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 1mn6_1_A DATA FIRST_RESID 9 DATA SEQUENCE AGMFRALFRQ AVEDDRYGEF LDVLAEASAF RPQFASPEAC SERLDPVLLA DATA SEQUENCE GGPTDRAEGR AVLVGCTGTA ANGGPHEFLR LSTSFQEERD FLAVPLPGYG DATA SEQUENCE XXXXXGTALL PADLDTALDA QARAILRAAG DAPVVLLGHS GGALLAHELA DATA SEQUENCE FRLERAHGAP PAGIVLVDPY PPGHQEPIEV WSRQLGEGLF AGELEPMSDA DATA SEQUENCE RLLAMGRYAR FLAGPRPGRS SAPVLLVRAS EPLGDWQEER GDWRAHWDLP DATA SEQUENCE HTVADVPGDH FTMMRDHAPA VAEAVLSWLD A 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.641 177.584 0.096 0.000 1.274 9 A CA 0.000 52.091 52.037 0.091 0.000 0.836 9 A CB 0.000 19.039 19.000 0.065 0.000 0.831 10 G N -0.910 107.964 108.800 0.124 0.000 2.634 10 G HA2 0.417 4.379 3.960 0.002 0.000 0.255 10 G HA3 0.417 4.379 3.960 0.002 0.000 0.255 10 G C 0.783 175.768 174.900 0.143 0.000 1.205 10 G CA 0.232 45.416 45.100 0.140 0.000 0.884 10 G HN 0.522 nan 8.290 nan 0.000 0.549 11 M N 0.517 120.181 119.600 0.106 0.000 2.229 11 M HA 0.142 4.624 4.480 0.002 0.000 0.264 11 M C 1.887 178.219 176.300 0.053 0.000 1.063 11 M CA 1.239 56.554 55.300 0.024 0.000 1.114 11 M CB -0.537 32.014 32.600 -0.083 0.000 1.387 11 M HN 0.511 nan 8.290 nan 0.000 0.420 12 F N -0.295 119.745 119.950 0.151 0.000 2.171 12 F HA -0.131 4.397 4.527 0.002 0.000 0.300 12 F C 2.634 178.610 175.800 0.294 0.000 1.090 12 F CA 1.826 59.980 58.000 0.257 0.000 1.293 12 F CB -0.489 38.616 39.000 0.174 0.000 1.013 12 F HN 0.176 nan 8.300 nan 0.000 0.486 13 R N 0.487 121.235 120.500 0.413 0.000 2.092 13 R HA -0.111 4.231 4.340 0.002 0.000 0.231 13 R C 2.291 178.800 176.300 0.348 0.000 1.119 13 R CA 1.207 57.556 56.100 0.415 0.000 0.970 13 R CB -0.413 30.085 30.300 0.329 0.000 0.864 13 R HN 0.233 nan 8.270 nan 0.000 0.440 14 A N 1.065 123.999 122.820 0.189 0.000 1.898 14 A HA -0.098 4.223 4.320 0.002 0.000 0.216 14 A C 2.162 179.735 177.584 -0.020 0.000 1.181 14 A CA 1.091 53.169 52.037 0.068 0.000 0.620 14 A CB -0.474 18.543 19.000 0.028 0.000 0.819 14 A HN 0.342 nan 8.150 nan 0.000 0.442 15 L N -2.035 119.158 121.223 -0.051 0.000 2.056 15 L HA -0.133 4.208 4.340 0.002 0.000 0.207 15 L C 2.481 178.988 176.870 -0.604 0.000 1.078 15 L CA 1.343 56.017 54.840 -0.277 0.000 0.749 15 L CB -0.526 41.412 42.059 -0.203 0.000 0.901 15 L HN 0.472 nan 8.230 nan 0.000 0.433 16 F N 0.767 120.304 119.950 -0.689 0.000 2.134 16 F HA -0.188 4.340 4.527 0.002 0.000 0.299 16 F C 2.759 178.516 175.800 -0.072 0.000 1.097 16 F CA 1.389 59.086 58.000 -0.505 0.000 1.264 16 F CB -0.414 38.678 39.000 0.154 0.000 1.001 16 F HN -0.093 nan 8.300 nan 0.000 0.479 17 R N 0.595 121.097 120.500 0.003 0.000 2.091 17 R HA -0.208 4.133 4.340 0.002 0.000 0.238 17 R C 2.229 178.323 176.300 -0.344 0.000 1.136 17 R CA 1.892 57.736 56.100 -0.427 0.000 0.959 17 R CB -0.957 29.072 30.300 -0.452 0.000 0.856 17 R HN 0.374 nan 8.270 nan 0.000 0.437 18 Q N -0.056 119.600 119.800 -0.240 0.000 2.079 18 Q HA 0.019 4.360 4.340 0.002 0.000 0.200 18 Q C 1.846 177.749 176.000 -0.162 0.000 0.974 18 Q CA 2.121 57.812 55.803 -0.188 0.000 0.840 18 Q CB -0.392 28.254 28.738 -0.153 0.000 0.898 18 Q HN 0.334 nan 8.270 nan 0.000 0.430 19 A N -0.573 122.127 122.820 -0.199 0.000 1.908 19 A HA -0.143 4.178 4.320 0.002 0.000 0.218 19 A C 2.275 179.846 177.584 -0.021 0.000 1.181 19 A CA 1.714 53.696 52.037 -0.091 0.000 0.627 19 A CB -0.881 18.057 19.000 -0.103 0.000 0.818 19 A HN 0.272 nan 8.150 nan 0.000 0.445 20 V N -0.040 119.812 119.914 -0.102 0.000 2.295 20 V HA -0.267 3.855 4.120 0.002 0.000 0.246 20 V C 2.532 178.592 176.094 -0.057 0.000 1.049 20 V CA 2.300 64.567 62.300 -0.055 0.000 1.024 20 V CB -0.689 31.035 31.823 -0.165 0.000 0.648 20 V HN 0.790 nan 8.190 nan 0.000 0.447 21 E N -0.009 120.119 120.200 -0.120 0.000 2.110 21 E HA -0.258 4.093 4.350 0.002 0.000 0.193 21 E C 1.357 177.928 176.600 -0.048 0.000 0.988 21 E CA 1.469 57.811 56.400 -0.097 0.000 0.804 21 E CB -0.042 29.582 29.700 -0.128 0.000 0.745 21 E HN 0.586 nan 8.360 nan 0.000 0.458 22 D N 0.614 120.994 120.400 -0.033 0.000 2.349 22 D HA -0.046 4.596 4.640 0.002 0.000 0.224 22 D C -0.098 176.220 176.300 0.030 0.000 1.029 22 D CA 0.551 54.548 54.000 -0.004 0.000 0.879 22 D CB -0.072 40.727 40.800 -0.002 0.000 0.906 22 D HN 0.171 nan 8.370 nan 0.000 0.528 23 D N 0.703 121.130 120.400 0.046 0.000 2.716 23 D HA -0.214 4.427 4.640 0.002 0.000 0.239 23 D C -0.397 175.977 176.300 0.122 0.000 1.125 23 D CA 0.425 54.476 54.000 0.084 0.000 0.681 23 D CB -0.969 39.868 40.800 0.063 0.000 1.070 23 D HN 0.290 nan 8.370 nan 0.000 0.432 24 R N 0.454 121.048 120.500 0.156 0.000 2.734 24 R HA 0.103 4.444 4.340 0.002 0.000 0.395 24 R C 0.908 177.387 176.300 0.299 0.000 1.096 24 R CA -0.506 55.709 56.100 0.192 0.000 1.071 24 R CB -0.015 30.373 30.300 0.146 0.000 1.348 24 R HN 0.246 nan 8.270 nan 0.000 0.600 25 Y N 0.944 121.367 120.300 0.206 0.000 2.145 25 Y HA -0.127 4.424 4.550 0.003 0.000 0.286 25 Y C 2.147 178.237 175.900 0.317 0.000 1.145 25 Y CA 2.266 60.558 58.100 0.319 0.000 1.148 25 Y CB -0.272 38.349 38.460 0.269 0.000 0.981 25 Y HN 0.226 nan 8.280 nan 0.000 0.507 26 G N -0.349 108.743 108.800 0.485 0.000 2.440 26 G HA2 -0.284 3.677 3.960 0.002 0.000 0.218 26 G HA3 -0.284 3.677 3.960 0.002 0.000 0.218 26 G C 1.361 176.370 174.900 0.181 0.000 1.154 26 G CA 1.195 46.486 45.100 0.318 0.000 0.767 26 G HN 0.444 nan 8.290 nan 0.000 0.552 27 E N -0.133 120.182 120.200 0.191 0.000 2.077 27 E HA -0.050 4.301 4.350 0.002 0.000 0.193 27 E C 1.970 178.666 176.600 0.161 0.000 0.989 27 E CA 0.574 57.066 56.400 0.153 0.000 0.800 27 E CB -0.451 29.346 29.700 0.162 0.000 0.746 27 E HN 0.400 nan 8.360 nan 0.000 0.452 28 F N 0.570 120.563 119.950 0.070 0.000 2.234 28 F HA -0.114 4.415 4.527 0.002 0.000 0.299 28 F C 1.777 177.554 175.800 -0.038 0.000 1.087 28 F CA 0.845 58.879 58.000 0.057 0.000 1.340 28 F CB -0.007 39.087 39.000 0.158 0.000 1.031 28 F HN 0.022 nan 8.300 nan 0.000 0.500 29 L N -0.057 121.097 121.223 -0.115 0.000 2.131 29 L HA -0.226 4.116 4.340 0.002 0.000 0.210 29 L C 1.871 178.613 176.870 -0.213 0.000 1.092 29 L CA 1.745 56.438 54.840 -0.245 0.000 0.759 29 L CB -1.275 40.678 42.059 -0.177 0.000 0.903 29 L HN 0.131 nan 8.230 nan 0.000 0.435 30 D N -0.767 119.558 120.400 -0.126 0.000 2.117 30 D HA -0.118 4.524 4.640 0.002 0.000 0.198 30 D C 2.348 178.560 176.300 -0.146 0.000 0.982 30 D CA 0.775 54.717 54.000 -0.097 0.000 0.828 30 D CB 0.038 40.821 40.800 -0.029 0.000 0.967 30 D HN 0.103 nan 8.370 nan 0.000 0.464 31 V N 1.116 120.902 119.914 -0.213 0.000 2.343 31 V HA -0.205 3.916 4.120 0.002 0.000 0.247 31 V C 2.647 178.573 176.094 -0.280 0.000 1.051 31 V CA 1.078 63.238 62.300 -0.233 0.000 1.036 31 V CB -0.429 31.201 31.823 -0.322 0.000 0.654 31 V HN 0.197 nan 8.190 nan 0.000 0.451 32 L N -0.024 120.918 121.223 -0.468 0.000 2.042 32 L HA -0.194 4.147 4.340 0.002 0.000 0.210 32 L C 2.724 179.418 176.870 -0.294 0.000 1.076 32 L CA 1.664 56.251 54.840 -0.422 0.000 0.749 32 L CB -0.765 40.993 42.059 -0.501 0.000 0.893 32 L HN 0.376 nan 8.230 nan 0.000 0.432 33 A N -0.486 122.185 122.820 -0.248 0.000 1.902 33 A HA -0.188 4.134 4.320 0.002 0.000 0.217 33 A C 2.203 179.699 177.584 -0.148 0.000 1.181 33 A CA 1.449 53.357 52.037 -0.215 0.000 0.623 33 A CB -0.335 18.557 19.000 -0.181 0.000 0.818 33 A HN 0.351 nan 8.150 nan 0.000 0.443 34 E N -0.041 120.107 120.200 -0.087 0.000 2.077 34 E HA -0.122 4.230 4.350 0.002 0.000 0.193 34 E C 2.316 178.991 176.600 0.124 0.000 0.989 34 E CA 1.274 57.681 56.400 0.011 0.000 0.800 34 E CB -0.608 29.111 29.700 0.031 0.000 0.746 34 E HN 0.576 nan 8.360 nan 0.000 0.452 35 A N 1.572 124.434 122.820 0.071 0.000 1.969 35 A HA -0.146 4.175 4.320 0.002 0.000 0.218 35 A C 2.375 180.034 177.584 0.125 0.000 1.169 35 A CA 1.825 53.951 52.037 0.149 0.000 0.635 35 A CB -0.541 18.520 19.000 0.101 0.000 0.810 35 A HN 0.320 nan 8.150 nan 0.000 0.445 36 S N 0.234 115.893 115.700 -0.069 0.000 2.442 36 S HA 0.024 4.495 4.470 0.002 0.000 0.236 36 S C 1.916 176.459 174.600 -0.095 0.000 1.007 36 S CA 1.170 59.287 58.200 -0.138 0.000 0.965 36 S CB -0.584 62.469 63.200 -0.246 0.000 0.773 36 S HN 0.900 nan 8.310 nan 0.000 0.504 37 A N 0.506 123.273 122.820 -0.087 0.000 2.125 37 A HA 0.177 4.498 4.320 0.002 0.000 0.219 37 A C 1.410 178.758 177.584 -0.393 0.000 1.156 37 A CA 0.870 52.747 52.037 -0.267 0.000 0.671 37 A CB -0.835 17.934 19.000 -0.384 0.000 0.794 37 A HN 0.624 nan 8.150 nan 0.000 0.459 38 F N -0.213 119.697 119.950 -0.066 0.000 2.693 38 F HA 0.235 4.764 4.527 0.002 0.000 0.303 38 F C 1.154 176.928 175.800 -0.043 0.000 1.097 38 F CA -0.137 57.839 58.000 -0.041 0.000 1.330 38 F CB 0.197 39.186 39.000 -0.019 0.000 1.067 38 F HN -0.041 nan 8.300 nan 0.000 0.565 39 R N 1.017 121.548 120.500 0.050 0.000 2.457 39 R HA 0.333 4.674 4.340 0.002 0.000 0.284 39 R C -2.415 173.881 176.300 -0.006 0.000 1.024 39 R CA -1.697 54.410 56.100 0.011 0.000 1.025 39 R CB 0.223 30.497 30.300 -0.044 0.000 1.063 39 R HN -0.109 nan 8.270 nan 0.000 0.493 40 P HA -0.030 nan 4.420 nan 0.000 0.265 40 P C -0.804 176.511 177.300 0.026 0.000 1.193 40 P CA 0.238 63.352 63.100 0.022 0.000 0.765 40 P CB 0.553 32.277 31.700 0.040 0.000 0.823 41 Q N 1.978 121.789 119.800 0.018 0.000 2.484 41 Q HA 0.698 5.040 4.340 0.002 0.000 0.285 41 Q C -1.190 174.856 176.000 0.076 0.000 1.097 41 Q CA -1.024 54.781 55.803 0.003 0.000 0.802 41 Q CB 1.636 30.307 28.738 -0.112 0.000 1.444 41 Q HN 0.384 nan 8.270 nan 0.000 0.429 42 F N -1.427 118.530 119.950 0.011 0.000 2.469 42 F HA 0.863 5.392 4.527 0.002 0.000 0.332 42 F C 0.109 175.916 175.800 0.011 0.000 1.103 42 F CA -0.755 57.254 58.000 0.015 0.000 0.979 42 F CB 1.681 40.697 39.000 0.026 0.000 1.137 42 F HN 0.699 nan 8.300 nan 0.000 0.463 43 A N 1.794 124.673 122.820 0.100 0.000 2.085 43 A HA 0.336 4.657 4.320 0.002 0.000 0.208 43 A C 0.532 178.175 177.584 0.097 0.000 1.191 43 A CA 0.109 52.153 52.037 0.010 0.000 0.799 43 A CB -0.383 18.616 19.000 -0.001 0.000 0.877 43 A HN 0.613 nan 8.150 nan 0.000 0.473 44 S N 1.346 117.161 115.700 0.191 0.000 2.489 44 S HA 0.413 4.884 4.470 0.002 0.000 0.291 44 S C -2.063 172.687 174.600 0.250 0.000 1.151 44 S CA -1.072 57.227 58.200 0.165 0.000 1.082 44 S CB 1.453 64.716 63.200 0.105 0.000 1.019 44 S HN 0.268 nan 8.310 nan 0.000 0.492 45 P HA -0.029 nan 4.420 nan 0.000 0.239 45 P C 0.409 177.754 177.300 0.074 0.000 1.184 45 P CA 0.766 63.979 63.100 0.189 0.000 0.760 45 P CB 0.395 32.193 31.700 0.163 0.000 0.884 46 E N 0.069 120.307 120.200 0.063 0.000 2.413 46 E HA 0.211 4.562 4.350 0.002 0.000 0.203 46 E C 1.844 178.440 176.600 -0.007 0.000 0.957 46 E CA 0.259 56.669 56.400 0.017 0.000 0.950 46 E CB -0.490 29.227 29.700 0.028 0.000 0.957 46 E HN 0.022 nan 8.360 nan 0.000 0.497 47 A N 0.025 122.865 122.820 0.034 0.000 2.259 47 A HA 0.103 4.424 4.320 0.002 0.000 0.208 47 A C 0.835 178.369 177.584 -0.085 0.000 1.201 47 A CA -0.088 51.969 52.037 0.033 0.000 0.824 47 A CB -0.992 18.082 19.000 0.123 0.000 0.838 47 A HN 0.356 nan 8.150 nan 0.000 0.485 48 C N 1.766 120.867 119.300 -0.331 0.000 2.596 48 C HA 0.228 4.690 4.460 0.002 0.000 0.414 48 C C 2.183 176.936 174.990 -0.395 0.000 1.396 48 C CA 0.518 59.030 59.018 -0.844 0.000 1.698 48 C CB -0.650 26.619 27.740 -0.785 0.000 2.572 48 C HN 0.697 nan 8.230 nan 0.000 0.604 49 S N 3.097 118.603 115.700 -0.323 0.000 2.607 49 S HA 0.039 4.511 4.470 0.002 0.000 0.224 49 S C 0.301 174.846 174.600 -0.092 0.000 0.969 49 S CA 0.350 58.477 58.200 -0.121 0.000 0.927 49 S CB -0.317 62.865 63.200 -0.029 0.000 0.772 49 S HN 0.938 nan 8.310 nan 0.000 0.533 50 E N 0.343 120.465 120.200 -0.131 0.000 2.343 50 E HA 0.423 4.774 4.350 0.002 0.000 0.270 50 E C -1.154 175.405 176.600 -0.067 0.000 0.895 50 E CA -1.310 55.050 56.400 -0.065 0.000 0.767 50 E CB 1.033 30.718 29.700 -0.023 0.000 1.248 50 E HN -0.021 nan 8.360 nan 0.000 0.440 51 R N 2.177 122.657 120.500 -0.033 0.000 2.242 51 R HA 0.218 4.559 4.340 0.002 0.000 0.334 51 R C 0.333 176.623 176.300 -0.016 0.000 1.071 51 R CA -0.156 55.928 56.100 -0.027 0.000 0.922 51 R CB 0.183 30.476 30.300 -0.013 0.000 1.023 51 R HN 0.580 nan 8.270 nan 0.000 0.458 52 L N 2.351 123.559 121.223 -0.024 0.000 2.715 52 L HA 0.103 4.445 4.340 0.002 0.000 0.238 52 L C -0.363 176.500 176.870 -0.011 0.000 1.212 52 L CA -0.163 54.670 54.840 -0.011 0.000 1.017 52 L CB -0.463 41.587 42.059 -0.015 0.000 1.269 52 L HN 0.349 nan 8.230 nan 0.000 0.452 53 D N 1.889 122.283 120.400 -0.009 0.000 2.451 53 D HA 0.096 4.737 4.640 0.002 0.000 0.254 53 D C -2.049 174.249 176.300 -0.004 0.000 1.204 53 D CA -0.592 53.402 54.000 -0.010 0.000 0.896 53 D CB 0.356 41.153 40.800 -0.005 0.000 1.136 53 D HN 0.039 nan 8.370 nan 0.000 0.499 54 P HA 0.041 nan 4.420 nan 0.000 0.269 54 P C -0.755 176.548 177.300 0.003 0.000 1.215 54 P CA -0.485 62.605 63.100 -0.018 0.000 0.780 54 P CB 0.639 32.306 31.700 -0.055 0.000 0.898 55 V N 0.846 120.778 119.914 0.029 0.000 2.417 55 V HA 0.433 4.555 4.120 0.002 0.000 0.291 55 V C -0.382 175.754 176.094 0.071 0.000 1.024 55 V CA -1.121 61.211 62.300 0.054 0.000 0.861 55 V CB 1.295 33.166 31.823 0.081 0.000 0.985 55 V HN 0.277 nan 8.190 nan 0.000 0.436 56 L N 5.516 126.776 121.223 0.061 0.000 2.325 56 L HA 0.418 4.759 4.340 0.002 0.000 0.284 56 L C 0.561 177.504 176.870 0.121 0.000 1.089 56 L CA 0.458 55.344 54.840 0.077 0.000 0.836 56 L CB 0.350 42.436 42.059 0.046 0.000 1.184 56 L HN 0.801 nan 8.230 nan 0.000 0.444 57 L N 5.029 126.373 121.223 0.202 0.000 2.616 57 L HA 0.502 4.843 4.340 0.002 0.000 0.229 57 L C 0.521 177.484 176.870 0.155 0.000 1.110 57 L CA 0.203 55.157 54.840 0.190 0.000 0.884 57 L CB -0.148 42.062 42.059 0.252 0.000 1.115 57 L HN 0.757 nan 8.230 nan 0.000 0.481 58 A N -0.353 122.577 122.820 0.184 0.000 2.589 58 A HA 0.706 5.027 4.320 0.002 0.000 0.296 58 A C -0.634 177.026 177.584 0.126 0.000 1.062 58 A CA -0.162 51.967 52.037 0.154 0.000 0.686 58 A CB 1.145 20.275 19.000 0.216 0.000 1.282 58 A HN 0.022 nan 8.150 nan 0.000 0.404 59 G N 0.346 109.200 108.800 0.090 0.000 2.416 59 G HA2 0.615 4.577 3.960 0.002 0.000 0.324 59 G HA3 0.615 4.577 3.960 0.002 0.000 0.324 59 G C 0.262 175.198 174.900 0.061 0.000 1.194 59 G CA 0.162 45.299 45.100 0.062 0.000 0.922 59 G HN 1.232 nan 8.290 nan 0.000 0.467 60 G N 1.147 109.973 108.800 0.043 0.000 2.563 60 G HA2 0.555 4.517 3.960 0.002 0.000 0.283 60 G HA3 0.555 4.517 3.960 0.002 0.000 0.283 60 G C -2.479 172.437 174.900 0.027 0.000 1.309 60 G CA -1.116 44.007 45.100 0.038 0.000 1.022 60 G HN 0.500 nan 8.290 nan 0.000 0.501 61 P HA 0.113 nan 4.420 nan 0.000 0.265 61 P C 0.710 178.015 177.300 0.007 0.000 1.193 61 P CA 0.148 63.257 63.100 0.014 0.000 0.765 61 P CB 1.001 32.708 31.700 0.011 0.000 0.823 62 T N 0.523 115.081 114.554 0.007 0.000 3.067 62 T HA -0.093 4.259 4.350 0.002 0.000 0.261 62 T C 1.334 176.034 174.700 -0.000 0.000 1.110 62 T CA 1.194 63.296 62.100 0.003 0.000 1.113 62 T CB -0.489 68.381 68.868 0.004 0.000 0.917 62 T HN 0.373 nan 8.240 nan 0.000 0.499 63 D N 0.862 121.262 120.400 0.000 0.000 2.123 63 D HA -0.014 4.628 4.640 0.002 0.000 0.200 63 D C 0.914 177.210 176.300 -0.005 0.000 0.976 63 D CA 0.755 54.754 54.000 -0.002 0.000 0.831 63 D CB 0.084 40.884 40.800 -0.001 0.000 0.974 63 D HN 0.112 nan 8.370 nan 0.000 0.469 64 R N 0.207 120.703 120.500 -0.006 0.000 3.266 64 R HA 0.516 4.857 4.340 0.002 0.000 0.224 64 R C -0.642 175.650 176.300 -0.015 0.000 1.525 64 R CA -0.034 56.059 56.100 -0.011 0.000 1.364 64 R CB 0.604 30.896 30.300 -0.013 0.000 1.276 64 R HN 0.048 nan 8.270 nan 0.000 0.660 65 A N 2.803 125.614 122.820 -0.014 0.000 2.880 65 A HA 0.365 4.686 4.320 0.002 0.000 0.328 65 A C -0.523 177.049 177.584 -0.019 0.000 1.440 65 A CA -0.558 51.470 52.037 -0.016 0.000 1.068 65 A CB -0.093 18.899 19.000 -0.013 0.000 1.163 65 A HN 0.514 nan 8.150 nan 0.000 0.510 66 E N 0.393 120.578 120.200 -0.024 0.000 3.423 66 E HA 0.441 4.792 4.350 0.002 0.000 0.289 66 E C 0.400 176.980 176.600 -0.033 0.000 1.111 66 E CA -0.057 56.328 56.400 -0.026 0.000 1.182 66 E CB -0.880 28.805 29.700 -0.024 0.000 1.283 66 E HN 1.564 nan 8.360 nan 0.000 0.392 67 G N 1.537 110.316 108.800 -0.036 0.000 2.833 67 G HA2 -0.323 3.638 3.960 0.002 0.000 0.260 67 G HA3 -0.323 3.638 3.960 0.002 0.000 0.260 67 G C -0.168 174.701 174.900 -0.051 0.000 1.412 67 G CA 0.286 45.359 45.100 -0.044 0.000 0.986 67 G HN 0.854 nan 8.290 nan 0.000 0.556 68 R N -0.436 120.030 120.500 -0.057 0.000 1.324 68 R HA 0.177 4.518 4.340 0.002 0.000 0.410 68 R C 0.422 176.676 176.300 -0.077 0.000 1.331 68 R CA 1.140 57.202 56.100 -0.064 0.000 1.209 68 R CB -1.125 29.145 30.300 -0.050 0.000 3.484 68 R HN 2.451 nan 8.270 nan 0.000 0.489 69 A N 4.082 126.845 122.820 -0.095 0.000 2.540 69 A HA 0.340 4.662 4.320 0.002 0.000 0.239 69 A C 0.211 177.724 177.584 -0.118 0.000 1.061 69 A CA 0.119 52.089 52.037 -0.112 0.000 0.758 69 A CB 0.617 19.538 19.000 -0.132 0.000 0.991 69 A HN 0.445 nan 8.150 nan 0.000 0.502 70 V N 3.881 123.714 119.914 -0.135 0.000 2.532 70 V HA 0.312 4.434 4.120 0.002 0.000 0.295 70 V C 0.276 176.228 176.094 -0.236 0.000 1.041 70 V CA -0.463 61.740 62.300 -0.163 0.000 0.926 70 V CB 1.509 33.243 31.823 -0.148 0.000 0.992 70 V HN 0.745 nan 8.190 nan 0.000 0.457 71 L N 4.284 125.313 121.223 -0.323 0.000 2.292 71 L HA 0.502 4.843 4.340 0.002 0.000 0.284 71 L C -0.585 175.845 176.870 -0.734 0.000 1.065 71 L CA -0.428 54.119 54.840 -0.488 0.000 0.806 71 L CB 1.616 43.341 42.059 -0.556 0.000 1.175 71 L HN 0.360 nan 8.230 nan 0.000 0.431 72 V N 2.642 122.160 119.914 -0.660 0.000 2.350 72 V HA 0.384 4.506 4.120 0.002 0.000 0.285 72 V C 0.589 176.229 176.094 -0.758 0.000 1.014 72 V CA -0.622 61.278 62.300 -0.667 0.000 0.831 72 V CB 1.485 33.085 31.823 -0.372 0.000 1.000 72 V HN 0.866 nan 8.190 nan 0.000 0.433 73 G N 3.301 111.455 108.800 -1.076 0.000 2.349 73 G HA2 0.318 4.279 3.960 0.002 0.000 0.281 73 G HA3 0.318 4.279 3.960 0.002 0.000 0.281 73 G C -0.073 174.599 174.900 -0.381 0.000 1.182 73 G CA -0.175 44.285 45.100 -1.068 0.000 0.899 73 G HN 0.783 nan 8.290 nan 0.000 0.455 74 C N 3.130 122.354 119.300 -0.127 0.000 2.168 74 C HA 0.301 4.763 4.460 0.002 0.000 0.333 74 C C 1.176 176.312 174.990 0.244 0.000 1.106 74 C CA -0.694 58.356 59.018 0.053 0.000 1.574 74 C CB -1.179 26.561 27.740 0.001 0.000 2.055 74 C HN 0.771 nan 8.230 nan 0.000 0.473 75 T N 3.271 117.963 114.554 0.231 0.000 2.819 75 T HA 0.196 4.547 4.350 0.002 0.000 0.282 75 T C 1.048 175.688 174.700 -0.100 0.000 1.013 75 T CA 0.784 62.921 62.100 0.062 0.000 1.159 75 T CB 0.370 69.191 68.868 -0.078 0.000 1.007 75 T HN 0.904 nan 8.240 nan 0.000 0.514 76 G N 2.003 110.716 108.800 -0.144 0.000 2.553 76 G HA2 0.322 4.284 3.960 0.002 0.000 0.278 76 G HA3 0.322 4.284 3.960 0.002 0.000 0.278 76 G C 1.239 175.976 174.900 -0.273 0.000 1.349 76 G CA -0.009 44.998 45.100 -0.154 0.000 1.037 76 G HN 0.773 nan 8.290 nan 0.000 0.508 77 T N -2.904 111.558 114.554 -0.152 0.000 3.065 77 T HA 0.412 4.763 4.350 0.002 0.000 0.252 77 T C 1.312 176.053 174.700 0.069 0.000 1.099 77 T CA 0.705 62.762 62.100 -0.070 0.000 1.063 77 T CB -0.139 68.774 68.868 0.074 0.000 0.948 77 T HN 0.958 nan 8.240 nan 0.000 0.506 78 A N 1.231 124.070 122.820 0.032 0.000 2.573 78 A HA 0.562 4.883 4.320 0.002 0.000 0.250 78 A C 1.828 179.510 177.584 0.163 0.000 1.049 78 A CA 0.333 52.436 52.037 0.111 0.000 0.767 78 A CB -0.446 18.609 19.000 0.091 0.000 0.965 78 A HN 0.720 nan 8.150 nan 0.000 0.514 79 A N 2.942 125.878 122.820 0.194 0.000 2.125 79 A HA -0.136 4.186 4.320 0.002 0.000 0.219 79 A C 1.633 179.316 177.584 0.165 0.000 1.156 79 A CA 1.535 53.695 52.037 0.204 0.000 0.671 79 A CB -0.461 18.577 19.000 0.065 0.000 0.794 79 A HN 1.036 nan 8.150 nan 0.000 0.459 80 N N -0.056 118.725 118.700 0.135 0.000 2.280 80 N HA 0.152 4.893 4.740 0.002 0.000 0.192 80 N C 0.753 176.385 175.510 0.203 0.000 1.109 80 N CA 0.731 53.865 53.050 0.140 0.000 0.855 80 N CB -0.416 38.133 38.487 0.103 0.000 0.974 80 N HN 0.228 nan 8.380 nan 0.000 0.482 81 G N -1.197 107.671 108.800 0.112 0.000 2.574 81 G HA2 0.629 4.591 3.960 0.002 0.000 0.248 81 G HA3 0.629 4.591 3.960 0.002 0.000 0.248 81 G C 0.168 175.056 174.900 -0.020 0.000 1.422 81 G CA -0.038 45.017 45.100 -0.075 0.000 1.051 81 G HN 0.581 nan 8.290 nan 0.000 0.560 82 G N -1.704 106.933 108.800 -0.270 0.000 2.288 82 G HA2 0.131 4.092 3.960 0.002 0.000 0.227 82 G HA3 0.131 4.092 3.960 0.002 0.000 0.227 82 G C -2.295 172.534 174.900 -0.118 0.000 1.339 82 G CA 0.222 45.272 45.100 -0.083 0.000 1.057 82 G HN 0.436 nan 8.290 nan 0.000 0.470 83 P HA -0.020 nan 4.420 nan 0.000 0.221 83 P C 1.283 178.646 177.300 0.105 0.000 1.145 83 P CA 1.789 64.950 63.100 0.103 0.000 0.795 83 P CB -0.202 31.579 31.700 0.135 0.000 0.775 84 H N -1.563 117.501 119.070 -0.010 0.000 2.551 84 H HA 0.130 4.688 4.556 0.002 0.000 0.266 84 H C 1.647 176.930 175.328 -0.076 0.000 0.964 84 H CA 0.475 56.511 56.048 -0.019 0.000 1.180 84 H CB -0.645 29.107 29.762 -0.016 0.000 1.408 84 H HN 0.226 nan 8.280 nan 0.000 0.563 85 E N 1.270 121.138 120.200 -0.554 0.000 2.086 85 E HA -0.196 4.155 4.350 0.002 0.000 0.200 85 E C 0.515 176.796 176.600 -0.531 0.000 1.012 85 E CA 1.538 57.553 56.400 -0.642 0.000 0.812 85 E CB -0.143 29.000 29.700 -0.929 0.000 0.743 85 E HN 0.502 nan 8.360 nan 0.000 0.453 86 F N -0.361 119.584 119.950 -0.008 0.000 2.693 86 F HA 0.108 4.636 4.527 0.002 0.000 0.303 86 F C 1.374 177.116 175.800 -0.096 0.000 1.097 86 F CA -0.793 57.190 58.000 -0.027 0.000 1.330 86 F CB 0.344 39.407 39.000 0.104 0.000 1.067 86 F HN 0.039 nan 8.300 nan 0.000 0.565 87 L N 0.501 121.766 121.223 0.070 0.000 1.971 87 L HA -0.232 4.110 4.340 0.002 0.000 0.215 87 L C 2.658 179.517 176.870 -0.018 0.000 1.072 87 L CA 1.801 56.665 54.840 0.040 0.000 0.758 87 L CB -0.945 41.146 42.059 0.054 0.000 0.889 87 L HN 0.119 nan 8.230 nan 0.000 0.433 88 R N -0.945 119.538 120.500 -0.029 0.000 2.073 88 R HA -0.196 4.145 4.340 0.002 0.000 0.234 88 R C 2.296 178.527 176.300 -0.114 0.000 1.134 88 R CA 1.544 57.607 56.100 -0.062 0.000 0.952 88 R CB -0.437 29.829 30.300 -0.056 0.000 0.850 88 R HN 0.246 nan 8.270 nan 0.000 0.433 89 L N 0.678 121.836 121.223 -0.110 0.000 2.017 89 L HA -0.179 4.163 4.340 0.002 0.000 0.208 89 L C 2.292 178.943 176.870 -0.365 0.000 1.073 89 L CA 2.405 57.128 54.840 -0.196 0.000 0.745 89 L CB -0.662 41.371 42.059 -0.042 0.000 0.894 89 L HN 0.314 nan 8.230 nan 0.000 0.432 90 S N -2.230 113.277 115.700 -0.322 0.000 2.400 90 S HA -0.237 4.234 4.470 0.002 0.000 0.232 90 S C 1.863 176.370 174.600 -0.154 0.000 1.025 90 S CA 1.681 59.710 58.200 -0.286 0.000 0.993 90 S CB -1.417 61.620 63.200 -0.270 0.000 0.808 90 S HN 0.580 nan 8.310 nan 0.000 0.478 91 T N 2.040 116.502 114.554 -0.153 0.000 2.822 91 T HA -0.054 4.297 4.350 0.002 0.000 0.270 91 T C 1.832 176.441 174.700 -0.152 0.000 1.064 91 T CA 1.650 63.684 62.100 -0.110 0.000 1.131 91 T CB -0.576 68.236 68.868 -0.094 0.000 0.858 91 T HN 0.542 nan 8.240 nan 0.000 0.483 92 S N 0.174 115.688 115.700 -0.310 0.000 2.562 92 S HA 0.218 4.690 4.470 0.002 0.000 0.221 92 S C 1.106 175.480 174.600 -0.376 0.000 0.975 92 S CA 0.175 58.150 58.200 -0.375 0.000 0.918 92 S CB -0.240 62.653 63.200 -0.513 0.000 0.772 92 S HN 0.555 nan 8.310 nan 0.000 0.531 93 F N 0.818 120.733 119.950 -0.060 0.000 2.721 93 F HA 0.278 4.806 4.527 0.002 0.000 0.301 93 F C 1.093 176.894 175.800 0.002 0.000 1.096 93 F CA -0.643 57.347 58.000 -0.017 0.000 1.308 93 F CB 0.195 39.195 39.000 -0.000 0.000 1.086 93 F HN 0.063 nan 8.300 nan 0.000 0.587 94 Q N 1.639 121.514 119.800 0.124 0.000 2.286 94 Q HA -0.059 4.282 4.340 0.002 0.000 0.290 94 Q C 0.670 176.712 176.000 0.070 0.000 1.049 94 Q CA 0.693 56.547 55.803 0.085 0.000 0.923 94 Q CB 0.201 28.962 28.738 0.038 0.000 1.183 94 Q HN 0.218 nan 8.270 nan 0.000 0.383 95 E N 2.167 122.406 120.200 0.064 0.000 3.916 95 E HA -0.244 4.107 4.350 0.002 0.000 0.331 95 E C 0.020 176.655 176.600 0.058 0.000 0.729 95 E CA 1.473 57.902 56.400 0.048 0.000 1.222 95 E CB -0.880 28.839 29.700 0.032 0.000 1.633 95 E HN 0.803 nan 8.360 nan 0.000 0.437 96 E N -0.618 119.637 120.200 0.092 0.000 2.378 96 E HA 0.200 4.551 4.350 0.002 0.000 0.200 96 E C 0.641 177.299 176.600 0.096 0.000 0.882 96 E CA 0.483 56.946 56.400 0.105 0.000 1.061 96 E CB 0.668 30.465 29.700 0.163 0.000 1.049 96 E HN 0.047 nan 8.360 nan 0.000 0.494 97 R N 0.973 121.546 120.500 0.122 0.000 2.707 97 R HA 0.321 4.662 4.340 0.002 0.000 0.272 97 R C -1.181 175.149 176.300 0.050 0.000 1.011 97 R CA -0.699 55.428 56.100 0.044 0.000 0.893 97 R CB 1.212 31.491 30.300 -0.035 0.000 1.233 97 R HN -0.049 nan 8.270 nan 0.000 0.464 98 D N 1.196 121.595 120.400 -0.002 0.000 2.389 98 D HA 0.216 4.857 4.640 0.002 0.000 0.247 98 D C -0.858 175.436 176.300 -0.010 0.000 1.128 98 D CA 0.520 54.525 54.000 0.007 0.000 0.884 98 D CB 0.391 41.170 40.800 -0.035 0.000 1.194 98 D HN 0.201 nan 8.370 nan 0.000 0.441 99 F N 3.040 122.928 119.950 -0.103 0.000 2.499 99 F HA 0.407 4.935 4.527 0.002 0.000 0.333 99 F C -1.343 174.395 175.800 -0.103 0.000 1.138 99 F CA -0.806 57.100 58.000 -0.158 0.000 0.945 99 F CB 0.692 39.629 39.000 -0.106 0.000 1.181 99 F HN 0.126 nan 8.300 nan 0.000 0.435 100 L N 6.077 127.003 121.223 -0.495 0.000 2.322 100 L HA 0.748 5.089 4.340 0.002 0.000 0.281 100 L C -0.294 176.334 176.870 -0.404 0.000 1.014 100 L CA -0.945 53.724 54.840 -0.285 0.000 0.815 100 L CB 1.841 43.759 42.059 -0.234 0.000 1.247 100 L HN 0.710 nan 8.230 nan 0.000 0.421 101 A N 3.501 126.272 122.820 -0.081 0.000 2.249 101 A HA 0.580 4.902 4.320 0.002 0.000 0.314 101 A C -0.581 177.015 177.584 0.019 0.000 1.290 101 A CA -0.464 51.592 52.037 0.032 0.000 0.893 101 A CB 1.281 20.490 19.000 0.347 0.000 1.165 101 A HN 0.467 nan 8.150 nan 0.000 0.530 102 V N 5.361 125.262 119.914 -0.021 0.000 2.439 102 V HA 0.498 4.619 4.120 0.002 0.000 0.282 102 V C -2.382 173.726 176.094 0.023 0.000 1.039 102 V CA -2.068 60.222 62.300 -0.016 0.000 0.913 102 V CB 1.581 33.368 31.823 -0.058 0.000 0.983 102 V HN 0.779 nan 8.190 nan 0.000 0.460 103 P HA 0.232 nan 4.420 nan 0.000 0.274 103 P C -1.105 176.192 177.300 -0.005 0.000 1.231 103 P CA -0.430 62.677 63.100 0.011 0.000 0.790 103 P CB 0.597 32.317 31.700 0.032 0.000 0.951 104 L N 4.788 125.967 121.223 -0.072 0.000 2.257 104 L HA 0.452 4.793 4.340 0.002 0.000 0.290 104 L C -2.417 174.554 176.870 0.168 0.000 1.044 104 L CA -2.600 52.190 54.840 -0.083 0.000 0.810 104 L CB 0.319 42.120 42.059 -0.431 0.000 1.193 104 L HN 0.235 nan 8.230 nan 0.000 0.425 105 P HA 0.215 nan 4.420 nan 0.000 0.263 105 P C 0.579 178.244 177.300 0.609 0.000 1.175 105 P CA 0.975 64.330 63.100 0.425 0.000 0.761 105 P CB 0.581 32.596 31.700 0.525 0.000 0.794 106 G N 1.521 110.590 108.800 0.449 0.000 2.195 106 G HA2 -0.301 3.660 3.960 0.002 0.000 0.224 106 G HA3 -0.301 3.660 3.960 0.002 0.000 0.224 106 G C 0.500 175.498 174.900 0.162 0.000 0.990 106 G CA -0.262 45.040 45.100 0.336 0.000 0.639 106 G HN 0.469 nan 8.290 nan 0.000 0.514 107 Y N 1.030 121.412 120.300 0.137 0.000 2.458 107 Y HA 0.468 5.019 4.550 0.002 0.000 0.254 107 Y C 2.093 178.032 175.900 0.066 0.000 1.120 107 Y CA 0.338 58.489 58.100 0.086 0.000 1.282 107 Y CB 0.449 38.947 38.460 0.063 0.000 1.109 107 Y HN 0.437 nan 8.280 nan 0.000 0.526 115 T N 1.554 116.124 114.554 0.028 0.000 3.378 115 T HA 0.668 5.020 4.350 0.002 0.000 0.359 115 T C 0.447 175.170 174.700 0.038 0.000 1.815 115 T CA 0.688 62.803 62.100 0.026 0.000 1.509 115 T CB -0.377 68.507 68.868 0.026 0.000 1.049 115 T HN 0.846 nan 8.240 nan 0.000 0.705 116 A N 4.602 127.450 122.820 0.045 0.000 2.477 116 A HA 0.532 4.853 4.320 0.002 0.000 0.246 116 A C 0.349 177.996 177.584 0.105 0.000 1.078 116 A CA -0.447 51.631 52.037 0.069 0.000 0.770 116 A CB -0.009 19.042 19.000 0.084 0.000 1.011 116 A HN 0.668 nan 8.150 nan 0.000 0.494 117 L N 2.082 123.397 121.223 0.154 0.000 2.485 117 L HA 0.101 4.443 4.340 0.002 0.000 0.275 117 L C 0.501 177.603 176.870 0.387 0.000 1.207 117 L CA 0.636 55.636 54.840 0.267 0.000 0.855 117 L CB -0.154 42.142 42.059 0.395 0.000 1.114 117 L HN 0.555 nan 8.230 nan 0.000 0.485 118 L N 5.646 126.981 121.223 0.187 0.000 2.357 118 L HA 0.411 4.753 4.340 0.002 0.000 0.273 118 L C -1.962 174.761 176.870 -0.245 0.000 1.080 118 L CA -1.884 52.989 54.840 0.055 0.000 0.803 118 L CB 1.424 43.434 42.059 -0.081 0.000 1.174 118 L HN 0.468 nan 8.230 nan 0.000 0.443 119 P HA 0.037 nan 4.420 nan 0.000 0.271 119 P C 0.018 177.049 177.300 -0.447 0.000 1.216 119 P CA -0.167 62.353 63.100 -0.967 0.000 0.771 119 P CB 1.393 32.819 31.700 -0.455 0.000 0.864 120 A N 3.902 126.434 122.820 -0.480 0.000 1.908 120 A HA -0.127 4.195 4.320 0.002 0.000 0.218 120 A C 0.918 178.428 177.584 -0.123 0.000 1.181 120 A CA 1.839 53.742 52.037 -0.222 0.000 0.627 120 A CB -0.711 18.169 19.000 -0.199 0.000 0.818 120 A HN 0.735 nan 8.150 nan 0.000 0.445 121 D N -3.565 116.656 120.400 -0.298 0.000 2.610 121 D HA 0.282 4.923 4.640 0.002 0.000 0.271 121 D C 0.461 176.210 176.300 -0.919 0.000 1.174 121 D CA -0.572 53.051 54.000 -0.627 0.000 0.949 121 D CB 0.416 40.981 40.800 -0.391 0.000 1.430 121 D HN -0.031 nan 8.370 nan 0.000 0.467 122 L N 0.812 121.199 121.223 -1.395 0.000 2.017 122 L HA -0.087 4.254 4.340 0.002 0.000 0.208 122 L C 1.417 178.139 176.870 -0.247 0.000 1.073 122 L CA 2.078 56.469 54.840 -0.748 0.000 0.745 122 L CB -0.914 40.822 42.059 -0.538 0.000 0.894 122 L HN 0.402 nan 8.230 nan 0.000 0.432 123 D N -0.708 119.567 120.400 -0.209 0.000 2.133 123 D HA -0.213 4.428 4.640 0.002 0.000 0.195 123 D C 2.159 178.461 176.300 0.005 0.000 0.997 123 D CA 2.123 56.091 54.000 -0.053 0.000 0.840 123 D CB -0.392 40.382 40.800 -0.043 0.000 0.947 123 D HN 0.595 nan 8.370 nan 0.000 0.452 124 T N -0.782 113.744 114.554 -0.045 0.000 2.788 124 T HA -0.083 4.268 4.350 0.002 0.000 0.268 124 T C 2.103 176.925 174.700 0.204 0.000 1.044 124 T CA 1.673 63.804 62.100 0.052 0.000 1.139 124 T CB -0.353 68.481 68.868 -0.058 0.000 0.867 124 T HN 0.119 nan 8.240 nan 0.000 0.454 125 A N 1.565 124.486 122.820 0.167 0.000 1.897 125 A HA 0.248 4.570 4.320 0.002 0.000 0.215 125 A C 2.473 180.207 177.584 0.250 0.000 1.181 125 A CA 1.105 53.349 52.037 0.345 0.000 0.620 125 A CB -0.819 18.425 19.000 0.408 0.000 0.821 125 A HN 0.534 nan 8.150 nan 0.000 0.443 126 L N -0.427 120.900 121.223 0.174 0.000 2.083 126 L HA -0.179 4.162 4.340 0.002 0.000 0.209 126 L C 1.945 178.877 176.870 0.102 0.000 1.083 126 L CA 1.352 56.270 54.840 0.129 0.000 0.752 126 L CB -0.635 41.493 42.059 0.117 0.000 0.899 126 L HN 0.315 nan 8.230 nan 0.000 0.433 127 D N 0.217 120.709 120.400 0.154 0.000 2.144 127 D HA -0.119 4.522 4.640 0.002 0.000 0.200 127 D C 2.238 178.596 176.300 0.096 0.000 0.978 127 D CA 1.401 55.513 54.000 0.186 0.000 0.833 127 D CB 0.065 41.010 40.800 0.242 0.000 0.961 127 D HN 0.297 nan 8.370 nan 0.000 0.470 128 A N 0.893 123.788 122.820 0.125 0.000 1.902 128 A HA -0.220 4.101 4.320 0.002 0.000 0.217 128 A C 2.138 179.734 177.584 0.019 0.000 1.181 128 A CA 1.327 53.410 52.037 0.075 0.000 0.623 128 A CB -0.540 18.519 19.000 0.099 0.000 0.818 128 A HN 0.198 nan 8.150 nan 0.000 0.443 129 Q N -0.750 119.068 119.800 0.030 0.000 2.079 129 Q HA -0.081 4.261 4.340 0.002 0.000 0.200 129 Q C 2.493 178.440 176.000 -0.089 0.000 0.974 129 Q CA 1.212 57.007 55.803 -0.014 0.000 0.840 129 Q CB -0.387 28.357 28.738 0.010 0.000 0.898 129 Q HN 0.676 nan 8.270 nan 0.000 0.430 130 A N 1.621 124.345 122.820 -0.160 0.000 1.892 130 A HA -0.254 4.067 4.320 0.002 0.000 0.218 130 A C 2.036 179.451 177.584 -0.281 0.000 1.188 130 A CA 1.643 53.475 52.037 -0.342 0.000 0.631 130 A CB -0.523 17.972 19.000 -0.842 0.000 0.822 130 A HN 0.245 nan 8.150 nan 0.000 0.447 131 R N -0.615 119.769 120.500 -0.193 0.000 2.081 131 R HA -0.086 4.256 4.340 0.002 0.000 0.235 131 R C 2.503 178.761 176.300 -0.070 0.000 1.131 131 R CA 1.244 57.291 56.100 -0.088 0.000 0.960 131 R CB -0.525 29.766 30.300 -0.015 0.000 0.856 131 R HN 0.528 nan 8.270 nan 0.000 0.436 132 A N 1.427 124.207 122.820 -0.066 0.000 1.877 132 A HA -0.138 4.183 4.320 0.002 0.000 0.216 132 A C 2.194 179.736 177.584 -0.070 0.000 1.186 132 A CA 1.215 53.219 52.037 -0.055 0.000 0.620 132 A CB -0.498 18.475 19.000 -0.045 0.000 0.822 132 A HN 0.167 nan 8.150 nan 0.000 0.443 133 I N -0.724 119.791 120.570 -0.092 0.000 2.127 133 I HA -0.253 3.919 4.170 0.002 0.000 0.241 133 I C 2.244 178.302 176.117 -0.098 0.000 1.075 133 I CA 1.000 62.236 61.300 -0.106 0.000 1.334 133 I CB -0.389 37.534 38.000 -0.128 0.000 1.040 133 I HN 0.211 nan 8.210 nan 0.000 0.405 134 L N 0.461 121.624 121.223 -0.100 0.000 2.079 134 L HA -0.197 4.144 4.340 0.002 0.000 0.210 134 L C 2.566 179.402 176.870 -0.057 0.000 1.081 134 L CA 1.673 56.467 54.840 -0.078 0.000 0.752 134 L CB -1.072 40.944 42.059 -0.071 0.000 0.896 134 L HN 0.188 nan 8.230 nan 0.000 0.433 135 R N -0.784 119.685 120.500 -0.052 0.000 2.092 135 R HA -0.130 4.212 4.340 0.002 0.000 0.231 135 R C 2.106 178.381 176.300 -0.041 0.000 1.119 135 R CA 1.370 57.447 56.100 -0.039 0.000 0.970 135 R CB -0.066 30.214 30.300 -0.033 0.000 0.864 135 R HN 0.357 nan 8.270 nan 0.000 0.440 136 A N 0.145 122.934 122.820 -0.051 0.000 1.935 136 A HA 0.111 4.433 4.320 0.002 0.000 0.214 136 A C 2.136 179.684 177.584 -0.060 0.000 1.178 136 A CA 1.043 53.049 52.037 -0.052 0.000 0.640 136 A CB -0.312 18.653 19.000 -0.058 0.000 0.825 136 A HN 0.449 nan 8.150 nan 0.000 0.447 137 A N -1.271 121.505 122.820 -0.073 0.000 2.119 137 A HA 0.405 4.727 4.320 0.002 0.000 0.216 137 A C 1.953 179.500 177.584 -0.062 0.000 1.152 137 A CA 1.515 53.505 52.037 -0.078 0.000 0.708 137 A CB -1.088 17.854 19.000 -0.096 0.000 0.805 137 A HN 1.883 nan 8.150 nan 0.000 0.460 138 G N -0.109 108.660 108.800 -0.052 0.000 2.565 138 G HA2 -0.338 3.623 3.960 0.002 0.000 0.295 138 G HA3 -0.338 3.623 3.960 0.002 0.000 0.295 138 G C 0.325 175.199 174.900 -0.043 0.000 1.165 138 G CA 0.504 45.579 45.100 -0.042 0.000 0.977 138 G HN 0.373 nan 8.290 nan 0.000 0.546 139 D N 1.898 122.274 120.400 -0.041 0.000 2.398 139 D HA 0.462 5.104 4.640 0.002 0.000 0.210 139 D C 1.270 177.541 176.300 -0.049 0.000 1.094 139 D CA 0.713 54.688 54.000 -0.041 0.000 0.839 139 D CB 0.379 41.158 40.800 -0.034 0.000 0.963 139 D HN 0.786 nan 8.370 nan 0.000 0.506 140 A N 2.136 124.923 122.820 -0.055 0.000 2.425 140 A HA 0.386 4.708 4.320 0.002 0.000 0.249 140 A C -2.229 175.311 177.584 -0.074 0.000 1.084 140 A CA -0.812 51.187 52.037 -0.063 0.000 0.781 140 A CB -0.016 18.944 19.000 -0.067 0.000 1.019 140 A HN -0.128 nan 8.150 nan 0.000 0.490 141 P HA 0.263 nan 4.420 nan 0.000 0.268 141 P C -0.821 176.417 177.300 -0.103 0.000 1.205 141 P CA 0.027 63.075 63.100 -0.087 0.000 0.771 141 P CB 0.699 32.345 31.700 -0.091 0.000 0.858 142 V N 4.358 124.210 119.914 -0.104 0.000 2.513 142 V HA 0.332 4.453 4.120 0.002 0.000 0.299 142 V C -0.080 175.944 176.094 -0.117 0.000 1.035 142 V CA -0.542 61.683 62.300 -0.124 0.000 0.889 142 V CB 2.255 34.003 31.823 -0.125 0.000 0.988 142 V HN 0.185 nan 8.190 nan 0.000 0.440 143 V N 6.261 126.093 119.914 -0.137 0.000 2.376 143 V HA 0.419 4.541 4.120 0.002 0.000 0.287 143 V C -0.134 175.874 176.094 -0.144 0.000 1.015 143 V CA -0.472 61.770 62.300 -0.096 0.000 0.834 143 V CB 1.562 33.348 31.823 -0.060 0.000 1.001 143 V HN 0.622 nan 8.190 nan 0.000 0.428 144 L N 5.751 126.904 121.223 -0.116 0.000 2.349 144 L HA 0.556 4.897 4.340 0.002 0.000 0.275 144 L C -0.322 176.467 176.870 -0.136 0.000 1.115 144 L CA -0.141 54.609 54.840 -0.151 0.000 0.820 144 L CB 1.130 43.121 42.059 -0.112 0.000 1.135 144 L HN 0.497 nan 8.230 nan 0.000 0.445 145 L N 2.199 123.313 121.223 -0.181 0.000 2.408 145 L HA 0.908 5.250 4.340 0.002 0.000 0.268 145 L C -0.457 176.383 176.870 -0.050 0.000 0.986 145 L CA -0.085 54.687 54.840 -0.113 0.000 0.820 145 L CB 2.015 44.015 42.059 -0.099 0.000 1.303 145 L HN 0.654 nan 8.230 nan 0.000 0.411 146 G N 1.575 110.404 108.800 0.048 0.000 2.718 146 G HA2 0.325 4.287 3.960 0.002 0.000 0.295 146 G HA3 0.325 4.287 3.960 0.002 0.000 0.295 146 G C -2.377 172.651 174.900 0.214 0.000 1.421 146 G CA -0.447 44.752 45.100 0.166 0.000 0.902 146 G HN 0.785 nan 8.290 nan 0.000 0.501 147 H N 0.858 120.001 119.070 0.123 0.000 2.538 147 H HA 0.578 5.136 4.556 0.002 0.000 0.353 147 H C 0.815 176.158 175.328 0.024 0.000 1.109 147 H CA 0.291 56.364 56.048 0.043 0.000 1.192 147 H CB 1.979 31.750 29.762 0.014 0.000 1.555 147 H HN 0.900 nan 8.280 nan 0.000 0.518 148 S N 2.530 118.092 115.700 -0.230 0.000 4.112 148 S HA -0.335 4.136 4.470 0.002 0.000 0.602 148 S C 1.859 176.487 174.600 0.047 0.000 1.939 148 S CA 1.828 59.960 58.200 -0.113 0.000 4.230 148 S CB -1.645 61.305 63.200 -0.416 0.000 0.245 148 S HN 1.063 nan 8.310 nan 0.000 0.530 149 G N 0.779 109.600 108.800 0.035 0.000 2.432 149 G HA2 0.094 4.055 3.960 0.002 0.000 0.219 149 G HA3 0.094 4.055 3.960 0.002 0.000 0.219 149 G C 1.599 176.536 174.900 0.061 0.000 1.135 149 G CA 1.222 46.371 45.100 0.083 0.000 0.767 149 G HN 1.380 nan 8.290 nan 0.000 0.550 150 G N 0.956 109.770 108.800 0.022 0.000 2.432 150 G HA2 0.062 4.023 3.960 0.002 0.000 0.219 150 G HA3 0.062 4.023 3.960 0.002 0.000 0.219 150 G C 1.968 176.913 174.900 0.075 0.000 1.135 150 G CA 1.435 46.565 45.100 0.050 0.000 0.767 150 G HN 0.618 nan 8.290 nan 0.000 0.550 151 A N 0.723 123.587 122.820 0.073 0.000 1.873 151 A HA 0.118 4.439 4.320 0.002 0.000 0.215 151 A C 2.413 180.016 177.584 0.032 0.000 1.186 151 A CA 1.171 53.226 52.037 0.030 0.000 0.616 151 A CB -0.394 18.622 19.000 0.026 0.000 0.823 151 A HN 0.340 nan 8.150 nan 0.000 0.442 152 L N -0.647 120.646 121.223 0.118 0.000 2.083 152 L HA -0.175 4.166 4.340 0.002 0.000 0.209 152 L C 2.556 179.543 176.870 0.196 0.000 1.083 152 L CA 0.995 55.957 54.840 0.204 0.000 0.752 152 L CB -0.625 41.579 42.059 0.242 0.000 0.899 152 L HN 0.362 nan 8.230 nan 0.000 0.433 153 L N -0.289 121.018 121.223 0.141 0.000 2.083 153 L HA -0.184 4.158 4.340 0.002 0.000 0.209 153 L C 2.925 179.848 176.870 0.088 0.000 1.083 153 L CA 1.073 55.986 54.840 0.122 0.000 0.752 153 L CB -0.698 41.401 42.059 0.067 0.000 0.899 153 L HN 0.240 nan 8.230 nan 0.000 0.433 154 A N -0.776 122.076 122.820 0.054 0.000 1.908 154 A HA -0.298 4.024 4.320 0.002 0.000 0.218 154 A C 2.308 179.900 177.584 0.014 0.000 1.181 154 A CA 1.926 53.967 52.037 0.007 0.000 0.627 154 A CB -0.937 18.045 19.000 -0.031 0.000 0.818 154 A HN 0.537 nan 8.150 nan 0.000 0.445 155 H N -0.403 118.649 119.070 -0.030 0.000 2.357 155 H HA -0.079 4.479 4.556 0.003 0.000 0.301 155 H C 1.751 177.167 175.328 0.146 0.000 1.082 155 H CA 1.666 57.730 56.048 0.027 0.000 1.342 155 H CB -0.006 29.771 29.762 0.025 0.000 1.389 155 H HN 0.408 nan 8.280 nan 0.000 0.511 156 E N 0.851 121.132 120.200 0.135 0.000 2.118 156 E HA -0.142 4.209 4.350 0.002 0.000 0.195 156 E C 2.472 179.117 176.600 0.075 0.000 0.992 156 E CA 0.546 57.014 56.400 0.113 0.000 0.804 156 E CB -0.471 29.332 29.700 0.171 0.000 0.741 156 E HN 0.378 nan 8.360 nan 0.000 0.458 157 L N 0.772 122.024 121.223 0.049 0.000 2.056 157 L HA -0.022 4.319 4.340 0.002 0.000 0.207 157 L C 2.176 179.047 176.870 0.002 0.000 1.078 157 L CA 1.870 56.729 54.840 0.031 0.000 0.749 157 L CB -0.772 41.289 42.059 0.003 0.000 0.901 157 L HN 0.035 nan 8.230 nan 0.000 0.433 158 A N -0.651 122.142 122.820 -0.044 0.000 1.865 158 A HA -0.307 4.014 4.320 0.002 0.000 0.217 158 A C 2.307 179.867 177.584 -0.040 0.000 1.191 158 A CA 2.120 54.119 52.037 -0.064 0.000 0.623 158 A CB -1.336 17.607 19.000 -0.094 0.000 0.826 158 A HN 0.540 nan 8.150 nan 0.000 0.444 159 F N 0.432 120.257 119.950 -0.209 0.000 2.134 159 F HA -0.157 4.371 4.527 0.002 0.000 0.299 159 F C 2.295 178.077 175.800 -0.030 0.000 1.097 159 F CA 2.108 60.032 58.000 -0.127 0.000 1.264 159 F CB -0.152 38.753 39.000 -0.160 0.000 1.001 159 F HN 0.193 nan 8.300 nan 0.000 0.479 160 R N 0.590 121.223 120.500 0.221 0.000 2.096 160 R HA -0.092 4.250 4.340 0.002 0.000 0.235 160 R C 2.123 178.528 176.300 0.174 0.000 1.127 160 R CA 1.658 57.879 56.100 0.202 0.000 0.968 160 R CB -0.838 29.584 30.300 0.203 0.000 0.861 160 R HN 0.450 nan 8.270 nan 0.000 0.440 161 L N -0.028 121.245 121.223 0.084 0.000 2.056 161 L HA -0.111 4.230 4.340 0.002 0.000 0.207 161 L C 2.535 179.419 176.870 0.023 0.000 1.078 161 L CA 1.769 56.650 54.840 0.067 0.000 0.749 161 L CB -0.486 41.549 42.059 -0.040 0.000 0.901 161 L HN 0.388 nan 8.230 nan 0.000 0.433 162 E N -0.021 120.124 120.200 -0.092 0.000 2.028 162 E HA -0.197 4.154 4.350 0.002 0.000 0.191 162 E C 2.273 178.748 176.600 -0.208 0.000 0.988 162 E CA 0.918 57.219 56.400 -0.165 0.000 0.799 162 E CB 0.209 29.758 29.700 -0.252 0.000 0.755 162 E HN 0.250 nan 8.360 nan 0.000 0.447 163 R N -0.618 119.684 120.500 -0.331 0.000 2.200 163 R HA 0.092 4.433 4.340 0.002 0.000 0.208 163 R C 1.373 177.583 176.300 -0.151 0.000 1.033 163 R CA 0.945 56.873 56.100 -0.286 0.000 1.000 163 R CB 0.306 30.338 30.300 -0.447 0.000 0.906 163 R HN 0.188 nan 8.270 nan 0.000 0.462 164 A N -0.676 122.071 122.820 -0.120 0.000 2.456 164 A HA 0.150 4.472 4.320 0.002 0.000 0.237 164 A C 0.624 177.921 177.584 -0.477 0.000 1.217 164 A CA -0.120 51.774 52.037 -0.239 0.000 0.962 164 A CB 0.223 19.085 19.000 -0.229 0.000 1.079 164 A HN 0.200 nan 8.150 nan 0.000 0.536 165 H N -1.173 117.866 119.070 -0.052 0.000 3.052 165 H HA 0.217 4.774 4.556 0.002 0.000 0.257 165 H C 1.476 176.773 175.328 -0.051 0.000 1.193 165 H CA 0.275 56.297 56.048 -0.042 0.000 1.072 165 H CB 0.548 30.288 29.762 -0.037 0.000 1.685 165 H HN 0.558 nan 8.280 nan 0.000 0.630 166 G N 1.855 110.654 108.800 -0.002 0.000 2.244 166 G HA2 -0.317 3.645 3.960 0.002 0.000 0.274 166 G HA3 -0.317 3.645 3.960 0.002 0.000 0.274 166 G C 0.521 175.413 174.900 -0.013 0.000 1.002 166 G CA 0.619 45.705 45.100 -0.023 0.000 0.740 166 G HN 0.586 nan 8.290 nan 0.000 0.516 167 A N 0.697 123.520 122.820 0.005 0.000 3.064 167 A HA 0.712 5.033 4.320 0.002 0.000 0.339 167 A C -1.721 175.840 177.584 -0.038 0.000 1.078 167 A CA -1.080 50.947 52.037 -0.016 0.000 0.869 167 A CB 1.127 20.121 19.000 -0.010 0.000 1.067 167 A HN 0.243 nan 8.150 nan 0.000 0.480 168 P HA 0.198 nan 4.420 nan 0.000 0.271 168 P C -2.549 174.719 177.300 -0.053 0.000 1.226 168 P CA -0.614 62.450 63.100 -0.060 0.000 0.765 168 P CB 0.587 32.250 31.700 -0.061 0.000 0.835 169 P HA 0.053 nan 4.420 nan 0.000 0.272 169 P C 0.617 177.889 177.300 -0.047 0.000 1.240 169 P CA -0.214 62.853 63.100 -0.055 0.000 0.791 169 P CB 0.639 32.305 31.700 -0.056 0.000 0.978 170 A N 1.020 123.802 122.820 -0.063 0.000 2.066 170 A HA 0.351 4.673 4.320 0.002 0.000 0.218 170 A C 1.095 178.641 177.584 -0.064 0.000 1.157 170 A CA 1.471 53.460 52.037 -0.081 0.000 0.670 170 A CB -0.822 18.108 19.000 -0.117 0.000 0.804 170 A HN 0.809 nan 8.150 nan 0.000 0.453 171 G N -1.798 107.004 108.800 0.003 0.000 2.466 171 G HA2 0.492 4.454 3.960 0.002 0.000 0.291 171 G HA3 0.492 4.454 3.960 0.002 0.000 0.291 171 G C -1.507 173.487 174.900 0.156 0.000 1.460 171 G CA -0.672 44.524 45.100 0.160 0.000 0.791 171 G HN 0.216 nan 8.290 nan 0.000 0.505 172 I N 0.167 120.843 120.570 0.177 0.000 2.533 172 I HA 0.467 4.639 4.170 0.002 0.000 0.290 172 I C -0.590 175.431 176.117 -0.161 0.000 1.056 172 I CA -1.182 60.109 61.300 -0.015 0.000 1.057 172 I CB 2.470 40.428 38.000 -0.069 0.000 1.240 172 I HN 0.202 nan 8.210 nan 0.000 0.423 173 V N 7.082 126.899 119.914 -0.162 0.000 2.313 173 V HA 0.371 4.493 4.120 0.002 0.000 0.278 173 V C -0.048 175.922 176.094 -0.206 0.000 1.017 173 V CA -0.419 61.737 62.300 -0.240 0.000 0.823 173 V CB 1.291 33.049 31.823 -0.108 0.000 1.010 173 V HN 0.460 nan 8.190 nan 0.000 0.443 174 L N 5.780 126.826 121.223 -0.295 0.000 2.255 174 L HA 0.498 4.839 4.340 0.002 0.000 0.289 174 L C -0.327 176.458 176.870 -0.142 0.000 1.046 174 L CA -0.609 54.076 54.840 -0.257 0.000 0.816 174 L CB 1.500 43.268 42.059 -0.485 0.000 1.197 174 L HN 0.331 nan 8.230 nan 0.000 0.427 175 V N 2.564 122.469 119.914 -0.014 0.000 2.320 175 V HA 0.119 4.240 4.120 0.002 0.000 0.265 175 V C 0.022 176.224 176.094 0.179 0.000 1.048 175 V CA -0.218 62.120 62.300 0.064 0.000 0.865 175 V CB 0.635 32.511 31.823 0.088 0.000 1.043 175 V HN 0.832 nan 8.190 nan 0.000 0.474 176 D N 3.441 123.908 120.400 0.111 0.000 2.705 176 D HA -0.112 4.529 4.640 0.002 0.000 0.240 176 D C -2.189 174.218 176.300 0.178 0.000 1.137 176 D CA 0.467 54.573 54.000 0.176 0.000 0.677 176 D CB -0.050 40.983 40.800 0.389 0.000 1.049 176 D HN 0.504 nan 8.370 nan 0.000 0.427 177 P HA 0.153 nan 4.420 nan 0.000 0.279 177 P C -0.742 176.560 177.300 0.003 0.000 1.239 177 P CA -0.151 63.016 63.100 0.113 0.000 0.789 177 P CB 0.445 32.206 31.700 0.102 0.000 0.933 178 Y N 3.047 123.470 120.300 0.205 0.000 2.662 178 Y HA 0.262 4.813 4.550 0.002 0.000 0.358 178 Y C -1.802 174.209 175.900 0.186 0.000 1.041 178 Y CA -2.161 56.041 58.100 0.169 0.000 1.184 178 Y CB 1.245 39.756 38.460 0.085 0.000 1.114 178 Y HN 0.302 nan 8.280 nan 0.000 0.650 179 P HA 0.078 nan 4.420 nan 0.000 0.272 179 P C -2.660 174.763 177.300 0.205 0.000 1.230 179 P CA -1.468 61.777 63.100 0.241 0.000 0.788 179 P CB 0.658 32.427 31.700 0.114 0.000 0.949 180 P HA -0.065 nan 4.420 nan 0.000 0.264 180 P C 0.965 178.266 177.300 0.002 0.000 1.183 180 P CA 1.307 64.447 63.100 0.067 0.000 0.763 180 P CB -0.217 31.510 31.700 0.045 0.000 0.807 181 G N 2.490 111.239 108.800 -0.085 0.000 2.213 181 G HA2 -0.185 3.776 3.960 0.002 0.000 0.236 181 G HA3 -0.185 3.776 3.960 0.002 0.000 0.236 181 G C 0.480 175.027 174.900 -0.589 0.000 0.991 181 G CA -0.224 44.691 45.100 -0.308 0.000 0.629 181 G HN 0.728 nan 8.290 nan 0.000 0.517 182 H N -0.302 118.752 119.070 -0.026 0.000 2.777 182 H HA 0.262 4.819 4.556 0.002 0.000 0.244 182 H C 1.360 176.766 175.328 0.128 0.000 1.185 182 H CA 0.153 56.193 56.048 -0.014 0.000 0.945 182 H CB 0.439 30.147 29.762 -0.091 0.000 1.994 182 H HN 0.530 nan 8.280 nan 0.000 0.638 183 Q N 0.367 120.258 119.800 0.152 0.000 2.319 183 Q HA 0.015 4.356 4.340 0.002 0.000 0.202 183 Q C 1.785 177.779 176.000 -0.010 0.000 0.896 183 Q CA -0.024 55.847 55.803 0.113 0.000 0.942 183 Q CB 0.932 29.721 28.738 0.085 0.000 1.083 183 Q HN 0.446 nan 8.270 nan 0.000 0.510 184 E N 1.616 121.826 120.200 0.016 0.000 2.070 184 E HA -0.206 4.145 4.350 0.002 0.000 0.197 184 E C -0.923 175.616 176.600 -0.101 0.000 1.004 184 E CA 1.509 57.917 56.400 0.013 0.000 0.805 184 E CB -0.323 29.448 29.700 0.118 0.000 0.744 184 E HN 0.219 nan 8.360 nan 0.000 0.451 185 P HA -0.167 nan 4.420 nan 0.000 0.214 185 P C 1.392 178.170 177.300 -0.870 0.000 1.163 185 P CA 1.088 63.647 63.100 -0.903 0.000 0.889 185 P CB -0.044 31.075 31.700 -0.969 0.000 0.790 186 I N -0.613 119.520 120.570 -0.729 0.000 2.567 186 I HA -0.191 3.981 4.170 0.002 0.000 0.257 186 I C 1.939 177.913 176.117 -0.239 0.000 1.184 186 I CA 1.522 62.510 61.300 -0.521 0.000 1.451 186 I CB -0.724 36.864 38.000 -0.686 0.000 1.089 186 I HN -0.040 nan 8.210 nan 0.000 0.441 187 E N -0.925 119.166 120.200 -0.183 0.000 2.076 187 E HA -0.108 4.243 4.350 0.002 0.000 0.190 187 E C 2.283 178.863 176.600 -0.033 0.000 0.979 187 E CA 1.058 57.423 56.400 -0.058 0.000 0.807 187 E CB -0.030 29.660 29.700 -0.018 0.000 0.761 187 E HN 0.252 nan 8.360 nan 0.000 0.454 188 V N 0.504 120.366 119.914 -0.085 0.000 2.515 188 V HA -0.179 3.942 4.120 0.002 0.000 0.250 188 V C 0.986 177.142 176.094 0.103 0.000 1.058 188 V CA 1.061 63.346 62.300 -0.026 0.000 1.064 188 V CB -0.248 31.543 31.823 -0.053 0.000 0.675 188 V HN 0.435 nan 8.190 nan 0.000 0.461 189 W N -0.354 120.923 121.300 -0.038 0.000 3.305 189 W HA 0.359 5.020 4.660 0.002 0.000 0.392 189 W C 2.043 178.473 176.519 -0.148 0.000 1.121 189 W CA -0.856 56.439 57.345 -0.083 0.000 1.909 189 W CB -1.139 28.242 29.460 -0.132 0.000 1.065 189 W HN 0.195 nan 8.180 nan 0.000 0.714 190 S N 0.548 116.260 115.700 0.020 0.000 2.365 190 S HA -0.267 4.204 4.470 0.002 0.000 0.225 190 S C 2.038 176.504 174.600 -0.223 0.000 1.039 190 S CA 1.789 59.858 58.200 -0.218 0.000 1.033 190 S CB -0.073 63.110 63.200 -0.028 0.000 0.887 190 S HN 0.361 nan 8.310 nan 0.000 0.447 191 R N 0.762 121.264 120.500 0.002 0.000 2.081 191 R HA -0.134 4.207 4.340 0.002 0.000 0.235 191 R C 2.290 178.604 176.300 0.023 0.000 1.131 191 R CA 1.481 57.606 56.100 0.041 0.000 0.960 191 R CB -0.213 30.121 30.300 0.057 0.000 0.856 191 R HN 0.252 nan 8.270 nan 0.000 0.436 192 Q N 0.352 120.171 119.800 0.031 0.000 2.124 192 Q HA -0.097 4.244 4.340 0.002 0.000 0.202 192 Q C 2.022 178.106 176.000 0.139 0.000 0.977 192 Q CA 1.398 57.224 55.803 0.038 0.000 0.850 192 Q CB -0.119 28.615 28.738 -0.006 0.000 0.901 192 Q HN 0.383 nan 8.270 nan 0.000 0.429 193 L N -0.874 120.417 121.223 0.114 0.000 2.056 193 L HA -0.099 4.242 4.340 0.002 0.000 0.207 193 L C 2.210 179.245 176.870 0.276 0.000 1.078 193 L CA 1.205 56.197 54.840 0.253 0.000 0.749 193 L CB -0.972 41.012 42.059 -0.125 0.000 0.901 193 L HN 0.391 nan 8.230 nan 0.000 0.433 194 G N -0.079 108.805 108.800 0.140 0.000 2.459 194 G HA2 -0.255 3.707 3.960 0.002 0.000 0.217 194 G HA3 -0.255 3.707 3.960 0.002 0.000 0.217 194 G C 1.368 176.405 174.900 0.228 0.000 1.183 194 G CA 0.654 45.954 45.100 0.334 0.000 0.776 194 G HN 0.426 nan 8.290 nan 0.000 0.552 195 E N 0.294 120.566 120.200 0.120 0.000 2.153 195 E HA -0.064 4.287 4.350 0.002 0.000 0.194 195 E C 2.736 179.329 176.600 -0.012 0.000 0.988 195 E CA 0.586 57.025 56.400 0.066 0.000 0.811 195 E CB -0.321 29.366 29.700 -0.022 0.000 0.746 195 E HN 0.414 nan 8.360 nan 0.000 0.466 196 G N 1.532 110.238 108.800 -0.157 0.000 2.418 196 G HA2 -0.220 3.741 3.960 0.002 0.000 0.217 196 G HA3 -0.220 3.741 3.960 0.002 0.000 0.217 196 G C 1.612 176.357 174.900 -0.259 0.000 1.158 196 G CA 0.380 45.100 45.100 -0.634 0.000 0.771 196 G HN 0.077 nan 8.290 nan 0.000 0.545 197 L N -0.861 120.401 121.223 0.064 0.000 2.046 197 L HA -0.023 4.318 4.340 0.002 0.000 0.208 197 L C 2.716 179.565 176.870 -0.035 0.000 1.077 197 L CA 0.982 55.877 54.840 0.092 0.000 0.747 197 L CB -0.430 41.733 42.059 0.173 0.000 0.896 197 L HN 0.162 nan 8.230 nan 0.000 0.432 198 F N -0.233 119.742 119.950 0.041 0.000 2.113 198 F HA -0.158 4.371 4.527 0.002 0.000 0.297 198 F C 2.626 178.414 175.800 -0.020 0.000 1.103 198 F CA 1.111 59.119 58.000 0.013 0.000 1.248 198 F CB -0.586 38.391 39.000 -0.039 0.000 0.999 198 F HN -0.014 nan 8.300 nan 0.000 0.475 199 A N -0.063 122.823 122.820 0.111 0.000 2.076 199 A HA -0.078 4.243 4.320 0.002 0.000 0.220 199 A C 2.326 179.906 177.584 -0.007 0.000 1.160 199 A CA 1.681 53.724 52.037 0.010 0.000 0.653 199 A CB -1.430 17.521 19.000 -0.082 0.000 0.801 199 A HN 0.410 nan 8.150 nan 0.000 0.455 200 G N -0.707 108.089 108.800 -0.006 0.000 3.042 200 G HA2 0.193 4.154 3.960 0.002 0.000 0.212 200 G HA3 0.193 4.154 3.960 0.002 0.000 0.212 200 G C 0.251 175.185 174.900 0.056 0.000 1.166 200 G CA -0.311 44.803 45.100 0.023 0.000 0.767 200 G HN 0.604 nan 8.290 nan 0.000 0.546 201 E N 0.292 120.525 120.200 0.055 0.000 2.417 201 E HA 0.154 4.506 4.350 0.002 0.000 0.261 201 E C 0.645 177.263 176.600 0.030 0.000 1.000 201 E CA -0.145 56.288 56.400 0.055 0.000 0.919 201 E CB 1.204 30.951 29.700 0.079 0.000 0.955 201 E HN 0.175 nan 8.360 nan 0.000 0.455 202 L N 2.538 123.759 121.223 -0.002 0.000 2.554 202 L HA 0.122 4.463 4.340 0.002 0.000 0.225 202 L C 0.724 177.581 176.870 -0.022 0.000 1.104 202 L CA 0.302 55.115 54.840 -0.045 0.000 0.866 202 L CB -0.096 41.874 42.059 -0.148 0.000 1.047 202 L HN 0.609 nan 8.230 nan 0.000 0.468 203 E N -0.660 119.544 120.200 0.006 0.000 2.416 203 E HA 0.323 4.674 4.350 0.002 0.000 0.280 203 E C -2.918 173.714 176.600 0.054 0.000 1.055 203 E CA -1.929 54.487 56.400 0.025 0.000 0.825 203 E CB 1.383 31.092 29.700 0.015 0.000 1.312 203 E HN -0.294 nan 8.360 nan 0.000 0.452 204 P HA 0.017 nan 4.420 nan 0.000 0.267 204 P C -0.144 177.209 177.300 0.089 0.000 1.205 204 P CA 0.214 63.374 63.100 0.101 0.000 0.765 204 P CB 0.423 32.187 31.700 0.107 0.000 0.828 205 M N 2.350 122.000 119.600 0.083 0.000 2.284 205 M HA 0.012 4.494 4.480 0.002 0.000 0.351 205 M C 1.220 177.570 176.300 0.084 0.000 1.443 205 M CA 0.485 55.825 55.300 0.066 0.000 1.031 205 M CB -0.135 32.478 32.600 0.021 0.000 1.893 205 M HN 0.405 nan 8.290 nan 0.000 0.456 206 S N 1.611 117.350 115.700 0.065 0.000 2.593 206 S HA 0.100 4.572 4.470 0.002 0.000 0.269 206 S C 0.451 175.073 174.600 0.036 0.000 1.334 206 S CA -0.793 57.442 58.200 0.057 0.000 1.015 206 S CB 0.961 64.184 63.200 0.039 0.000 0.912 206 S HN 0.645 nan 8.310 nan 0.000 0.541 207 D N 1.730 122.163 120.400 0.056 0.000 2.144 207 D HA -0.004 4.637 4.640 0.002 0.000 0.199 207 D C 2.205 178.413 176.300 -0.154 0.000 0.984 207 D CA 1.694 55.704 54.000 0.017 0.000 0.834 207 D CB -0.804 40.091 40.800 0.158 0.000 0.955 207 D HN 0.713 nan 8.370 nan 0.000 0.465 208 A N 0.894 123.649 122.820 -0.107 0.000 1.883 208 A HA -0.213 4.108 4.320 0.002 0.000 0.217 208 A C 2.165 179.612 177.584 -0.230 0.000 1.186 208 A CA 1.446 53.390 52.037 -0.155 0.000 0.624 208 A CB -0.430 18.520 19.000 -0.083 0.000 0.822 208 A HN 0.141 nan 8.150 nan 0.000 0.444 209 R N -0.763 119.623 120.500 -0.189 0.000 2.090 209 R HA 0.078 4.420 4.340 0.002 0.000 0.228 209 R C 2.037 178.179 176.300 -0.263 0.000 1.110 209 R CA 1.100 57.033 56.100 -0.278 0.000 0.973 209 R CB -0.427 29.838 30.300 -0.059 0.000 0.869 209 R HN 0.490 nan 8.270 nan 0.000 0.440 210 L N 0.574 121.679 121.223 -0.196 0.000 2.083 210 L HA -0.178 4.163 4.340 0.002 0.000 0.209 210 L C 2.251 178.923 176.870 -0.330 0.000 1.083 210 L CA 1.160 55.859 54.840 -0.235 0.000 0.752 210 L CB -0.308 41.644 42.059 -0.179 0.000 0.899 210 L HN 0.203 nan 8.230 nan 0.000 0.433 211 L N -0.732 120.254 121.223 -0.395 0.000 2.093 211 L HA -0.166 4.175 4.340 0.002 0.000 0.208 211 L C 2.840 179.508 176.870 -0.338 0.000 1.085 211 L CA 1.045 55.627 54.840 -0.430 0.000 0.755 211 L CB -0.655 41.121 42.059 -0.471 0.000 0.904 211 L HN 0.225 nan 8.230 nan 0.000 0.435 212 A N -0.207 122.401 122.820 -0.353 0.000 1.902 212 A HA -0.273 4.048 4.320 0.002 0.000 0.217 212 A C 2.339 179.878 177.584 -0.075 0.000 1.181 212 A CA 1.944 53.788 52.037 -0.322 0.000 0.623 212 A CB -0.528 18.011 19.000 -0.768 0.000 0.818 212 A HN 0.438 nan 8.150 nan 0.000 0.443 213 M N -0.207 119.342 119.600 -0.085 0.000 2.117 213 M HA -0.087 4.394 4.480 0.002 0.000 0.262 213 M C 2.047 178.338 176.300 -0.016 0.000 1.065 213 M CA 2.005 57.364 55.300 0.099 0.000 1.114 213 M CB -0.449 32.179 32.600 0.047 0.000 1.361 213 M HN 0.369 nan 8.290 nan 0.000 0.408 214 G N 0.081 108.777 108.800 -0.173 0.000 2.418 214 G HA2 -0.243 3.719 3.960 0.002 0.000 0.217 214 G HA3 -0.243 3.719 3.960 0.002 0.000 0.217 214 G C 1.620 176.376 174.900 -0.240 0.000 1.158 214 G CA 0.918 45.886 45.100 -0.220 0.000 0.771 214 G HN 0.504 nan 8.290 nan 0.000 0.545 215 R N -0.973 119.334 120.500 -0.323 0.000 2.066 215 R HA -0.052 4.290 4.340 0.002 0.000 0.232 215 R C 2.306 178.133 176.300 -0.788 0.000 1.131 215 R CA 1.202 56.945 56.100 -0.595 0.000 0.955 215 R CB -0.392 29.507 30.300 -0.667 0.000 0.851 215 R HN 0.469 nan 8.270 nan 0.000 0.432 216 Y N 0.051 120.125 120.300 -0.377 0.000 2.224 216 Y HA -0.156 4.395 4.550 0.002 0.000 0.289 216 Y C 2.400 178.289 175.900 -0.018 0.000 1.146 216 Y CA 1.222 59.257 58.100 -0.108 0.000 1.182 216 Y CB -0.201 38.338 38.460 0.132 0.000 0.983 216 Y HN 0.255 nan 8.280 nan 0.000 0.524 217 A N 0.317 123.201 122.820 0.105 0.000 1.908 217 A HA -0.269 4.053 4.320 0.002 0.000 0.218 217 A C 2.197 179.819 177.584 0.062 0.000 1.181 217 A CA 2.050 54.147 52.037 0.100 0.000 0.627 217 A CB -0.706 18.329 19.000 0.059 0.000 0.818 217 A HN 0.473 nan 8.150 nan 0.000 0.445 218 R N -1.831 118.638 120.500 -0.052 0.000 2.115 218 R HA -0.069 4.272 4.340 0.002 0.000 0.226 218 R C 1.658 178.017 176.300 0.099 0.000 1.100 218 R CA 1.376 57.457 56.100 -0.031 0.000 0.980 218 R CB -0.379 29.843 30.300 -0.131 0.000 0.875 218 R HN 0.378 nan 8.270 nan 0.000 0.445 219 F N 1.017 120.978 119.950 0.019 0.000 2.134 219 F HA -0.101 4.427 4.527 0.002 0.000 0.299 219 F C 1.867 177.707 175.800 0.068 0.000 1.097 219 F CA 0.975 58.988 58.000 0.022 0.000 1.264 219 F CB -0.566 38.445 39.000 0.019 0.000 1.001 219 F HN 0.022 nan 8.300 nan 0.000 0.479 220 L N -1.014 120.398 121.223 0.315 0.000 2.552 220 L HA 0.013 4.355 4.340 0.002 0.000 0.227 220 L C 2.240 179.213 176.870 0.171 0.000 1.146 220 L CA 0.608 55.590 54.840 0.236 0.000 0.858 220 L CB -0.657 41.550 42.059 0.246 0.000 0.969 220 L HN 0.080 nan 8.230 nan 0.000 0.451 221 A N -0.111 122.795 122.820 0.144 0.000 1.997 221 A HA 0.274 4.595 4.320 0.002 0.000 0.212 221 A C 1.534 179.168 177.584 0.084 0.000 1.178 221 A CA 0.594 52.694 52.037 0.105 0.000 0.698 221 A CB -0.478 18.574 19.000 0.087 0.000 0.842 221 A HN 0.317 nan 8.150 nan 0.000 0.458 222 G N 0.061 108.917 108.800 0.093 0.000 2.683 222 G HA2 0.415 4.377 3.960 0.002 0.000 0.260 222 G HA3 0.415 4.377 3.960 0.002 0.000 0.260 222 G C -2.581 172.347 174.900 0.047 0.000 1.238 222 G CA -0.893 44.247 45.100 0.067 0.000 0.934 222 G HN 0.167 nan 8.290 nan 0.000 0.534 223 P HA 0.167 nan 4.420 nan 0.000 0.264 223 P C -0.269 177.026 177.300 -0.010 0.000 1.229 223 P CA 0.198 63.299 63.100 0.001 0.000 0.780 223 P CB 0.379 32.076 31.700 -0.005 0.000 0.808 224 R N 4.326 124.815 120.500 -0.019 0.000 3.057 224 R HA 0.238 4.579 4.340 0.002 0.000 0.291 224 R C -2.143 174.092 176.300 -0.109 0.000 1.394 224 R CA -1.469 54.604 56.100 -0.045 0.000 1.630 224 R CB 0.308 30.613 30.300 0.008 0.000 1.268 224 R HN 0.437 nan 8.270 nan 0.000 0.621 225 P HA 0.187 nan 4.420 nan 0.000 0.262 225 P C 0.103 177.230 177.300 -0.289 0.000 1.199 225 P CA 0.518 63.540 63.100 -0.130 0.000 0.763 225 P CB 0.976 32.634 31.700 -0.069 0.000 0.790 226 G N 2.361 110.995 108.800 -0.276 0.000 2.453 226 G HA2 0.180 4.141 3.960 0.002 0.000 0.665 226 G HA3 0.180 4.141 3.960 0.002 0.000 0.665 226 G C -1.513 173.232 174.900 -0.259 0.000 1.411 226 G CA -1.035 43.758 45.100 -0.511 0.000 0.889 226 G HN 0.577 nan 8.290 nan 0.000 0.651 227 R N 0.568 121.225 120.500 0.262 0.000 2.538 227 R HA 0.709 5.051 4.340 0.002 0.000 0.292 227 R C 0.225 176.952 176.300 0.712 0.000 1.008 227 R CA -0.624 55.780 56.100 0.507 0.000 0.896 227 R CB 1.568 32.047 30.300 0.298 0.000 1.187 227 R HN 0.938 nan 8.270 nan 0.000 0.440 228 S N 0.592 116.724 115.700 0.720 0.000 2.572 228 S HA 0.012 4.483 4.470 0.002 0.000 0.279 228 S C 1.205 175.970 174.600 0.274 0.000 1.341 228 S CA 0.180 58.599 58.200 0.364 0.000 1.043 228 S CB 0.614 63.909 63.200 0.158 0.000 0.887 228 S HN 0.634 nan 8.310 nan 0.000 0.516 229 S N 3.353 119.137 115.700 0.139 0.000 2.528 229 S HA 0.322 4.793 4.470 0.002 0.000 0.219 229 S C 0.790 175.458 174.600 0.114 0.000 0.985 229 S CA 0.084 58.354 58.200 0.117 0.000 0.914 229 S CB -0.438 62.795 63.200 0.055 0.000 0.776 229 S HN 1.023 nan 8.310 nan 0.000 0.526 230 A N 3.935 126.818 122.820 0.106 0.000 2.498 230 A HA 0.486 4.807 4.320 0.002 0.000 0.239 230 A C -1.919 175.760 177.584 0.158 0.000 1.068 230 A CA -1.291 50.806 52.037 0.099 0.000 0.766 230 A CB -0.368 18.673 19.000 0.068 0.000 1.003 230 A HN 0.390 nan 8.150 nan 0.000 0.497 231 P HA 0.247 nan 4.420 nan 0.000 0.271 231 P C -0.811 176.684 177.300 0.324 0.000 1.218 231 P CA 0.021 63.283 63.100 0.270 0.000 0.780 231 P CB 0.826 32.645 31.700 0.198 0.000 0.901 232 V N 4.122 124.170 119.914 0.225 0.000 2.495 232 V HA 0.242 4.363 4.120 0.002 0.000 0.298 232 V C 0.161 176.015 176.094 -0.401 0.000 1.031 232 V CA -0.767 61.478 62.300 -0.091 0.000 0.871 232 V CB 1.557 33.304 31.823 -0.126 0.000 0.988 232 V HN 0.422 nan 8.190 nan 0.000 0.432 233 L N 6.558 127.208 121.223 -0.954 0.000 2.265 233 L HA 0.631 4.972 4.340 0.002 0.000 0.289 233 L C -0.808 175.698 176.870 -0.607 0.000 1.033 233 L CA -0.258 53.885 54.840 -1.162 0.000 0.814 233 L CB 1.230 42.149 42.059 -1.899 0.000 1.203 233 L HN 0.619 nan 8.230 nan 0.000 0.423 234 L N 6.974 127.956 121.223 -0.402 0.000 2.262 234 L HA 0.557 4.898 4.340 0.002 0.000 0.288 234 L C -0.993 175.752 176.870 -0.209 0.000 1.035 234 L CA -0.078 54.598 54.840 -0.274 0.000 0.820 234 L CB 1.309 43.249 42.059 -0.198 0.000 1.204 234 L HN 0.417 nan 8.230 nan 0.000 0.424 235 V N 6.443 126.257 119.914 -0.168 0.000 2.370 235 V HA 0.577 4.699 4.120 0.002 0.000 0.283 235 V C 0.162 176.222 176.094 -0.056 0.000 1.023 235 V CA -0.583 61.655 62.300 -0.103 0.000 0.857 235 V CB 1.215 32.991 31.823 -0.079 0.000 0.985 235 V HN 0.718 nan 8.190 nan 0.000 0.443 236 R N 3.026 123.501 120.500 -0.042 0.000 2.637 236 R HA 0.795 5.137 4.340 0.002 0.000 0.291 236 R C -0.223 176.113 176.300 0.061 0.000 0.963 236 R CA -0.628 55.471 56.100 -0.003 0.000 0.901 236 R CB 2.071 32.331 30.300 -0.067 0.000 1.160 236 R HN 0.767 nan 8.270 nan 0.000 0.457 237 A N 1.174 124.095 122.820 0.169 0.000 2.407 237 A HA 0.191 4.512 4.320 0.002 0.000 0.248 237 A C 0.540 178.296 177.584 0.286 0.000 1.082 237 A CA -0.272 51.902 52.037 0.228 0.000 0.785 237 A CB 0.604 19.808 19.000 0.339 0.000 1.020 237 A HN 0.789 nan 8.150 nan 0.000 0.489 238 S N 0.377 116.212 115.700 0.224 0.000 2.503 238 S HA 0.071 4.542 4.470 0.002 0.000 0.217 238 S C 0.357 175.199 174.600 0.403 0.000 0.999 238 S CA 0.435 58.785 58.200 0.250 0.000 0.914 238 S CB 0.021 63.278 63.200 0.096 0.000 0.782 238 S HN 0.785 nan 8.310 nan 0.000 0.520 239 E N 2.195 122.567 120.200 0.287 0.000 2.187 239 E HA 0.307 4.658 4.350 0.002 0.000 0.268 239 E C -2.779 173.626 176.600 -0.325 0.000 0.896 239 E CA -2.637 53.802 56.400 0.064 0.000 0.766 239 E CB 1.512 31.209 29.700 -0.005 0.000 1.142 239 E HN 0.082 nan 8.360 nan 0.000 0.408 240 P HA -0.034 nan 4.420 nan 0.000 0.271 240 P C 0.292 176.902 177.300 -1.150 0.000 1.216 240 P CA -0.254 61.949 63.100 -1.494 0.000 0.776 240 P CB 1.133 32.004 31.700 -1.382 0.000 0.881 241 L N 2.457 122.642 121.223 -1.729 0.000 2.217 241 L HA 0.203 4.545 4.340 0.002 0.000 0.211 241 L C 0.997 177.131 176.870 -1.226 0.000 1.107 241 L CA 1.883 55.995 54.840 -1.213 0.000 0.783 241 L CB -0.825 40.667 42.059 -0.945 0.000 0.919 241 L HN 0.632 nan 8.230 nan 0.000 0.442 242 G N -2.268 105.418 108.800 -1.856 0.000 2.975 242 G HA2 0.273 4.234 3.960 0.002 0.000 0.291 242 G HA3 0.273 4.234 3.960 0.002 0.000 0.291 242 G C -1.686 173.148 174.900 -0.110 0.000 1.334 242 G CA -0.379 44.243 45.100 -0.797 0.000 0.843 242 G HN -0.058 nan 8.290 nan 0.000 0.548 243 D N -0.632 119.880 120.400 0.186 0.000 2.399 243 D HA 0.305 4.947 4.640 0.002 0.000 0.241 243 D C -0.808 175.833 176.300 0.568 0.000 1.133 243 D CA 0.026 54.188 54.000 0.270 0.000 0.890 243 D CB 0.684 41.586 40.800 0.170 0.000 1.201 243 D HN 0.345 nan 8.370 nan 0.000 0.432 244 W N 4.249 125.660 121.300 0.185 0.000 3.326 244 W HA 0.177 4.837 4.660 0.001 0.000 0.333 244 W C -1.250 175.345 176.519 0.126 0.000 1.108 244 W CA -0.589 56.861 57.345 0.175 0.000 1.245 244 W CB 0.989 30.590 29.460 0.234 0.000 1.331 244 W HN 0.364 nan 8.180 nan 0.000 0.464 245 Q N 3.389 122.963 119.800 -0.377 0.000 2.289 245 Q HA -0.059 4.283 4.340 0.002 0.000 0.273 245 Q C 1.024 176.882 176.000 -0.237 0.000 1.029 245 Q CA 0.507 56.147 55.803 -0.271 0.000 0.896 245 Q CB 1.539 30.089 28.738 -0.313 0.000 1.182 245 Q HN 0.421 nan 8.270 nan 0.000 0.385 246 E N 1.998 122.201 120.200 0.005 0.000 2.097 246 E HA -0.283 4.069 4.350 0.002 0.000 0.196 246 E C 1.531 178.161 176.600 0.050 0.000 1.000 246 E CA 1.728 58.194 56.400 0.110 0.000 0.804 246 E CB -0.023 29.740 29.700 0.105 0.000 0.740 246 E HN 0.655 nan 8.360 nan 0.000 0.454 247 E N 1.160 121.344 120.200 -0.026 0.000 2.267 247 E HA -0.170 4.181 4.350 0.002 0.000 0.197 247 E C 0.480 177.046 176.600 -0.058 0.000 0.998 247 E CA 0.706 57.086 56.400 -0.033 0.000 0.830 247 E CB -0.106 29.562 29.700 -0.054 0.000 0.751 247 E HN 0.055 nan 8.360 nan 0.000 0.491 248 R N 1.195 121.595 120.500 -0.166 0.000 2.615 248 R HA 0.280 4.621 4.340 0.002 0.000 0.270 248 R C 1.056 177.447 176.300 0.151 0.000 1.081 248 R CA 0.473 56.456 56.100 -0.195 0.000 1.154 248 R CB 0.256 30.045 30.300 -0.851 0.000 1.063 248 R HN 0.187 nan 8.270 nan 0.000 0.519 249 G N 0.393 109.349 108.800 0.259 0.000 2.421 249 G HA2 -0.152 3.810 3.960 0.002 0.000 0.238 249 G HA3 -0.152 3.810 3.960 0.002 0.000 0.238 249 G C -0.372 174.794 174.900 0.443 0.000 1.544 249 G CA -0.002 45.273 45.100 0.292 0.000 1.044 249 G HN 0.550 nan 8.290 nan 0.000 0.537 250 D N -0.450 120.081 120.400 0.219 0.000 2.304 250 D HA 0.098 4.740 4.640 0.002 0.000 0.250 250 D C 1.342 177.585 176.300 -0.096 0.000 1.107 250 D CA -0.810 53.195 54.000 0.008 0.000 0.885 250 D CB 0.474 41.218 40.800 -0.093 0.000 1.192 250 D HN 0.486 nan 8.370 nan 0.000 0.436 251 W N 3.452 124.544 121.300 -0.348 0.000 2.996 251 W HA 0.194 4.856 4.660 0.003 0.000 0.270 251 W C 0.236 176.617 176.519 -0.231 0.000 1.280 251 W CA -0.598 56.260 57.345 -0.812 0.000 1.549 251 W CB -0.365 28.242 29.460 -1.422 0.000 1.079 251 W HN 0.103 nan 8.180 nan 0.000 0.629 252 R N 1.712 121.822 120.500 -0.650 0.000 2.756 252 R HA 0.237 4.578 4.340 0.002 0.000 0.264 252 R C 0.773 176.933 176.300 -0.233 0.000 1.026 252 R CA 0.247 56.051 56.100 -0.493 0.000 1.121 252 R CB 0.289 30.131 30.300 -0.762 0.000 0.999 252 R HN -0.026 nan 8.270 nan 0.000 0.449 253 A N 1.926 124.531 122.820 -0.358 0.000 2.475 253 A HA 0.023 4.345 4.320 0.002 0.000 0.239 253 A C -0.095 177.282 177.584 -0.345 0.000 1.087 253 A CA 0.392 51.950 52.037 -0.800 0.000 0.779 253 A CB 0.217 18.921 19.000 -0.492 0.000 1.036 253 A HN 0.803 nan 8.150 nan 0.000 0.506 254 H N -0.143 118.691 119.070 -0.393 0.000 3.046 254 H HA 0.502 5.059 4.556 0.002 0.000 0.361 254 H C -2.061 173.207 175.328 -0.101 0.000 1.235 254 H CA -0.555 55.334 56.048 -0.265 0.000 1.146 254 H CB 1.473 31.001 29.762 -0.391 0.000 1.859 254 H HN 0.821 nan 8.280 nan 0.000 0.548 255 W N 3.610 124.272 121.300 -1.063 0.000 3.363 255 W HA 0.204 4.865 4.660 0.002 0.000 0.306 255 W C -1.507 174.540 176.519 -0.788 0.000 1.253 255 W CA -0.505 56.443 57.345 -0.661 0.000 1.195 255 W CB 2.197 31.441 29.460 -0.360 0.000 1.366 255 W HN 0.599 nan 8.180 nan 0.000 0.551 256 D N 5.303 125.260 120.400 -0.739 0.000 2.351 256 D HA 0.126 4.767 4.640 0.002 0.000 0.251 256 D C 0.750 176.986 176.300 -0.107 0.000 1.137 256 D CA 0.230 54.020 54.000 -0.351 0.000 0.879 256 D CB 1.142 41.765 40.800 -0.294 0.000 1.181 256 D HN 0.237 nan 8.370 nan 0.000 0.448 257 L N 1.653 122.838 121.223 -0.063 0.000 3.965 257 L HA -0.179 4.162 4.340 0.002 0.000 0.499 257 L C -1.885 175.031 176.870 0.077 0.000 1.194 257 L CA 0.385 55.230 54.840 0.008 0.000 0.707 257 L CB -2.275 39.800 42.059 0.027 0.000 1.414 257 L HN 0.383 nan 8.230 nan 0.000 0.802 258 P HA 0.051 nan 4.420 nan 0.000 0.274 258 P C 1.124 178.481 177.300 0.095 0.000 1.231 258 P CA -0.207 62.946 63.100 0.088 0.000 0.790 258 P CB 0.782 32.477 31.700 -0.009 0.000 0.951 259 H N 1.282 120.386 119.070 0.058 0.000 2.389 259 H HA 0.012 4.570 4.556 0.003 0.000 0.299 259 H C -0.363 175.029 175.328 0.107 0.000 1.081 259 H CA 1.294 57.424 56.048 0.136 0.000 1.345 259 H CB 0.327 30.274 29.762 0.309 0.000 1.393 259 H HN 0.324 nan 8.280 nan 0.000 0.520 260 T N 1.156 115.829 114.554 0.197 0.000 2.923 260 T HA 0.450 4.802 4.350 0.002 0.000 0.311 260 T C -1.218 173.426 174.700 -0.094 0.000 1.183 260 T CA -0.630 61.520 62.100 0.082 0.000 1.020 260 T CB 2.766 71.780 68.868 0.245 0.000 1.165 260 T HN -0.026 nan 8.240 nan 0.000 0.482 261 V N 1.634 121.505 119.914 -0.072 0.000 2.540 261 V HA 0.916 5.037 4.120 0.002 0.000 0.302 261 V C -0.236 175.810 176.094 -0.079 0.000 1.035 261 V CA -0.810 61.430 62.300 -0.101 0.000 0.873 261 V CB 1.425 33.196 31.823 -0.088 0.000 0.992 261 V HN 1.142 nan 8.190 nan 0.000 0.428 262 A N 3.162 125.926 122.820 -0.094 0.000 2.414 262 A HA 0.856 5.177 4.320 0.002 0.000 0.306 262 A C -1.377 176.173 177.584 -0.056 0.000 1.054 262 A CA -0.611 51.389 52.037 -0.060 0.000 0.724 262 A CB 1.516 20.483 19.000 -0.054 0.000 1.267 262 A HN 0.792 nan 8.150 nan 0.000 0.418 263 D N 0.507 120.884 120.400 -0.039 0.000 2.256 263 D HA 0.550 5.192 4.640 0.002 0.000 0.246 263 D C -0.068 176.217 176.300 -0.026 0.000 1.042 263 D CA -0.044 53.938 54.000 -0.031 0.000 0.841 263 D CB 2.081 42.864 40.800 -0.029 0.000 1.223 263 D HN 0.605 nan 8.370 nan 0.000 0.470 264 V N -0.394 119.507 119.914 -0.023 0.000 3.113 264 V HA 0.815 4.936 4.120 0.002 0.000 0.316 264 V C -2.661 173.379 176.094 -0.091 0.000 1.125 264 V CA -2.337 59.934 62.300 -0.049 0.000 1.026 264 V CB 1.955 33.760 31.823 -0.029 0.000 1.080 264 V HN 0.348 nan 8.190 nan 0.000 0.444 265 P HA 0.545 nan 4.420 nan 0.000 0.274 265 P C 0.282 177.381 177.300 -0.336 0.000 1.256 265 P CA 1.161 64.019 63.100 -0.403 0.000 0.795 265 P CB 0.961 32.212 31.700 -0.749 0.000 1.038 266 G N 0.840 109.558 108.800 -0.136 0.000 2.712 266 G HA2 -0.017 3.944 3.960 0.002 0.000 0.683 266 G HA3 -0.017 3.944 3.960 0.002 0.000 0.683 266 G C -1.025 173.944 174.900 0.115 0.000 1.320 266 G CA -0.084 45.091 45.100 0.125 0.000 0.847 266 G HN 0.813 nan 8.290 nan 0.000 0.553 267 D N -2.389 118.086 120.400 0.126 0.000 2.564 267 D HA 0.549 5.191 4.640 0.002 0.000 0.273 267 D C 1.261 177.682 176.300 0.201 0.000 1.192 267 D CA -0.023 54.044 54.000 0.111 0.000 1.080 267 D CB 0.155 40.954 40.800 -0.001 0.000 1.160 267 D HN 0.628 nan 8.370 nan 0.000 0.607 268 H N -1.178 117.955 119.070 0.106 0.000 2.400 268 H HA -0.181 4.376 4.556 0.002 0.000 0.295 268 H C 1.194 176.568 175.328 0.077 0.000 1.118 268 H CA 2.018 58.131 56.048 0.108 0.000 1.256 268 H CB -0.154 29.595 29.762 -0.022 0.000 1.365 268 H HN 0.409 nan 8.280 nan 0.000 0.502 269 F N -1.154 118.885 119.950 0.148 0.000 2.243 269 F HA -0.033 4.496 4.527 0.002 0.000 0.287 269 F C 2.889 178.718 175.800 0.049 0.000 1.067 269 F CA 1.208 59.266 58.000 0.098 0.000 1.304 269 F CB -0.678 38.368 39.000 0.077 0.000 1.087 269 F HN 0.239 nan 8.300 nan 0.000 0.513 270 T N -0.655 114.053 114.554 0.257 0.000 3.007 270 T HA -0.220 4.131 4.350 0.002 0.000 0.270 270 T C 1.821 176.612 174.700 0.151 0.000 1.107 270 T CA 1.218 63.407 62.100 0.150 0.000 1.118 270 T CB -0.774 68.176 68.868 0.137 0.000 0.889 270 T HN 0.442 nan 8.240 nan 0.000 0.506 271 M N -0.649 119.038 119.600 0.145 0.000 2.202 271 M HA 0.041 4.522 4.480 0.002 0.000 0.262 271 M C 2.117 178.421 176.300 0.006 0.000 1.063 271 M CA 1.625 56.997 55.300 0.120 0.000 1.097 271 M CB -0.630 32.002 32.600 0.054 0.000 1.382 271 M HN 0.102 nan 8.290 nan 0.000 0.413 272 M N -0.199 119.336 119.600 -0.108 0.000 2.552 272 M HA 0.116 4.597 4.480 0.002 0.000 0.264 272 M C 2.346 178.597 176.300 -0.082 0.000 1.159 272 M CA 0.984 56.183 55.300 -0.167 0.000 1.176 272 M CB -0.803 31.579 32.600 -0.364 0.000 1.327 272 M HN 0.427 nan 8.290 nan 0.000 0.481 273 R N 0.662 121.143 120.500 -0.032 0.000 2.090 273 R HA -0.122 4.219 4.340 0.002 0.000 0.228 273 R C 0.447 176.688 176.300 -0.097 0.000 1.110 273 R CA 1.437 57.518 56.100 -0.032 0.000 0.973 273 R CB 0.180 30.492 30.300 0.021 0.000 0.869 273 R HN 0.301 nan 8.270 nan 0.000 0.440 274 D N -1.752 118.544 120.400 -0.172 0.000 2.473 274 D HA 0.070 4.712 4.640 0.002 0.000 0.230 274 D C 0.338 176.286 176.300 -0.585 0.000 1.097 274 D CA 0.306 54.073 54.000 -0.390 0.000 0.861 274 D CB 0.337 40.819 40.800 -0.530 0.000 1.114 274 D HN 0.313 nan 8.370 nan 0.000 0.500 275 H N 0.181 119.229 119.070 -0.037 0.000 2.505 275 H HA 0.474 5.031 4.556 0.003 0.000 0.260 275 H C 1.286 176.574 175.328 -0.067 0.000 1.168 275 H CA -0.173 55.849 56.048 -0.044 0.000 0.945 275 H CB 0.713 30.459 29.762 -0.027 0.000 1.800 275 H HN -0.006 nan 8.280 nan 0.000 0.586 276 A N 2.072 124.870 122.820 -0.038 0.000 1.908 276 A HA -0.089 4.232 4.320 0.002 0.000 0.218 276 A C -0.293 177.227 177.584 -0.106 0.000 1.181 276 A CA 1.159 53.149 52.037 -0.078 0.000 0.627 276 A CB -1.003 17.932 19.000 -0.108 0.000 0.818 276 A HN 0.268 nan 8.150 nan 0.000 0.445 277 P HA -0.114 nan 4.420 nan 0.000 0.216 277 P C 1.719 178.974 177.300 -0.074 0.000 1.150 277 P CA 1.849 64.880 63.100 -0.116 0.000 0.837 277 P CB -0.094 31.560 31.700 -0.077 0.000 0.786 278 A N -0.724 122.088 122.820 -0.013 0.000 1.933 278 A HA -0.140 4.181 4.320 0.002 0.000 0.218 278 A C 2.289 179.867 177.584 -0.011 0.000 1.175 278 A CA 1.652 53.689 52.037 0.000 0.000 0.628 278 A CB -1.659 17.356 19.000 0.025 0.000 0.814 278 A HN 0.028 nan 8.150 nan 0.000 0.444 279 V N -0.216 119.687 119.914 -0.018 0.000 2.307 279 V HA -0.211 3.910 4.120 0.002 0.000 0.245 279 V C 3.055 179.153 176.094 0.007 0.000 1.045 279 V CA 1.834 64.129 62.300 -0.008 0.000 1.024 279 V CB -1.225 30.589 31.823 -0.014 0.000 0.651 279 V HN 0.600 nan 8.190 nan 0.000 0.449 280 A N -0.229 122.534 122.820 -0.094 0.000 1.902 280 A HA -0.290 4.031 4.320 0.002 0.000 0.217 280 A C 2.301 179.875 177.584 -0.018 0.000 1.181 280 A CA 2.072 53.988 52.037 -0.201 0.000 0.623 280 A CB -0.546 18.047 19.000 -0.678 0.000 0.818 280 A HN 0.650 nan 8.150 nan 0.000 0.443 281 E N -0.000 120.180 120.200 -0.033 0.000 2.077 281 E HA -0.157 4.195 4.350 0.002 0.000 0.193 281 E C 2.103 178.747 176.600 0.072 0.000 0.989 281 E CA 1.171 57.583 56.400 0.018 0.000 0.800 281 E CB -0.290 29.411 29.700 0.001 0.000 0.746 281 E HN 0.519 nan 8.360 nan 0.000 0.452 282 A N 0.597 123.457 122.820 0.066 0.000 1.933 282 A HA -0.116 4.205 4.320 0.002 0.000 0.218 282 A C 2.390 180.069 177.584 0.158 0.000 1.175 282 A CA 1.401 53.488 52.037 0.084 0.000 0.628 282 A CB -0.543 18.477 19.000 0.033 0.000 0.814 282 A HN 0.236 nan 8.150 nan 0.000 0.444 283 V N 0.174 120.204 119.914 0.193 0.000 2.307 283 V HA -0.237 3.885 4.120 0.002 0.000 0.245 283 V C 2.561 178.843 176.094 0.315 0.000 1.045 283 V CA 1.870 64.348 62.300 0.296 0.000 1.024 283 V CB -0.765 31.284 31.823 0.377 0.000 0.651 283 V HN 0.572 nan 8.190 nan 0.000 0.449 284 L N -0.145 121.241 121.223 0.273 0.000 2.046 284 L HA -0.165 4.176 4.340 0.002 0.000 0.208 284 L C 2.635 179.591 176.870 0.144 0.000 1.077 284 L CA 1.764 56.726 54.840 0.203 0.000 0.747 284 L CB -0.762 41.403 42.059 0.177 0.000 0.896 284 L HN 0.314 nan 8.230 nan 0.000 0.432 285 S N -1.012 114.777 115.700 0.149 0.000 2.368 285 S HA -0.228 4.243 4.470 0.002 0.000 0.225 285 S C 1.524 176.220 174.600 0.161 0.000 1.030 285 S CA 1.362 59.638 58.200 0.127 0.000 0.999 285 S CB -0.444 62.830 63.200 0.122 0.000 0.844 285 S HN 0.543 nan 8.310 nan 0.000 0.459 286 W N 2.385 123.699 121.300 0.024 0.000 2.388 286 W HA 0.030 4.691 4.660 0.002 0.000 0.294 286 W C 1.634 178.134 176.519 -0.032 0.000 1.212 286 W CA 0.795 58.142 57.345 0.003 0.000 1.271 286 W CB -0.509 28.948 29.460 -0.005 0.000 1.126 286 W HN 0.184 nan 8.180 nan 0.000 0.535 287 L N 0.105 121.279 121.223 -0.081 0.000 2.056 287 L HA -0.210 4.131 4.340 0.002 0.000 0.207 287 L C 2.161 178.892 176.870 -0.232 0.000 1.078 287 L CA 1.592 56.270 54.840 -0.269 0.000 0.749 287 L CB -0.978 41.025 42.059 -0.093 0.000 0.901 287 L HN -0.152 nan 8.230 nan 0.000 0.433 288 D N 0.473 120.808 120.400 -0.107 0.000 2.182 288 D HA -0.066 4.575 4.640 0.002 0.000 0.201 288 D C 1.068 177.299 176.300 -0.115 0.000 0.986 288 D CA 1.061 55.011 54.000 -0.082 0.000 0.847 288 D CB -0.027 40.759 40.800 -0.023 0.000 0.942 288 D HN 0.329 nan 8.370 nan 0.000 0.467 289 A N 0.000 122.727 122.820 -0.154 0.000 2.254 289 A HA 0.000 4.321 4.320 0.002 0.000 0.244 289 A CA 0.000 51.949 52.037 -0.146 0.000 0.836 289 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486