 1.145 41 E HN 0.555 nan 8.360 nan 0.000 0.454 42 Q N 0.109 119.860 119.800 -0.082 0.000 2.061 42 Q HA 0.171 4.512 4.340 0.001 0.000 0.159 42 Q C 0.354 176.351 176.000 -0.006 0.000 0.530 42 Q CA -0.313 55.470 55.803 -0.032 0.000 0.728 42 Q CB 0.456 29.178 28.738 -0.026 0.000 1.004 42 Q HN 0.071 nan 8.270 nan 0.000 0.426 43 V N 4.816 124.741 119.914 0.019 0.000 2.901 43 V HA 0.042 4.163 4.120 0.001 0.000 0.307 43 V C -2.021 174.105 176.094 0.053 0.000 1.084 43 V CA -0.523 61.805 62.300 0.046 0.000 1.184 43 V CB -0.113 31.760 31.823 0.084 0.000 0.941 43 V HN 0.354 nan 8.190 nan 0.000 0.493 44 P HA 0.270 nan 4.420 nan 0.000 0.286 44 P C -0.203 177.127 177.300 0.049 0.000 1.261 44 P CA -0.310 62.768 63.100 -0.036 0.000 0.821 44 P CB 0.356 31.947 31.700 -0.181 0.000 1.013 45 H N -0.812 118.286 119.070 0.048 0.000 2.791 45 H HA -0.255 4.302 4.556 0.001 0.000 0.302 45 H C 0.685 176.036 175.328 0.038 0.000 1.198 45 H CA -0.030 56.036 56.048 0.031 0.000 1.145 45 H CB -1.821 27.939 29.762 -0.002 0.000 1.385 45 H HN 0.470 nan 8.280 nan 0.000 0.409 46 Y N 1.558 121.892 120.300 0.057 0.000 2.038 46 Y HA -0.426 4.125 4.550 0.001 0.000 0.266 46 Y C 2.501 178.381 175.900 -0.034 0.000 1.220 46 Y CA 2.829 60.925 58.100 -0.008 0.000 1.107 46 Y CB -0.357 38.093 38.460 -0.015 0.000 0.932 46 Y HN 0.377 nan 8.280 nan 0.000 0.500 47 R N 0.191 120.635 120.500 -0.094 0.000 2.187 47 R HA -0.204 4.136 4.340 0.001 0.000 0.215 47 R C 2.365 178.545 176.300 -0.201 0.000 1.106 47 R CA 2.479 58.456 56.100 -0.205 0.000 0.869 47 R CB -1.184 29.070 30.300 -0.077 0.000 0.789 47 R HN 0.589 nan 8.270 nan 0.000 0.447 48 Q N -0.451 119.272 119.800 -0.129 0.000 2.231 48 Q HA -0.350 3.990 4.340 0.001 0.000 0.217 48 Q C 1.956 177.863 176.000 -0.154 0.000 1.013 48 Q CA 2.403 58.129 55.803 -0.129 0.000 0.917 48 Q CB -0.520 28.151 28.738 -0.111 0.000 0.968 48 Q HN 0.568 nan 8.270 nan 0.000 0.414 49 A N 0.834 123.565 122.820 -0.149 0.000 1.825 49 A HA -0.154 4.167 4.320 0.001 0.000 0.214 49 A C 2.009 179.399 177.584 -0.323 0.000 1.206 49 A CA 1.301 53.217 52.037 -0.201 0.000 0.609 49 A CB -0.840 18.074 19.000 -0.143 0.000 0.851 49 A HN 0.347 nan 8.150 nan 0.000 0.445 50 L N 0.578 121.575 121.223 -0.376 0.000 2.270 50 L HA -0.231 4.110 4.340 0.001 0.000 0.217 50 L C 1.353 178.008 176.870 -0.358 0.000 1.107 50 L CA 2.608 57.197 54.840 -0.420 0.000 0.772 50 L CB -1.130 40.598 42.059 -0.551 0.000 0.902 50 L HN 0.465 nan 8.230 nan 0.000 0.439 51 D N -0.997 119.220 120.400 -0.305 0.000 2.077 51 D HA -0.239 4.402 4.640 0.001 0.000 0.196 51 D C 2.218 178.346 176.300 -0.287 0.000 0.986 51 D CA 1.777 55.629 54.000 -0.247 0.000 0.829 51 D CB -0.326 40.358 40.800 -0.193 0.000 0.983 51 D HN 0.430 nan 8.370 nan 0.000 0.453 52 M N 0.323 119.729 119.600 -0.323 0.000 2.146 52 M HA -0.225 4.256 4.480 0.001 0.000 0.256 52 M C 1.595 177.512 176.300 -0.638 0.000 1.075 52 M CA 1.616 56.673 55.300 -0.404 0.000 1.082 52 M CB -0.140 32.218 32.600 -0.404 0.000 1.355 52 M HN 0.049 nan 8.290 nan 0.000 0.402 53 I N -0.066 120.066 120.570 -0.730 0.000 2.439 53 I HA -0.231 3.939 4.170 0.001 0.000 0.251 53 I C 1.848 177.717 176.117 -0.413 0.000 1.139 53 I CA 0.909 61.672 61.300 -0.895 0.000 1.438 53 I CB -0.234 37.288 38.000 -0.798 0.000 1.085 53 I HN 0.367 nan 8.210 nan 0.000 0.427 54 L N 0.033 121.079 121.223 -0.296 0.000 2.558 54 L HA 0.063 4.404 4.340 0.001 0.000 0.225 54 L C -0.333 176.467 176.870 -0.116 0.000 1.128 54 L CA 0.180 54.918 54.840 -0.169 0.000 0.868 54 L CB -0.160 41.804 42.059 -0.157 0.000 1.006 54 L HN 0.249 nan 8.230 nan 0.000 0.454 55 D N 0.521 120.836 120.400 -0.142 0.000 3.293 55 D HA -0.143 4.498 4.640 0.001 0.000 0.252 55 D C 0.266 176.514 176.300 -0.086 0.000 1.073 55 D CA 0.457 54.403 54.000 -0.091 0.000 0.957 55 D CB -1.190 39.594 40.800 -0.027 0.000 0.987 55 D HN 0.244 nan 8.370 nan 0.000 0.422 56 L N -0.042 121.116 121.223 -0.108 0.000 2.814 56 L HA 0.420 4.761 4.340 0.001 0.000 0.183 56 L C 0.828 177.651 176.870 -0.078 0.000 1.362 56 L CA -0.147 54.639 54.840 -0.090 0.000 1.674 56 L CB 0.255 42.252 42.059 -0.104 0.000 1.673 56 L HN 0.107 nan 8.230 nan 0.000 0.869 57 E N -0.756 119.393 120.200 -0.084 0.000 2.363 57 E HA 0.331 4.682 4.350 0.001 0.000 0.281 57 E C -2.449 174.104 176.600 -0.078 0.000 0.953 57 E CA -1.327 55.030 56.400 -0.072 0.000 0.778 57 E CB 2.410 32.075 29.700 -0.059 0.000 1.220 57 E HN 0.030 nan 8.360 nan 0.000 0.431 58 P HA 0.234 nan 4.420 nan 0.000 0.300 58 P C -0.913 176.348 177.300 -0.065 0.000 1.294 58 P CA -0.041 63.017 63.100 -0.070 0.000 0.757 58 P CB 0.370 32.035 31.700 -0.060 0.000 1.377 59 D N -2.238 118.127 120.400 -0.059 0.000 3.078 59 D HA 0.087 4.728 4.640 0.001 0.000 0.363 59 D C 0.002 176.276 176.300 -0.045 0.000 1.391 59 D CA -0.067 53.900 54.000 -0.055 0.000 0.754 59 D CB -0.256 40.504 40.800 -0.066 0.000 1.238 59 D HN 0.183 nan 8.370 nan 0.000 0.500 60 E N 0.125 120.301 120.200 -0.039 0.000 2.393 60 E HA -0.166 4.185 4.350 0.001 0.000 0.201 60 E C 1.076 177.661 176.600 -0.025 0.000 1.025 60 E CA 1.031 57.412 56.400 -0.031 0.000 0.856 60 E CB 0.193 29.875 29.700 -0.030 0.000 0.771 60 E HN 0.211 nan 8.360 nan 0.000 0.526 61 E N -0.639 119.547 120.200 -0.024 0.000 2.514 61 E HA 0.137 4.488 4.350 0.001 0.000 0.215 61 E C 0.061 176.650 176.600 -0.018 0.000 0.946 61 E CA -0.286 56.103 56.400 -0.019 0.000 1.038 61 E CB 0.240 29.929 29.700 -0.018 0.000 1.069 61 E HN 0.212 nan 8.360 nan 0.000 0.503 62 L N 0.064 121.273 121.223 -0.022 0.000 2.477 62 L HA 0.114 4.455 4.340 0.001 0.000 0.289 62 L C 0.623 177.483 176.870 -0.016 0.000 1.279 62 L CA -0.001 54.825 54.840 -0.023 0.000 0.825 62 L CB 0.517 42.556 42.059 -0.032 0.000 1.085 62 L HN -0.228 nan 8.230 nan 0.000 0.548 63 E N -0.213 119.978 120.200 -0.014 0.000 2.973 63 E HA 0.131 4.482 4.350 0.001 0.000 0.279 63 E C -0.249 176.349 176.600 -0.002 0.000 1.473 63 E CA 1.026 57.422 56.400 -0.006 0.000 1.251 63 E CB 0.226 29.924 29.700 -0.004 0.000 1.063 63 E HN 0.901 nan 8.360 nan 0.000 0.685 64 D N -1.376 119.028 120.400 0.005 0.000 3.091 64 D HA 0.067 4.708 4.640 0.001 0.000 0.306 64 D C 0.329 176.641 176.300 0.019 0.000 1.660 64 D CA -0.070 53.938 54.000 0.013 0.000 0.795 64 D CB -0.305 40.502 40.800 0.011 0.000 1.331 64 D HN 0.300 nan 8.370 nan 0.000 0.490 65 N N 0.874 119.586 118.700 0.019 0.000 2.043 65 N HA -0.069 4.672 4.740 0.001 0.000 0.193 65 N C -1.053 174.475 175.510 0.030 0.000 1.037 65 N CA 1.274 54.337 53.050 0.021 0.000 0.851 65 N CB -0.336 38.162 38.487 0.019 0.000 1.027 65 N HN 0.251 nan 8.380 nan 0.000 0.422 66 P HA 0.085 nan 4.420 nan 0.000 0.253 66 P C -0.485 176.846 177.300 0.053 0.000 1.281 66 P CA 0.119 63.250 63.100 0.051 0.000 0.792 66 P CB -0.629 31.119 31.700 0.080 0.000 1.193 67 N N 0.019 118.744 118.700 0.043 0.000 2.708 67 N HA -0.317 4.424 4.740 0.001 0.000 0.249 67 N C 1.236 176.777 175.510 0.051 0.000 1.097 67 N CA 0.217 53.291 53.050 0.040 0.000 0.710 67 N CB -0.632 37.877 38.487 0.037 0.000 1.032 67 N HN 0.223 nan 8.380 nan 0.000 0.551 68 Q N 0.321 120.161 119.800 0.066 0.000 2.197 68 Q HA -0.252 4.089 4.340 0.001 0.000 0.211 68 Q C 1.685 177.721 176.000 0.060 0.000 0.993 68 Q CA 2.149 58.008 55.803 0.093 0.000 0.883 68 Q CB -0.289 28.494 28.738 0.075 0.000 0.916 68 Q HN 0.505 nan 8.270 nan 0.000 0.418 69 S N -0.750 114.969 115.700 0.033 0.000 2.488 69 S HA -0.188 4.283 4.470 0.001 0.000 0.246 69 S C 0.960 175.577 174.600 0.028 0.000 0.992 69 S CA 1.756 59.967 58.200 0.019 0.000 0.963 69 S CB -0.119 63.087 63.200 0.011 0.000 0.754 69 S HN 0.587 nan 8.310 nan 0.000 0.519 70 D N -1.024 119.402 120.400 0.044 0.000 2.348 70 D HA 0.210 4.851 4.640 0.001 0.000 0.283 70 D C 1.467 177.805 176.300 0.063 0.000 1.096 70 D CA -0.108 53.925 54.000 0.054 0.000 0.863 70 D CB -0.285 40.547 40.800 0.054 0.000 1.465 70 D HN 0.302 nan 8.370 nan 0.000 0.515 71 L N 0.386 121.647 121.223 0.062 0.000 2.265 71 L HA -0.063 4.278 4.340 0.001 0.000 0.215 71 L C 1.605 178.509 176.870 0.055 0.000 1.117 71 L CA 0.675 55.547 54.840 0.054 0.000 0.782 71 L CB 0.002 42.089 42.059 0.046 0.000 0.914 71 L HN 0.110 nan 8.230 nan 0.000 0.441 72 I N -0.386 120.228 120.570 0.073 0.000 2.406 72 I HA -0.204 3.966 4.170 0.001 0.000 0.249 72 I C 2.383 178.515 176.117 0.025 0.000 1.122 72 I CA 1.014 62.348 61.300 0.056 0.000 1.431 72 I CB -0.294 37.729 38.000 0.039 0.000 1.087 72 I HN 0.195 nan 8.210 nan 0.000 0.424 73 E N 0.331 120.562 120.200 0.052 0.000 2.086 73 E HA -0.316 4.035 4.350 0.001 0.000 0.200 73 E C 2.080 178.751 176.600 0.119 0.000 1.012 73 E CA 1.636 58.095 56.400 0.099 0.000 0.812 73 E CB -0.389 29.393 29.700 0.138 0.000 0.743 73 E HN 0.638 nan 8.360 nan 0.000 0.453 74 Q N 0.402 120.263 119.800 0.103 0.000 2.002 74 Q HA -0.163 4.178 4.340 0.001 0.000 0.204 74 Q C 2.321 178.363 176.000 0.069 0.000 0.988 74 Q CA 1.713 57.579 55.803 0.105 0.000 0.843 74 Q CB -0.366 28.422 28.738 0.083 0.000 0.908 74 Q HN 0.284 nan 8.270 nan 0.000 0.420 75 A N 1.323 124.160 122.820 0.028 0.000 1.917 75 A HA -0.233 4.088 4.320 0.001 0.000 0.219 75 A C 2.346 179.900 177.584 -0.050 0.000 1.182 75 A CA 1.894 53.929 52.037 -0.004 0.000 0.633 75 A CB -1.046 17.950 19.000 -0.007 0.000 0.819 75 A HN 0.441 nan 8.150 nan 0.000 0.448 76 A N -0.293 122.476 122.820 -0.086 0.000 1.859 76 A HA -0.255 4.065 4.320 0.001 0.000 0.217 76 A C 2.102 179.605 177.584 -0.135 0.000 1.198 76 A CA 2.091 53.988 52.037 -0.233 0.000 0.629 76 A CB -0.734 18.078 19.000 -0.314 0.000 0.830 76 A HN 0.716 nan 8.150 nan 0.000 0.446 77 E N -1.208 119.024 120.200 0.053 0.000 2.031 77 E HA -0.224 4.126 4.350 0.001 0.000 0.193 77 E C 2.097 178.663 176.600 -0.056 0.000 0.994 77 E CA 1.385 57.787 56.400 0.003 0.000 0.800 77 E CB -0.263 29.500 29.700 0.104 0.000 0.752 77 E HN 0.456 nan 8.360 nan 0.000 0.447 78 M N 0.924 120.537 119.600 0.021 0.000 2.110 78 M HA -0.217 4.264 4.480 0.001 0.000 0.257 78 M C 2.423 178.600 176.300 -0.206 0.000 1.071 78 M CA 1.489 56.787 55.300 -0.003 0.000 1.096 78 M CB -0.810 31.826 32.600 0.061 0.000 1.300 78 M HN 0.365 nan 8.290 nan 0.000 0.411 79 L N 0.122 121.270 121.223 -0.125 0.000 1.989 79 L HA -0.248 4.093 4.340 0.001 0.000 0.211 79 L C 2.382 179.162 176.870 -0.150 0.000 1.071 79 L CA 2.014 56.779 54.840 -0.125 0.000 0.749 79 L CB -1.641 40.371 42.059 -0.079 0.000 0.890 79 L HN 0.476 nan 8.230 nan 0.000 0.431 80 Y N 0.728 120.866 120.300 -0.270 0.000 2.348 80 Y HA -0.180 4.371 4.550 0.001 0.000 0.285 80 Y C 2.032 177.733 175.900 -0.332 0.000 1.173 80 Y CA 1.059 59.015 58.100 -0.239 0.000 1.263 80 Y CB -1.021 37.363 38.460 -0.126 0.000 0.974 80 Y HN 0.249 nan 8.280 nan 0.000 0.547 81 G N -0.019 108.404 108.800 -0.628 0.000 2.464 81 G HA2 -0.221 3.739 3.960 0.001 0.000 0.214 81 G HA3 -0.221 3.739 3.960 0.001 0.000 0.214 81 G C 1.495 176.044 174.900 -0.585 0.000 1.218 81 G CA 1.024 45.558 45.100 -0.945 0.000 0.794 81 G HN 0.368 nan 8.290 nan 0.000 0.542 82 L N 0.784 121.711 121.223 -0.493 0.000 2.189 82 L HA -0.080 4.260 4.340 0.001 0.000 0.214 82 L C 2.654 179.475 176.870 -0.082 0.000 1.097 82 L CA 1.017 55.741 54.840 -0.194 0.000 0.764 82 L CB -0.472 41.513 42.059 -0.123 0.000 0.900 82 L HN 0.261 nan 8.230 nan 0.000 0.436 83 I N -1.999 118.522 120.570 -0.082 0.000 2.235 83 I HA -0.235 3.936 4.170 0.001 0.000 0.241 83 I C 2.657 178.813 176.117 0.064 0.000 1.085 83 I CA 0.922 62.243 61.300 0.035 0.000 1.378 83 I CB -0.643 37.413 38.000 0.093 0.000 1.076 83 I HN 0.328 nan 8.210 nan 0.000 0.415 84 H N 1.948 120.894 119.070 -0.206 0.000 2.390 84 H HA -0.206 4.350 4.556 0.001 0.000 0.298 84 H C 2.069 177.328 175.328 -0.116 0.000 1.106 84 H CA 2.025 57.945 56.048 -0.215 0.000 1.297 84 H CB 0.187 29.572 29.762 -0.628 0.000 1.375 84 H HN 0.352 nan 8.280 nan 0.000 0.509 85 A N 1.199 124.037 122.820 0.031 0.000 1.841 85 A HA -0.157 4.164 4.320 0.001 0.000 0.214 85 A C 2.674 180.259 177.584 0.003 0.000 1.195 85 A CA 1.522 53.571 52.037 0.020 0.000 0.611 85 A CB -0.745 18.294 19.000 0.065 0.000 0.835 85 A HN 0.443 nan 8.150 nan 0.000 0.443 86 R N -2.054 118.479 120.500 0.056 0.000 2.103 86 R HA -0.226 4.114 4.340 0.001 0.000 0.242 86 R C 2.067 178.419 176.300 0.088 0.000 1.142 86 R CA 2.116 58.274 56.100 0.097 0.000 0.960 86 R CB -0.568 29.823 30.300 0.151 0.000 0.858 86 R HN 0.631 nan 8.270 nan 0.000 0.439 87 Y N 1.879 122.154 120.300 -0.042 0.000 2.036 87 Y HA -0.268 4.283 4.550 0.001 0.000 0.273 87 Y C 2.065 177.783 175.900 -0.303 0.000 1.135 87 Y CA 2.081 60.046 58.100 -0.225 0.000 1.106 87 Y CB -0.723 37.623 38.460 -0.191 0.000 0.976 87 Y HN 0.201 nan 8.280 nan 0.000 0.483 88 I N -1.316 118.948 120.570 -0.511 0.000 2.576 88 I HA -0.323 3.848 4.170 0.001 0.000 0.263 88 I C 1.866 177.775 176.117 -0.347 0.000 1.183 88 I CA 1.507 62.433 61.300 -0.624 0.000 1.432 88 I CB -0.808 36.663 38.000 -0.882 0.000 1.100 88 I HN 0.318 nan 8.210 nan 0.000 0.452 89 L N 1.386 122.480 121.223 -0.214 0.000 1.988 89 L HA -0.059 4.281 4.340 0.001 0.000 0.207 89 L C 1.695 178.475 176.870 -0.149 0.000 1.071 89 L CA 1.337 56.146 54.840 -0.052 0.000 0.744 89 L CB -1.284 40.759 42.059 -0.026 0.000 0.893 89 L HN 0.503 nan 8.230 nan 0.000 0.433 90 T N -1.867 112.517 114.554 -0.284 0.000 2.828 90 T HA -0.249 4.101 4.350 0.001 0.000 0.282 90 T C 0.805 175.345 174.700 -0.267 0.000 1.031 90 T CA 0.658 62.562 62.100 -0.327 0.000 1.136 90 T CB -0.023 68.497 68.868 -0.581 0.000 1.057 90 T HN 0.238 nan 8.240 nan 0.000 0.499 91 N N 1.297 119.891 118.700 -0.177 0.000 2.334 91 N HA -0.145 4.595 4.740 0.001 0.000 0.187 91 N C 1.987 177.418 175.510 -0.132 0.000 1.016 91 N CA 1.015 53.985 53.050 -0.134 0.000 0.879 91 N CB -0.045 38.382 38.487 -0.100 0.000 0.965 91 N HN 0.536 nan 8.380 nan 0.000 0.438 92 R N -0.538 119.845 120.500 -0.195 0.000 2.087 92 R HA 0.119 4.460 4.340 0.001 0.000 0.216 92 R C 2.048 178.172 176.300 -0.293 0.000 1.114 92 R CA 1.014 57.013 56.100 -0.170 0.000 1.002 92 R CB -0.900 29.339 30.300 -0.100 0.000 0.903 92 R HN 0.277 nan 8.270 nan 0.000 0.445 93 G N 1.809 110.200 108.800 -0.682 0.000 2.517 93 G HA2 -0.244 3.717 3.960 0.001 0.000 0.222 93 G HA3 -0.244 3.717 3.960 0.001 0.000 0.222 93 G C 1.593 176.229 174.900 -0.440 0.000 1.109 93 G CA 0.811 45.258 45.100 -1.089 0.000 0.746 93 G HN 0.290 nan 8.290 nan 0.000 0.576 94 I N 1.076 121.494 120.570 -0.254 0.000 2.179 94 I HA -0.196 3.975 4.170 0.001 0.000 0.242 94 I C 3.312 179.395 176.117 -0.057 0.000 1.088 94 I CA 0.986 62.255 61.300 -0.050 0.000 1.357 94 I CB -0.357 37.651 38.000 0.013 0.000 1.051 94 I HN 0.269 nan 8.210 nan 0.000 0.409 95 A N 0.137 122.907 122.820 -0.083 0.000 1.948 95 A HA -0.286 4.034 4.320 0.001 0.000 0.220 95 A C 2.252 179.829 177.584 -0.011 0.000 1.177 95 A CA 1.734 53.725 52.037 -0.077 0.000 0.636 95 A CB -0.640 18.328 19.000 -0.053 0.000 0.815 95 A HN 0.494 nan 8.150 nan 0.000 0.449 96 Q N -1.595 118.214 119.800 0.015 0.000 1.993 96 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 96 Q C 2.277 178.370 176.000 0.154 0.000 0.984 96 Q CA 1.523 57.382 55.803 0.093 0.000 0.837 96 Q CB -0.302 28.523 28.738 0.146 0.000 0.902 96 Q HN 0.566 nan 8.270 nan 0.000 0.423 97 M N 0.698 120.398 119.600 0.168 0.000 2.115 97 M HA -0.209 4.271 4.480 0.001 0.000 0.258 97 M C 2.313 178.862 176.300 0.414 0.000 1.071 97 M CA 1.425 56.945 55.300 0.366 0.000 1.100 97 M CB -1.434 31.338 32.600 0.286 0.000 1.292 97 M HN 0.277 nan 8.290 nan 0.000 0.415 98 L N -0.142 121.200 121.223 0.198 0.000 2.270 98 L HA -0.263 4.077 4.340 0.001 0.000 0.217 98 L C 2.276 179.242 176.870 0.161 0.000 1.107 98 L CA 1.474 56.361 54.840 0.079 0.000 0.772 98 L CB -0.234 41.688 42.059 -0.228 0.000 0.902 98 L HN 0.289 nan 8.230 nan 0.000 0.439 99 E N 0.477 120.762 120.200 0.142 0.000 2.047 99 E HA -0.217 4.133 4.350 0.001 0.000 0.191 99 E C 2.028 178.706 176.600 0.130 0.000 0.987 99 E CA 1.487 57.957 56.400 0.116 0.000 0.799 99 E CB 0.037 29.788 29.700 0.085 0.000 0.752 99 E HN 0.440 nan 8.360 nan 0.000 0.449 100 K N -0.868 119.603 120.400 0.119 0.000 2.365 100 K HA -0.133 4.188 4.320 0.001 0.000 0.199 100 K C 1.907 178.462 176.600 -0.075 0.000 1.045 100 K CA 0.968 57.177 56.287 -0.129 0.000 0.962 100 K CB -0.181 32.009 32.500 -0.517 0.000 0.759 100 K HN 0.215 nan 8.250 nan 0.000 0.469 101 Y N 2.189 122.615 120.300 0.211 0.000 2.243 101 Y HA -0.100 4.450 4.550 0.001 0.000 0.293 101 Y C 1.787 177.753 175.900 0.109 0.000 1.124 101 Y CA 1.229 59.515 58.100 0.311 0.000 1.159 101 Y CB -0.187 38.487 38.460 0.356 0.000 1.008 101 Y HN -0.009 nan 8.280 nan 0.000 0.527 102 Q N 0.248 120.355 119.800 0.512 0.000 2.368 102 Q HA -0.216 4.124 4.340 0.001 0.000 0.210 102 Q C 0.881 176.941 176.000 0.101 0.000 0.982 102 Q CA 1.583 57.574 55.803 0.314 0.000 0.884 102 Q CB -0.206 28.672 28.738 0.234 0.000 0.933 102 Q HN 0.777 nan 8.270 nan 0.000 0.460 103 Q N -1.570 118.258 119.800 0.047 0.000 2.089 103 Q HA 0.274 4.615 4.340 0.001 0.000 0.248 103 Q C 0.350 176.313 176.000 -0.062 0.000 0.828 103 Q CA -0.000 55.804 55.803 0.003 0.000 1.102 103 Q CB 0.406 29.151 28.738 0.011 0.000 1.221 103 Q HN 0.136 nan 8.270 nan 0.000 0.455 104 G N 1.824 110.531 108.800 -0.156 0.000 2.332 104 G HA2 -0.287 3.673 3.960 0.001 0.000 0.275 104 G HA3 -0.287 3.673 3.960 0.001 0.000 0.275 104 G C 0.376 175.204 174.900 -0.119 0.000 0.825 104 G CA 0.895 45.867 45.100 -0.214 0.000 1.070 104 G HN 0.527 nan 8.290 nan 0.000 0.470 105 D N -0.905 119.332 120.400 -0.272 0.000 2.389 105 D HA -0.084 4.557 4.640 0.001 0.000 0.221 105 D C 1.764 178.069 176.300 0.010 0.000 0.974 105 D CA 0.731 54.616 54.000 -0.192 0.000 0.923 105 D CB 0.019 40.627 40.800 -0.321 0.000 0.892 105 D HN 0.541 nan 8.370 nan 0.000 0.518 106 F N 0.109 120.199 119.950 0.232 0.000 2.387 106 F HA 0.242 4.770 4.527 0.001 0.000 0.294 106 F C 1.780 177.728 175.800 0.247 0.000 1.093 106 F CA 0.654 58.798 58.000 0.241 0.000 1.420 106 F CB -0.247 38.694 39.000 -0.098 0.000 1.086 106 F HN -0.082 nan 8.300 nan 0.000 0.531 107 G N -1.098 107.865 108.800 0.272 0.000 2.440 107 G HA2 -0.005 3.955 3.960 0.001 0.000 0.684 107 G HA3 -0.005 3.955 3.960 0.001 0.000 0.684 107 G C -1.532 173.407 174.900 0.064 0.000 1.309 107 G CA -1.337 43.915 45.100 0.254 0.000 0.931 107 G HN -0.047 nan 8.290 nan 0.000 0.612 108 Y N -1.060 119.246 120.300 0.010 0.000 2.596 108 Y HA 0.681 5.232 4.550 0.001 0.000 0.326 108 Y C 1.273 177.122 175.900 -0.084 0.000 1.167 108 Y CA -0.897 57.179 58.100 -0.040 0.000 1.246 108 Y CB 1.203 39.630 38.460 -0.055 0.000 1.347 108 Y HN 0.862 nan 8.280 nan 0.000 0.515 109 C N 3.661 122.989 119.300 0.048 0.000 2.576 109 C HA 0.251 4.712 4.460 0.001 0.000 0.401 109 C C -1.175 173.658 174.990 -0.262 0.000 1.314 109 C CA -1.522 57.401 59.018 -0.158 0.000 1.855 109 C CB -0.180 27.504 27.740 -0.094 0.000 2.537 109 C HN 0.659 nan 8.230 nan 0.000 0.578 110 P HA -0.069 nan 4.420 nan 0.000 0.216 110 P C 0.345 177.471 177.300 -0.291 0.000 1.153 110 P CA 0.956 63.827 63.100 -0.383 0.000 0.848 110 P CB -0.044 31.374 31.700 -0.470 0.000 0.787 111 R N -0.289 119.997 120.500 -0.357 0.000 2.619 111 R HA -0.026 4.314 4.340 0.001 0.000 0.268 111 R C 0.959 177.232 176.300 -0.046 0.000 0.990 111 R CA 0.070 56.103 56.100 -0.112 0.000 1.092 111 R CB 0.275 30.572 30.300 -0.005 0.000 0.935 111 R HN -0.015 nan 8.270 nan 0.000 0.415 112 V N 2.998 122.934 119.914 0.036 0.000 3.235 112 V HA -0.111 4.010 4.120 0.001 0.000 0.259 112 V C 0.826 176.865 176.094 -0.092 0.000 1.133 112 V CA 1.135 63.420 62.300 -0.024 0.000 1.128 112 V CB -0.397 31.417 31.823 -0.015 0.000 0.757 112 V HN 0.702 nan 8.190 nan 0.000 0.469 113 Y N -1.767 118.539 120.300 0.011 0.000 2.461 113 Y HA 0.121 4.672 4.550 0.001 0.000 0.277 113 Y C 2.092 178.001 175.900 0.016 0.000 1.182 113 Y CA 0.070 58.186 58.100 0.026 0.000 1.276 113 Y CB -0.231 38.260 38.460 0.051 0.000 1.087 113 Y HN 0.210 nan 8.280 nan 0.000 0.519 114 C N -0.275 119.075 119.300 0.083 0.000 2.696 114 C HA 0.066 4.527 4.460 0.001 0.000 0.264 114 C C 0.575 175.581 174.990 0.026 0.000 1.288 114 C CA 0.056 59.108 59.018 0.056 0.000 1.717 114 C CB -1.183 26.582 27.740 0.040 0.000 1.893 114 C HN 0.541 nan 8.230 nan 0.000 0.577 115 E N 1.576 121.766 120.200 -0.016 0.000 2.291 115 E HA -0.195 4.156 4.350 0.001 0.000 0.181 115 E C -0.287 176.320 176.600 0.011 0.000 1.480 115 E CA 0.128 56.508 56.400 -0.033 0.000 0.674 115 E CB -1.605 28.077 29.700 -0.030 0.000 1.108 115 E HN 0.635 nan 8.360 nan 0.000 0.357 116 N N 0.464 119.172 118.700 0.013 0.000 2.705 116 N HA -0.218 4.522 4.740 0.001 0.000 0.255 116 N C -0.248 175.444 175.510 0.303 0.000 1.008 116 N CA 1.417 54.532 53.050 0.107 0.000 0.742 116 N CB -0.301 38.163 38.487 -0.038 0.000 0.906 116 N HN 0.558 nan 8.380 nan 0.000 0.541 117 Q N 1.496 121.389 119.800 0.155 0.000 2.307 117 Q HA 0.291 4.632 4.340 0.001 0.000 0.259 117 Q C -2.322 173.652 176.000 -0.044 0.000 0.998 117 Q CA -1.423 54.421 55.803 0.069 0.000 0.923 117 Q CB 0.905 29.670 28.738 0.045 0.000 1.196 117 Q HN 0.201 nan 8.270 nan 0.000 0.416 118 P HA -0.005 nan 4.420 nan 0.000 0.271 118 P C -0.905 176.211 177.300 -0.306 0.000 1.220 118 P CA 0.404 63.139 63.100 -0.608 0.000 0.768 118 P CB 0.727 31.877 31.700 -0.917 0.000 0.848 119 M N 2.474 121.972 119.600 -0.170 0.000 2.811 119 M HA 0.505 4.986 4.480 0.001 0.000 0.303 119 M C -0.341 175.930 176.300 -0.048 0.000 1.227 119 M CA -1.216 54.072 55.300 -0.020 0.000 0.874 119 M CB 1.134 33.737 32.600 0.004 0.000 1.681 119 M HN 0.070 nan 8.290 nan 0.000 0.500 120 L N 1.875 123.046 121.223 -0.087 0.000 2.362 120 L HA 0.631 4.972 4.340 0.001 0.000 0.271 120 L C -2.127 174.488 176.870 -0.424 0.000 1.002 120 L CA -2.040 52.563 54.840 -0.395 0.000 0.818 120 L CB 0.997 42.967 42.059 -0.148 0.000 1.298 120 L HN 0.393 nan 8.230 nan 0.000 0.420 121 P HA 0.285 nan 4.420 nan 0.000 0.273 121 P C -0.432 176.696 177.300 -0.286 0.000 1.258 121 P CA -0.088 62.573 63.100 -0.732 0.000 0.802 121 P CB 1.906 32.889 31.700 -1.194 0.000 1.040 122 I N -3.515 116.895 120.570 -0.268 0.000 2.600 122 I HA 0.502 4.673 4.170 0.001 0.000 0.309 122 I C -1.670 174.441 176.117 -0.010 0.000 1.966 122 I CA -0.753 60.536 61.300 -0.019 0.000 0.925 122 I CB 1.475 39.458 38.000 -0.027 0.000 1.481 122 I HN 0.547 nan 8.210 nan 0.000 0.652 123 G N 2.844 111.693 108.800 0.080 0.000 2.566 123 G HA2 0.538 4.499 3.960 0.001 0.000 0.311 123 G HA3 0.538 4.499 3.960 0.001 0.000 0.311 123 G C 0.001 174.940 174.900 0.065 0.000 1.322 123 G CA -0.506 44.641 45.100 0.079 0.000 0.969 123 G HN 0.625 nan 8.290 nan 0.000 0.490 124 L N 0.592 121.839 121.223 0.039 0.000 2.156 124 L HA 0.136 4.477 4.340 0.001 0.000 0.208 124 L C 1.424 178.324 176.870 0.049 0.000 1.095 124 L CA 0.954 55.817 54.840 0.038 0.000 0.770 124 L CB 0.186 42.255 42.059 0.016 0.000 0.914 124 L HN 0.474 nan 8.230 nan 0.000 0.439 125 S N -1.477 114.256 115.700 0.055 0.000 2.546 125 S HA 0.242 4.713 4.470 0.001 0.000 0.274 125 S C -0.311 174.340 174.600 0.085 0.000 1.121 125 S CA -0.782 57.455 58.200 0.061 0.000 0.887 125 S CB 1.443 64.671 63.200 0.046 0.000 1.094 125 S HN 0.095 nan 8.310 nan 0.000 0.474 126 D N 2.169 122.623 120.400 0.090 0.000 2.325 126 D HA 0.179 4.820 4.640 0.001 0.000 0.225 126 D C -0.080 176.290 176.300 0.117 0.000 1.096 126 D CA 0.284 54.353 54.000 0.115 0.000 0.844 126 D CB 0.169 41.029 40.800 0.101 0.000 0.925 126 D HN 0.321 nan 8.370 nan 0.000 0.513 127 I N 1.794 122.421 120.570 0.096 0.000 2.377 127 I HA 0.248 4.419 4.170 0.001 0.000 0.293 127 I C -2.326 173.850 176.117 0.097 0.000 0.987 127 I CA -2.906 58.448 61.300 0.091 0.000 1.185 127 I CB 1.308 39.346 38.000 0.063 0.000 1.341 127 I HN -0.426 nan 8.210 nan 0.000 0.455 128 P HA 0.202 nan 4.420 nan 0.000 0.267 128 P C 0.869 178.210 177.300 0.069 0.000 1.209 128 P CA 0.673 63.847 63.100 0.124 0.000 0.763 128 P CB 0.662 32.478 31.700 0.194 0.000 0.816 129 G N 3.026 111.846 108.800 0.032 0.000 2.284 129 G HA2 -0.314 3.647 3.960 0.001 0.000 0.247 129 G HA3 -0.314 3.647 3.960 0.001 0.000 0.247 129 G C 1.093 176.003 174.900 0.018 0.000 1.012 129 G CA -0.115 45.001 45.100 0.025 0.000 0.618 129 G HN 0.539 nan 8.290 nan 0.000 0.521 130 E N 0.920 121.134 120.200 0.024 0.000 2.511 130 E HA 0.432 4.783 4.350 0.001 0.000 0.196 130 E C 0.926 177.533 176.600 0.011 0.000 1.066 130 E CA 0.907 57.319 56.400 0.020 0.000 0.871 130 E CB 0.041 29.758 29.700 0.029 0.000 0.863 130 E HN 1.270 nan 8.360 nan 0.000 0.520 131 A N -0.191 122.629 122.820 0.000 0.000 2.522 131 A HA 0.447 4.768 4.320 0.001 0.000 0.294 131 A C -0.964 176.599 177.584 -0.034 0.000 1.001 131 A CA -0.780 51.250 52.037 -0.012 0.000 0.642 131 A CB 0.804 19.805 19.000 0.002 0.000 1.326 131 A HN -0.034 nan 8.150 nan 0.000 0.435 132 M N 0.392 119.962 119.600 -0.050 0.000 2.872 132 M HA 0.550 5.031 4.480 0.001 0.000 0.290 132 M C 0.621 176.877 176.300 -0.073 0.000 1.180 132 M CA -0.816 54.437 55.300 -0.079 0.000 0.839 132 M CB 1.177 33.712 32.600 -0.107 0.000 1.667 132 M HN 0.839 nan 8.290 nan 0.000 0.512 133 V N 1.879 121.732 119.914 -0.101 0.000 3.096 133 V HA 0.135 4.256 4.120 0.001 0.000 0.306 133 V C 0.296 176.302 176.094 -0.146 0.000 1.088 133 V CA 0.549 62.754 62.300 -0.159 0.000 1.129 133 V CB 0.610 32.249 31.823 -0.306 0.000 1.014 133 V HN 0.747 nan 8.190 nan 0.000 0.486 134 K N 3.250 123.547 120.400 -0.172 0.000 1.757 134 K HA 0.666 4.987 4.320 0.001 0.000 0.294 134 K C -1.542 174.961 176.600 -0.161 0.000 0.907 134 K CA -0.558 55.658 56.287 -0.118 0.000 0.665 134 K CB 0.699 33.159 32.500 -0.067 0.000 3.156 134 K HN 0.545 nan 8.250 nan 0.000 1.117 135 L N 1.471 122.643 121.223 -0.086 0.000 2.727 135 L HA 0.243 4.584 4.340 0.001 0.000 0.255 135 L C -1.425 175.458 176.870 0.022 0.000 0.983 135 L CA -0.534 54.262 54.840 -0.073 0.000 0.945 135 L CB 1.279 43.331 42.059 -0.011 0.000 1.242 135 L HN 0.438 nan 8.230 nan 0.000 0.449 136 Y N 2.853 123.087 120.300 -0.110 0.000 2.425 136 Y HA 0.338 4.889 4.550 0.001 0.000 0.331 136 Y C 0.056 175.946 175.900 -0.016 0.000 1.157 136 Y CA -0.047 58.004 58.100 -0.081 0.000 1.372 136 Y CB 1.117 39.502 38.460 -0.125 0.000 1.253 136 Y HN 0.607 nan 8.280 nan 0.000 0.536 137 C N 10.480 129.514 119.300 -0.444 0.000 2.271 137 C HA 0.430 4.890 4.460 0.001 0.000 0.323 137 C C -1.245 173.507 174.990 -0.397 0.000 1.245 137 C CA -2.404 56.498 59.018 -0.193 0.000 1.548 137 C CB 0.284 28.035 27.740 0.017 0.000 2.214 137 C HN 0.843 nan 8.230 nan 0.000 0.477 138 P HA -0.144 nan 4.420 nan 0.000 0.226 138 P C 0.974 178.254 177.300 -0.033 0.000 1.146 138 P CA 1.354 64.493 63.100 0.065 0.000 0.773 138 P CB 0.248 32.066 31.700 0.197 0.000 0.772 139 K N 0.093 120.473 120.400 -0.032 0.000 2.159 139 K HA -0.025 4.296 4.320 0.001 0.000 0.210 139 K C 2.331 178.901 176.600 -0.051 0.000 1.026 139 K CA 1.181 57.462 56.287 -0.010 0.000 0.959 139 K CB -0.509 32.011 32.500 0.033 0.000 0.890 139 K HN 0.180 nan 8.250 nan 0.000 0.459 140 C N 0.970 120.237 119.300 -0.055 0.000 2.432 140 C HA 0.203 4.663 4.460 0.001 0.000 0.282 140 C C 1.432 176.315 174.990 -0.178 0.000 1.388 140 C CA 0.101 59.083 59.018 -0.059 0.000 1.777 140 C CB -0.908 26.860 27.740 0.047 0.000 1.882 140 C HN 0.729 nan 8.230 nan 0.000 0.520 141 M N 1.073 120.459 119.600 -0.356 0.000 2.751 141 M HA -0.193 4.288 4.480 0.001 0.000 0.199 141 M C -0.485 175.518 176.300 -0.494 0.000 0.550 141 M CA 1.323 56.305 55.300 -0.530 0.000 0.640 141 M CB -1.867 30.635 32.600 -0.164 0.000 2.351 141 M HN 0.829 nan 8.290 nan 0.000 0.613 142 D N -1.199 118.872 120.400 -0.549 0.000 2.531 142 D HA 0.739 5.380 4.640 0.001 0.000 0.244 142 D C -1.147 174.763 176.300 -0.651 0.000 1.090 142 D CA -0.557 53.158 54.000 -0.475 0.000 0.989 142 D CB 2.238 42.784 40.800 -0.423 0.000 1.433 142 D HN -0.043 nan 8.370 nan 0.000 0.492 143 V N 1.328 120.910 119.914 -0.553 0.000 2.850 143 V HA 0.670 4.791 4.120 0.001 0.000 0.315 143 V C -1.377 174.304 176.094 -0.688 0.000 1.064 143 V CA -0.159 61.858 62.300 -0.471 0.000 0.979 143 V CB 1.132 32.853 31.823 -0.169 0.000 1.039 143 V HN 0.578 nan 8.190 nan 0.000 0.452 144 Y N 1.173 121.436 120.300 -0.062 0.000 2.524 144 Y HA 0.497 5.048 4.550 0.001 0.000 0.347 144 Y C 0.448 176.324 175.900 -0.041 0.000 1.005 144 Y CA -0.806 57.266 58.100 -0.046 0.000 1.025 144 Y CB 1.994 40.429 38.460 -0.043 0.000 1.275 144 Y HN 0.558 nan 8.280 nan 0.000 0.460 145 T N 4.159 118.792 114.554 0.131 0.000 2.918 145 T HA 0.210 4.561 4.350 0.001 0.000 0.302 145 T C -2.431 172.302 174.700 0.055 0.000 1.045 145 T CA -1.032 61.104 62.100 0.059 0.000 1.114 145 T CB 0.320 69.232 68.868 0.073 0.000 0.965 145 T HN 0.235 nan 8.240 nan 0.000 0.540 146 P HA 0.044 nan 4.420 nan 0.000 0.265 146 P C 0.855 178.184 177.300 0.048 0.000 1.187 146 P CA -0.201 62.893 63.100 -0.010 0.000 0.766 146 P CB 0.643 32.281 31.700 -0.103 0.000 0.820 147 K N 2.160 122.605 120.400 0.076 0.000 1.992 147 K HA -0.071 4.249 4.320 0.001 0.000 0.225 147 K C 0.839 177.511 176.600 0.120 0.000 1.020 147 K CA 0.888 57.219 56.287 0.073 0.000 1.042 147 K CB -0.721 31.796 32.500 0.028 0.000 0.772 147 K HN 0.420 nan 8.250 nan 0.000 0.444 148 S N 0.149 115.852 115.700 0.005 0.000 2.558 148 S HA -0.058 4.413 4.470 0.001 0.000 0.287 148 S C 1.079 175.778 174.600 0.165 0.000 1.321 148 S CA 0.331 58.525 58.200 -0.011 0.000 1.048 148 S CB 0.556 63.659 63.200 -0.162 0.000 0.844 148 S HN 0.530 nan 8.310 nan 0.000 0.512 149 S N 4.402 120.151 115.700 0.082 0.000 2.547 149 S HA -0.128 4.342 4.470 0.001 0.000 0.235 149 S C 1.620 176.367 174.600 0.246 0.000 0.980 149 S CA 0.705 58.942 58.200 0.062 0.000 0.941 149 S CB -0.390 62.736 63.200 -0.124 0.000 0.763 149 S HN 0.851 nan 8.310 nan 0.000 0.532 150 R N 1.826 122.402 120.500 0.127 0.000 2.064 150 R HA -0.011 4.330 4.340 0.001 0.000 0.228 150 R C 1.175 177.602 176.300 0.211 0.000 1.144 150 R CA 1.454 57.618 56.100 0.107 0.000 0.932 150 R CB -1.237 29.070 30.300 0.012 0.000 0.833 150 R HN 0.545 nan 8.270 nan 0.000 0.429 151 H N 0.285 119.331 119.070 -0.041 0.000 3.269 151 H HA 0.002 4.559 4.556 0.001 0.000 0.285 151 H C 0.171 175.412 175.328 -0.146 0.000 1.108 151 H CA -0.168 55.772 56.048 -0.180 0.000 1.219 151 H CB -0.256 29.302 29.762 -0.339 0.000 1.295 151 H HN 0.461 nan 8.280 nan 0.000 0.673 152 H N -1.153 118.014 119.070 0.161 0.000 2.586 152 H HA 0.072 4.629 4.556 0.001 0.000 0.273 152 H C 0.369 175.633 175.328 -0.107 0.000 0.997 152 H CA 0.317 56.412 56.048 0.079 0.000 1.177 152 H CB 0.488 30.308 29.762 0.096 0.000 1.471 152 H HN 0.418 nan 8.280 nan 0.000 0.538 153 H N -1.533 117.586 119.070 0.080 0.000 2.665 153 H HA 0.255 4.812 4.556 0.001 0.000 0.248 153 H C -0.244 175.103 175.328 0.032 0.000 1.175 153 H CA -0.248 55.836 56.048 0.061 0.000 0.952 153 H CB 0.616 30.425 29.762 0.078 0.000 1.883 153 H HN 0.005 nan 8.280 nan 0.000 0.623 154 T N 1.111 115.689 114.554 0.041 0.000 2.744 154 T HA 0.048 4.398 4.350 0.001 0.000 0.291 154 T C 0.003 174.649 174.700 -0.090 0.000 0.957 154 T CA -0.612 61.495 62.100 0.011 0.000 1.002 154 T CB 1.186 70.032 68.868 -0.036 0.000 0.919 154 T HN 0.243 nan 8.240 nan 0.000 0.468 155 D N 2.287 122.512 120.400 -0.291 0.000 2.390 155 D HA 0.135 4.776 4.640 0.001 0.000 0.249 155 D C 1.446 177.650 176.300 -0.160 0.000 1.144 155 D CA 0.047 53.815 54.000 -0.386 0.000 0.880 155 D CB 1.392 41.690 40.800 -0.837 0.000 1.182 155 D HN 0.651 nan 8.370 nan 0.000 0.451 156 G N 3.170 111.952 108.800 -0.031 0.000 2.450 156 G HA2 -0.258 3.702 3.960 0.001 0.000 0.220 156 G HA3 -0.258 3.702 3.960 0.001 0.000 0.220 156 G C 1.463 176.493 174.900 0.218 0.000 1.130 156 G CA 1.027 46.184 45.100 0.095 0.000 0.760 156 G HN 0.626 nan 8.290 nan 0.000 0.557 157 A N 0.464 123.380 122.820 0.161 0.000 1.958 157 A HA -0.122 4.199 4.320 0.001 0.000 0.221 157 A C 2.041 179.900 177.584 0.459 0.000 1.178 157 A CA 1.544 53.749 52.037 0.279 0.000 0.642 157 A CB -0.646 18.533 19.000 0.297 0.000 0.816 157 A HN 0.425 nan 8.150 nan 0.000 0.453 158 Y N -2.106 118.312 120.300 0.196 0.000 2.632 158 Y HA 0.131 4.681 4.550 0.001 0.000 0.301 158 Y C 0.820 176.626 175.900 -0.157 0.000 1.172 158 Y CA -0.348 57.787 58.100 0.059 0.000 1.328 158 Y CB -0.899 37.629 38.460 0.114 0.000 1.016 158 Y HN 0.396 nan 8.280 nan 0.000 0.529 159 F N -1.131 118.978 119.950 0.264 0.000 2.798 159 F HA 0.484 5.011 4.527 0.001 0.000 0.328 159 F C 1.229 177.107 175.800 0.130 0.000 1.098 159 F CA -0.126 57.970 58.000 0.160 0.000 1.172 159 F CB 0.515 39.556 39.000 0.069 0.000 1.072 159 F HN -0.086 nan 8.300 nan 0.000 0.555 160 G N 1.537 110.506 108.800 0.281 0.000 3.391 160 G HA2 -0.247 3.714 3.960 0.001 0.000 0.675 160 G HA3 -0.247 3.714 3.960 0.001 0.000 0.675 160 G C 0.837 175.852 174.900 0.190 0.000 0.899 160 G CA 0.160 45.388 45.100 0.213 0.000 0.755 160 G HN 0.419 nan 8.290 nan 0.000 0.475 161 T N -0.039 114.601 114.554 0.144 0.000 2.721 161 T HA -0.097 4.254 4.350 0.001 0.000 0.268 161 T C 2.371 177.132 174.700 0.102 0.000 1.038 161 T CA 2.123 64.294 62.100 0.118 0.000 1.145 161 T CB -0.116 68.821 68.868 0.114 0.000 0.858 161 T HN 1.822 nan 8.240 nan 0.000 0.459 162 G N -0.588 108.281 108.800 0.114 0.000 2.986 162 G HA2 0.242 4.202 3.960 0.001 0.000 0.213 162 G HA3 0.242 4.202 3.960 0.001 0.000 0.213 162 G C 0.906 175.785 174.900 -0.034 0.000 1.156 162 G CA 0.110 45.276 45.100 0.110 0.000 0.763 162 G HN 0.418 nan 8.290 nan 0.000 0.547 163 F N 3.618 123.508 119.950 -0.100 0.000 2.045 163 F HA -0.174 4.354 4.527 0.001 0.000 0.297 163 F C 0.349 176.037 175.800 -0.187 0.000 1.114 163 F CA 2.052 59.986 58.000 -0.109 0.000 1.207 163 F CB -1.149 37.822 39.000 -0.048 0.000 0.964 163 F HN 0.142 nan 8.300 nan 0.000 0.486 164 P HA -0.247 nan 4.420 nan 0.000 0.214 164 P C 1.405 178.334 177.300 -0.618 0.000 1.163 164 P CA 2.632 65.123 63.100 -1.015 0.000 0.889 164 P CB -0.630 30.507 31.700 -0.939 0.000 0.790 165 H N -0.640 118.192 119.070 -0.396 0.000 2.352 165 H HA -0.108 4.448 4.556 0.001 0.000 0.299 165 H C 2.210 177.467 175.328 -0.118 0.000 1.097 165 H CA 1.724 57.619 56.048 -0.255 0.000 1.311 165 H CB -1.248 28.382 29.762 -0.220 0.000 1.377 165 H HN 0.127 nan 8.280 nan 0.000 0.504 166 M N 1.429 120.984 119.600 -0.075 0.000 2.065 166 M HA -0.137 4.343 4.480 0.001 0.000 0.259 166 M C 2.455 178.675 176.300 -0.133 0.000 1.071 166 M CA 1.368 56.624 55.300 -0.074 0.000 1.109 166 M CB -1.167 31.402 32.600 -0.052 0.000 1.313 166 M HN 0.266 nan 8.290 nan 0.000 0.408 167 L N -0.675 120.376 121.223 -0.286 0.000 2.103 167 L HA -0.267 4.074 4.340 0.001 0.000 0.215 167 L C 1.665 178.310 176.870 -0.375 0.000 1.080 167 L CA 1.729 56.343 54.840 -0.377 0.000 0.764 167 L CB -0.398 41.241 42.059 -0.699 0.000 0.890 167 L HN 0.373 nan 8.230 nan 0.000 0.435 168 F N -1.703 118.136 119.950 -0.185 0.000 2.743 168 F HA -0.005 4.522 4.527 0.001 0.000 0.297 168 F C 2.102 177.847 175.800 -0.091 0.000 1.131 168 F CA 0.181 58.125 58.000 -0.093 0.000 1.426 168 F CB -0.218 38.744 39.000 -0.063 0.000 1.116 168 F HN 0.039 nan 8.300 nan 0.000 0.583 169 M N -0.525 119.088 119.600 0.022 0.000 2.200 169 M HA -0.082 4.398 4.480 0.001 0.000 0.265 169 M C 2.216 178.446 176.300 -0.117 0.000 1.066 169 M CA 1.186 56.471 55.300 -0.025 0.000 1.127 169 M CB -1.004 31.574 32.600 -0.037 0.000 1.379 169 M HN 0.018 nan 8.290 nan 0.000 0.420 170 V N -1.045 118.723 119.914 -0.243 0.000 2.488 170 V HA -0.141 3.980 4.120 0.001 0.000 0.246 170 V C 0.793 176.484 176.094 -0.672 0.000 1.046 170 V CA 1.119 63.129 62.300 -0.482 0.000 1.053 170 V CB -0.623 30.802 31.823 -0.663 0.000 0.679 170 V HN 0.395 nan 8.190 nan 0.000 0.458 171 H N -0.705 118.233 119.070 -0.219 0.000 2.348 171 H HA 0.285 4.842 4.556 0.001 0.000 0.232 171 H C -2.032 173.262 175.328 -0.057 0.000 1.419 171 H CA -1.886 54.017 56.048 -0.242 0.000 1.416 171 H CB 0.898 30.308 29.762 -0.587 0.000 1.510 171 H HN 0.276 nan 8.280 nan 0.000 0.507 172 P HA -0.181 nan 4.420 nan 0.000 0.218 172 P C 1.824 179.265 177.300 0.234 0.000 1.149 172 P CA 1.100 64.311 63.100 0.185 0.000 0.817 172 P CB 0.485 32.247 31.700 0.104 0.000 0.785 173 E N -0.765 119.576 120.200 0.235 0.000 2.160 173 E HA -0.218 4.133 4.350 0.001 0.000 0.195 173 E C 1.081 177.829 176.600 0.248 0.000 0.991 173 E CA 1.517 58.053 56.400 0.225 0.000 0.810 173 E CB -1.484 28.353 29.700 0.228 0.000 0.742 173 E HN 0.328 nan 8.360 nan 0.000 0.466 174 Y N 1.142 121.481 120.300 0.065 0.000 2.553 174 Y HA 0.101 4.652 4.550 0.001 0.000 0.303 174 Y C 0.977 177.060 175.900 0.305 0.000 1.194 174 Y CA -0.078 58.047 58.100 0.042 0.000 1.305 174 Y CB -0.253 38.066 38.460 -0.235 0.000 1.045 174 Y HN -0.101 nan 8.280 nan 0.000 0.514 175 R N 2.260 123.061 120.500 0.502 0.000 2.205 175 R HA 0.287 4.628 4.340 0.001 0.000 0.342 175 R C -2.648 173.786 176.300 0.223 0.000 1.058 175 R CA -2.648 53.720 56.100 0.446 0.000 0.904 175 R CB -0.347 30.123 30.300 0.284 0.000 1.089 175 R HN -0.022 nan 8.270 nan 0.000 0.471 176 P HA -0.103 nan 4.420 nan 0.000 0.273 176 P C -0.760 176.589 177.300 0.081 0.000 1.237 176 P CA 0.307 63.487 63.100 0.133 0.000 0.813 176 P CB 0.416 32.199 31.700 0.139 0.000 0.930 177 K N 0.935 121.374 120.400 0.064 0.000 2.098 177 K HA 0.342 4.663 4.320 0.001 0.000 0.261 177 K C 0.390 177.015 176.600 0.042 0.000 0.987 177 K CA -0.658 55.657 56.287 0.047 0.000 0.916 177 K CB 0.868 33.393 32.500 0.042 0.000 1.039 177 K HN 0.324 nan 8.250 nan 0.000 0.455 178 R N 1.468 121.988 120.500 0.033 0.000 2.734 178 R HA 0.068 4.409 4.340 0.001 0.000 0.266 178 R C -2.171 174.155 176.300 0.043 0.000 1.044 178 R CA -1.470 54.648 56.100 0.030 0.000 1.128 178 R CB -0.457 29.855 30.300 0.021 0.000 1.010 178 R HN 0.374 nan 8.270 nan 0.000 0.461 179 P HA -0.151 nan 4.420 nan 0.000 0.261 179 P C 0.012 177.362 177.300 0.083 0.000 1.165 179 P CA 0.510 63.661 63.100 0.085 0.000 0.759 179 P CB 0.595 32.362 31.700 0.112 0.000 0.772 180 A N 4.224 127.095 122.820 0.086 0.000 1.873 180 A HA -0.155 4.165 4.320 0.001 0.000 0.218 180 A C 0.990 178.629 177.584 0.092 0.000 1.193 180 A CA 1.566 53.647 52.037 0.073 0.000 0.629 180 A CB -0.384 18.652 19.000 0.060 0.000 0.826 180 A HN 0.606 nan 8.150 nan 0.000 0.447 181 N N -2.005 116.792 118.700 0.161 0.000 2.509 181 N HA 0.412 5.152 4.740 0.001 0.000 0.280 181 N C -0.937 174.701 175.510 0.215 0.000 1.306 181 N CA -0.440 52.717 53.050 0.177 0.000 0.782 181 N CB 1.553 40.164 38.487 0.207 0.000 1.493 181 N HN 0.498 nan 8.380 nan 0.000 0.498 182 Q N 0.114 119.890 119.800 -0.041 0.000 2.359 182 Q HA 0.382 4.723 4.340 0.001 0.000 0.275 182 Q C -1.148 174.320 176.000 -0.886 0.000 1.082 182 Q CA -0.713 54.849 55.803 -0.401 0.000 0.849 182 Q CB 1.626 30.247 28.738 -0.196 0.000 1.377 182 Q HN 0.488 nan 8.270 nan 0.000 0.452 183 F N 2.545 121.708 119.950 -1.312 0.000 2.506 183 F HA 0.312 4.840 4.527 0.001 0.000 0.371 183 F C -1.143 174.437 175.800 -0.366 0.000 1.078 183 F CA -0.238 57.212 58.000 -0.917 0.000 1.195 183 F CB 0.544 39.211 39.000 -0.555 0.000 1.099 183 F HN 0.161 nan 8.300 nan 0.000 0.548 184 V N 8.631 128.030 119.914 -0.858 0.000 2.311 184 V HA 0.305 4.426 4.120 0.001 0.000 0.275 184 V C -1.979 173.585 176.094 -0.883 0.000 1.022 184 V CA -1.702 60.204 62.300 -0.657 0.000 0.830 184 V CB 0.655 32.256 31.823 -0.372 0.000 1.012 184 V HN 0.693 nan 8.190 nan 0.000 0.452 185 P HA 0.359 nan 4.420 nan 0.000 0.271 185 P C -0.611 176.529 177.300 -0.267 0.000 1.226 185 P CA -0.192 62.665 63.100 -0.405 0.000 0.765 185 P CB 0.880 32.571 31.700 -0.015 0.000 0.835 186 R N 2.297 122.678 120.500 -0.200 0.000 2.564 186 R HA 0.569 4.909 4.340 0.001 0.000 0.284 186 R C -1.170 175.087 176.300 -0.072 0.000 1.031 186 R CA -1.039 54.981 56.100 -0.134 0.000 0.904 186 R CB 1.837 32.054 30.300 -0.138 0.000 1.199 186 R HN 0.338 nan 8.270 nan 0.000 0.443 187 L N 3.557 124.766 121.223 -0.023 0.000 2.376 187 L HA 0.339 4.680 4.340 0.001 0.000 0.275 187 L C -0.541 176.372 176.870 0.070 0.000 0.987 187 L CA -0.110 54.706 54.840 -0.039 0.000 0.828 187 L CB 0.720 42.780 42.059 0.002 0.000 1.249 187 L HN 0.741 nan 8.230 nan 0.000 0.409 188 Y N 4.044 124.362 120.300 0.031 0.000 4.899 188 Y HA -0.219 4.331 4.550 0.001 0.000 0.241 188 Y C 1.449 177.378 175.900 0.048 0.000 0.976 188 Y CA 1.821 59.942 58.100 0.034 0.000 1.952 188 Y CB -1.552 36.927 38.460 0.032 0.000 1.496 188 Y HN 0.879 nan 8.280 nan 0.000 0.545 189 G N -2.881 106.026 108.800 0.179 0.000 3.246 189 G HA2 0.141 4.101 3.960 0.001 0.000 0.218 189 G HA3 0.141 4.101 3.960 0.001 0.000 0.218 189 G C -0.385 174.676 174.900 0.268 0.000 0.978 189 G CA -0.117 45.091 45.100 0.180 0.000 0.825 189 G HN 0.391 nan 8.290 nan 0.000 0.546 190 F N 1.260 121.227 119.950 0.029 0.000 2.693 190 F HA 0.634 5.162 4.527 0.001 0.000 0.309 190 F C -0.309 175.496 175.800 0.008 0.000 1.129 190 F CA -1.145 56.862 58.000 0.012 0.000 0.948 190 F CB 1.122 40.133 39.000 0.018 0.000 1.315 190 F HN 0.032 nan 8.300 nan 0.000 0.447 191 K N 2.367 122.202 120.400 -0.941 0.000 2.552 191 K HA 0.209 4.530 4.320 0.001 0.000 0.276 191 K C -1.139 175.364 176.600 -0.162 0.000 0.960 191 K CA 0.694 56.622 56.287 -0.598 0.000 0.961 191 K CB 0.068 32.058 32.500 -0.850 0.000 0.902 191 K HN 0.326 nan 8.250 nan 0.000 0.515 192 I N 1.905 122.430 120.570 -0.076 0.000 2.428 192 I HA 0.090 4.261 4.170 0.001 0.000 0.279 192 I C 0.200 176.368 176.117 0.085 0.000 1.040 192 I CA -0.441 60.886 61.300 0.045 0.000 1.171 192 I CB 0.444 38.472 38.000 0.045 0.000 1.312 192 I HN 0.558 nan 8.210 nan 0.000 0.470 193 H N 7.326 126.419 119.070 0.038 0.000 3.025 193 H HA 0.055 4.611 4.556 0.001 0.000 0.365 193 H C -1.982 173.391 175.328 0.074 0.000 1.204 193 H CA -0.615 55.467 56.048 0.056 0.000 1.406 193 H CB 0.365 30.174 29.762 0.078 0.000 1.355 193 H HN 0.352 nan 8.280 nan 0.000 0.610 194 P HA -0.161 nan 4.420 nan 0.000 0.248 194 P C 0.182 177.480 177.300 -0.004 0.000 1.127 194 P CA 1.043 63.830 63.100 -0.522 0.000 0.801 194 P CB -0.088 31.191 31.700 -0.701 0.000 0.732 195 M N 1.931 121.583 119.600 0.087 0.000 2.581 195 M HA 0.240 4.721 4.480 0.001 0.000 0.224 195 M C 1.548 177.964 176.300 0.193 0.000 1.171 195 M CA 0.294 55.711 55.300 0.194 0.000 0.993 195 M CB -0.223 32.437 32.600 0.100 0.000 1.685 195 M HN 0.164 nan 8.290 nan 0.000 0.479 196 A N 1.159 124.043 122.820 0.108 0.000 1.954 196 A HA -0.235 4.085 4.320 0.001 0.000 0.222 196 A C 1.686 179.236 177.584 -0.057 0.000 1.199 196 A CA 2.138 54.135 52.037 -0.067 0.000 0.657 196 A CB -1.215 17.632 19.000 -0.255 0.000 0.823 196 A HN 0.700 nan 8.150 nan 0.000 0.463 197 Y N -0.317 120.003 120.300 0.034 0.000 2.145 197 Y HA -0.249 4.302 4.550 0.001 0.000 0.286 197 Y C 2.672 178.587 175.900 0.024 0.000 1.145 197 Y CA 1.160 59.280 58.100 0.033 0.000 1.148 197 Y CB -0.929 37.559 38.460 0.046 0.000 0.981 197 Y HN 0.328 nan 8.280 nan 0.000 0.507 198 Q N 0.107 120.041 119.800 0.223 0.000 2.084 198 Q HA -0.281 4.059 4.340 0.001 0.000 0.215 198 Q C 2.194 178.239 176.000 0.076 0.000 1.020 198 Q CA 2.504 58.379 55.803 0.121 0.000 0.887 198 Q CB -0.911 27.883 28.738 0.093 0.000 0.975 198 Q HN 0.446 nan 8.270 nan 0.000 0.413 199 L N 0.598 121.853 121.223 0.053 0.000 1.990 199 L HA -0.239 4.101 4.340 0.001 0.000 0.213 199 L C 2.382 179.267 176.870 0.025 0.000 1.072 199 L CA 1.793 56.648 54.840 0.025 0.000 0.755 199 L CB -1.148 40.913 42.059 0.003 0.000 0.889 199 L HN 0.184 nan 8.230 nan 0.000 0.432 200 Q N -0.448 119.369 119.800 0.027 0.000 2.490 200 Q HA -0.195 4.145 4.340 0.001 0.000 0.218 200 Q C 0.966 176.985 176.000 0.032 0.000 0.995 200 Q CA 1.151 56.969 55.803 0.026 0.000 0.920 200 Q CB -0.452 28.312 28.738 0.043 0.000 0.925 200 Q HN 0.432 nan 8.270 nan 0.000 0.469 201 L N 1.082 122.326 121.223 0.036 0.000 2.783 201 L HA 0.133 4.473 4.340 0.001 0.000 0.235 201 L C 0.650 177.532 176.870 0.020 0.000 1.260 201 L CA -0.137 54.721 54.840 0.030 0.000 1.184 201 L CB 0.151 42.232 42.059 0.036 0.000 1.472 201 L HN 0.256 nan 8.230 nan 0.000 0.426 202 Q N -0.411 119.398 119.800 0.015 0.000 2.164 202 Q HA 0.187 4.527 4.340 0.001 0.000 0.226 202 Q C 0.880 176.885 176.000 0.008 0.000 0.813 202 Q CA 0.629 56.437 55.803 0.010 0.000 0.978 202 Q CB 0.768 29.510 28.738 0.006 0.000 1.149 202 Q HN 0.451 nan 8.270 nan 0.000 0.489 203 A N 1.029 123.855 122.820 0.010 0.000 1.935 203 A HA 0.469 4.789 4.320 0.001 0.000 0.214 203 A C 1.665 179.255 177.584 0.010 0.000 1.178 203 A CA 1.044 53.086 52.037 0.009 0.000 0.640 203 A CB -0.106 18.900 19.000 0.010 0.000 0.825 203 A HN 0.394 nan 8.150 nan 0.000 0.447 204 A N -0.655 122.173 122.820 0.013 0.000 2.965 204 A HA 0.633 4.954 4.320 0.001 0.000 0.304 204 A C 0.309 177.901 177.584 0.012 0.000 1.214 204 A CA 0.471 52.516 52.037 0.013 0.000 0.977 204 A CB -0.431 18.578 19.000 0.015 0.000 1.127 204 A HN 0.426 nan 8.150 nan 0.000 0.572 205 S N 0.000 115.706 115.700 0.011 0.000 2.498 205 S HA 0.000 4.471 4.470 0.001 0.000 0.327 205 S CA 0.000 58.206 58.200 0.010 0.000 1.107 205 S CB 0.000 63.207 63.200 0.011 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517