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 2dru_1_A DATA FIRST_RESID 1 DATA SEQUENCE FQDQSVPNVN AITGSNVTLT ILKHPLASYQ RLTWLHTTNQ KILEYFPNGK DATA SEQUENCE KTVFESVFKD RVDLDKTNGA LRIYNVSKED RGDYYMRMLH ETEDQWKITM DATA SEQUENCE EVYEMVSKPM IYWEcSNATL TcEVLEGTDV ELKLYQGKEH LRSLRQKTMS DATA SEQUENCE YQWTNLRAPF KcKAVNRVSQ ESEMEVVNcP 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 176.022 175.800 0.369 0.000 0.967 1 F CA 0.000 58.155 58.000 0.259 0.000 1.383 1 F CB 0.000 39.216 39.000 0.360 0.000 1.145 2 Q N 0.998 121.008 119.800 0.350 0.000 2.480 2 Q HA -0.174 4.165 4.340 -0.001 0.000 0.259 2 Q C -0.831 175.295 176.000 0.209 0.000 0.810 2 Q CA 1.531 57.427 55.803 0.154 0.000 1.175 2 Q CB -1.323 27.318 28.738 -0.162 0.000 1.300 2 Q HN 0.811 nan 8.270 nan 0.000 0.675 3 D N -0.919 119.614 120.400 0.220 0.000 2.294 3 D HA 0.560 5.200 4.640 -0.001 0.000 0.250 3 D C 1.140 177.500 176.300 0.101 0.000 1.058 3 D CA 0.254 54.350 54.000 0.160 0.000 0.950 3 D CB 0.782 41.664 40.800 0.138 0.000 1.158 3 D HN 0.294 nan 8.370 nan 0.000 0.453 4 Q N -0.224 119.621 119.800 0.075 0.000 7.714 4 Q HA 0.021 4.361 4.340 -0.001 0.000 0.360 4 Q C -0.703 175.322 176.000 0.042 0.000 0.935 4 Q CA 0.006 55.840 55.803 0.051 0.000 0.560 4 Q CB -0.794 27.970 28.738 0.043 0.000 0.306 4 Q HN 0.749 nan 8.270 nan 0.000 0.874 5 S N -0.264 115.463 115.700 0.044 0.000 2.627 5 S HA 0.584 5.054 4.470 -0.001 0.000 0.268 5 S C -0.812 173.812 174.600 0.040 0.000 1.130 5 S CA -0.397 57.825 58.200 0.037 0.000 0.819 5 S CB 1.948 65.164 63.200 0.027 0.000 1.100 5 S HN 0.357 nan 8.310 nan 0.000 0.465 6 V N 3.152 123.087 119.914 0.035 0.000 2.455 6 V HA 0.424 4.544 4.120 -0.001 0.000 0.273 6 V C -1.587 174.523 176.094 0.025 0.000 1.045 6 V CA -0.975 61.345 62.300 0.033 0.000 0.976 6 V CB 0.219 32.057 31.823 0.024 0.000 0.993 6 V HN 0.845 nan 8.190 nan 0.000 0.475 7 P HA 0.186 nan 4.420 nan 0.000 0.274 7 P C -0.793 176.517 177.300 0.016 0.000 1.237 7 P CA -0.356 62.751 63.100 0.012 0.000 0.793 7 P CB 0.988 32.688 31.700 -0.000 0.000 0.977 8 N N 0.401 119.109 118.700 0.013 0.000 2.235 8 N HA 0.290 5.029 4.740 -0.001 0.000 0.293 8 N C -1.851 173.665 175.510 0.010 0.000 1.083 8 N CA -0.527 52.536 53.050 0.023 0.000 0.801 8 N CB 2.283 40.794 38.487 0.041 0.000 1.559 8 N HN 0.040 nan 8.380 nan 0.000 0.472 9 V N 2.612 122.529 119.914 0.005 0.000 2.513 9 V HA 0.443 4.563 4.120 -0.001 0.000 0.299 9 V C -0.455 175.658 176.094 0.033 0.000 1.035 9 V CA -0.796 61.495 62.300 -0.014 0.000 0.889 9 V CB 1.431 33.210 31.823 -0.073 0.000 0.988 9 V HN 0.667 nan 8.190 nan 0.000 0.440 10 N N 2.495 121.220 118.700 0.040 0.000 2.399 10 N HA 0.801 5.541 4.740 -0.001 0.000 0.295 10 N C -0.641 174.914 175.510 0.075 0.000 1.048 10 N CA -0.315 52.807 53.050 0.120 0.000 0.886 10 N CB 2.039 40.554 38.487 0.046 0.000 1.185 10 N HN 0.909 nan 8.380 nan 0.000 0.487 11 A N 1.635 124.543 122.820 0.146 0.000 2.435 11 A HA 0.606 4.926 4.320 -0.001 0.000 0.304 11 A C -0.701 176.955 177.584 0.120 0.000 1.064 11 A CA -0.677 51.404 52.037 0.074 0.000 0.727 11 A CB 0.820 19.828 19.000 0.014 0.000 1.284 11 A HN 0.649 nan 8.150 nan 0.000 0.415 12 I N 2.318 122.924 120.570 0.060 0.000 2.441 12 I HA 0.189 4.359 4.170 -0.001 0.000 0.287 12 I C 1.148 177.294 176.117 0.047 0.000 1.049 12 I CA -0.248 61.092 61.300 0.067 0.000 1.381 12 I CB 1.429 39.448 38.000 0.032 0.000 1.409 12 I HN 0.843 nan 8.210 nan 0.000 0.523 13 T N 2.344 116.930 114.554 0.054 0.000 2.891 13 T HA 0.142 4.492 4.350 -0.001 0.000 0.296 13 T C 1.222 175.934 174.700 0.020 0.000 1.025 13 T CA 0.186 62.304 62.100 0.030 0.000 1.149 13 T CB 0.833 69.718 68.868 0.028 0.000 1.007 13 T HN 1.124 nan 8.240 nan 0.000 0.528 14 G N 2.092 110.899 108.800 0.012 0.000 2.176 14 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.253 14 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.253 14 G C 0.311 175.217 174.900 0.011 0.000 0.979 14 G CA 0.494 45.601 45.100 0.013 0.000 0.641 14 G HN 1.725 nan 8.290 nan 0.000 0.530 15 S N -0.131 115.568 115.700 -0.002 0.000 2.707 15 S HA 0.684 5.154 4.470 -0.001 0.000 0.276 15 S C -0.064 174.506 174.600 -0.051 0.000 1.179 15 S CA -0.568 57.621 58.200 -0.017 0.000 0.992 15 S CB 1.355 64.541 63.200 -0.024 0.000 1.030 15 S HN 0.255 nan 8.310 nan 0.000 0.554 16 N N 0.522 119.171 118.700 -0.085 0.000 2.425 16 N HA 0.471 5.211 4.740 -0.001 0.000 0.268 16 N C -0.975 174.398 175.510 -0.228 0.000 0.991 16 N CA -0.409 52.516 53.050 -0.209 0.000 0.931 16 N CB 1.475 39.825 38.487 -0.228 0.000 1.130 16 N HN 0.509 nan 8.380 nan 0.000 0.493 17 V N 1.720 121.472 119.914 -0.271 0.000 2.994 17 V HA 0.604 4.724 4.120 -0.001 0.000 0.318 17 V C -0.420 175.488 176.094 -0.310 0.000 1.085 17 V CA -0.254 61.901 62.300 -0.241 0.000 0.998 17 V CB 2.161 33.867 31.823 -0.196 0.000 1.063 17 V HN 0.644 nan 8.190 nan 0.000 0.447 18 T N 6.079 120.475 114.554 -0.263 0.000 2.840 18 T HA 0.519 4.868 4.350 -0.001 0.000 0.287 18 T C -0.657 173.880 174.700 -0.273 0.000 0.991 18 T CA -0.207 61.724 62.100 -0.282 0.000 0.964 18 T CB 0.919 69.662 68.868 -0.209 0.000 0.954 18 T HN 0.523 nan 8.240 nan 0.000 0.438 19 L N 3.889 124.890 121.223 -0.370 0.000 2.259 19 L HA 0.414 4.754 4.340 -0.001 0.000 0.288 19 L C 0.187 176.968 176.870 -0.149 0.000 1.051 19 L CA -0.518 54.139 54.840 -0.305 0.000 0.824 19 L CB 0.603 42.353 42.059 -0.514 0.000 1.206 19 L HN 0.586 nan 8.230 nan 0.000 0.429 20 T N 3.790 118.308 114.554 -0.060 0.000 2.770 20 T HA 0.419 4.768 4.350 -0.001 0.000 0.283 20 T C 1.035 175.725 174.700 -0.017 0.000 0.988 20 T CA -0.455 61.633 62.100 -0.020 0.000 0.957 20 T CB 2.072 70.901 68.868 -0.065 0.000 0.930 20 T HN 0.286 nan 8.240 nan 0.000 0.443 21 I N 1.771 122.321 120.570 -0.035 0.000 2.962 21 I HA 0.187 4.357 4.170 -0.001 0.000 0.246 21 I C 0.509 176.421 176.117 -0.341 0.000 1.091 21 I CA 0.265 61.437 61.300 -0.212 0.000 1.469 21 I CB -0.444 37.329 38.000 -0.379 0.000 1.324 21 I HN 0.414 nan 8.210 nan 0.000 0.461 22 L N 3.227 124.220 121.223 -0.383 0.000 2.500 22 L HA 0.037 4.377 4.340 -0.001 0.000 0.272 22 L C 0.925 177.691 176.870 -0.173 0.000 1.149 22 L CA 0.462 55.104 54.840 -0.330 0.000 0.897 22 L CB -0.271 41.611 42.059 -0.295 0.000 1.178 22 L HN 0.074 nan 8.230 nan 0.000 0.473 23 K N 4.592 124.883 120.400 -0.182 0.000 3.041 23 K HA 0.287 4.606 4.320 -0.001 0.000 0.243 23 K C -0.365 176.056 176.600 -0.299 0.000 1.167 23 K CA 0.040 56.197 56.287 -0.218 0.000 1.235 23 K CB -0.241 32.101 32.500 -0.264 0.000 1.205 23 K HN 0.685 nan 8.250 nan 0.000 0.448 24 H N -2.324 116.727 119.070 -0.031 0.000 2.894 24 H HA 0.077 4.632 4.556 -0.000 0.000 0.282 24 H C -2.351 172.976 175.328 -0.002 0.000 1.448 24 H CA -1.415 54.628 56.048 -0.008 0.000 1.158 24 H CB 1.721 31.487 29.762 0.006 0.000 1.818 24 H HN -0.097 nan 8.280 nan 0.000 0.493 25 P HA 0.019 nan 4.420 nan 0.000 0.317 25 P C -0.817 176.542 177.300 0.099 0.000 1.427 25 P CA 0.252 63.406 63.100 0.090 0.000 0.820 25 P CB 0.443 32.175 31.700 0.053 0.000 1.894 26 L N -1.571 119.720 121.223 0.114 0.000 2.439 26 L HA 0.543 4.883 4.340 -0.001 0.000 0.270 26 L C -0.046 176.931 176.870 0.178 0.000 0.972 26 L CA -1.118 53.817 54.840 0.159 0.000 0.836 26 L CB 1.732 43.929 42.059 0.230 0.000 1.255 26 L HN 0.257 nan 8.230 nan 0.000 0.404 27 A N 2.206 125.121 122.820 0.158 0.000 2.346 27 A HA 0.501 4.821 4.320 -0.001 0.000 0.255 27 A C 0.481 178.187 177.584 0.205 0.000 1.113 27 A CA -0.150 51.953 52.037 0.111 0.000 0.798 27 A CB 0.276 19.283 19.000 0.013 0.000 1.073 27 A HN 0.662 nan 8.150 nan 0.000 0.502 28 S N -0.156 115.628 115.700 0.139 0.000 2.558 28 S HA 0.436 4.905 4.470 -0.001 0.000 0.288 28 S C -0.612 174.156 174.600 0.279 0.000 1.318 28 S CA 0.874 59.157 58.200 0.139 0.000 1.056 28 S CB -0.270 62.981 63.200 0.084 0.000 0.853 28 S HN 0.950 nan 8.310 nan 0.000 0.505 29 Y N 0.301 120.681 120.300 0.135 0.000 2.604 29 Y HA 0.512 5.062 4.550 -0.000 0.000 0.331 29 Y C -0.132 175.833 175.900 0.108 0.000 1.158 29 Y CA -1.035 57.168 58.100 0.172 0.000 1.056 29 Y CB 0.571 39.140 38.460 0.183 0.000 1.330 29 Y HN 0.396 nan 8.280 nan 0.000 0.457 30 Q N 1.215 121.121 119.800 0.177 0.000 2.390 30 Q HA 0.372 4.712 4.340 -0.001 0.000 0.216 30 Q C 0.038 176.136 176.000 0.165 0.000 0.916 30 Q CA 0.400 56.257 55.803 0.090 0.000 0.911 30 Q CB 0.860 29.679 28.738 0.136 0.000 1.035 30 Q HN 0.556 nan 8.270 nan 0.000 0.541 31 R N 0.251 120.877 120.500 0.211 0.000 2.725 31 R HA 0.598 4.937 4.340 -0.001 0.000 0.277 31 R C -1.988 174.324 176.300 0.020 0.000 0.987 31 R CA -0.774 55.264 56.100 -0.104 0.000 0.901 31 R CB 1.463 31.627 30.300 -0.227 0.000 1.207 31 R HN 0.165 nan 8.270 nan 0.000 0.463 32 L N 2.004 123.168 121.223 -0.098 0.000 2.409 32 L HA 0.570 4.910 4.340 -0.001 0.000 0.272 32 L C -1.465 175.384 176.870 -0.035 0.000 0.980 32 L CA -0.079 54.717 54.840 -0.072 0.000 0.826 32 L CB 2.523 44.557 42.059 -0.043 0.000 1.268 32 L HN 0.627 nan 8.230 nan 0.000 0.407 33 T N 2.478 116.982 114.554 -0.085 0.000 2.886 33 T HA 0.452 4.802 4.350 -0.001 0.000 0.292 33 T C -1.555 173.078 174.700 -0.112 0.000 1.012 33 T CA -0.242 61.842 62.100 -0.027 0.000 0.982 33 T CB 1.062 69.898 68.868 -0.053 0.000 1.018 33 T HN 0.492 nan 8.240 nan 0.000 0.451 34 W N 2.619 123.942 121.300 0.040 0.000 2.632 34 W HA 0.718 5.378 4.660 -0.001 0.000 0.328 34 W C -1.240 175.288 176.519 0.014 0.000 1.044 34 W CA -0.688 56.684 57.345 0.046 0.000 1.225 34 W CB 1.285 30.765 29.460 0.033 0.000 1.396 34 W HN 0.366 nan 8.180 nan 0.000 0.499 35 L N 2.488 123.898 121.223 0.312 0.000 2.350 35 L HA 0.384 4.723 4.340 -0.001 0.000 0.260 35 L C -0.697 176.300 176.870 0.211 0.000 1.015 35 L CA -1.143 53.801 54.840 0.174 0.000 0.821 35 L CB 1.592 43.694 42.059 0.071 0.000 1.370 35 L HN 0.326 nan 8.230 nan 0.000 0.416 36 H N 1.582 120.602 119.070 -0.085 0.000 2.683 36 H HA 0.620 5.176 4.556 -0.001 0.000 0.270 36 H C -0.639 174.610 175.328 -0.132 0.000 1.201 36 H CA 0.354 56.189 56.048 -0.356 0.000 1.277 36 H CB 0.196 29.723 29.762 -0.391 0.000 1.400 36 H HN 0.809 nan 8.280 nan 0.000 0.504 37 T N 0.324 114.803 114.554 -0.125 0.000 0.543 37 T HA -0.217 4.132 4.350 -0.001 0.000 0.774 37 T C 1.278 175.961 174.700 -0.029 0.000 0.992 37 T CA 0.193 62.270 62.100 -0.038 0.000 4.077 37 T CB -1.688 67.038 68.868 -0.237 0.000 2.303 37 T HN 0.783 nan 8.240 nan 0.000 0.398 38 T N -0.274 114.182 114.554 -0.162 0.000 2.848 38 T HA -0.161 4.189 4.350 -0.001 0.000 0.269 38 T C 1.415 175.959 174.700 -0.259 0.000 1.081 38 T CA 2.074 63.942 62.100 -0.386 0.000 1.125 38 T CB -1.008 67.684 68.868 -0.295 0.000 0.848 38 T HN 1.016 nan 8.240 nan 0.000 0.503 39 N N 1.216 119.820 118.700 -0.162 0.000 2.784 39 N HA -0.019 4.721 4.740 -0.001 0.000 0.227 39 N C 0.405 175.852 175.510 -0.105 0.000 1.109 39 N CA -0.501 52.473 53.050 -0.127 0.000 1.184 39 N CB -0.266 38.165 38.487 -0.094 0.000 1.554 39 N HN 0.497 nan 8.380 nan 0.000 0.589 40 Q N 2.461 122.221 119.800 -0.067 0.000 3.359 40 Q HA -0.071 4.269 4.340 -0.001 0.000 0.378 40 Q C -0.822 175.140 176.000 -0.063 0.000 1.043 40 Q CA 0.635 56.417 55.803 -0.034 0.000 1.248 40 Q CB 0.128 28.892 28.738 0.043 0.000 0.987 40 Q HN 0.236 nan 8.270 nan 0.000 0.436 41 K N 3.437 123.723 120.400 -0.190 0.000 2.126 41 K HA 0.263 4.583 4.320 -0.001 0.000 0.257 41 K C 0.477 176.994 176.600 -0.139 0.000 1.007 41 K CA -0.291 55.806 56.287 -0.317 0.000 0.928 41 K CB 0.752 32.725 32.500 -0.879 0.000 1.013 41 K HN 0.668 nan 8.250 nan 0.000 0.473 42 I N 0.398 120.970 120.570 0.003 0.000 3.673 42 I HA 0.150 4.320 4.170 -0.001 0.000 0.281 42 I C 0.156 176.514 176.117 0.403 0.000 1.182 42 I CA 0.076 61.490 61.300 0.191 0.000 1.391 42 I CB 0.647 38.688 38.000 0.069 0.000 1.383 42 I HN 0.433 nan 8.210 nan 0.000 0.456 43 L N -0.140 121.326 121.223 0.406 0.000 2.653 43 L HA 0.561 4.900 4.340 -0.001 0.000 0.257 43 L C -1.901 175.281 176.870 0.521 0.000 0.969 43 L CA -0.462 54.707 54.840 0.548 0.000 0.869 43 L CB 2.599 44.863 42.059 0.341 0.000 1.439 43 L HN -0.061 nan 8.230 nan 0.000 0.414 44 E N 1.663 122.198 120.200 0.559 0.000 2.293 44 E HA 0.512 4.862 4.350 -0.001 0.000 0.270 44 E C -2.324 174.450 176.600 0.289 0.000 0.879 44 E CA -0.625 55.990 56.400 0.358 0.000 0.756 44 E CB 2.621 32.593 29.700 0.454 0.000 1.208 44 E HN 0.533 nan 8.360 nan 0.000 0.428 45 Y N 3.828 124.084 120.300 -0.074 0.000 2.401 45 Y HA 0.455 5.005 4.550 -0.001 0.000 0.330 45 Y C -2.137 173.694 175.900 -0.116 0.000 1.071 45 Y CA -0.978 57.133 58.100 0.019 0.000 1.049 45 Y CB 0.711 39.258 38.460 0.146 0.000 1.239 45 Y HN 0.402 nan 8.280 nan 0.000 0.437 46 F N 7.066 126.712 119.950 -0.507 0.000 2.458 46 F HA 0.514 5.040 4.527 -0.001 0.000 0.330 46 F C -1.625 173.662 175.800 -0.855 0.000 1.082 46 F CA -2.621 55.103 58.000 -0.459 0.000 0.995 46 F CB 1.224 40.111 39.000 -0.189 0.000 1.170 46 F HN 0.357 nan 8.300 nan 0.000 0.478 47 P HA -0.157 nan 4.420 nan 0.000 0.218 47 P C 0.037 177.268 177.300 -0.114 0.000 1.146 47 P CA 1.327 64.224 63.100 -0.338 0.000 0.813 47 P CB 0.002 31.440 31.700 -0.437 0.000 0.778 48 N N -0.260 118.397 118.700 -0.072 0.000 2.747 48 N HA 0.146 4.886 4.740 -0.001 0.000 0.252 48 N C 1.346 176.887 175.510 0.052 0.000 1.352 48 N CA 0.966 54.011 53.050 -0.008 0.000 0.960 48 N CB -1.323 37.146 38.487 -0.030 0.000 1.303 48 N HN 0.073 nan 8.380 nan 0.000 0.518 49 G N 0.357 109.232 108.800 0.125 0.000 2.262 49 G HA2 -0.436 3.524 3.960 -0.001 0.000 0.269 49 G HA3 -0.436 3.524 3.960 -0.001 0.000 0.269 49 G C 0.223 175.308 174.900 0.308 0.000 0.984 49 G CA 0.478 45.741 45.100 0.273 0.000 0.649 49 G HN 0.501 nan 8.290 nan 0.000 0.548 50 K N 1.271 121.803 120.400 0.220 0.000 1.981 50 K HA 0.166 4.486 4.320 -0.001 0.000 0.220 50 K C 0.408 177.280 176.600 0.453 0.000 1.176 50 K CA 0.381 56.823 56.287 0.259 0.000 1.181 50 K CB 0.103 32.685 32.500 0.136 0.000 1.218 50 K HN 0.327 nan 8.250 nan 0.000 0.260 51 K N 1.880 122.532 120.400 0.420 0.000 2.227 51 K HA 0.126 4.445 4.320 -0.001 0.000 0.280 51 K C 0.084 176.829 176.600 0.242 0.000 1.041 51 K CA -0.220 56.316 56.287 0.415 0.000 0.905 51 K CB 1.380 34.045 32.500 0.275 0.000 1.068 51 K HN 0.312 nan 8.250 nan 0.000 0.470 52 T N 0.424 115.112 114.554 0.224 0.000 3.011 52 T HA 0.320 4.669 4.350 -0.001 0.000 0.303 52 T C -0.848 173.858 174.700 0.010 0.000 0.997 52 T CA -0.733 61.405 62.100 0.063 0.000 1.007 52 T CB 0.960 69.820 68.868 -0.013 0.000 1.017 52 T HN 0.137 nan 8.240 nan 0.000 0.443 53 V N 5.907 125.815 119.914 -0.010 0.000 2.439 53 V HA 0.570 4.690 4.120 -0.001 0.000 0.282 53 V C -0.094 175.986 176.094 -0.024 0.000 1.039 53 V CA -0.650 61.704 62.300 0.091 0.000 0.913 53 V CB 0.570 32.467 31.823 0.123 0.000 0.983 53 V HN 0.831 nan 8.190 nan 0.000 0.460 54 F N 1.314 121.346 119.950 0.137 0.000 2.291 54 F HA 0.442 4.969 4.527 -0.001 0.000 0.305 54 F C 0.815 176.689 175.800 0.124 0.000 1.171 54 F CA -0.856 57.219 58.000 0.125 0.000 1.090 54 F CB 0.362 39.439 39.000 0.128 0.000 1.436 54 F HN 0.360 nan 8.300 nan 0.000 0.509 55 E N 0.969 121.362 120.200 0.323 0.000 1.996 55 E HA 0.369 4.719 4.350 -0.001 0.000 0.280 55 E C -1.049 175.682 176.600 0.218 0.000 1.092 55 E CA -0.100 56.425 56.400 0.209 0.000 0.862 55 E CB -0.029 29.763 29.700 0.153 0.000 1.066 55 E HN 0.609 nan 8.360 nan 0.000 0.396 56 S N 1.043 116.872 115.700 0.215 0.000 2.611 56 S HA 0.154 4.623 4.470 -0.001 0.000 0.268 56 S C 0.776 175.464 174.600 0.146 0.000 1.156 56 S CA -0.361 57.972 58.200 0.222 0.000 0.817 56 S CB 0.511 63.934 63.200 0.373 0.000 1.122 56 S HN 0.459 nan 8.310 nan 0.000 0.466 57 V N -1.147 118.778 119.914 0.018 0.000 2.794 57 V HA -0.021 4.099 4.120 -0.001 0.000 0.260 57 V C 1.384 177.300 176.094 -0.296 0.000 1.103 57 V CA 1.602 63.783 62.300 -0.198 0.000 1.125 57 V CB -1.541 30.062 31.823 -0.368 0.000 0.702 57 V HN 0.740 nan 8.190 nan 0.000 0.494 58 F N 0.548 120.554 119.950 0.094 0.000 2.797 58 F HA 0.344 4.870 4.527 -0.001 0.000 0.302 58 F C 1.403 177.258 175.800 0.091 0.000 1.130 58 F CA -0.270 57.784 58.000 0.089 0.000 1.387 58 F CB -0.189 38.874 39.000 0.105 0.000 1.107 58 F HN 0.060 nan 8.300 nan 0.000 0.577 59 K N 1.804 122.327 120.400 0.205 0.000 2.447 59 K HA -0.061 4.259 4.320 -0.001 0.000 0.281 59 K C -0.124 176.532 176.600 0.093 0.000 1.031 59 K CA 0.333 56.710 56.287 0.149 0.000 1.019 59 K CB 0.074 32.644 32.500 0.117 0.000 0.918 59 K HN 0.175 nan 8.250 nan 0.000 0.476 60 D N 3.388 123.835 120.400 0.078 0.000 2.775 60 D HA -0.178 4.462 4.640 -0.001 0.000 0.235 60 D C 0.136 176.456 176.300 0.033 0.000 1.120 60 D CA 0.677 54.695 54.000 0.030 0.000 0.708 60 D CB -0.421 40.386 40.800 0.012 0.000 1.084 60 D HN 0.761 nan 8.370 nan 0.000 0.434 61 R N -1.244 119.314 120.500 0.097 0.000 2.359 61 R HA 0.074 4.414 4.340 -0.001 0.000 0.242 61 R C 0.189 176.703 176.300 0.356 0.000 0.809 61 R CA 0.376 56.585 56.100 0.182 0.000 1.067 61 R CB 1.164 31.563 30.300 0.165 0.000 1.693 61 R HN 0.132 nan 8.270 nan 0.000 0.451 62 V N -1.885 118.186 119.914 0.262 0.000 3.046 62 V HA 0.725 4.845 4.120 -0.001 0.000 0.316 62 V C -0.602 175.602 176.094 0.183 0.000 1.104 62 V CA -0.719 61.718 62.300 0.228 0.000 1.006 62 V CB 2.677 34.579 31.823 0.133 0.000 1.058 62 V HN -0.083 nan 8.190 nan 0.000 0.440 63 D N 0.301 120.775 120.400 0.125 0.000 2.639 63 D HA 0.556 5.195 4.640 -0.001 0.000 0.271 63 D C -2.015 174.257 176.300 -0.047 0.000 1.254 63 D CA -0.418 53.624 54.000 0.070 0.000 0.810 63 D CB 2.883 43.775 40.800 0.154 0.000 1.351 63 D HN 0.792 nan 8.370 nan 0.000 0.427 64 L N 1.581 122.762 121.223 -0.070 0.000 2.381 64 L HA 0.370 4.710 4.340 -0.001 0.000 0.274 64 L C -0.905 175.897 176.870 -0.114 0.000 0.988 64 L CA -0.593 54.176 54.840 -0.119 0.000 0.824 64 L CB 1.671 43.655 42.059 -0.125 0.000 1.263 64 L HN 0.179 nan 8.230 nan 0.000 0.410 65 D N 3.532 123.877 120.400 -0.092 0.000 2.346 65 D HA 0.026 4.666 4.640 -0.001 0.000 0.260 65 D C 0.657 176.926 176.300 -0.052 0.000 1.252 65 D CA -0.098 53.865 54.000 -0.061 0.000 0.895 65 D CB 1.383 42.154 40.800 -0.050 0.000 1.097 65 D HN 0.611 nan 8.370 nan 0.000 0.489 66 K N 1.287 121.648 120.400 -0.066 0.000 2.442 66 K HA -0.099 4.221 4.320 -0.001 0.000 0.198 66 K C 1.631 178.278 176.600 0.078 0.000 1.042 66 K CA 1.200 57.462 56.287 -0.040 0.000 0.958 66 K CB -0.545 31.923 32.500 -0.054 0.000 0.766 66 K HN 0.380 nan 8.250 nan 0.000 0.474 67 T N -1.428 113.158 114.554 0.054 0.000 3.009 67 T HA -0.061 4.289 4.350 -0.001 0.000 0.258 67 T C 1.365 176.108 174.700 0.072 0.000 1.063 67 T CA 0.818 62.963 62.100 0.075 0.000 1.139 67 T CB -0.517 68.381 68.868 0.051 0.000 0.890 67 T HN 0.605 nan 8.240 nan 0.000 0.471 68 N N -0.469 118.255 118.700 0.041 0.000 2.143 68 N HA 0.376 5.115 4.740 -0.001 0.000 0.222 68 N C 1.419 176.930 175.510 0.001 0.000 1.264 68 N CA -0.038 53.023 53.050 0.018 0.000 0.897 68 N CB 0.669 39.158 38.487 0.003 0.000 1.092 68 N HN 0.456 nan 8.380 nan 0.000 0.516 69 G N 0.581 109.403 108.800 0.035 0.000 2.179 69 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.260 69 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.260 69 G C 0.322 175.370 174.900 0.246 0.000 0.977 69 G CA 0.039 45.201 45.100 0.103 0.000 0.641 69 G HN 0.738 nan 8.290 nan 0.000 0.533 70 A N -0.155 122.722 122.820 0.096 0.000 2.546 70 A HA 0.549 4.868 4.320 -0.001 0.000 0.243 70 A C 0.439 177.899 177.584 -0.207 0.000 1.063 70 A CA 0.543 52.589 52.037 0.015 0.000 0.757 70 A CB 0.505 19.465 19.000 -0.066 0.000 0.991 70 A HN 1.542 nan 8.150 nan 0.000 0.503 71 L N 3.211 124.049 121.223 -0.642 0.000 2.265 71 L HA 0.424 4.764 4.340 -0.001 0.000 0.288 71 L C 0.348 176.840 176.870 -0.630 0.000 1.058 71 L CA -0.012 54.239 54.840 -0.982 0.000 0.809 71 L CB 0.705 41.501 42.059 -2.105 0.000 1.179 71 L HN 0.672 nan 8.230 nan 0.000 0.429 72 R N 6.211 126.454 120.500 -0.428 0.000 2.229 72 R HA 0.498 4.837 4.340 -0.001 0.000 0.332 72 R C -1.149 174.911 176.300 -0.401 0.000 0.989 72 R CA -0.464 55.393 56.100 -0.405 0.000 0.842 72 R CB 0.495 30.614 30.300 -0.302 0.000 1.119 72 R HN 0.722 nan 8.270 nan 0.000 0.456 73 I N 4.928 125.227 120.570 -0.451 0.000 2.412 73 I HA 0.307 4.477 4.170 -0.001 0.000 0.296 73 I C -0.604 175.277 176.117 -0.395 0.000 0.987 73 I CA -0.944 60.201 61.300 -0.258 0.000 1.180 73 I CB 1.292 39.193 38.000 -0.165 0.000 1.340 73 I HN 0.394 nan 8.210 nan 0.000 0.455 74 Y N 3.384 123.673 120.300 -0.018 0.000 2.387 74 Y HA 0.269 4.818 4.550 -0.001 0.000 0.336 74 Y C 0.744 176.636 175.900 -0.013 0.000 1.067 74 Y CA -0.960 57.128 58.100 -0.021 0.000 1.114 74 Y CB 0.884 39.334 38.460 -0.017 0.000 1.208 74 Y HN 0.678 nan 8.280 nan 0.000 0.458 75 N N 0.606 119.371 118.700 0.108 0.000 2.667 75 N HA -0.177 4.563 4.740 -0.001 0.000 0.263 75 N C -0.990 174.536 175.510 0.027 0.000 1.038 75 N CA 0.668 53.754 53.050 0.060 0.000 0.749 75 N CB -0.921 37.608 38.487 0.070 0.000 0.892 75 N HN 0.601 nan 8.380 nan 0.000 0.546 76 V N -0.340 119.576 119.914 0.004 0.000 2.843 76 V HA 0.694 4.814 4.120 -0.001 0.000 0.305 76 V C 0.872 176.965 176.094 -0.001 0.000 1.065 76 V CA 0.225 62.524 62.300 -0.001 0.000 1.116 76 V CB 1.393 33.205 31.823 -0.019 0.000 0.968 76 V HN 0.656 nan 8.190 nan 0.000 0.487 77 S N 2.801 118.498 115.700 -0.005 0.000 2.709 77 S HA 0.556 5.026 4.470 -0.001 0.000 0.302 77 S C 0.420 175.019 174.600 -0.002 0.000 1.127 77 S CA -0.728 57.468 58.200 -0.007 0.000 0.905 77 S CB 1.748 64.936 63.200 -0.020 0.000 1.151 77 S HN 0.733 nan 8.310 nan 0.000 0.510 78 K N 0.653 121.048 120.400 -0.008 0.000 2.280 78 K HA -0.070 4.250 4.320 -0.001 0.000 0.202 78 K C 1.562 178.169 176.600 0.011 0.000 1.047 78 K CA 1.467 57.745 56.287 -0.014 0.000 0.942 78 K CB -0.227 32.258 32.500 -0.025 0.000 0.739 78 K HN 0.657 nan 8.250 nan 0.000 0.457 79 E N 0.956 121.162 120.200 0.009 0.000 2.265 79 E HA -0.148 4.202 4.350 -0.001 0.000 0.196 79 E C 0.783 177.427 176.600 0.074 0.000 0.996 79 E CA 0.797 57.213 56.400 0.027 0.000 0.832 79 E CB 0.044 29.736 29.700 -0.013 0.000 0.756 79 E HN 0.293 nan 8.360 nan 0.000 0.491 80 D N 1.059 121.496 120.400 0.062 0.000 2.328 80 D HA -0.032 4.608 4.640 -0.001 0.000 0.226 80 D C 0.327 176.756 176.300 0.215 0.000 1.066 80 D CA 0.256 54.335 54.000 0.132 0.000 0.861 80 D CB -0.018 40.864 40.800 0.137 0.000 0.912 80 D HN 0.248 nan 8.370 nan 0.000 0.521 81 R N 0.206 120.812 120.500 0.176 0.000 2.308 81 R HA 0.576 4.915 4.340 -0.001 0.000 0.305 81 R C 0.415 176.878 176.300 0.272 0.000 1.053 81 R CA -0.396 55.823 56.100 0.197 0.000 0.957 81 R CB 1.384 31.721 30.300 0.062 0.000 1.022 81 R HN -0.047 nan 8.270 nan 0.000 0.461 82 G N 1.879 110.884 108.800 0.341 0.000 2.455 82 G HA2 0.026 3.986 3.960 -0.001 0.000 0.223 82 G HA3 0.026 3.986 3.960 -0.001 0.000 0.223 82 G C -1.699 173.341 174.900 0.233 0.000 1.226 82 G CA -0.710 44.540 45.100 0.249 0.000 0.948 82 G HN 0.535 nan 8.290 nan 0.000 0.478 83 D N -0.021 120.408 120.400 0.047 0.000 2.253 83 D HA 0.698 5.338 4.640 -0.001 0.000 0.249 83 D C -1.058 175.121 176.300 -0.201 0.000 1.049 83 D CA 0.505 54.475 54.000 -0.050 0.000 0.929 83 D CB 1.303 42.035 40.800 -0.113 0.000 1.176 83 D HN 0.274 nan 8.370 nan 0.000 0.437 84 Y N -0.030 120.175 120.300 -0.157 0.000 2.534 84 Y HA 0.411 4.961 4.550 -0.001 0.000 0.345 84 Y C -0.874 174.865 175.900 -0.267 0.000 1.031 84 Y CA -0.876 57.245 58.100 0.035 0.000 1.022 84 Y CB 1.493 40.069 38.460 0.194 0.000 1.292 84 Y HN 0.233 nan 8.280 nan 0.000 0.459 85 Y N 2.050 122.495 120.300 0.241 0.000 2.545 85 Y HA 0.668 5.218 4.550 -0.001 0.000 0.348 85 Y C -0.469 175.237 175.900 -0.322 0.000 1.002 85 Y CA -1.233 56.861 58.100 -0.010 0.000 1.039 85 Y CB 2.464 40.890 38.460 -0.057 0.000 1.271 85 Y HN 0.485 nan 8.280 nan 0.000 0.467 86 M N 3.077 122.458 119.600 -0.365 0.000 2.263 86 M HA 0.579 5.058 4.480 -0.001 0.000 0.295 86 M C -1.700 174.466 176.300 -0.223 0.000 1.028 86 M CA -0.471 54.355 55.300 -0.790 0.000 0.921 86 M CB 1.538 33.328 32.600 -1.349 0.000 1.601 86 M HN 0.791 nan 8.290 nan 0.000 0.440 87 R N 4.198 124.562 120.500 -0.227 0.000 2.562 87 R HA 0.667 5.007 4.340 -0.001 0.000 0.298 87 R C -1.103 175.165 176.300 -0.054 0.000 0.961 87 R CA -0.570 55.457 56.100 -0.122 0.000 0.881 87 R CB 2.626 32.846 30.300 -0.135 0.000 1.159 87 R HN 0.756 nan 8.270 nan 0.000 0.450 88 M N 4.032 123.663 119.600 0.052 0.000 2.197 88 M HA 0.340 4.820 4.480 -0.001 0.000 0.301 88 M C -1.774 174.624 176.300 0.164 0.000 0.987 88 M CA -1.096 54.294 55.300 0.151 0.000 0.921 88 M CB 1.477 34.284 32.600 0.344 0.000 1.569 88 M HN 0.470 nan 8.290 nan 0.000 0.431 89 L N 6.225 127.532 121.223 0.140 0.000 2.262 89 L HA 0.458 4.797 4.340 -0.001 0.000 0.288 89 L C -0.297 176.688 176.870 0.191 0.000 1.035 89 L CA 0.360 55.236 54.840 0.060 0.000 0.820 89 L CB 0.599 42.685 42.059 0.045 0.000 1.204 89 L HN 0.931 nan 8.230 nan 0.000 0.424 90 H N 0.907 120.074 119.070 0.161 0.000 2.602 90 H HA 0.428 4.983 4.556 -0.001 0.000 0.222 90 H C 0.407 175.805 175.328 0.115 0.000 0.886 90 H CA 0.249 56.404 56.048 0.178 0.000 1.008 90 H CB 0.433 30.342 29.762 0.245 0.000 1.380 90 H HN 0.506 nan 8.280 nan 0.000 0.417 91 E N -0.063 120.005 120.200 -0.221 0.000 3.027 91 E HA 0.102 4.451 4.350 -0.001 0.000 0.221 91 E C 0.192 176.691 176.600 -0.169 0.000 1.070 91 E CA 0.725 57.085 56.400 -0.066 0.000 1.705 91 E CB 1.172 30.927 29.700 0.092 0.000 1.998 91 E HN 0.225 nan 8.360 nan 0.000 0.976 92 T N 0.032 114.369 114.554 -0.363 0.000 2.807 92 T HA 0.328 4.678 4.350 -0.001 0.000 0.277 92 T C -1.468 173.017 174.700 -0.358 0.000 1.006 92 T CA -0.523 61.429 62.100 -0.247 0.000 1.006 92 T CB 2.037 70.818 68.868 -0.144 0.000 1.274 92 T HN -0.003 nan 8.240 nan 0.000 0.569 93 E N 1.340 121.405 120.200 -0.225 0.000 2.155 93 E HA 0.291 4.641 4.350 -0.001 0.000 0.264 93 E C -1.231 175.236 176.600 -0.222 0.000 0.886 93 E CA -0.664 55.615 56.400 -0.201 0.000 0.752 93 E CB 0.716 30.331 29.700 -0.142 0.000 1.133 93 E HN 0.543 nan 8.360 nan 0.000 0.414 94 D N 3.450 123.702 120.400 -0.248 0.000 2.163 94 D HA 0.154 4.794 4.640 -0.001 0.000 0.248 94 D C -0.636 175.213 176.300 -0.752 0.000 1.035 94 D CA -0.210 53.464 54.000 -0.544 0.000 0.872 94 D CB 1.900 42.285 40.800 -0.691 0.000 1.183 94 D HN 0.422 nan 8.370 nan 0.000 0.445 95 Q N 2.218 121.521 119.800 -0.830 0.000 2.337 95 Q HA 0.327 4.667 4.340 -0.001 0.000 0.270 95 Q C -1.456 174.177 176.000 -0.612 0.000 1.043 95 Q CA -0.806 54.672 55.803 -0.542 0.000 0.794 95 Q CB 1.992 30.568 28.738 -0.270 0.000 1.281 95 Q HN 0.449 nan 8.270 nan 0.000 0.446 96 W N 2.890 124.107 121.300 -0.138 0.000 2.706 96 W HA 0.511 5.171 4.660 -0.001 0.000 0.346 96 W C -0.260 176.203 176.519 -0.093 0.000 1.071 96 W CA -0.761 56.508 57.345 -0.127 0.000 1.206 96 W CB 2.074 31.406 29.460 -0.213 0.000 1.413 96 W HN 0.554 nan 8.180 nan 0.000 0.542 97 K N 2.031 122.508 120.400 0.128 0.000 2.208 97 K HA 0.731 5.051 4.320 -0.001 0.000 0.247 97 K C -1.419 175.155 176.600 -0.043 0.000 0.953 97 K CA -0.604 55.610 56.287 -0.121 0.000 0.837 97 K CB 2.157 34.575 32.500 -0.136 0.000 1.131 97 K HN 0.575 nan 8.250 nan 0.000 0.431 98 I N 2.254 122.781 120.570 -0.071 0.000 2.743 98 I HA 0.217 4.386 4.170 -0.001 0.000 0.292 98 I C -0.998 175.164 176.117 0.075 0.000 1.343 98 I CA -0.362 60.961 61.300 0.037 0.000 1.038 98 I CB 2.380 40.445 38.000 0.109 0.000 1.311 98 I HN 0.852 nan 8.210 nan 0.000 0.426 99 T N 4.306 118.901 114.554 0.069 0.000 2.952 99 T HA 0.693 5.043 4.350 -0.001 0.000 0.286 99 T C -0.510 174.255 174.700 0.108 0.000 1.024 99 T CA -0.798 61.376 62.100 0.124 0.000 1.029 99 T CB 2.151 71.067 68.868 0.079 0.000 1.094 99 T HN 0.638 nan 8.240 nan 0.000 0.515 100 M N 1.136 120.831 119.600 0.158 0.000 2.446 100 M HA 0.521 5.001 4.480 -0.001 0.000 0.294 100 M C -1.824 174.537 176.300 0.101 0.000 1.158 100 M CA -0.496 54.852 55.300 0.080 0.000 0.899 100 M CB 2.139 34.724 32.600 -0.025 0.000 1.687 100 M HN 0.611 nan 8.290 nan 0.000 0.455 101 E N 3.102 123.353 120.200 0.085 0.000 2.222 101 E HA 0.567 4.916 4.350 -0.001 0.000 0.267 101 E C -1.535 175.071 176.600 0.010 0.000 0.884 101 E CA -0.558 55.855 56.400 0.022 0.000 0.764 101 E CB 2.743 32.505 29.700 0.102 0.000 1.169 101 E HN 0.554 nan 8.360 nan 0.000 0.413 102 V N 3.546 123.357 119.914 -0.172 0.000 2.495 102 V HA 0.456 4.576 4.120 -0.001 0.000 0.298 102 V C -1.053 174.888 176.094 -0.256 0.000 1.031 102 V CA -0.723 61.532 62.300 -0.075 0.000 0.871 102 V CB 0.792 32.595 31.823 -0.034 0.000 0.988 102 V HN 0.520 nan 8.190 nan 0.000 0.432 103 Y N 1.130 121.434 120.300 0.007 0.000 2.536 103 Y HA 0.568 5.118 4.550 -0.001 0.000 0.347 103 Y C 0.267 176.171 175.900 0.006 0.000 1.000 103 Y CA -1.166 56.939 58.100 0.008 0.000 1.051 103 Y CB 1.541 40.005 38.460 0.007 0.000 1.259 103 Y HN 0.485 nan 8.280 nan 0.000 0.468 104 E N 2.365 122.671 120.200 0.177 0.000 2.231 104 E HA 0.331 4.681 4.350 -0.001 0.000 0.277 104 E C -0.570 176.097 176.600 0.111 0.000 0.999 104 E CA -0.490 55.972 56.400 0.105 0.000 0.827 104 E CB 1.531 31.273 29.700 0.070 0.000 1.101 104 E HN 0.635 nan 8.360 nan 0.000 0.393 105 M N 1.577 121.220 119.600 0.070 0.000 2.245 105 M HA 0.042 4.521 4.480 -0.001 0.000 0.330 105 M C 0.595 176.922 176.300 0.045 0.000 1.098 105 M CA -0.390 54.938 55.300 0.047 0.000 1.172 105 M CB 0.503 33.120 32.600 0.028 0.000 1.467 105 M HN 0.305 nan 8.290 nan 0.000 0.454 106 V N 0.369 120.304 119.914 0.035 0.000 2.924 106 V HA 0.379 4.498 4.120 -0.001 0.000 0.305 106 V C 0.319 176.432 176.094 0.031 0.000 1.073 106 V CA -0.700 61.621 62.300 0.036 0.000 1.098 106 V CB 0.862 32.703 31.823 0.029 0.000 1.000 106 V HN 0.965 nan 8.190 nan 0.000 0.484 107 S N 2.420 118.140 115.700 0.034 0.000 2.758 107 S HA 0.481 4.951 4.470 -0.001 0.000 0.292 107 S C -0.165 174.454 174.600 0.032 0.000 1.131 107 S CA -0.844 57.374 58.200 0.031 0.000 0.997 107 S CB 1.080 64.300 63.200 0.034 0.000 1.111 107 S HN 0.969 nan 8.310 nan 0.000 0.552 108 K N 1.369 121.788 120.400 0.032 0.000 2.350 108 K HA 0.289 4.608 4.320 -0.001 0.000 0.279 108 K C -2.570 174.054 176.600 0.040 0.000 1.027 108 K CA -1.751 54.557 56.287 0.034 0.000 0.969 108 K CB 0.014 32.534 32.500 0.034 0.000 0.954 108 K HN 0.345 nan 8.250 nan 0.000 0.474 109 P HA 0.027 nan 4.420 nan 0.000 0.269 109 P C -0.874 176.454 177.300 0.046 0.000 1.209 109 P CA 0.379 63.501 63.100 0.037 0.000 0.776 109 P CB 0.584 32.306 31.700 0.037 0.000 0.876 110 M N 2.756 122.380 119.600 0.041 0.000 2.190 110 M HA 0.413 4.893 4.480 -0.001 0.000 0.312 110 M C -0.472 175.826 176.300 -0.003 0.000 0.990 110 M CA -0.305 55.039 55.300 0.073 0.000 0.927 110 M CB 1.463 34.151 32.600 0.146 0.000 1.571 110 M HN 0.146 nan 8.290 nan 0.000 0.427 111 I N 4.586 125.186 120.570 0.050 0.000 2.321 111 I HA 0.448 4.618 4.170 -0.001 0.000 0.291 111 I C -0.926 175.293 176.117 0.170 0.000 0.998 111 I CA -0.703 60.609 61.300 0.019 0.000 1.227 111 I CB 0.668 38.741 38.000 0.121 0.000 1.368 111 I HN 0.650 nan 8.210 nan 0.000 0.466 112 Y N 4.231 124.646 120.300 0.192 0.000 2.669 112 Y HA 0.822 5.371 4.550 -0.001 0.000 0.335 112 Y C -1.082 175.026 175.900 0.346 0.000 1.116 112 Y CA -1.417 56.765 58.100 0.136 0.000 1.081 112 Y CB 1.171 39.602 38.460 -0.048 0.000 1.297 112 Y HN 0.607 nan 8.280 nan 0.000 0.484 113 W N -0.302 121.199 121.300 0.335 0.000 3.018 113 W HA 0.754 5.413 4.660 -0.001 0.000 0.352 113 W C -1.824 174.844 176.519 0.248 0.000 1.230 113 W CA -1.111 56.410 57.345 0.293 0.000 1.162 113 W CB 1.584 31.237 29.460 0.322 0.000 1.483 113 W HN 0.559 nan 8.180 nan 0.000 0.584 114 E N 0.516 121.036 120.200 0.533 0.000 2.267 114 E HA 0.363 4.713 4.350 -0.001 0.000 0.248 114 E C -0.236 176.561 176.600 0.328 0.000 0.899 114 E CA -0.626 55.953 56.400 0.299 0.000 0.764 114 E CB 0.629 30.418 29.700 0.147 0.000 1.227 114 E HN 0.640 nan 8.360 nan 0.000 0.421 115 c N 2.293 121.145 118.600 0.420 0.000 2.429 115 c HA -0.160 4.410 4.570 -0.001 0.000 0.277 115 c C 2.517 176.693 174.090 0.143 0.000 1.262 115 c CA 1.372 57.931 56.329 0.384 0.000 1.733 115 c CB -1.052 41.687 42.510 0.382 0.000 2.010 115 c HN 0.889 nan 8.230 nan 0.000 0.483 116 S N 3.004 118.757 115.700 0.089 0.000 2.380 116 S HA -0.239 4.231 4.470 -0.001 0.000 0.229 116 S C 1.060 175.632 174.600 -0.047 0.000 1.043 116 S CA 2.163 60.377 58.200 0.023 0.000 1.038 116 S CB -0.664 62.547 63.200 0.018 0.000 0.872 116 S HN 0.816 nan 8.310 nan 0.000 0.456 117 N N 0.790 119.429 118.700 -0.101 0.000 2.351 117 N HA 0.484 5.223 4.740 -0.001 0.000 0.254 117 N C 0.253 175.527 175.510 -0.394 0.000 1.241 117 N CA 0.097 53.034 53.050 -0.189 0.000 0.883 117 N CB -0.096 38.308 38.487 -0.139 0.000 1.202 117 N HN 0.718 nan 8.380 nan 0.000 0.512 118 A N -0.536 121.942 122.820 -0.571 0.000 2.511 118 A HA -0.167 4.152 4.320 -0.001 0.000 0.297 118 A C -0.138 176.513 177.584 -1.555 0.000 1.476 118 A CA 1.086 52.190 52.037 -1.554 0.000 0.757 118 A CB -2.557 15.500 19.000 -1.571 0.000 1.072 118 A HN 0.376 nan 8.150 nan 0.000 0.413 119 T N 1.153 115.290 114.554 -0.696 0.000 2.821 119 T HA 0.496 4.846 4.350 -0.001 0.000 0.307 119 T C -0.105 174.701 174.700 0.176 0.000 1.034 119 T CA -0.166 61.791 62.100 -0.238 0.000 0.953 119 T CB 0.843 69.639 68.868 -0.120 0.000 0.968 119 T HN 1.150 nan 8.240 nan 0.000 0.462 120 L N 3.833 125.228 121.223 0.285 0.000 2.326 120 L HA 0.710 5.050 4.340 -0.001 0.000 0.278 120 L C -0.281 176.640 176.870 0.085 0.000 1.092 120 L CA 0.305 55.306 54.840 0.268 0.000 0.810 120 L CB 0.896 42.948 42.059 -0.011 0.000 1.153 120 L HN 0.428 nan 8.230 nan 0.000 0.439 121 T N 4.809 119.358 114.554 -0.009 0.000 2.824 121 T HA 0.398 4.747 4.350 -0.001 0.000 0.282 121 T C -0.970 173.485 174.700 -0.409 0.000 0.993 121 T CA -0.339 61.639 62.100 -0.202 0.000 0.967 121 T CB 0.921 69.648 68.868 -0.235 0.000 0.960 121 T HN 0.869 nan 8.240 nan 0.000 0.441 122 c N 4.051 122.499 118.600 -0.254 0.000 2.351 122 c HA 0.808 5.378 4.570 -0.001 0.000 0.326 122 c C -0.363 173.618 174.090 -0.183 0.000 1.272 122 c CA -0.278 55.924 56.329 -0.211 0.000 1.650 122 c CB -0.062 42.393 42.510 -0.091 0.000 2.257 122 c HN 1.040 nan 8.230 nan 0.000 0.505 123 E N 3.451 123.559 120.200 -0.153 0.000 2.356 123 E HA 0.674 5.024 4.350 -0.001 0.000 0.275 123 E C -2.076 174.533 176.600 0.015 0.000 0.904 123 E CA -0.525 55.849 56.400 -0.044 0.000 0.757 123 E CB 2.347 32.053 29.700 0.010 0.000 1.232 123 E HN 0.591 nan 8.360 nan 0.000 0.442 124 V N 5.216 125.149 119.914 0.032 0.000 2.709 124 V HA 0.208 4.328 4.120 -0.001 0.000 0.308 124 V C -0.014 176.108 176.094 0.047 0.000 1.062 124 V CA -0.554 61.771 62.300 0.041 0.000 0.901 124 V CB 1.720 33.564 31.823 0.035 0.000 1.003 124 V HN 0.791 nan 8.190 nan 0.000 0.425 125 L N 4.232 125.485 121.223 0.049 0.000 2.162 125 L HA 0.339 4.678 4.340 -0.001 0.000 0.205 125 L C 1.028 177.922 176.870 0.040 0.000 1.086 125 L CA 1.345 56.212 54.840 0.045 0.000 0.778 125 L CB -0.593 41.492 42.059 0.043 0.000 0.928 125 L HN 0.702 nan 8.230 nan 0.000 0.446 126 E N -1.830 118.394 120.200 0.040 0.000 2.263 126 E HA 0.626 4.976 4.350 -0.001 0.000 0.264 126 E C -0.454 176.174 176.600 0.046 0.000 0.923 126 E CA -0.388 56.036 56.400 0.040 0.000 0.802 126 E CB 1.901 31.623 29.700 0.036 0.000 1.228 126 E HN 0.072 nan 8.360 nan 0.000 0.417 127 G N 0.902 109.735 108.800 0.054 0.000 2.957 127 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.636 127 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.636 127 G C -0.726 174.228 174.900 0.089 0.000 1.401 127 G CA -1.030 44.114 45.100 0.073 0.000 0.941 127 G HN 0.333 nan 8.290 nan 0.000 0.610 128 T N 1.162 115.797 114.554 0.135 0.000 2.889 128 T HA 0.497 4.846 4.350 -0.001 0.000 0.291 128 T C 0.817 175.651 174.700 0.224 0.000 0.995 128 T CA 0.998 63.183 62.100 0.141 0.000 1.092 128 T CB 1.203 70.135 68.868 0.106 0.000 0.954 128 T HN 1.024 nan 8.240 nan 0.000 0.506 129 D N 0.664 121.154 120.400 0.151 0.000 2.882 129 D HA -0.150 4.490 4.640 -0.001 0.000 0.229 129 D C -0.046 176.334 176.300 0.134 0.000 1.167 129 D CA 0.378 54.479 54.000 0.168 0.000 0.759 129 D CB -0.994 39.995 40.800 0.316 0.000 1.088 129 D HN 0.326 nan 8.370 nan 0.000 0.425 130 V N 0.577 120.551 119.914 0.100 0.000 2.599 130 V HA 0.033 4.153 4.120 -0.001 0.000 0.300 130 V C 0.835 176.962 176.094 0.055 0.000 1.034 130 V CA 0.628 62.970 62.300 0.069 0.000 1.115 130 V CB 1.300 33.157 31.823 0.058 0.000 0.934 130 V HN 0.202 nan 8.190 nan 0.000 0.485 131 E N 4.812 125.040 120.200 0.046 0.000 2.176 131 E HA 0.531 4.880 4.350 -0.001 0.000 0.267 131 E C -1.333 175.292 176.600 0.041 0.000 0.893 131 E CA -0.739 55.687 56.400 0.042 0.000 0.761 131 E CB 1.346 31.070 29.700 0.040 0.000 1.133 131 E HN 0.658 nan 8.360 nan 0.000 0.409 132 L N 4.932 126.175 121.223 0.034 0.000 2.282 132 L HA 0.453 4.793 4.340 -0.001 0.000 0.288 132 L C -0.223 176.658 176.870 0.017 0.000 1.033 132 L CA -0.626 54.231 54.840 0.028 0.000 0.807 132 L CB 1.146 43.211 42.059 0.009 0.000 1.209 132 L HN 0.428 nan 8.230 nan 0.000 0.423 133 K N 4.496 124.918 120.400 0.035 0.000 2.292 133 K HA 0.602 4.922 4.320 -0.001 0.000 0.257 133 K C -1.239 175.275 176.600 -0.142 0.000 0.940 133 K CA -0.864 55.407 56.287 -0.026 0.000 0.811 133 K CB 2.856 35.427 32.500 0.119 0.000 1.120 133 K HN 0.243 nan 8.250 nan 0.000 0.428 134 L N 3.203 124.171 121.223 -0.425 0.000 2.329 134 L HA 0.510 4.850 4.340 -0.001 0.000 0.279 134 L C -1.696 174.798 176.870 -0.626 0.000 1.014 134 L CA -0.358 54.271 54.840 -0.353 0.000 0.814 134 L CB 0.838 42.715 42.059 -0.303 0.000 1.257 134 L HN 0.495 nan 8.230 nan 0.000 0.424 135 Y N 2.264 122.531 120.300 -0.055 0.000 2.545 135 Y HA 0.609 5.159 4.550 -0.000 0.000 0.348 135 Y C -0.613 175.250 175.900 -0.061 0.000 1.002 135 Y CA -0.788 57.274 58.100 -0.063 0.000 1.039 135 Y CB 1.819 40.267 38.460 -0.020 0.000 1.271 135 Y HN 0.564 nan 8.280 nan 0.000 0.467 136 Q N 1.407 121.214 119.800 0.013 0.000 2.303 136 Q HA 0.537 4.877 4.340 -0.001 0.000 0.267 136 Q C 0.432 176.351 176.000 -0.136 0.000 1.011 136 Q CA 0.185 55.847 55.803 -0.234 0.000 0.740 136 Q CB 1.376 29.887 28.738 -0.380 0.000 1.250 136 Q HN 0.987 nan 8.270 nan 0.000 0.458 137 G N 3.963 112.674 108.800 -0.147 0.000 2.591 137 G HA2 -0.452 3.507 3.960 -0.001 0.000 0.298 137 G HA3 -0.452 3.507 3.960 -0.001 0.000 0.298 137 G C 0.257 175.138 174.900 -0.032 0.000 1.195 137 G CA 0.745 45.788 45.100 -0.096 0.000 0.989 137 G HN 0.662 nan 8.290 nan 0.000 0.551 138 K N 1.754 122.146 120.400 -0.014 0.000 2.243 138 K HA 0.305 4.625 4.320 -0.001 0.000 0.201 138 K C 1.009 177.665 176.600 0.093 0.000 1.051 138 K CA 1.110 57.409 56.287 0.020 0.000 0.970 138 K CB -0.044 32.459 32.500 0.006 0.000 0.755 138 K HN 0.504 nan 8.250 nan 0.000 0.465 139 E N 2.332 122.578 120.200 0.075 0.000 2.366 139 E HA -0.070 4.279 4.350 -0.001 0.000 0.266 139 E C -0.450 176.231 176.600 0.135 0.000 1.015 139 E CA 0.193 56.647 56.400 0.089 0.000 0.906 139 E CB 0.211 29.926 29.700 0.024 0.000 0.979 139 E HN 0.306 nan 8.360 nan 0.000 0.443 140 H N 4.596 123.686 119.070 0.034 0.000 2.668 140 H HA 0.121 4.677 4.556 -0.000 0.000 0.303 140 H C 0.504 175.706 175.328 -0.211 0.000 1.074 140 H CA -0.168 55.782 56.048 -0.165 0.000 1.406 140 H CB 0.556 30.243 29.762 -0.125 0.000 1.442 140 H HN 0.456 nan 8.280 nan 0.000 0.482 141 L N 3.958 124.676 121.223 -0.842 0.000 2.357 141 L HA 0.272 4.612 4.340 -0.001 0.000 0.211 141 L C 1.002 177.423 176.870 -0.748 0.000 1.075 141 L CA 0.243 54.634 54.840 -0.748 0.000 0.830 141 L CB 0.327 41.780 42.059 -1.010 0.000 0.996 141 L HN 0.524 nan 8.230 nan 0.000 0.467 142 R N -0.876 119.029 120.500 -0.993 0.000 3.197 142 R HA 0.290 4.630 4.340 -0.001 0.000 0.261 142 R C -1.791 174.306 176.300 -0.337 0.000 1.015 142 R CA -0.213 55.608 56.100 -0.466 0.000 0.949 142 R CB 1.450 31.633 30.300 -0.196 0.000 1.256 142 R HN -0.140 nan 8.270 nan 0.000 0.514 143 S N 2.237 117.928 115.700 -0.015 0.000 2.568 143 S HA 0.830 5.299 4.470 -0.001 0.000 0.293 143 S C -1.695 172.926 174.600 0.035 0.000 1.089 143 S CA -0.652 57.583 58.200 0.060 0.000 0.945 143 S CB 1.870 65.166 63.200 0.160 0.000 1.077 143 S HN 0.458 nan 8.310 nan 0.000 0.485 144 L N 1.685 122.925 121.223 0.028 0.000 2.592 144 L HA 0.473 4.813 4.340 -0.001 0.000 0.258 144 L C -0.892 175.995 176.870 0.029 0.000 0.926 144 L CA -0.223 54.633 54.840 0.027 0.000 0.885 144 L CB 1.663 43.734 42.059 0.020 0.000 1.380 144 L HN 0.538 nan 8.230 nan 0.000 0.415 145 R N 3.508 124.027 120.500 0.032 0.000 4.779 145 R HA 0.288 4.628 4.340 -0.001 0.000 0.217 145 R C -0.747 175.574 176.300 0.035 0.000 1.934 145 R CA 0.043 56.164 56.100 0.036 0.000 1.623 145 R CB -0.297 30.026 30.300 0.038 0.000 1.364 145 R HN 0.652 nan 8.270 nan 0.000 0.799 146 Q N -0.865 118.954 119.800 0.031 0.000 2.544 146 Q HA 0.307 4.647 4.340 -0.001 0.000 0.291 146 Q C 0.224 176.242 176.000 0.030 0.000 1.068 146 Q CA -0.768 55.053 55.803 0.030 0.000 0.785 146 Q CB 2.155 30.908 28.738 0.026 0.000 1.481 146 Q HN -0.067 nan 8.270 nan 0.000 0.430 147 K N -0.242 120.177 120.400 0.032 0.000 2.459 147 K HA 0.111 4.431 4.320 -0.001 0.000 0.193 147 K C -0.251 176.365 176.600 0.026 0.000 1.030 147 K CA 0.732 57.038 56.287 0.032 0.000 1.026 147 K CB 0.507 33.029 32.500 0.037 0.000 0.809 147 K HN 0.371 nan 8.250 nan 0.000 0.504 148 T N 0.578 115.145 114.554 0.022 0.000 2.912 148 T HA 0.498 4.847 4.350 -0.001 0.000 0.299 148 T C -1.254 173.448 174.700 0.004 0.000 1.052 148 T CA -0.635 61.473 62.100 0.013 0.000 0.996 148 T CB 1.911 70.798 68.868 0.033 0.000 1.070 148 T HN 0.016 nan 8.240 nan 0.000 0.465 149 M N 2.233 121.823 119.600 -0.016 0.000 2.322 149 M HA 0.561 5.041 4.480 -0.001 0.000 0.285 149 M C -1.629 174.664 176.300 -0.011 0.000 1.119 149 M CA -0.301 54.995 55.300 -0.007 0.000 0.953 149 M CB 1.739 34.332 32.600 -0.011 0.000 1.701 149 M HN 0.571 nan 8.290 nan 0.000 0.479 150 S N 2.558 118.271 115.700 0.020 0.000 2.621 150 S HA 0.826 5.296 4.470 -0.001 0.000 0.302 150 S C -1.934 172.732 174.600 0.109 0.000 1.093 150 S CA -0.449 57.774 58.200 0.038 0.000 1.017 150 S CB 1.850 65.062 63.200 0.021 0.000 1.077 150 S HN 0.643 nan 8.310 nan 0.000 0.517 151 Y N 0.833 121.099 120.300 -0.058 0.000 2.480 151 Y HA 0.313 4.863 4.550 -0.000 0.000 0.329 151 Y C -1.427 174.438 175.900 -0.059 0.000 1.127 151 Y CA -0.515 57.552 58.100 -0.055 0.000 1.037 151 Y CB 1.208 39.635 38.460 -0.055 0.000 1.320 151 Y HN 0.586 nan 8.280 nan 0.000 0.446 152 Q N 5.499 124.886 119.800 -0.688 0.000 2.340 152 Q HA 0.245 4.584 4.340 -0.001 0.000 0.259 152 Q C -1.222 174.446 176.000 -0.553 0.000 0.964 152 Q CA -0.852 54.611 55.803 -0.567 0.000 0.900 152 Q CB 1.234 29.672 28.738 -0.500 0.000 1.228 152 Q HN 0.597 nan 8.270 nan 0.000 0.449 153 W N 2.142 123.357 121.300 -0.143 0.000 2.126 153 W HA 0.277 4.937 4.660 -0.000 0.000 0.346 153 W C 0.757 177.305 176.519 0.048 0.000 1.279 153 W CA 0.012 57.428 57.345 0.119 0.000 1.259 153 W CB 0.295 29.913 29.460 0.264 0.000 1.133 153 W HN 0.557 nan 8.180 nan 0.000 0.592 154 T N -1.439 113.357 114.554 0.403 0.000 3.044 154 T HA 0.271 4.620 4.350 -0.001 0.000 0.260 154 T C -0.331 174.523 174.700 0.257 0.000 1.019 154 T CA 0.139 62.374 62.100 0.225 0.000 0.921 154 T CB -1.011 67.945 68.868 0.146 0.000 1.053 154 T HN 0.808 nan 8.240 nan 0.000 0.533 155 N N -0.272 118.642 118.700 0.357 0.000 3.533 155 N HA 0.286 5.026 4.740 -0.001 0.000 0.229 155 N C -1.133 174.430 175.510 0.089 0.000 1.418 155 N CA -1.046 52.123 53.050 0.199 0.000 0.880 155 N CB 0.232 38.775 38.487 0.094 0.000 1.415 155 N HN 0.016 nan 8.380 nan 0.000 0.491 156 L N 0.332 121.532 121.223 -0.038 0.000 3.289 156 L HA 0.404 4.743 4.340 -0.001 0.000 0.291 156 L C 1.305 178.066 176.870 -0.182 0.000 1.279 156 L CA -0.377 54.346 54.840 -0.194 0.000 1.025 156 L CB 0.042 41.965 42.059 -0.226 0.000 1.413 156 L HN 0.555 nan 8.230 nan 0.000 0.593 157 R N 0.894 121.312 120.500 -0.136 0.000 2.193 157 R HA 0.047 4.386 4.340 -0.001 0.000 0.229 157 R C 0.829 177.030 176.300 -0.164 0.000 1.110 157 R CA 1.095 57.124 56.100 -0.118 0.000 0.988 157 R CB 0.051 30.304 30.300 -0.079 0.000 0.871 157 R HN 0.369 nan 8.270 nan 0.000 0.458 158 A N 0.544 123.209 122.820 -0.259 0.000 2.530 158 A HA 0.614 4.934 4.320 -0.001 0.000 0.288 158 A C -2.578 174.735 177.584 -0.452 0.000 1.172 158 A CA -1.692 50.171 52.037 -0.290 0.000 0.733 158 A CB 1.527 20.375 19.000 -0.253 0.000 1.320 158 A HN -0.149 nan 8.150 nan 0.000 0.419 159 P HA 0.601 nan 4.420 nan 0.000 0.280 159 P C -1.200 175.805 177.300 -0.492 0.000 1.272 159 P CA -0.277 62.599 63.100 -0.374 0.000 0.819 159 P CB 0.651 32.249 31.700 -0.169 0.000 1.122 160 F N 0.112 119.990 119.950 -0.120 0.000 2.397 160 F HA 0.489 5.015 4.527 -0.000 0.000 0.331 160 F C 1.184 176.974 175.800 -0.017 0.000 1.090 160 F CA -0.074 57.880 58.000 -0.076 0.000 1.065 160 F CB 1.541 40.477 39.000 -0.107 0.000 1.184 160 F HN 0.120 nan 8.300 nan 0.000 0.499 161 K N 2.703 123.231 120.400 0.212 0.000 2.507 161 K HA 0.550 4.870 4.320 -0.001 0.000 0.252 161 K C -1.844 174.896 176.600 0.233 0.000 0.943 161 K CA -0.485 55.907 56.287 0.174 0.000 0.808 161 K CB 1.658 34.225 32.500 0.110 0.000 1.142 161 K HN 0.802 nan 8.250 nan 0.000 0.426 162 c N 4.688 123.385 118.600 0.161 0.000 2.322 162 c HA 0.530 5.099 4.570 -0.001 0.000 0.324 162 c C -0.834 173.332 174.090 0.128 0.000 1.284 162 c CA -0.601 55.807 56.329 0.132 0.000 1.606 162 c CB 0.259 42.806 42.510 0.063 0.000 2.251 162 c HN 0.981 nan 8.230 nan 0.000 0.502 163 K N 4.448 124.945 120.400 0.162 0.000 2.323 163 K HA 0.731 5.051 4.320 -0.001 0.000 0.259 163 K C -0.613 176.042 176.600 0.092 0.000 0.947 163 K CA -0.205 56.160 56.287 0.132 0.000 0.819 163 K CB 1.319 33.936 32.500 0.195 0.000 1.109 163 K HN 0.819 nan 8.250 nan 0.000 0.429 164 A N 3.728 126.585 122.820 0.061 0.000 2.276 164 A HA 0.586 4.905 4.320 -0.001 0.000 0.316 164 A C -1.192 176.414 177.584 0.037 0.000 1.229 164 A CA -0.638 51.426 52.037 0.046 0.000 0.851 164 A CB 1.195 20.218 19.000 0.038 0.000 1.165 164 A HN 0.565 nan 8.150 nan 0.000 0.513 165 V N 4.148 124.082 119.914 0.033 0.000 2.971 165 V HA 0.754 4.874 4.120 -0.001 0.000 0.309 165 V C -0.915 175.178 176.094 -0.000 0.000 1.130 165 V CA -0.442 61.866 62.300 0.013 0.000 0.964 165 V CB 2.107 33.939 31.823 0.015 0.000 1.029 165 V HN 1.210 nan 8.190 nan 0.000 0.427 166 N N 3.925 122.601 118.700 -0.041 0.000 2.902 166 N HA 0.477 5.217 4.740 -0.001 0.000 0.268 166 N C 0.125 175.510 175.510 -0.207 0.000 1.450 166 N CA -1.086 51.909 53.050 -0.092 0.000 0.819 166 N CB 1.584 40.044 38.487 -0.045 0.000 1.540 166 N HN 0.503 nan 8.380 nan 0.000 0.545 167 R N -0.466 119.791 120.500 -0.405 0.000 2.249 167 R HA -0.073 4.267 4.340 -0.001 0.000 0.230 167 R C 1.433 177.529 176.300 -0.340 0.000 1.121 167 R CA 1.713 57.568 56.100 -0.407 0.000 0.997 167 R CB -0.382 29.573 30.300 -0.576 0.000 0.867 167 R HN 0.566 nan 8.270 nan 0.000 0.465 168 V N -3.228 116.476 119.914 -0.349 0.000 3.477 168 V HA 0.275 4.395 4.120 -0.001 0.000 0.297 168 V C -0.040 175.990 176.094 -0.105 0.000 1.433 168 V CA -0.068 62.115 62.300 -0.194 0.000 1.052 168 V CB 0.294 32.021 31.823 -0.160 0.000 0.895 168 V HN 0.194 nan 8.190 nan 0.000 0.438 169 S N -0.920 114.723 115.700 -0.096 0.000 2.615 169 S HA 0.666 5.135 4.470 -0.001 0.000 0.268 169 S C -1.302 173.278 174.600 -0.034 0.000 1.146 169 S CA -0.563 57.608 58.200 -0.048 0.000 0.818 169 S CB 2.272 65.458 63.200 -0.025 0.000 1.111 169 S HN 0.553 nan 8.310 nan 0.000 0.465 170 Q N -0.007 119.783 119.800 -0.017 0.000 2.426 170 Q HA 0.662 5.002 4.340 -0.001 0.000 0.278 170 Q C -2.286 173.716 176.000 0.004 0.000 1.007 170 Q CA -0.332 55.468 55.803 -0.004 0.000 0.850 170 Q CB 2.187 30.919 28.738 -0.009 0.000 1.427 170 Q HN 0.815 nan 8.270 nan 0.000 0.391 171 E N 0.594 120.803 120.200 0.014 0.000 2.380 171 E HA 0.526 4.876 4.350 -0.001 0.000 0.281 171 E C -2.002 174.615 176.600 0.028 0.000 0.999 171 E CA -0.183 56.227 56.400 0.017 0.000 0.800 171 E CB 2.033 31.745 29.700 0.019 0.000 1.228 171 E HN 0.671 nan 8.360 nan 0.000 0.436 172 S N 1.883 117.599 115.700 0.027 0.000 2.740 172 S HA 0.908 5.378 4.470 -0.001 0.000 0.300 172 S C -0.854 173.770 174.600 0.041 0.000 1.147 172 S CA -0.786 57.438 58.200 0.040 0.000 0.871 172 S CB 2.168 65.389 63.200 0.034 0.000 1.173 172 S HN 0.443 nan 8.310 nan 0.000 0.510 173 E N -0.362 119.871 120.200 0.054 0.000 2.366 173 E HA 0.656 5.005 4.350 -0.001 0.000 0.278 173 E C -1.707 174.937 176.600 0.074 0.000 0.923 173 E CA -0.418 56.018 56.400 0.060 0.000 0.761 173 E CB 1.933 31.672 29.700 0.066 0.000 1.231 173 E HN 0.804 nan 8.360 nan 0.000 0.443 174 M N 1.925 121.569 119.600 0.072 0.000 2.602 174 M HA 0.632 5.111 4.480 -0.001 0.000 0.312 174 M C -0.970 175.393 176.300 0.104 0.000 1.181 174 M CA -0.971 54.376 55.300 0.078 0.000 0.910 174 M CB 2.286 34.911 32.600 0.041 0.000 1.723 174 M HN 0.404 nan 8.290 nan 0.000 0.459 175 E N 0.900 121.174 120.200 0.124 0.000 2.372 175 E HA 0.561 4.911 4.350 -0.001 0.000 0.279 175 E C -1.991 174.662 176.600 0.088 0.000 0.946 175 E CA -0.512 55.984 56.400 0.160 0.000 0.769 175 E CB 2.569 32.430 29.700 0.268 0.000 1.230 175 E HN 0.388 nan 8.360 nan 0.000 0.442 176 V N 3.255 123.207 119.914 0.063 0.000 2.334 176 V HA 0.360 4.480 4.120 -0.001 0.000 0.281 176 V C -0.266 175.712 176.094 -0.193 0.000 1.016 176 V CA -0.843 61.422 62.300 -0.058 0.000 0.832 176 V CB 1.624 33.429 31.823 -0.030 0.000 0.999 176 V HN 0.550 nan 8.190 nan 0.000 0.439 177 V N 6.842 126.443 119.914 -0.522 0.000 2.508 177 V HA 0.273 4.393 4.120 -0.001 0.000 0.281 177 V C 0.306 176.077 176.094 -0.538 0.000 1.041 177 V CA -0.357 61.231 62.300 -1.186 0.000 1.016 177 V CB 1.091 31.960 31.823 -1.591 0.000 0.984 177 V HN 1.017 nan 8.190 nan 0.000 0.478 178 N N 4.024 122.630 118.700 -0.156 0.000 2.448 178 N HA 0.316 5.055 4.740 -0.001 0.000 0.279 178 N C -1.335 174.307 175.510 0.220 0.000 1.025 178 N CA -0.447 52.639 53.050 0.061 0.000 0.898 178 N CB 1.681 40.265 38.487 0.160 0.000 1.303 178 N HN 0.457 nan 8.380 nan 0.000 0.495 179 c N 2.879 121.563 118.600 0.139 0.000 2.301 179 c HA 0.471 5.041 4.570 -0.001 0.000 0.323 179 c C -1.206 172.981 174.090 0.162 0.000 1.265 179 c CA -0.725 55.743 56.329 0.230 0.000 1.503 179 c CB 0.085 42.763 42.510 0.280 0.000 2.195 179 c HN 0.722 nan 8.230 nan 0.000 0.477 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.164 63.100 0.107 0.000 0.800 180 P CB 0.000 31.761 31.700 0.101 0.000 0.726