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 1gwl_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVRATYTVIF KNASGLPNGY DNWGWGCTLS YYGGAMIINP QEGKYGAVSL DATA SEQUENCE KRNSGSFRGG SLRFDMKNEG KVKILVENSE ADEKFEVETI SPSDEYVTYI DATA SEQUENCE LDVDFDLPFD RIDFQDAPGN GDRIWIKNLV HSTGSADDFV D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 0.000 0.000 1.280 2 N CA 0.000 53.051 53.050 0.001 0.000 0.885 2 N CB 0.000 38.487 38.487 0.001 0.000 1.341 3 V N -1.258 118.658 119.914 0.002 0.000 3.645 3 V HA 0.289 4.502 4.120 0.154 0.000 0.275 3 V C 1.059 177.151 176.094 -0.004 0.000 1.356 3 V CA 0.152 62.453 62.300 0.002 0.000 1.051 3 V CB -0.334 31.495 31.823 0.009 0.000 0.828 3 V HN 0.680 nan 8.190 nan 0.000 0.441 4 R N 1.746 122.245 120.500 -0.002 0.000 2.537 4 R HA 0.441 4.874 4.340 0.154 0.000 0.280 4 R C -0.107 176.169 176.300 -0.040 0.000 1.058 4 R CA 0.592 56.693 56.100 0.002 0.000 1.057 4 R CB 0.933 31.242 30.300 0.015 0.000 0.973 4 R HN 0.376 nan 8.270 nan 0.000 0.438 5 A N 2.865 125.632 122.820 -0.089 0.000 2.288 5 A HA 0.480 4.892 4.320 0.154 0.000 0.328 5 A C -0.615 176.826 177.584 -0.239 0.000 1.123 5 A CA -0.520 51.364 52.037 -0.256 0.000 0.861 5 A CB 1.318 19.978 19.000 -0.567 0.000 1.272 5 A HN 0.673 nan 8.150 nan 0.000 0.490 6 T N 1.469 115.872 114.554 -0.252 0.000 2.749 6 T HA 0.478 4.920 4.350 0.154 0.000 0.287 6 T C -1.327 173.221 174.700 -0.253 0.000 0.970 6 T CA 0.492 62.517 62.100 -0.125 0.000 0.980 6 T CB -0.196 68.665 68.868 -0.012 0.000 0.924 6 T HN 0.339 nan 8.240 nan 0.000 0.456 7 Y N 1.862 122.152 120.300 -0.017 0.000 2.353 7 Y HA 0.355 4.964 4.550 0.099 0.000 0.340 7 Y C 1.031 176.979 175.900 0.080 0.000 0.972 7 Y CA -0.815 57.272 58.100 -0.021 0.000 1.157 7 Y CB 1.066 39.457 38.460 -0.115 0.000 1.157 7 Y HN 0.460 nan 8.280 nan 0.000 0.495 8 T N 4.130 118.848 114.554 0.274 0.000 2.753 8 T HA 0.321 4.763 4.350 0.154 0.000 0.297 8 T C -0.272 174.576 174.700 0.248 0.000 0.981 8 T CA -0.621 61.654 62.100 0.293 0.000 0.956 8 T CB 0.354 69.491 68.868 0.448 0.000 0.936 8 T HN 0.264 nan 8.240 nan 0.000 0.463 9 V N 6.043 126.074 119.914 0.194 0.000 2.405 9 V HA 0.199 4.412 4.120 0.154 0.000 0.264 9 V C 1.246 177.418 176.094 0.130 0.000 1.048 9 V CA 0.005 62.388 62.300 0.138 0.000 0.966 9 V CB 0.084 31.971 31.823 0.107 0.000 1.015 9 V HN 0.881 nan 8.190 nan 0.000 0.477 10 I N 4.751 125.359 120.570 0.064 0.000 2.429 10 I HA 0.164 4.427 4.170 0.154 0.000 0.247 10 I C 0.499 176.691 176.117 0.125 0.000 1.099 10 I CA 1.150 62.465 61.300 0.025 0.000 1.422 10 I CB 0.165 38.121 38.000 -0.074 0.000 1.112 10 I HN 0.672 nan 8.210 nan 0.000 0.430 11 F N -1.512 118.447 119.950 0.015 0.000 2.665 11 F HA 0.488 5.109 4.527 0.156 0.000 0.308 11 F C -0.037 175.789 175.800 0.043 0.000 1.112 11 F CA -1.133 56.878 58.000 0.019 0.000 0.972 11 F CB 1.373 40.373 39.000 -0.000 0.000 1.295 11 F HN -0.328 nan 8.300 nan 0.000 0.440 12 K N 1.284 121.832 120.400 0.247 0.000 2.312 12 K HA 0.363 4.775 4.320 0.154 0.000 0.230 12 K C -0.486 176.248 176.600 0.222 0.000 1.048 12 K CA -0.006 56.368 56.287 0.145 0.000 0.938 12 K CB 0.049 32.602 32.500 0.088 0.000 1.139 12 K HN 0.813 nan 8.250 nan 0.000 0.461 13 N N 1.068 119.867 118.700 0.164 0.000 2.558 13 N HA 0.255 5.087 4.740 0.154 0.000 0.233 13 N C -1.443 174.132 175.510 0.108 0.000 1.038 13 N CA -0.435 52.697 53.050 0.137 0.000 0.934 13 N CB 1.688 40.214 38.487 0.066 0.000 1.175 13 N HN 0.352 nan 8.380 nan 0.000 0.512 14 A N 1.446 124.337 122.820 0.118 0.000 2.454 14 A HA 0.233 4.646 4.320 0.154 0.000 0.260 14 A C 0.825 178.307 177.584 -0.169 0.000 1.106 14 A CA -0.073 51.899 52.037 -0.108 0.000 0.780 14 A CB 0.448 19.241 19.000 -0.345 0.000 1.044 14 A HN 0.573 nan 8.150 nan 0.000 0.498 15 S N 0.893 116.360 115.700 -0.389 0.000 2.629 15 S HA 0.504 5.066 4.470 0.154 0.000 0.236 15 S C 0.537 174.484 174.600 -1.088 0.000 1.010 15 S CA 0.437 58.305 58.200 -0.553 0.000 0.981 15 S CB 0.099 63.150 63.200 -0.249 0.000 0.919 15 S HN 1.505 nan 8.310 nan 0.000 0.514 16 G N 0.421 108.426 108.800 -1.325 0.000 2.430 16 G HA2 0.420 4.473 3.960 0.154 0.000 0.300 16 G HA3 0.420 4.473 3.960 0.154 0.000 0.300 16 G C -1.700 172.913 174.900 -0.479 0.000 1.330 16 G CA -0.957 43.579 45.100 -0.940 0.000 0.813 16 G HN 0.173 nan 8.290 nan 0.000 0.487 17 L N 1.432 122.566 121.223 -0.148 0.000 2.452 17 L HA 0.329 4.761 4.340 0.154 0.000 0.267 17 L C -1.590 175.264 176.870 -0.026 0.000 1.188 17 L CA -1.324 53.499 54.840 -0.029 0.000 0.821 17 L CB 0.524 42.630 42.059 0.077 0.000 1.102 17 L HN 0.278 nan 8.230 nan 0.000 0.470 18 P HA 0.009 nan 4.420 nan 0.000 0.267 18 P C -0.758 176.650 177.300 0.180 0.000 1.200 18 P CA -0.290 62.854 63.100 0.074 0.000 0.772 18 P CB 0.286 31.969 31.700 -0.029 0.000 0.855 19 N N 1.525 120.325 118.700 0.166 0.000 2.412 19 N HA 0.215 5.047 4.740 0.154 0.000 0.254 19 N C 1.261 176.929 175.510 0.264 0.000 1.232 19 N CA 1.649 54.798 53.050 0.165 0.000 0.880 19 N CB -0.268 38.288 38.487 0.114 0.000 1.076 19 N HN 0.713 nan 8.380 nan 0.000 0.458 20 G N 1.317 110.219 108.800 0.169 0.000 2.153 20 G HA2 -0.272 3.780 3.960 0.154 0.000 0.252 20 G HA3 -0.272 3.780 3.960 0.154 0.000 0.252 20 G C -0.712 174.164 174.900 -0.040 0.000 0.994 20 G CA 0.474 45.613 45.100 0.064 0.000 0.698 20 G HN 0.577 nan 8.290 nan 0.000 0.521 21 Y N 0.141 120.470 120.300 0.049 0.000 2.446 21 Y HA 0.631 5.262 4.550 0.134 0.000 0.345 21 Y C 0.086 176.022 175.900 0.060 0.000 0.984 21 Y CA -1.199 56.931 58.100 0.050 0.000 1.058 21 Y CB 1.849 40.366 38.460 0.095 0.000 1.220 21 Y HN 0.047 nan 8.280 nan 0.000 0.455 22 D N 0.511 121.013 120.400 0.170 0.000 2.326 22 D HA 0.194 4.926 4.640 0.154 0.000 0.248 22 D C -0.908 175.539 176.300 0.245 0.000 1.001 22 D CA -0.652 53.471 54.000 0.205 0.000 0.961 22 D CB 1.112 42.061 40.800 0.248 0.000 1.183 22 D HN 0.381 nan 8.370 nan 0.000 0.502 23 N N 0.864 119.739 118.700 0.291 0.000 2.457 23 N HA 0.137 4.969 4.740 0.154 0.000 0.250 23 N C -0.724 175.063 175.510 0.461 0.000 0.982 23 N CA -0.494 52.733 53.050 0.295 0.000 0.941 23 N CB 0.399 39.000 38.487 0.190 0.000 1.120 23 N HN 0.310 nan 8.380 nan 0.000 0.505 24 W N 2.633 124.029 121.300 0.160 0.000 3.305 24 W HA 0.460 5.218 4.660 0.163 0.000 0.392 24 W C 1.179 177.864 176.519 0.275 0.000 1.121 24 W CA -0.970 56.491 57.345 0.192 0.000 1.909 24 W CB -0.409 29.169 29.460 0.197 0.000 1.065 24 W HN 0.491 nan 8.180 nan 0.000 0.714 25 G N 0.567 109.578 108.800 0.352 0.000 2.667 25 G HA2 0.302 4.354 3.960 0.154 0.000 0.250 25 G HA3 0.302 4.354 3.960 0.154 0.000 0.250 25 G C -1.122 173.944 174.900 0.278 0.000 1.212 25 G CA -0.284 44.914 45.100 0.164 0.000 0.874 25 G HN 0.251 nan 8.290 nan 0.000 0.561 26 W N -2.881 118.459 121.300 0.068 0.000 3.107 26 W HA 0.550 5.302 4.660 0.153 0.000 0.331 26 W C 0.551 177.086 176.519 0.028 0.000 1.204 26 W CA -1.175 56.195 57.345 0.041 0.000 1.184 26 W CB 0.975 30.461 29.460 0.044 0.000 1.421 26 W HN 1.538 nan 8.180 nan 0.000 0.544 27 G N 0.492 109.386 108.800 0.156 0.000 2.203 27 G HA2 -0.166 3.886 3.960 0.154 0.000 0.263 27 G HA3 -0.166 3.886 3.960 0.154 0.000 0.263 27 G C -0.111 174.755 174.900 -0.058 0.000 1.012 27 G CA 0.490 45.631 45.100 0.069 0.000 0.749 27 G HN 1.311 nan 8.290 nan 0.000 0.512 28 C N -2.045 117.203 119.300 -0.087 0.000 3.318 28 C HA 0.839 5.391 4.460 0.154 0.000 0.322 28 C C 0.062 174.993 174.990 -0.099 0.000 1.398 28 C CA -0.719 58.226 59.018 -0.122 0.000 1.339 28 C CB 1.574 29.203 27.740 -0.186 0.000 1.668 28 C HN 0.441 nan 8.230 nan 0.000 0.462 29 T N 1.592 116.074 114.554 -0.119 0.000 2.794 29 T HA 0.618 5.060 4.350 0.154 0.000 0.280 29 T C -0.780 173.818 174.700 -0.170 0.000 0.987 29 T CA -0.135 61.896 62.100 -0.114 0.000 0.993 29 T CB 0.941 69.749 68.868 -0.100 0.000 0.939 29 T HN 0.452 nan 8.240 nan 0.000 0.449 30 L N 3.905 125.026 121.223 -0.171 0.000 2.295 30 L HA 0.671 5.103 4.340 0.154 0.000 0.285 30 L C 0.317 176.996 176.870 -0.318 0.000 1.035 30 L CA 0.309 54.983 54.840 -0.276 0.000 0.806 30 L CB 1.269 43.189 42.059 -0.231 0.000 1.214 30 L HN 0.872 nan 8.230 nan 0.000 0.426 31 S N 1.982 117.390 115.700 -0.487 0.000 2.794 31 S HA 0.771 5.333 4.470 0.154 0.000 0.299 31 S C -1.331 172.810 174.600 -0.765 0.000 1.179 31 S CA -0.753 57.191 58.200 -0.426 0.000 0.838 31 S CB 1.417 64.519 63.200 -0.163 0.000 1.206 31 S HN 0.281 nan 8.310 nan 0.000 0.523 32 Y N -0.822 119.471 120.300 -0.011 0.000 2.553 32 Y HA 0.751 5.392 4.550 0.153 0.000 0.347 32 Y C -1.270 174.712 175.900 0.137 0.000 1.019 32 Y CA -0.869 57.245 58.100 0.023 0.000 1.032 32 Y CB 1.943 40.384 38.460 -0.033 0.000 1.284 32 Y HN 0.862 nan 8.280 nan 0.000 0.466 33 Y N 0.115 120.527 120.300 0.186 0.000 2.348 33 Y HA 0.484 5.126 4.550 0.153 0.000 0.321 33 Y C 0.357 176.355 175.900 0.164 0.000 1.163 33 Y CA -0.610 57.587 58.100 0.161 0.000 1.070 33 Y CB 1.863 40.422 38.460 0.165 0.000 1.250 33 Y HN 0.817 nan 8.280 nan 0.000 0.425 34 G N 3.045 111.796 108.800 -0.082 0.000 2.258 34 G HA2 0.038 4.091 3.960 0.154 0.000 0.274 34 G HA3 0.038 4.091 3.960 0.154 0.000 0.274 34 G C 1.068 176.033 174.900 0.108 0.000 1.021 34 G CA 1.268 46.383 45.100 0.025 0.000 0.798 34 G HN 2.204 nan 8.290 nan 0.000 0.507 35 G N -2.635 106.232 108.800 0.112 0.000 2.179 35 G HA2 0.265 4.317 3.960 0.154 0.000 0.220 35 G HA3 0.265 4.317 3.960 0.154 0.000 0.220 35 G C 0.554 175.571 174.900 0.196 0.000 0.990 35 G CA 1.048 46.221 45.100 0.122 0.000 0.646 35 G HN 2.256 nan 8.290 nan 0.000 0.517 36 A N 0.476 123.455 122.820 0.265 0.000 2.305 36 A HA 0.826 5.238 4.320 0.154 0.000 0.322 36 A C 0.256 177.982 177.584 0.237 0.000 1.187 36 A CA 0.061 52.287 52.037 0.316 0.000 0.825 36 A CB 0.893 20.186 19.000 0.487 0.000 1.164 36 A HN 1.003 nan 8.150 nan 0.000 0.498 37 M N 3.483 123.152 119.600 0.115 0.000 2.146 37 M HA 0.452 5.024 4.480 0.154 0.000 0.352 37 M C -1.425 174.733 176.300 -0.237 0.000 1.343 37 M CA 0.113 55.302 55.300 -0.184 0.000 1.115 37 M CB -0.133 32.300 32.600 -0.279 0.000 1.657 37 M HN 0.570 nan 8.290 nan 0.000 0.471 38 I N 6.914 127.227 120.570 -0.427 0.000 2.382 38 I HA 0.351 4.613 4.170 0.154 0.000 0.286 38 I C -0.705 175.117 176.117 -0.492 0.000 1.002 38 I CA -0.567 60.426 61.300 -0.512 0.000 1.135 38 I CB 1.466 39.148 38.000 -0.531 0.000 1.288 38 I HN 0.657 nan 8.210 nan 0.000 0.448 39 I N 6.456 126.749 120.570 -0.461 0.000 2.315 39 I HA 0.245 4.507 4.170 0.154 0.000 0.291 39 I C -0.140 175.758 176.117 -0.365 0.000 1.006 39 I CA -0.334 60.751 61.300 -0.358 0.000 1.265 39 I CB 0.567 38.399 38.000 -0.280 0.000 1.387 39 I HN 0.554 nan 8.210 nan 0.000 0.475 40 N N 8.576 127.100 118.700 -0.294 0.000 2.706 40 N HA 0.320 5.153 4.740 0.154 0.000 0.240 40 N C -2.712 172.687 175.510 -0.185 0.000 1.039 40 N CA -1.352 51.548 53.050 -0.249 0.000 0.888 40 N CB 1.393 39.748 38.487 -0.220 0.000 1.128 40 N HN 0.266 nan 8.380 nan 0.000 0.512 41 P HA 0.119 nan 4.420 nan 0.000 0.282 41 P C -0.551 176.679 177.300 -0.116 0.000 1.249 41 P CA -0.335 62.678 63.100 -0.145 0.000 0.806 41 P CB 1.262 32.875 31.700 -0.144 0.000 0.984 42 Q N 1.286 121.029 119.800 -0.095 0.000 2.288 42 Q HA 0.087 4.519 4.340 0.154 0.000 0.254 42 Q C 0.076 176.014 176.000 -0.103 0.000 0.932 42 Q CA -0.437 55.318 55.803 -0.081 0.000 0.902 42 Q CB 0.531 29.237 28.738 -0.053 0.000 1.203 42 Q HN 0.402 nan 8.270 nan 0.000 0.415 43 E N 2.256 122.395 120.200 -0.102 0.000 2.529 43 E HA -0.005 4.437 4.350 0.154 0.000 0.259 43 E C 0.486 176.997 176.600 -0.148 0.000 0.966 43 E CA 1.158 57.481 56.400 -0.128 0.000 0.937 43 E CB -0.002 29.643 29.700 -0.092 0.000 0.923 43 E HN 0.901 nan 8.360 nan 0.000 0.468 44 G N 4.516 113.164 108.800 -0.253 0.000 2.225 44 G HA2 -0.271 3.781 3.960 0.154 0.000 0.254 44 G HA3 -0.271 3.781 3.960 0.154 0.000 0.254 44 G C 0.897 175.656 174.900 -0.236 0.000 0.988 44 G CA 0.414 45.361 45.100 -0.255 0.000 0.625 44 G HN 0.557 nan 8.290 nan 0.000 0.527 45 K N -0.233 120.060 120.400 -0.179 0.000 2.361 45 K HA 0.252 4.664 4.320 0.154 0.000 0.194 45 K C 0.657 177.371 176.600 0.189 0.000 1.032 45 K CA 0.145 56.453 56.287 0.036 0.000 1.048 45 K CB 0.228 32.770 32.500 0.069 0.000 0.842 45 K HN 0.673 nan 8.250 nan 0.000 0.526 46 Y N 0.363 120.726 120.300 0.106 0.000 3.108 46 Y HA -0.236 4.406 4.550 0.153 0.000 0.208 46 Y C 0.958 176.945 175.900 0.146 0.000 1.245 46 Y CA 0.466 58.643 58.100 0.129 0.000 1.171 46 Y CB -2.406 36.154 38.460 0.166 0.000 1.331 46 Y HN 0.086 nan 8.280 nan 0.000 0.534 47 G N 0.021 108.842 108.800 0.035 0.000 2.594 47 G HA2 0.611 4.663 3.960 0.154 0.000 0.243 47 G HA3 0.611 4.663 3.960 0.154 0.000 0.243 47 G C -0.143 174.491 174.900 -0.444 0.000 1.229 47 G CA 0.128 45.085 45.100 -0.239 0.000 0.843 47 G HN 1.046 nan 8.290 nan 0.000 0.578 48 A N 0.168 122.450 122.820 -0.895 0.000 2.594 48 A HA 0.615 5.027 4.320 0.154 0.000 0.295 48 A C -0.779 176.422 177.584 -0.639 0.000 1.071 48 A CA -0.490 51.074 52.037 -0.788 0.000 0.685 48 A CB 1.689 20.012 19.000 -1.129 0.000 1.285 48 A HN 1.586 nan 8.150 nan 0.000 0.405 49 V N 1.042 120.777 119.914 -0.300 0.000 2.607 49 V HA 0.688 4.901 4.120 0.154 0.000 0.289 49 V C 0.227 176.302 176.094 -0.032 0.000 1.053 49 V CA 0.453 62.677 62.300 -0.126 0.000 0.996 49 V CB 1.629 33.431 31.823 -0.035 0.000 0.995 49 V HN 1.237 nan 8.190 nan 0.000 0.476 50 S N 6.870 122.623 115.700 0.089 0.000 2.664 50 S HA 0.508 5.070 4.470 0.154 0.000 0.262 50 S C -0.843 173.898 174.600 0.236 0.000 1.229 50 S CA -0.692 57.634 58.200 0.210 0.000 1.151 50 S CB 0.284 63.714 63.200 0.382 0.000 1.054 50 S HN 0.664 nan 8.310 nan 0.000 0.483 51 L N 4.183 125.553 121.223 0.244 0.000 2.369 51 L HA 0.426 4.859 4.340 0.154 0.000 0.279 51 L C 0.187 177.221 176.870 0.274 0.000 1.108 51 L CA -0.463 54.553 54.840 0.293 0.000 0.852 51 L CB 0.315 42.570 42.059 0.327 0.000 1.169 51 L HN 0.423 nan 8.230 nan 0.000 0.452 52 K N 4.737 125.206 120.400 0.114 0.000 2.316 52 K HA 0.246 4.658 4.320 0.154 0.000 0.267 52 K C -0.242 176.200 176.600 -0.262 0.000 1.025 52 K CA -0.483 55.668 56.287 -0.227 0.000 0.896 52 K CB 0.804 32.781 32.500 -0.870 0.000 1.124 52 K HN 0.369 nan 8.250 nan 0.000 0.451 53 R N 4.063 124.332 120.500 -0.386 0.000 2.351 53 R HA 0.062 4.495 4.340 0.154 0.000 0.318 53 R C -0.024 175.978 176.300 -0.497 0.000 1.055 53 R CA 0.446 56.083 56.100 -0.773 0.000 0.968 53 R CB 0.164 30.101 30.300 -0.606 0.000 0.974 53 R HN 0.885 nan 8.270 nan 0.000 0.439 54 N N 0.661 119.100 118.700 -0.435 0.000 2.188 54 N HA -0.090 4.742 4.740 0.154 0.000 0.184 54 N C -0.282 175.104 175.510 -0.207 0.000 1.018 54 N CA 0.698 53.602 53.050 -0.244 0.000 0.858 54 N CB 0.201 38.601 38.487 -0.145 0.000 0.989 54 N HN 0.284 nan 8.380 nan 0.000 0.426 55 S N -0.600 114.956 115.700 -0.241 0.000 2.561 55 S HA 0.610 5.172 4.470 0.154 0.000 0.303 55 S C -0.042 174.406 174.600 -0.253 0.000 1.110 55 S CA -0.267 57.816 58.200 -0.195 0.000 1.034 55 S CB 1.489 64.602 63.200 -0.145 0.000 1.010 55 S HN 0.549 nan 8.310 nan 0.000 0.482 56 G N 2.607 111.268 108.800 -0.232 0.000 2.757 56 G HA2 0.006 4.059 3.960 0.154 0.000 0.638 56 G HA3 0.006 4.059 3.960 0.154 0.000 0.638 56 G C -0.665 174.014 174.900 -0.368 0.000 1.344 56 G CA -0.489 44.443 45.100 -0.280 0.000 0.855 56 G HN 0.898 nan 8.290 nan 0.000 0.537 57 S N -0.934 114.509 115.700 -0.428 0.000 2.556 57 S HA 0.766 5.328 4.470 0.154 0.000 0.271 57 S C -0.874 173.326 174.600 -0.667 0.000 1.135 57 S CA -0.595 57.309 58.200 -0.493 0.000 0.858 57 S CB 1.336 64.370 63.200 -0.277 0.000 1.114 57 S HN 0.701 nan 8.310 nan 0.000 0.468 58 F N 1.734 121.289 119.950 -0.658 0.000 2.377 58 F HA 0.577 5.167 4.527 0.105 0.000 0.328 58 F C 0.981 176.360 175.800 -0.701 0.000 1.094 58 F CA -0.502 56.964 58.000 -0.890 0.000 1.093 58 F CB 0.791 38.787 39.000 -1.673 0.000 1.214 58 F HN 0.214 nan 8.300 nan 0.000 0.518 59 R N 0.864 121.291 120.500 -0.121 0.000 2.476 59 R HA 0.507 4.939 4.340 0.154 0.000 0.305 59 R C 0.458 176.907 176.300 0.249 0.000 0.965 59 R CA -0.279 55.851 56.100 0.050 0.000 0.867 59 R CB 1.557 31.863 30.300 0.011 0.000 1.176 59 R HN 0.890 nan 8.270 nan 0.000 0.447 60 G N 2.316 111.336 108.800 0.367 0.000 2.614 60 G HA2 -0.185 3.868 3.960 0.154 0.000 0.303 60 G HA3 -0.185 3.868 3.960 0.154 0.000 0.303 60 G C 0.602 175.759 174.900 0.429 0.000 1.270 60 G CA 0.270 45.567 45.100 0.329 0.000 0.988 60 G HN 1.196 nan 8.290 nan 0.000 0.551 61 G N -1.845 107.091 108.800 0.226 0.000 2.547 61 G HA2 0.334 4.386 3.960 0.154 0.000 0.271 61 G HA3 0.334 4.386 3.960 0.154 0.000 0.271 61 G C 0.416 175.372 174.900 0.092 0.000 1.209 61 G CA 1.981 47.142 45.100 0.101 0.000 0.959 61 G HN 2.977 nan 8.290 nan 0.000 0.563 62 S N -1.369 114.317 115.700 -0.023 0.000 2.556 62 S HA 0.748 5.310 4.470 0.154 0.000 0.271 62 S C -0.920 173.718 174.600 0.064 0.000 1.135 62 S CA -0.771 57.461 58.200 0.053 0.000 0.858 62 S CB 2.174 65.421 63.200 0.079 0.000 1.114 62 S HN 1.124 nan 8.310 nan 0.000 0.468 63 L N 2.134 123.421 121.223 0.107 0.000 2.322 63 L HA 0.689 5.121 4.340 0.154 0.000 0.281 63 L C 0.104 177.024 176.870 0.084 0.000 1.014 63 L CA -0.695 54.249 54.840 0.175 0.000 0.815 63 L CB 1.659 43.862 42.059 0.241 0.000 1.247 63 L HN 0.678 nan 8.230 nan 0.000 0.421 64 R N 4.286 124.816 120.500 0.050 0.000 2.599 64 R HA 0.717 5.149 4.340 0.154 0.000 0.295 64 R C -1.803 174.566 176.300 0.115 0.000 0.963 64 R CA -0.355 55.628 56.100 -0.195 0.000 0.883 64 R CB 1.868 31.820 30.300 -0.579 0.000 1.171 64 R HN 0.544 nan 8.270 nan 0.000 0.450 65 F N -0.342 119.619 119.950 0.018 0.000 2.744 65 F HA 0.419 5.033 4.527 0.146 0.000 0.311 65 F C -1.679 174.198 175.800 0.128 0.000 1.144 65 F CA -1.303 56.733 58.000 0.061 0.000 0.938 65 F CB 0.973 40.051 39.000 0.130 0.000 1.292 65 F HN 0.230 nan 8.300 nan 0.000 0.444 66 D N 2.678 123.233 120.400 0.259 0.000 2.177 66 D HA 0.569 5.301 4.640 0.154 0.000 0.247 66 D C -0.870 175.771 176.300 0.569 0.000 1.063 66 D CA -0.005 54.156 54.000 0.269 0.000 0.867 66 D CB 1.988 42.843 40.800 0.091 0.000 1.168 66 D HN 0.843 nan 8.370 nan 0.000 0.445 67 M N 1.816 121.805 119.600 0.649 0.000 2.433 67 M HA 0.336 4.909 4.480 0.154 0.000 0.290 67 M C -1.852 174.660 176.300 0.353 0.000 1.173 67 M CA -0.719 54.941 55.300 0.600 0.000 0.905 67 M CB 2.398 35.382 32.600 0.640 0.000 1.692 67 M HN 0.293 nan 8.290 nan 0.000 0.462 68 K N 2.785 123.214 120.400 0.048 0.000 2.385 68 K HA 0.772 5.184 4.320 0.154 0.000 0.248 68 K C -1.770 174.913 176.600 0.138 0.000 0.955 68 K CA -0.774 55.424 56.287 -0.147 0.000 0.816 68 K CB 1.910 33.973 32.500 -0.729 0.000 1.250 68 K HN 0.798 nan 8.250 nan 0.000 0.434 69 N N 1.391 120.167 118.700 0.127 0.000 2.666 69 N HA 0.022 4.854 4.740 0.154 0.000 0.260 69 N C -0.637 174.966 175.510 0.154 0.000 1.077 69 N CA -0.639 52.545 53.050 0.223 0.000 1.026 69 N CB 1.469 40.052 38.487 0.159 0.000 1.653 69 N HN 0.838 nan 8.380 nan 0.000 0.533 70 E N 0.678 120.996 120.200 0.198 0.000 2.274 70 E HA 0.052 4.494 4.350 0.154 0.000 0.194 70 E C 0.888 177.528 176.600 0.066 0.000 0.996 70 E CA 1.047 57.518 56.400 0.119 0.000 0.840 70 E CB 0.204 29.985 29.700 0.135 0.000 0.772 70 E HN 0.685 nan 8.360 nan 0.000 0.491 71 G N 0.095 108.932 108.800 0.062 0.000 2.949 71 G HA2 0.368 4.420 3.960 0.154 0.000 0.285 71 G HA3 0.368 4.420 3.960 0.154 0.000 0.285 71 G C -1.204 173.723 174.900 0.045 0.000 1.395 71 G CA -0.884 44.242 45.100 0.042 0.000 0.901 71 G HN -0.145 nan 8.290 nan 0.000 0.519 72 K N -0.458 119.964 120.400 0.037 0.000 2.448 72 K HA 0.375 4.787 4.320 0.154 0.000 0.278 72 K C -0.690 175.930 176.600 0.033 0.000 1.009 72 K CA 0.069 56.376 56.287 0.033 0.000 0.995 72 K CB 1.327 33.844 32.500 0.028 0.000 0.917 72 K HN 0.108 nan 8.250 nan 0.000 0.481 73 V N 3.876 123.804 119.914 0.024 0.000 2.444 73 V HA 0.197 4.409 4.120 0.154 0.000 0.294 73 V C -0.239 175.853 176.094 -0.003 0.000 1.022 73 V CA -0.851 61.465 62.300 0.027 0.000 0.850 73 V CB 1.538 33.395 31.823 0.057 0.000 0.992 73 V HN 0.643 nan 8.190 nan 0.000 0.426 74 K N 5.196 125.590 120.400 -0.010 0.000 2.201 74 K HA 0.518 4.931 4.320 0.154 0.000 0.278 74 K C -0.954 175.581 176.600 -0.108 0.000 1.027 74 K CA -0.620 55.637 56.287 -0.049 0.000 0.909 74 K CB 0.863 33.345 32.500 -0.030 0.000 1.062 74 K HN 0.472 nan 8.250 nan 0.000 0.465 75 I N 6.178 126.650 120.570 -0.164 0.000 2.336 75 I HA 0.290 4.553 4.170 0.154 0.000 0.292 75 I C -0.414 175.556 176.117 -0.246 0.000 0.991 75 I CA -0.728 60.389 61.300 -0.305 0.000 1.227 75 I CB 0.778 38.606 38.000 -0.287 0.000 1.366 75 I HN 0.541 nan 8.210 nan 0.000 0.466 76 L N 6.746 127.809 121.223 -0.266 0.000 2.333 76 L HA 0.754 5.186 4.340 0.154 0.000 0.263 76 L C -0.086 176.645 176.870 -0.231 0.000 1.014 76 L CA -0.900 53.820 54.840 -0.200 0.000 0.820 76 L CB 1.964 43.955 42.059 -0.114 0.000 1.352 76 L HN 0.433 nan 8.230 nan 0.000 0.421 77 V N -2.326 117.436 119.914 -0.253 0.000 2.960 77 V HA 0.858 5.071 4.120 0.154 0.000 0.315 77 V C -0.861 175.116 176.094 -0.195 0.000 1.087 77 V CA -0.491 61.648 62.300 -0.268 0.000 0.982 77 V CB 1.982 33.401 31.823 -0.673 0.000 1.039 77 V HN 0.846 nan 8.190 nan 0.000 0.437 78 E N 1.722 121.957 120.200 0.058 0.000 2.408 78 E HA 0.390 4.833 4.350 0.154 0.000 0.275 78 E C -1.484 175.337 176.600 0.370 0.000 0.935 78 E CA -0.859 55.629 56.400 0.147 0.000 0.775 78 E CB 2.329 32.111 29.700 0.137 0.000 1.277 78 E HN 0.750 nan 8.360 nan 0.000 0.455 79 N N 1.020 119.975 118.700 0.425 0.000 2.469 79 N HA 0.113 4.945 4.740 0.154 0.000 0.253 79 N C -0.198 175.430 175.510 0.195 0.000 0.970 79 N CA -0.005 53.227 53.050 0.303 0.000 0.940 79 N CB 1.556 40.208 38.487 0.274 0.000 1.128 79 N HN 0.297 nan 8.380 nan 0.000 0.503 80 S N 2.469 118.247 115.700 0.131 0.000 2.428 80 S HA -0.117 4.446 4.470 0.154 0.000 0.230 80 S C 1.409 176.090 174.600 0.134 0.000 1.014 80 S CA 0.746 59.032 58.200 0.142 0.000 0.957 80 S CB 0.113 63.353 63.200 0.067 0.000 0.784 80 S HN 0.689 nan 8.310 nan 0.000 0.499 81 E N 2.167 122.421 120.200 0.090 0.000 2.046 81 E HA 0.070 4.512 4.350 0.154 0.000 0.190 81 E C 1.889 178.532 176.600 0.072 0.000 0.982 81 E CA 1.405 57.846 56.400 0.069 0.000 0.800 81 E CB -0.503 29.217 29.700 0.034 0.000 0.756 81 E HN 0.352 nan 8.360 nan 0.000 0.449 82 A N 0.258 123.124 122.820 0.078 0.000 2.119 82 A HA -0.020 4.392 4.320 0.154 0.000 0.216 82 A C 0.502 178.146 177.584 0.099 0.000 1.152 82 A CA 1.010 53.094 52.037 0.080 0.000 0.708 82 A CB -0.414 18.634 19.000 0.080 0.000 0.805 82 A HN 0.353 nan 8.150 nan 0.000 0.460 83 D N 0.075 120.548 120.400 0.122 0.000 2.735 83 D HA -0.134 4.598 4.640 0.154 0.000 0.235 83 D C -0.416 175.960 176.300 0.127 0.000 1.175 83 D CA 1.090 55.165 54.000 0.125 0.000 0.683 83 D CB -1.298 39.557 40.800 0.092 0.000 1.008 83 D HN 0.701 nan 8.370 nan 0.000 0.416 84 E N 0.610 120.921 120.200 0.185 0.000 2.266 84 E HA 0.477 4.919 4.350 0.154 0.000 0.268 84 E C 0.111 176.825 176.600 0.191 0.000 0.879 84 E CA -1.062 55.467 56.400 0.215 0.000 0.762 84 E CB 1.757 31.651 29.700 0.324 0.000 1.199 84 E HN 0.332 nan 8.360 nan 0.000 0.422 85 K N 1.579 122.013 120.400 0.057 0.000 2.340 85 K HA 0.650 5.062 4.320 0.154 0.000 0.244 85 K C -1.348 175.135 176.600 -0.195 0.000 0.973 85 K CA -0.792 55.436 56.287 -0.098 0.000 0.828 85 K CB 1.877 34.349 32.500 -0.046 0.000 1.226 85 K HN 0.453 nan 8.250 nan 0.000 0.437 86 F N 1.256 120.880 119.950 -0.543 0.000 2.653 86 F HA 0.256 4.875 4.527 0.154 0.000 0.327 86 F C -1.397 174.193 175.800 -0.350 0.000 1.195 86 F CA -0.542 57.141 58.000 -0.527 0.000 0.993 86 F CB 2.081 40.493 39.000 -0.980 0.000 1.259 86 F HN 0.629 nan 8.300 nan 0.000 0.478 87 E N 4.455 124.272 120.200 -0.638 0.000 2.129 87 E HA 0.238 4.680 4.350 0.154 0.000 0.283 87 E C 0.443 176.763 176.600 -0.466 0.000 1.080 87 E CA -0.068 56.066 56.400 -0.443 0.000 0.867 87 E CB 1.334 30.818 29.700 -0.361 0.000 1.056 87 E HN 0.518 nan 8.360 nan 0.000 0.404 88 V N 2.317 122.114 119.914 -0.196 0.000 2.331 88 V HA 0.005 4.217 4.120 0.154 0.000 0.242 88 V C 0.520 176.573 176.094 -0.067 0.000 1.034 88 V CA 1.030 63.298 62.300 -0.053 0.000 1.027 88 V CB -0.062 31.744 31.823 -0.027 0.000 0.667 88 V HN 0.623 nan 8.190 nan 0.000 0.457 89 E N -1.782 118.366 120.200 -0.086 0.000 2.388 89 E HA 0.386 4.828 4.350 0.154 0.000 0.280 89 E C -1.243 175.314 176.600 -0.071 0.000 1.019 89 E CA -0.328 56.035 56.400 -0.063 0.000 0.806 89 E CB 1.880 31.562 29.700 -0.029 0.000 1.246 89 E HN 0.109 nan 8.360 nan 0.000 0.443 90 T N 2.854 117.375 114.554 -0.055 0.000 2.779 90 T HA 0.621 5.064 4.350 0.154 0.000 0.280 90 T C -0.242 174.435 174.700 -0.038 0.000 0.987 90 T CA -0.407 61.666 62.100 -0.045 0.000 0.966 90 T CB 0.209 69.056 68.868 -0.034 0.000 0.933 90 T HN 0.313 nan 8.240 nan 0.000 0.442 91 I N 2.353 122.893 120.570 -0.050 0.000 2.377 91 I HA 0.312 4.574 4.170 0.154 0.000 0.293 91 I C 0.689 176.802 176.117 -0.007 0.000 0.987 91 I CA -0.655 60.604 61.300 -0.068 0.000 1.185 91 I CB 1.768 39.632 38.000 -0.227 0.000 1.341 91 I HN 0.534 nan 8.210 nan 0.000 0.455 92 S N 6.618 122.337 115.700 0.031 0.000 2.584 92 S HA 0.218 4.780 4.470 0.154 0.000 0.270 92 S C -2.254 172.383 174.600 0.062 0.000 1.346 92 S CA -0.796 57.431 58.200 0.045 0.000 1.018 92 S CB 0.162 63.393 63.200 0.050 0.000 0.899 92 S HN 0.388 nan 8.310 nan 0.000 0.542 93 P HA 0.203 nan 4.420 nan 0.000 0.267 93 P C -0.858 176.474 177.300 0.054 0.000 1.200 93 P CA -0.041 63.092 63.100 0.054 0.000 0.772 93 P CB 0.553 32.276 31.700 0.038 0.000 0.855 94 S N 0.632 116.360 115.700 0.046 0.000 2.546 94 S HA 0.239 4.801 4.470 0.154 0.000 0.272 94 S C 0.204 174.770 174.600 -0.057 0.000 1.140 94 S CA -0.496 57.712 58.200 0.013 0.000 0.920 94 S CB 1.030 64.262 63.200 0.053 0.000 1.083 94 S HN 0.344 nan 8.310 nan 0.000 0.476 95 D N 2.644 122.993 120.400 -0.085 0.000 2.355 95 D HA 0.172 4.905 4.640 0.154 0.000 0.218 95 D C 0.090 176.256 176.300 -0.223 0.000 1.004 95 D CA 0.792 54.699 54.000 -0.155 0.000 0.880 95 D CB 0.427 41.162 40.800 -0.109 0.000 0.911 95 D HN 0.678 nan 8.370 nan 0.000 0.528 96 E N -0.978 119.119 120.200 -0.172 0.000 2.312 96 E HA 0.219 4.662 4.350 0.154 0.000 0.267 96 E C -0.906 175.611 176.600 -0.139 0.000 0.894 96 E CA -0.993 55.310 56.400 -0.163 0.000 0.773 96 E CB 1.176 30.835 29.700 -0.068 0.000 1.241 96 E HN 0.020 nan 8.360 nan 0.000 0.432 97 Y N 0.586 120.848 120.300 -0.063 0.000 2.610 97 Y HA 0.156 4.800 4.550 0.156 0.000 0.332 97 Y C 0.171 176.045 175.900 -0.043 0.000 1.201 97 Y CA 0.158 58.250 58.100 -0.014 0.000 1.465 97 Y CB 0.568 39.022 38.460 -0.011 0.000 1.283 97 Y HN 0.127 nan 8.280 nan 0.000 0.563 98 V N 2.785 122.771 119.914 0.121 0.000 2.709 98 V HA 0.293 4.506 4.120 0.154 0.000 0.308 98 V C -0.329 175.568 176.094 -0.328 0.000 1.062 98 V CA -1.151 61.048 62.300 -0.168 0.000 0.901 98 V CB 2.284 33.905 31.823 -0.337 0.000 1.003 98 V HN 0.736 nan 8.190 nan 0.000 0.425 99 T N 4.532 118.847 114.554 -0.398 0.000 2.780 99 T HA 0.536 4.979 4.350 0.154 0.000 0.294 99 T C -0.878 173.415 174.700 -0.679 0.000 0.949 99 T CA 0.222 62.080 62.100 -0.403 0.000 1.074 99 T CB -0.015 68.704 68.868 -0.249 0.000 0.910 99 T HN 0.422 nan 8.240 nan 0.000 0.501 100 Y N 2.264 122.286 120.300 -0.464 0.000 2.393 100 Y HA 0.629 5.270 4.550 0.150 0.000 0.341 100 Y C 0.273 175.825 175.900 -0.580 0.000 0.988 100 Y CA -1.331 56.441 58.100 -0.547 0.000 1.078 100 Y CB 1.280 39.274 38.460 -0.777 0.000 1.203 100 Y HN 0.460 nan 8.280 nan 0.000 0.453 101 I N 5.144 125.561 120.570 -0.255 0.000 2.468 101 I HA 0.359 4.622 4.170 0.154 0.000 0.284 101 I C -1.326 174.716 176.117 -0.125 0.000 1.038 101 I CA -0.452 60.669 61.300 -0.297 0.000 1.083 101 I CB 1.263 39.021 38.000 -0.404 0.000 1.223 101 I HN 0.375 nan 8.210 nan 0.000 0.443 102 L N 4.940 126.127 121.223 -0.060 0.000 2.333 102 L HA 0.496 4.929 4.340 0.154 0.000 0.280 102 L C -0.418 176.475 176.870 0.039 0.000 1.004 102 L CA -0.866 53.986 54.840 0.019 0.000 0.820 102 L CB 1.771 43.873 42.059 0.071 0.000 1.247 102 L HN 0.456 nan 8.230 nan 0.000 0.416 103 D N 2.330 122.758 120.400 0.048 0.000 2.424 103 D HA 0.148 4.880 4.640 0.154 0.000 0.244 103 D C -0.376 175.972 176.300 0.080 0.000 1.134 103 D CA 0.143 54.183 54.000 0.067 0.000 0.881 103 D CB 2.511 43.351 40.800 0.066 0.000 1.191 103 D HN 0.068 nan 8.370 nan 0.000 0.445 104 V N 3.382 123.347 119.914 0.085 0.000 2.328 104 V HA 0.064 4.276 4.120 0.154 0.000 0.278 104 V C 0.455 176.566 176.094 0.028 0.000 1.021 104 V CA -0.462 61.866 62.300 0.048 0.000 0.838 104 V CB 1.463 33.290 31.823 0.007 0.000 0.999 104 V HN 0.401 nan 8.190 nan 0.000 0.447 105 D N 2.852 123.237 120.400 -0.025 0.000 2.369 105 D HA 0.102 4.835 4.640 0.154 0.000 0.211 105 D C 0.465 176.534 176.300 -0.385 0.000 1.077 105 D CA -0.014 53.940 54.000 -0.078 0.000 0.842 105 D CB 0.241 41.109 40.800 0.113 0.000 0.947 105 D HN 0.389 nan 8.370 nan 0.000 0.509 106 F N 2.232 121.562 119.950 -1.032 0.000 2.629 106 F HA -0.054 4.562 4.527 0.150 0.000 0.377 106 F C 1.133 176.700 175.800 -0.389 0.000 1.101 106 F CA -0.290 57.058 58.000 -1.087 0.000 1.301 106 F CB 0.779 39.316 39.000 -0.771 0.000 1.062 106 F HN -0.193 nan 8.300 nan 0.000 0.583 107 D N 4.652 124.872 120.400 -0.300 0.000 2.349 107 D HA 0.086 4.818 4.640 0.154 0.000 0.224 107 D C 0.335 176.383 176.300 -0.420 0.000 1.029 107 D CA 0.696 54.535 54.000 -0.268 0.000 0.879 107 D CB 0.038 40.768 40.800 -0.115 0.000 0.906 107 D HN 0.286 nan 8.370 nan 0.000 0.528 108 L N 0.418 121.101 121.223 -0.901 0.000 2.313 108 L HA 0.439 4.871 4.340 0.154 0.000 0.268 108 L C -2.221 174.364 176.870 -0.474 0.000 1.010 108 L CA -2.298 52.112 54.840 -0.718 0.000 0.814 108 L CB 1.433 42.976 42.059 -0.861 0.000 1.304 108 L HN -0.335 nan 8.230 nan 0.000 0.441 109 P HA 0.079 nan 4.420 nan 0.000 0.270 109 P C -1.206 176.180 177.300 0.143 0.000 1.223 109 P CA 0.093 63.160 63.100 -0.054 0.000 0.785 109 P CB 0.255 31.891 31.700 -0.107 0.000 0.923 110 F N -0.703 119.318 119.950 0.118 0.000 2.540 110 F HA 0.563 5.185 4.527 0.158 0.000 0.317 110 F C 0.124 176.008 175.800 0.141 0.000 1.104 110 F CA -1.099 57.031 58.000 0.218 0.000 0.913 110 F CB 1.332 40.534 39.000 0.336 0.000 1.170 110 F HN 0.189 nan 8.300 nan 0.000 0.450 111 D N 0.829 121.350 120.400 0.202 0.000 2.469 111 D HA 0.183 4.915 4.640 0.154 0.000 0.215 111 D C -0.098 176.258 176.300 0.095 0.000 1.154 111 D CA -0.104 53.917 54.000 0.036 0.000 0.832 111 D CB 0.183 40.908 40.800 -0.124 0.000 1.008 111 D HN 0.609 nan 8.370 nan 0.000 0.506 112 R N 0.247 120.889 120.500 0.237 0.000 2.561 112 R HA 0.660 5.092 4.340 0.154 0.000 0.297 112 R C -0.821 175.636 176.300 0.262 0.000 0.969 112 R CA -0.659 55.558 56.100 0.194 0.000 0.879 112 R CB 2.442 32.818 30.300 0.127 0.000 1.178 112 R HN -0.025 nan 8.270 nan 0.000 0.445 113 I N 2.501 123.208 120.570 0.230 0.000 2.418 113 I HA 0.301 4.563 4.170 0.154 0.000 0.287 113 I C -0.909 175.216 176.117 0.013 0.000 1.008 113 I CA -0.767 60.588 61.300 0.091 0.000 1.104 113 I CB 2.011 40.106 38.000 0.159 0.000 1.264 113 I HN 0.387 nan 8.210 nan 0.000 0.438 114 D N 6.363 126.661 120.400 -0.170 0.000 2.362 114 D HA 0.492 5.224 4.640 0.154 0.000 0.247 114 D C -1.009 175.048 176.300 -0.406 0.000 1.050 114 D CA -0.109 53.818 54.000 -0.122 0.000 0.839 114 D CB 1.965 42.770 40.800 0.008 0.000 1.283 114 D HN 0.107 nan 8.370 nan 0.000 0.477 115 F N 1.161 121.031 119.950 -0.133 0.000 2.445 115 F HA 0.306 4.921 4.527 0.147 0.000 0.348 115 F C 0.410 176.108 175.800 -0.171 0.000 1.125 115 F CA -0.787 57.117 58.000 -0.161 0.000 0.983 115 F CB 1.770 40.661 39.000 -0.181 0.000 1.198 115 F HN 0.044 nan 8.300 nan 0.000 0.436 116 Q N 1.891 121.691 119.800 0.000 0.000 2.353 116 Q HA 0.266 4.698 4.340 0.154 0.000 0.268 116 Q C -1.184 174.822 176.000 0.010 0.000 1.045 116 Q CA -0.918 54.864 55.803 -0.033 0.000 0.811 116 Q CB 1.888 30.645 28.738 0.032 0.000 1.305 116 Q HN 0.553 nan 8.270 nan 0.000 0.447 117 D N 2.937 123.336 120.400 -0.003 0.000 2.489 117 D HA 0.153 4.885 4.640 0.154 0.000 0.237 117 D C 0.621 176.993 176.300 0.119 0.000 1.212 117 D CA 0.399 54.413 54.000 0.024 0.000 1.058 117 D CB 0.445 41.225 40.800 -0.034 0.000 1.098 117 D HN 0.642 nan 8.370 nan 0.000 0.509 118 A N 4.654 127.545 122.820 0.117 0.000 1.902 118 A HA -0.081 4.332 4.320 0.154 0.000 0.217 118 A C -0.266 177.471 177.584 0.256 0.000 1.181 118 A CA 0.790 52.926 52.037 0.166 0.000 0.623 118 A CB -1.077 17.969 19.000 0.077 0.000 0.818 118 A HN 0.493 nan 8.150 nan 0.000 0.443 119 P HA 0.114 nan 4.420 nan 0.000 0.225 119 P C 0.998 178.369 177.300 0.119 0.000 1.156 119 P CA 1.276 64.473 63.100 0.162 0.000 0.787 119 P CB -0.118 31.623 31.700 0.068 0.000 0.802 120 G N -0.097 108.674 108.800 -0.049 0.000 2.160 120 G HA2 -0.258 3.794 3.960 0.154 0.000 0.251 120 G HA3 -0.258 3.794 3.960 0.154 0.000 0.251 120 G C 0.805 175.513 174.900 -0.320 0.000 1.008 120 G CA 0.221 45.002 45.100 -0.531 0.000 0.724 120 G HN 0.281 nan 8.290 nan 0.000 0.514 121 N N 0.439 119.052 118.700 -0.146 0.000 2.336 121 N HA 0.263 5.095 4.740 0.154 0.000 0.189 121 N C 1.806 177.262 175.510 -0.090 0.000 1.113 121 N CA 1.351 54.341 53.050 -0.100 0.000 0.858 121 N CB 0.190 38.648 38.487 -0.049 0.000 0.970 121 N HN 1.540 nan 8.380 nan 0.000 0.471 122 G N 0.972 109.710 108.800 -0.103 0.000 2.131 122 G HA2 -0.203 3.849 3.960 0.154 0.000 0.223 122 G HA3 -0.203 3.849 3.960 0.154 0.000 0.223 122 G C -0.677 174.176 174.900 -0.078 0.000 0.990 122 G CA -0.380 44.664 45.100 -0.093 0.000 0.671 122 G HN 0.201 nan 8.290 nan 0.000 0.521 123 D N 0.682 121.048 120.400 -0.058 0.000 2.425 123 D HA 0.290 5.022 4.640 0.154 0.000 0.247 123 D C 1.231 177.488 176.300 -0.073 0.000 1.147 123 D CA 0.184 54.165 54.000 -0.032 0.000 0.879 123 D CB 0.665 41.466 40.800 0.002 0.000 1.179 123 D HN 0.411 nan 8.370 nan 0.000 0.456 124 R N 1.658 122.098 120.500 -0.102 0.000 2.615 124 R HA 0.569 5.001 4.340 0.154 0.000 0.270 124 R C 0.022 176.180 176.300 -0.237 0.000 1.081 124 R CA -0.361 55.551 56.100 -0.313 0.000 1.154 124 R CB 0.874 30.797 30.300 -0.628 0.000 1.063 124 R HN 0.381 nan 8.270 nan 0.000 0.519 125 I N 0.769 121.102 120.570 -0.395 0.000 2.569 125 I HA 0.333 4.595 4.170 0.154 0.000 0.290 125 I C -0.758 175.236 176.117 -0.204 0.000 1.088 125 I CA -0.587 60.647 61.300 -0.110 0.000 1.047 125 I CB 1.980 39.930 38.000 -0.082 0.000 1.237 125 I HN 0.348 nan 8.210 nan 0.000 0.421 126 W N 6.921 128.188 121.300 -0.055 0.000 2.600 126 W HA 0.639 5.389 4.660 0.151 0.000 0.325 126 W C -0.908 175.693 176.519 0.137 0.000 1.034 126 W CA -0.579 56.778 57.345 0.019 0.000 1.226 126 W CB 2.080 31.538 29.460 -0.004 0.000 1.379 126 W HN 0.187 nan 8.180 nan 0.000 0.466 127 I N 3.381 124.140 120.570 0.314 0.000 2.465 127 I HA 0.395 4.657 4.170 0.154 0.000 0.291 127 I C -0.193 176.163 176.117 0.399 0.000 1.014 127 I CA -0.866 60.595 61.300 0.267 0.000 1.093 127 I CB 2.117 40.067 38.000 -0.083 0.000 1.267 127 I HN 0.194 nan 8.210 nan 0.000 0.431 128 K N 3.890 124.490 120.400 0.333 0.000 2.443 128 K HA 0.477 4.889 4.320 0.154 0.000 0.251 128 K C -0.655 175.990 176.600 0.075 0.000 0.972 128 K CA -1.024 55.407 56.287 0.241 0.000 0.833 128 K CB 1.529 34.039 32.500 0.017 0.000 1.317 128 K HN 0.534 nan 8.250 nan 0.000 0.441 129 N N 1.131 119.824 118.700 -0.011 0.000 2.727 129 N HA -0.198 4.634 4.740 0.154 0.000 0.251 129 N C -1.121 174.320 175.510 -0.114 0.000 1.040 129 N CA 0.415 53.428 53.050 -0.062 0.000 0.712 129 N CB -1.053 37.429 38.487 -0.009 0.000 0.912 129 N HN 0.403 nan 8.380 nan 0.000 0.545 130 L N 0.360 121.332 121.223 -0.417 0.000 2.278 130 L HA 0.476 4.908 4.340 0.154 0.000 0.287 130 L C -0.378 176.417 176.870 -0.125 0.000 1.072 130 L CA -0.325 54.330 54.840 -0.309 0.000 0.819 130 L CB 1.330 42.959 42.059 -0.717 0.000 1.176 130 L HN 0.018 nan 8.230 nan 0.000 0.435 131 V N 4.880 124.845 119.914 0.084 0.000 2.760 131 V HA 0.363 4.575 4.120 0.154 0.000 0.309 131 V C -0.634 175.619 176.094 0.266 0.000 1.077 131 V CA -0.789 61.630 62.300 0.198 0.000 0.910 131 V CB 1.612 33.632 31.823 0.328 0.000 1.008 131 V HN 0.763 nan 8.190 nan 0.000 0.424 132 H N 2.517 121.645 119.070 0.096 0.000 2.458 132 H HA 0.613 5.247 4.556 0.130 0.000 0.330 132 H C -0.732 174.654 175.328 0.096 0.000 1.111 132 H CA -0.024 56.029 56.048 0.007 0.000 1.245 132 H CB 1.995 31.471 29.762 -0.476 0.000 1.456 132 H HN 0.696 nan 8.280 nan 0.000 0.488 133 S N 2.364 117.748 115.700 -0.527 0.000 2.501 133 S HA 0.116 4.678 4.470 0.154 0.000 0.301 133 S C 1.237 175.379 174.600 -0.764 0.000 1.096 133 S CA -0.140 57.676 58.200 -0.640 0.000 1.063 133 S CB 1.046 63.944 63.200 -0.504 0.000 1.042 133 S HN 0.821 nan 8.310 nan 0.000 0.494 134 T N 1.871 116.189 114.554 -0.393 0.000 3.007 134 T HA 0.182 4.624 4.350 0.154 0.000 0.270 134 T C 0.994 175.626 174.700 -0.113 0.000 1.107 134 T CA 0.588 62.619 62.100 -0.115 0.000 1.118 134 T CB -0.521 68.331 68.868 -0.027 0.000 0.889 134 T HN 0.669 nan 8.240 nan 0.000 0.506 135 G N 1.250 109.936 108.800 -0.190 0.000 2.531 135 G HA2 0.502 4.555 3.960 0.154 0.000 0.313 135 G HA3 0.502 4.555 3.960 0.154 0.000 0.313 135 G C -0.118 174.770 174.900 -0.019 0.000 1.238 135 G CA -0.343 44.702 45.100 -0.092 0.000 0.994 135 G HN 0.527 nan 8.290 nan 0.000 0.493 136 S N -1.061 114.655 115.700 0.026 0.000 2.600 136 S HA 0.426 4.989 4.470 0.154 0.000 0.265 136 S C 1.672 176.340 174.600 0.114 0.000 1.325 136 S CA 0.329 58.566 58.200 0.061 0.000 1.002 136 S CB 1.360 64.591 63.200 0.051 0.000 0.921 136 S HN 1.295 nan 8.310 nan 0.000 0.554 137 A N 0.955 123.833 122.820 0.096 0.000 1.933 137 A HA -0.061 4.351 4.320 0.154 0.000 0.218 137 A C 1.661 179.308 177.584 0.105 0.000 1.175 137 A CA 1.791 53.882 52.037 0.090 0.000 0.628 137 A CB -1.156 17.858 19.000 0.024 0.000 0.814 137 A HN 0.874 nan 8.150 nan 0.000 0.444 138 D N -0.175 120.274 120.400 0.080 0.000 2.269 138 D HA -0.041 4.692 4.640 0.154 0.000 0.208 138 D C 0.644 176.998 176.300 0.090 0.000 0.963 138 D CA 0.935 54.977 54.000 0.069 0.000 0.864 138 D CB -0.051 40.778 40.800 0.048 0.000 0.936 138 D HN 0.362 nan 8.370 nan 0.000 0.505 139 D N -0.891 119.574 120.400 0.109 0.000 2.349 139 D HA -0.004 4.729 4.640 0.154 0.000 0.214 139 D C -0.041 176.359 176.300 0.168 0.000 1.063 139 D CA -0.236 53.827 54.000 0.105 0.000 0.847 139 D CB -0.084 40.754 40.800 0.063 0.000 0.933 139 D HN 0.136 nan 8.370 nan 0.000 0.513 140 F N 1.936 121.928 119.950 0.069 0.000 2.506 140 F HA 0.122 4.743 4.527 0.157 0.000 0.371 140 F C -0.064 175.802 175.800 0.110 0.000 1.078 140 F CA -0.258 57.827 58.000 0.142 0.000 1.195 140 F CB 0.526 39.587 39.000 0.102 0.000 1.099 140 F HN -0.363 nan 8.300 nan 0.000 0.548 141 V N 6.707 126.656 119.914 0.060 0.000 2.378 141 V HA 0.155 4.367 4.120 0.154 0.000 0.288 141 V C 0.234 176.172 176.094 -0.260 0.000 1.016 141 V CA -1.082 61.207 62.300 -0.018 0.000 0.840 141 V CB 1.113 32.905 31.823 -0.052 0.000 0.994 141 V HN 0.659 nan 8.190 nan 0.000 0.431 142 D N 0.000 120.389 120.400 -0.018 0.000 6.856 142 D HA 0.000 4.732 4.640 0.154 0.000 0.175 142 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 142 D CB 0.000 40.835 40.800 0.058 0.000 0.688 142 D HN 0.000 nan 8.370 nan 0.000 0.683