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 1gwm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNVRATYTVI FKNASGLPNG YDNWGWGCTL SYYGGAMIIN PQEGKYGAVS DATA SEQUENCE LKRNSGSFRG GSLRFDMKNE GKVKILVENS EADEKFEVET ISPSDEYVTY DATA SEQUENCE ILDVDFDLPF DRIDFQDAPG NGDRIWIKNL VHSTGSADDF VDPINLEHHH DATA SEQUENCE HHH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 3.303 122.003 118.700 0.001 0.000 2.411 2 N HA 0.293 5.036 4.740 0.005 0.000 0.259 2 N C 0.412 175.924 175.510 0.003 0.000 1.103 2 N CA 0.008 53.059 53.050 0.003 0.000 0.954 2 N CB 1.302 39.792 38.487 0.005 0.000 1.085 2 N HN 0.596 nan 8.380 nan 0.000 0.485 3 V N 1.618 121.534 119.914 0.003 0.000 3.647 3 V HA 0.325 4.448 4.120 0.005 0.000 0.279 3 V C 0.904 176.998 176.094 0.001 0.000 1.314 3 V CA 0.019 62.320 62.300 0.001 0.000 1.125 3 V CB -0.508 31.316 31.823 0.002 0.000 0.907 3 V HN 0.389 nan 8.190 nan 0.000 0.434 4 R N 1.330 121.835 120.500 0.007 0.000 2.679 4 R HA 0.656 4.999 4.340 0.005 0.000 0.269 4 R C 0.530 176.830 176.300 0.001 0.000 1.076 4 R CA 0.357 56.466 56.100 0.016 0.000 1.160 4 R CB 0.751 31.071 30.300 0.032 0.000 1.054 4 R HN 0.520 nan 8.270 nan 0.000 0.507 5 A N 1.169 123.976 122.820 -0.022 0.000 2.332 5 A HA 0.204 4.526 4.320 0.005 0.000 0.258 5 A C -0.203 177.334 177.584 -0.077 0.000 1.087 5 A CA -0.193 51.761 52.037 -0.138 0.000 0.802 5 A CB 0.550 19.305 19.000 -0.408 0.000 1.042 5 A HN 0.620 nan 8.150 nan 0.000 0.489 6 T N 2.046 116.542 114.554 -0.097 0.000 2.728 6 T HA 0.428 4.781 4.350 0.005 0.000 0.296 6 T C -1.065 173.591 174.700 -0.073 0.000 0.940 6 T CA 0.604 62.707 62.100 0.004 0.000 1.013 6 T CB -0.288 68.615 68.868 0.059 0.000 0.912 6 T HN 0.353 nan 8.240 nan 0.000 0.484 7 Y N 1.879 122.172 120.300 -0.011 0.000 2.335 7 Y HA 0.363 4.915 4.550 0.004 0.000 0.339 7 Y C 1.049 176.995 175.900 0.078 0.000 0.987 7 Y CA -0.751 57.339 58.100 -0.017 0.000 1.140 7 Y CB 1.213 39.601 38.460 -0.119 0.000 1.173 7 Y HN 0.462 nan 8.280 nan 0.000 0.486 8 T N 3.996 118.720 114.554 0.285 0.000 2.788 8 T HA 0.317 4.669 4.350 0.005 0.000 0.296 8 T C -0.444 174.398 174.700 0.237 0.000 1.009 8 T CA -0.630 61.650 62.100 0.299 0.000 0.949 8 T CB 0.413 69.562 68.868 0.468 0.000 0.946 8 T HN 0.267 nan 8.240 nan 0.000 0.453 9 V N 6.043 126.066 119.914 0.183 0.000 2.387 9 V HA 0.184 4.307 4.120 0.005 0.000 0.260 9 V C 1.380 177.540 176.094 0.110 0.000 1.054 9 V CA 0.007 62.379 62.300 0.119 0.000 0.967 9 V CB -0.124 31.751 31.823 0.086 0.000 1.036 9 V HN 0.886 nan 8.190 nan 0.000 0.481 10 I N 4.881 125.468 120.570 0.028 0.000 2.277 10 I HA 0.066 4.239 4.170 0.005 0.000 0.243 10 I C 0.602 176.759 176.117 0.067 0.000 1.094 10 I CA 1.387 62.655 61.300 -0.052 0.000 1.393 10 I CB 0.057 37.932 38.000 -0.209 0.000 1.078 10 I HN 0.674 nan 8.210 nan 0.000 0.417 11 F N -1.762 118.179 119.950 -0.015 0.000 2.678 11 F HA 0.488 5.018 4.527 0.006 0.000 0.308 11 F C -0.018 175.794 175.800 0.021 0.000 1.118 11 F CA -1.187 56.814 58.000 0.002 0.000 0.959 11 F CB 1.335 40.329 39.000 -0.010 0.000 1.305 11 F HN -0.342 nan 8.300 nan 0.000 0.443 12 K N 0.678 121.213 120.400 0.225 0.000 2.312 12 K HA 0.325 4.648 4.320 0.005 0.000 0.223 12 K C -0.312 176.414 176.600 0.209 0.000 1.043 12 K CA -0.115 56.245 56.287 0.120 0.000 0.981 12 K CB 0.022 32.556 32.500 0.056 0.000 1.142 12 K HN 0.683 nan 8.250 nan 0.000 0.463 13 N N 1.318 120.106 118.700 0.146 0.000 2.419 13 N HA 0.213 4.956 4.740 0.005 0.000 0.264 13 N C -1.258 174.323 175.510 0.118 0.000 1.031 13 N CA -0.070 53.056 53.050 0.126 0.000 0.951 13 N CB 1.635 40.154 38.487 0.053 0.000 1.101 13 N HN 0.367 nan 8.380 nan 0.000 0.488 14 A N 1.489 124.364 122.820 0.090 0.000 2.276 14 A HA 0.353 4.676 4.320 0.005 0.000 0.300 14 A C 0.708 178.277 177.584 -0.024 0.000 1.235 14 A CA -0.297 51.688 52.037 -0.087 0.000 0.867 14 A CB 0.441 19.241 19.000 -0.334 0.000 1.137 14 A HN 0.569 nan 8.150 nan 0.000 0.527 15 S N 1.129 116.734 115.700 -0.158 0.000 2.650 15 S HA 0.532 5.005 4.470 0.005 0.000 0.240 15 S C 0.534 174.788 174.600 -0.578 0.000 1.007 15 S CA 0.423 58.508 58.200 -0.192 0.000 0.984 15 S CB 0.071 63.217 63.200 -0.090 0.000 0.910 15 S HN 1.588 nan 8.310 nan 0.000 0.509 16 G N 0.535 108.719 108.800 -1.027 0.000 2.317 16 G HA2 0.306 4.269 3.960 0.005 0.000 0.293 16 G HA3 0.306 4.269 3.960 0.005 0.000 0.293 16 G C -1.668 172.759 174.900 -0.789 0.000 1.287 16 G CA -1.084 43.194 45.100 -1.369 0.000 0.850 16 G HN 0.173 nan 8.290 nan 0.000 0.515 17 L N 2.116 123.107 121.223 -0.387 0.000 2.485 17 L HA 0.290 4.633 4.340 0.005 0.000 0.275 17 L C -1.339 175.492 176.870 -0.065 0.000 1.207 17 L CA -1.180 53.592 54.840 -0.113 0.000 0.855 17 L CB 0.279 42.359 42.059 0.035 0.000 1.114 17 L HN 0.354 nan 8.230 nan 0.000 0.485 18 P HA 0.008 nan 4.420 nan 0.000 0.268 18 P C -0.750 176.704 177.300 0.257 0.000 1.205 18 P CA -0.373 62.804 63.100 0.128 0.000 0.771 18 P CB 0.438 32.206 31.700 0.114 0.000 0.858 19 N N 1.649 120.471 118.700 0.203 0.000 2.412 19 N HA 0.195 4.937 4.740 0.005 0.000 0.258 19 N C 1.402 177.058 175.510 0.244 0.000 1.236 19 N CA 1.818 54.972 53.050 0.174 0.000 0.882 19 N CB -0.360 38.194 38.487 0.112 0.000 1.066 19 N HN 0.753 nan 8.380 nan 0.000 0.465 20 G N 1.695 110.556 108.800 0.102 0.000 2.176 20 G HA2 -0.223 3.739 3.960 0.005 0.000 0.232 20 G HA3 -0.223 3.739 3.960 0.005 0.000 0.232 20 G C -0.781 173.876 174.900 -0.405 0.000 0.986 20 G CA 0.149 45.170 45.100 -0.132 0.000 0.643 20 G HN 0.567 nan 8.290 nan 0.000 0.522 21 Y N 1.000 121.330 120.300 0.051 0.000 2.406 21 Y HA 0.634 5.186 4.550 0.005 0.000 0.340 21 Y C -0.207 175.731 175.900 0.065 0.000 0.975 21 Y CA -1.311 56.821 58.100 0.054 0.000 1.056 21 Y CB 1.714 40.238 38.460 0.107 0.000 1.210 21 Y HN -0.006 nan 8.280 nan 0.000 0.448 22 D N 0.855 121.351 120.400 0.160 0.000 2.332 22 D HA 0.156 4.798 4.640 0.005 0.000 0.252 22 D C -0.673 175.779 176.300 0.253 0.000 1.050 22 D CA -0.530 53.600 54.000 0.216 0.000 0.970 22 D CB 1.088 42.067 40.800 0.298 0.000 1.141 22 D HN 0.394 nan 8.370 nan 0.000 0.485 23 N N 0.853 119.742 118.700 0.315 0.000 2.501 23 N HA 0.109 4.852 4.740 0.005 0.000 0.245 23 N C -0.725 175.081 175.510 0.493 0.000 0.974 23 N CA -0.525 52.717 53.050 0.319 0.000 0.941 23 N CB 0.322 38.940 38.487 0.218 0.000 1.122 23 N HN 0.288 nan 8.380 nan 0.000 0.507 24 W N 2.662 124.068 121.300 0.175 0.000 3.269 24 W HA 0.448 5.111 4.660 0.005 0.000 0.413 24 W C 1.241 177.945 176.519 0.308 0.000 1.057 24 W CA -1.024 56.444 57.345 0.204 0.000 1.953 24 W CB -0.490 29.088 29.460 0.197 0.000 1.053 24 W HN 0.443 nan 8.180 nan 0.000 0.753 25 G N 0.473 109.524 108.800 0.417 0.000 2.611 25 G HA2 0.365 4.328 3.960 0.005 0.000 0.273 25 G HA3 0.365 4.328 3.960 0.005 0.000 0.273 25 G C -1.208 173.928 174.900 0.394 0.000 1.305 25 G CA -0.343 44.920 45.100 0.272 0.000 1.010 25 G HN 0.267 nan 8.290 nan 0.000 0.509 26 W N -4.106 117.242 121.300 0.079 0.000 3.248 26 W HA 0.524 5.186 4.660 0.004 0.000 0.311 26 W C 0.442 176.983 176.519 0.036 0.000 1.258 26 W CA -1.023 56.353 57.345 0.052 0.000 1.191 26 W CB 0.767 30.259 29.460 0.054 0.000 1.389 26 W HN 1.614 nan 8.180 nan 0.000 0.561 27 G N 0.710 109.599 108.800 0.148 0.000 2.225 27 G HA2 -0.019 3.944 3.960 0.005 0.000 0.267 27 G HA3 -0.019 3.944 3.960 0.005 0.000 0.267 27 G C -0.065 174.795 174.900 -0.067 0.000 1.024 27 G CA 0.614 45.751 45.100 0.062 0.000 0.784 27 G HN 1.978 nan 8.290 nan 0.000 0.507 28 C N -3.103 116.145 119.300 -0.086 0.000 3.321 28 C HA 0.890 5.353 4.460 0.005 0.000 0.329 28 C C -0.053 174.880 174.990 -0.095 0.000 1.394 28 C CA -0.343 58.603 59.018 -0.121 0.000 1.291 28 C CB 1.673 29.300 27.740 -0.188 0.000 1.606 28 C HN 0.607 nan 8.230 nan 0.000 0.463 29 T N 1.712 116.195 114.554 -0.119 0.000 2.829 29 T HA 0.727 5.080 4.350 0.005 0.000 0.280 29 T C -0.924 173.672 174.700 -0.173 0.000 0.999 29 T CA -0.210 61.823 62.100 -0.112 0.000 0.983 29 T CB 1.252 70.064 68.868 -0.094 0.000 0.968 29 T HN 0.582 nan 8.240 nan 0.000 0.446 30 L N 3.046 124.164 121.223 -0.175 0.000 2.329 30 L HA 0.701 5.044 4.340 0.005 0.000 0.279 30 L C 0.277 176.919 176.870 -0.380 0.000 1.014 30 L CA -0.181 54.469 54.840 -0.317 0.000 0.814 30 L CB 1.978 43.863 42.059 -0.290 0.000 1.257 30 L HN 0.837 nan 8.230 nan 0.000 0.424 31 S N 1.092 116.465 115.700 -0.545 0.000 2.667 31 S HA 0.809 5.282 4.470 0.005 0.000 0.292 31 S C -1.379 172.783 174.600 -0.731 0.000 1.126 31 S CA -0.738 57.194 58.200 -0.446 0.000 0.881 31 S CB 1.540 64.627 63.200 -0.188 0.000 1.132 31 S HN 0.296 nan 8.310 nan 0.000 0.492 32 Y N 0.100 120.412 120.300 0.021 0.000 2.331 32 Y HA 0.681 5.234 4.550 0.005 0.000 0.326 32 Y C -1.041 174.957 175.900 0.162 0.000 1.020 32 Y CA -0.726 57.399 58.100 0.041 0.000 1.136 32 Y CB 1.603 40.053 38.460 -0.017 0.000 1.157 32 Y HN 0.863 nan 8.280 nan 0.000 0.444 33 Y N 0.480 120.861 120.300 0.135 0.000 2.521 33 Y HA 0.529 5.082 4.550 0.005 0.000 0.332 33 Y C 0.488 176.475 175.900 0.145 0.000 1.121 33 Y CA -0.590 57.585 58.100 0.126 0.000 1.037 33 Y CB 2.261 40.785 38.460 0.106 0.000 1.330 33 Y HN 0.719 nan 8.280 nan 0.000 0.452 34 G N 2.497 110.992 108.800 -0.510 0.000 2.203 34 G HA2 0.013 3.976 3.960 0.005 0.000 0.263 34 G HA3 0.013 3.976 3.960 0.005 0.000 0.263 34 G C 1.114 175.990 174.900 -0.039 0.000 1.012 34 G CA 1.170 46.107 45.100 -0.272 0.000 0.749 34 G HN 2.218 nan 8.290 nan 0.000 0.512 35 G N -2.054 106.743 108.800 -0.006 0.000 2.184 35 G HA2 0.164 4.127 3.960 0.005 0.000 0.264 35 G HA3 0.164 4.127 3.960 0.005 0.000 0.264 35 G C 0.714 175.692 174.900 0.129 0.000 0.975 35 G CA 1.297 46.430 45.100 0.055 0.000 0.642 35 G HN 2.333 nan 8.290 nan 0.000 0.536 36 A N 0.056 122.985 122.820 0.182 0.000 2.306 36 A HA 0.808 5.131 4.320 0.005 0.000 0.314 36 A C 0.370 178.040 177.584 0.143 0.000 1.164 36 A CA 0.195 52.380 52.037 0.248 0.000 0.822 36 A CB 0.811 20.071 19.000 0.433 0.000 1.130 36 A HN 1.097 nan 8.150 nan 0.000 0.496 37 M N 3.494 123.124 119.600 0.050 0.000 2.146 37 M HA 0.441 4.924 4.480 0.005 0.000 0.352 37 M C -1.455 174.711 176.300 -0.222 0.000 1.343 37 M CA 0.088 55.271 55.300 -0.196 0.000 1.115 37 M CB -0.223 32.227 32.600 -0.250 0.000 1.657 37 M HN 0.554 nan 8.290 nan 0.000 0.471 38 I N 7.124 127.455 120.570 -0.398 0.000 2.355 38 I HA 0.351 4.524 4.170 0.005 0.000 0.288 38 I C -0.703 175.111 176.117 -0.505 0.000 0.999 38 I CA -0.539 60.455 61.300 -0.510 0.000 1.163 38 I CB 1.225 38.929 38.000 -0.494 0.000 1.316 38 I HN 0.667 nan 8.210 nan 0.000 0.454 39 I N 6.465 126.743 120.570 -0.486 0.000 2.336 39 I HA 0.266 4.439 4.170 0.005 0.000 0.292 39 I C -0.183 175.703 176.117 -0.386 0.000 0.991 39 I CA -0.457 60.618 61.300 -0.375 0.000 1.227 39 I CB 0.836 38.659 38.000 -0.294 0.000 1.366 39 I HN 0.549 nan 8.210 nan 0.000 0.466 40 N N 8.057 126.574 118.700 -0.305 0.000 2.707 40 N HA 0.322 5.064 4.740 0.005 0.000 0.235 40 N C -2.749 172.645 175.510 -0.194 0.000 1.028 40 N CA -1.462 51.435 53.050 -0.255 0.000 0.906 40 N CB 1.214 39.567 38.487 -0.223 0.000 1.131 40 N HN 0.213 nan 8.380 nan 0.000 0.509 41 P HA 0.034 nan 4.420 nan 0.000 0.275 41 P C -0.318 176.906 177.300 -0.126 0.000 1.228 41 P CA -0.183 62.822 63.100 -0.157 0.000 0.786 41 P CB 0.855 32.461 31.700 -0.156 0.000 0.927 42 Q N 1.730 121.469 119.800 -0.102 0.000 2.286 42 Q HA 0.098 4.440 4.340 0.005 0.000 0.257 42 Q C -0.074 175.867 176.000 -0.099 0.000 0.941 42 Q CA -0.559 55.196 55.803 -0.081 0.000 0.912 42 Q CB 0.457 29.167 28.738 -0.047 0.000 1.192 42 Q HN 0.301 nan 8.270 nan 0.000 0.410 43 E N 3.053 123.194 120.200 -0.098 0.000 2.608 43 E HA 0.021 4.374 4.350 0.005 0.000 0.259 43 E C 0.724 177.246 176.600 -0.129 0.000 0.951 43 E CA 1.774 58.103 56.400 -0.118 0.000 0.945 43 E CB -0.163 29.487 29.700 -0.083 0.000 0.916 43 E HN 0.832 nan 8.360 nan 0.000 0.477 44 G N 4.638 113.306 108.800 -0.220 0.000 2.205 44 G HA2 -0.298 3.665 3.960 0.005 0.000 0.261 44 G HA3 -0.298 3.665 3.960 0.005 0.000 0.261 44 G C 0.905 175.710 174.900 -0.158 0.000 0.980 44 G CA 0.484 45.458 45.100 -0.210 0.000 0.632 44 G HN 0.502 nan 8.290 nan 0.000 0.533 45 K N -0.324 120.001 120.400 -0.124 0.000 2.361 45 K HA 0.279 4.602 4.320 0.005 0.000 0.194 45 K C 0.719 177.473 176.600 0.256 0.000 1.032 45 K CA -0.024 56.315 56.287 0.088 0.000 1.048 45 K CB 0.006 32.566 32.500 0.100 0.000 0.842 45 K HN 0.690 nan 8.250 nan 0.000 0.526 46 Y N 0.208 120.575 120.300 0.110 0.000 3.108 46 Y HA -0.243 4.309 4.550 0.005 0.000 0.208 46 Y C 0.978 176.974 175.900 0.160 0.000 1.245 46 Y CA 0.448 58.628 58.100 0.132 0.000 1.171 46 Y CB -2.293 36.267 38.460 0.166 0.000 1.331 46 Y HN 0.071 nan 8.280 nan 0.000 0.534 47 G N -0.036 108.779 108.800 0.025 0.000 2.606 47 G HA2 0.662 4.625 3.960 0.005 0.000 0.252 47 G HA3 0.662 4.625 3.960 0.005 0.000 0.252 47 G C -0.201 174.362 174.900 -0.562 0.000 1.206 47 G CA 0.083 45.000 45.100 -0.305 0.000 0.861 47 G HN 0.991 nan 8.290 nan 0.000 0.561 48 A N -0.220 121.953 122.820 -1.079 0.000 2.594 48 A HA 0.620 4.942 4.320 0.005 0.000 0.295 48 A C -0.805 176.392 177.584 -0.647 0.000 1.071 48 A CA -0.493 51.018 52.037 -0.877 0.000 0.685 48 A CB 1.657 19.923 19.000 -1.223 0.000 1.285 48 A HN 1.585 nan 8.150 nan 0.000 0.405 49 V N 1.009 120.749 119.914 -0.290 0.000 2.649 49 V HA 0.669 4.791 4.120 0.005 0.000 0.292 49 V C 0.229 176.319 176.094 -0.006 0.000 1.055 49 V CA 0.558 62.799 62.300 -0.099 0.000 1.023 49 V CB 1.565 33.383 31.823 -0.008 0.000 0.992 49 V HN 1.265 nan 8.190 nan 0.000 0.480 50 S N 7.054 122.822 115.700 0.113 0.000 2.652 50 S HA 0.497 4.970 4.470 0.005 0.000 0.252 50 S C -0.855 173.880 174.600 0.224 0.000 1.219 50 S CA -0.696 57.633 58.200 0.215 0.000 1.151 50 S CB 0.281 63.716 63.200 0.391 0.000 1.080 50 S HN 0.677 nan 8.310 nan 0.000 0.481 51 L N 4.111 125.466 121.223 0.220 0.000 2.369 51 L HA 0.425 4.768 4.340 0.005 0.000 0.279 51 L C 0.173 177.164 176.870 0.200 0.000 1.108 51 L CA -0.471 54.514 54.840 0.242 0.000 0.852 51 L CB 0.425 42.649 42.059 0.275 0.000 1.169 51 L HN 0.427 nan 8.230 nan 0.000 0.452 52 K N 4.914 125.345 120.400 0.051 0.000 2.316 52 K HA 0.236 4.559 4.320 0.005 0.000 0.267 52 K C -0.272 176.249 176.600 -0.133 0.000 1.025 52 K CA -0.475 55.662 56.287 -0.249 0.000 0.896 52 K CB 0.800 32.703 32.500 -0.996 0.000 1.124 52 K HN 0.373 nan 8.250 nan 0.000 0.451 53 R N 4.124 124.547 120.500 -0.128 0.000 2.351 53 R HA 0.066 4.409 4.340 0.005 0.000 0.318 53 R C -0.061 176.006 176.300 -0.388 0.000 1.055 53 R CA 0.441 56.281 56.100 -0.433 0.000 0.968 53 R CB 0.118 30.172 30.300 -0.410 0.000 0.974 53 R HN 0.879 nan 8.270 nan 0.000 0.439 54 N N 0.707 119.180 118.700 -0.378 0.000 2.244 54 N HA -0.126 4.617 4.740 0.005 0.000 0.183 54 N C -0.160 175.236 175.510 -0.190 0.000 1.016 54 N CA 0.742 53.662 53.050 -0.217 0.000 0.866 54 N CB 0.185 38.587 38.487 -0.142 0.000 0.980 54 N HN 0.284 nan 8.380 nan 0.000 0.430 55 S N -0.197 115.356 115.700 -0.244 0.000 2.779 55 S HA 0.578 5.051 4.470 0.005 0.000 0.293 55 S C -0.229 174.219 174.600 -0.254 0.000 1.150 55 S CA -0.081 58.001 58.200 -0.197 0.000 1.057 55 S CB 0.450 63.557 63.200 -0.154 0.000 1.021 55 S HN 0.522 nan 8.310 nan 0.000 0.485 56 G N 3.273 111.933 108.800 -0.233 0.000 2.710 56 G HA2 -0.009 3.954 3.960 0.005 0.000 0.668 56 G HA3 -0.009 3.954 3.960 0.005 0.000 0.668 56 G C -0.614 174.063 174.900 -0.372 0.000 1.320 56 G CA -0.363 44.574 45.100 -0.273 0.000 0.860 56 G HN 1.046 nan 8.290 nan 0.000 0.538 57 S N -0.883 114.570 115.700 -0.411 0.000 2.632 57 S HA 0.855 5.327 4.470 0.005 0.000 0.289 57 S C -0.823 173.365 174.600 -0.686 0.000 1.115 57 S CA -0.560 57.347 58.200 -0.488 0.000 0.889 57 S CB 1.474 64.511 63.200 -0.272 0.000 1.116 57 S HN 0.638 nan 8.310 nan 0.000 0.486 58 F N 1.422 120.987 119.950 -0.642 0.000 2.403 58 F HA 0.621 5.151 4.527 0.005 0.000 0.326 58 F C 0.798 176.161 175.800 -0.729 0.000 1.081 58 F CA -0.702 56.764 58.000 -0.890 0.000 1.041 58 F CB 0.900 38.879 39.000 -1.703 0.000 1.234 58 F HN 0.208 nan 8.300 nan 0.000 0.503 59 R N 0.466 120.880 120.500 -0.142 0.000 2.532 59 R HA 0.534 4.877 4.340 0.005 0.000 0.297 59 R C 0.337 176.784 176.300 0.245 0.000 0.984 59 R CA -0.374 55.747 56.100 0.035 0.000 0.884 59 R CB 1.697 32.003 30.300 0.010 0.000 1.182 59 R HN 0.888 nan 8.270 nan 0.000 0.442 60 G N 2.033 111.046 108.800 0.354 0.000 2.594 60 G HA2 -0.127 3.836 3.960 0.005 0.000 0.297 60 G HA3 -0.127 3.836 3.960 0.005 0.000 0.297 60 G C 0.621 175.763 174.900 0.404 0.000 1.273 60 G CA 0.310 45.594 45.100 0.307 0.000 0.974 60 G HN 1.245 nan 8.290 nan 0.000 0.552 61 G N -1.882 107.036 108.800 0.196 0.000 2.527 61 G HA2 0.331 4.294 3.960 0.005 0.000 0.268 61 G HA3 0.331 4.294 3.960 0.005 0.000 0.268 61 G C 0.463 175.405 174.900 0.069 0.000 1.175 61 G CA 2.038 47.179 45.100 0.069 0.000 0.962 61 G HN 3.013 nan 8.290 nan 0.000 0.560 62 S N -1.300 114.380 115.700 -0.034 0.000 2.579 62 S HA 0.759 5.232 4.470 0.005 0.000 0.272 62 S C -0.956 173.661 174.600 0.028 0.000 1.141 62 S CA -0.728 57.484 58.200 0.019 0.000 0.843 62 S CB 2.189 65.401 63.200 0.020 0.000 1.122 62 S HN 1.152 nan 8.310 nan 0.000 0.468 63 L N 1.917 123.176 121.223 0.061 0.000 2.341 63 L HA 0.698 5.041 4.340 0.005 0.000 0.278 63 L C 0.026 176.896 176.870 0.000 0.000 1.005 63 L CA -0.707 54.207 54.840 0.123 0.000 0.818 63 L CB 1.751 43.942 42.059 0.220 0.000 1.259 63 L HN 0.686 nan 8.230 nan 0.000 0.418 64 R N 4.154 124.629 120.500 -0.041 0.000 2.599 64 R HA 0.717 5.059 4.340 0.005 0.000 0.295 64 R C -1.834 174.490 176.300 0.039 0.000 0.963 64 R CA -0.356 55.573 56.100 -0.285 0.000 0.883 64 R CB 1.861 31.738 30.300 -0.704 0.000 1.171 64 R HN 0.542 nan 8.270 nan 0.000 0.450 65 F N -0.351 119.593 119.950 -0.010 0.000 2.744 65 F HA 0.417 4.947 4.527 0.006 0.000 0.311 65 F C -1.617 174.247 175.800 0.106 0.000 1.144 65 F CA -1.307 56.712 58.000 0.030 0.000 0.938 65 F CB 0.981 40.035 39.000 0.089 0.000 1.292 65 F HN 0.221 nan 8.300 nan 0.000 0.444 66 D N 2.772 123.336 120.400 0.272 0.000 2.198 66 D HA 0.546 5.189 4.640 0.005 0.000 0.245 66 D C -0.832 175.816 176.300 0.581 0.000 1.079 66 D CA 0.012 54.181 54.000 0.281 0.000 0.854 66 D CB 1.961 42.803 40.800 0.071 0.000 1.148 66 D HN 0.828 nan 8.370 nan 0.000 0.456 67 M N 1.938 121.944 119.600 0.676 0.000 2.433 67 M HA 0.347 4.830 4.480 0.005 0.000 0.290 67 M C -1.838 174.691 176.300 0.382 0.000 1.173 67 M CA -0.713 54.958 55.300 0.617 0.000 0.905 67 M CB 2.414 35.403 32.600 0.648 0.000 1.692 67 M HN 0.296 nan 8.290 nan 0.000 0.462 68 K N 2.738 123.193 120.400 0.091 0.000 2.385 68 K HA 0.781 5.104 4.320 0.005 0.000 0.248 68 K C -1.735 174.979 176.600 0.189 0.000 0.955 68 K CA -0.811 55.422 56.287 -0.089 0.000 0.816 68 K CB 2.002 34.134 32.500 -0.613 0.000 1.250 68 K HN 0.801 nan 8.250 nan 0.000 0.434 69 N N 1.158 119.963 118.700 0.174 0.000 2.827 69 N HA 0.019 4.762 4.740 0.005 0.000 0.248 69 N C -0.654 174.961 175.510 0.174 0.000 1.074 69 N CA -0.646 52.554 53.050 0.250 0.000 1.042 69 N CB 1.464 40.050 38.487 0.165 0.000 1.684 69 N HN 0.841 nan 8.380 nan 0.000 0.542 70 E N 0.608 120.932 120.200 0.206 0.000 2.208 70 E HA 0.081 4.433 4.350 0.005 0.000 0.193 70 E C 0.890 177.532 176.600 0.070 0.000 0.988 70 E CA 0.959 57.436 56.400 0.128 0.000 0.828 70 E CB 0.215 29.999 29.700 0.140 0.000 0.763 70 E HN 0.671 nan 8.360 nan 0.000 0.478 71 G N 0.157 108.993 108.800 0.061 0.000 3.015 71 G HA2 0.371 4.334 3.960 0.005 0.000 0.281 71 G HA3 0.371 4.334 3.960 0.005 0.000 0.281 71 G C -1.155 173.769 174.900 0.040 0.000 1.386 71 G CA -0.851 44.272 45.100 0.039 0.000 0.959 71 G HN -0.142 nan 8.290 nan 0.000 0.522 72 K N -0.480 119.940 120.400 0.032 0.000 2.448 72 K HA 0.354 4.677 4.320 0.005 0.000 0.278 72 K C -0.652 175.964 176.600 0.025 0.000 1.009 72 K CA 0.092 56.396 56.287 0.027 0.000 0.995 72 K CB 1.255 33.769 32.500 0.024 0.000 0.917 72 K HN 0.107 nan 8.250 nan 0.000 0.481 73 V N 3.953 123.878 119.914 0.017 0.000 2.444 73 V HA 0.190 4.313 4.120 0.005 0.000 0.294 73 V C -0.207 175.879 176.094 -0.013 0.000 1.022 73 V CA -0.849 61.462 62.300 0.018 0.000 0.850 73 V CB 1.454 33.307 31.823 0.049 0.000 0.992 73 V HN 0.639 nan 8.190 nan 0.000 0.426 74 K N 5.318 125.705 120.400 -0.021 0.000 2.227 74 K HA 0.496 4.819 4.320 0.005 0.000 0.280 74 K C -0.879 175.645 176.600 -0.127 0.000 1.041 74 K CA -0.594 55.657 56.287 -0.061 0.000 0.905 74 K CB 0.749 33.228 32.500 -0.036 0.000 1.068 74 K HN 0.482 nan 8.250 nan 0.000 0.470 75 I N 6.379 126.838 120.570 -0.186 0.000 2.336 75 I HA 0.288 4.461 4.170 0.005 0.000 0.292 75 I C -0.404 175.550 176.117 -0.272 0.000 0.991 75 I CA -0.722 60.376 61.300 -0.336 0.000 1.227 75 I CB 0.727 38.541 38.000 -0.310 0.000 1.366 75 I HN 0.541 nan 8.210 nan 0.000 0.466 76 L N 6.804 127.854 121.223 -0.288 0.000 2.333 76 L HA 0.772 5.114 4.340 0.005 0.000 0.263 76 L C -0.076 176.648 176.870 -0.243 0.000 1.014 76 L CA -0.903 53.808 54.840 -0.215 0.000 0.820 76 L CB 1.968 43.953 42.059 -0.123 0.000 1.352 76 L HN 0.437 nan 8.230 nan 0.000 0.421 77 V N -2.363 117.396 119.914 -0.258 0.000 2.960 77 V HA 0.831 4.954 4.120 0.005 0.000 0.315 77 V C -0.875 175.109 176.094 -0.183 0.000 1.087 77 V CA -0.524 61.605 62.300 -0.285 0.000 0.982 77 V CB 2.019 33.398 31.823 -0.741 0.000 1.039 77 V HN 0.836 nan 8.190 nan 0.000 0.437 78 E N 1.669 121.894 120.200 0.042 0.000 2.367 78 E HA 0.374 4.727 4.350 0.005 0.000 0.273 78 E C -1.412 175.370 176.600 0.303 0.000 0.903 78 E CA -0.814 55.661 56.400 0.126 0.000 0.764 78 E CB 2.342 32.119 29.700 0.128 0.000 1.252 78 E HN 0.767 nan 8.360 nan 0.000 0.446 79 N N 1.642 120.555 118.700 0.355 0.000 2.485 79 N HA 0.024 4.767 4.740 0.005 0.000 0.243 79 N C 0.529 176.152 175.510 0.188 0.000 0.987 79 N CA 0.025 53.249 53.050 0.290 0.000 0.940 79 N CB 1.272 39.940 38.487 0.303 0.000 1.122 79 N HN 0.570 nan 8.380 nan 0.000 0.509 80 S N 2.571 118.353 115.700 0.137 0.000 2.423 80 S HA -0.147 4.326 4.470 0.005 0.000 0.231 80 S C 1.455 176.138 174.600 0.138 0.000 1.014 80 S CA 0.863 59.153 58.200 0.150 0.000 0.965 80 S CB -0.102 63.167 63.200 0.117 0.000 0.785 80 S HN 0.746 nan 8.310 nan 0.000 0.495 81 E N 1.606 121.865 120.200 0.098 0.000 2.072 81 E HA -0.034 4.319 4.350 0.005 0.000 0.191 81 E C 1.892 178.537 176.600 0.074 0.000 0.985 81 E CA 1.051 57.496 56.400 0.075 0.000 0.801 81 E CB -0.400 29.326 29.700 0.044 0.000 0.750 81 E HN 0.700 nan 8.360 nan 0.000 0.452 82 A N 0.467 123.338 122.820 0.085 0.000 2.238 82 A HA 0.022 4.345 4.320 0.005 0.000 0.210 82 A C 0.548 178.189 177.584 0.096 0.000 1.179 82 A CA 0.707 52.793 52.037 0.082 0.000 0.827 82 A CB 0.092 19.143 19.000 0.084 0.000 0.856 82 A HN 0.429 nan 8.150 nan 0.000 0.488 83 D N -0.552 119.916 120.400 0.113 0.000 2.689 83 D HA -0.174 4.469 4.640 0.005 0.000 0.237 83 D C -0.179 176.189 176.300 0.113 0.000 1.148 83 D CA 1.319 55.385 54.000 0.110 0.000 0.656 83 D CB -1.135 39.712 40.800 0.077 0.000 1.050 83 D HN 0.637 nan 8.370 nan 0.000 0.426 84 E N 0.595 120.894 120.200 0.164 0.000 2.171 84 E HA 0.489 4.842 4.350 0.005 0.000 0.271 84 E C -0.267 176.437 176.600 0.174 0.000 0.916 84 E CA -0.827 55.693 56.400 0.200 0.000 0.774 84 E CB 0.818 30.704 29.700 0.311 0.000 1.128 84 E HN 0.343 nan 8.360 nan 0.000 0.403 85 K N 2.800 123.239 120.400 0.064 0.000 2.221 85 K HA 0.655 4.978 4.320 0.005 0.000 0.243 85 K C -1.189 175.314 176.600 -0.162 0.000 0.968 85 K CA -0.936 55.312 56.287 -0.065 0.000 0.846 85 K CB 1.569 34.046 32.500 -0.038 0.000 1.141 85 K HN 0.419 nan 8.250 nan 0.000 0.434 86 F N 0.849 120.494 119.950 -0.509 0.000 2.607 86 F HA 0.206 4.735 4.527 0.003 0.000 0.322 86 F C -1.141 174.438 175.800 -0.369 0.000 1.176 86 F CA -0.619 57.053 58.000 -0.547 0.000 0.977 86 F CB 2.190 40.495 39.000 -1.159 0.000 1.242 86 F HN 0.803 nan 8.300 nan 0.000 0.465 87 E N 4.978 124.755 120.200 -0.705 0.000 2.180 87 E HA 0.295 4.648 4.350 0.005 0.000 0.283 87 E C -0.253 175.955 176.600 -0.653 0.000 1.061 87 E CA -0.248 55.835 56.400 -0.528 0.000 0.861 87 E CB 1.271 30.741 29.700 -0.383 0.000 1.056 87 E HN 0.694 nan 8.360 nan 0.000 0.407 88 V N 3.676 123.414 119.914 -0.293 0.000 2.379 88 V HA 0.013 4.136 4.120 0.005 0.000 0.243 88 V C 0.572 176.601 176.094 -0.109 0.000 1.035 88 V CA 1.162 63.401 62.300 -0.103 0.000 1.035 88 V CB -0.204 31.596 31.823 -0.039 0.000 0.673 88 V HN 0.740 nan 8.190 nan 0.000 0.457 89 E N -1.880 118.245 120.200 -0.124 0.000 2.389 89 E HA 0.348 4.701 4.350 0.005 0.000 0.281 89 E C -1.250 175.293 176.600 -0.095 0.000 1.072 89 E CA -0.321 56.026 56.400 -0.089 0.000 0.845 89 E CB 1.647 31.319 29.700 -0.046 0.000 1.239 89 E HN 0.071 nan 8.360 nan 0.000 0.434 90 T N 2.921 117.429 114.554 -0.076 0.000 2.779 90 T HA 0.618 4.971 4.350 0.005 0.000 0.280 90 T C -0.224 174.444 174.700 -0.054 0.000 0.987 90 T CA -0.411 61.653 62.100 -0.061 0.000 0.966 90 T CB 0.189 69.029 68.868 -0.046 0.000 0.933 90 T HN 0.313 nan 8.240 nan 0.000 0.442 91 I N 2.375 122.905 120.570 -0.067 0.000 2.377 91 I HA 0.314 4.487 4.170 0.005 0.000 0.293 91 I C 0.755 176.861 176.117 -0.018 0.000 0.987 91 I CA -0.598 60.650 61.300 -0.088 0.000 1.185 91 I CB 1.716 39.566 38.000 -0.248 0.000 1.341 91 I HN 0.525 nan 8.210 nan 0.000 0.455 92 S N 6.608 122.320 115.700 0.021 0.000 2.600 92 S HA 0.253 4.726 4.470 0.005 0.000 0.265 92 S C -2.241 172.397 174.600 0.064 0.000 1.325 92 S CA -0.831 57.394 58.200 0.042 0.000 1.002 92 S CB 0.402 63.629 63.200 0.046 0.000 0.921 92 S HN 0.382 nan 8.310 nan 0.000 0.554 93 P HA 0.183 nan 4.420 nan 0.000 0.268 93 P C -0.933 176.407 177.300 0.067 0.000 1.208 93 P CA -0.031 63.106 63.100 0.062 0.000 0.777 93 P CB 0.544 32.271 31.700 0.045 0.000 0.875 94 S N 0.623 116.361 115.700 0.062 0.000 2.566 94 S HA 0.298 4.770 4.470 0.005 0.000 0.273 94 S C -0.081 174.499 174.600 -0.033 0.000 1.157 94 S CA -0.630 57.590 58.200 0.033 0.000 0.938 94 S CB 0.600 63.845 63.200 0.074 0.000 1.087 94 S HN 0.464 nan 8.310 nan 0.000 0.474 95 D N 2.228 122.589 120.400 -0.065 0.000 2.340 95 D HA 0.200 4.843 4.640 0.005 0.000 0.220 95 D C 0.090 176.271 176.300 -0.200 0.000 1.039 95 D CA 0.415 54.332 54.000 -0.139 0.000 0.866 95 D CB 0.204 40.945 40.800 -0.098 0.000 0.913 95 D HN 0.320 nan 8.370 nan 0.000 0.523 96 E N -0.383 119.725 120.200 -0.153 0.000 2.343 96 E HA 0.263 4.616 4.350 0.005 0.000 0.270 96 E C -0.872 175.658 176.600 -0.117 0.000 0.895 96 E CA -1.034 55.279 56.400 -0.146 0.000 0.767 96 E CB 0.837 30.505 29.700 -0.054 0.000 1.248 96 E HN 0.041 nan 8.360 nan 0.000 0.440 97 Y N 0.072 120.342 120.300 -0.051 0.000 2.610 97 Y HA 0.173 4.726 4.550 0.004 0.000 0.332 97 Y C 0.543 176.423 175.900 -0.034 0.000 1.201 97 Y CA 0.325 58.423 58.100 -0.004 0.000 1.465 97 Y CB 0.470 38.930 38.460 -0.000 0.000 1.283 97 Y HN 0.042 nan 8.280 nan 0.000 0.563 98 V N 2.867 122.858 119.914 0.128 0.000 2.656 98 V HA 0.308 4.431 4.120 0.005 0.000 0.307 98 V C -0.289 175.624 176.094 -0.301 0.000 1.051 98 V CA -1.117 61.084 62.300 -0.165 0.000 0.893 98 V CB 2.306 33.926 31.823 -0.338 0.000 0.999 98 V HN 0.734 nan 8.190 nan 0.000 0.426 99 T N 4.479 118.803 114.554 -0.382 0.000 2.749 99 T HA 0.533 4.885 4.350 0.005 0.000 0.295 99 T C -0.846 173.452 174.700 -0.669 0.000 0.936 99 T CA 0.172 62.041 62.100 -0.385 0.000 1.060 99 T CB -0.014 68.708 68.868 -0.243 0.000 0.904 99 T HN 0.408 nan 8.240 nan 0.000 0.500 100 Y N 2.362 122.377 120.300 -0.474 0.000 2.387 100 Y HA 0.623 5.175 4.550 0.004 0.000 0.336 100 Y C 0.381 175.915 175.900 -0.611 0.000 1.067 100 Y CA -1.326 56.436 58.100 -0.563 0.000 1.114 100 Y CB 1.189 39.164 38.460 -0.810 0.000 1.208 100 Y HN 0.459 nan 8.280 nan 0.000 0.458 101 I N 5.104 125.502 120.570 -0.286 0.000 2.476 101 I HA 0.341 4.514 4.170 0.005 0.000 0.281 101 I C -1.326 174.690 176.117 -0.167 0.000 1.040 101 I CA -0.401 60.692 61.300 -0.344 0.000 1.094 101 I CB 1.172 38.919 38.000 -0.421 0.000 1.219 101 I HN 0.367 nan 8.210 nan 0.000 0.450 102 L N 4.941 126.099 121.223 -0.109 0.000 2.333 102 L HA 0.494 4.837 4.340 0.005 0.000 0.280 102 L C -0.398 176.481 176.870 0.015 0.000 1.004 102 L CA -0.864 53.968 54.840 -0.013 0.000 0.820 102 L CB 1.863 43.947 42.059 0.041 0.000 1.247 102 L HN 0.454 nan 8.230 nan 0.000 0.416 103 D N 2.269 122.689 120.400 0.034 0.000 2.424 103 D HA 0.145 4.788 4.640 0.005 0.000 0.244 103 D C -0.385 175.970 176.300 0.092 0.000 1.134 103 D CA 0.138 54.173 54.000 0.059 0.000 0.881 103 D CB 2.495 43.331 40.800 0.061 0.000 1.191 103 D HN 0.064 nan 8.370 nan 0.000 0.445 104 V N 3.310 123.282 119.914 0.096 0.000 2.293 104 V HA 0.052 4.175 4.120 0.005 0.000 0.275 104 V C 0.329 176.448 176.094 0.041 0.000 1.021 104 V CA -0.496 61.851 62.300 0.078 0.000 0.815 104 V CB 1.315 33.157 31.823 0.030 0.000 1.025 104 V HN 0.366 nan 8.190 nan 0.000 0.448 105 D N 2.669 123.095 120.400 0.044 0.000 2.339 105 D HA 0.091 4.734 4.640 0.005 0.000 0.217 105 D C 0.442 176.631 176.300 -0.186 0.000 1.050 105 D CA 0.069 54.083 54.000 0.023 0.000 0.856 105 D CB 0.126 41.028 40.800 0.169 0.000 0.922 105 D HN 0.396 nan 8.370 nan 0.000 0.518 106 F N 2.479 121.862 119.950 -0.946 0.000 2.602 106 F HA 0.021 4.551 4.527 0.004 0.000 0.367 106 F C 0.918 176.518 175.800 -0.333 0.000 1.126 106 F CA -0.682 56.712 58.000 -1.011 0.000 1.321 106 F CB 0.787 39.082 39.000 -1.175 0.000 1.094 106 F HN -0.110 nan 8.300 nan 0.000 0.594 107 D N 3.996 124.131 120.400 -0.440 0.000 2.501 107 D HA 0.183 4.825 4.640 0.005 0.000 0.226 107 D C -0.358 175.654 176.300 -0.480 0.000 1.198 107 D CA 0.145 53.945 54.000 -0.334 0.000 0.830 107 D CB -0.512 40.194 40.800 -0.157 0.000 1.014 107 D HN 0.352 nan 8.370 nan 0.000 0.496 108 L N -0.093 120.552 121.223 -0.964 0.000 2.319 108 L HA 0.554 4.897 4.340 0.005 0.000 0.267 108 L C -2.313 174.303 176.870 -0.423 0.000 1.011 108 L CA -2.532 51.891 54.840 -0.696 0.000 0.818 108 L CB 2.060 43.648 42.059 -0.784 0.000 1.316 108 L HN -0.267 nan 8.230 nan 0.000 0.432 109 P HA 0.081 nan 4.420 nan 0.000 0.269 109 P C -1.300 176.106 177.300 0.177 0.000 1.215 109 P CA 0.102 63.183 63.100 -0.032 0.000 0.780 109 P CB 0.282 31.929 31.700 -0.087 0.000 0.898 110 F N -0.504 119.526 119.950 0.133 0.000 2.551 110 F HA 0.557 5.086 4.527 0.004 0.000 0.316 110 F C 0.287 176.166 175.800 0.132 0.000 1.089 110 F CA -0.908 57.216 58.000 0.206 0.000 0.915 110 F CB 1.529 40.705 39.000 0.293 0.000 1.186 110 F HN 0.259 nan 8.300 nan 0.000 0.456 111 D N 0.964 121.487 120.400 0.205 0.000 2.500 111 D HA 0.165 4.808 4.640 0.005 0.000 0.217 111 D C -0.092 176.274 176.300 0.110 0.000 1.159 111 D CA -0.087 53.938 54.000 0.042 0.000 0.828 111 D CB 0.443 41.179 40.800 -0.107 0.000 1.039 111 D HN 0.587 nan 8.370 nan 0.000 0.512 112 R N 0.441 121.077 120.500 0.227 0.000 2.621 112 R HA 0.669 5.012 4.340 0.005 0.000 0.292 112 R C -0.773 175.672 176.300 0.242 0.000 0.969 112 R CA -0.634 55.571 56.100 0.174 0.000 0.887 112 R CB 2.600 32.962 30.300 0.105 0.000 1.180 112 R HN -0.036 nan 8.270 nan 0.000 0.450 113 I N 2.456 123.144 120.570 0.196 0.000 2.418 113 I HA 0.295 4.468 4.170 0.005 0.000 0.287 113 I C -0.949 175.156 176.117 -0.020 0.000 1.008 113 I CA -0.773 60.562 61.300 0.058 0.000 1.104 113 I CB 1.993 40.058 38.000 0.108 0.000 1.264 113 I HN 0.381 nan 8.210 nan 0.000 0.438 114 D N 6.322 126.607 120.400 -0.193 0.000 2.362 114 D HA 0.487 5.130 4.640 0.005 0.000 0.247 114 D C -0.993 175.038 176.300 -0.447 0.000 1.050 114 D CA -0.106 53.808 54.000 -0.143 0.000 0.839 114 D CB 1.947 42.746 40.800 -0.002 0.000 1.283 114 D HN 0.114 nan 8.370 nan 0.000 0.477 115 F N 1.208 121.071 119.950 -0.146 0.000 2.434 115 F HA 0.291 4.820 4.527 0.005 0.000 0.355 115 F C 0.456 176.141 175.800 -0.192 0.000 1.115 115 F CA -0.785 57.108 58.000 -0.178 0.000 1.010 115 F CB 1.638 40.518 39.000 -0.200 0.000 1.234 115 F HN 0.041 nan 8.300 nan 0.000 0.439 116 Q N 1.884 121.668 119.800 -0.026 0.000 2.337 116 Q HA 0.250 4.593 4.340 0.005 0.000 0.266 116 Q C -1.058 174.938 176.000 -0.007 0.000 1.023 116 Q CA -0.913 54.858 55.803 -0.053 0.000 0.829 116 Q CB 1.771 30.525 28.738 0.027 0.000 1.306 116 Q HN 0.532 nan 8.270 nan 0.000 0.449 117 D N 2.968 123.354 120.400 -0.023 0.000 2.489 117 D HA 0.140 4.783 4.640 0.005 0.000 0.237 117 D C 0.647 177.004 176.300 0.095 0.000 1.212 117 D CA 0.372 54.372 54.000 -0.000 0.000 1.058 117 D CB 0.422 41.185 40.800 -0.061 0.000 1.098 117 D HN 0.647 nan 8.370 nan 0.000 0.509 118 A N 4.690 127.570 122.820 0.101 0.000 1.908 118 A HA -0.098 4.225 4.320 0.005 0.000 0.218 118 A C -0.321 177.413 177.584 0.249 0.000 1.181 118 A CA 0.871 53.005 52.037 0.160 0.000 0.627 118 A CB -1.046 17.999 19.000 0.075 0.000 0.818 118 A HN 0.490 nan 8.150 nan 0.000 0.445 119 P HA 0.135 nan 4.420 nan 0.000 0.231 119 P C 0.974 178.283 177.300 0.016 0.000 1.168 119 P CA 1.208 64.384 63.100 0.127 0.000 0.779 119 P CB -0.046 31.679 31.700 0.043 0.000 0.844 120 G N -0.021 108.661 108.800 -0.196 0.000 2.160 120 G HA2 -0.253 3.710 3.960 0.005 0.000 0.251 120 G HA3 -0.253 3.710 3.960 0.005 0.000 0.251 120 G C 0.727 175.402 174.900 -0.375 0.000 1.008 120 G CA 0.178 44.858 45.100 -0.699 0.000 0.724 120 G HN 0.289 nan 8.290 nan 0.000 0.514 121 N N 0.320 118.910 118.700 -0.184 0.000 2.280 121 N HA 0.297 5.040 4.740 0.005 0.000 0.192 121 N C 1.783 177.232 175.510 -0.102 0.000 1.109 121 N CA 1.179 54.158 53.050 -0.118 0.000 0.855 121 N CB 0.337 38.786 38.487 -0.063 0.000 0.974 121 N HN 1.458 nan 8.380 nan 0.000 0.482 122 G N 0.986 109.714 108.800 -0.119 0.000 2.143 122 G HA2 -0.228 3.735 3.960 0.005 0.000 0.249 122 G HA3 -0.228 3.735 3.960 0.005 0.000 0.249 122 G C -0.459 174.385 174.900 -0.094 0.000 0.981 122 G CA -0.233 44.802 45.100 -0.108 0.000 0.665 122 G HN 0.249 nan 8.290 nan 0.000 0.528 123 D N 0.627 120.984 120.400 -0.072 0.000 2.488 123 D HA 0.209 4.851 4.640 0.005 0.000 0.238 123 D C 1.231 177.476 176.300 -0.092 0.000 1.138 123 D CA 0.359 54.332 54.000 -0.046 0.000 0.873 123 D CB 0.577 41.372 40.800 -0.008 0.000 1.183 123 D HN 0.416 nan 8.370 nan 0.000 0.458 124 R N 1.587 122.015 120.500 -0.120 0.000 2.615 124 R HA 0.560 4.903 4.340 0.005 0.000 0.270 124 R C 0.012 176.135 176.300 -0.295 0.000 1.081 124 R CA -0.365 55.527 56.100 -0.347 0.000 1.154 124 R CB 0.859 30.784 30.300 -0.625 0.000 1.063 124 R HN 0.379 nan 8.270 nan 0.000 0.519 125 I N 0.959 121.252 120.570 -0.462 0.000 2.533 125 I HA 0.344 4.516 4.170 0.005 0.000 0.290 125 I C -0.742 175.215 176.117 -0.267 0.000 1.056 125 I CA -0.611 60.591 61.300 -0.163 0.000 1.057 125 I CB 1.949 39.878 38.000 -0.119 0.000 1.240 125 I HN 0.350 nan 8.210 nan 0.000 0.423 126 W N 6.663 127.930 121.300 -0.054 0.000 2.656 126 W HA 0.605 5.267 4.660 0.004 0.000 0.327 126 W C -0.966 175.633 176.519 0.133 0.000 1.041 126 W CA -0.617 56.740 57.345 0.020 0.000 1.229 126 W CB 2.307 31.766 29.460 -0.002 0.000 1.397 126 W HN 0.082 nan 8.180 nan 0.000 0.479 127 I N 2.977 123.741 120.570 0.323 0.000 2.582 127 I HA 0.441 4.613 4.170 0.005 0.000 0.292 127 I C -0.265 176.094 176.117 0.403 0.000 1.066 127 I CA -1.125 60.338 61.300 0.272 0.000 1.053 127 I CB 2.210 40.159 38.000 -0.085 0.000 1.241 127 I HN 0.374 nan 8.210 nan 0.000 0.421 128 K N 3.906 124.500 120.400 0.324 0.000 2.480 128 K HA 0.463 4.786 4.320 0.005 0.000 0.258 128 K C -0.559 176.065 176.600 0.040 0.000 0.990 128 K CA -0.912 55.522 56.287 0.245 0.000 0.857 128 K CB 1.699 34.208 32.500 0.015 0.000 1.384 128 K HN 0.490 nan 8.250 nan 0.000 0.446 129 N N 1.002 119.672 118.700 -0.049 0.000 2.727 129 N HA -0.195 4.548 4.740 0.005 0.000 0.251 129 N C -1.145 174.273 175.510 -0.153 0.000 1.040 129 N CA 0.427 53.415 53.050 -0.103 0.000 0.712 129 N CB -1.074 37.381 38.487 -0.052 0.000 0.912 129 N HN 0.414 nan 8.380 nan 0.000 0.545 130 L N 0.265 121.212 121.223 -0.461 0.000 2.281 130 L HA 0.500 4.843 4.340 0.005 0.000 0.285 130 L C -0.342 176.432 176.870 -0.159 0.000 1.074 130 L CA -0.348 54.289 54.840 -0.338 0.000 0.817 130 L CB 1.432 43.034 42.059 -0.762 0.000 1.168 130 L HN 0.009 nan 8.230 nan 0.000 0.434 131 V N 4.909 124.851 119.914 0.047 0.000 2.760 131 V HA 0.384 4.507 4.120 0.005 0.000 0.309 131 V C -0.679 175.536 176.094 0.201 0.000 1.077 131 V CA -0.779 61.618 62.300 0.160 0.000 0.910 131 V CB 1.654 33.673 31.823 0.326 0.000 1.008 131 V HN 0.790 nan 8.190 nan 0.000 0.424 132 H N 2.411 121.505 119.070 0.041 0.000 2.458 132 H HA 0.642 5.201 4.556 0.005 0.000 0.330 132 H C -0.840 174.519 175.328 0.051 0.000 1.111 132 H CA -0.074 55.950 56.048 -0.040 0.000 1.245 132 H CB 2.040 31.506 29.762 -0.494 0.000 1.456 132 H HN 0.692 nan 8.280 nan 0.000 0.488 133 S N 2.239 117.559 115.700 -0.634 0.000 2.503 133 S HA 0.127 4.600 4.470 0.005 0.000 0.301 133 S C 1.143 175.231 174.600 -0.853 0.000 1.087 133 S CA -0.149 57.611 58.200 -0.732 0.000 1.042 133 S CB 1.122 63.943 63.200 -0.633 0.000 1.043 133 S HN 0.817 nan 8.310 nan 0.000 0.489 134 T N 1.623 115.904 114.554 -0.454 0.000 3.072 134 T HA 0.220 4.573 4.350 0.005 0.000 0.266 134 T C 0.980 175.594 174.700 -0.143 0.000 1.127 134 T CA 0.452 62.459 62.100 -0.154 0.000 1.107 134 T CB -0.471 68.387 68.868 -0.017 0.000 0.910 134 T HN 0.660 nan 8.240 nan 0.000 0.513 135 G N 1.339 110.001 108.800 -0.230 0.000 2.535 135 G HA2 0.499 4.462 3.960 0.005 0.000 0.303 135 G HA3 0.499 4.462 3.960 0.005 0.000 0.303 135 G C -0.098 174.769 174.900 -0.054 0.000 1.237 135 G CA -0.345 44.679 45.100 -0.125 0.000 0.986 135 G HN 0.522 nan 8.290 nan 0.000 0.494 136 S N -1.077 114.624 115.700 0.000 0.000 2.614 136 S HA 0.449 4.922 4.470 0.005 0.000 0.265 136 S C 1.674 176.325 174.600 0.086 0.000 1.303 136 S CA 0.320 58.542 58.200 0.038 0.000 1.000 136 S CB 1.375 64.596 63.200 0.036 0.000 0.935 136 S HN 1.279 nan 8.310 nan 0.000 0.551 137 A N 0.932 123.794 122.820 0.069 0.000 1.902 137 A HA -0.087 4.236 4.320 0.005 0.000 0.217 137 A C 1.747 179.387 177.584 0.095 0.000 1.181 137 A CA 1.936 54.012 52.037 0.065 0.000 0.623 137 A CB -1.381 17.617 19.000 -0.003 0.000 0.818 137 A HN 0.931 nan 8.150 nan 0.000 0.443 138 D N -0.282 120.158 120.400 0.067 0.000 2.218 138 D HA -0.088 4.555 4.640 0.005 0.000 0.204 138 D C 0.666 177.016 176.300 0.084 0.000 0.976 138 D CA 1.134 55.172 54.000 0.062 0.000 0.853 138 D CB -0.036 40.789 40.800 0.041 0.000 0.939 138 D HN 0.355 nan 8.370 nan 0.000 0.481 139 D N -1.012 119.447 120.400 0.097 0.000 2.328 139 D HA -0.003 4.640 4.640 0.005 0.000 0.221 139 D C -0.174 176.214 176.300 0.146 0.000 1.072 139 D CA -0.169 53.886 54.000 0.091 0.000 0.850 139 D CB -0.114 40.716 40.800 0.049 0.000 0.922 139 D HN 0.175 nan 8.370 nan 0.000 0.516 140 F N 1.682 121.664 119.950 0.053 0.000 2.467 140 F HA 0.189 4.718 4.527 0.003 0.000 0.362 140 F C -0.116 175.753 175.800 0.116 0.000 1.090 140 F CA -0.385 57.691 58.000 0.125 0.000 1.202 140 F CB 0.677 39.720 39.000 0.071 0.000 1.113 140 F HN -0.364 nan 8.300 nan 0.000 0.541 141 V N 5.729 125.606 119.914 -0.062 0.000 2.487 141 V HA 0.172 4.295 4.120 0.005 0.000 0.298 141 V C -0.434 175.448 176.094 -0.355 0.000 1.028 141 V CA -1.173 61.065 62.300 -0.103 0.000 0.860 141 V CB 1.454 33.193 31.823 -0.141 0.000 0.991 141 V HN 0.554 nan 8.190 nan 0.000 0.427 142 D N 5.740 126.110 120.400 -0.051 0.000 2.531 142 D HA 0.107 4.750 4.640 0.005 0.000 0.239 142 D C -2.178 173.946 176.300 -0.293 0.000 1.144 142 D CA -0.435 53.537 54.000 -0.046 0.000 0.869 142 D CB 1.142 41.963 40.800 0.034 0.000 1.160 142 D HN 0.315 nan 8.370 nan 0.000 0.484 143 P HA -0.000 nan 4.420 nan 0.000 0.265 143 P C 1.339 178.493 177.300 -0.244 0.000 1.187 143 P CA -0.078 62.805 63.100 -0.361 0.000 0.766 143 P CB 0.390 31.941 31.700 -0.249 0.000 0.820 144 I N 1.264 121.663 120.570 -0.286 0.000 2.423 144 I HA -0.309 3.864 4.170 0.005 0.000 0.254 144 I C 1.393 177.378 176.117 -0.220 0.000 1.151 144 I CA 2.092 63.191 61.300 -0.334 0.000 1.421 144 I CB -0.963 36.672 38.000 -0.609 0.000 1.079 144 I HN 0.256 nan 8.210 nan 0.000 0.431 145 N N 2.034 120.643 118.700 -0.151 0.000 2.364 145 N HA -0.162 4.580 4.740 0.005 0.000 0.183 145 N C 1.739 177.214 175.510 -0.059 0.000 1.022 145 N CA 1.194 54.203 53.050 -0.070 0.000 0.883 145 N CB -0.566 37.898 38.487 -0.038 0.000 0.965 145 N HN 0.468 nan 8.380 nan 0.000 0.438 146 L N 0.011 121.184 121.223 -0.083 0.000 2.291 146 L HA 0.051 4.394 4.340 0.005 0.000 0.214 146 L C 0.531 177.319 176.870 -0.137 0.000 1.120 146 L CA 0.489 55.274 54.840 -0.091 0.000 0.799 146 L CB -0.448 41.567 42.059 -0.072 0.000 0.925 146 L HN 0.342 nan 8.230 nan 0.000 0.446 147 E N -0.387 119.747 120.200 -0.110 0.000 2.415 147 E HA -0.081 4.272 4.350 0.005 0.000 0.262 147 E C 0.820 177.362 176.600 -0.095 0.000 1.038 147 E CA -0.238 56.100 56.400 -0.103 0.000 0.921 147 E CB 0.520 30.185 29.700 -0.059 0.000 0.950 147 E HN 0.208 nan 8.360 nan 0.000 0.438 148 H N 1.564 120.600 119.070 -0.057 0.000 2.426 148 H HA -0.123 4.436 4.556 0.005 0.000 0.298 148 H C 0.947 176.347 175.328 0.121 0.000 1.107 148 H CA 1.547 57.608 56.048 0.022 0.000 1.298 148 H CB 0.108 29.894 29.762 0.040 0.000 1.377 148 H HN 0.590 nan 8.280 nan 0.000 0.519 149 H N -2.093 117.081 119.070 0.174 0.000 3.393 149 H HA 0.393 4.952 4.556 0.005 0.000 0.302 149 H C -1.238 174.208 175.328 0.196 0.000 1.650 149 H CA -0.809 55.327 56.048 0.147 0.000 1.208 149 H CB 1.804 31.645 29.762 0.131 0.000 1.770 149 H HN 0.146 nan 8.280 nan 0.000 0.662 150 H N 0.270 119.443 119.070 0.172 0.000 3.240 150 H HA 0.207 4.766 4.556 0.005 0.000 0.329 150 H C -1.867 173.631 175.328 0.283 0.000 1.024 150 H CA -0.340 55.766 56.048 0.096 0.000 1.487 150 H CB 0.615 30.399 29.762 0.038 0.000 1.909 150 H HN 0.697 nan 8.280 nan 0.000 0.465 151 H N 4.583 123.649 119.070 -0.007 0.000 2.623 151 H HA 0.145 4.704 4.556 0.005 0.000 0.299 151 H C -0.746 174.533 175.328 -0.082 0.000 1.052 151 H CA -0.673 55.405 56.048 0.049 0.000 1.231 151 H CB 0.244 30.136 29.762 0.216 0.000 1.389 151 H HN 0.815 nan 8.280 nan 0.000 0.469 152 H N 4.238 122.996 119.070 -0.520 0.000 2.886 152 H HA 0.087 4.646 4.556 0.004 0.000 0.329 152 H C -0.422 174.972 175.328 0.109 0.000 1.044 152 H CA 0.514 56.389 56.048 -0.289 0.000 1.456 152 H CB 0.254 29.942 29.762 -0.123 0.000 1.464 152 H HN 0.636 nan 8.280 nan 0.000 0.573 153 H N 0.000 118.739 119.070 -0.551 0.000 2.539 153 H HA 0.000 4.559 4.556 0.005 0.000 0.296 153 H CA 0.000 55.887 56.048 -0.269 0.000 1.023 153 H CB 0.000 29.675 29.762 -0.144 0.000 1.292 153 H HN 0.000 nan 8.280 nan 0.000 0.496