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 3if8_1_A DATA FIRST_RESID -4 DATA SEQUENCE GPLGSMWERL NCAAEDFYSR LLQKFNEEKK GIRKDPFLYE ADVQVQLISK DATA SEQUENCE GQPNPLKNIL NENDIVFIVE KVPXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XGPLALPVGK ARQLIGLYTM AHNPNMTHLK INLPVTALPP LWVRCDSSDP DATA SEQUENCE EGTCWLGAEL ITTNNSITGI VLYVVSCKAD KNYSVNLENL KNLHKKRHHL DATA SEQUENCE STVTSKGFAQ YELFKSXXXX XXXXXXQTAI ALDISWSPVD EILQIPPLSS DATA SEQUENCE TATLNIKXXX XXXXXXXXHL YRELKFLLVL ADGLRTGVTE WLEPLEAKSA DATA SEQUENCE VELVQEFLND LNKL 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -4 G C 0.000 174.913 174.900 0.022 0.000 0.946 -4 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 -3 P HA 0.229 nan 4.420 nan 0.000 0.237 -3 P C 0.733 178.107 177.300 0.125 0.000 1.178 -3 P CA -0.032 63.142 63.100 0.122 0.000 0.766 -3 P CB 0.267 32.054 31.700 0.145 0.000 0.876 -2 L N 0.157 121.431 121.223 0.085 0.000 2.455 -2 L HA 0.225 4.566 4.340 0.000 0.000 0.272 -2 L C 1.437 178.345 176.870 0.064 0.000 1.174 -2 L CA 1.034 55.917 54.840 0.073 0.000 0.869 -2 L CB -0.036 42.064 42.059 0.067 0.000 1.130 -2 L HN 0.363 nan 8.230 nan 0.000 0.474 -1 G N 2.351 111.184 108.800 0.054 0.000 2.205 -1 G HA2 -0.302 3.658 3.960 0.000 0.000 0.261 -1 G HA3 -0.302 3.658 3.960 0.000 0.000 0.261 -1 G C 0.200 175.132 174.900 0.053 0.000 0.980 -1 G CA 0.426 45.552 45.100 0.044 0.000 0.632 -1 G HN 0.887 nan 8.290 nan 0.000 0.533 0 S N -0.950 114.803 115.700 0.087 0.000 2.704 0 S HA 0.677 5.147 4.470 0.000 0.000 0.305 0 S C 1.499 176.128 174.600 0.047 0.000 1.107 0 S CA 0.345 58.613 58.200 0.114 0.000 0.993 0 S CB 1.610 64.969 63.200 0.264 0.000 1.110 0 S HN 1.073 nan 8.310 nan 0.000 0.534 1 M N 0.610 120.155 119.600 -0.092 0.000 2.255 1 M HA -0.065 4.415 4.480 0.000 0.000 0.259 1 M C 0.331 176.434 176.300 -0.329 0.000 1.071 1 M CA 1.744 56.844 55.300 -0.333 0.000 1.074 1 M CB -0.233 31.938 32.600 -0.715 0.000 1.384 1 M HN 0.776 nan 8.290 nan 0.000 0.415 2 W N 1.045 122.349 121.300 0.007 0.000 3.256 2 W HA 0.067 4.727 4.660 0.000 0.000 0.269 2 W C 1.828 178.356 176.519 0.015 0.000 1.310 2 W CA 0.472 57.822 57.345 0.010 0.000 1.673 2 W CB -0.484 28.981 29.460 0.008 0.000 1.115 2 W HN 0.528 nan 8.180 nan 0.000 0.686 3 E N 1.223 121.522 120.200 0.166 0.000 2.033 3 E HA -0.236 4.114 4.350 0.000 0.000 0.199 3 E C 2.261 178.919 176.600 0.097 0.000 1.011 3 E CA 1.821 58.291 56.400 0.118 0.000 0.815 3 E CB 0.156 29.901 29.700 0.075 0.000 0.755 3 E HN 0.022 nan 8.360 nan 0.000 0.451 4 R N -0.014 120.522 120.500 0.061 0.000 2.062 4 R HA -0.090 4.250 4.340 0.000 0.000 0.229 4 R C 2.488 178.830 176.300 0.069 0.000 1.128 4 R CA 0.478 56.609 56.100 0.052 0.000 0.960 4 R CB -1.014 29.297 30.300 0.018 0.000 0.855 4 R HN 0.246 nan 8.270 nan 0.000 0.432 5 L N 2.058 123.324 121.223 0.072 0.000 1.997 5 L HA -0.190 4.150 4.340 0.000 0.000 0.216 5 L C 1.232 178.185 176.870 0.137 0.000 1.074 5 L CA 1.842 56.745 54.840 0.104 0.000 0.763 5 L CB -0.865 41.278 42.059 0.139 0.000 0.890 5 L HN 0.161 nan 8.230 nan 0.000 0.434 6 N N -1.459 117.343 118.700 0.171 0.000 2.313 6 N HA 0.037 4.777 4.740 0.000 0.000 0.207 6 N C 0.198 175.773 175.510 0.109 0.000 1.141 6 N CA 0.453 53.584 53.050 0.134 0.000 0.830 6 N CB -0.287 38.280 38.487 0.134 0.000 1.008 6 N HN 0.344 nan 8.380 nan 0.000 0.481 7 C N -0.257 119.107 119.300 0.107 0.000 4.545 7 C HA -0.185 4.275 4.460 0.000 0.000 0.300 7 C C 2.037 177.101 174.990 0.123 0.000 1.337 7 C CA -0.131 58.950 59.018 0.106 0.000 2.032 7 C CB -2.603 25.193 27.740 0.093 0.000 1.236 7 C HN 0.540 nan 8.230 nan 0.000 0.774 8 A N 0.268 123.164 122.820 0.127 0.000 1.865 8 A HA 0.106 4.426 4.320 0.000 0.000 0.217 8 A C 2.304 180.001 177.584 0.189 0.000 1.191 8 A CA 2.797 54.924 52.037 0.151 0.000 0.623 8 A CB -0.738 18.338 19.000 0.126 0.000 0.826 8 A HN 1.764 nan 8.150 nan 0.000 0.444 9 A N -0.278 122.636 122.820 0.157 0.000 1.865 9 A HA -0.208 4.112 4.320 0.000 0.000 0.217 9 A C 1.928 179.639 177.584 0.211 0.000 1.191 9 A CA 1.761 53.910 52.037 0.187 0.000 0.623 9 A CB -0.685 18.394 19.000 0.131 0.000 0.826 9 A HN 0.655 nan 8.150 nan 0.000 0.444 10 E N -0.338 119.951 120.200 0.149 0.000 2.110 10 E HA -0.202 4.148 4.350 0.000 0.000 0.193 10 E C 1.389 178.082 176.600 0.155 0.000 0.988 10 E CA 1.227 57.698 56.400 0.119 0.000 0.804 10 E CB -0.252 29.490 29.700 0.070 0.000 0.745 10 E HN 0.533 nan 8.360 nan 0.000 0.458 11 D N -0.140 120.362 120.400 0.169 0.000 2.224 11 D HA -0.105 4.535 4.640 0.000 0.000 0.205 11 D C 1.421 177.868 176.300 0.245 0.000 0.965 11 D CA 0.513 54.613 54.000 0.167 0.000 0.852 11 D CB -0.132 40.764 40.800 0.160 0.000 0.947 11 D HN 0.061 nan 8.370 nan 0.000 0.494 12 F N 0.324 120.352 119.950 0.130 0.000 2.074 12 F HA -0.152 4.375 4.527 0.000 0.000 0.293 12 F C 2.180 178.004 175.800 0.039 0.000 1.116 12 F CA 0.845 58.905 58.000 0.100 0.000 1.212 12 F CB -0.891 38.138 39.000 0.048 0.000 0.998 12 F HN -0.052 nan 8.300 nan 0.000 0.471 13 Y N 0.071 120.334 120.300 -0.060 0.000 2.193 13 Y HA -0.254 4.296 4.550 0.000 0.000 0.285 13 Y C 2.692 178.479 175.900 -0.189 0.000 1.166 13 Y CA 1.970 59.929 58.100 -0.234 0.000 1.181 13 Y CB -0.930 37.353 38.460 -0.296 0.000 0.976 13 Y HN 0.153 nan 8.280 nan 0.000 0.520 14 S N -0.269 115.313 115.700 -0.197 0.000 2.345 14 S HA -0.129 4.341 4.470 0.000 0.000 0.219 14 S C 2.173 176.608 174.600 -0.276 0.000 1.031 14 S CA 0.854 58.903 58.200 -0.253 0.000 0.984 14 S CB -0.223 62.931 63.200 -0.077 0.000 0.874 14 S HN 0.433 nan 8.310 nan 0.000 0.451 15 R N 0.741 121.105 120.500 -0.228 0.000 2.113 15 R HA -0.100 4.240 4.340 0.000 0.000 0.244 15 R C 2.284 178.345 176.300 -0.397 0.000 1.142 15 R CA 1.508 57.401 56.100 -0.345 0.000 0.953 15 R CB -1.190 28.925 30.300 -0.308 0.000 0.860 15 R HN 0.456 nan 8.270 nan 0.000 0.438 16 L N 0.377 121.368 121.223 -0.386 0.000 2.093 16 L HA -0.168 4.172 4.340 0.000 0.000 0.208 16 L C 2.457 179.284 176.870 -0.073 0.000 1.085 16 L CA 0.489 55.149 54.840 -0.300 0.000 0.755 16 L CB -0.422 41.249 42.059 -0.646 0.000 0.904 16 L HN 0.128 nan 8.230 nan 0.000 0.435 17 L N -0.468 120.592 121.223 -0.272 0.000 2.201 17 L HA -0.173 4.167 4.340 0.000 0.000 0.212 17 L C 2.637 179.481 176.870 -0.043 0.000 1.105 17 L CA 1.518 56.253 54.840 -0.176 0.000 0.775 17 L CB -0.554 41.228 42.059 -0.461 0.000 0.913 17 L HN 0.234 nan 8.230 nan 0.000 0.440 18 Q N 0.074 119.816 119.800 -0.097 0.000 2.002 18 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 18 Q C 2.308 178.327 176.000 0.031 0.000 0.988 18 Q CA 1.919 57.686 55.803 -0.061 0.000 0.843 18 Q CB -0.548 28.116 28.738 -0.125 0.000 0.908 18 Q HN 0.401 nan 8.270 nan 0.000 0.420 19 K N 0.384 120.851 120.400 0.111 0.000 2.002 19 K HA -0.107 4.213 4.320 0.000 0.000 0.209 19 K C 1.850 178.606 176.600 0.260 0.000 1.048 19 K CA 0.908 57.331 56.287 0.228 0.000 0.930 19 K CB -0.597 32.153 32.500 0.416 0.000 0.714 19 K HN 0.058 nan 8.250 nan 0.000 0.438 20 F N 2.167 122.199 119.950 0.136 0.000 2.087 20 F HA -0.289 4.238 4.527 0.000 0.000 0.299 20 F C 1.641 177.454 175.800 0.023 0.000 1.100 20 F CA 1.621 59.657 58.000 0.059 0.000 1.226 20 F CB -0.513 38.544 39.000 0.096 0.000 0.983 20 F HN 0.113 nan 8.300 nan 0.000 0.479 21 N N 0.290 118.984 118.700 -0.009 0.000 2.188 21 N HA -0.152 4.588 4.740 0.000 0.000 0.184 21 N C 1.935 177.395 175.510 -0.083 0.000 1.018 21 N CA 1.230 54.200 53.050 -0.132 0.000 0.858 21 N CB -0.435 38.008 38.487 -0.074 0.000 0.989 21 N HN 0.556 nan 8.380 nan 0.000 0.426 22 E N 1.093 121.285 120.200 -0.013 0.000 2.006 22 E HA -0.096 4.254 4.350 0.000 0.000 0.192 22 E C 1.324 177.922 176.600 -0.003 0.000 0.993 22 E CA 0.871 57.270 56.400 -0.000 0.000 0.808 22 E CB 0.067 29.788 29.700 0.034 0.000 0.764 22 E HN 0.247 nan 8.360 nan 0.000 0.449 23 E N 0.091 120.309 120.200 0.029 0.000 2.265 23 E HA -0.122 4.228 4.350 0.000 0.000 0.196 23 E C 1.721 178.312 176.600 -0.016 0.000 0.996 23 E CA 0.491 56.907 56.400 0.026 0.000 0.832 23 E CB 0.116 29.854 29.700 0.064 0.000 0.756 23 E HN -0.024 nan 8.360 nan 0.000 0.491 24 K N 0.298 120.652 120.400 -0.077 0.000 2.675 24 K HA -0.099 4.221 4.320 0.000 0.000 0.194 24 K C 1.246 177.801 176.600 -0.075 0.000 1.029 24 K CA 1.235 57.450 56.287 -0.120 0.000 0.980 24 K CB -0.619 31.731 32.500 -0.249 0.000 0.803 24 K HN 0.427 nan 8.250 nan 0.000 0.493 25 K N -1.240 119.134 120.400 -0.044 0.000 2.960 25 K HA 0.332 4.653 4.320 0.000 0.000 0.286 25 K C 0.995 177.588 176.600 -0.012 0.000 2.705 25 K CA 0.037 56.307 56.287 -0.029 0.000 1.481 25 K CB -0.613 31.867 32.500 -0.033 0.000 2.944 25 K HN 0.368 nan 8.250 nan 0.000 0.340 26 G N 0.806 109.602 108.800 -0.006 0.000 2.398 26 G HA2 0.483 4.443 3.960 0.000 0.000 0.246 26 G HA3 0.483 4.443 3.960 0.000 0.000 0.246 26 G C 0.092 175.003 174.900 0.018 0.000 1.289 26 G CA -0.120 44.984 45.100 0.006 0.000 0.869 26 G HN 0.490 nan 8.290 nan 0.000 0.543 27 I N 2.559 123.143 120.570 0.022 0.000 2.661 27 I HA 0.177 4.347 4.170 0.000 0.000 0.292 27 I C 1.478 177.620 176.117 0.042 0.000 1.189 27 I CA -0.757 60.562 61.300 0.032 0.000 1.123 27 I CB 0.239 38.252 38.000 0.022 0.000 1.709 27 I HN 0.613 nan 8.210 nan 0.000 0.566 28 R N 3.477 124.010 120.500 0.055 0.000 2.903 28 R HA 0.094 4.434 4.340 0.000 0.000 0.315 28 R C 1.007 177.350 176.300 0.071 0.000 1.219 28 R CA 0.727 56.865 56.100 0.064 0.000 0.977 28 R CB -1.635 28.713 30.300 0.081 0.000 1.042 28 R HN 0.650 nan 8.270 nan 0.000 0.466 29 K N 0.604 121.035 120.400 0.053 0.000 3.386 29 K HA 0.330 4.650 4.320 0.000 0.000 0.290 29 K C 0.351 176.984 176.600 0.055 0.000 0.745 29 K CA 0.879 57.195 56.287 0.048 0.000 1.009 29 K CB -1.408 31.112 32.500 0.033 0.000 1.031 29 K HN 1.210 nan 8.250 nan 0.000 0.406 30 D N 1.406 121.852 120.400 0.076 0.000 2.736 30 D HA 0.512 5.152 4.640 0.000 0.000 0.243 30 D C -3.226 173.141 176.300 0.113 0.000 1.304 30 D CA -1.591 52.460 54.000 0.085 0.000 0.934 30 D CB 1.495 42.349 40.800 0.091 0.000 1.382 30 D HN 0.163 nan 8.370 nan 0.000 0.571 31 P HA 0.335 nan 4.420 nan 0.000 0.276 31 P C -0.156 177.175 177.300 0.052 0.000 1.264 31 P CA -0.493 62.629 63.100 0.036 0.000 0.769 31 P CB -0.243 31.453 31.700 -0.005 0.000 0.840 32 F N 2.464 122.478 119.950 0.107 0.000 2.529 32 F HA 0.277 4.804 4.527 0.001 0.000 0.365 32 F C -0.280 175.597 175.800 0.130 0.000 1.102 32 F CA -0.970 57.093 58.000 0.106 0.000 1.271 32 F CB -0.004 39.059 39.000 0.106 0.000 1.120 32 F HN 0.018 nan 8.300 nan 0.000 0.579 33 L N 6.393 127.799 121.223 0.304 0.000 2.407 33 L HA 0.041 4.381 4.340 0.000 0.000 0.282 33 L C 0.799 177.881 176.870 0.354 0.000 1.110 33 L CA 0.136 55.107 54.840 0.219 0.000 0.863 33 L CB -0.359 41.778 42.059 0.129 0.000 1.207 33 L HN 0.846 nan 8.230 nan 0.000 0.454 34 Y N 2.755 123.213 120.300 0.263 0.000 2.220 34 Y HA -0.055 4.495 4.550 0.000 0.000 0.291 34 Y C 1.321 177.327 175.900 0.177 0.000 1.129 34 Y CA 1.350 59.654 58.100 0.340 0.000 1.161 34 Y CB 0.387 39.081 38.460 0.390 0.000 0.997 34 Y HN 0.697 nan 8.280 nan 0.000 0.522 35 E N -0.595 119.554 120.200 -0.084 0.000 4.230 35 E HA 0.415 4.765 4.350 0.000 0.000 0.216 35 E C 0.610 177.181 176.600 -0.048 0.000 1.132 35 E CA 0.412 56.683 56.400 -0.214 0.000 1.404 35 E CB 0.077 29.645 29.700 -0.221 0.000 1.183 35 E HN 0.491 nan 8.360 nan 0.000 0.431 36 A N 1.074 123.885 122.820 -0.016 0.000 2.079 36 A HA -0.352 3.968 4.320 0.000 0.000 0.228 36 A C 1.560 179.154 177.584 0.017 0.000 0.374 36 A CA 2.335 54.374 52.037 0.003 0.000 1.100 36 A CB -1.438 17.554 19.000 -0.014 0.000 1.441 36 A HN 0.575 nan 8.150 nan 0.000 0.704 37 D N -0.788 119.623 120.400 0.017 0.000 2.349 37 D HA 0.329 4.969 4.640 0.000 0.000 0.214 37 D C -0.216 176.108 176.300 0.040 0.000 1.063 37 D CA 1.067 55.080 54.000 0.021 0.000 0.847 37 D CB 0.379 41.188 40.800 0.013 0.000 0.933 37 D HN 0.395 nan 8.370 nan 0.000 0.513 38 V N 2.262 122.219 119.914 0.072 0.000 2.525 38 V HA 0.291 4.412 4.120 0.000 0.000 0.299 38 V C -0.337 175.825 176.094 0.113 0.000 1.034 38 V CA -0.797 61.568 62.300 0.109 0.000 0.863 38 V CB 1.759 33.705 31.823 0.206 0.000 0.999 38 V HN 0.098 nan 8.190 nan 0.000 0.423 39 Q N 3.824 123.648 119.800 0.041 0.000 2.351 39 Q HA 0.925 5.265 4.340 0.000 0.000 0.273 39 Q C -1.675 174.243 176.000 -0.136 0.000 1.077 39 Q CA -0.985 54.793 55.803 -0.041 0.000 0.843 39 Q CB 2.868 31.591 28.738 -0.024 0.000 1.367 39 Q HN 0.373 nan 8.270 nan 0.000 0.449 40 V N 1.459 121.143 119.914 -0.383 0.000 2.488 40 V HA 0.287 4.408 4.120 0.000 0.000 0.293 40 V C -1.025 174.885 176.094 -0.307 0.000 1.027 40 V CA -0.646 61.399 62.300 -0.425 0.000 0.862 40 V CB 1.323 32.682 31.823 -0.773 0.000 1.008 40 V HN 0.808 nan 8.190 nan 0.000 0.428 41 Q N 2.978 122.762 119.800 -0.027 0.000 2.235 41 Q HA 0.731 5.071 4.340 0.000 0.000 0.256 41 Q C -1.132 174.969 176.000 0.168 0.000 0.951 41 Q CA -0.429 55.414 55.803 0.067 0.000 0.890 41 Q CB 1.958 30.726 28.738 0.050 0.000 1.279 41 Q HN 0.696 nan 8.270 nan 0.000 0.444 42 L N 3.418 124.726 121.223 0.141 0.000 2.334 42 L HA 0.611 4.951 4.340 0.000 0.000 0.275 42 L C -1.182 175.665 176.870 -0.037 0.000 1.036 42 L CA -0.202 54.631 54.840 -0.011 0.000 0.807 42 L CB 1.272 43.296 42.059 -0.059 0.000 1.231 42 L HN 0.784 nan 8.230 nan 0.000 0.438 43 I N 3.927 124.435 120.570 -0.104 0.000 2.420 43 I HA 0.360 4.530 4.170 0.000 0.000 0.282 43 I C -0.025 176.041 176.117 -0.086 0.000 1.019 43 I CA 0.120 61.374 61.300 -0.077 0.000 1.130 43 I CB 1.311 39.261 38.000 -0.084 0.000 1.262 43 I HN 0.852 nan 8.210 nan 0.000 0.454 44 S N 4.587 120.258 115.700 -0.049 0.000 2.694 44 S HA 0.738 5.209 4.470 0.000 0.000 0.286 44 S C 0.462 175.045 174.600 -0.030 0.000 1.080 44 S CA -0.501 57.678 58.200 -0.033 0.000 0.953 44 S CB 1.262 64.457 63.200 -0.009 0.000 1.313 44 S HN 0.440 nan 8.310 nan 0.000 0.555 45 K N 0.332 120.721 120.400 -0.018 0.000 1.824 45 K HA -0.169 4.151 4.320 0.000 0.000 0.120 45 K C 0.808 177.395 176.600 -0.022 0.000 1.268 45 K CA 2.204 58.482 56.287 -0.015 0.000 0.420 45 K CB -1.711 30.783 32.500 -0.010 0.000 0.586 45 K HN 1.176 nan 8.250 nan 0.000 0.907 46 G N 0.872 109.661 108.800 -0.019 0.000 4.379 46 G HA2 0.293 4.253 3.960 0.000 0.000 0.290 46 G HA3 0.293 4.253 3.960 0.000 0.000 0.290 46 G C -0.654 174.233 174.900 -0.021 0.000 1.065 46 G CA 0.088 45.175 45.100 -0.021 0.000 0.833 46 G HN 0.409 nan 8.290 nan 0.000 0.512 47 Q N 0.397 120.183 119.800 -0.024 0.000 2.368 47 Q HA 0.457 4.797 4.340 0.000 0.000 0.237 47 Q C -2.526 173.455 176.000 -0.033 0.000 0.987 47 Q CA -1.832 53.958 55.803 -0.022 0.000 0.896 47 Q CB 0.328 29.056 28.738 -0.017 0.000 1.241 47 Q HN -0.075 nan 8.270 nan 0.000 0.485 48 P HA -0.011 nan 4.420 nan 0.000 0.262 48 P C -1.009 176.260 177.300 -0.052 0.000 1.199 48 P CA 0.144 63.223 63.100 -0.034 0.000 0.763 48 P CB 0.271 31.960 31.700 -0.018 0.000 0.790 49 N N 4.753 123.402 118.700 -0.085 0.000 2.457 49 N HA 0.204 4.944 4.740 0.000 0.000 0.250 49 N C -1.762 173.659 175.510 -0.149 0.000 0.982 49 N CA -2.461 50.509 53.050 -0.133 0.000 0.941 49 N CB 0.869 39.247 38.487 -0.181 0.000 1.120 49 N HN 0.094 nan 8.380 nan 0.000 0.505 50 P HA -0.054 nan 4.420 nan 0.000 0.221 50 P C 1.121 178.279 177.300 -0.237 0.000 1.145 50 P CA 0.962 64.023 63.100 -0.064 0.000 0.795 50 P CB 0.371 32.143 31.700 0.120 0.000 0.775 51 L N -1.478 119.457 121.223 -0.480 0.000 2.478 51 L HA -0.009 4.331 4.340 0.000 0.000 0.223 51 L C 2.115 178.668 176.870 -0.528 0.000 1.140 51 L CA 0.687 55.083 54.840 -0.739 0.000 0.842 51 L CB -0.553 40.864 42.059 -1.069 0.000 0.953 51 L HN -0.130 nan 8.230 nan 0.000 0.452 52 K N 0.565 120.745 120.400 -0.366 0.000 2.209 52 K HA -0.092 4.229 4.320 0.000 0.000 0.204 52 K C 1.677 178.106 176.600 -0.284 0.000 1.048 52 K CA 0.795 56.896 56.287 -0.310 0.000 0.940 52 K CB -0.340 32.034 32.500 -0.210 0.000 0.729 52 K HN 0.326 nan 8.250 nan 0.000 0.451 53 N N 0.957 119.531 118.700 -0.211 0.000 2.205 53 N HA -0.152 4.588 4.740 0.000 0.000 0.186 53 N C 1.717 177.119 175.510 -0.179 0.000 1.015 53 N CA 1.354 54.322 53.050 -0.138 0.000 0.862 53 N CB -0.004 38.450 38.487 -0.055 0.000 0.986 53 N HN 0.473 nan 8.380 nan 0.000 0.429 54 I N -4.247 116.162 120.570 -0.269 0.000 4.327 54 I HA 0.324 4.494 4.170 0.000 0.000 0.331 54 I C -0.269 175.636 176.117 -0.353 0.000 1.348 54 I CA -0.086 61.057 61.300 -0.261 0.000 1.152 54 I CB 0.358 38.247 38.000 -0.186 0.000 1.151 54 I HN -0.232 nan 8.210 nan 0.000 0.410 55 L N 1.028 121.980 121.223 -0.452 0.000 2.409 55 L HA 0.545 4.886 4.340 0.000 0.000 0.262 55 L C 0.389 176.965 176.870 -0.490 0.000 0.992 55 L CA -0.724 53.840 54.840 -0.459 0.000 0.817 55 L CB 1.711 43.462 42.059 -0.512 0.000 1.350 55 L HN -0.117 nan 8.230 nan 0.000 0.411 56 N N 0.256 118.696 118.700 -0.433 0.000 2.396 56 N HA -0.055 4.685 4.740 0.000 0.000 0.180 56 N C -0.153 175.194 175.510 -0.271 0.000 1.028 56 N CA 0.678 53.501 53.050 -0.378 0.000 0.893 56 N CB 0.156 38.481 38.487 -0.271 0.000 0.967 56 N HN 0.592 nan 8.380 nan 0.000 0.440 57 E N 0.551 120.589 120.200 -0.270 0.000 2.283 57 E HA 0.168 4.518 4.350 0.000 0.000 0.278 57 E C -0.219 176.236 176.600 -0.241 0.000 1.027 57 E CA -0.102 56.168 56.400 -0.216 0.000 0.843 57 E CB 0.862 30.443 29.700 -0.198 0.000 1.062 57 E HN 0.111 nan 8.360 nan 0.000 0.401 58 N N 3.343 121.935 118.700 -0.180 0.000 2.976 58 N HA 0.079 4.819 4.740 0.000 0.000 0.255 58 N C -1.194 174.232 175.510 -0.141 0.000 1.312 58 N CA -0.376 52.570 53.050 -0.174 0.000 0.897 58 N CB 0.300 38.707 38.487 -0.133 0.000 1.184 58 N HN 0.366 nan 8.380 nan 0.000 0.497 59 D N 1.504 121.805 120.400 -0.164 0.000 2.387 59 D HA 0.289 4.929 4.640 0.000 0.000 0.255 59 D C 0.887 177.106 176.300 -0.135 0.000 1.081 59 D CA -0.354 53.571 54.000 -0.124 0.000 0.994 59 D CB 1.704 42.439 40.800 -0.108 0.000 1.127 59 D HN 0.295 nan 8.370 nan 0.000 0.513 60 I N 0.462 120.968 120.570 -0.106 0.000 2.588 60 I HA 0.211 4.382 4.170 0.000 0.000 0.283 60 I C 0.333 176.333 176.117 -0.195 0.000 1.119 60 I CA -0.037 61.185 61.300 -0.131 0.000 1.419 60 I CB 0.276 38.227 38.000 -0.082 0.000 1.394 60 I HN -0.058 nan 8.210 nan 0.000 0.562 61 V N 6.339 126.105 119.914 -0.247 0.000 3.000 61 V HA 0.353 4.473 4.120 0.000 0.000 0.300 61 V C -0.725 175.232 176.094 -0.228 0.000 1.251 61 V CA -0.589 61.586 62.300 -0.210 0.000 0.972 61 V CB 2.521 34.236 31.823 -0.179 0.000 1.065 61 V HN 0.446 nan 8.190 nan 0.000 0.431 62 F N 4.899 124.870 119.950 0.035 0.000 2.384 62 F HA 0.611 5.139 4.527 0.000 0.000 0.338 62 F C 0.285 176.136 175.800 0.086 0.000 1.103 62 F CA -0.546 57.480 58.000 0.043 0.000 1.157 62 F CB 0.939 39.956 39.000 0.029 0.000 1.167 62 F HN 0.096 nan 8.300 nan 0.000 0.529 63 I N 3.482 124.217 120.570 0.276 0.000 2.465 63 I HA 0.395 4.566 4.170 0.000 0.000 0.291 63 I C -0.654 175.584 176.117 0.202 0.000 1.014 63 I CA -0.808 60.656 61.300 0.274 0.000 1.093 63 I CB 1.503 39.640 38.000 0.229 0.000 1.267 63 I HN 0.184 nan 8.210 nan 0.000 0.431 64 V N 6.551 126.590 119.914 0.209 0.000 2.495 64 V HA 0.578 4.698 4.120 0.000 0.000 0.298 64 V C -0.181 175.959 176.094 0.076 0.000 1.031 64 V CA -0.510 61.853 62.300 0.106 0.000 0.871 64 V CB 2.060 33.941 31.823 0.096 0.000 0.988 64 V HN 0.903 nan 8.190 nan 0.000 0.432 65 E N 2.696 122.915 120.200 0.031 0.000 2.430 65 E HA 0.485 4.835 4.350 0.000 0.000 0.279 65 E C -1.213 175.386 176.600 -0.001 0.000 1.003 65 E CA -1.245 55.153 56.400 -0.002 0.000 0.801 65 E CB 2.244 31.938 29.700 -0.010 0.000 1.313 65 E HN 0.451 nan 8.360 nan 0.000 0.459 66 K N 1.171 121.562 120.400 -0.016 0.000 2.401 66 K HA 0.156 4.476 4.320 0.000 0.000 0.278 66 K C -0.437 176.161 176.600 -0.003 0.000 1.018 66 K CA -0.467 55.816 56.287 -0.007 0.000 0.981 66 K CB 0.778 33.268 32.500 -0.017 0.000 0.933 66 K HN 0.381 nan 8.250 nan 0.000 0.477 67 V N 6.896 126.814 119.914 0.006 0.000 2.540 67 V HA 0.034 4.154 4.120 0.000 0.000 0.297 67 V C -1.672 174.423 176.094 0.001 0.000 1.024 67 V CA -1.185 61.119 62.300 0.007 0.000 1.105 67 V CB 0.195 32.027 31.823 0.015 0.000 0.938 67 V HN 0.919 nan 8.190 nan 0.000 0.482 98 P HA 0.377 nan 4.420 nan 0.000 0.267 98 P C -0.527 176.743 177.300 -0.051 0.000 1.200 98 P CA -0.059 63.024 63.100 -0.028 0.000 0.772 98 P CB 0.862 32.548 31.700 -0.022 0.000 0.855 99 L N 1.060 122.252 121.223 -0.050 0.000 2.331 99 L HA 0.629 4.969 4.340 0.000 0.000 0.275 99 L C 0.428 177.247 176.870 -0.086 0.000 1.022 99 L CA -1.093 53.710 54.840 -0.061 0.000 0.812 99 L CB 1.691 43.726 42.059 -0.039 0.000 1.257 99 L HN 0.459 nan 8.230 nan 0.000 0.435 100 A N 3.386 126.145 122.820 -0.101 0.000 2.305 100 A HA 0.672 4.993 4.320 0.000 0.000 0.322 100 A C -0.405 177.130 177.584 -0.081 0.000 1.187 100 A CA -0.550 51.411 52.037 -0.126 0.000 0.825 100 A CB 0.647 19.548 19.000 -0.164 0.000 1.164 100 A HN 0.641 nan 8.150 nan 0.000 0.498 101 L N 2.522 123.702 121.223 -0.071 0.000 2.453 101 L HA 0.272 4.612 4.340 0.000 0.000 0.261 101 L C -1.979 174.865 176.870 -0.044 0.000 1.179 101 L CA -1.759 53.056 54.840 -0.042 0.000 0.813 101 L CB 0.618 42.661 42.059 -0.026 0.000 1.110 101 L HN 0.440 nan 8.230 nan 0.000 0.466 102 P HA -0.013 nan 4.420 nan 0.000 0.269 102 P C 0.808 178.094 177.300 -0.022 0.000 1.209 102 P CA -0.241 62.844 63.100 -0.025 0.000 0.776 102 P CB 0.635 32.326 31.700 -0.016 0.000 0.876 103 V N 2.926 122.828 119.914 -0.020 0.000 2.332 103 V HA -0.238 3.883 4.120 0.000 0.000 0.248 103 V C 2.517 178.604 176.094 -0.011 0.000 1.055 103 V CA 2.759 65.050 62.300 -0.014 0.000 1.038 103 V CB -1.755 30.062 31.823 -0.009 0.000 0.651 103 V HN 0.843 nan 8.190 nan 0.000 0.450 104 G N -0.698 108.097 108.800 -0.010 0.000 2.440 104 G HA2 -0.272 3.689 3.960 0.000 0.000 0.218 104 G HA3 -0.272 3.689 3.960 0.000 0.000 0.218 104 G C 1.706 176.600 174.900 -0.010 0.000 1.154 104 G CA 0.808 45.903 45.100 -0.008 0.000 0.767 104 G HN 0.335 nan 8.290 nan 0.000 0.552 105 K N 0.884 121.278 120.400 -0.010 0.000 2.025 105 K HA 0.056 4.376 4.320 0.000 0.000 0.207 105 K C 2.930 179.519 176.600 -0.020 0.000 1.049 105 K CA 1.216 57.497 56.287 -0.010 0.000 0.933 105 K CB -0.653 31.844 32.500 -0.004 0.000 0.714 105 K HN 0.204 nan 8.250 nan 0.000 0.438 106 A N 1.138 123.947 122.820 -0.018 0.000 1.940 106 A HA -0.192 4.128 4.320 0.000 0.000 0.219 106 A C 2.259 179.828 177.584 -0.024 0.000 1.176 106 A CA 1.678 53.704 52.037 -0.018 0.000 0.631 106 A CB -0.455 18.541 19.000 -0.006 0.000 0.814 106 A HN 0.308 nan 8.150 nan 0.000 0.446 107 R N -0.914 119.575 120.500 -0.019 0.000 2.092 107 R HA -0.117 4.223 4.340 0.000 0.000 0.231 107 R C 2.474 178.762 176.300 -0.020 0.000 1.119 107 R CA 1.447 57.536 56.100 -0.018 0.000 0.970 107 R CB -0.242 30.051 30.300 -0.013 0.000 0.864 107 R HN 0.712 nan 8.270 nan 0.000 0.440 108 Q N 0.235 120.019 119.800 -0.025 0.000 2.030 108 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 108 Q C 2.220 178.179 176.000 -0.068 0.000 0.986 108 Q CA 1.694 57.477 55.803 -0.034 0.000 0.843 108 Q CB -0.120 28.599 28.738 -0.031 0.000 0.904 108 Q HN 0.366 nan 8.270 nan 0.000 0.420 109 L N 0.332 121.489 121.223 -0.111 0.000 2.046 109 L HA -0.217 4.124 4.340 0.000 0.000 0.208 109 L C 2.354 179.198 176.870 -0.043 0.000 1.077 109 L CA 0.681 55.396 54.840 -0.208 0.000 0.747 109 L CB -0.527 41.393 42.059 -0.231 0.000 0.896 109 L HN 0.308 nan 8.230 nan 0.000 0.432 110 I N 0.350 120.914 120.570 -0.011 0.000 2.264 110 I HA -0.203 3.968 4.170 0.000 0.000 0.248 110 I C 2.636 178.810 176.117 0.095 0.000 1.111 110 I CA 1.666 62.982 61.300 0.026 0.000 1.382 110 I CB -1.668 36.312 38.000 -0.033 0.000 1.060 110 I HN 0.287 nan 8.210 nan 0.000 0.418 111 G N 1.172 110.001 108.800 0.048 0.000 2.433 111 G HA2 -0.233 3.728 3.960 0.000 0.000 0.216 111 G HA3 -0.233 3.728 3.960 0.000 0.000 0.216 111 G C 1.637 176.597 174.900 0.100 0.000 1.186 111 G CA 0.311 45.446 45.100 0.058 0.000 0.779 111 G HN 0.188 nan 8.290 nan 0.000 0.543 112 L N -0.414 120.857 121.223 0.080 0.000 2.043 112 L HA -0.071 4.269 4.340 0.000 0.000 0.212 112 L C 2.492 179.541 176.870 0.299 0.000 1.075 112 L CA 1.462 56.379 54.840 0.127 0.000 0.752 112 L CB -1.181 40.854 42.059 -0.040 0.000 0.891 112 L HN 0.447 nan 8.230 nan 0.000 0.432 113 Y N -0.225 120.233 120.300 0.264 0.000 2.200 113 Y HA -0.238 4.312 4.550 0.000 0.000 0.290 113 Y C 2.470 178.559 175.900 0.315 0.000 1.137 113 Y CA 2.093 60.403 58.100 0.350 0.000 1.163 113 Y CB -0.283 38.356 38.460 0.298 0.000 0.988 113 Y HN 0.157 nan 8.280 nan 0.000 0.518 114 T N 1.140 115.899 114.554 0.342 0.000 2.622 114 T HA -0.266 4.085 4.350 0.000 0.000 0.266 114 T C 1.920 176.686 174.700 0.110 0.000 1.047 114 T CA 2.202 64.415 62.100 0.188 0.000 1.159 114 T CB -0.422 68.528 68.868 0.137 0.000 0.863 114 T HN 0.356 nan 8.240 nan 0.000 0.422 115 M N 0.968 120.626 119.600 0.096 0.000 2.149 115 M HA -0.086 4.394 4.480 0.000 0.000 0.261 115 M C 2.736 179.058 176.300 0.035 0.000 1.064 115 M CA 1.555 56.889 55.300 0.057 0.000 1.102 115 M CB -0.494 32.140 32.600 0.057 0.000 1.369 115 M HN 0.320 nan 8.290 nan 0.000 0.408 116 A N -0.866 121.959 122.820 0.008 0.000 2.070 116 A HA -0.162 4.158 4.320 0.000 0.000 0.220 116 A C 1.670 178.987 177.584 -0.445 0.000 1.159 116 A CA 1.322 53.260 52.037 -0.164 0.000 0.656 116 A CB -0.868 18.048 19.000 -0.140 0.000 0.800 116 A HN 0.549 nan 8.150 nan 0.000 0.453 117 H N -1.493 117.433 119.070 -0.241 0.000 2.648 117 H HA 0.067 4.624 4.556 0.000 0.000 0.265 117 H C 0.177 175.435 175.328 -0.116 0.000 0.961 117 H CA -0.123 55.771 56.048 -0.257 0.000 1.185 117 H CB 0.070 29.673 29.762 -0.265 0.000 1.449 117 H HN 0.382 nan 8.280 nan 0.000 0.523 118 N N 3.404 122.122 118.700 0.030 0.000 2.468 118 N HA -0.026 4.714 4.740 0.000 0.000 0.265 118 N C -1.487 174.007 175.510 -0.027 0.000 1.199 118 N CA -1.345 51.709 53.050 0.005 0.000 0.928 118 N CB 1.542 40.026 38.487 -0.005 0.000 1.059 118 N HN 0.096 nan 8.380 nan 0.000 0.467 119 P HA -0.052 nan 4.420 nan 0.000 0.220 119 P C 0.258 177.494 177.300 -0.107 0.000 1.152 119 P CA 0.900 63.970 63.100 -0.049 0.000 0.812 119 P CB 0.341 32.028 31.700 -0.022 0.000 0.792 120 N N -0.561 118.087 118.700 -0.087 0.000 2.573 120 N HA -0.039 4.701 4.740 0.000 0.000 0.187 120 N C 1.015 176.444 175.510 -0.136 0.000 1.107 120 N CA 0.521 53.515 53.050 -0.094 0.000 0.918 120 N CB -0.433 38.018 38.487 -0.059 0.000 0.966 120 N HN 0.313 nan 8.380 nan 0.000 0.448 121 M N 1.431 120.911 119.600 -0.199 0.000 2.144 121 M HA 0.105 4.585 4.480 0.000 0.000 0.356 121 M C -0.493 175.541 176.300 -0.443 0.000 1.217 121 M CA -0.127 55.032 55.300 -0.235 0.000 1.087 121 M CB 0.789 33.301 32.600 -0.147 0.000 1.609 121 M HN -0.142 nan 8.290 nan 0.000 0.467 122 T N 4.719 119.118 114.554 -0.257 0.000 2.908 122 T HA 0.065 4.416 4.350 0.000 0.000 0.301 122 T C -0.361 174.226 174.700 -0.188 0.000 1.019 122 T CA 0.328 62.302 62.100 -0.210 0.000 1.152 122 T CB -0.226 68.591 68.868 -0.085 0.000 0.966 122 T HN 0.424 nan 8.240 nan 0.000 0.540 123 H N 3.143 122.198 119.070 -0.024 0.000 2.466 123 H HA 0.370 4.926 4.556 0.000 0.000 0.338 123 H C 0.625 175.951 175.328 -0.004 0.000 1.091 123 H CA -1.054 54.982 56.048 -0.021 0.000 1.207 123 H CB 1.398 31.138 29.762 -0.036 0.000 1.466 123 H HN 0.482 nan 8.280 nan 0.000 0.493 124 L N 1.067 122.373 121.223 0.138 0.000 2.575 124 L HA 0.164 4.504 4.340 0.000 0.000 0.228 124 L C 1.659 178.568 176.870 0.064 0.000 1.075 124 L CA 0.492 55.381 54.840 0.082 0.000 0.867 124 L CB 0.344 42.444 42.059 0.068 0.000 1.097 124 L HN 0.341 nan 8.230 nan 0.000 0.485 125 K N 0.115 120.549 120.400 0.057 0.000 2.312 125 K HA 0.276 4.597 4.320 0.000 0.000 0.206 125 K C 0.534 177.144 176.600 0.016 0.000 1.121 125 K CA -0.019 56.288 56.287 0.034 0.000 0.923 125 K CB 0.719 33.238 32.500 0.033 0.000 1.162 125 K HN -0.005 nan 8.250 nan 0.000 0.478 126 I N 4.162 124.720 120.570 -0.021 0.000 2.517 126 I HA -0.081 4.089 4.170 0.000 0.000 0.285 126 I C 0.188 176.284 176.117 -0.033 0.000 1.106 126 I CA 0.019 61.281 61.300 -0.062 0.000 1.402 126 I CB 0.343 38.231 38.000 -0.187 0.000 1.399 126 I HN 0.285 nan 8.210 nan 0.000 0.535 127 N N 7.443 126.141 118.700 -0.003 0.000 2.291 127 N HA 0.270 5.010 4.740 0.000 0.000 0.244 127 N C -0.749 174.772 175.510 0.019 0.000 1.216 127 N CA -0.216 52.846 53.050 0.020 0.000 0.879 127 N CB 0.183 38.684 38.487 0.023 0.000 1.167 127 N HN 0.385 nan 8.380 nan 0.000 0.515 128 L N 0.157 121.387 121.223 0.011 0.000 2.333 128 L HA 0.645 4.985 4.340 0.000 0.000 0.263 128 L C -2.182 174.698 176.870 0.017 0.000 1.014 128 L CA -2.259 52.594 54.840 0.022 0.000 0.820 128 L CB 1.980 44.057 42.059 0.030 0.000 1.352 128 L HN -0.117 nan 8.230 nan 0.000 0.421 129 P HA 0.030 nan 4.420 nan 0.000 0.265 129 P C -0.484 176.831 177.300 0.024 0.000 1.193 129 P CA -0.205 62.911 63.100 0.027 0.000 0.765 129 P CB 0.578 32.300 31.700 0.037 0.000 0.823 130 V N 1.146 121.034 119.914 -0.042 0.000 2.655 130 V HA 0.193 4.313 4.120 0.000 0.000 0.300 130 V C 0.219 176.374 176.094 0.102 0.000 1.044 130 V CA -0.043 62.202 62.300 -0.092 0.000 1.095 130 V CB -0.358 31.168 31.823 -0.496 0.000 0.952 130 V HN 0.545 nan 8.190 nan 0.000 0.485 131 T N 4.676 119.400 114.554 0.284 0.000 2.889 131 T HA 0.630 4.980 4.350 0.000 0.000 0.291 131 T C 0.542 175.459 174.700 0.363 0.000 0.995 131 T CA 0.266 62.538 62.100 0.288 0.000 1.092 131 T CB 1.313 70.366 68.868 0.308 0.000 0.954 131 T HN 1.436 nan 8.240 nan 0.000 0.506 132 A N 3.182 126.150 122.820 0.247 0.000 2.545 132 A HA 0.364 4.684 4.320 0.000 0.000 0.253 132 A C -0.042 177.622 177.584 0.134 0.000 1.074 132 A CA -0.229 51.902 52.037 0.157 0.000 0.760 132 A CB -0.461 18.580 19.000 0.069 0.000 1.005 132 A HN 0.603 nan 8.150 nan 0.000 0.506 133 L N 4.399 125.718 121.223 0.159 0.000 2.399 133 L HA 0.468 4.808 4.340 0.000 0.000 0.265 133 L C -1.892 174.953 176.870 -0.042 0.000 1.089 133 L CA -1.867 53.009 54.840 0.059 0.000 0.802 133 L CB 0.429 42.730 42.059 0.402 0.000 1.180 133 L HN 0.420 nan 8.230 nan 0.000 0.454 134 P HA -0.018 nan 4.420 nan 0.000 0.264 134 P C -2.457 174.943 177.300 0.166 0.000 1.173 134 P CA -0.485 62.478 63.100 -0.227 0.000 0.761 134 P CB -0.381 30.939 31.700 -0.634 0.000 0.794 135 P HA -0.022 nan 4.420 nan 0.000 0.264 135 P C -0.489 176.930 177.300 0.199 0.000 1.179 135 P CA 0.467 63.679 63.100 0.188 0.000 0.763 135 P CB 0.303 32.168 31.700 0.274 0.000 0.806 136 L N 4.462 125.584 121.223 -0.170 0.000 2.322 136 L HA 0.618 4.958 4.340 0.000 0.000 0.281 136 L C -1.455 175.314 176.870 -0.168 0.000 1.014 136 L CA -0.065 54.668 54.840 -0.179 0.000 0.815 136 L CB 0.703 42.279 42.059 -0.805 0.000 1.247 136 L HN 0.310 nan 8.230 nan 0.000 0.421 137 W N 4.339 125.642 121.300 0.004 0.000 2.785 137 W HA 0.711 5.371 4.660 0.000 0.000 0.333 137 W C -1.241 175.450 176.519 0.287 0.000 1.062 137 W CA -0.595 56.812 57.345 0.103 0.000 1.233 137 W CB 2.182 31.596 29.460 -0.077 0.000 1.413 137 W HN 0.150 nan 8.180 nan 0.000 0.489 138 V N 3.463 123.696 119.914 0.533 0.000 2.577 138 V HA 0.469 4.590 4.120 0.000 0.000 0.303 138 V C -0.052 176.150 176.094 0.181 0.000 1.042 138 V CA -1.567 60.920 62.300 0.312 0.000 0.872 138 V CB 1.543 33.435 31.823 0.115 0.000 0.998 138 V HN 0.427 nan 8.190 nan 0.000 0.423 139 R N 2.522 122.941 120.500 -0.134 0.000 2.370 139 R HA 0.476 4.816 4.340 0.000 0.000 0.309 139 R C -0.714 175.427 176.300 -0.265 0.000 1.059 139 R CA -0.166 55.620 56.100 -0.523 0.000 0.981 139 R CB 0.415 30.395 30.300 -0.534 0.000 0.972 139 R HN 0.705 nan 8.270 nan 0.000 0.437 140 C N 1.620 120.757 119.300 -0.271 0.000 2.562 140 C HA 0.220 4.680 4.460 0.000 0.000 0.332 140 C C 0.962 175.865 174.990 -0.145 0.000 1.201 140 C CA -0.819 58.115 59.018 -0.139 0.000 1.803 140 C CB 1.640 29.339 27.740 -0.067 0.000 2.328 140 C HN 0.866 nan 8.230 nan 0.000 0.500 141 D N 0.052 120.398 120.400 -0.091 0.000 2.342 141 D HA 0.138 4.778 4.640 0.000 0.000 0.221 141 D C 0.879 177.147 176.300 -0.054 0.000 1.101 141 D CA 0.292 54.246 54.000 -0.077 0.000 0.837 141 D CB -0.021 40.745 40.800 -0.057 0.000 0.938 141 D HN 0.533 nan 8.370 nan 0.000 0.508 142 S N 0.505 116.178 115.700 -0.045 0.000 4.114 142 S HA -0.371 4.099 4.470 0.000 0.000 0.618 142 S C 0.822 175.411 174.600 -0.018 0.000 1.937 142 S CA 3.200 61.387 58.200 -0.022 0.000 4.228 142 S CB -1.760 61.429 63.200 -0.018 0.000 0.216 142 S HN 1.400 nan 8.310 nan 0.000 0.528 143 S N 0.475 116.166 115.700 -0.014 0.000 3.358 143 S HA -0.252 4.218 4.470 0.000 0.000 0.309 143 S C -0.762 173.834 174.600 -0.007 0.000 1.247 143 S CA 2.386 60.579 58.200 -0.011 0.000 0.961 143 S CB -2.093 61.098 63.200 -0.015 0.000 1.074 143 S HN 1.469 nan 8.310 nan 0.000 0.625 144 D N 0.318 120.715 120.400 -0.004 0.000 2.649 144 D HA 0.663 5.303 4.640 0.000 0.000 0.249 144 D C -0.894 175.408 176.300 0.004 0.000 1.112 144 D CA -1.869 52.131 54.000 -0.000 0.000 0.850 144 D CB 1.804 42.604 40.800 0.001 0.000 1.399 144 D HN -0.049 nan 8.370 nan 0.000 0.503 145 P HA -0.249 nan 4.420 nan 0.000 0.224 145 P C 0.157 177.464 177.300 0.010 0.000 1.153 145 P CA 1.621 64.725 63.100 0.006 0.000 0.947 145 P CB 0.113 31.817 31.700 0.005 0.000 0.790 146 E N -1.478 118.729 120.200 0.013 0.000 2.437 146 E HA 0.281 4.631 4.350 0.000 0.000 0.189 146 E C 0.722 177.337 176.600 0.024 0.000 1.054 146 E CA 0.243 56.654 56.400 0.020 0.000 0.874 146 E CB -0.461 29.252 29.700 0.022 0.000 1.011 146 E HN 0.220 nan 8.360 nan 0.000 0.474 147 G N 2.612 111.423 108.800 0.018 0.000 2.363 147 G HA2 -0.268 3.692 3.960 0.000 0.000 0.286 147 G HA3 -0.268 3.692 3.960 0.000 0.000 0.286 147 G C -0.013 174.904 174.900 0.028 0.000 0.975 147 G CA 0.406 45.516 45.100 0.018 0.000 1.309 147 G HN 0.170 nan 8.290 nan 0.000 0.491 148 T N 0.206 114.776 114.554 0.026 0.000 2.749 148 T HA 0.353 4.704 4.350 0.000 0.000 0.295 148 T C 1.711 176.425 174.700 0.023 0.000 0.936 148 T CA 0.088 62.215 62.100 0.045 0.000 1.060 148 T CB 0.967 69.862 68.868 0.044 0.000 0.904 148 T HN 1.059 nan 8.240 nan 0.000 0.500 149 C N 0.912 120.240 119.300 0.046 0.000 2.935 149 C HA 0.501 4.961 4.460 0.000 0.000 0.308 149 C C 0.153 175.060 174.990 -0.139 0.000 1.263 149 C CA -0.999 57.981 59.018 -0.063 0.000 1.738 149 C CB -1.035 26.670 27.740 -0.057 0.000 2.237 149 C HN 0.817 nan 8.230 nan 0.000 0.600 150 W N 0.493 121.853 121.300 0.100 0.000 3.022 150 W HA 0.731 5.391 4.660 0.000 0.000 0.335 150 W C -1.004 175.573 176.519 0.097 0.000 1.133 150 W CA -0.720 56.722 57.345 0.162 0.000 1.219 150 W CB 1.289 30.947 29.460 0.330 0.000 1.409 150 W HN -0.126 nan 8.180 nan 0.000 0.507 151 L N 2.817 124.231 121.223 0.319 0.000 2.362 151 L HA 0.880 5.220 4.340 0.000 0.000 0.275 151 L C 0.367 177.070 176.870 -0.278 0.000 0.998 151 L CA -0.666 54.190 54.840 0.027 0.000 0.820 151 L CB 1.559 43.616 42.059 -0.005 0.000 1.270 151 L HN 0.577 nan 8.230 nan 0.000 0.415 152 G N 1.725 110.059 108.800 -0.777 0.000 2.481 152 G HA2 0.804 4.765 3.960 0.000 0.000 0.315 152 G HA3 0.804 4.765 3.960 0.000 0.000 0.315 152 G C -1.607 172.878 174.900 -0.693 0.000 1.231 152 G CA -0.532 43.667 45.100 -1.503 0.000 0.968 152 G HN 0.690 nan 8.290 nan 0.000 0.482 153 A N 0.851 123.323 122.820 -0.579 0.000 2.359 153 A HA 0.792 5.112 4.320 0.000 0.000 0.303 153 A C -0.730 176.817 177.584 -0.060 0.000 1.066 153 A CA -0.566 51.324 52.037 -0.246 0.000 0.730 153 A CB 1.724 20.616 19.000 -0.179 0.000 1.211 153 A HN 0.617 nan 8.150 nan 0.000 0.439 154 E N 2.495 122.727 120.200 0.054 0.000 2.234 154 E HA 0.580 4.931 4.350 0.000 0.000 0.266 154 E C -1.230 175.409 176.600 0.065 0.000 0.877 154 E CA -0.598 55.884 56.400 0.138 0.000 0.758 154 E CB 1.331 31.195 29.700 0.275 0.000 1.170 154 E HN 0.695 nan 8.360 nan 0.000 0.415 155 L N 4.495 125.746 121.223 0.047 0.000 2.417 155 L HA 0.344 4.685 4.340 0.000 0.000 0.268 155 L C -0.037 176.836 176.870 0.005 0.000 1.158 155 L CA -0.247 54.583 54.840 -0.016 0.000 0.819 155 L CB 0.597 42.599 42.059 -0.094 0.000 1.112 155 L HN 0.490 nan 8.230 nan 0.000 0.458 156 I N 1.933 122.501 120.570 -0.003 0.000 2.330 156 I HA 0.225 4.395 4.170 0.000 0.000 0.286 156 I C -0.016 176.107 176.117 0.009 0.000 1.025 156 I CA -0.286 61.018 61.300 0.006 0.000 1.197 156 I CB 1.249 39.249 38.000 0.000 0.000 1.358 156 I HN 0.581 nan 8.210 nan 0.000 0.467 157 T N 0.769 115.334 114.554 0.018 0.000 2.770 157 T HA 0.360 4.710 4.350 0.000 0.000 0.283 157 T C 0.019 174.732 174.700 0.023 0.000 0.988 157 T CA -0.710 61.404 62.100 0.023 0.000 0.957 157 T CB 1.042 69.930 68.868 0.034 0.000 0.930 157 T HN 0.395 nan 8.240 nan 0.000 0.443 158 T N 4.293 118.859 114.554 0.021 0.000 2.739 158 T HA 0.555 4.905 4.350 0.000 0.000 0.298 158 T C 1.438 176.152 174.700 0.022 0.000 0.929 158 T CA 0.698 62.810 62.100 0.019 0.000 1.014 158 T CB -0.832 68.046 68.868 0.015 0.000 0.914 158 T HN 1.250 nan 8.240 nan 0.000 0.509 159 N N 2.562 121.276 118.700 0.024 0.000 1.404 159 N HA -0.385 4.355 4.740 0.000 0.000 0.158 159 N C 1.443 176.973 175.510 0.033 0.000 0.802 159 N CA 1.797 54.862 53.050 0.026 0.000 1.056 159 N CB -1.924 36.577 38.487 0.022 0.000 1.314 159 N HN 0.793 nan 8.380 nan 0.000 0.482 160 N N -0.475 118.246 118.700 0.034 0.000 2.395 160 N HA 0.414 5.154 4.740 0.000 0.000 0.175 160 N C 1.438 176.974 175.510 0.043 0.000 1.029 160 N CA 1.894 54.970 53.050 0.043 0.000 0.897 160 N CB -0.069 38.443 38.487 0.042 0.000 0.991 160 N HN 1.726 nan 8.380 nan 0.000 0.441 161 S N 0.277 115.997 115.700 0.034 0.000 2.516 161 S HA 0.394 4.864 4.470 0.000 0.000 0.282 161 S C 0.569 175.187 174.600 0.029 0.000 1.286 161 S CA -0.592 57.626 58.200 0.029 0.000 1.066 161 S CB -0.591 62.622 63.200 0.021 0.000 0.884 161 S HN 0.367 nan 8.310 nan 0.000 0.491 162 I N 3.767 124.355 120.570 0.030 0.000 2.916 162 I HA 0.089 4.259 4.170 0.000 0.000 0.190 162 I C 1.452 177.578 176.117 0.015 0.000 1.359 162 I CA 0.523 61.838 61.300 0.025 0.000 0.727 162 I CB 0.146 38.164 38.000 0.031 0.000 1.767 162 I HN 0.891 nan 8.210 nan 0.000 1.029 163 T N -2.474 112.085 114.554 0.009 0.000 3.551 163 T HA 0.203 4.553 4.350 0.000 0.000 0.294 163 T C -0.004 174.696 174.700 -0.000 0.000 0.865 163 T CA 0.106 62.208 62.100 0.004 0.000 0.938 163 T CB 0.034 68.905 68.868 0.006 0.000 1.139 163 T HN 0.925 nan 8.240 nan 0.000 0.689 164 G N 0.905 109.703 108.800 -0.004 0.000 2.548 164 G HA2 0.663 4.624 3.960 0.000 0.000 0.301 164 G HA3 0.663 4.624 3.960 0.000 0.000 0.301 164 G C -2.403 172.486 174.900 -0.018 0.000 1.349 164 G CA -0.659 44.435 45.100 -0.010 0.000 0.792 164 G HN 0.454 nan 8.290 nan 0.000 0.481 165 I N -1.392 119.162 120.570 -0.026 0.000 2.769 165 I HA 0.677 4.847 4.170 0.000 0.000 0.298 165 I C -0.332 175.735 176.117 -0.084 0.000 1.128 165 I CA -1.360 59.920 61.300 -0.035 0.000 1.031 165 I CB 2.056 40.051 38.000 -0.008 0.000 1.235 165 I HN 0.292 nan 8.210 nan 0.000 0.423 166 V N 4.959 124.786 119.914 -0.146 0.000 2.427 166 V HA 0.473 4.593 4.120 0.000 0.000 0.286 166 V C -0.122 175.710 176.094 -0.435 0.000 1.034 166 V CA -0.545 61.559 62.300 -0.328 0.000 0.893 166 V CB 1.415 32.950 31.823 -0.481 0.000 0.982 166 V HN 0.484 nan 8.190 nan 0.000 0.452 167 L N 5.608 126.589 121.223 -0.404 0.000 2.298 167 L HA 0.520 4.861 4.340 0.000 0.000 0.284 167 L C -1.090 175.566 176.870 -0.357 0.000 1.013 167 L CA -0.471 54.175 54.840 -0.324 0.000 0.824 167 L CB 0.894 42.854 42.059 -0.164 0.000 1.221 167 L HN 0.543 nan 8.230 nan 0.000 0.418 168 Y N 2.379 122.544 120.300 -0.226 0.000 2.323 168 Y HA 0.504 5.054 4.550 0.000 0.000 0.331 168 Y C 0.207 176.028 175.900 -0.131 0.000 1.092 168 Y CA -0.741 57.258 58.100 -0.168 0.000 1.150 168 Y CB 1.806 40.113 38.460 -0.255 0.000 1.200 168 Y HN 0.167 nan 8.280 nan 0.000 0.472 169 V N 4.129 124.136 119.914 0.154 0.000 2.495 169 V HA 0.540 4.660 4.120 0.000 0.000 0.298 169 V C -0.702 175.515 176.094 0.205 0.000 1.031 169 V CA -0.929 61.454 62.300 0.139 0.000 0.871 169 V CB 1.755 33.630 31.823 0.086 0.000 0.988 169 V HN 0.506 nan 8.190 nan 0.000 0.432 170 V N 3.849 123.911 119.914 0.246 0.000 2.487 170 V HA 0.671 4.791 4.120 0.000 0.000 0.298 170 V C 0.015 176.225 176.094 0.193 0.000 1.028 170 V CA -0.373 62.080 62.300 0.255 0.000 0.860 170 V CB 1.973 34.032 31.823 0.393 0.000 0.991 170 V HN 1.008 nan 8.190 nan 0.000 0.427 171 S N 3.020 118.803 115.700 0.137 0.000 2.566 171 S HA 0.769 5.239 4.470 0.000 0.000 0.298 171 S C -0.778 173.873 174.600 0.085 0.000 1.083 171 S CA -0.764 57.494 58.200 0.097 0.000 0.978 171 S CB 1.924 65.167 63.200 0.072 0.000 1.073 171 S HN 0.888 nan 8.310 nan 0.000 0.491 172 C N 3.080 122.418 119.300 0.063 0.000 2.516 172 C HA 0.739 5.199 4.460 0.000 0.000 0.338 172 C C -1.419 173.592 174.990 0.035 0.000 1.132 172 C CA -0.546 58.502 59.018 0.051 0.000 1.310 172 C CB 0.534 28.306 27.740 0.054 0.000 1.898 172 C HN 0.937 nan 8.230 nan 0.000 0.452 173 K N 3.890 124.310 120.400 0.033 0.000 2.207 173 K HA 0.797 5.117 4.320 0.000 0.000 0.255 173 K C -0.459 176.157 176.600 0.026 0.000 0.941 173 K CA -0.224 56.081 56.287 0.031 0.000 0.825 173 K CB 1.971 34.494 32.500 0.039 0.000 1.119 173 K HN 0.811 nan 8.250 nan 0.000 0.430 174 A N 1.833 124.668 122.820 0.024 0.000 2.331 174 A HA 0.613 4.933 4.320 0.000 0.000 0.320 174 A C -0.995 176.610 177.584 0.034 0.000 1.138 174 A CA -0.367 51.684 52.037 0.024 0.000 0.790 174 A CB 0.726 19.736 19.000 0.016 0.000 1.206 174 A HN 0.755 nan 8.150 nan 0.000 0.470 175 D N 0.771 121.199 120.400 0.046 0.000 2.615 175 D HA 0.567 5.207 4.640 0.000 0.000 0.267 175 D C 0.989 177.329 176.300 0.067 0.000 1.236 175 D CA 0.209 54.242 54.000 0.054 0.000 0.839 175 D CB 1.194 42.033 40.800 0.065 0.000 1.380 175 D HN 0.398 nan 8.370 nan 0.000 0.433 176 K N 0.475 120.910 120.400 0.058 0.000 2.211 176 K HA 0.026 4.346 4.320 0.000 0.000 0.203 176 K C 0.800 177.451 176.600 0.086 0.000 1.050 176 K CA 1.227 57.550 56.287 0.060 0.000 0.945 176 K CB -0.751 31.772 32.500 0.039 0.000 0.732 176 K HN 0.466 nan 8.250 nan 0.000 0.451 177 N N -1.534 117.220 118.700 0.091 0.000 2.653 177 N HA 0.646 5.386 4.740 0.000 0.000 0.294 177 N C -1.278 174.351 175.510 0.199 0.000 1.305 177 N CA -0.372 52.729 53.050 0.085 0.000 0.827 177 N CB 1.784 40.276 38.487 0.009 0.000 1.415 177 N HN 0.422 nan 8.380 nan 0.000 0.546 178 Y N -2.507 117.803 120.300 0.016 0.000 2.604 178 Y HA 0.592 5.143 4.550 0.000 0.000 0.331 178 Y C -1.734 174.178 175.900 0.019 0.000 1.158 178 Y CA -0.883 57.228 58.100 0.018 0.000 1.056 178 Y CB 0.905 39.377 38.460 0.020 0.000 1.330 178 Y HN 0.267 nan 8.280 nan 0.000 0.457 179 S N 2.192 117.952 115.700 0.101 0.000 2.619 179 S HA 0.760 5.231 4.470 0.000 0.000 0.280 179 S C -1.642 173.025 174.600 0.112 0.000 1.150 179 S CA -0.747 57.464 58.200 0.019 0.000 0.978 179 S CB 1.658 64.851 63.200 -0.011 0.000 1.041 179 S HN 1.074 nan 8.310 nan 0.000 0.485 180 V N 2.455 122.436 119.914 0.112 0.000 3.147 180 V HA 0.718 4.839 4.120 0.000 0.000 0.299 180 V C -1.954 174.190 176.094 0.084 0.000 1.302 180 V CA -0.640 61.728 62.300 0.114 0.000 1.015 180 V CB 2.594 34.511 31.823 0.157 0.000 1.086 180 V HN 0.969 nan 8.190 nan 0.000 0.437 181 N N 3.503 122.243 118.700 0.068 0.000 2.454 181 N HA 0.383 5.123 4.740 0.000 0.000 0.291 181 N C 0.457 175.999 175.510 0.053 0.000 1.079 181 N CA -0.591 52.492 53.050 0.055 0.000 0.893 181 N CB 1.878 40.390 38.487 0.042 0.000 1.512 181 N HN 0.744 nan 8.380 nan 0.000 0.497 182 L N 1.676 122.932 121.223 0.054 0.000 2.129 182 L HA -0.155 4.185 4.340 0.000 0.000 0.212 182 L C 1.469 178.364 176.870 0.042 0.000 1.087 182 L CA 1.695 56.564 54.840 0.048 0.000 0.757 182 L CB 0.018 42.109 42.059 0.052 0.000 0.896 182 L HN 0.721 nan 8.230 nan 0.000 0.434 183 E N 0.086 120.311 120.200 0.042 0.000 2.046 183 E HA -0.152 4.198 4.350 0.000 0.000 0.190 183 E C 1.848 178.473 176.600 0.042 0.000 0.982 183 E CA 0.948 57.371 56.400 0.039 0.000 0.800 183 E CB -0.057 29.663 29.700 0.035 0.000 0.756 183 E HN 0.397 nan 8.360 nan 0.000 0.449 184 N N 0.155 118.880 118.700 0.041 0.000 2.094 184 N HA -0.161 4.579 4.740 0.000 0.000 0.191 184 N C 1.826 177.367 175.510 0.051 0.000 1.023 184 N CA 1.140 54.216 53.050 0.043 0.000 0.857 184 N CB -0.344 38.168 38.487 0.041 0.000 1.013 184 N HN 0.216 nan 8.380 nan 0.000 0.426 185 L N 0.491 121.745 121.223 0.053 0.000 2.109 185 L HA -0.063 4.278 4.340 0.000 0.000 0.207 185 L C 2.227 179.141 176.870 0.073 0.000 1.086 185 L CA 0.967 55.843 54.840 0.059 0.000 0.760 185 L CB -0.314 41.770 42.059 0.043 0.000 0.910 185 L HN 0.074 nan 8.230 nan 0.000 0.437 186 K N 0.203 120.638 120.400 0.059 0.000 2.032 186 K HA -0.157 4.164 4.320 0.000 0.000 0.209 186 K C 2.033 178.692 176.600 0.098 0.000 1.048 186 K CA 1.648 57.977 56.287 0.069 0.000 0.927 186 K CB -0.072 32.457 32.500 0.049 0.000 0.712 186 K HN 0.262 nan 8.250 nan 0.000 0.441 187 N N 0.893 119.637 118.700 0.073 0.000 2.135 187 N HA -0.153 4.587 4.740 0.000 0.000 0.186 187 N C 1.817 177.366 175.510 0.065 0.000 1.027 187 N CA 0.798 53.886 53.050 0.062 0.000 0.849 187 N CB -0.392 38.121 38.487 0.044 0.000 1.002 187 N HN 0.096 nan 8.380 nan 0.000 0.425 188 L N 0.656 121.920 121.223 0.069 0.000 2.064 188 L HA -0.296 4.044 4.340 0.000 0.000 0.216 188 L C 2.395 179.324 176.870 0.097 0.000 1.077 188 L CA 1.800 56.679 54.840 0.065 0.000 0.766 188 L CB -0.286 41.816 42.059 0.072 0.000 0.890 188 L HN 0.258 nan 8.230 nan 0.000 0.435 189 H N -0.465 118.636 119.070 0.052 0.000 2.363 189 H HA -0.121 4.435 4.556 0.000 0.000 0.301 189 H C 2.253 177.638 175.328 0.095 0.000 1.074 189 H CA 1.913 58.022 56.048 0.102 0.000 1.354 189 H CB 0.137 29.938 29.762 0.065 0.000 1.397 189 H HN 0.235 nan 8.280 nan 0.000 0.516 190 K N 0.068 120.516 120.400 0.081 0.000 2.009 190 K HA -0.172 4.148 4.320 0.000 0.000 0.210 190 K C 2.629 179.196 176.600 -0.055 0.000 1.049 190 K CA 2.006 58.302 56.287 0.016 0.000 0.929 190 K CB -0.123 32.411 32.500 0.056 0.000 0.714 190 K HN 0.338 nan 8.250 nan 0.000 0.440 191 K N 1.647 122.017 120.400 -0.050 0.000 2.009 191 K HA -0.148 4.172 4.320 0.000 0.000 0.210 191 K C 2.031 178.467 176.600 -0.273 0.000 1.049 191 K CA 1.674 57.907 56.287 -0.089 0.000 0.929 191 K CB -0.701 31.772 32.500 -0.045 0.000 0.714 191 K HN 0.071 nan 8.250 nan 0.000 0.440 192 R N -0.371 119.958 120.500 -0.285 0.000 2.120 192 R HA -0.083 4.257 4.340 0.000 0.000 0.234 192 R C 0.899 176.712 176.300 -0.812 0.000 1.123 192 R CA 1.569 57.382 56.100 -0.479 0.000 0.975 192 R CB -0.129 29.942 30.300 -0.381 0.000 0.866 192 R HN 0.762 nan 8.270 nan 0.000 0.446 193 H N -1.073 117.701 119.070 -0.494 0.000 2.674 193 H HA 0.120 4.676 4.556 0.000 0.000 0.274 193 H C -0.576 174.567 175.328 -0.307 0.000 1.121 193 H CA -0.286 55.503 56.048 -0.432 0.000 1.132 193 H CB 0.360 29.874 29.762 -0.414 0.000 1.606 193 H HN 0.234 nan 8.280 nan 0.000 0.558 194 H N 0.096 119.149 119.070 -0.028 0.000 2.673 194 H HA -0.163 4.394 4.556 0.000 0.000 0.318 194 H C -0.488 174.841 175.328 0.002 0.000 0.998 194 H CA 0.477 56.516 56.048 -0.015 0.000 1.045 194 H CB -1.998 27.753 29.762 -0.019 0.000 1.623 194 H HN 0.317 nan 8.280 nan 0.000 0.359 195 L N 0.516 121.782 121.223 0.072 0.000 2.393 195 L HA 0.312 4.652 4.340 0.000 0.000 0.260 195 L C 1.261 178.166 176.870 0.059 0.000 1.002 195 L CA -0.039 54.838 54.840 0.061 0.000 0.818 195 L CB 2.152 44.240 42.059 0.049 0.000 1.369 195 L HN 0.369 nan 8.230 nan 0.000 0.412 196 S N -1.951 113.781 115.700 0.053 0.000 2.506 196 S HA 0.134 4.604 4.470 0.000 0.000 0.230 196 S C 0.686 175.314 174.600 0.046 0.000 1.066 196 S CA 0.507 58.735 58.200 0.046 0.000 0.940 196 S CB 0.105 63.328 63.200 0.037 0.000 0.818 196 S HN 0.720 nan 8.310 nan 0.000 0.518 197 T N -0.620 113.962 114.554 0.047 0.000 2.949 197 T HA 0.801 5.151 4.350 0.000 0.000 0.287 197 T C -0.792 173.945 174.700 0.061 0.000 1.034 197 T CA -0.811 61.317 62.100 0.046 0.000 1.018 197 T CB 1.779 70.668 68.868 0.035 0.000 1.135 197 T HN 0.244 nan 8.240 nan 0.000 0.532 198 V N 0.196 120.142 119.914 0.053 0.000 2.903 198 V HA 0.562 4.682 4.120 0.000 0.000 0.289 198 V C -0.291 175.814 176.094 0.017 0.000 1.355 198 V CA -0.597 61.737 62.300 0.057 0.000 0.953 198 V CB 2.274 34.149 31.823 0.086 0.000 1.102 198 V HN 1.316 nan 8.190 nan 0.000 0.435 199 T N 2.618 117.166 114.554 -0.011 0.000 2.870 199 T HA 0.877 5.227 4.350 0.000 0.000 0.277 199 T C -0.390 174.269 174.700 -0.069 0.000 1.000 199 T CA 0.235 62.318 62.100 -0.029 0.000 0.982 199 T CB 1.760 70.616 68.868 -0.020 0.000 1.249 199 T HN 1.116 nan 8.240 nan 0.000 0.589 200 S N 0.759 116.414 115.700 -0.076 0.000 2.569 200 S HA 0.737 5.207 4.470 0.000 0.000 0.280 200 S C -1.293 173.205 174.600 -0.170 0.000 1.111 200 S CA -0.968 57.159 58.200 -0.121 0.000 0.887 200 S CB 1.989 65.130 63.200 -0.098 0.000 1.095 200 S HN 0.803 nan 8.310 nan 0.000 0.476 201 K N 0.432 120.688 120.400 -0.240 0.000 2.468 201 K HA 0.660 4.980 4.320 0.000 0.000 0.252 201 K C -0.400 175.897 176.600 -0.505 0.000 0.932 201 K CA -0.598 55.490 56.287 -0.332 0.000 0.794 201 K CB 1.790 34.157 32.500 -0.221 0.000 1.241 201 K HN 0.970 nan 8.250 nan 0.000 0.428 202 G N 2.266 110.490 108.800 -0.960 0.000 2.432 202 G HA2 0.692 4.652 3.960 0.000 0.000 0.331 202 G HA3 0.692 4.652 3.960 0.000 0.000 0.331 202 G C -1.887 172.449 174.900 -0.939 0.000 1.170 202 G CA -0.592 43.632 45.100 -1.459 0.000 0.943 202 G HN 0.507 nan 8.290 nan 0.000 0.483 203 F N 0.794 120.386 119.950 -0.598 0.000 2.615 203 F HA 0.699 5.226 4.527 0.001 0.000 0.312 203 F C -0.652 175.203 175.800 0.092 0.000 1.119 203 F CA -0.709 57.223 58.000 -0.112 0.000 0.979 203 F CB 1.840 40.760 39.000 -0.134 0.000 1.266 203 F HN 0.834 nan 8.300 nan 0.000 0.444 204 A N 5.109 127.559 122.820 -0.616 0.000 2.475 204 A HA 0.704 5.024 4.320 0.000 0.000 0.301 204 A C -1.816 175.158 177.584 -1.018 0.000 1.059 204 A CA -0.689 50.979 52.037 -0.615 0.000 0.710 204 A CB 2.046 20.903 19.000 -0.238 0.000 1.288 204 A HN 0.813 nan 8.150 nan 0.000 0.408 205 Q N 0.764 120.076 119.800 -0.812 0.000 2.340 205 Q HA 0.649 4.989 4.340 0.000 0.000 0.268 205 Q C -2.173 173.467 176.000 -0.600 0.000 1.031 205 Q CA -0.472 55.010 55.803 -0.535 0.000 0.804 205 Q CB 1.483 30.127 28.738 -0.157 0.000 1.286 205 Q HN 0.697 nan 8.270 nan 0.000 0.448 206 Y N 1.464 121.721 120.300 -0.073 0.000 2.326 206 Y HA 0.226 4.776 4.550 0.000 0.000 0.331 206 Y C -0.284 175.612 175.900 -0.006 0.000 0.962 206 Y CA -0.852 57.227 58.100 -0.035 0.000 1.167 206 Y CB 1.557 39.993 38.460 -0.041 0.000 1.148 206 Y HN 0.581 nan 8.280 nan 0.000 0.463 207 E N 4.278 124.549 120.200 0.117 0.000 2.220 207 E HA 0.124 4.474 4.350 0.000 0.000 0.272 207 E C -0.101 176.567 176.600 0.115 0.000 1.099 207 E CA 0.098 56.551 56.400 0.088 0.000 0.907 207 E CB 0.533 30.260 29.700 0.045 0.000 1.022 207 E HN 0.863 nan 8.360 nan 0.000 0.428 208 L N 5.006 126.307 121.223 0.130 0.000 2.253 208 L HA 0.261 4.601 4.340 0.000 0.000 0.205 208 L C 0.522 177.533 176.870 0.236 0.000 1.078 208 L CA 0.189 55.117 54.840 0.146 0.000 0.805 208 L CB 0.246 42.379 42.059 0.123 0.000 0.963 208 L HN 0.484 nan 8.230 nan 0.000 0.459 209 F N -0.030 119.936 119.950 0.026 0.000 2.604 209 F HA 0.389 4.916 4.527 -0.000 0.000 0.316 209 F C -0.286 175.527 175.800 0.022 0.000 1.136 209 F CA -0.857 57.156 58.000 0.021 0.000 0.989 209 F CB 1.475 40.486 39.000 0.018 0.000 1.258 209 F HN -0.343 nan 8.300 nan 0.000 0.451 210 K N 2.083 122.048 120.400 -0.725 0.000 2.750 210 K HA 0.785 5.105 4.320 0.000 0.000 0.272 210 K C -0.669 175.366 176.600 -0.941 0.000 0.975 210 K CA 0.148 56.054 56.287 -0.634 0.000 1.410 210 K CB 0.945 33.274 32.500 -0.285 0.000 3.286 210 K HN 0.847 nan 8.250 nan 0.000 1.039 223 T N -3.083 111.510 114.554 0.064 0.000 4.010 223 T HA 0.457 4.807 4.350 0.000 0.000 0.368 223 T C -0.111 174.582 174.700 -0.011 0.000 0.758 223 T CA 1.499 63.651 62.100 0.086 0.000 2.003 223 T CB -2.605 66.298 68.868 0.059 0.000 1.806 223 T HN 2.563 nan 8.240 nan 0.000 0.852 224 A N 1.561 124.403 122.820 0.037 0.000 2.480 224 A HA 0.749 5.069 4.320 0.000 0.000 0.289 224 A C -0.491 177.136 177.584 0.073 0.000 1.044 224 A CA -0.915 51.120 52.037 -0.003 0.000 0.761 224 A CB 1.372 20.349 19.000 -0.038 0.000 1.289 224 A HN 0.824 nan 8.150 nan 0.000 0.401 225 I N 1.993 122.635 120.570 0.121 0.000 2.436 225 I HA 0.695 4.866 4.170 0.000 0.000 0.289 225 I C 0.333 176.515 176.117 0.109 0.000 1.010 225 I CA -0.442 60.937 61.300 0.132 0.000 1.098 225 I CB 2.081 40.189 38.000 0.181 0.000 1.266 225 I HN 0.794 nan 8.210 nan 0.000 0.434 226 A N 5.873 128.746 122.820 0.088 0.000 2.454 226 A HA 0.844 5.164 4.320 0.000 0.000 0.302 226 A C -1.537 176.102 177.584 0.093 0.000 1.079 226 A CA -0.568 51.523 52.037 0.090 0.000 0.731 226 A CB 1.886 20.930 19.000 0.073 0.000 1.299 226 A HN 0.619 nan 8.150 nan 0.000 0.413 227 L N 1.138 122.431 121.223 0.117 0.000 2.287 227 L HA 0.646 4.986 4.340 0.000 0.000 0.287 227 L C -1.432 175.497 176.870 0.099 0.000 1.022 227 L CA -0.140 54.768 54.840 0.114 0.000 0.814 227 L CB 1.180 43.305 42.059 0.111 0.000 1.217 227 L HN 0.539 nan 8.230 nan 0.000 0.420 228 D N 6.306 126.740 120.400 0.056 0.000 2.233 228 D HA 0.528 5.168 4.640 0.000 0.000 0.240 228 D C -0.529 175.763 176.300 -0.013 0.000 1.074 228 D CA 0.322 54.304 54.000 -0.030 0.000 0.838 228 D CB 1.628 42.536 40.800 0.179 0.000 1.124 228 D HN 0.442 nan 8.370 nan 0.000 0.475 229 I N 1.121 121.615 120.570 -0.125 0.000 2.499 229 I HA 0.360 4.530 4.170 0.000 0.000 0.288 229 I C -0.228 176.011 176.117 0.204 0.000 1.048 229 I CA -0.841 60.502 61.300 0.071 0.000 1.062 229 I CB 1.842 39.916 38.000 0.123 0.000 1.238 229 I HN 0.231 nan 8.210 nan 0.000 0.426 230 S N 4.795 120.676 115.700 0.303 0.000 2.548 230 S HA 0.833 5.303 4.470 0.000 0.000 0.286 230 S C -1.291 173.557 174.600 0.413 0.000 1.098 230 S CA -0.684 57.726 58.200 0.349 0.000 0.930 230 S CB 2.051 65.374 63.200 0.205 0.000 1.070 230 S HN 0.809 nan 8.310 nan 0.000 0.480 231 W N 0.253 121.578 121.300 0.042 0.000 3.075 231 W HA 0.835 5.496 4.660 0.001 0.000 0.334 231 W C -1.223 175.312 176.519 0.026 0.000 1.243 231 W CA -0.838 56.523 57.345 0.027 0.000 1.170 231 W CB 1.138 30.609 29.460 0.019 0.000 1.452 231 W HN 0.688 nan 8.180 nan 0.000 0.572 232 S N 2.176 117.945 115.700 0.116 0.000 2.541 232 S HA 0.707 5.177 4.470 0.000 0.000 0.280 232 S C -2.358 172.328 174.600 0.144 0.000 1.112 232 S CA -0.953 57.254 58.200 0.011 0.000 0.925 232 S CB 1.204 64.391 63.200 -0.021 0.000 1.067 232 S HN 0.473 nan 8.310 nan 0.000 0.479 233 P HA 0.582 nan 4.420 nan 0.000 0.288 233 P C -1.276 176.093 177.300 0.114 0.000 1.297 233 P CA -0.668 62.457 63.100 0.042 0.000 0.864 233 P CB 0.652 32.378 31.700 0.042 0.000 1.237 234 V N 1.520 121.447 119.914 0.021 0.000 2.465 234 V HA 0.157 4.277 4.120 0.000 0.000 0.279 234 V C 0.609 176.786 176.094 0.139 0.000 1.045 234 V CA 0.155 62.536 62.300 0.136 0.000 0.938 234 V CB 0.762 32.581 31.823 -0.007 0.000 0.986 234 V HN 0.785 nan 8.190 nan 0.000 0.467 235 D N 1.766 122.278 120.400 0.186 0.000 2.503 235 D HA 0.250 4.890 4.640 0.000 0.000 0.218 235 D C 0.131 176.495 176.300 0.107 0.000 1.183 235 D CA -0.181 53.889 54.000 0.118 0.000 0.827 235 D CB 0.624 41.484 40.800 0.100 0.000 1.034 235 D HN 0.538 nan 8.370 nan 0.000 0.510 236 E N 0.579 120.859 120.200 0.134 0.000 2.388 236 E HA 0.159 4.509 4.350 0.000 0.000 0.289 236 E C -1.264 175.417 176.600 0.135 0.000 0.944 236 E CA -0.798 55.670 56.400 0.113 0.000 0.792 236 E CB 2.178 31.937 29.700 0.098 0.000 1.239 236 E HN 0.187 nan 8.360 nan 0.000 0.412 237 I N 5.019 125.656 120.570 0.112 0.000 2.533 237 I HA 0.024 4.194 4.170 0.000 0.000 0.284 237 I C -0.042 176.152 176.117 0.129 0.000 1.109 237 I CA 0.031 61.404 61.300 0.122 0.000 1.412 237 I CB 0.229 38.299 38.000 0.117 0.000 1.396 237 I HN 0.825 nan 8.210 nan 0.000 0.543 238 L N 4.519 125.825 121.223 0.139 0.000 4.800 238 L HA -0.227 4.113 4.340 0.000 0.000 0.412 238 L C 0.778 177.720 176.870 0.119 0.000 1.063 238 L CA 1.255 56.169 54.840 0.124 0.000 1.114 238 L CB -2.275 39.851 42.059 0.111 0.000 2.089 238 L HN 0.900 nan 8.230 nan 0.000 0.686 239 Q N 0.591 120.485 119.800 0.156 0.000 2.304 239 Q HA 0.127 4.467 4.340 0.000 0.000 0.301 239 Q C 0.348 176.343 176.000 -0.008 0.000 1.063 239 Q CA 0.189 56.054 55.803 0.102 0.000 0.947 239 Q CB 0.403 29.253 28.738 0.188 0.000 1.201 239 Q HN 0.505 nan 8.270 nan 0.000 0.389 240 I N 7.278 127.787 120.570 -0.103 0.000 2.452 240 I HA 0.128 4.298 4.170 0.000 0.000 0.287 240 I C -1.889 173.957 176.117 -0.451 0.000 1.079 240 I CA -2.041 59.153 61.300 -0.178 0.000 1.387 240 I CB 0.667 38.597 38.000 -0.116 0.000 1.404 240 I HN 0.561 nan 8.210 nan 0.000 0.522 241 P HA 0.005 nan 4.420 nan 0.000 0.260 241 P C -2.284 174.648 177.300 -0.613 0.000 1.172 241 P CA -0.575 61.896 63.100 -1.049 0.000 0.760 241 P CB -0.333 31.031 31.700 -0.561 0.000 0.773 242 P HA 0.129 nan 4.420 nan 0.000 0.274 242 P C 0.648 177.828 177.300 -0.200 0.000 1.246 242 P CA -0.259 62.651 63.100 -0.316 0.000 0.795 242 P CB 0.939 32.487 31.700 -0.252 0.000 1.006 243 L N 0.638 121.785 121.223 -0.127 0.000 2.456 243 L HA -0.108 4.232 4.340 0.000 0.000 0.224 243 L C 2.209 179.051 176.870 -0.046 0.000 1.148 243 L CA 1.521 56.311 54.840 -0.084 0.000 0.825 243 L CB -0.809 41.208 42.059 -0.069 0.000 0.937 243 L HN 0.448 nan 8.230 nan 0.000 0.450 244 S N -2.228 113.452 115.700 -0.034 0.000 2.593 244 S HA 0.085 4.555 4.470 0.000 0.000 0.217 244 S C 0.961 175.588 174.600 0.045 0.000 0.966 244 S CA -0.517 57.687 58.200 0.006 0.000 0.914 244 S CB -0.189 63.020 63.200 0.016 0.000 0.776 244 S HN 0.233 nan 8.310 nan 0.000 0.523 245 S N 1.945 117.670 115.700 0.042 0.000 2.580 245 S HA 0.228 4.699 4.470 0.000 0.000 0.266 245 S C 0.356 175.017 174.600 0.103 0.000 1.354 245 S CA -0.102 58.176 58.200 0.130 0.000 1.008 245 S CB 0.622 63.894 63.200 0.120 0.000 0.898 245 S HN 0.461 nan 8.310 nan 0.000 0.555 246 T N 1.567 116.202 114.554 0.135 0.000 2.909 246 T HA 0.648 4.998 4.350 0.000 0.000 0.286 246 T C -0.178 174.583 174.700 0.101 0.000 1.002 246 T CA -0.197 61.961 62.100 0.097 0.000 1.074 246 T CB 0.862 69.784 68.868 0.091 0.000 0.984 246 T HN 0.776 nan 8.240 nan 0.000 0.495 247 A N 1.980 124.842 122.820 0.071 0.000 2.594 247 A HA 0.840 5.161 4.320 0.000 0.000 0.295 247 A C -0.330 177.287 177.584 0.055 0.000 1.071 247 A CA -0.811 51.265 52.037 0.065 0.000 0.685 247 A CB 1.780 20.806 19.000 0.042 0.000 1.285 247 A HN 0.883 nan 8.150 nan 0.000 0.405 248 T N -0.747 113.843 114.554 0.060 0.000 2.923 248 T HA 0.619 4.969 4.350 0.000 0.000 0.311 248 T C -0.971 173.761 174.700 0.053 0.000 1.183 248 T CA -0.605 61.527 62.100 0.053 0.000 1.020 248 T CB 1.008 69.910 68.868 0.058 0.000 1.165 248 T HN 0.658 nan 8.240 nan 0.000 0.482 249 L N 3.029 124.278 121.223 0.043 0.000 2.278 249 L HA 0.394 4.734 4.340 0.000 0.000 0.287 249 L C -0.321 176.580 176.870 0.051 0.000 1.072 249 L CA -0.687 54.181 54.840 0.046 0.000 0.819 249 L CB 0.476 42.556 42.059 0.035 0.000 1.176 249 L HN 0.691 nan 8.230 nan 0.000 0.435 250 N N 5.227 123.963 118.700 0.061 0.000 2.422 250 N HA 0.470 5.210 4.740 0.000 0.000 0.266 250 N C -0.734 174.809 175.510 0.056 0.000 1.007 250 N CA -0.106 52.978 53.050 0.057 0.000 0.941 250 N CB 1.357 39.883 38.487 0.065 0.000 1.115 250 N HN 0.378 nan 8.380 nan 0.000 0.492 251 I N 1.481 122.080 120.570 0.048 0.000 2.411 251 I HA 0.303 4.473 4.170 0.000 0.000 0.284 251 I C 0.277 176.420 176.117 0.042 0.000 1.012 251 I CA -0.725 60.607 61.300 0.053 0.000 1.119 251 I CB 1.461 39.492 38.000 0.051 0.000 1.261 251 I HN 0.281 nan 8.210 nan 0.000 0.448 265 L N -1.039 120.263 121.223 0.132 0.000 2.476 265 L HA 0.359 4.700 4.340 0.000 0.000 0.264 265 L C 0.949 177.852 176.870 0.054 0.000 1.224 265 L CA -0.945 53.934 54.840 0.065 0.000 0.821 265 L CB -0.357 41.669 42.059 -0.055 0.000 1.101 265 L HN 0.517 nan 8.230 nan 0.000 0.488 266 Y N -1.326 119.004 120.300 0.050 0.000 2.757 266 Y HA 0.154 4.704 4.550 0.000 0.000 0.344 266 Y C 1.691 177.624 175.900 0.055 0.000 1.263 266 Y CA -0.211 57.911 58.100 0.036 0.000 1.493 266 Y CB 0.146 38.617 38.460 0.019 0.000 1.342 266 Y HN 0.750 nan 8.280 nan 0.000 0.627 267 R N 1.539 122.147 120.500 0.179 0.000 2.083 267 R HA -0.172 4.168 4.340 0.000 0.000 0.237 267 R C 1.676 178.036 176.300 0.100 0.000 1.137 267 R CA 2.306 58.470 56.100 0.107 0.000 0.951 267 R CB -0.413 29.945 30.300 0.098 0.000 0.851 267 R HN 0.943 nan 8.270 nan 0.000 0.434 268 E N 0.274 120.587 120.200 0.189 0.000 2.058 268 E HA -0.228 4.122 4.350 0.000 0.000 0.194 268 E C 2.019 178.672 176.600 0.089 0.000 0.997 268 E CA 1.502 58.019 56.400 0.194 0.000 0.801 268 E CB -0.238 29.645 29.700 0.307 0.000 0.746 268 E HN 0.375 nan 8.360 nan 0.000 0.450 269 L N 1.108 122.186 121.223 -0.241 0.000 2.056 269 L HA -0.181 4.160 4.340 0.000 0.000 0.207 269 L C 2.582 179.344 176.870 -0.181 0.000 1.078 269 L CA 1.301 55.941 54.840 -0.334 0.000 0.749 269 L CB -0.211 41.346 42.059 -0.838 0.000 0.901 269 L HN 0.085 nan 8.230 nan 0.000 0.433 270 K N -0.553 119.746 120.400 -0.169 0.000 2.063 270 K HA -0.276 4.044 4.320 0.000 0.000 0.208 270 K C 2.130 178.753 176.600 0.038 0.000 1.048 270 K CA 1.829 58.085 56.287 -0.052 0.000 0.928 270 K CB -0.282 32.212 32.500 -0.010 0.000 0.713 270 K HN 0.172 nan 8.250 nan 0.000 0.442 271 F N 1.574 121.498 119.950 -0.043 0.000 2.102 271 F HA -0.215 4.312 4.527 0.000 0.000 0.298 271 F C 2.016 177.807 175.800 -0.016 0.000 1.105 271 F CA 1.046 59.046 58.000 -0.000 0.000 1.239 271 F CB -0.507 38.518 39.000 0.041 0.000 0.991 271 F HN -0.002 nan 8.300 nan 0.000 0.474 272 L N 0.401 121.650 121.223 0.044 0.000 2.010 272 L HA -0.293 4.048 4.340 0.000 0.000 0.219 272 L C 2.261 179.046 176.870 -0.140 0.000 1.077 272 L CA 2.112 56.920 54.840 -0.054 0.000 0.773 272 L CB -0.912 41.147 42.059 -0.000 0.000 0.892 272 L HN 0.230 nan 8.230 nan 0.000 0.436 273 L N -2.361 118.790 121.223 -0.120 0.000 2.093 273 L HA -0.190 4.150 4.340 0.000 0.000 0.208 273 L C 2.411 179.170 176.870 -0.184 0.000 1.085 273 L CA 0.748 55.511 54.840 -0.129 0.000 0.755 273 L CB -0.792 41.207 42.059 -0.101 0.000 0.904 273 L HN 0.116 nan 8.230 nan 0.000 0.435 274 V N 0.460 120.235 119.914 -0.233 0.000 2.255 274 V HA -0.311 3.809 4.120 0.000 0.000 0.247 274 V C 2.493 178.326 176.094 -0.435 0.000 1.051 274 V CA 1.887 63.992 62.300 -0.325 0.000 1.018 274 V CB -0.372 31.253 31.823 -0.330 0.000 0.641 274 V HN 0.339 nan 8.190 nan 0.000 0.445 275 L N -0.253 120.673 121.223 -0.495 0.000 2.042 275 L HA -0.195 4.145 4.340 0.000 0.000 0.210 275 L C 2.730 179.445 176.870 -0.257 0.000 1.076 275 L CA 1.668 56.260 54.840 -0.414 0.000 0.749 275 L CB -0.835 41.006 42.059 -0.364 0.000 0.893 275 L HN 0.387 nan 8.230 nan 0.000 0.432 276 A N 0.058 122.758 122.820 -0.201 0.000 1.883 276 A HA -0.245 4.075 4.320 0.000 0.000 0.217 276 A C 1.901 179.403 177.584 -0.137 0.000 1.186 276 A CA 2.148 54.103 52.037 -0.136 0.000 0.624 276 A CB -0.589 18.348 19.000 -0.104 0.000 0.822 276 A HN 0.374 nan 8.150 nan 0.000 0.444 277 D N -0.342 119.963 120.400 -0.160 0.000 2.117 277 D HA -0.049 4.592 4.640 0.000 0.000 0.197 277 D C 2.074 178.275 176.300 -0.165 0.000 0.987 277 D CA 1.386 55.299 54.000 -0.146 0.000 0.829 277 D CB -0.820 39.892 40.800 -0.148 0.000 0.961 277 D HN 0.427 nan 8.370 nan 0.000 0.460 278 G N 1.035 109.695 108.800 -0.233 0.000 2.446 278 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 278 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 278 G C 1.628 176.435 174.900 -0.155 0.000 1.168 278 G CA 0.218 45.170 45.100 -0.246 0.000 0.771 278 G HN 0.269 nan 8.290 nan 0.000 0.551 279 L N -0.065 121.076 121.223 -0.137 0.000 2.187 279 L HA -0.033 4.307 4.340 0.000 0.000 0.213 279 L C 2.941 179.771 176.870 -0.067 0.000 1.100 279 L CA 1.287 56.076 54.840 -0.085 0.000 0.765 279 L CB -0.168 41.845 42.059 -0.076 0.000 0.904 279 L HN 0.276 nan 8.230 nan 0.000 0.437 280 R N -0.973 119.480 120.500 -0.077 0.000 2.100 280 R HA -0.096 4.244 4.340 0.000 0.000 0.220 280 R C 2.036 178.303 176.300 -0.055 0.000 1.091 280 R CA 1.698 57.762 56.100 -0.060 0.000 0.986 280 R CB 0.106 30.369 30.300 -0.062 0.000 0.888 280 R HN 0.437 nan 8.270 nan 0.000 0.444 281 T N -4.745 109.768 114.554 -0.068 0.000 2.990 281 T HA 0.241 4.591 4.350 0.000 0.000 0.250 281 T C 1.245 175.912 174.700 -0.055 0.000 1.041 281 T CA 0.464 62.528 62.100 -0.059 0.000 1.010 281 T CB 0.984 69.810 68.868 -0.069 0.000 1.003 281 T HN 0.339 nan 8.240 nan 0.000 0.499 282 G N 0.994 109.756 108.800 -0.064 0.000 2.159 282 G HA2 -0.204 3.756 3.960 0.000 0.000 0.256 282 G HA3 -0.204 3.756 3.960 0.000 0.000 0.256 282 G C 0.016 174.878 174.900 -0.063 0.000 0.977 282 G CA 0.052 45.121 45.100 -0.051 0.000 0.652 282 G HN 0.903 nan 8.290 nan 0.000 0.531 283 V N 1.596 121.451 119.914 -0.099 0.000 2.325 283 V HA 0.540 4.661 4.120 0.000 0.000 0.280 283 V C 0.175 176.138 176.094 -0.218 0.000 1.016 283 V CA -0.221 62.009 62.300 -0.116 0.000 0.818 283 V CB 1.472 33.245 31.823 -0.084 0.000 1.019 283 V HN 0.289 nan 8.190 nan 0.000 0.434 284 T N 3.908 118.260 114.554 -0.337 0.000 2.733 284 T HA 0.301 4.652 4.350 0.000 0.000 0.294 284 T C 0.255 174.542 174.700 -0.687 0.000 0.956 284 T CA -0.491 61.201 62.100 -0.680 0.000 0.987 284 T CB 0.931 69.061 68.868 -1.230 0.000 0.920 284 T HN 0.584 nan 8.240 nan 0.000 0.470 285 E N 3.206 123.126 120.200 -0.467 0.000 2.110 285 E HA 0.040 4.390 4.350 0.000 0.000 0.300 285 E C -0.318 176.180 176.600 -0.171 0.000 1.278 285 E CA -0.296 55.958 56.400 -0.244 0.000 1.365 285 E CB 0.073 29.690 29.700 -0.138 0.000 1.283 285 E HN 0.664 nan 8.360 nan 0.000 0.490 286 W N 1.491 122.802 121.300 0.018 0.000 2.477 286 W HA -0.116 4.544 4.660 0.000 0.000 0.339 286 W C 0.853 177.425 176.519 0.089 0.000 1.195 286 W CA -0.205 57.184 57.345 0.072 0.000 1.324 286 W CB 0.153 29.660 29.460 0.077 0.000 1.170 286 W HN 0.242 nan 8.180 nan 0.000 0.570 287 L N 2.236 123.705 121.223 0.410 0.000 2.399 287 L HA 0.244 4.584 4.340 0.000 0.000 0.265 287 L C 0.604 177.592 176.870 0.198 0.000 1.089 287 L CA -1.118 53.875 54.840 0.255 0.000 0.802 287 L CB 0.367 42.576 42.059 0.250 0.000 1.180 287 L HN 0.395 nan 8.230 nan 0.000 0.454 288 E N 2.331 122.607 120.200 0.126 0.000 2.452 288 E HA 0.062 4.412 4.350 0.000 0.000 0.261 288 E C -2.102 174.534 176.600 0.059 0.000 0.987 288 E CA -1.315 55.134 56.400 0.082 0.000 0.926 288 E CB 0.135 29.872 29.700 0.061 0.000 0.934 288 E HN 0.321 nan 8.360 nan 0.000 0.452 289 P HA 0.023 nan 4.420 nan 0.000 0.274 289 P C -0.116 177.177 177.300 -0.011 0.000 1.237 289 P CA -0.286 62.810 63.100 -0.006 0.000 0.793 289 P CB 0.833 32.519 31.700 -0.023 0.000 0.977 290 L N -0.383 120.821 121.223 -0.031 0.000 2.556 290 L HA 0.285 4.626 4.340 0.000 0.000 0.226 290 L C 0.945 177.798 176.870 -0.028 0.000 1.089 290 L CA 1.019 55.844 54.840 -0.025 0.000 0.864 290 L CB -0.982 41.056 42.059 -0.034 0.000 1.067 290 L HN 0.403 nan 8.230 nan 0.000 0.477 291 E N -1.560 118.617 120.200 -0.038 0.000 2.191 291 E HA 0.564 4.914 4.350 0.000 0.000 0.274 291 E C 0.691 177.274 176.600 -0.029 0.000 0.948 291 E CA 0.327 56.704 56.400 -0.038 0.000 0.802 291 E CB 1.792 31.460 29.700 -0.052 0.000 1.137 291 E HN 0.062 nan 8.360 nan 0.000 0.397 292 A N 3.717 126.523 122.820 -0.023 0.000 1.930 292 A HA 0.033 4.354 4.320 0.000 0.000 0.215 292 A C 0.656 178.228 177.584 -0.020 0.000 1.176 292 A CA 0.782 52.808 52.037 -0.018 0.000 0.632 292 A CB -0.139 18.853 19.000 -0.013 0.000 0.819 292 A HN 0.462 nan 8.150 nan 0.000 0.445 293 K N 1.486 121.872 120.400 -0.022 0.000 2.436 293 K HA 0.222 4.543 4.320 0.000 0.000 0.275 293 K C 0.638 177.220 176.600 -0.030 0.000 0.999 293 K CA 0.459 56.733 56.287 -0.022 0.000 0.980 293 K CB 0.568 33.057 32.500 -0.019 0.000 0.919 293 K HN 0.483 nan 8.250 nan 0.000 0.484 294 S N 1.982 117.665 115.700 -0.029 0.000 2.614 294 S HA 0.296 4.766 4.470 0.000 0.000 0.265 294 S C 1.384 175.959 174.600 -0.042 0.000 1.303 294 S CA -0.244 57.932 58.200 -0.039 0.000 1.000 294 S CB 1.455 64.633 63.200 -0.036 0.000 0.935 294 S HN 0.616 nan 8.310 nan 0.000 0.551 295 A N 1.587 124.374 122.820 -0.055 0.000 1.881 295 A HA -0.125 4.195 4.320 0.000 0.000 0.219 295 A C 2.241 179.808 177.584 -0.027 0.000 1.215 295 A CA 2.366 54.372 52.037 -0.051 0.000 0.648 295 A CB -1.721 17.241 19.000 -0.064 0.000 0.832 295 A HN 0.940 nan 8.150 nan 0.000 0.455 296 V N -0.216 119.684 119.914 -0.023 0.000 2.332 296 V HA -0.295 3.825 4.120 0.000 0.000 0.248 296 V C 2.438 178.535 176.094 0.005 0.000 1.055 296 V CA 2.463 64.760 62.300 -0.006 0.000 1.038 296 V CB -0.939 30.878 31.823 -0.010 0.000 0.651 296 V HN 0.674 nan 8.190 nan 0.000 0.450 297 E N 0.043 120.242 120.200 -0.002 0.000 2.031 297 E HA -0.205 4.145 4.350 0.000 0.000 0.193 297 E C 2.255 178.866 176.600 0.017 0.000 0.994 297 E CA 1.390 57.793 56.400 0.005 0.000 0.800 297 E CB -0.290 29.409 29.700 -0.003 0.000 0.752 297 E HN 0.469 nan 8.360 nan 0.000 0.447 298 L N 0.585 121.811 121.223 0.005 0.000 2.089 298 L HA -0.245 4.096 4.340 0.000 0.000 0.213 298 L C 2.433 179.335 176.870 0.053 0.000 1.079 298 L CA 0.900 55.744 54.840 0.006 0.000 0.758 298 L CB -0.409 41.628 42.059 -0.036 0.000 0.891 298 L HN 0.087 nan 8.230 nan 0.000 0.433 299 V N -1.058 118.891 119.914 0.059 0.000 2.346 299 V HA -0.253 3.867 4.120 0.000 0.000 0.244 299 V C 2.355 178.531 176.094 0.138 0.000 1.037 299 V CA 1.583 63.957 62.300 0.124 0.000 1.029 299 V CB -0.339 31.536 31.823 0.086 0.000 0.663 299 V HN 0.399 nan 8.190 nan 0.000 0.454 300 Q N 0.825 120.671 119.800 0.076 0.000 2.061 300 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 300 Q C 2.198 178.236 176.000 0.063 0.000 0.984 300 Q CA 2.513 58.348 55.803 0.053 0.000 0.846 300 Q CB -0.462 28.294 28.738 0.029 0.000 0.902 300 Q HN 0.738 nan 8.270 nan 0.000 0.421 301 E N -1.310 118.935 120.200 0.076 0.000 2.085 301 E HA -0.211 4.139 4.350 0.000 0.000 0.194 301 E C 1.726 178.412 176.600 0.144 0.000 0.994 301 E CA 1.124 57.574 56.400 0.082 0.000 0.801 301 E CB -0.381 29.360 29.700 0.067 0.000 0.743 301 E HN 0.437 nan 8.360 nan 0.000 0.453 302 F N 1.524 121.469 119.950 -0.008 0.000 2.095 302 F HA -0.165 4.363 4.527 0.000 0.000 0.298 302 F C 1.935 177.733 175.800 -0.004 0.000 1.104 302 F CA 1.395 59.392 58.000 -0.006 0.000 1.232 302 F CB -0.473 38.524 39.000 -0.005 0.000 0.987 302 F HN 0.036 nan 8.300 nan 0.000 0.475 303 L N -0.169 121.039 121.223 -0.025 0.000 2.056 303 L HA -0.258 4.082 4.340 0.000 0.000 0.207 303 L C 2.295 179.100 176.870 -0.108 0.000 1.078 303 L CA 1.201 55.957 54.840 -0.140 0.000 0.749 303 L CB -0.890 41.138 42.059 -0.051 0.000 0.901 303 L HN 0.123 nan 8.230 nan 0.000 0.433 304 N N 0.308 118.984 118.700 -0.040 0.000 2.061 304 N HA -0.208 4.532 4.740 0.000 0.000 0.193 304 N C 1.451 176.936 175.510 -0.043 0.000 1.030 304 N CA 1.627 54.659 53.050 -0.029 0.000 0.856 304 N CB -0.498 37.988 38.487 -0.002 0.000 1.023 304 N HN 0.278 nan 8.380 nan 0.000 0.424 305 D N 0.404 120.781 120.400 -0.038 0.000 2.178 305 D HA -0.058 4.582 4.640 0.000 0.000 0.201 305 D C 1.827 178.076 176.300 -0.084 0.000 0.980 305 D CA 0.496 54.475 54.000 -0.036 0.000 0.842 305 D CB -0.162 40.648 40.800 0.015 0.000 0.948 305 D HN 0.280 nan 8.370 nan 0.000 0.472 306 L N -0.208 120.915 121.223 -0.166 0.000 2.492 306 L HA 0.044 4.385 4.340 0.000 0.000 0.223 306 L C 1.781 178.579 176.870 -0.119 0.000 1.132 306 L CA 0.344 55.073 54.840 -0.185 0.000 0.850 306 L CB -0.146 41.714 42.059 -0.331 0.000 0.966 306 L HN -0.007 nan 8.230 nan 0.000 0.454 307 N N 0.914 119.558 118.700 -0.093 0.000 2.305 307 N HA -0.064 4.676 4.740 0.000 0.000 0.179 307 N C 1.235 176.718 175.510 -0.044 0.000 1.019 307 N CA 0.630 53.643 53.050 -0.063 0.000 0.869 307 N CB 0.149 38.605 38.487 -0.052 0.000 1.000 307 N HN 0.087 nan 8.380 nan 0.000 0.431 308 K N 1.267 121.644 120.400 -0.039 0.000 1.948 308 K HA 0.170 4.490 4.320 0.000 0.000 0.231 308 K C 0.163 176.747 176.600 -0.028 0.000 1.136 308 K CA 0.299 56.570 56.287 -0.027 0.000 1.185 308 K CB -1.919 30.569 32.500 -0.020 0.000 1.090 308 K HN 0.352 nan 8.250 nan 0.000 0.302 309 L N 0.000 121.207 121.223 -0.027 0.000 2.949 309 L HA 0.000 4.340 4.340 0.000 0.000 0.249 309 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 309 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502