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 3hmb_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMVNIIQKF IPVGANNRPG YAMKPKYITV HNTANTAVGA DAAAHARYLK DATA SEQUENCE NPDTTTSWHF TVDDKEIYQH LPLNENGWHA GDGNGSGNRA SIGIEICENA DATA SEQUENCE DGDFAKATAN AQWLIKTLMA EHNISLANVV PHKYWSGKEC PRKLLDKWDS DATA SEQUENCE FKAGIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.634 174.600 0.056 0.000 1.055 -1 S CA 0.000 58.235 58.200 0.058 0.000 1.107 -1 S CB 0.000 63.225 63.200 0.042 0.000 0.593 0 H N 2.479 121.526 119.070 -0.038 0.000 2.547 0 H HA 0.674 5.233 4.556 0.005 0.000 0.362 0 H C -0.173 174.961 175.328 -0.324 0.000 1.181 0 H CA 0.967 56.929 56.048 -0.142 0.000 1.376 0 H CB 1.037 30.730 29.762 -0.115 0.000 1.488 0 H HN 0.544 nan 8.280 nan 0.000 0.583 1 M N 1.472 120.233 119.600 -1.398 0.000 2.643 1 M HA 0.505 4.988 4.480 0.005 0.000 0.276 1 M C -2.214 173.051 176.300 -1.726 0.000 1.200 1 M CA -0.830 53.373 55.300 -1.828 0.000 0.863 1 M CB 1.123 33.210 32.600 -0.856 0.000 1.711 1 M HN 0.192 nan 8.290 nan 0.000 0.492 2 V N 1.723 120.439 119.914 -1.996 0.000 2.656 2 V HA 0.512 4.635 4.120 0.005 0.000 0.307 2 V C -0.447 175.321 176.094 -0.544 0.000 1.051 2 V CA -0.753 60.973 62.300 -0.958 0.000 0.893 2 V CB 2.104 33.585 31.823 -0.570 0.000 0.999 2 V HN 0.991 nan 8.190 nan 0.000 0.426 3 N N 3.445 121.977 118.700 -0.280 0.000 2.454 3 N HA 0.396 5.139 4.740 0.005 0.000 0.254 3 N C -0.883 174.589 175.510 -0.064 0.000 1.228 3 N CA -0.071 52.895 53.050 -0.140 0.000 0.900 3 N CB 0.782 39.204 38.487 -0.107 0.000 1.089 3 N HN 0.539 nan 8.380 nan 0.000 0.449 4 I N 2.979 123.537 120.570 -0.020 0.000 2.411 4 I HA 0.276 4.450 4.170 0.005 0.000 0.284 4 I C -0.830 175.242 176.117 -0.074 0.000 1.012 4 I CA -0.738 60.570 61.300 0.013 0.000 1.119 4 I CB 1.166 39.245 38.000 0.132 0.000 1.261 4 I HN 0.312 nan 8.210 nan 0.000 0.448 5 I N 6.119 126.534 120.570 -0.259 0.000 2.342 5 I HA 0.194 4.367 4.170 0.005 0.000 0.291 5 I C 0.259 176.211 176.117 -0.275 0.000 1.010 5 I CA -0.038 61.025 61.300 -0.395 0.000 1.308 5 I CB 0.927 38.396 38.000 -0.885 0.000 1.400 5 I HN 0.461 nan 8.210 nan 0.000 0.488 6 Q N 6.548 126.273 119.800 -0.126 0.000 2.296 6 Q HA 0.392 4.735 4.340 0.005 0.000 0.257 6 Q C -0.491 175.523 176.000 0.023 0.000 0.942 6 Q CA -0.618 55.163 55.803 -0.035 0.000 0.939 6 Q CB 1.425 30.050 28.738 -0.188 0.000 1.198 6 Q HN 0.259 nan 8.270 nan 0.000 0.429 7 K N 3.661 124.199 120.400 0.230 0.000 3.029 7 K HA 0.280 4.603 4.320 0.005 0.000 0.169 7 K C -0.722 176.110 176.600 0.386 0.000 1.090 7 K CA -0.214 56.241 56.287 0.281 0.000 0.883 7 K CB 0.398 33.135 32.500 0.395 0.000 1.080 7 K HN 0.565 nan 8.250 nan 0.000 0.613 8 F N 1.127 121.104 119.950 0.046 0.000 2.595 8 F HA 0.090 4.621 4.527 0.006 0.000 0.359 8 F C 1.377 177.171 175.800 -0.011 0.000 1.147 8 F CA -0.431 57.573 58.000 0.007 0.000 1.341 8 F CB 0.587 39.578 39.000 -0.016 0.000 1.104 8 F HN 0.073 nan 8.300 nan 0.000 0.603 9 I N 4.339 124.954 120.570 0.076 0.000 2.471 9 I HA 0.112 4.285 4.170 0.005 0.000 0.286 9 I C -2.046 174.071 176.117 0.001 0.000 1.079 9 I CA -1.884 59.403 61.300 -0.022 0.000 1.398 9 I CB 0.252 38.168 38.000 -0.140 0.000 1.403 9 I HN 0.240 nan 8.210 nan 0.000 0.530 10 P HA -0.075 nan 4.420 nan 0.000 0.266 10 P C -0.316 176.972 177.300 -0.020 0.000 1.180 10 P CA -0.028 63.075 63.100 0.005 0.000 0.765 10 P CB 0.290 31.984 31.700 -0.010 0.000 0.806 11 V N 2.764 122.673 119.914 -0.008 0.000 2.843 11 V HA 0.253 4.376 4.120 0.005 0.000 0.305 11 V C 1.726 177.795 176.094 -0.041 0.000 1.065 11 V CA 1.839 64.121 62.300 -0.029 0.000 1.116 11 V CB -0.016 31.799 31.823 -0.014 0.000 0.968 11 V HN 1.039 nan 8.190 nan 0.000 0.487 12 G N 3.066 111.830 108.800 -0.060 0.000 2.267 12 G HA2 -0.174 3.789 3.960 0.005 0.000 0.257 12 G HA3 -0.174 3.789 3.960 0.005 0.000 0.257 12 G C 0.593 175.460 174.900 -0.056 0.000 0.998 12 G CA 0.299 45.366 45.100 -0.056 0.000 0.620 12 G HN 1.635 nan 8.290 nan 0.000 0.529 13 A N 0.476 123.258 122.820 -0.062 0.000 2.536 13 A HA 0.418 4.741 4.320 0.005 0.000 0.234 13 A C 1.544 179.091 177.584 -0.061 0.000 1.076 13 A CA 1.136 53.134 52.037 -0.065 0.000 0.769 13 A CB 0.149 19.099 19.000 -0.082 0.000 1.020 13 A HN 0.483 nan 8.150 nan 0.000 0.508 14 N N 1.566 120.235 118.700 -0.051 0.000 2.104 14 N HA -0.172 4.571 4.740 0.005 0.000 0.190 14 N C 0.870 176.386 175.510 0.010 0.000 1.024 14 N CA 1.832 54.869 53.050 -0.022 0.000 0.853 14 N CB -0.459 38.012 38.487 -0.027 0.000 1.008 14 N HN 0.855 nan 8.380 nan 0.000 0.424 15 N N 0.289 118.971 118.700 -0.031 0.000 2.313 15 N HA -0.044 4.700 4.740 0.005 0.000 0.207 15 N C -0.130 175.311 175.510 -0.116 0.000 1.141 15 N CA 0.021 53.073 53.050 0.003 0.000 0.830 15 N CB -0.065 38.384 38.487 -0.064 0.000 1.008 15 N HN 0.154 nan 8.380 nan 0.000 0.481 16 R N 0.982 121.396 120.500 -0.143 0.000 2.505 16 R HA 0.343 4.686 4.340 0.005 0.000 0.284 16 R C -1.820 174.332 176.300 -0.247 0.000 1.324 16 R CA -1.440 54.520 56.100 -0.232 0.000 1.432 16 R CB 0.736 30.919 30.300 -0.195 0.000 1.107 16 R HN -0.093 nan 8.270 nan 0.000 0.587 17 P HA -0.157 nan 4.420 nan 0.000 0.216 17 P C 0.574 177.571 177.300 -0.504 0.000 1.167 17 P CA 2.476 65.321 63.100 -0.425 0.000 0.914 17 P CB 0.244 31.530 31.700 -0.690 0.000 0.793 18 G N -5.016 103.533 108.800 -0.419 0.000 2.159 18 G HA2 -0.223 3.740 3.960 0.005 0.000 0.227 18 G HA3 -0.223 3.740 3.960 0.005 0.000 0.227 18 G C -0.306 174.435 174.900 -0.264 0.000 0.986 18 G CA -0.480 44.435 45.100 -0.308 0.000 0.651 18 G HN 0.182 nan 8.290 nan 0.000 0.523 19 Y N 1.302 121.527 120.300 -0.125 0.000 2.359 19 Y HA 0.550 5.104 4.550 0.008 0.000 0.330 19 Y C 1.133 176.989 175.900 -0.074 0.000 1.143 19 Y CA -0.423 57.625 58.100 -0.086 0.000 1.318 19 Y CB 0.785 39.187 38.460 -0.097 0.000 1.234 19 Y HN 0.499 nan 8.280 nan 0.000 0.522 20 A N 5.711 128.616 122.820 0.142 0.000 2.511 20 A HA 0.374 4.697 4.320 0.005 0.000 0.242 20 A C -0.050 177.568 177.584 0.057 0.000 1.069 20 A CA -0.149 51.931 52.037 0.070 0.000 0.763 20 A CB -0.104 18.933 19.000 0.062 0.000 1.001 20 A HN 0.856 nan 8.150 nan 0.000 0.498 21 M N 2.154 121.775 119.600 0.035 0.000 2.457 21 M HA 0.582 5.065 4.480 0.005 0.000 0.300 21 M C -0.926 175.387 176.300 0.021 0.000 1.141 21 M CA -0.664 54.650 55.300 0.024 0.000 0.901 21 M CB 1.978 34.588 32.600 0.016 0.000 1.687 21 M HN 0.571 nan 8.290 nan 0.000 0.449 22 K N 5.625 126.040 120.400 0.026 0.000 2.624 22 K HA 0.460 4.783 4.320 0.005 0.000 0.200 22 K C -2.509 174.112 176.600 0.035 0.000 1.036 22 K CA -1.578 54.732 56.287 0.038 0.000 1.029 22 K CB 0.699 33.225 32.500 0.043 0.000 1.317 22 K HN 0.283 nan 8.250 nan 0.000 0.555 23 P HA -0.082 nan 4.420 nan 0.000 0.259 23 P C -0.769 176.552 177.300 0.035 0.000 1.163 23 P CA 0.294 63.388 63.100 -0.010 0.000 0.760 23 P CB 0.930 32.525 31.700 -0.175 0.000 0.762 24 K N 1.709 122.159 120.400 0.084 0.000 2.440 24 K HA 0.201 4.524 4.320 0.005 0.000 0.207 24 K C -0.135 176.321 176.600 -0.239 0.000 1.112 24 K CA 0.146 56.396 56.287 -0.062 0.000 1.036 24 K CB 0.456 32.909 32.500 -0.078 0.000 0.935 24 K HN 0.424 nan 8.250 nan 0.000 0.564 25 Y N -0.477 119.910 120.300 0.145 0.000 2.638 25 Y HA 0.538 5.090 4.550 0.004 0.000 0.339 25 Y C -0.654 175.361 175.900 0.192 0.000 1.084 25 Y CA -1.269 56.963 58.100 0.220 0.000 1.068 25 Y CB 1.758 40.473 38.460 0.425 0.000 1.294 25 Y HN -0.284 nan 8.280 nan 0.000 0.480 26 I N 1.201 122.022 120.570 0.417 0.000 2.512 26 I HA 0.315 4.489 4.170 0.005 0.000 0.287 26 I C -1.172 175.172 176.117 0.379 0.000 1.069 26 I CA -0.496 60.993 61.300 0.315 0.000 1.056 26 I CB 2.171 40.298 38.000 0.212 0.000 1.229 26 I HN 0.550 nan 8.210 nan 0.000 0.429 27 T N 5.503 120.281 114.554 0.374 0.000 2.767 27 T HA 0.456 4.809 4.350 0.005 0.000 0.284 27 T C -0.110 174.662 174.700 0.121 0.000 0.973 27 T CA -0.433 61.858 62.100 0.318 0.000 0.996 27 T CB 1.741 70.878 68.868 0.448 0.000 0.927 27 T HN 0.145 nan 8.240 nan 0.000 0.456 28 V N 5.288 125.248 119.914 0.077 0.000 2.472 28 V HA 0.437 4.560 4.120 0.005 0.000 0.290 28 V C -0.030 175.961 176.094 -0.172 0.000 1.037 28 V CA -0.720 61.620 62.300 0.068 0.000 0.908 28 V CB 1.028 33.028 31.823 0.295 0.000 0.985 28 V HN 0.845 nan 8.190 nan 0.000 0.454 29 H N 2.804 121.900 119.070 0.044 0.000 2.864 29 H HA 0.575 5.134 4.556 0.005 0.000 0.354 29 H C -1.052 174.260 175.328 -0.027 0.000 1.208 29 H CA -0.923 55.111 56.048 -0.023 0.000 1.191 29 H CB 2.346 31.993 29.762 -0.192 0.000 1.889 29 H HN 0.498 nan 8.280 nan 0.000 0.574 30 N N 0.087 118.857 118.700 0.117 0.000 2.500 30 N HA 0.051 4.794 4.740 0.005 0.000 0.291 30 N C 0.821 176.331 175.510 -0.000 0.000 1.092 30 N CA -0.169 52.923 53.050 0.070 0.000 0.890 30 N CB 1.796 40.328 38.487 0.074 0.000 1.466 30 N HN 0.681 nan 8.380 nan 0.000 0.507 31 T N -0.333 114.194 114.554 -0.044 0.000 2.802 31 T HA -0.205 4.148 4.350 0.005 0.000 0.269 31 T C 1.249 175.949 174.700 0.000 0.000 1.062 31 T CA 1.452 63.525 62.100 -0.046 0.000 1.133 31 T CB -0.244 68.615 68.868 -0.015 0.000 0.852 31 T HN 0.829 nan 8.240 nan 0.000 0.485 32 A N 0.954 123.769 122.820 -0.007 0.000 3.132 32 A HA -0.219 4.104 4.320 0.005 0.000 0.266 32 A C 0.662 178.240 177.584 -0.010 0.000 1.216 32 A CA 1.083 53.108 52.037 -0.021 0.000 0.985 32 A CB -2.579 16.415 19.000 -0.011 0.000 1.102 32 A HN 0.729 nan 8.150 nan 0.000 0.833 33 N N 0.784 119.494 118.700 0.017 0.000 2.678 33 N HA 0.280 5.023 4.740 0.005 0.000 0.231 33 N C 0.970 176.499 175.510 0.031 0.000 1.038 33 N CA 0.651 53.717 53.050 0.026 0.000 0.932 33 N CB 0.654 39.177 38.487 0.060 0.000 1.176 33 N HN 0.585 nan 8.380 nan 0.000 0.511 34 T N -0.295 114.262 114.554 0.004 0.000 3.252 34 T HA 0.222 4.575 4.350 0.005 0.000 0.250 34 T C 0.815 175.524 174.700 0.015 0.000 1.123 34 T CA -0.453 61.649 62.100 0.003 0.000 1.006 34 T CB -0.117 68.739 68.868 -0.019 0.000 0.992 34 T HN 0.403 nan 8.240 nan 0.000 0.547 35 A N 1.502 124.333 122.820 0.017 0.000 2.450 35 A HA 0.519 4.843 4.320 0.005 0.000 0.255 35 A C 0.628 178.229 177.584 0.028 0.000 1.096 35 A CA -0.577 51.469 52.037 0.014 0.000 0.778 35 A CB 0.111 19.112 19.000 0.001 0.000 1.031 35 A HN 0.610 nan 8.150 nan 0.000 0.494 36 V N 3.947 123.876 119.914 0.025 0.000 2.617 36 V HA 0.404 4.527 4.120 0.005 0.000 0.304 36 V C 1.364 177.479 176.094 0.034 0.000 1.040 36 V CA 1.872 64.191 62.300 0.032 0.000 1.149 36 V CB 0.145 31.983 31.823 0.025 0.000 0.914 36 V HN 2.406 nan 8.190 nan 0.000 0.487 37 G N 4.287 113.115 108.800 0.047 0.000 2.195 37 G HA2 -0.154 3.809 3.960 0.005 0.000 0.246 37 G HA3 -0.154 3.809 3.960 0.005 0.000 0.246 37 G C 0.706 175.643 174.900 0.062 0.000 0.984 37 G CA 0.107 45.236 45.100 0.048 0.000 0.633 37 G HN 2.195 nan 8.290 nan 0.000 0.525 38 A N 1.358 124.225 122.820 0.079 0.000 2.958 38 A HA 0.510 4.833 4.320 0.005 0.000 0.247 38 A C 0.972 178.702 177.584 0.242 0.000 1.679 38 A CA 0.956 53.072 52.037 0.131 0.000 1.345 38 A CB -0.652 18.426 19.000 0.129 0.000 1.013 38 A HN 0.735 nan 8.150 nan 0.000 0.641 39 D N -0.205 120.310 120.400 0.192 0.000 2.478 39 D HA 0.479 5.122 4.640 0.005 0.000 0.274 39 D C 1.345 177.793 176.300 0.247 0.000 1.234 39 D CA 0.007 54.120 54.000 0.189 0.000 1.069 39 D CB 0.155 41.033 40.800 0.131 0.000 1.113 39 D HN 0.060 nan 8.370 nan 0.000 0.571 40 A N -0.027 122.906 122.820 0.189 0.000 1.851 40 A HA -0.034 4.289 4.320 0.005 0.000 0.216 40 A C 2.255 179.806 177.584 -0.054 0.000 1.195 40 A CA 3.211 55.372 52.037 0.207 0.000 0.622 40 A CB -1.560 17.650 19.000 0.351 0.000 0.831 40 A HN 0.726 nan 8.150 nan 0.000 0.444 41 A N -0.265 122.345 122.820 -0.350 0.000 1.917 41 A HA 0.058 4.381 4.320 0.005 0.000 0.219 41 A C 2.538 179.968 177.584 -0.257 0.000 1.182 41 A CA 2.581 54.181 52.037 -0.729 0.000 0.633 41 A CB -1.167 17.631 19.000 -0.335 0.000 0.819 41 A HN 1.224 nan 8.150 nan 0.000 0.448 42 A N -0.912 121.880 122.820 -0.046 0.000 1.883 42 A HA -0.215 4.108 4.320 0.005 0.000 0.217 42 A C 1.956 179.548 177.584 0.013 0.000 1.186 42 A CA 2.067 54.103 52.037 -0.002 0.000 0.624 42 A CB -0.944 18.072 19.000 0.025 0.000 0.822 42 A HN 0.668 nan 8.150 nan 0.000 0.444 43 H N -0.564 118.542 119.070 0.060 0.000 2.491 43 H HA 0.167 4.726 4.556 0.005 0.000 0.290 43 H C 2.301 177.647 175.328 0.031 0.000 1.050 43 H CA 1.085 57.224 56.048 0.152 0.000 1.309 43 H CB -0.129 29.820 29.762 0.312 0.000 1.392 43 H HN 0.533 nan 8.280 nan 0.000 0.554 44 A N 0.784 123.667 122.820 0.105 0.000 1.898 44 A HA -0.134 4.189 4.320 0.005 0.000 0.216 44 A C 2.265 179.845 177.584 -0.008 0.000 1.181 44 A CA 1.220 53.306 52.037 0.080 0.000 0.620 44 A CB -0.208 18.804 19.000 0.020 0.000 0.819 44 A HN 0.301 nan 8.150 nan 0.000 0.442 45 R N -2.035 118.458 120.500 -0.012 0.000 2.081 45 R HA -0.148 4.195 4.340 0.005 0.000 0.235 45 R C 2.171 178.463 176.300 -0.014 0.000 1.131 45 R CA 1.671 57.766 56.100 -0.007 0.000 0.960 45 R CB -0.574 29.726 30.300 -0.000 0.000 0.856 45 R HN 0.693 nan 8.270 nan 0.000 0.436 46 Y N 1.546 121.767 120.300 -0.131 0.000 2.165 46 Y HA -0.171 4.382 4.550 0.005 0.000 0.286 46 Y C 1.782 177.579 175.900 -0.172 0.000 1.155 46 Y CA 1.434 59.446 58.100 -0.146 0.000 1.164 46 Y CB -0.271 38.076 38.460 -0.190 0.000 0.978 46 Y HN -0.033 nan 8.280 nan 0.000 0.513 47 L N 0.236 121.229 121.223 -0.384 0.000 2.465 47 L HA -0.100 4.243 4.340 0.005 0.000 0.224 47 L C 1.683 178.325 176.870 -0.380 0.000 1.145 47 L CA 0.987 55.493 54.840 -0.558 0.000 0.834 47 L CB -0.294 41.335 42.059 -0.716 0.000 0.944 47 L HN 0.141 nan 8.230 nan 0.000 0.451 48 K N -0.296 119.955 120.400 -0.248 0.000 2.397 48 K HA 0.080 4.403 4.320 0.005 0.000 0.202 48 K C 0.339 176.851 176.600 -0.147 0.000 1.022 48 K CA -0.198 55.995 56.287 -0.156 0.000 1.141 48 K CB 0.126 32.582 32.500 -0.074 0.000 0.857 48 K HN 0.140 nan 8.250 nan 0.000 0.514 49 N N 1.866 120.439 118.700 -0.212 0.000 2.472 49 N HA 0.073 4.816 4.740 0.005 0.000 0.277 49 N C -2.173 173.238 175.510 -0.166 0.000 1.081 49 N CA -1.625 51.322 53.050 -0.172 0.000 0.973 49 N CB 1.633 39.998 38.487 -0.203 0.000 1.105 49 N HN -0.189 nan 8.380 nan 0.000 0.470 50 P HA -0.075 nan 4.420 nan 0.000 0.220 50 P C 0.246 177.496 177.300 -0.084 0.000 1.144 50 P CA 1.033 64.082 63.100 -0.084 0.000 0.800 50 P CB 0.408 32.074 31.700 -0.056 0.000 0.772 51 D N -1.898 118.446 120.400 -0.092 0.000 2.249 51 D HA -0.012 4.631 4.640 0.005 0.000 0.205 51 D C 0.370 176.612 176.300 -0.096 0.000 0.962 51 D CA 0.787 54.744 54.000 -0.071 0.000 0.860 51 D CB -0.549 40.227 40.800 -0.040 0.000 0.955 51 D HN 0.121 nan 8.370 nan 0.000 0.505 52 T N 0.800 115.233 114.554 -0.201 0.000 2.831 52 T HA 0.082 4.436 4.350 0.005 0.000 0.291 52 T C 1.343 175.965 174.700 -0.130 0.000 0.981 52 T CA 0.403 62.341 62.100 -0.270 0.000 1.174 52 T CB 0.853 69.346 68.868 -0.626 0.000 0.929 52 T HN 0.119 nan 8.240 nan 0.000 0.532 53 T N -0.768 113.768 114.554 -0.031 0.000 3.092 53 T HA 0.224 4.578 4.350 0.005 0.000 0.258 53 T C 0.854 175.627 174.700 0.121 0.000 1.031 53 T CA -0.509 61.611 62.100 0.032 0.000 0.925 53 T CB -0.052 68.828 68.868 0.021 0.000 1.036 53 T HN 0.675 nan 8.240 nan 0.000 0.544 54 T N 0.009 114.639 114.554 0.126 0.000 2.926 54 T HA 0.783 5.136 4.350 0.005 0.000 0.289 54 T C -0.636 174.115 174.700 0.084 0.000 1.054 54 T CA -0.652 61.596 62.100 0.248 0.000 1.015 54 T CB 2.032 71.133 68.868 0.390 0.000 1.167 54 T HN 0.517 nan 8.240 nan 0.000 0.526 55 S N -0.651 115.133 115.700 0.140 0.000 2.558 55 S HA 0.711 5.184 4.470 0.005 0.000 0.277 55 S C -1.776 172.841 174.600 0.029 0.000 1.143 55 S CA -1.271 56.793 58.200 -0.226 0.000 0.865 55 S CB 0.544 63.567 63.200 -0.296 0.000 1.102 55 S HN 1.326 nan 8.310 nan 0.000 0.454 56 W N 0.112 121.309 121.300 -0.173 0.000 3.038 56 W HA 0.684 5.346 4.660 0.005 0.000 0.347 56 W C 0.485 176.807 176.519 -0.328 0.000 1.219 56 W CA -1.042 56.116 57.345 -0.312 0.000 1.142 56 W CB 0.118 29.428 29.460 -0.249 0.000 1.484 56 W HN 0.657 nan 8.180 nan 0.000 0.586 57 H N -0.405 118.701 119.070 0.059 0.000 2.431 57 H HA 0.222 4.781 4.556 0.005 0.000 0.295 57 H C -0.530 174.533 175.328 -0.440 0.000 1.038 57 H CA 0.940 56.815 56.048 -0.288 0.000 1.360 57 H CB 0.360 29.871 29.762 -0.418 0.000 1.433 57 H HN 0.118 nan 8.280 nan 0.000 0.536 58 F N 0.262 120.457 119.950 0.410 0.000 2.591 58 F HA 0.346 4.876 4.527 0.005 0.000 0.309 58 F C -0.172 175.913 175.800 0.476 0.000 1.098 58 F CA -0.766 57.399 58.000 0.275 0.000 0.937 58 F CB 2.241 41.370 39.000 0.215 0.000 1.250 58 F HN -0.342 nan 8.300 nan 0.000 0.447 59 T N 2.548 117.468 114.554 0.609 0.000 2.841 59 T HA 0.668 5.022 4.350 0.005 0.000 0.285 59 T C -1.049 173.873 174.700 0.369 0.000 0.991 59 T CA -0.626 61.807 62.100 0.555 0.000 0.966 59 T CB 1.664 70.971 68.868 0.732 0.000 0.962 59 T HN 0.284 nan 8.240 nan 0.000 0.438 60 V N 3.926 123.990 119.914 0.251 0.000 2.555 60 V HA 0.639 4.762 4.120 0.005 0.000 0.302 60 V C -0.416 175.769 176.094 0.152 0.000 1.038 60 V CA -0.939 61.479 62.300 0.197 0.000 0.887 60 V CB 1.820 33.739 31.823 0.159 0.000 0.991 60 V HN 1.033 nan 8.190 nan 0.000 0.434 61 D N 1.438 121.930 120.400 0.153 0.000 2.727 61 D HA 0.310 4.954 4.640 0.005 0.000 0.264 61 D C 0.411 176.770 176.300 0.099 0.000 1.101 61 D CA -0.483 53.594 54.000 0.128 0.000 1.122 61 D CB 0.635 41.522 40.800 0.146 0.000 1.390 61 D HN 0.479 nan 8.370 nan 0.000 0.606 62 D N -1.695 118.757 120.400 0.087 0.000 2.371 62 D HA -0.093 4.550 4.640 0.005 0.000 0.221 62 D C 0.982 177.318 176.300 0.061 0.000 0.986 62 D CA 0.954 54.991 54.000 0.062 0.000 0.899 62 D CB -0.197 40.638 40.800 0.058 0.000 0.902 62 D HN 0.606 nan 8.370 nan 0.000 0.530 63 K N -0.694 119.753 120.400 0.077 0.000 2.491 63 K HA 0.176 4.499 4.320 0.005 0.000 0.211 63 K C 0.285 176.921 176.600 0.060 0.000 1.210 63 K CA -0.339 55.986 56.287 0.064 0.000 1.003 63 K CB 0.516 33.057 32.500 0.068 0.000 1.009 63 K HN 0.306 nan 8.250 nan 0.000 0.577 64 E N 0.486 120.742 120.200 0.095 0.000 2.429 64 E HA 0.345 4.699 4.350 0.005 0.000 0.277 64 E C -1.460 175.234 176.600 0.157 0.000 1.130 64 E CA -1.001 55.453 56.400 0.089 0.000 0.875 64 E CB 0.814 30.573 29.700 0.099 0.000 1.443 64 E HN 0.054 nan 8.360 nan 0.000 0.444 65 I N 0.370 121.021 120.570 0.134 0.000 2.689 65 I HA 0.463 4.636 4.170 0.005 0.000 0.299 65 I C -1.464 174.761 176.117 0.179 0.000 1.059 65 I CA -0.993 60.431 61.300 0.206 0.000 1.055 65 I CB 1.863 39.951 38.000 0.147 0.000 1.243 65 I HN 0.443 nan 8.210 nan 0.000 0.425 66 Y N 3.234 123.642 120.300 0.180 0.000 2.376 66 Y HA 0.394 4.947 4.550 0.005 0.000 0.340 66 Y C -0.174 175.680 175.900 -0.076 0.000 0.965 66 Y CA -0.484 57.669 58.100 0.087 0.000 1.078 66 Y CB 1.996 40.526 38.460 0.117 0.000 1.193 66 Y HN 0.431 nan 8.280 nan 0.000 0.452 67 Q N 2.899 122.736 119.800 0.063 0.000 2.307 67 Q HA 0.283 4.626 4.340 0.005 0.000 0.262 67 Q C -0.370 175.548 176.000 -0.137 0.000 0.961 67 Q CA -0.467 55.279 55.803 -0.095 0.000 0.882 67 Q CB 0.760 29.609 28.738 0.186 0.000 1.264 67 Q HN 0.860 nan 8.270 nan 0.000 0.446 68 H N 2.812 121.822 119.070 -0.101 0.000 2.681 68 H HA 0.226 4.785 4.556 0.005 0.000 0.268 68 H C -0.354 174.665 175.328 -0.516 0.000 0.967 68 H CA 0.179 56.107 56.048 -0.201 0.000 1.233 68 H CB 1.011 30.562 29.762 -0.352 0.000 1.445 68 H HN 0.308 nan 8.280 nan 0.000 0.494 69 L N 2.290 123.121 121.223 -0.653 0.000 2.409 69 L HA 0.398 4.741 4.340 0.005 0.000 0.262 69 L C -2.332 173.956 176.870 -0.971 0.000 0.992 69 L CA -2.375 51.954 54.840 -0.852 0.000 0.817 69 L CB 2.629 44.335 42.059 -0.590 0.000 1.350 69 L HN -0.136 nan 8.230 nan 0.000 0.411 70 P HA 0.144 nan 4.420 nan 0.000 0.272 70 P C 0.651 177.870 177.300 -0.135 0.000 1.223 70 P CA -0.229 62.636 63.100 -0.391 0.000 0.784 70 P CB 0.905 32.557 31.700 -0.080 0.000 0.923 71 L N 1.161 122.356 121.223 -0.047 0.000 2.551 71 L HA -0.069 4.274 4.340 0.005 0.000 0.228 71 L C 1.883 178.710 176.870 -0.072 0.000 1.153 71 L CA 0.749 55.517 54.840 -0.120 0.000 0.851 71 L CB -0.909 41.115 42.059 -0.058 0.000 0.959 71 L HN 0.505 nan 8.230 nan 0.000 0.451 72 N N -0.615 118.084 118.700 -0.001 0.000 2.280 72 N HA -0.005 4.738 4.740 0.005 0.000 0.192 72 N C 0.250 175.763 175.510 0.005 0.000 1.109 72 N CA 0.058 53.119 53.050 0.017 0.000 0.855 72 N CB 0.449 38.962 38.487 0.043 0.000 0.974 72 N HN 0.372 nan 8.380 nan 0.000 0.482 73 E N 0.438 120.634 120.200 -0.007 0.000 2.281 73 E HA 0.230 4.583 4.350 0.005 0.000 0.262 73 E C -0.472 176.155 176.600 0.044 0.000 0.933 73 E CA -0.943 55.445 56.400 -0.020 0.000 0.809 73 E CB 1.322 30.963 29.700 -0.098 0.000 1.242 73 E HN 0.296 nan 8.360 nan 0.000 0.418 74 N N -0.030 118.646 118.700 -0.040 0.000 2.478 74 N HA 0.520 5.263 4.740 0.005 0.000 0.275 74 N C -0.431 174.904 175.510 -0.292 0.000 1.221 74 N CA -0.501 52.512 53.050 -0.063 0.000 0.979 74 N CB 1.576 39.988 38.487 -0.125 0.000 1.202 74 N HN 0.472 nan 8.380 nan 0.000 0.564 75 G N -1.796 106.828 108.800 -0.294 0.000 2.766 75 G HA2 0.554 4.518 3.960 0.005 0.000 0.288 75 G HA3 0.554 4.518 3.960 0.005 0.000 0.288 75 G C -1.981 172.749 174.900 -0.284 0.000 1.408 75 G CA -1.043 43.827 45.100 -0.384 0.000 0.852 75 G HN 0.552 nan 8.290 nan 0.000 0.487 76 W N 0.912 122.257 121.300 0.076 0.000 2.296 76 W HA 0.526 5.188 4.660 0.004 0.000 0.316 76 W C 0.487 177.068 176.519 0.104 0.000 1.022 76 W CA -0.534 56.817 57.345 0.009 0.000 1.324 76 W CB 1.007 30.477 29.460 0.016 0.000 1.227 76 W HN 0.971 nan 8.180 nan 0.000 0.409 77 H N -0.710 118.540 119.070 0.299 0.000 3.337 77 H HA 0.256 4.815 4.556 0.006 0.000 0.223 77 H C 1.351 176.713 175.328 0.056 0.000 1.033 77 H CA 0.302 56.432 56.048 0.136 0.000 1.027 77 H CB -0.473 29.346 29.762 0.096 0.000 1.113 77 H HN 0.251 nan 8.280 nan 0.000 0.709 78 A N 1.569 124.190 122.820 -0.330 0.000 2.021 78 A HA 0.455 4.778 4.320 0.005 0.000 0.216 78 A C 2.119 179.871 177.584 0.280 0.000 1.163 78 A CA 0.932 52.959 52.037 -0.016 0.000 0.676 78 A CB -0.953 17.875 19.000 -0.286 0.000 0.818 78 A HN 1.262 nan 8.150 nan 0.000 0.453 79 G N 0.609 109.502 108.800 0.154 0.000 2.256 79 G HA2 -0.182 3.782 3.960 0.005 0.000 0.272 79 G HA3 -0.182 3.782 3.960 0.005 0.000 0.272 79 G C -0.205 174.754 174.900 0.097 0.000 1.076 79 G CA 0.605 45.802 45.100 0.161 0.000 0.882 79 G HN 0.963 nan 8.290 nan 0.000 0.497 80 D N -1.391 119.025 120.400 0.026 0.000 2.785 80 D HA 0.429 5.072 4.640 0.005 0.000 0.324 80 D C 1.481 177.756 176.300 -0.042 0.000 1.523 80 D CA 0.585 54.583 54.000 -0.002 0.000 0.789 80 D CB -0.264 40.535 40.800 -0.002 0.000 1.171 80 D HN 1.504 nan 8.370 nan 0.000 0.447 81 G N 2.546 111.314 108.800 -0.054 0.000 2.686 81 G HA2 -0.413 3.550 3.960 0.005 0.000 0.329 81 G HA3 -0.413 3.550 3.960 0.005 0.000 0.329 81 G C 0.525 175.429 174.900 0.007 0.000 1.187 81 G CA 0.555 45.608 45.100 -0.077 0.000 0.965 81 G HN 0.464 nan 8.290 nan 0.000 0.549 82 N N 1.681 120.375 118.700 -0.009 0.000 2.275 82 N HA 0.449 5.193 4.740 0.005 0.000 0.236 82 N C 0.964 176.438 175.510 -0.060 0.000 1.154 82 N CA 0.075 53.128 53.050 0.005 0.000 0.866 82 N CB 0.710 39.180 38.487 -0.028 0.000 1.093 82 N HN 0.730 nan 8.380 nan 0.000 0.515 83 G N -0.364 108.379 108.800 -0.095 0.000 2.570 83 G HA2 -0.002 3.962 3.960 0.005 0.000 0.276 83 G HA3 -0.002 3.962 3.960 0.005 0.000 0.276 83 G C 0.847 175.584 174.900 -0.272 0.000 1.346 83 G CA -0.327 44.686 45.100 -0.145 0.000 1.034 83 G HN 0.063 nan 8.290 nan 0.000 0.512 84 S N -0.280 115.188 115.700 -0.387 0.000 2.382 84 S HA -0.129 4.345 4.470 0.005 0.000 0.228 84 S C 2.575 176.625 174.600 -0.916 0.000 1.027 84 S CA 1.546 59.435 58.200 -0.519 0.000 0.991 84 S CB -0.637 62.307 63.200 -0.427 0.000 0.823 84 S HN 0.826 nan 8.310 nan 0.000 0.469 85 G N 2.239 109.980 108.800 -1.766 0.000 2.476 85 G HA2 -0.263 3.700 3.960 0.005 0.000 0.218 85 G HA3 -0.263 3.700 3.960 0.005 0.000 0.218 85 G C 1.407 175.901 174.900 -0.676 0.000 1.164 85 G CA 0.944 44.975 45.100 -1.782 0.000 0.768 85 G HN 0.435 nan 8.290 nan 0.000 0.560 86 N N -0.289 118.136 118.700 -0.458 0.000 2.336 86 N HA 0.019 4.762 4.740 0.005 0.000 0.177 86 N C 2.177 177.620 175.510 -0.111 0.000 1.018 86 N CA 0.358 53.271 53.050 -0.229 0.000 0.878 86 N CB 0.007 38.538 38.487 0.075 0.000 0.997 86 N HN 0.113 nan 8.380 nan 0.000 0.433 87 R N 0.197 120.627 120.500 -0.117 0.000 2.265 87 R HA 0.280 4.624 4.340 0.005 0.000 0.194 87 R C 0.356 176.635 176.300 -0.036 0.000 0.931 87 R CA 0.105 56.163 56.100 -0.069 0.000 1.032 87 R CB 0.383 30.637 30.300 -0.077 0.000 0.980 87 R HN 0.028 nan 8.270 nan 0.000 0.497 88 A N 0.776 123.570 122.820 -0.043 0.000 2.663 88 A HA 0.301 4.624 4.320 0.005 0.000 0.273 88 A C -0.163 177.507 177.584 0.142 0.000 0.932 88 A CA -0.223 51.848 52.037 0.057 0.000 1.055 88 A CB 0.207 19.278 19.000 0.117 0.000 1.206 88 A HN 0.102 nan 8.150 nan 0.000 0.485 89 S N -0.365 115.401 115.700 0.111 0.000 2.579 89 S HA 0.775 5.248 4.470 0.005 0.000 0.272 89 S C -1.040 173.669 174.600 0.182 0.000 1.141 89 S CA -0.616 57.710 58.200 0.211 0.000 0.843 89 S CB 1.101 64.463 63.200 0.271 0.000 1.122 89 S HN 0.297 nan 8.310 nan 0.000 0.468 90 I N 2.222 122.864 120.570 0.120 0.000 2.336 90 I HA 0.488 4.661 4.170 0.005 0.000 0.292 90 I C 0.902 177.173 176.117 0.257 0.000 0.991 90 I CA -0.659 60.632 61.300 -0.015 0.000 1.227 90 I CB 1.411 39.337 38.000 -0.123 0.000 1.366 90 I HN 0.880 nan 8.210 nan 0.000 0.466 91 G N 7.434 116.462 108.800 0.380 0.000 2.325 91 G HA2 0.660 4.623 3.960 0.005 0.000 0.298 91 G HA3 0.660 4.623 3.960 0.005 0.000 0.298 91 G C -0.586 174.505 174.900 0.319 0.000 1.134 91 G CA -0.348 44.787 45.100 0.058 0.000 0.876 91 G HN 0.514 nan 8.290 nan 0.000 0.452 92 I N 1.951 122.714 120.570 0.321 0.000 2.418 92 I HA 0.291 4.464 4.170 0.005 0.000 0.287 92 I C -0.483 175.753 176.117 0.199 0.000 1.008 92 I CA -0.688 60.817 61.300 0.341 0.000 1.104 92 I CB 2.186 40.370 38.000 0.307 0.000 1.264 92 I HN 0.287 nan 8.210 nan 0.000 0.438 93 E N 6.642 126.895 120.200 0.088 0.000 2.191 93 E HA 0.581 4.934 4.350 0.005 0.000 0.274 93 E C -0.891 175.733 176.600 0.041 0.000 0.948 93 E CA -0.686 55.651 56.400 -0.105 0.000 0.802 93 E CB 2.973 32.350 29.700 -0.538 0.000 1.137 93 E HN 0.451 nan 8.360 nan 0.000 0.397 94 I N 2.313 122.909 120.570 0.042 0.000 2.406 94 I HA 0.249 4.422 4.170 0.005 0.000 0.290 94 I C 0.069 176.253 176.117 0.111 0.000 0.999 94 I CA -0.783 60.577 61.300 0.101 0.000 1.124 94 I CB 1.384 39.465 38.000 0.136 0.000 1.289 94 I HN 0.339 nan 8.210 nan 0.000 0.441 95 C N 4.298 123.656 119.300 0.097 0.000 2.656 95 C HA 0.135 4.598 4.460 0.005 0.000 0.391 95 C C 1.264 176.391 174.990 0.228 0.000 1.300 95 C CA -0.269 58.805 59.018 0.094 0.000 2.302 95 C CB -0.091 27.700 27.740 0.085 0.000 2.655 95 C HN 0.776 nan 8.230 nan 0.000 0.656 96 E N 0.490 120.781 120.200 0.151 0.000 2.876 96 E HA 0.035 4.388 4.350 0.005 0.000 0.208 96 E C -0.469 176.181 176.600 0.084 0.000 0.981 96 E CA -0.206 56.262 56.400 0.113 0.000 1.174 96 E CB 0.027 29.708 29.700 -0.031 0.000 1.047 96 E HN 0.739 nan 8.360 nan 0.000 0.477 97 N N 1.158 119.924 118.700 0.110 0.000 2.365 97 N HA -0.071 4.672 4.740 0.005 0.000 0.265 97 N C 0.976 176.530 175.510 0.073 0.000 1.288 97 N CA 0.563 53.666 53.050 0.088 0.000 0.869 97 N CB 1.287 39.835 38.487 0.101 0.000 1.071 97 N HN 0.028 nan 8.380 nan 0.000 0.480 98 A N 2.955 125.804 122.820 0.049 0.000 1.940 98 A HA -0.283 4.040 4.320 0.005 0.000 0.221 98 A C 1.402 179.015 177.584 0.048 0.000 1.190 98 A CA 1.969 54.030 52.037 0.039 0.000 0.647 98 A CB -0.597 18.418 19.000 0.025 0.000 0.821 98 A HN 0.866 nan 8.150 nan 0.000 0.457 99 D N -0.683 119.747 120.400 0.050 0.000 2.346 99 D HA 0.278 4.922 4.640 0.005 0.000 0.248 99 D C 0.601 176.938 176.300 0.062 0.000 1.173 99 D CA 0.757 54.787 54.000 0.050 0.000 0.878 99 D CB -0.644 40.183 40.800 0.045 0.000 0.919 99 D HN 0.363 nan 8.370 nan 0.000 0.513 100 G N -0.701 108.145 108.800 0.076 0.000 2.816 100 G HA2 0.346 4.309 3.960 0.005 0.000 0.288 100 G HA3 0.346 4.309 3.960 0.005 0.000 0.288 100 G C -1.483 173.478 174.900 0.103 0.000 1.334 100 G CA -0.665 44.489 45.100 0.090 0.000 0.978 100 G HN 0.014 nan 8.290 nan 0.000 0.493 101 D N -0.012 120.449 120.400 0.103 0.000 2.472 101 D HA 0.229 4.872 4.640 0.005 0.000 0.234 101 D C 0.598 176.980 176.300 0.136 0.000 1.088 101 D CA -0.819 53.245 54.000 0.106 0.000 0.882 101 D CB 0.956 41.793 40.800 0.061 0.000 1.037 101 D HN 0.060 nan 8.370 nan 0.000 0.520 102 F N 3.930 123.903 119.950 0.038 0.000 2.126 102 F HA -0.157 4.373 4.527 0.005 0.000 0.299 102 F C 2.011 177.842 175.800 0.051 0.000 1.096 102 F CA 1.799 59.825 58.000 0.043 0.000 1.255 102 F CB -0.116 38.905 39.000 0.035 0.000 0.997 102 F HN 0.458 nan 8.300 nan 0.000 0.479 103 A N -0.066 122.763 122.820 0.015 0.000 1.892 103 A HA -0.300 4.023 4.320 0.005 0.000 0.218 103 A C 2.245 179.761 177.584 -0.114 0.000 1.188 103 A CA 2.181 54.179 52.037 -0.064 0.000 0.631 103 A CB -0.909 18.105 19.000 0.024 0.000 0.822 103 A HN 0.413 nan 8.150 nan 0.000 0.447 104 K N -0.442 119.921 120.400 -0.061 0.000 2.097 104 K HA -0.010 4.313 4.320 0.005 0.000 0.206 104 K C 2.068 178.634 176.600 -0.055 0.000 1.049 104 K CA 1.316 57.572 56.287 -0.051 0.000 0.933 104 K CB -0.357 32.133 32.500 -0.016 0.000 0.717 104 K HN 0.389 nan 8.250 nan 0.000 0.442 105 A N -0.144 122.622 122.820 -0.091 0.000 1.902 105 A HA -0.140 4.183 4.320 0.005 0.000 0.217 105 A C 2.173 179.677 177.584 -0.134 0.000 1.181 105 A CA 2.140 54.127 52.037 -0.083 0.000 0.623 105 A CB -1.046 17.906 19.000 -0.081 0.000 0.818 105 A HN 0.395 nan 8.150 nan 0.000 0.443 106 T N 0.370 114.737 114.554 -0.312 0.000 2.720 106 T HA -0.068 4.285 4.350 0.005 0.000 0.268 106 T C 2.190 176.898 174.700 0.013 0.000 1.037 106 T CA 1.674 63.661 62.100 -0.187 0.000 1.144 106 T CB -0.426 68.290 68.868 -0.253 0.000 0.864 106 T HN 0.602 nan 8.240 nan 0.000 0.444 107 A N 2.429 125.236 122.820 -0.021 0.000 1.873 107 A HA -0.128 4.195 4.320 0.005 0.000 0.215 107 A C 2.236 179.896 177.584 0.126 0.000 1.186 107 A CA 1.397 53.446 52.037 0.019 0.000 0.616 107 A CB -0.623 18.347 19.000 -0.050 0.000 0.823 107 A HN 0.393 nan 8.150 nan 0.000 0.442 108 N N 0.695 119.477 118.700 0.136 0.000 2.205 108 N HA -0.134 4.609 4.740 0.005 0.000 0.186 108 N C 1.759 177.411 175.510 0.237 0.000 1.015 108 N CA 1.553 54.733 53.050 0.216 0.000 0.862 108 N CB -0.533 38.039 38.487 0.142 0.000 0.986 108 N HN 0.506 nan 8.380 nan 0.000 0.429 109 A N 1.033 123.952 122.820 0.165 0.000 1.929 109 A HA -0.107 4.216 4.320 0.005 0.000 0.216 109 A C 2.147 179.819 177.584 0.146 0.000 1.176 109 A CA 0.974 53.113 52.037 0.170 0.000 0.628 109 A CB -0.445 18.670 19.000 0.192 0.000 0.816 109 A HN 0.296 nan 8.150 nan 0.000 0.444 110 Q N -1.872 117.992 119.800 0.106 0.000 2.170 110 Q HA -0.219 4.124 4.340 0.005 0.000 0.203 110 Q C 1.830 177.835 176.000 0.009 0.000 0.976 110 Q CA 1.582 57.358 55.803 -0.045 0.000 0.858 110 Q CB -0.272 28.375 28.738 -0.152 0.000 0.907 110 Q HN 0.888 nan 8.270 nan 0.000 0.433 111 W N 1.322 122.599 121.300 -0.039 0.000 2.353 111 W HA -0.252 4.412 4.660 0.006 0.000 0.319 111 W C 1.812 178.284 176.519 -0.079 0.000 1.207 111 W CA 1.306 58.625 57.345 -0.043 0.000 1.291 111 W CB -0.662 28.782 29.460 -0.026 0.000 1.159 111 W HN 0.156 nan 8.180 nan 0.000 0.478 112 L N 1.265 122.389 121.223 -0.165 0.000 2.021 112 L HA -0.253 4.090 4.340 0.005 0.000 0.215 112 L C 2.377 179.008 176.870 -0.398 0.000 1.074 112 L CA 2.321 56.874 54.840 -0.479 0.000 0.760 112 L CB -1.173 40.757 42.059 -0.216 0.000 0.889 112 L HN 0.216 nan 8.230 nan 0.000 0.433 113 I N -0.596 119.857 120.570 -0.194 0.000 2.208 113 I HA -0.333 3.840 4.170 0.005 0.000 0.245 113 I C 2.583 178.590 176.117 -0.183 0.000 1.097 113 I CA 1.753 62.977 61.300 -0.126 0.000 1.363 113 I CB -0.514 37.453 38.000 -0.055 0.000 1.051 113 I HN 0.370 nan 8.210 nan 0.000 0.413 114 K N 0.774 121.025 120.400 -0.247 0.000 2.097 114 K HA -0.155 4.168 4.320 0.005 0.000 0.205 114 K C 2.018 178.446 176.600 -0.288 0.000 1.050 114 K CA 1.837 57.983 56.287 -0.236 0.000 0.938 114 K CB -0.053 32.316 32.500 -0.217 0.000 0.718 114 K HN 0.224 nan 8.250 nan 0.000 0.442 115 T N 1.758 116.019 114.554 -0.488 0.000 2.746 115 T HA -0.107 4.246 4.350 0.005 0.000 0.267 115 T C 1.664 176.209 174.700 -0.258 0.000 1.039 115 T CA 0.959 62.768 62.100 -0.485 0.000 1.142 115 T CB -0.063 68.283 68.868 -0.871 0.000 0.866 115 T HN 0.061 nan 8.240 nan 0.000 0.444 116 L N 0.573 121.677 121.223 -0.199 0.000 2.109 116 L HA 0.169 4.512 4.340 0.005 0.000 0.207 116 L C 2.426 179.322 176.870 0.043 0.000 1.086 116 L CA 1.423 56.267 54.840 0.008 0.000 0.760 116 L CB -0.953 41.123 42.059 0.028 0.000 0.910 116 L HN 0.288 nan 8.230 nan 0.000 0.437 117 M N -1.376 118.204 119.600 -0.032 0.000 2.149 117 M HA -0.231 4.252 4.480 0.005 0.000 0.261 117 M C 2.254 178.538 176.300 -0.027 0.000 1.064 117 M CA 1.942 57.230 55.300 -0.020 0.000 1.102 117 M CB -0.412 32.156 32.600 -0.054 0.000 1.369 117 M HN 0.303 nan 8.290 nan 0.000 0.408 118 A N -0.251 122.531 122.820 -0.063 0.000 1.874 118 A HA -0.119 4.204 4.320 0.005 0.000 0.214 118 A C 1.909 179.445 177.584 -0.080 0.000 1.189 118 A CA 1.405 53.399 52.037 -0.071 0.000 0.615 118 A CB -0.565 18.380 19.000 -0.091 0.000 0.830 118 A HN 0.449 nan 8.150 nan 0.000 0.443 119 E N -1.012 119.129 120.200 -0.099 0.000 2.150 119 E HA -0.141 4.212 4.350 0.005 0.000 0.193 119 E C 1.009 177.398 176.600 -0.352 0.000 0.985 119 E CA 1.023 57.304 56.400 -0.199 0.000 0.814 119 E CB -0.069 29.510 29.700 -0.200 0.000 0.752 119 E HN 0.701 nan 8.360 nan 0.000 0.466 120 H N -0.702 118.347 119.070 -0.034 0.000 2.592 120 H HA 0.132 4.691 4.556 0.005 0.000 0.279 120 H C 0.006 175.316 175.328 -0.029 0.000 1.089 120 H CA -0.143 55.891 56.048 -0.024 0.000 1.150 120 H CB 0.486 30.239 29.762 -0.015 0.000 1.575 120 H HN 0.058 nan 8.280 nan 0.000 0.547 121 N N 1.397 120.110 118.700 0.023 0.000 2.671 121 N HA -0.178 4.565 4.740 0.005 0.000 0.261 121 N C -0.844 174.669 175.510 0.005 0.000 1.053 121 N CA 0.414 53.464 53.050 0.000 0.000 0.732 121 N CB -1.328 37.154 38.487 -0.009 0.000 0.887 121 N HN 0.432 nan 8.380 nan 0.000 0.546 122 I N 1.308 121.882 120.570 0.006 0.000 2.382 122 I HA 0.150 4.323 4.170 0.005 0.000 0.286 122 I C 0.981 177.080 176.117 -0.030 0.000 1.002 122 I CA -0.720 60.571 61.300 -0.016 0.000 1.135 122 I CB 1.629 39.636 38.000 0.012 0.000 1.288 122 I HN 0.251 nan 8.210 nan 0.000 0.448 123 S N 5.343 121.016 115.700 -0.046 0.000 2.580 123 S HA 0.054 4.528 4.470 0.005 0.000 0.266 123 S C 0.902 175.482 174.600 -0.034 0.000 1.354 123 S CA -0.499 57.676 58.200 -0.041 0.000 1.008 123 S CB 1.037 64.211 63.200 -0.044 0.000 0.898 123 S HN 0.628 nan 8.310 nan 0.000 0.555 124 L N 1.439 122.640 121.223 -0.037 0.000 2.201 124 L HA 0.146 4.489 4.340 0.005 0.000 0.212 124 L C 2.464 179.325 176.870 -0.014 0.000 1.105 124 L CA 2.040 56.856 54.840 -0.039 0.000 0.775 124 L CB -1.493 40.529 42.059 -0.062 0.000 0.913 124 L HN 0.918 nan 8.230 nan 0.000 0.440 125 A N -0.537 122.275 122.820 -0.014 0.000 1.969 125 A HA -0.151 4.172 4.320 0.005 0.000 0.218 125 A C 1.755 179.345 177.584 0.010 0.000 1.169 125 A CA 1.541 53.577 52.037 -0.002 0.000 0.635 125 A CB -0.651 18.343 19.000 -0.009 0.000 0.810 125 A HN 0.557 nan 8.150 nan 0.000 0.445 126 N N -0.274 118.430 118.700 0.008 0.000 2.370 126 N HA 0.119 4.862 4.740 0.005 0.000 0.198 126 N C -0.535 175.088 175.510 0.188 0.000 1.156 126 N CA 0.194 53.280 53.050 0.060 0.000 0.839 126 N CB 0.316 38.705 38.487 -0.164 0.000 0.989 126 N HN 0.168 nan 8.380 nan 0.000 0.468 127 V N 1.923 121.926 119.914 0.148 0.000 2.320 127 V HA 0.263 4.386 4.120 0.005 0.000 0.265 127 V C 0.319 176.600 176.094 0.312 0.000 1.048 127 V CA -0.702 61.730 62.300 0.221 0.000 0.865 127 V CB 0.717 32.627 31.823 0.144 0.000 1.043 127 V HN -0.013 nan 8.190 nan 0.000 0.474 128 V N 4.495 124.579 119.914 0.283 0.000 3.103 128 V HA 0.831 4.954 4.120 0.005 0.000 0.318 128 V C -2.600 173.558 176.094 0.106 0.000 1.114 128 V CA -2.456 59.915 62.300 0.118 0.000 1.020 128 V CB 2.431 34.042 31.823 -0.353 0.000 1.085 128 V HN 0.577 nan 8.190 nan 0.000 0.446 129 P HA 0.286 nan 4.420 nan 0.000 0.283 129 P C 0.445 177.644 177.300 -0.168 0.000 1.278 129 P CA -0.188 62.645 63.100 -0.445 0.000 0.834 129 P CB 1.165 32.223 31.700 -1.069 0.000 1.150 130 H N 0.658 119.586 119.070 -0.236 0.000 2.352 130 H HA -0.171 4.388 4.556 0.005 0.000 0.299 130 H C 2.047 177.350 175.328 -0.042 0.000 1.097 130 H CA 1.676 57.681 56.048 -0.072 0.000 1.311 130 H CB 0.206 29.962 29.762 -0.010 0.000 1.377 130 H HN 0.318 nan 8.280 nan 0.000 0.504 131 K N -0.074 120.263 120.400 -0.105 0.000 2.173 131 K HA -0.289 4.035 4.320 0.005 0.000 0.207 131 K C 2.060 178.555 176.600 -0.176 0.000 1.046 131 K CA 1.786 57.956 56.287 -0.194 0.000 0.929 131 K CB -0.391 31.972 32.500 -0.228 0.000 0.720 131 K HN 0.375 nan 8.250 nan 0.000 0.453 132 Y N -0.339 119.724 120.300 -0.396 0.000 2.207 132 Y HA -0.250 4.304 4.550 0.006 0.000 0.287 132 Y C 1.351 176.946 175.900 -0.507 0.000 1.156 132 Y CA 1.906 59.678 58.100 -0.546 0.000 1.182 132 Y CB -0.317 37.654 38.460 -0.817 0.000 0.979 132 Y HN 0.191 nan 8.280 nan 0.000 0.521 133 W N -0.928 120.328 121.300 -0.073 0.000 2.488 133 W HA -0.038 4.622 4.660 0.001 0.000 0.304 133 W C 2.828 179.284 176.519 -0.106 0.000 1.175 133 W CA 1.187 58.457 57.345 -0.125 0.000 1.365 133 W CB -0.722 28.763 29.460 0.042 0.000 1.131 133 W HN 0.097 nan 8.180 nan 0.000 0.520 134 S N -1.279 114.518 115.700 0.162 0.000 2.497 134 S HA 0.420 4.893 4.470 0.005 0.000 0.218 134 S C 1.608 176.162 174.600 -0.076 0.000 1.023 134 S CA 0.682 58.902 58.200 0.034 0.000 0.913 134 S CB 0.431 63.662 63.200 0.051 0.000 0.800 134 S HN 0.488 nan 8.310 nan 0.000 0.505 135 G N 1.410 110.129 108.800 -0.135 0.000 2.201 135 G HA2 -0.238 3.726 3.960 0.005 0.000 0.212 135 G HA3 -0.238 3.726 3.960 0.005 0.000 0.212 135 G C -0.024 174.776 174.900 -0.167 0.000 0.994 135 G CA 0.073 45.090 45.100 -0.139 0.000 0.644 135 G HN 0.760 nan 8.290 nan 0.000 0.508 136 K N 1.123 121.374 120.400 -0.248 0.000 2.382 136 K HA 0.280 4.603 4.320 0.005 0.000 0.275 136 K C -0.078 176.395 176.600 -0.211 0.000 1.009 136 K CA -0.150 55.987 56.287 -0.250 0.000 0.970 136 K CB 0.292 32.562 32.500 -0.383 0.000 0.934 136 K HN -0.005 nan 8.250 nan 0.000 0.479 137 E N 3.358 123.479 120.200 -0.132 0.000 1.775 137 E HA 0.048 4.401 4.350 0.005 0.000 0.266 137 E C -0.990 175.565 176.600 -0.075 0.000 1.191 137 E CA 0.097 56.436 56.400 -0.102 0.000 1.048 137 E CB -0.249 29.409 29.700 -0.071 0.000 1.081 137 E HN 0.455 nan 8.360 nan 0.000 0.434 138 C N 4.450 123.699 119.300 -0.085 0.000 2.701 138 C HA 0.428 4.891 4.460 0.005 0.000 0.336 138 C C -2.685 172.277 174.990 -0.047 0.000 1.123 138 C CA -1.966 57.055 59.018 0.006 0.000 1.326 138 C CB 1.894 29.738 27.740 0.173 0.000 1.833 138 C HN 0.365 nan 8.230 nan 0.000 0.473 139 P HA 0.180 nan 4.420 nan 0.000 0.276 139 P C 0.559 177.860 177.300 0.002 0.000 1.264 139 P CA 0.134 63.246 63.100 0.019 0.000 0.769 139 P CB 0.501 32.223 31.700 0.037 0.000 0.840 140 R N 4.800 125.296 120.500 -0.006 0.000 2.112 140 R HA -0.176 4.168 4.340 0.005 0.000 0.242 140 R C 1.218 177.502 176.300 -0.027 0.000 1.137 140 R CA 1.462 57.545 56.100 -0.028 0.000 0.944 140 R CB -0.890 29.385 30.300 -0.042 0.000 0.857 140 R HN 0.294 nan 8.270 nan 0.000 0.435 141 K N -0.053 120.316 120.400 -0.051 0.000 2.555 141 K HA 0.006 4.329 4.320 0.005 0.000 0.193 141 K C 1.063 177.715 176.600 0.086 0.000 1.032 141 K CA 0.410 56.658 56.287 -0.064 0.000 1.004 141 K CB 0.200 32.488 32.500 -0.353 0.000 0.804 141 K HN 0.160 nan 8.250 nan 0.000 0.496 142 L N -0.583 120.708 121.223 0.112 0.000 2.653 142 L HA 0.113 4.456 4.340 0.005 0.000 0.230 142 L C 1.572 178.583 176.870 0.234 0.000 1.055 142 L CA 0.675 55.614 54.840 0.166 0.000 0.880 142 L CB -0.133 41.963 42.059 0.062 0.000 1.195 142 L HN 0.021 nan 8.230 nan 0.000 0.492 143 L N 0.041 121.349 121.223 0.142 0.000 2.137 143 L HA -0.292 4.051 4.340 0.005 0.000 0.213 143 L C 2.087 179.034 176.870 0.130 0.000 1.085 143 L CA 1.671 56.566 54.840 0.092 0.000 0.760 143 L CB -0.420 41.612 42.059 -0.045 0.000 0.893 143 L HN 0.354 nan 8.230 nan 0.000 0.434 144 D N 0.788 121.253 120.400 0.108 0.000 2.084 144 D HA -0.171 4.472 4.640 0.005 0.000 0.194 144 D C 0.774 177.154 176.300 0.133 0.000 0.990 144 D CA 1.293 55.349 54.000 0.094 0.000 0.826 144 D CB 0.174 41.016 40.800 0.070 0.000 0.971 144 D HN 0.184 nan 8.370 nan 0.000 0.453 145 K N 0.164 120.665 120.400 0.167 0.000 2.901 145 K HA 0.163 4.486 4.320 0.005 0.000 0.199 145 K C 0.437 177.180 176.600 0.240 0.000 1.140 145 K CA -0.474 55.915 56.287 0.169 0.000 1.030 145 K CB -0.641 31.934 32.500 0.125 0.000 1.437 145 K HN 0.244 nan 8.250 nan 0.000 0.552 146 W N 1.915 123.266 121.300 0.085 0.000 2.374 146 W HA -0.186 4.478 4.660 0.006 0.000 0.288 146 W C -0.241 176.369 176.519 0.151 0.000 1.218 146 W CA 1.487 58.907 57.345 0.125 0.000 1.245 146 W CB 0.356 29.858 29.460 0.069 0.000 1.126 146 W HN 0.388 nan 8.180 nan 0.000 0.545 147 D N 0.015 120.472 120.400 0.096 0.000 2.097 147 D HA -0.160 4.483 4.640 0.005 0.000 0.195 147 D C 2.380 178.625 176.300 -0.091 0.000 0.989 147 D CA 1.942 55.925 54.000 -0.029 0.000 0.827 147 D CB -0.666 40.157 40.800 0.039 0.000 0.966 147 D HN 0.001 nan 8.370 nan 0.000 0.456 148 S N 0.312 116.001 115.700 -0.018 0.000 2.370 148 S HA -0.175 4.299 4.470 0.005 0.000 0.226 148 S C 1.743 176.296 174.600 -0.077 0.000 1.033 148 S CA 0.668 58.852 58.200 -0.027 0.000 1.011 148 S CB -0.466 62.754 63.200 0.032 0.000 0.852 148 S HN 0.289 nan 8.310 nan 0.000 0.457 149 F N 2.456 122.281 119.950 -0.208 0.000 2.095 149 F HA -0.107 4.423 4.527 0.005 0.000 0.298 149 F C 2.039 177.613 175.800 -0.377 0.000 1.104 149 F CA 1.511 59.340 58.000 -0.285 0.000 1.232 149 F CB -0.292 38.488 39.000 -0.367 0.000 0.987 149 F HN 0.022 nan 8.300 nan 0.000 0.475 150 K N -0.038 119.966 120.400 -0.659 0.000 2.155 150 K HA -0.011 4.312 4.320 0.005 0.000 0.203 150 K C 2.240 178.587 176.600 -0.422 0.000 1.052 150 K CA 0.883 56.779 56.287 -0.652 0.000 0.948 150 K CB -0.423 31.756 32.500 -0.535 0.000 0.728 150 K HN 0.346 nan 8.250 nan 0.000 0.448 151 A N 1.036 123.676 122.820 -0.299 0.000 2.015 151 A HA -0.063 4.260 4.320 0.005 0.000 0.219 151 A C 2.111 179.571 177.584 -0.207 0.000 1.163 151 A CA 1.654 53.572 52.037 -0.198 0.000 0.646 151 A CB -0.618 18.305 19.000 -0.129 0.000 0.806 151 A HN 0.389 nan 8.150 nan 0.000 0.448 152 G N -0.923 107.715 108.800 -0.269 0.000 3.181 152 G HA2 0.222 4.185 3.960 0.005 0.000 0.219 152 G HA3 0.222 4.185 3.960 0.005 0.000 0.219 152 G C 1.112 175.845 174.900 -0.278 0.000 1.182 152 G CA 0.275 45.234 45.100 -0.235 0.000 0.791 152 G HN 0.471 nan 8.290 nan 0.000 0.537 153 I N 0.494 120.861 120.570 -0.339 0.000 2.480 153 I HA 0.143 4.316 4.170 0.005 0.000 0.251 153 I C 1.909 177.920 176.117 -0.177 0.000 1.124 153 I CA 0.697 61.815 61.300 -0.304 0.000 1.444 153 I CB -0.343 37.449 38.000 -0.348 0.000 1.098 153 I HN 0.303 nan 8.210 nan 0.000 0.428 154 G N 0.000 108.710 108.800 -0.150 0.000 5.446 154 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 154 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 154 G CA 0.000 45.040 45.100 -0.099 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925