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 3km3_1_A DATA FIRST_RESID -2 DATA SEQUENCE PGSMSVMPDH WIKERALKDG MISPFVDHKE GTGVLSYGLS SYGYDARLDN DATA SEQUENCE KFKIFANTHS VVVDPKNFSQ DSFVDREGDF CIIPPNSFML AKTVEYFNIP DATA SEQUENCE RDVMVVCVGK STYARCGIVV NVTPLEPGWS GYVTLEFSNT SPLPVKVYAF DATA SEQUENCE EGACQFLFFS G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.318 177.300 0.030 0.000 1.155 -2 P CA 0.000 63.115 63.100 0.026 0.000 0.800 -2 P CB 0.000 31.717 31.700 0.028 0.000 0.726 -1 G N 1.736 110.551 108.800 0.026 0.000 3.137 -1 G HA2 0.282 4.242 3.960 0.000 0.000 0.686 -1 G HA3 0.282 4.242 3.960 0.000 0.000 0.686 -1 G C -0.038 174.879 174.900 0.028 0.000 0.988 -1 G CA -0.330 44.786 45.100 0.028 0.000 0.789 -1 G HN 1.118 nan 8.290 nan 0.000 0.544 0 S N 2.828 118.543 115.700 0.025 0.000 2.614 0 S HA 0.804 5.274 4.470 0.000 0.000 0.265 0 S C 0.649 175.274 174.600 0.042 0.000 1.303 0 S CA -0.400 57.816 58.200 0.028 0.000 1.000 0 S CB 1.358 64.572 63.200 0.022 0.000 0.935 0 S HN 0.805 nan 8.310 nan 0.000 0.551 1 M N 1.757 121.398 119.600 0.069 0.000 2.528 1 M HA 0.485 4.965 4.480 0.000 0.000 0.321 1 M C -0.566 175.847 176.300 0.189 0.000 1.153 1 M CA -0.455 54.915 55.300 0.117 0.000 0.951 1 M CB 2.296 34.993 32.600 0.160 0.000 1.705 1 M HN 0.725 nan 8.290 nan 0.000 0.451 2 S N 0.745 116.492 115.700 0.078 0.000 2.634 2 S HA 0.609 5.079 4.470 0.000 0.000 0.296 2 S C -0.793 173.604 174.600 -0.339 0.000 1.104 2 S CA -0.819 57.346 58.200 -0.057 0.000 0.920 2 S CB 2.284 65.431 63.200 -0.089 0.000 1.111 2 S HN 0.465 nan 8.310 nan 0.000 0.493 3 V N 3.509 123.096 119.914 -0.546 0.000 2.508 3 V HA 0.244 4.364 4.120 0.000 0.000 0.281 3 V C -0.059 175.851 176.094 -0.308 0.000 1.041 3 V CA -0.036 61.869 62.300 -0.658 0.000 1.016 3 V CB 0.324 31.785 31.823 -0.603 0.000 0.984 3 V HN 0.688 nan 8.190 nan 0.000 0.478 4 M N 7.580 127.011 119.600 -0.282 0.000 2.409 4 M HA 0.499 4.979 4.480 0.000 0.000 0.329 4 M C -2.379 173.933 176.300 0.019 0.000 1.180 4 M CA -2.914 52.208 55.300 -0.297 0.000 1.053 4 M CB 1.038 33.120 32.600 -0.863 0.000 1.586 4 M HN 0.314 nan 8.290 nan 0.000 0.461 5 P HA 0.184 nan 4.420 nan 0.000 0.278 5 P C -0.171 177.026 177.300 -0.170 0.000 1.258 5 P CA -0.290 62.682 63.100 -0.212 0.000 0.811 5 P CB 0.515 32.004 31.700 -0.352 0.000 1.063 6 D N 1.462 121.750 120.400 -0.188 0.000 2.192 6 D HA -0.315 4.325 4.640 0.000 0.000 0.189 6 D C 1.452 177.780 176.300 0.045 0.000 1.007 6 D CA 2.581 56.579 54.000 -0.003 0.000 0.859 6 D CB -1.830 38.976 40.800 0.011 0.000 0.936 6 D HN 0.694 nan 8.370 nan 0.000 0.447 7 H N -2.602 116.522 119.070 0.090 0.000 2.421 7 H HA -0.028 4.528 4.556 0.000 0.000 0.298 7 H C 2.166 177.561 175.328 0.112 0.000 1.087 7 H CA 1.135 57.239 56.048 0.094 0.000 1.330 7 H CB -1.195 28.610 29.762 0.070 0.000 1.388 7 H HN 0.409 nan 8.280 nan 0.000 0.526 8 W N 1.634 122.749 121.300 -0.309 0.000 2.381 8 W HA -0.018 4.642 4.660 0.000 0.000 0.301 8 W C 1.758 178.178 176.519 -0.165 0.000 1.205 8 W CA 1.517 58.765 57.345 -0.162 0.000 1.285 8 W CB -0.173 29.171 29.460 -0.193 0.000 1.133 8 W HN 0.166 nan 8.180 nan 0.000 0.521 9 I N 0.911 121.543 120.570 0.103 0.000 2.226 9 I HA -0.343 3.827 4.170 0.000 0.000 0.245 9 I C 2.580 178.480 176.117 -0.362 0.000 1.100 9 I CA 1.818 63.007 61.300 -0.186 0.000 1.374 9 I CB -0.757 37.237 38.000 -0.011 0.000 1.057 9 I HN -0.040 nan 8.210 nan 0.000 0.413 10 K N 1.135 121.451 120.400 -0.140 0.000 2.032 10 K HA -0.264 4.056 4.320 0.000 0.000 0.209 10 K C 2.343 178.705 176.600 -0.396 0.000 1.048 10 K CA 2.223 58.385 56.287 -0.209 0.000 0.927 10 K CB -0.169 32.411 32.500 0.133 0.000 0.712 10 K HN 0.379 nan 8.250 nan 0.000 0.441 11 E N 1.467 121.488 120.200 -0.298 0.000 2.077 11 E HA -0.191 4.159 4.350 0.000 0.000 0.193 11 E C 1.956 178.293 176.600 -0.438 0.000 0.989 11 E CA 1.349 57.566 56.400 -0.304 0.000 0.800 11 E CB -0.503 29.058 29.700 -0.231 0.000 0.746 11 E HN 0.215 nan 8.360 nan 0.000 0.452 12 R N -0.068 120.044 120.500 -0.647 0.000 2.092 12 R HA 0.124 4.464 4.340 0.000 0.000 0.231 12 R C 2.603 178.587 176.300 -0.527 0.000 1.119 12 R CA 1.363 57.071 56.100 -0.653 0.000 0.970 12 R CB -1.091 28.636 30.300 -0.955 0.000 0.864 12 R HN 0.519 nan 8.270 nan 0.000 0.440 13 A N 0.998 123.424 122.820 -0.657 0.000 1.855 13 A HA -0.059 4.261 4.320 0.000 0.000 0.215 13 A C 2.378 179.643 177.584 -0.531 0.000 1.191 13 A CA 1.007 52.609 52.037 -0.724 0.000 0.613 13 A CB -0.556 17.551 19.000 -1.488 0.000 0.829 13 A HN 0.176 nan 8.150 nan 0.000 0.442 14 L N -0.836 120.080 121.223 -0.512 0.000 2.056 14 L HA -0.146 4.194 4.340 0.000 0.000 0.207 14 L C 2.510 179.255 176.870 -0.208 0.000 1.078 14 L CA 1.585 56.252 54.840 -0.289 0.000 0.749 14 L CB -0.411 41.523 42.059 -0.208 0.000 0.901 14 L HN 0.367 nan 8.230 nan 0.000 0.433 15 K N -0.720 119.547 120.400 -0.221 0.000 2.211 15 K HA -0.001 4.319 4.320 0.000 0.000 0.201 15 K C 0.694 177.202 176.600 -0.154 0.000 1.052 15 K CA 0.715 56.905 56.287 -0.162 0.000 0.973 15 K CB 0.198 32.609 32.500 -0.149 0.000 0.766 15 K HN 0.243 nan 8.250 nan 0.000 0.466 16 D N -0.185 120.099 120.400 -0.193 0.000 2.433 16 D HA 0.078 4.718 4.640 0.000 0.000 0.211 16 D C 0.656 176.874 176.300 -0.137 0.000 1.114 16 D CA 0.275 54.183 54.000 -0.153 0.000 0.837 16 D CB 1.041 41.742 40.800 -0.165 0.000 0.984 16 D HN 0.312 nan 8.370 nan 0.000 0.505 17 G N 2.326 111.027 108.800 -0.164 0.000 2.221 17 G HA2 -0.375 3.585 3.960 0.000 0.000 0.265 17 G HA3 -0.375 3.585 3.960 0.000 0.000 0.265 17 G C 0.900 175.725 174.900 -0.126 0.000 1.041 17 G CA 0.823 45.840 45.100 -0.138 0.000 0.807 17 G HN 0.361 nan 8.290 nan 0.000 0.502 18 M N -0.981 118.509 119.600 -0.183 0.000 2.229 18 M HA 0.269 4.749 4.480 0.000 0.000 0.264 18 M C 0.751 176.989 176.300 -0.104 0.000 1.063 18 M CA 1.610 56.843 55.300 -0.112 0.000 1.114 18 M CB 0.097 32.586 32.600 -0.186 0.000 1.387 18 M HN 0.322 nan 8.290 nan 0.000 0.420 19 I N -0.307 120.110 120.570 -0.254 0.000 2.534 19 I HA 0.295 4.465 4.170 0.000 0.000 0.288 19 I C -0.931 175.035 176.117 -0.253 0.000 1.077 19 I CA -0.648 60.420 61.300 -0.387 0.000 1.051 19 I CB 2.162 39.903 38.000 -0.432 0.000 1.234 19 I HN -0.122 nan 8.210 nan 0.000 0.425 20 S N 7.238 122.800 115.700 -0.230 0.000 2.603 20 S HA 0.568 5.038 4.470 0.000 0.000 0.274 20 S C -2.842 171.751 174.600 -0.012 0.000 1.168 20 S CA -1.060 57.100 58.200 -0.066 0.000 0.963 20 S CB 1.952 65.120 63.200 -0.054 0.000 1.078 20 S HN 0.311 nan 8.310 nan 0.000 0.477 21 P HA 0.343 nan 4.420 nan 0.000 0.272 21 P C -1.158 176.231 177.300 0.149 0.000 1.230 21 P CA -0.320 62.836 63.100 0.093 0.000 0.788 21 P CB 0.302 32.065 31.700 0.105 0.000 0.949 22 F N 1.638 121.592 119.950 0.007 0.000 2.529 22 F HA 0.467 4.994 4.527 0.000 0.000 0.320 22 F C -1.415 174.458 175.800 0.122 0.000 1.118 22 F CA -0.819 57.196 58.000 0.026 0.000 0.915 22 F CB 1.549 40.498 39.000 -0.085 0.000 1.161 22 F HN -0.006 nan 8.300 nan 0.000 0.445 23 V N 5.121 124.735 119.914 -0.500 0.000 2.540 23 V HA 0.241 4.361 4.120 0.000 0.000 0.302 23 V C -0.449 175.075 176.094 -0.950 0.000 1.035 23 V CA -0.703 61.253 62.300 -0.573 0.000 0.873 23 V CB 1.676 33.281 31.823 -0.363 0.000 0.992 23 V HN 0.737 nan 8.190 nan 0.000 0.428 24 D N 2.458 122.462 120.400 -0.660 0.000 2.370 24 D HA 0.117 4.757 4.640 0.000 0.000 0.230 24 D C 0.348 176.622 176.300 -0.043 0.000 1.143 24 D CA 0.083 53.895 54.000 -0.313 0.000 0.834 24 D CB -0.099 40.795 40.800 0.157 0.000 0.944 24 D HN 0.800 nan 8.370 nan 0.000 0.504 25 H N -2.770 116.193 119.070 -0.178 0.000 2.917 25 H HA 0.333 4.889 4.556 0.000 0.000 0.299 25 H C -1.247 173.962 175.328 -0.198 0.000 1.418 25 H CA -1.096 54.873 56.048 -0.133 0.000 1.138 25 H CB 0.375 30.080 29.762 -0.096 0.000 1.830 25 H HN -0.111 nan 8.280 nan 0.000 0.514 26 K N 0.770 121.122 120.400 -0.081 0.000 2.379 26 K HA 0.151 4.471 4.320 0.000 0.000 0.284 26 K C -0.607 175.871 176.600 -0.204 0.000 1.044 26 K CA 0.227 56.404 56.287 -0.184 0.000 0.974 26 K CB 0.568 33.009 32.500 -0.099 0.000 0.962 26 K HN 0.533 nan 8.250 nan 0.000 0.474 27 E N 2.192 122.090 120.200 -0.504 0.000 2.392 27 E HA 0.668 5.018 4.350 0.000 0.000 0.269 27 E C -1.157 175.033 176.600 -0.683 0.000 0.924 27 E CA 0.120 56.190 56.400 -0.550 0.000 0.784 27 E CB 1.983 31.266 29.700 -0.695 0.000 1.292 27 E HN 0.735 nan 8.360 nan 0.000 0.447 28 G N 0.716 109.329 108.800 -0.312 0.000 2.675 28 G HA2 -0.053 3.907 3.960 0.000 0.000 0.686 28 G HA3 -0.053 3.907 3.960 0.000 0.000 0.686 28 G C -0.509 174.383 174.900 -0.015 0.000 1.215 28 G CA -0.374 44.697 45.100 -0.049 0.000 0.777 28 G HN 0.566 nan 8.290 nan 0.000 0.638 29 T N 0.633 115.214 114.554 0.046 0.000 2.909 29 T HA 0.776 5.126 4.350 0.000 0.000 0.289 29 T C 1.155 175.853 174.700 -0.003 0.000 1.005 29 T CA 1.937 64.046 62.100 0.014 0.000 1.084 29 T CB 0.692 69.575 68.868 0.024 0.000 0.975 29 T HN 2.633 nan 8.240 nan 0.000 0.509 30 G N 1.608 110.391 108.800 -0.029 0.000 2.660 30 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 30 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 30 G C 0.862 175.725 174.900 -0.062 0.000 1.345 30 G CA 0.039 45.106 45.100 -0.055 0.000 0.877 30 G HN 1.434 nan 8.290 nan 0.000 0.549 31 V N -2.210 117.650 119.914 -0.089 0.000 2.871 31 V HA 0.308 4.428 4.120 0.000 0.000 0.256 31 V C 1.546 177.587 176.094 -0.089 0.000 1.082 31 V CA 1.445 63.691 62.300 -0.090 0.000 1.105 31 V CB -0.318 31.440 31.823 -0.109 0.000 0.713 31 V HN 0.718 nan 8.190 nan 0.000 0.473 32 L N 3.408 124.579 121.223 -0.086 0.000 2.719 32 L HA 0.431 4.771 4.340 0.000 0.000 0.236 32 L C 0.773 177.694 176.870 0.084 0.000 1.285 32 L CA 0.405 55.227 54.840 -0.030 0.000 1.222 32 L CB -0.804 41.226 42.059 -0.048 0.000 1.493 32 L HN 0.608 nan 8.230 nan 0.000 0.415 33 S N 0.489 116.213 115.700 0.040 0.000 2.624 33 S HA 0.615 5.085 4.470 0.000 0.000 0.263 33 S C -0.346 174.317 174.600 0.105 0.000 1.287 33 S CA -0.417 57.795 58.200 0.020 0.000 0.990 33 S CB 1.257 64.399 63.200 -0.097 0.000 0.950 33 S HN 0.370 nan 8.310 nan 0.000 0.561 34 Y N -2.509 117.765 120.300 -0.043 0.000 2.638 34 Y HA 0.880 5.430 4.550 0.000 0.000 0.339 34 Y C 0.307 176.066 175.900 -0.235 0.000 1.084 34 Y CA -0.619 57.427 58.100 -0.089 0.000 1.068 34 Y CB 0.825 39.290 38.460 0.008 0.000 1.294 34 Y HN 1.298 nan 8.280 nan 0.000 0.480 35 G N 0.292 108.874 108.800 -0.363 0.000 2.409 35 G HA2 0.099 4.059 3.960 0.000 0.000 0.421 35 G HA3 0.099 4.059 3.960 0.000 0.000 0.421 35 G C -2.145 172.243 174.900 -0.852 0.000 1.259 35 G CA -0.732 43.949 45.100 -0.697 0.000 1.011 35 G HN 0.995 nan 8.290 nan 0.000 0.497 36 L N 0.671 121.613 121.223 -0.469 0.000 2.426 36 L HA 0.719 5.059 4.340 0.000 0.000 0.271 36 L C 0.834 177.668 176.870 -0.060 0.000 1.169 36 L CA 0.974 55.762 54.840 -0.086 0.000 0.836 36 L CB 1.337 43.459 42.059 0.106 0.000 1.112 36 L HN 1.139 nan 8.230 nan 0.000 0.465 37 S N 1.582 117.306 115.700 0.039 0.000 2.715 37 S HA 0.438 4.908 4.470 0.000 0.000 0.307 37 S C 1.061 175.683 174.600 0.036 0.000 1.119 37 S CA -0.097 58.125 58.200 0.037 0.000 0.937 37 S CB 1.726 64.963 63.200 0.062 0.000 1.150 37 S HN 0.765 nan 8.310 nan 0.000 0.521 38 S N 0.464 116.157 115.700 -0.011 0.000 2.383 38 S HA -0.064 4.406 4.470 0.000 0.000 0.229 38 S C 0.063 174.371 174.600 -0.488 0.000 1.030 38 S CA 1.556 59.635 58.200 -0.201 0.000 1.002 38 S CB -0.349 62.777 63.200 -0.125 0.000 0.829 38 S HN 0.720 nan 8.310 nan 0.000 0.467 39 Y N 0.043 120.399 120.300 0.093 0.000 2.685 39 Y HA 0.508 5.058 4.550 0.000 0.000 0.257 39 Y C 0.615 176.612 175.900 0.162 0.000 1.053 39 Y CA -0.371 57.781 58.100 0.087 0.000 1.106 39 Y CB 1.013 39.486 38.460 0.022 0.000 1.193 39 Y HN 0.267 nan 8.280 nan 0.000 0.602 40 G N -0.635 108.366 108.800 0.334 0.000 2.342 40 G HA2 0.279 4.239 3.960 0.000 0.000 0.297 40 G HA3 0.279 4.239 3.960 0.000 0.000 0.297 40 G C -2.622 172.595 174.900 0.527 0.000 1.313 40 G CA -0.796 44.586 45.100 0.470 0.000 0.830 40 G HN -0.132 nan 8.290 nan 0.000 0.506 41 Y N 0.966 121.588 120.300 0.536 0.000 2.346 41 Y HA 0.518 5.068 4.550 0.000 0.000 0.332 41 Y C -0.968 175.210 175.900 0.463 0.000 0.985 41 Y CA -0.822 57.584 58.100 0.511 0.000 1.112 41 Y CB 1.964 40.846 38.460 0.705 0.000 1.170 41 Y HN 0.380 nan 8.280 nan 0.000 0.447 42 D N 5.085 125.436 120.400 -0.083 0.000 2.352 42 D HA 0.399 5.039 4.640 0.000 0.000 0.245 42 D C -0.277 176.144 176.300 0.202 0.000 1.224 42 D CA 0.384 54.420 54.000 0.060 0.000 0.879 42 D CB 0.978 41.772 40.800 -0.009 0.000 1.057 42 D HN 0.646 nan 8.370 nan 0.000 0.491 43 A N 3.727 126.844 122.820 0.495 0.000 2.264 43 A HA 0.648 4.968 4.320 0.000 0.000 0.304 43 A C 0.425 178.259 177.584 0.416 0.000 1.100 43 A CA -0.569 51.858 52.037 0.649 0.000 0.839 43 A CB 0.920 20.489 19.000 0.949 0.000 1.121 43 A HN 0.476 nan 8.150 nan 0.000 0.496 44 R N -0.442 120.264 120.500 0.344 0.000 2.604 44 R HA 0.494 4.834 4.340 0.000 0.000 0.287 44 R C -1.101 175.316 176.300 0.195 0.000 0.970 44 R CA -0.857 55.362 56.100 0.199 0.000 0.946 44 R CB 1.463 31.774 30.300 0.019 0.000 1.127 44 R HN 0.567 nan 8.270 nan 0.000 0.473 45 L N 1.810 123.120 121.223 0.146 0.000 2.349 45 L HA 0.153 4.493 4.340 0.000 0.000 0.275 45 L C -0.012 176.812 176.870 -0.076 0.000 1.115 45 L CA 0.336 55.206 54.840 0.051 0.000 0.820 45 L CB 0.665 42.767 42.059 0.071 0.000 1.135 45 L HN 0.524 nan 8.230 nan 0.000 0.445 46 D N 1.445 121.754 120.400 -0.152 0.000 2.478 46 D HA 0.125 4.765 4.640 0.000 0.000 0.274 46 D C 0.481 176.411 176.300 -0.616 0.000 1.234 46 D CA 0.016 53.829 54.000 -0.312 0.000 1.069 46 D CB 0.745 41.411 40.800 -0.224 0.000 1.113 46 D HN 0.651 nan 8.370 nan 0.000 0.571 47 N N -0.112 118.159 118.700 -0.715 0.000 2.238 47 N HA 0.052 4.792 4.740 0.000 0.000 0.222 47 N C -0.916 173.924 175.510 -1.116 0.000 1.133 47 N CA -0.177 52.355 53.050 -0.863 0.000 0.854 47 N CB 0.192 38.352 38.487 -0.544 0.000 1.041 47 N HN 0.062 nan 8.380 nan 0.000 0.510 48 K N 0.459 120.179 120.400 -1.134 0.000 2.358 48 K HA 0.429 4.749 4.320 0.000 0.000 0.260 48 K C -1.420 174.631 176.600 -0.914 0.000 0.956 48 K CA -0.329 55.467 56.287 -0.819 0.000 0.834 48 K CB 1.028 33.290 32.500 -0.397 0.000 1.102 48 K HN -0.036 nan 8.250 nan 0.000 0.431 49 F N 1.004 120.881 119.950 -0.123 0.000 2.563 49 F HA 0.503 5.030 4.527 0.000 0.000 0.316 49 F C 0.005 175.740 175.800 -0.108 0.000 1.076 49 F CA -1.074 56.849 58.000 -0.128 0.000 0.921 49 F CB 1.731 40.651 39.000 -0.133 0.000 1.209 49 F HN 0.033 nan 8.300 nan 0.000 0.462 50 K N 3.168 123.592 120.400 0.040 0.000 2.339 50 K HA 0.622 4.942 4.320 0.000 0.000 0.264 50 K C -1.175 175.380 176.600 -0.075 0.000 0.986 50 K CA -0.373 55.855 56.287 -0.099 0.000 0.866 50 K CB 1.739 33.935 32.500 -0.506 0.000 1.103 50 K HN 0.528 nan 8.250 nan 0.000 0.441 51 I N 3.875 124.405 120.570 -0.066 0.000 2.339 51 I HA 0.287 4.457 4.170 0.000 0.000 0.290 51 I C -0.446 175.583 176.117 -0.145 0.000 0.994 51 I CA -0.758 60.511 61.300 -0.051 0.000 1.191 51 I CB 0.596 38.582 38.000 -0.023 0.000 1.343 51 I HN 0.333 nan 8.210 nan 0.000 0.458 52 F N 4.672 124.482 119.950 -0.233 0.000 2.375 52 F HA 0.739 5.266 4.527 0.000 0.000 0.333 52 F C 0.603 176.380 175.800 -0.040 0.000 1.104 52 F CA -0.247 57.657 58.000 -0.159 0.000 1.149 52 F CB 1.405 40.147 39.000 -0.432 0.000 1.190 52 F HN 0.468 nan 8.300 nan 0.000 0.533 53 A N 1.629 124.537 122.820 0.147 0.000 2.612 53 A HA 0.446 4.766 4.320 0.000 0.000 0.293 53 A C -0.443 177.201 177.584 0.101 0.000 1.075 53 A CA -0.874 51.219 52.037 0.094 0.000 0.680 53 A CB 1.027 20.040 19.000 0.021 0.000 1.279 53 A HN 0.693 nan 8.150 nan 0.000 0.411 54 N N 0.066 118.806 118.700 0.066 0.000 2.313 54 N HA 0.006 4.746 4.740 0.000 0.000 0.207 54 N C 0.714 176.216 175.510 -0.013 0.000 1.141 54 N CA 0.954 54.037 53.050 0.055 0.000 0.830 54 N CB -0.308 38.210 38.487 0.052 0.000 1.008 54 N HN 0.433 nan 8.380 nan 0.000 0.481 55 T N -0.037 114.463 114.554 -0.089 0.000 2.737 55 T HA -0.156 4.194 4.350 0.000 0.000 0.269 55 T C 0.887 175.346 174.700 -0.402 0.000 1.040 55 T CA 1.402 63.335 62.100 -0.278 0.000 1.142 55 T CB -0.311 68.303 68.868 -0.423 0.000 0.861 55 T HN 0.512 nan 8.240 nan 0.000 0.456 56 H N 0.167 119.235 119.070 -0.004 0.000 2.551 56 H HA 0.355 4.911 4.556 0.000 0.000 0.271 56 H C 0.911 176.245 175.328 0.011 0.000 0.984 56 H CA 0.165 56.210 56.048 -0.005 0.000 1.164 56 H CB 0.280 30.028 29.762 -0.023 0.000 1.437 56 H HN 0.209 nan 8.280 nan 0.000 0.550 57 S N 0.358 116.107 115.700 0.082 0.000 3.698 57 S HA -0.143 4.327 4.470 0.000 0.000 0.338 57 S C 0.498 175.145 174.600 0.077 0.000 1.089 57 S CA 0.549 58.788 58.200 0.065 0.000 0.991 57 S CB -2.233 60.992 63.200 0.040 0.000 0.909 57 S HN 0.409 nan 8.310 nan 0.000 0.485 58 V N -1.827 118.146 119.914 0.099 0.000 2.481 58 V HA 0.748 4.868 4.120 0.000 0.000 0.286 58 V C 0.716 176.863 176.094 0.089 0.000 1.042 58 V CA -1.024 61.328 62.300 0.088 0.000 0.928 58 V CB 1.793 33.672 31.823 0.092 0.000 0.986 58 V HN 0.131 nan 8.190 nan 0.000 0.462 59 V N 5.396 125.353 119.914 0.071 0.000 2.485 59 V HA 0.072 4.192 4.120 0.000 0.000 0.287 59 V C 0.615 176.758 176.094 0.082 0.000 1.022 59 V CA 0.075 62.416 62.300 0.068 0.000 1.067 59 V CB 1.054 32.907 31.823 0.049 0.000 0.967 59 V HN 0.764 nan 8.190 nan 0.000 0.479 60 V N 4.946 124.919 119.914 0.098 0.000 2.521 60 V HA 0.131 4.251 4.120 0.000 0.000 0.286 60 V C 0.270 176.412 176.094 0.079 0.000 1.034 60 V CA -0.063 62.305 62.300 0.114 0.000 1.045 60 V CB 1.354 33.263 31.823 0.144 0.000 0.974 60 V HN 0.926 nan 8.190 nan 0.000 0.480 61 D N 6.643 127.091 120.400 0.080 0.000 2.414 61 D HA 0.383 5.023 4.640 0.000 0.000 0.232 61 D C -1.783 174.555 176.300 0.063 0.000 1.070 61 D CA -2.220 51.815 54.000 0.059 0.000 0.839 61 D CB 2.272 43.103 40.800 0.053 0.000 1.079 61 D HN 0.187 nan 8.370 nan 0.000 0.521 62 P HA -0.053 nan 4.420 nan 0.000 0.222 62 P C 0.774 178.102 177.300 0.046 0.000 1.147 62 P CA 0.920 64.046 63.100 0.044 0.000 0.790 62 P CB 0.355 32.066 31.700 0.019 0.000 0.780 63 K N -1.177 119.247 120.400 0.041 0.000 2.366 63 K HA 0.035 4.355 4.320 0.000 0.000 0.198 63 K C 0.072 176.701 176.600 0.048 0.000 1.044 63 K CA 0.638 56.949 56.287 0.040 0.000 0.973 63 K CB -0.204 32.314 32.500 0.031 0.000 0.767 63 K HN 0.237 nan 8.250 nan 0.000 0.475 64 N N -0.434 118.301 118.700 0.058 0.000 2.648 64 N HA 0.132 4.872 4.740 0.000 0.000 0.261 64 N C -0.959 174.602 175.510 0.086 0.000 1.138 64 N CA -0.373 52.715 53.050 0.063 0.000 0.804 64 N CB 0.929 39.447 38.487 0.051 0.000 1.237 64 N HN -0.011 nan 8.380 nan 0.000 0.532 65 F N 0.464 120.475 119.950 0.101 0.000 2.553 65 F HA 0.554 5.081 4.527 0.000 0.000 0.356 65 F C 0.974 176.858 175.800 0.141 0.000 1.142 65 F CA -0.384 57.704 58.000 0.146 0.000 1.322 65 F CB 0.794 39.890 39.000 0.161 0.000 1.126 65 F HN 0.373 nan 8.300 nan 0.000 0.599 66 S N 1.414 117.223 115.700 0.181 0.000 2.521 66 S HA 0.519 4.989 4.470 0.000 0.000 0.295 66 S C 0.909 175.592 174.600 0.138 0.000 1.098 66 S CA 0.520 58.793 58.200 0.121 0.000 0.999 66 S CB 1.453 64.709 63.200 0.094 0.000 1.034 66 S HN 1.602 nan 8.310 nan 0.000 0.483 67 Q N 2.191 121.986 119.800 -0.009 0.000 2.291 67 Q HA -0.045 4.295 4.340 0.000 0.000 0.205 67 Q C 0.928 176.627 176.000 -0.502 0.000 0.970 67 Q CA 1.898 57.540 55.803 -0.268 0.000 0.876 67 Q CB -0.720 27.882 28.738 -0.227 0.000 0.935 67 Q HN 0.880 nan 8.270 nan 0.000 0.455 68 D N -0.358 119.874 120.400 -0.279 0.000 2.349 68 D HA 0.038 4.678 4.640 0.000 0.000 0.224 68 D C 1.292 177.548 176.300 -0.073 0.000 1.029 68 D CA 0.847 54.672 54.000 -0.291 0.000 0.879 68 D CB 0.368 40.960 40.800 -0.347 0.000 0.906 68 D HN 0.462 nan 8.370 nan 0.000 0.528 69 S N -0.029 115.660 115.700 -0.017 0.000 2.461 69 S HA 0.061 4.531 4.470 0.000 0.000 0.228 69 S C 0.577 175.157 174.600 -0.034 0.000 1.005 69 S CA 0.200 58.495 58.200 0.158 0.000 0.942 69 S CB 0.031 63.498 63.200 0.444 0.000 0.776 69 S HN 0.422 nan 8.310 nan 0.000 0.514 70 F N -1.395 118.322 119.950 -0.387 0.000 2.662 70 F HA 0.809 5.337 4.527 0.000 0.000 0.312 70 F C -1.392 174.211 175.800 -0.328 0.000 1.113 70 F CA -1.483 56.131 58.000 -0.644 0.000 0.951 70 F CB 1.106 39.290 39.000 -1.361 0.000 1.344 70 F HN -0.336 nan 8.300 nan 0.000 0.462 71 V N 1.438 121.277 119.914 -0.126 0.000 2.604 71 V HA 0.335 4.455 4.120 0.000 0.000 0.305 71 V C -0.924 175.225 176.094 0.091 0.000 1.043 71 V CA -0.783 61.460 62.300 -0.095 0.000 0.888 71 V CB 1.748 33.530 31.823 -0.069 0.000 0.995 71 V HN 0.747 nan 8.190 nan 0.000 0.429 72 D N 3.895 124.340 120.400 0.075 0.000 2.304 72 D HA 0.359 4.999 4.640 0.000 0.000 0.250 72 D C -0.193 176.139 176.300 0.054 0.000 1.107 72 D CA -0.063 54.000 54.000 0.106 0.000 0.885 72 D CB 1.483 42.333 40.800 0.084 0.000 1.192 72 D HN 0.286 nan 8.370 nan 0.000 0.436 73 R N 1.889 122.438 120.500 0.082 0.000 2.744 73 R HA 0.324 4.664 4.340 0.000 0.000 0.279 73 R C -1.270 175.092 176.300 0.104 0.000 0.977 73 R CA -0.528 55.629 56.100 0.095 0.000 0.906 73 R CB 2.092 32.467 30.300 0.124 0.000 1.197 73 R HN 0.533 nan 8.270 nan 0.000 0.463 74 E N 1.595 121.820 120.200 0.041 0.000 2.246 74 E HA 0.620 4.970 4.350 0.000 0.000 0.266 74 E C -1.149 175.456 176.600 0.009 0.000 0.880 74 E CA -0.668 55.711 56.400 -0.035 0.000 0.762 74 E CB 1.815 31.474 29.700 -0.068 0.000 1.180 74 E HN 0.879 nan 8.360 nan 0.000 0.416 75 G N 2.700 111.532 108.800 0.052 0.000 2.320 75 G HA2 0.008 3.968 3.960 0.000 0.000 0.296 75 G HA3 0.008 3.968 3.960 0.000 0.000 0.296 75 G C -0.515 174.405 174.900 0.034 0.000 1.306 75 G CA -0.539 44.553 45.100 -0.014 0.000 0.836 75 G HN 0.480 nan 8.290 nan 0.000 0.517 76 D N -0.630 119.755 120.400 -0.025 0.000 2.347 76 D HA 0.208 4.848 4.640 0.000 0.000 0.215 76 D C 0.598 177.009 176.300 0.186 0.000 0.976 76 D CA 1.398 55.484 54.000 0.143 0.000 0.884 76 D CB -0.062 40.903 40.800 0.276 0.000 0.915 76 D HN 0.356 nan 8.370 nan 0.000 0.526 77 F N -1.750 118.201 119.950 0.002 0.000 2.711 77 F HA 0.544 5.071 4.527 0.000 0.000 0.313 77 F C -1.202 174.331 175.800 -0.445 0.000 1.141 77 F CA -1.695 56.164 58.000 -0.234 0.000 0.941 77 F CB 1.065 39.849 39.000 -0.361 0.000 1.349 77 F HN -0.271 nan 8.300 nan 0.000 0.464 78 C N 2.182 121.181 119.300 -0.502 0.000 2.626 78 C HA 0.812 5.272 4.460 0.000 0.000 0.310 78 C C -0.653 174.198 174.990 -0.232 0.000 1.191 78 C CA -0.774 57.836 59.018 -0.679 0.000 1.517 78 C CB 0.931 27.777 27.740 -1.489 0.000 2.102 78 C HN 0.759 nan 8.230 nan 0.000 0.479 79 I N 5.874 126.380 120.570 -0.107 0.000 2.321 79 I HA 0.384 4.554 4.170 0.000 0.000 0.291 79 I C -0.169 175.904 176.117 -0.074 0.000 0.998 79 I CA -0.154 61.114 61.300 -0.054 0.000 1.227 79 I CB 1.124 39.131 38.000 0.012 0.000 1.368 79 I HN 0.487 nan 8.210 nan 0.000 0.466 80 I N 8.546 129.083 120.570 -0.055 0.000 2.352 80 I HA 0.255 4.425 4.170 0.000 0.000 0.290 80 I C -2.159 173.964 176.117 0.010 0.000 1.036 80 I CA -1.807 59.485 61.300 -0.015 0.000 1.336 80 I CB 0.471 38.484 38.000 0.023 0.000 1.407 80 I HN 0.216 nan 8.210 nan 0.000 0.497 81 P HA 0.066 nan 4.420 nan 0.000 0.269 81 P C -2.358 174.965 177.300 0.039 0.000 1.215 81 P CA -0.899 62.216 63.100 0.026 0.000 0.780 81 P CB -0.234 31.485 31.700 0.031 0.000 0.898 82 P HA -0.102 nan 4.420 nan 0.000 0.267 82 P C -0.426 176.903 177.300 0.048 0.000 1.200 82 P CA 0.474 63.595 63.100 0.035 0.000 0.772 82 P CB -0.145 31.570 31.700 0.025 0.000 0.855 83 N N -1.604 117.125 118.700 0.049 0.000 2.721 83 N HA -0.174 4.566 4.740 0.000 0.000 0.249 83 N C 0.026 175.593 175.510 0.094 0.000 1.072 83 N CA 0.944 54.028 53.050 0.057 0.000 0.710 83 N CB -1.247 37.266 38.487 0.042 0.000 0.993 83 N HN 0.502 nan 8.380 nan 0.000 0.547 84 S N -0.959 114.816 115.700 0.125 0.000 2.903 84 S HA 0.905 5.375 4.470 0.000 0.000 0.314 84 S C -1.517 173.258 174.600 0.291 0.000 1.177 84 S CA -0.716 57.609 58.200 0.209 0.000 0.859 84 S CB 1.089 64.384 63.200 0.158 0.000 1.265 84 S HN 0.345 nan 8.310 nan 0.000 0.584 85 F N -0.020 119.976 119.950 0.077 0.000 2.685 85 F HA 0.806 5.333 4.527 0.000 0.000 0.315 85 F C -1.010 174.894 175.800 0.175 0.000 1.126 85 F CA -1.111 56.927 58.000 0.063 0.000 0.950 85 F CB 1.705 40.673 39.000 -0.052 0.000 1.360 85 F HN 0.585 nan 8.300 nan 0.000 0.469 86 M N 3.347 123.017 119.600 0.116 0.000 2.518 86 M HA 0.581 5.061 4.480 0.000 0.000 0.300 86 M C -2.353 174.034 176.300 0.144 0.000 1.175 86 M CA -0.640 54.696 55.300 0.059 0.000 0.890 86 M CB 2.530 35.157 32.600 0.046 0.000 1.710 86 M HN 0.853 nan 8.290 nan 0.000 0.453 87 L N 3.338 124.642 121.223 0.136 0.000 2.317 87 L HA 0.912 5.252 4.340 0.000 0.000 0.281 87 L C -0.403 176.483 176.870 0.027 0.000 1.024 87 L CA -0.527 54.378 54.840 0.108 0.000 0.810 87 L CB 1.702 43.839 42.059 0.131 0.000 1.240 87 L HN 0.877 nan 8.230 nan 0.000 0.427 88 A N 3.130 125.936 122.820 -0.023 0.000 2.606 88 A HA 0.677 4.997 4.320 0.000 0.000 0.293 88 A C -1.326 176.224 177.584 -0.057 0.000 1.082 88 A CA -0.787 51.203 52.037 -0.079 0.000 0.685 88 A CB 1.758 20.718 19.000 -0.068 0.000 1.284 88 A HN 0.627 nan 8.150 nan 0.000 0.408 89 K N 0.753 121.109 120.400 -0.073 0.000 2.098 89 K HA 0.556 4.876 4.320 0.000 0.000 0.258 89 K C 0.310 176.948 176.600 0.063 0.000 0.973 89 K CA -0.164 56.138 56.287 0.025 0.000 0.898 89 K CB 1.248 33.737 32.500 -0.019 0.000 1.057 89 K HN 0.873 nan 8.250 nan 0.000 0.447 90 T N -1.589 113.102 114.554 0.230 0.000 2.900 90 T HA 0.024 4.374 4.350 0.000 0.000 0.307 90 T C 1.404 176.256 174.700 0.252 0.000 1.065 90 T CA -0.801 61.489 62.100 0.315 0.000 1.105 90 T CB 0.831 70.042 68.868 0.571 0.000 0.979 90 T HN 0.206 nan 8.240 nan 0.000 0.544 91 V N 0.841 120.890 119.914 0.225 0.000 2.427 91 V HA -0.027 4.093 4.120 0.000 0.000 0.248 91 V C 1.219 177.507 176.094 0.324 0.000 1.051 91 V CA 1.513 63.931 62.300 0.197 0.000 1.048 91 V CB -0.895 31.032 31.823 0.174 0.000 0.666 91 V HN 0.850 nan 8.190 nan 0.000 0.456 92 E N -0.687 119.704 120.200 0.318 0.000 2.338 92 E HA 0.220 4.570 4.350 0.000 0.000 0.272 92 E C -0.718 175.953 176.600 0.117 0.000 1.029 92 E CA -0.097 56.371 56.400 0.113 0.000 0.872 92 E CB 0.388 29.995 29.700 -0.154 0.000 1.015 92 E HN 0.389 nan 8.360 nan 0.000 0.417 93 Y N 2.667 122.839 120.300 -0.213 0.000 2.323 93 Y HA 0.404 4.954 4.550 0.000 0.000 0.331 93 Y C -1.037 174.565 175.900 -0.495 0.000 1.092 93 Y CA -0.551 57.303 58.100 -0.411 0.000 1.150 93 Y CB 0.497 38.605 38.460 -0.588 0.000 1.200 93 Y HN 0.408 nan 8.280 nan 0.000 0.472 94 F N 4.065 123.774 119.950 -0.402 0.000 2.495 94 F HA 0.412 4.939 4.527 0.000 0.000 0.327 94 F C -0.263 175.435 175.800 -0.169 0.000 1.103 94 F CA -0.879 57.040 58.000 -0.136 0.000 0.949 94 F CB 1.336 40.348 39.000 0.020 0.000 1.142 94 F HN 0.445 nan 8.300 nan 0.000 0.457 95 N N 3.895 122.690 118.700 0.157 0.000 2.573 95 N HA 0.308 5.048 4.740 0.000 0.000 0.262 95 N C -1.283 174.324 175.510 0.163 0.000 1.029 95 N CA -0.299 52.822 53.050 0.118 0.000 0.882 95 N CB 1.597 40.135 38.487 0.084 0.000 1.204 95 N HN 0.304 nan 8.380 nan 0.000 0.519 96 I N 3.371 124.073 120.570 0.220 0.000 2.325 96 I HA 0.354 4.524 4.170 0.000 0.000 0.291 96 I C -1.921 174.303 176.117 0.178 0.000 1.019 96 I CA -2.527 58.922 61.300 0.248 0.000 1.302 96 I CB 0.577 38.754 38.000 0.295 0.000 1.401 96 I HN 0.086 nan 8.210 nan 0.000 0.485 97 P HA 0.169 nan 4.420 nan 0.000 0.271 97 P C 0.595 177.978 177.300 0.138 0.000 1.233 97 P CA -0.425 62.750 63.100 0.126 0.000 0.789 97 P CB 0.525 32.301 31.700 0.126 0.000 0.951 98 R N 1.333 121.896 120.500 0.105 0.000 2.357 98 R HA -0.072 4.268 4.340 0.000 0.000 0.202 98 R C 0.902 177.265 176.300 0.105 0.000 1.047 98 R CA 0.985 57.141 56.100 0.094 0.000 1.034 98 R CB -0.956 29.384 30.300 0.068 0.000 0.875 98 R HN 0.611 nan 8.270 nan 0.000 0.473 99 D N -0.378 120.106 120.400 0.139 0.000 2.500 99 D HA 0.044 4.684 4.640 0.000 0.000 0.217 99 D C -0.759 175.661 176.300 0.199 0.000 1.159 99 D CA 0.115 54.208 54.000 0.156 0.000 0.828 99 D CB 0.833 41.734 40.800 0.169 0.000 1.039 99 D HN -0.180 nan 8.370 nan 0.000 0.512 100 V N 1.963 122.003 119.914 0.210 0.000 2.932 100 V HA 0.419 4.539 4.120 0.000 0.000 0.307 100 V C -0.604 175.611 176.094 0.201 0.000 1.147 100 V CA -0.873 61.589 62.300 0.270 0.000 0.951 100 V CB 2.207 34.288 31.823 0.430 0.000 1.031 100 V HN 0.204 nan 8.190 nan 0.000 0.426 101 M N 4.415 124.126 119.600 0.186 0.000 2.457 101 M HA 0.858 5.338 4.480 0.000 0.000 0.300 101 M C -2.172 174.190 176.300 0.104 0.000 1.141 101 M CA -0.499 54.852 55.300 0.085 0.000 0.901 101 M CB 2.217 34.807 32.600 -0.016 0.000 1.687 101 M HN 0.439 nan 8.290 nan 0.000 0.449 102 V N 4.503 124.399 119.914 -0.031 0.000 2.540 102 V HA 0.606 4.726 4.120 0.000 0.000 0.302 102 V C -0.561 175.477 176.094 -0.092 0.000 1.035 102 V CA -0.772 61.441 62.300 -0.146 0.000 0.873 102 V CB 1.603 33.184 31.823 -0.403 0.000 0.992 102 V HN 0.739 nan 8.190 nan 0.000 0.428 103 V N 3.197 123.112 119.914 0.003 0.000 2.630 103 V HA 0.466 4.586 4.120 0.000 0.000 0.305 103 V C -0.167 175.921 176.094 -0.010 0.000 1.046 103 V CA -0.471 61.833 62.300 0.007 0.000 0.934 103 V CB 1.953 33.834 31.823 0.097 0.000 1.003 103 V HN 1.046 nan 8.190 nan 0.000 0.451 104 C N 5.871 125.119 119.300 -0.088 0.000 2.345 104 C HA 0.864 5.324 4.460 0.000 0.000 0.323 104 C C -0.264 174.607 174.990 -0.198 0.000 1.276 104 C CA -0.286 58.573 59.018 -0.264 0.000 1.543 104 C CB 0.044 27.615 27.740 -0.282 0.000 2.211 104 C HN 0.875 nan 8.230 nan 0.000 0.493 105 V N 4.150 123.933 119.914 -0.218 0.000 3.001 105 V HA 0.985 5.105 4.120 0.000 0.000 0.314 105 V C 0.452 176.468 176.094 -0.130 0.000 1.099 105 V CA -0.011 62.211 62.300 -0.131 0.000 0.989 105 V CB 1.144 32.924 31.823 -0.072 0.000 1.040 105 V HN 1.112 nan 8.190 nan 0.000 0.434 106 G N 1.348 110.088 108.800 -0.100 0.000 2.621 106 G HA2 0.503 4.464 3.960 0.000 0.000 0.271 106 G HA3 0.503 4.464 3.960 0.000 0.000 0.271 106 G C -0.540 174.344 174.900 -0.026 0.000 1.236 106 G CA -0.667 44.385 45.100 -0.080 0.000 0.958 106 G HN 0.710 nan 8.290 nan 0.000 0.512 107 K N -0.145 120.269 120.400 0.023 0.000 2.164 107 K HA 0.282 4.602 4.320 0.000 0.000 0.258 107 K C 1.470 178.067 176.600 -0.005 0.000 0.951 107 K CA -0.445 55.853 56.287 0.019 0.000 0.844 107 K CB 1.638 34.160 32.500 0.037 0.000 1.099 107 K HN 0.503 nan 8.250 nan 0.000 0.435 108 S N 0.598 116.284 115.700 -0.024 0.000 2.419 108 S HA -0.139 4.331 4.470 0.000 0.000 0.233 108 S C 1.507 176.083 174.600 -0.039 0.000 1.016 108 S CA 1.572 59.756 58.200 -0.027 0.000 0.974 108 S CB -0.331 62.853 63.200 -0.026 0.000 0.786 108 S HN 0.569 nan 8.310 nan 0.000 0.492 109 T N 1.068 115.568 114.554 -0.091 0.000 2.759 109 T HA -0.061 4.289 4.350 0.000 0.000 0.269 109 T C 1.278 175.910 174.700 -0.112 0.000 1.042 109 T CA 1.705 63.714 62.100 -0.152 0.000 1.140 109 T CB -0.444 68.252 68.868 -0.287 0.000 0.864 109 T HN 0.554 nan 8.240 nan 0.000 0.455 110 Y N 0.859 121.150 120.300 -0.015 0.000 2.314 110 Y HA 0.364 4.915 4.550 0.000 0.000 0.294 110 Y C 2.610 178.462 175.900 -0.081 0.000 1.119 110 Y CA -0.253 57.822 58.100 -0.043 0.000 1.179 110 Y CB -1.017 37.386 38.460 -0.095 0.000 1.025 110 Y HN 0.166 nan 8.280 nan 0.000 0.541 111 A N 1.118 123.976 122.820 0.063 0.000 1.933 111 A HA -0.230 4.090 4.320 0.000 0.000 0.218 111 A C 2.264 179.849 177.584 0.002 0.000 1.175 111 A CA 1.909 53.944 52.037 -0.004 0.000 0.628 111 A CB -0.731 18.253 19.000 -0.028 0.000 0.814 111 A HN 0.559 nan 8.150 nan 0.000 0.444 112 R N -1.087 119.419 120.500 0.009 0.000 2.241 112 R HA -0.058 4.282 4.340 0.000 0.000 0.224 112 R C 1.155 177.465 176.300 0.016 0.000 1.101 112 R CA 1.635 57.738 56.100 0.005 0.000 0.995 112 R CB -0.992 29.307 30.300 -0.003 0.000 0.870 112 R HN 0.381 nan 8.270 nan 0.000 0.463 113 C N 0.456 119.780 119.300 0.039 0.000 2.791 113 C HA 0.443 4.903 4.460 0.000 0.000 0.270 113 C C 1.482 176.490 174.990 0.029 0.000 1.257 113 C CA 0.148 59.194 59.018 0.047 0.000 1.699 113 C CB -0.345 27.452 27.740 0.094 0.000 1.904 113 C HN 0.867 nan 8.230 nan 0.000 0.603 114 G N 0.920 109.726 108.800 0.010 0.000 2.176 114 G HA2 -0.180 3.780 3.960 0.000 0.000 0.232 114 G HA3 -0.180 3.780 3.960 0.000 0.000 0.232 114 G C -0.108 174.776 174.900 -0.027 0.000 0.986 114 G CA -0.396 44.700 45.100 -0.007 0.000 0.643 114 G HN 0.377 nan 8.290 nan 0.000 0.522 115 I N 1.820 122.364 120.570 -0.043 0.000 2.379 115 I HA 0.344 4.514 4.170 0.000 0.000 0.290 115 I C 0.736 176.747 176.117 -0.177 0.000 1.063 115 I CA -0.709 60.514 61.300 -0.128 0.000 1.351 115 I CB 0.944 38.807 38.000 -0.228 0.000 1.410 115 I HN -0.099 nan 8.210 nan 0.000 0.505 116 V N 7.894 127.711 119.914 -0.162 0.000 2.370 116 V HA 0.253 4.373 4.120 0.000 0.000 0.279 116 V C 0.312 176.284 176.094 -0.205 0.000 1.029 116 V CA -0.759 61.448 62.300 -0.156 0.000 0.870 116 V CB 1.909 33.673 31.823 -0.097 0.000 0.984 116 V HN 0.396 nan 8.190 nan 0.000 0.451 117 V N 4.774 124.543 119.914 -0.241 0.000 2.455 117 V HA 0.223 4.343 4.120 0.000 0.000 0.273 117 V C 0.462 176.506 176.094 -0.084 0.000 1.045 117 V CA -0.181 62.013 62.300 -0.177 0.000 0.976 117 V CB 1.137 32.841 31.823 -0.198 0.000 0.993 117 V HN 0.906 nan 8.190 nan 0.000 0.475 118 N N 4.871 123.552 118.700 -0.031 0.000 3.012 118 N HA 0.325 5.065 4.740 0.000 0.000 0.270 118 N C -1.152 174.334 175.510 -0.040 0.000 1.469 118 N CA -0.076 52.940 53.050 -0.057 0.000 0.928 118 N CB 0.895 39.330 38.487 -0.087 0.000 1.219 118 N HN 0.383 nan 8.380 nan 0.000 0.492 119 V N 1.716 121.602 119.914 -0.045 0.000 2.378 119 V HA 0.415 4.535 4.120 0.000 0.000 0.288 119 V C 0.583 176.626 176.094 -0.084 0.000 1.016 119 V CA -0.802 61.470 62.300 -0.047 0.000 0.840 119 V CB 1.306 33.117 31.823 -0.019 0.000 0.994 119 V HN 0.568 nan 8.190 nan 0.000 0.431 120 T N 4.000 118.493 114.554 -0.101 0.000 2.816 120 T HA 0.526 4.876 4.350 0.000 0.000 0.282 120 T C -2.445 172.161 174.700 -0.156 0.000 0.993 120 T CA -1.571 60.459 62.100 -0.117 0.000 0.994 120 T CB 1.013 69.817 68.868 -0.107 0.000 1.025 120 T HN 0.422 nan 8.240 nan 0.000 0.529 121 P HA 0.293 nan 4.420 nan 0.000 0.271 121 P C -0.604 176.541 177.300 -0.259 0.000 1.218 121 P CA -0.512 62.480 63.100 -0.180 0.000 0.780 121 P CB 0.301 31.905 31.700 -0.160 0.000 0.901 122 L N 2.561 123.587 121.223 -0.328 0.000 2.313 122 L HA 0.207 4.547 4.340 0.000 0.000 0.282 122 L C 1.062 177.823 176.870 -0.181 0.000 1.092 122 L CA -0.460 54.102 54.840 -0.462 0.000 0.831 122 L CB 0.087 41.779 42.059 -0.612 0.000 1.159 122 L HN 0.290 nan 8.230 nan 0.000 0.442 123 E N 3.886 124.033 120.200 -0.088 0.000 2.374 123 E HA 0.259 4.609 4.350 0.000 0.000 0.260 123 E C -2.225 174.443 176.600 0.113 0.000 1.101 123 E CA -1.934 54.481 56.400 0.024 0.000 0.907 123 E CB 0.374 30.106 29.700 0.053 0.000 1.014 123 E HN 0.285 nan 8.360 nan 0.000 0.427 124 P HA -0.029 nan 4.420 nan 0.000 0.264 124 P C 0.684 178.069 177.300 0.142 0.000 1.183 124 P CA 1.108 64.284 63.100 0.127 0.000 0.763 124 P CB 0.285 32.043 31.700 0.097 0.000 0.807 125 G N 1.145 110.034 108.800 0.149 0.000 2.199 125 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 125 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 125 G C -0.089 174.886 174.900 0.126 0.000 0.982 125 G CA -0.352 44.816 45.100 0.113 0.000 0.632 125 G HN 0.530 nan 8.290 nan 0.000 0.529 126 W N 1.782 123.086 121.300 0.007 0.000 2.223 126 W HA 0.545 5.205 4.660 0.000 0.000 0.334 126 W C 0.526 177.027 176.519 -0.031 0.000 1.334 126 W CA 0.946 58.280 57.345 -0.018 0.000 1.246 126 W CB 0.899 30.333 29.460 -0.042 0.000 1.184 126 W HN 0.397 nan 8.180 nan 0.000 0.563 127 S N 4.167 119.301 115.700 -0.943 0.000 2.614 127 S HA 0.820 5.290 4.470 0.000 0.000 0.288 127 S C -0.419 173.259 174.600 -1.537 0.000 1.137 127 S CA 0.146 57.828 58.200 -0.864 0.000 0.992 127 S CB 0.651 63.651 63.200 -0.333 0.000 1.026 127 S HN 1.226 nan 8.310 nan 0.000 0.486 128 G N 2.737 110.491 108.800 -1.744 0.000 2.336 128 G HA2 0.299 4.259 3.960 0.000 0.000 0.300 128 G HA3 0.299 4.259 3.960 0.000 0.000 0.300 128 G C -2.154 172.202 174.900 -0.907 0.000 1.375 128 G CA -0.878 43.366 45.100 -1.427 0.000 0.885 128 G HN 0.558 nan 8.290 nan 0.000 0.599 129 Y N -0.435 119.770 120.300 -0.158 0.000 2.411 129 Y HA 0.415 4.965 4.550 0.000 0.000 0.333 129 Y C 1.262 177.414 175.900 0.419 0.000 1.186 129 Y CA -0.260 57.965 58.100 0.208 0.000 1.381 129 Y CB 1.131 39.715 38.460 0.207 0.000 1.273 129 Y HN 0.294 nan 8.280 nan 0.000 0.546 130 V N 3.065 123.318 119.914 0.566 0.000 2.530 130 V HA 0.102 4.222 4.120 0.000 0.000 0.282 130 V C 0.208 176.462 176.094 0.268 0.000 1.048 130 V CA -0.620 61.870 62.300 0.316 0.000 0.997 130 V CB 1.084 32.967 31.823 0.100 0.000 0.987 130 V HN 0.786 nan 8.190 nan 0.000 0.477 131 T N 7.331 122.000 114.554 0.192 0.000 2.723 131 T HA 0.420 4.770 4.350 0.000 0.000 0.297 131 T C -0.050 174.715 174.700 0.108 0.000 0.925 131 T CA -0.077 62.106 62.100 0.139 0.000 1.030 131 T CB -0.116 68.826 68.868 0.123 0.000 0.905 131 T HN 0.331 nan 8.240 nan 0.000 0.502 132 L N 3.486 124.767 121.223 0.096 0.000 2.326 132 L HA 0.433 4.773 4.340 0.000 0.000 0.278 132 L C 0.771 177.706 176.870 0.108 0.000 1.092 132 L CA -0.489 54.412 54.840 0.103 0.000 0.810 132 L CB 0.723 42.800 42.059 0.029 0.000 1.153 132 L HN 0.470 nan 8.230 nan 0.000 0.439 133 E N 3.279 123.599 120.200 0.200 0.000 2.155 133 E HA 0.305 4.655 4.350 0.000 0.000 0.264 133 E C -1.706 175.145 176.600 0.419 0.000 0.886 133 E CA -0.604 55.944 56.400 0.246 0.000 0.752 133 E CB 1.263 31.036 29.700 0.121 0.000 1.133 133 E HN 0.213 nan 8.360 nan 0.000 0.414 134 F N 1.955 121.952 119.950 0.078 0.000 2.347 134 F HA 0.273 4.800 4.527 0.000 0.000 0.366 134 F C 0.262 176.108 175.800 0.077 0.000 1.107 134 F CA -0.888 57.125 58.000 0.022 0.000 1.058 134 F CB 1.556 40.532 39.000 -0.040 0.000 1.236 134 F HN 0.107 nan 8.300 nan 0.000 0.456 135 S N 3.004 118.782 115.700 0.130 0.000 2.452 135 S HA 0.153 4.623 4.470 0.000 0.000 0.284 135 S C 0.005 174.635 174.600 0.051 0.000 1.171 135 S CA -0.658 57.602 58.200 0.101 0.000 1.064 135 S CB 0.449 63.641 63.200 -0.013 0.000 0.967 135 S HN 0.477 nan 8.310 nan 0.000 0.484 136 N N 2.468 121.219 118.700 0.085 0.000 2.439 136 N HA 0.078 4.818 4.740 0.000 0.000 0.243 136 N C 0.954 176.484 175.510 0.033 0.000 1.088 136 N CA -0.282 52.796 53.050 0.046 0.000 0.940 136 N CB 0.685 39.206 38.487 0.057 0.000 1.180 136 N HN 0.640 nan 8.380 nan 0.000 0.505 137 T N -0.573 113.986 114.554 0.008 0.000 3.107 137 T HA 0.081 4.431 4.350 0.000 0.000 0.249 137 T C 0.827 175.531 174.700 0.005 0.000 1.096 137 T CA -0.288 61.814 62.100 0.002 0.000 1.012 137 T CB -0.334 68.525 68.868 -0.014 0.000 0.977 137 T HN 0.365 nan 8.240 nan 0.000 0.527 138 S N 1.942 117.648 115.700 0.011 0.000 2.672 138 S HA 0.449 4.919 4.470 0.000 0.000 0.276 138 S C -1.902 172.707 174.600 0.015 0.000 1.207 138 S CA -1.412 56.795 58.200 0.011 0.000 1.002 138 S CB 1.631 64.839 63.200 0.013 0.000 0.998 138 S HN 0.082 nan 8.310 nan 0.000 0.542 139 P HA 0.272 nan 4.420 nan 0.000 0.253 139 P C -0.326 176.982 177.300 0.013 0.000 1.260 139 P CA 0.168 63.276 63.100 0.013 0.000 0.800 139 P CB -0.022 31.683 31.700 0.009 0.000 1.162 140 L N 0.441 121.672 121.223 0.014 0.000 2.341 140 L HA 0.528 4.868 4.340 0.000 0.000 0.267 140 L C -2.494 174.385 176.870 0.015 0.000 1.009 140 L CA -3.061 51.787 54.840 0.012 0.000 0.819 140 L CB 2.319 44.385 42.059 0.011 0.000 1.323 140 L HN -0.346 nan 8.230 nan 0.000 0.425 141 P HA 0.119 nan 4.420 nan 0.000 0.271 141 P C -1.144 176.159 177.300 0.006 0.000 1.216 141 P CA -0.128 62.977 63.100 0.008 0.000 0.776 141 P CB 0.844 32.545 31.700 0.002 0.000 0.881 142 V N 3.304 123.222 119.914 0.007 0.000 2.531 142 V HA 0.312 4.432 4.120 0.000 0.000 0.301 142 V C 0.246 176.335 176.094 -0.008 0.000 1.034 142 V CA -0.806 61.504 62.300 0.017 0.000 0.865 142 V CB 1.793 33.641 31.823 0.042 0.000 0.995 142 V HN 0.425 nan 8.190 nan 0.000 0.424 143 K N 3.716 124.103 120.400 -0.022 0.000 2.276 143 K HA 0.625 4.945 4.320 0.000 0.000 0.283 143 K C -0.567 176.004 176.600 -0.048 0.000 1.044 143 K CA -0.327 55.888 56.287 -0.120 0.000 0.944 143 K CB 1.322 33.664 32.500 -0.263 0.000 1.012 143 K HN 0.666 nan 8.250 nan 0.000 0.472 144 V N 1.681 121.516 119.914 -0.131 0.000 2.769 144 V HA 0.502 4.622 4.120 0.000 0.000 0.312 144 V C -1.450 174.616 176.094 -0.046 0.000 1.061 144 V CA -0.929 61.379 62.300 0.013 0.000 0.931 144 V CB 1.176 32.917 31.823 -0.137 0.000 1.010 144 V HN 0.657 nan 8.190 nan 0.000 0.433 145 Y N 2.511 122.983 120.300 0.287 0.000 2.334 145 Y HA 0.758 5.308 4.550 0.000 0.000 0.336 145 Y C 0.887 176.900 175.900 0.189 0.000 0.960 145 Y CA -0.016 58.234 58.100 0.252 0.000 1.164 145 Y CB 1.621 40.235 38.460 0.257 0.000 1.155 145 Y HN 1.095 nan 8.280 nan 0.000 0.478 146 A N 2.647 125.599 122.820 0.220 0.000 2.483 146 A HA 0.330 4.650 4.320 0.000 0.000 0.238 146 A C 0.002 177.526 177.584 -0.100 0.000 1.070 146 A CA -0.025 51.932 52.037 -0.133 0.000 0.770 146 A CB -0.433 18.256 19.000 -0.519 0.000 1.008 146 A HN 0.888 nan 8.150 nan 0.000 0.497 147 F N -1.724 118.303 119.950 0.128 0.000 2.914 147 F HA -0.202 4.325 4.527 0.000 0.000 0.304 147 F C 0.493 176.286 175.800 -0.011 0.000 0.712 147 F CA 1.476 59.490 58.000 0.023 0.000 1.211 147 F CB -2.203 36.816 39.000 0.030 0.000 1.515 147 F HN 0.729 nan 8.300 nan 0.000 0.350 148 E N -0.449 119.879 120.200 0.214 0.000 2.339 148 E HA 0.620 4.970 4.350 0.000 0.000 0.262 148 E C 0.684 177.431 176.600 0.244 0.000 0.934 148 E CA -0.774 55.761 56.400 0.225 0.000 0.802 148 E CB 1.413 31.264 29.700 0.250 0.000 1.275 148 E HN 0.133 nan 8.360 nan 0.000 0.427 149 G N -0.251 108.723 108.800 0.291 0.000 2.414 149 G HA2 0.261 4.221 3.960 0.000 0.000 0.236 149 G HA3 0.261 4.221 3.960 0.000 0.000 0.236 149 G C 0.209 175.319 174.900 0.351 0.000 1.293 149 G CA 0.575 45.849 45.100 0.291 0.000 0.869 149 G HN 0.467 nan 8.290 nan 0.000 0.556 150 A N 0.761 123.809 122.820 0.381 0.000 2.295 150 A HA 0.502 4.822 4.320 0.000 0.000 0.193 150 A C 0.900 178.741 177.584 0.429 0.000 1.512 150 A CA 1.228 53.599 52.037 0.557 0.000 1.103 150 A CB -0.131 19.172 19.000 0.504 0.000 1.331 150 A HN 1.906 nan 8.150 nan 0.000 0.501 151 C N -2.440 117.001 119.300 0.235 0.000 3.306 151 C HA 0.725 5.185 4.460 0.000 0.000 0.335 151 C C -1.069 173.897 174.990 -0.040 0.000 1.382 151 C CA -0.711 58.331 59.018 0.040 0.000 1.254 151 C CB 0.860 28.553 27.740 -0.078 0.000 1.555 151 C HN 0.515 nan 8.230 nan 0.000 0.463 152 Q N 0.387 120.095 119.800 -0.154 0.000 2.340 152 Q HA 0.706 5.046 4.340 0.000 0.000 0.268 152 Q C -1.886 173.963 176.000 -0.253 0.000 1.031 152 Q CA -0.392 55.367 55.803 -0.074 0.000 0.804 152 Q CB 1.370 30.124 28.738 0.026 0.000 1.286 152 Q HN 0.653 nan 8.270 nan 0.000 0.448 153 F N 3.443 123.490 119.950 0.161 0.000 2.408 153 F HA 0.412 4.939 4.527 0.000 0.000 0.344 153 F C -0.299 175.491 175.800 -0.017 0.000 1.112 153 F CA -0.534 57.446 58.000 -0.033 0.000 1.096 153 F CB 0.908 39.817 39.000 -0.153 0.000 1.129 153 F HN 0.327 nan 8.300 nan 0.000 0.486 154 L N 4.206 125.446 121.223 0.028 0.000 2.313 154 L HA 0.486 4.826 4.340 0.000 0.000 0.283 154 L C -1.056 175.776 176.870 -0.064 0.000 1.013 154 L CA -0.624 54.260 54.840 0.073 0.000 0.816 154 L CB 1.222 43.320 42.059 0.066 0.000 1.236 154 L HN 0.437 nan 8.230 nan 0.000 0.419 155 F N 2.525 122.554 119.950 0.131 0.000 2.404 155 F HA 0.459 4.986 4.527 0.000 0.000 0.354 155 F C -0.124 175.622 175.800 -0.089 0.000 1.122 155 F CA -0.239 57.853 58.000 0.153 0.000 1.080 155 F CB 1.055 40.241 39.000 0.311 0.000 1.131 155 F HN 0.195 nan 8.300 nan 0.000 0.471 156 F N 1.985 121.965 119.950 0.049 0.000 2.436 156 F HA 0.587 5.114 4.527 0.000 0.000 0.340 156 F C 0.405 176.156 175.800 -0.081 0.000 1.113 156 F CA -0.224 57.746 58.000 -0.050 0.000 1.022 156 F CB 1.839 40.817 39.000 -0.036 0.000 1.128 156 F HN 0.406 nan 8.300 nan 0.000 0.466 157 S N 1.081 116.747 115.700 -0.055 0.000 2.656 157 S HA 0.768 5.238 4.470 0.000 0.000 0.273 157 S C -0.308 174.257 174.600 -0.058 0.000 1.168 157 S CA -0.482 57.681 58.200 -0.062 0.000 0.817 157 S CB 1.374 64.443 63.200 -0.218 0.000 1.146 157 S HN 0.846 nan 8.310 nan 0.000 0.475 158 G N 0.000 108.807 108.800 0.012 0.000 5.446 158 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 158 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 158 G CA 0.000 45.113 45.100 0.022 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925