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 1j3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMEQVCDVFD IYAICACCKV ESKNEGKKNE VFNNYTFRGL GNKGVLPWKC DATA SEQUENCE ISLDMKYFRA VTTYVNESKY EKLKYKRCKY LNKETXXXXX XXXXXKKLQN DATA SEQUENCE VVVMGRTNWE SIPKKFKPLS NRINVILSRT LKKEDFDEDV YIINKVEDLI DATA SEQUENCE VLLGKLNYYK CFILGGSVVY QEFLEKKLIK KIYFTRINST YECDVFFPEI DATA SEQUENCE NENEYQIISV SDVYTSNNTT LDFIIYKKTN N 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 0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 M N 1.536 121.140 119.600 0.008 0.000 2.662 2 M HA 0.505 4.985 4.480 -0.000 0.000 0.310 2 M C -0.927 175.389 176.300 0.026 0.000 1.204 2 M CA -0.603 54.710 55.300 0.022 0.000 0.891 2 M CB 2.355 34.974 32.600 0.031 0.000 1.732 2 M HN 0.254 nan 8.290 nan 0.000 0.467 3 E N 1.433 121.659 120.200 0.044 0.000 2.508 3 E HA -0.074 4.275 4.350 -0.000 0.000 0.266 3 E C -0.768 175.811 176.600 -0.035 0.000 1.010 3 E CA 0.815 57.210 56.400 -0.010 0.000 0.955 3 E CB 0.477 30.149 29.700 -0.047 0.000 0.946 3 E HN 0.363 nan 8.360 nan 0.000 0.454 4 Q N 1.487 121.224 119.800 -0.105 0.000 2.256 4 Q HA 0.144 4.484 4.340 -0.000 0.000 0.257 4 Q C 0.765 176.654 176.000 -0.185 0.000 0.936 4 Q CA -0.573 55.174 55.803 -0.092 0.000 0.903 4 Q CB 1.644 30.342 28.738 -0.066 0.000 1.263 4 Q HN 0.450 nan 8.270 nan 0.000 0.440 5 V N 1.932 121.771 119.914 -0.125 0.000 2.278 5 V HA -0.383 3.737 4.120 -0.000 0.000 0.251 5 V C 2.190 178.227 176.094 -0.095 0.000 1.062 5 V CA 2.341 64.570 62.300 -0.120 0.000 1.038 5 V CB -0.970 30.893 31.823 0.068 0.000 0.646 5 V HN 1.074 nan 8.190 nan 0.000 0.447 6 C N -0.388 118.883 119.300 -0.047 0.000 2.419 6 C HA -0.137 4.322 4.460 -0.000 0.000 0.281 6 C C 2.162 177.059 174.990 -0.156 0.000 1.336 6 C CA 0.670 59.653 59.018 -0.058 0.000 1.770 6 C CB -1.253 26.476 27.740 -0.018 0.000 1.929 6 C HN 0.585 nan 8.230 nan 0.000 0.509 7 D N 1.122 121.411 120.400 -0.186 0.000 2.183 7 D HA -0.003 4.637 4.640 -0.000 0.000 0.205 7 D C 2.464 178.591 176.300 -0.289 0.000 0.962 7 D CA 1.148 55.028 54.000 -0.201 0.000 0.849 7 D CB -0.073 40.631 40.800 -0.161 0.000 0.978 7 D HN 0.466 nan 8.370 nan 0.000 0.488 8 V N 0.814 120.443 119.914 -0.474 0.000 2.307 8 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 8 V C 1.792 177.500 176.094 -0.643 0.000 1.045 8 V CA 1.339 63.205 62.300 -0.723 0.000 1.024 8 V CB -0.450 30.561 31.823 -1.353 0.000 0.651 8 V HN 0.063 nan 8.190 nan 0.000 0.449 9 F N -0.418 119.440 119.950 -0.154 0.000 2.765 9 F HA 0.262 4.789 4.527 -0.000 0.000 0.302 9 F C 0.789 176.570 175.800 -0.031 0.000 1.111 9 F CA -0.798 57.197 58.000 -0.008 0.000 1.359 9 F CB -0.763 38.257 39.000 0.033 0.000 1.097 9 F HN 0.192 nan 8.300 nan 0.000 0.577 10 D N 1.963 122.311 120.400 -0.086 0.000 2.904 10 D HA -0.220 4.420 4.640 -0.000 0.000 0.231 10 D C -0.169 175.843 176.300 -0.481 0.000 1.185 10 D CA 0.581 54.387 54.000 -0.324 0.000 0.783 10 D CB -0.889 39.808 40.800 -0.171 0.000 0.961 10 D HN 0.263 nan 8.370 nan 0.000 0.409 11 I N 1.507 121.797 120.570 -0.466 0.000 2.321 11 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 11 I C 0.150 176.011 176.117 -0.426 0.000 0.998 11 I CA -0.534 60.578 61.300 -0.313 0.000 1.227 11 I CB 0.627 38.610 38.000 -0.029 0.000 1.368 11 I HN -0.011 nan 8.210 nan 0.000 0.466 12 Y N 4.265 124.554 120.300 -0.018 0.000 2.598 12 Y HA 0.772 5.322 4.550 0.000 0.000 0.340 12 Y C 0.211 176.272 175.900 0.268 0.000 1.038 12 Y CA -1.050 57.142 58.100 0.154 0.000 1.100 12 Y CB 1.720 40.307 38.460 0.212 0.000 1.281 12 Y HN 0.526 nan 8.280 nan 0.000 0.488 13 A N 1.924 125.082 122.820 0.563 0.000 2.355 13 A HA 0.832 5.152 4.320 -0.000 0.000 0.324 13 A C -1.452 176.496 177.584 0.607 0.000 1.117 13 A CA -0.757 51.599 52.037 0.530 0.000 0.785 13 A CB 1.052 20.327 19.000 0.458 0.000 1.254 13 A HN 0.782 nan 8.150 nan 0.000 0.453 14 I N 1.766 122.684 120.570 0.581 0.000 2.569 14 I HA 0.654 4.824 4.170 -0.000 0.000 0.290 14 I C -0.645 175.705 176.117 0.388 0.000 1.088 14 I CA -0.369 61.228 61.300 0.496 0.000 1.047 14 I CB 1.493 39.755 38.000 0.438 0.000 1.237 14 I HN 1.116 nan 8.210 nan 0.000 0.421 15 C N 4.424 123.816 119.300 0.152 0.000 3.332 15 C HA 1.002 5.462 4.460 -0.000 0.000 0.329 15 C C -0.847 174.020 174.990 -0.204 0.000 1.434 15 C CA -0.381 58.621 59.018 -0.027 0.000 1.314 15 C CB 1.015 28.491 27.740 -0.440 0.000 1.664 15 C HN 1.078 nan 8.230 nan 0.000 0.457 16 A N 0.080 122.788 122.820 -0.188 0.000 2.359 16 A HA 0.824 5.144 4.320 -0.000 0.000 0.303 16 A C -0.867 176.633 177.584 -0.140 0.000 1.066 16 A CA -0.288 51.630 52.037 -0.198 0.000 0.730 16 A CB 0.807 19.836 19.000 0.048 0.000 1.211 16 A HN 1.351 nan 8.150 nan 0.000 0.439 17 C N 1.921 121.032 119.300 -0.316 0.000 2.498 17 C HA 0.744 5.203 4.460 -0.000 0.000 0.316 17 C C 0.735 175.851 174.990 0.210 0.000 1.209 17 C CA -0.962 58.059 59.018 0.006 0.000 1.518 17 C CB 0.115 27.829 27.740 -0.044 0.000 2.147 17 C HN 1.099 nan 8.230 nan 0.000 0.483 18 C N 1.690 121.218 119.300 0.379 0.000 2.484 18 C HA 0.717 5.177 4.460 -0.000 0.000 0.409 18 C C -0.176 175.016 174.990 0.337 0.000 1.434 18 C CA -0.972 58.291 59.018 0.408 0.000 1.913 18 C CB 0.168 28.279 27.740 0.619 0.000 2.028 18 C HN 0.862 nan 8.230 nan 0.000 0.516 19 K N 0.843 121.371 120.400 0.213 0.000 2.144 19 K HA 0.554 4.874 4.320 -0.000 0.000 0.270 19 K C -0.355 176.317 176.600 0.120 0.000 1.005 19 K CA -0.352 55.950 56.287 0.026 0.000 0.932 19 K CB 1.451 33.893 32.500 -0.097 0.000 1.021 19 K HN 0.713 nan 8.250 nan 0.000 0.462 20 V N -0.777 119.192 119.914 0.092 0.000 2.481 20 V HA 0.231 4.351 4.120 -0.000 0.000 0.286 20 V C 0.095 176.240 176.094 0.085 0.000 1.042 20 V CA -0.748 61.642 62.300 0.150 0.000 0.928 20 V CB 1.367 33.321 31.823 0.218 0.000 0.986 20 V HN 0.830 nan 8.190 nan 0.000 0.462 21 E N 3.807 124.069 120.200 0.104 0.000 1.795 21 E HA 0.213 4.563 4.350 -0.000 0.000 0.261 21 E C 0.281 176.913 176.600 0.053 0.000 1.238 21 E CA -0.102 56.335 56.400 0.061 0.000 1.001 21 E CB 0.027 29.766 29.700 0.064 0.000 1.065 21 E HN 1.022 nan 8.360 nan 0.000 0.418 22 S N 3.125 118.839 115.700 0.025 0.000 2.617 22 S HA 0.367 4.837 4.470 -0.000 0.000 0.283 22 S C 0.375 174.978 174.600 0.005 0.000 1.189 22 S CA -0.807 57.400 58.200 0.010 0.000 1.036 22 S CB 2.007 65.198 63.200 -0.014 0.000 1.014 22 S HN 0.523 nan 8.310 nan 0.000 0.522 23 K N 0.526 120.929 120.400 0.004 0.000 2.502 23 K HA 0.247 4.567 4.320 -0.000 0.000 0.211 23 K C -0.128 176.469 176.600 -0.005 0.000 1.259 23 K CA -0.200 56.087 56.287 0.001 0.000 0.983 23 K CB 0.300 32.805 32.500 0.008 0.000 1.054 23 K HN 0.667 nan 8.250 nan 0.000 0.572 24 N N 1.437 120.132 118.700 -0.007 0.000 2.536 24 N HA 0.104 4.844 4.740 -0.000 0.000 0.286 24 N C -0.168 175.334 175.510 -0.014 0.000 1.577 24 N CA 0.018 53.063 53.050 -0.009 0.000 0.883 24 N CB 0.911 39.395 38.487 -0.004 0.000 1.390 24 N HN 0.169 nan 8.380 nan 0.000 0.491 25 E N 0.616 120.803 120.200 -0.022 0.000 2.244 25 E HA 0.143 4.493 4.350 -0.000 0.000 0.196 25 E C 0.805 177.387 176.600 -0.029 0.000 0.939 25 E CA 0.292 56.677 56.400 -0.025 0.000 0.884 25 E CB 0.720 30.403 29.700 -0.030 0.000 0.850 25 E HN 0.321 nan 8.360 nan 0.000 0.481 26 G N 1.649 110.427 108.800 -0.037 0.000 4.340 26 G HA2 0.019 3.979 3.960 -0.000 0.000 0.232 26 G HA3 0.019 3.979 3.960 -0.000 0.000 0.232 26 G C 0.034 174.904 174.900 -0.050 0.000 3.572 26 G CA -0.582 44.496 45.100 -0.037 0.000 0.648 26 G HN -0.131 nan 8.290 nan 0.000 0.221 27 K N -0.043 120.330 120.400 -0.044 0.000 2.574 27 K HA 0.070 4.390 4.320 -0.000 0.000 0.193 27 K C 2.173 178.756 176.600 -0.028 0.000 1.035 27 K CA 0.597 56.855 56.287 -0.048 0.000 0.982 27 K CB 0.228 32.711 32.500 -0.029 0.000 0.795 27 K HN 0.207 nan 8.250 nan 0.000 0.491 28 K N 0.304 120.693 120.400 -0.018 0.000 2.361 28 K HA 0.091 4.411 4.320 -0.000 0.000 0.196 28 K C -0.104 176.496 176.600 -0.000 0.000 1.039 28 K CA 0.679 56.967 56.287 0.001 0.000 1.001 28 K CB 0.395 32.897 32.500 0.003 0.000 0.795 28 K HN -0.030 nan 8.250 nan 0.000 0.495 29 N N 1.604 120.286 118.700 -0.030 0.000 2.610 29 N HA 0.030 4.770 4.740 -0.000 0.000 0.307 29 N C -1.327 174.121 175.510 -0.103 0.000 1.813 29 N CA -0.151 52.876 53.050 -0.039 0.000 0.901 29 N CB 0.715 39.185 38.487 -0.028 0.000 1.354 29 N HN 0.400 nan 8.380 nan 0.000 0.491 30 E N -0.953 119.137 120.200 -0.183 0.000 2.374 30 E HA 0.362 4.712 4.350 -0.000 0.000 0.260 30 E C -0.444 175.841 176.600 -0.526 0.000 1.101 30 E CA -0.572 55.617 56.400 -0.353 0.000 0.907 30 E CB 1.185 30.615 29.700 -0.450 0.000 1.014 30 E HN -0.245 nan 8.360 nan 0.000 0.427 31 V N 2.318 121.943 119.914 -0.482 0.000 2.539 31 V HA 0.346 4.466 4.120 -0.000 0.000 0.292 31 V C -0.658 175.122 176.094 -0.523 0.000 1.045 31 V CA -0.490 61.592 62.300 -0.364 0.000 0.945 31 V CB 0.376 32.109 31.823 -0.150 0.000 0.993 31 V HN 0.532 nan 8.190 nan 0.000 0.464 32 F N 3.229 123.182 119.950 0.005 0.000 2.561 32 F HA 0.741 5.268 4.527 0.000 0.000 0.321 32 F C 0.220 176.045 175.800 0.040 0.000 1.065 32 F CA -0.637 57.365 58.000 0.004 0.000 0.934 32 F CB 2.086 41.082 39.000 -0.006 0.000 1.215 32 F HN 0.719 nan 8.300 nan 0.000 0.471 33 N N -1.331 117.530 118.700 0.268 0.000 3.179 33 N HA 0.231 4.970 4.740 -0.000 0.000 0.250 33 N C -0.434 175.229 175.510 0.256 0.000 1.507 33 N CA -0.843 52.337 53.050 0.216 0.000 0.883 33 N CB 0.274 38.864 38.487 0.171 0.000 1.435 33 N HN 0.222 nan 8.380 nan 0.000 0.532 34 N N -0.834 118.012 118.700 0.243 0.000 2.192 34 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 34 N C 0.765 176.482 175.510 0.346 0.000 1.013 34 N CA 1.158 54.375 53.050 0.279 0.000 0.863 34 N CB -0.500 38.118 38.487 0.219 0.000 0.990 34 N HN 0.541 nan 8.380 nan 0.000 0.430 35 Y N 2.124 122.524 120.300 0.167 0.000 2.569 35 Y HA -0.089 4.461 4.550 -0.000 0.000 0.293 35 Y C 2.042 178.031 175.900 0.149 0.000 1.144 35 Y CA 0.803 59.000 58.100 0.162 0.000 1.321 35 Y CB -0.469 38.054 38.460 0.104 0.000 0.982 35 Y HN -0.002 nan 8.280 nan 0.000 0.558 36 T N 0.103 114.718 114.554 0.102 0.000 2.759 36 T HA -0.172 4.177 4.350 -0.000 0.000 0.269 36 T C 0.081 174.614 174.700 -0.278 0.000 1.042 36 T CA 1.059 63.083 62.100 -0.127 0.000 1.140 36 T CB -0.467 68.296 68.868 -0.175 0.000 0.864 36 T HN 0.052 nan 8.240 nan 0.000 0.455 37 F N 2.099 122.131 119.950 0.136 0.000 2.335 37 F HA 0.396 4.923 4.527 -0.000 0.000 0.365 37 F C 1.288 177.241 175.800 0.255 0.000 1.122 37 F CA -0.880 57.244 58.000 0.205 0.000 1.151 37 F CB 0.550 39.727 39.000 0.295 0.000 1.282 37 F HN 0.032 nan 8.300 nan 0.000 0.513 38 R N 0.574 121.248 120.500 0.290 0.000 2.471 38 R HA 0.262 4.601 4.340 -0.000 0.000 0.326 38 R C 0.418 176.946 176.300 0.381 0.000 0.875 38 R CA -0.273 56.008 56.100 0.303 0.000 1.102 38 R CB -0.081 30.212 30.300 -0.012 0.000 1.749 38 R HN 0.609 nan 8.270 nan 0.000 0.487 39 G N 1.461 110.466 108.800 0.342 0.000 2.354 39 G HA2 0.362 4.322 3.960 -0.000 0.000 0.266 39 G HA3 0.362 4.322 3.960 -0.000 0.000 0.266 39 G C 0.274 175.287 174.900 0.188 0.000 1.242 39 G CA -0.444 44.821 45.100 0.274 0.000 0.923 39 G HN 0.113 nan 8.290 nan 0.000 0.476 40 L N 2.162 123.392 121.223 0.010 0.000 2.445 40 L HA 0.403 4.743 4.340 -0.000 0.000 0.207 40 L C 1.415 178.172 176.870 -0.188 0.000 1.053 40 L CA 0.662 55.502 54.840 0.000 0.000 0.841 40 L CB 0.361 42.481 42.059 0.102 0.000 1.074 40 L HN 0.673 nan 8.230 nan 0.000 0.479 41 G N -0.981 107.663 108.800 -0.260 0.000 2.649 41 G HA2 0.422 4.382 3.960 -0.000 0.000 0.290 41 G HA3 0.422 4.382 3.960 -0.000 0.000 0.290 41 G C -2.070 172.667 174.900 -0.272 0.000 1.426 41 G CA -0.332 44.589 45.100 -0.299 0.000 0.794 41 G HN -0.062 nan 8.290 nan 0.000 0.483 42 N N -0.620 117.940 118.700 -0.233 0.000 2.493 42 N HA 0.324 5.064 4.740 -0.000 0.000 0.279 42 N C -0.324 175.109 175.510 -0.129 0.000 1.082 42 N CA -0.604 52.348 53.050 -0.163 0.000 0.963 42 N CB 1.305 39.711 38.487 -0.135 0.000 1.627 42 N HN 0.659 nan 8.380 nan 0.000 0.499 43 K N 2.335 122.681 120.400 -0.091 0.000 3.077 43 K HA -0.214 4.105 4.320 -0.000 0.000 0.264 43 K C 0.740 177.294 176.600 -0.077 0.000 1.008 43 K CA 0.917 57.163 56.287 -0.068 0.000 0.740 43 K CB -1.681 30.785 32.500 -0.057 0.000 1.273 43 K HN 1.039 nan 8.250 nan 0.000 0.477 44 G N -1.767 106.981 108.800 -0.086 0.000 2.234 44 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.260 44 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.260 44 G C 0.291 175.124 174.900 -0.111 0.000 0.987 44 G CA 0.459 45.511 45.100 -0.081 0.000 0.625 44 G HN 0.882 nan 8.290 nan 0.000 0.532 45 V N -2.377 117.447 119.914 -0.150 0.000 3.145 45 V HA 0.855 4.974 4.120 -0.000 0.000 0.311 45 V C 1.021 176.931 176.094 -0.307 0.000 1.238 45 V CA -1.614 60.569 62.300 -0.196 0.000 1.066 45 V CB 1.349 33.069 31.823 -0.171 0.000 1.144 45 V HN 0.334 nan 8.190 nan 0.000 0.465 46 L N 0.903 121.867 121.223 -0.430 0.000 2.439 46 L HA 0.290 4.630 4.340 -0.000 0.000 0.269 46 L C -1.496 174.893 176.870 -0.801 0.000 1.179 46 L CA -1.139 53.231 54.840 -0.782 0.000 0.828 46 L CB 0.785 42.207 42.059 -1.062 0.000 1.106 46 L HN 0.517 nan 8.230 nan 0.000 0.467 47 P HA -0.115 nan 4.420 nan 0.000 0.218 47 P C -0.766 176.207 177.300 -0.544 0.000 1.149 47 P CA 0.881 63.653 63.100 -0.547 0.000 0.817 47 P CB 0.076 31.583 31.700 -0.320 0.000 0.785 48 W N -1.523 119.444 121.300 -0.555 0.000 2.516 48 W HA 0.560 5.220 4.660 0.000 0.000 0.343 48 W C 1.337 177.690 176.519 -0.277 0.000 1.094 48 W CA -1.108 55.852 57.345 -0.640 0.000 1.250 48 W CB 0.304 29.276 29.460 -0.813 0.000 1.308 48 W HN -0.389 nan 8.180 nan 0.000 0.588 49 K N 0.855 121.286 120.400 0.051 0.000 1.978 49 K HA -0.117 4.203 4.320 -0.000 0.000 0.214 49 K C -0.079 176.577 176.600 0.095 0.000 1.049 49 K CA 2.152 58.469 56.287 0.051 0.000 0.939 49 K CB -0.287 32.262 32.500 0.081 0.000 0.721 49 K HN 0.581 nan 8.250 nan 0.000 0.441 50 C N -0.355 119.052 119.300 0.178 0.000 3.094 50 C HA 0.440 4.900 4.460 -0.000 0.000 0.414 50 C C -1.703 173.362 174.990 0.125 0.000 0.993 50 C CA -1.033 58.089 59.018 0.172 0.000 1.217 50 C CB 0.157 27.952 27.740 0.093 0.000 1.603 50 C HN 0.348 nan 8.230 nan 0.000 0.564 51 I N 6.670 127.295 120.570 0.092 0.000 2.563 51 I HA 0.222 4.392 4.170 -0.000 0.000 0.276 51 I C 1.425 177.534 176.117 -0.014 0.000 1.074 51 I CA 0.006 61.276 61.300 -0.049 0.000 1.124 51 I CB 1.649 39.477 38.000 -0.286 0.000 1.225 51 I HN 0.871 nan 8.210 nan 0.000 0.482 52 S N 4.726 120.428 115.700 0.004 0.000 2.383 52 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 52 S C 1.769 176.370 174.600 0.003 0.000 1.030 52 S CA 0.978 59.182 58.200 0.008 0.000 1.002 52 S CB -0.159 63.048 63.200 0.011 0.000 0.829 52 S HN 0.618 nan 8.310 nan 0.000 0.467 53 L N 2.424 123.641 121.223 -0.011 0.000 2.083 53 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 53 L C 2.108 179.025 176.870 0.079 0.000 1.083 53 L CA 2.301 57.136 54.840 -0.008 0.000 0.752 53 L CB -0.866 41.161 42.059 -0.053 0.000 0.899 53 L HN 0.415 nan 8.230 nan 0.000 0.433 54 D N -1.615 118.833 120.400 0.079 0.000 2.144 54 D HA -0.210 4.430 4.640 -0.000 0.000 0.200 54 D C 2.083 178.503 176.300 0.199 0.000 0.978 54 D CA 1.116 55.230 54.000 0.189 0.000 0.833 54 D CB 0.117 40.937 40.800 0.034 0.000 0.961 54 D HN 0.176 nan 8.370 nan 0.000 0.470 55 M N 0.422 120.083 119.600 0.100 0.000 2.117 55 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 55 M C 2.207 178.573 176.300 0.112 0.000 1.065 55 M CA 1.258 56.609 55.300 0.084 0.000 1.114 55 M CB -0.889 31.705 32.600 -0.010 0.000 1.361 55 M HN 0.130 nan 8.290 nan 0.000 0.408 56 K N -0.624 119.808 120.400 0.054 0.000 2.026 56 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 56 K C 2.137 178.729 176.600 -0.014 0.000 1.048 56 K CA 1.456 57.743 56.287 0.001 0.000 0.929 56 K CB -0.345 32.139 32.500 -0.027 0.000 0.713 56 K HN 0.211 nan 8.250 nan 0.000 0.439 57 Y N 0.591 120.803 120.300 -0.147 0.000 2.145 57 Y HA -0.258 4.291 4.550 -0.000 0.000 0.286 57 Y C 1.946 177.728 175.900 -0.197 0.000 1.145 57 Y CA 1.928 59.853 58.100 -0.292 0.000 1.148 57 Y CB -0.573 37.572 38.460 -0.524 0.000 0.981 57 Y HN 0.186 nan 8.280 nan 0.000 0.507 58 F N 1.104 121.007 119.950 -0.079 0.000 2.095 58 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 58 F C 2.665 178.293 175.800 -0.285 0.000 1.104 58 F CA 2.399 60.293 58.000 -0.177 0.000 1.232 58 F CB -0.643 38.331 39.000 -0.042 0.000 0.987 58 F HN 0.005 nan 8.300 nan 0.000 0.475 59 R N 0.422 120.752 120.500 -0.284 0.000 2.081 59 R HA -0.118 4.221 4.340 -0.000 0.000 0.235 59 R C 2.394 178.451 176.300 -0.406 0.000 1.131 59 R CA 1.341 57.212 56.100 -0.381 0.000 0.960 59 R CB -0.727 29.486 30.300 -0.145 0.000 0.856 59 R HN 0.405 nan 8.270 nan 0.000 0.436 60 A N 0.316 122.925 122.820 -0.352 0.000 1.883 60 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 60 A C 2.270 179.589 177.584 -0.441 0.000 1.186 60 A CA 1.740 53.574 52.037 -0.339 0.000 0.624 60 A CB -0.622 18.186 19.000 -0.320 0.000 0.822 60 A HN 0.238 nan 8.150 nan 0.000 0.444 61 V N 0.505 120.001 119.914 -0.697 0.000 2.307 61 V HA -0.216 3.903 4.120 -0.000 0.000 0.245 61 V C 2.945 178.511 176.094 -0.880 0.000 1.045 61 V CA 2.410 64.217 62.300 -0.821 0.000 1.024 61 V CB -1.380 29.757 31.823 -1.142 0.000 0.651 61 V HN 0.831 nan 8.190 nan 0.000 0.449 62 T N -1.849 112.076 114.554 -1.050 0.000 3.072 62 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 62 T C 1.567 176.020 174.700 -0.412 0.000 1.127 62 T CA 1.592 63.086 62.100 -1.010 0.000 1.107 62 T CB -0.429 67.829 68.868 -1.016 0.000 0.910 62 T HN 0.640 nan 8.240 nan 0.000 0.513 63 T N -2.598 111.767 114.554 -0.315 0.000 3.014 63 T HA 0.213 4.563 4.350 -0.000 0.000 0.250 63 T C 0.435 175.087 174.700 -0.080 0.000 1.060 63 T CA -0.684 61.326 62.100 -0.151 0.000 1.040 63 T CB -0.682 68.098 68.868 -0.147 0.000 0.971 63 T HN 0.407 nan 8.240 nan 0.000 0.497 64 Y N 3.752 123.940 120.300 -0.186 0.000 2.620 64 Y HA 0.408 4.958 4.550 -0.000 0.000 0.330 64 Y C -0.112 175.706 175.900 -0.136 0.000 1.186 64 Y CA -0.582 57.426 58.100 -0.154 0.000 1.467 64 Y CB 0.500 38.860 38.460 -0.167 0.000 1.262 64 Y HN 0.276 nan 8.280 nan 0.000 0.550 65 V N 3.869 123.093 119.914 -1.150 0.000 3.114 65 V HA 0.534 4.654 4.120 -0.000 0.000 0.308 65 V C -1.289 173.897 176.094 -1.513 0.000 1.168 65 V CA -1.147 60.348 62.300 -1.343 0.000 1.015 65 V CB 2.202 33.550 31.823 -0.791 0.000 1.050 65 V HN 0.841 nan 8.190 nan 0.000 0.433 66 N N 1.534 119.357 118.700 -1.462 0.000 2.623 66 N HA 0.338 5.078 4.740 -0.000 0.000 0.256 66 N C 0.617 175.915 175.510 -0.353 0.000 1.045 66 N CA -0.200 52.466 53.050 -0.640 0.000 0.863 66 N CB 1.826 40.184 38.487 -0.214 0.000 1.182 66 N HN 0.899 nan 8.380 nan 0.000 0.523 67 E N 0.669 120.716 120.200 -0.255 0.000 2.097 67 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 67 E C 1.511 178.137 176.600 0.044 0.000 1.000 67 E CA 1.766 58.118 56.400 -0.080 0.000 0.804 67 E CB 0.157 29.807 29.700 -0.084 0.000 0.740 67 E HN 0.742 nan 8.360 nan 0.000 0.454 68 S N 0.982 116.694 115.700 0.020 0.000 2.419 68 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 68 S C 1.723 176.377 174.600 0.089 0.000 1.016 68 S CA 1.010 59.240 58.200 0.050 0.000 0.974 68 S CB -0.102 63.117 63.200 0.033 0.000 0.786 68 S HN 0.128 nan 8.310 nan 0.000 0.492 69 K N -0.647 119.835 120.400 0.137 0.000 2.418 69 K HA 0.128 4.448 4.320 -0.000 0.000 0.195 69 K C 1.635 178.378 176.600 0.238 0.000 1.035 69 K CA 0.399 56.801 56.287 0.192 0.000 1.003 69 K CB -0.194 32.476 32.500 0.283 0.000 0.793 69 K HN 0.458 nan 8.250 nan 0.000 0.494 70 Y N 2.447 122.831 120.300 0.140 0.000 2.200 70 Y HA -0.142 4.408 4.550 -0.000 0.000 0.290 70 Y C 1.642 177.579 175.900 0.062 0.000 1.137 70 Y CA 1.421 59.594 58.100 0.120 0.000 1.163 70 Y CB 0.046 38.564 38.460 0.098 0.000 0.988 70 Y HN 0.045 nan 8.280 nan 0.000 0.518 71 E N 0.120 120.266 120.200 -0.089 0.000 2.273 71 E HA -0.278 4.072 4.350 -0.000 0.000 0.198 71 E C 2.052 178.548 176.600 -0.172 0.000 1.002 71 E CA 1.385 57.677 56.400 -0.180 0.000 0.828 71 E CB -0.108 29.564 29.700 -0.047 0.000 0.747 71 E HN 0.472 nan 8.360 nan 0.000 0.491 72 K N 0.860 121.198 120.400 -0.103 0.000 2.128 72 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 72 K C 2.141 178.711 176.600 -0.050 0.000 1.050 72 K CA 0.246 56.513 56.287 -0.033 0.000 0.966 72 K CB 0.122 32.626 32.500 0.006 0.000 0.759 72 K HN 0.070 nan 8.250 nan 0.000 0.454 73 L N 1.350 122.494 121.223 -0.131 0.000 2.131 73 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 73 L C 2.683 179.422 176.870 -0.219 0.000 1.092 73 L CA 1.258 56.005 54.840 -0.154 0.000 0.759 73 L CB -0.384 41.602 42.059 -0.121 0.000 0.903 73 L HN 0.230 nan 8.230 nan 0.000 0.435 74 K N -0.303 119.855 120.400 -0.404 0.000 2.026 74 K HA -0.262 4.057 4.320 -0.000 0.000 0.208 74 K C 2.346 178.886 176.600 -0.100 0.000 1.048 74 K CA 1.620 57.704 56.287 -0.338 0.000 0.929 74 K CB -0.299 31.880 32.500 -0.536 0.000 0.713 74 K HN 0.106 nan 8.250 nan 0.000 0.439 75 Y N 2.085 122.281 120.300 -0.173 0.000 2.128 75 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 75 Y C 2.221 178.078 175.900 -0.071 0.000 1.154 75 Y CA 2.111 60.153 58.100 -0.098 0.000 1.149 75 Y CB -0.288 38.120 38.460 -0.086 0.000 0.976 75 Y HN 0.006 nan 8.280 nan 0.000 0.505 76 K N 0.297 120.593 120.400 -0.174 0.000 2.063 76 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 76 K C 2.211 178.688 176.600 -0.205 0.000 1.048 76 K CA 1.840 57.985 56.287 -0.236 0.000 0.928 76 K CB -0.189 32.221 32.500 -0.149 0.000 0.713 76 K HN 0.349 nan 8.250 nan 0.000 0.442 77 R N -0.124 120.288 120.500 -0.146 0.000 2.073 77 R HA -0.054 4.286 4.340 -0.000 0.000 0.229 77 R C 2.649 178.965 176.300 0.026 0.000 1.120 77 R CA 1.482 57.546 56.100 -0.060 0.000 0.967 77 R CB -0.426 29.908 30.300 0.057 0.000 0.862 77 R HN 0.270 nan 8.270 nan 0.000 0.436 78 C N 0.827 120.110 119.300 -0.029 0.000 2.442 78 C HA -0.118 4.342 4.460 -0.000 0.000 0.279 78 C C 2.575 177.519 174.990 -0.076 0.000 1.237 78 C CA 0.708 59.714 59.018 -0.021 0.000 1.722 78 C CB -0.673 27.053 27.740 -0.022 0.000 2.056 78 C HN 0.506 nan 8.230 nan 0.000 0.469 79 K N -0.230 120.043 120.400 -0.212 0.000 2.034 79 K HA -0.280 4.040 4.320 -0.000 0.000 0.214 79 K C 2.085 178.612 176.600 -0.122 0.000 1.051 79 K CA 2.277 58.422 56.287 -0.236 0.000 0.931 79 K CB -0.617 31.613 32.500 -0.449 0.000 0.715 79 K HN 0.630 nan 8.250 nan 0.000 0.446 80 Y N 1.138 121.319 120.300 -0.198 0.000 2.256 80 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 80 Y C 1.509 177.360 175.900 -0.082 0.000 1.155 80 Y CA 1.548 59.555 58.100 -0.155 0.000 1.203 80 Y CB 0.043 38.368 38.460 -0.225 0.000 0.980 80 Y HN 0.075 nan 8.280 nan 0.000 0.530 81 L N 0.263 121.444 121.223 -0.070 0.000 2.592 81 L HA 0.027 4.367 4.340 -0.000 0.000 0.227 81 L C 0.598 177.414 176.870 -0.090 0.000 1.127 81 L CA 0.325 55.117 54.840 -0.079 0.000 0.884 81 L CB -0.315 41.803 42.059 0.099 0.000 1.065 81 L HN 0.191 nan 8.230 nan 0.000 0.457 82 N N -0.017 118.622 118.700 -0.103 0.000 2.708 82 N HA -0.154 4.586 4.740 -0.000 0.000 0.251 82 N C -0.093 175.393 175.510 -0.039 0.000 1.123 82 N CA 1.033 54.035 53.050 -0.078 0.000 0.739 82 N CB -0.562 37.871 38.487 -0.089 0.000 1.113 82 N HN 0.273 nan 8.380 nan 0.000 0.561 83 K N 1.368 121.756 120.400 -0.020 0.000 2.090 83 K HA 0.348 4.668 4.320 -0.000 0.000 0.249 83 K C 0.955 177.558 176.600 0.005 0.000 0.995 83 K CA -0.289 56.000 56.287 0.004 0.000 0.914 83 K CB 1.231 33.748 32.500 0.027 0.000 1.057 83 K HN 0.171 nan 8.250 nan 0.000 0.462 84 E N 0.346 120.557 120.200 0.019 0.000 2.849 84 E HA 0.204 4.554 4.350 -0.000 0.000 0.257 84 E C -0.111 176.517 176.600 0.046 0.000 1.306 84 E CA -0.390 56.028 56.400 0.030 0.000 1.058 84 E CB 0.722 30.441 29.700 0.030 0.000 1.249 84 E HN 0.424 nan 8.360 nan 0.000 0.638 97 K N 1.495 121.878 120.400 -0.028 0.000 2.412 97 K HA 0.147 4.466 4.320 -0.000 0.000 0.281 97 K C -0.329 176.227 176.600 -0.074 0.000 1.027 97 K CA -0.343 55.913 56.287 -0.052 0.000 0.989 97 K CB 0.346 32.817 32.500 -0.048 0.000 0.935 97 K HN 0.403 nan 8.250 nan 0.000 0.475 98 L N 4.280 125.430 121.223 -0.122 0.000 2.559 98 L HA -0.085 4.255 4.340 -0.000 0.000 0.282 98 L C -0.449 176.346 176.870 -0.125 0.000 1.232 98 L CA 1.366 56.100 54.840 -0.177 0.000 0.885 98 L CB 0.351 42.241 42.059 -0.281 0.000 1.131 98 L HN 0.667 nan 8.230 nan 0.000 0.498 99 Q N 3.231 122.995 119.800 -0.060 0.000 2.501 99 Q HA 0.469 4.809 4.340 -0.000 0.000 0.288 99 Q C -1.142 174.937 176.000 0.132 0.000 1.051 99 Q CA -1.147 54.664 55.803 0.014 0.000 0.788 99 Q CB 1.656 30.412 28.738 0.031 0.000 1.469 99 Q HN 0.613 nan 8.270 nan 0.000 0.416 100 N N -0.055 118.751 118.700 0.177 0.000 2.463 100 N HA 0.415 5.155 4.740 -0.000 0.000 0.270 100 N C -0.953 174.690 175.510 0.221 0.000 1.205 100 N CA -0.218 53.015 53.050 0.305 0.000 0.974 100 N CB 1.302 40.033 38.487 0.407 0.000 1.197 100 N HN 0.178 nan 8.380 nan 0.000 0.504 101 V N 1.002 121.031 119.914 0.192 0.000 2.483 101 V HA 0.422 4.542 4.120 -0.000 0.000 0.295 101 V C -0.045 176.114 176.094 0.108 0.000 1.035 101 V CA -0.763 61.560 62.300 0.038 0.000 0.896 101 V CB 1.678 33.361 31.823 -0.233 0.000 0.986 101 V HN 0.472 nan 8.190 nan 0.000 0.447 102 V N 3.165 123.137 119.914 0.097 0.000 2.588 102 V HA 0.794 4.914 4.120 -0.000 0.000 0.304 102 V C -0.665 175.474 176.094 0.075 0.000 1.042 102 V CA -0.672 61.712 62.300 0.139 0.000 0.877 102 V CB 1.652 33.573 31.823 0.163 0.000 0.996 102 V HN 0.466 nan 8.190 nan 0.000 0.425 103 V N 6.708 126.649 119.914 0.044 0.000 2.459 103 V HA 0.713 4.833 4.120 -0.000 0.000 0.295 103 V C 0.136 176.226 176.094 -0.007 0.000 1.029 103 V CA -0.367 61.923 62.300 -0.017 0.000 0.874 103 V CB 1.473 33.232 31.823 -0.108 0.000 0.985 103 V HN 1.097 nan 8.190 nan 0.000 0.438 104 M N 3.009 122.621 119.600 0.020 0.000 2.484 104 M HA 0.798 5.278 4.480 -0.000 0.000 0.289 104 M C 0.023 176.348 176.300 0.041 0.000 1.206 104 M CA -0.514 54.810 55.300 0.040 0.000 0.892 104 M CB 2.100 34.786 32.600 0.143 0.000 1.712 104 M HN 0.608 nan 8.290 nan 0.000 0.462 105 G N 1.158 109.973 108.800 0.025 0.000 2.606 105 G HA2 0.241 4.201 3.960 -0.000 0.000 0.252 105 G HA3 0.241 4.201 3.960 -0.000 0.000 0.252 105 G C 0.416 175.382 174.900 0.110 0.000 1.206 105 G CA -0.498 44.630 45.100 0.047 0.000 0.861 105 G HN 1.029 nan 8.290 nan 0.000 0.561 106 R N -0.347 120.219 120.500 0.111 0.000 2.091 106 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 106 R C 2.383 178.805 176.300 0.203 0.000 1.136 106 R CA 2.067 58.276 56.100 0.181 0.000 0.959 106 R CB -0.648 29.744 30.300 0.153 0.000 0.856 106 R HN 0.560 nan 8.270 nan 0.000 0.437 107 T N 1.062 115.687 114.554 0.118 0.000 2.746 107 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 107 T C 1.536 176.282 174.700 0.077 0.000 1.039 107 T CA 1.484 63.635 62.100 0.084 0.000 1.142 107 T CB -0.466 68.425 68.868 0.037 0.000 0.866 107 T HN 0.352 nan 8.240 nan 0.000 0.444 108 N N 0.750 119.495 118.700 0.075 0.000 2.058 108 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 108 N C 1.656 177.231 175.510 0.108 0.000 1.037 108 N CA 1.442 54.522 53.050 0.050 0.000 0.848 108 N CB -0.563 37.942 38.487 0.031 0.000 1.021 108 N HN 0.602 nan 8.380 nan 0.000 0.422 109 W N 1.755 123.069 121.300 0.023 0.000 2.321 109 W HA -0.185 4.475 4.660 -0.000 0.000 0.306 109 W C 1.184 177.742 176.519 0.065 0.000 1.217 109 W CA 1.560 58.941 57.345 0.060 0.000 1.257 109 W CB -0.203 29.318 29.460 0.102 0.000 1.145 109 W HN 0.259 nan 8.180 nan 0.000 0.509 110 E N 0.028 120.318 120.200 0.150 0.000 2.268 110 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 110 E C 2.256 178.804 176.600 -0.086 0.000 0.995 110 E CA 1.512 57.920 56.400 0.012 0.000 0.836 110 E CB -0.209 29.555 29.700 0.106 0.000 0.763 110 E HN 0.255 nan 8.360 nan 0.000 0.491 111 S N 0.425 116.079 115.700 -0.078 0.000 2.496 111 S HA 0.026 4.496 4.470 -0.000 0.000 0.224 111 S C 0.982 175.508 174.600 -0.124 0.000 0.996 111 S CA -0.130 58.012 58.200 -0.097 0.000 0.927 111 S CB -0.226 62.917 63.200 -0.095 0.000 0.774 111 S HN 0.044 nan 8.310 nan 0.000 0.524 112 I N 3.132 123.597 120.570 -0.175 0.000 2.496 112 I HA 0.272 4.442 4.170 -0.000 0.000 0.285 112 I C -2.451 173.566 176.117 -0.166 0.000 1.080 112 I CA -2.410 58.796 61.300 -0.158 0.000 1.404 112 I CB 0.561 38.422 38.000 -0.232 0.000 1.403 112 I HN -0.004 nan 8.210 nan 0.000 0.539 113 P HA 0.036 nan 4.420 nan 0.000 0.268 113 P C 0.347 177.523 177.300 -0.206 0.000 1.205 113 P CA -0.313 62.707 63.100 -0.133 0.000 0.771 113 P CB 0.520 32.128 31.700 -0.153 0.000 0.858 114 K N 3.582 123.858 120.400 -0.207 0.000 2.089 114 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 114 K C 1.562 178.048 176.600 -0.190 0.000 1.048 114 K CA 1.978 58.157 56.287 -0.180 0.000 0.926 114 K CB -0.420 32.002 32.500 -0.130 0.000 0.714 114 K HN 0.610 nan 8.250 nan 0.000 0.448 115 K N -0.492 119.724 120.400 -0.307 0.000 2.442 115 K HA -0.071 4.249 4.320 -0.000 0.000 0.198 115 K C 1.301 177.711 176.600 -0.317 0.000 1.044 115 K CA 1.152 57.224 56.287 -0.359 0.000 0.948 115 K CB -0.121 32.069 32.500 -0.516 0.000 0.762 115 K HN -0.029 nan 8.250 nan 0.000 0.472 116 F N 1.575 121.481 119.950 -0.075 0.000 2.721 116 F HA 0.314 4.841 4.527 -0.000 0.000 0.301 116 F C 0.150 175.909 175.800 -0.067 0.000 1.096 116 F CA -0.419 57.547 58.000 -0.058 0.000 1.308 116 F CB 0.336 39.300 39.000 -0.060 0.000 1.086 116 F HN -0.188 nan 8.300 nan 0.000 0.587 117 K N 2.298 122.712 120.400 0.022 0.000 2.159 117 K HA 0.353 4.673 4.320 -0.000 0.000 0.266 117 K C -2.378 174.293 176.600 0.118 0.000 0.975 117 K CA -1.776 54.493 56.287 -0.029 0.000 0.865 117 K CB 1.031 33.280 32.500 -0.418 0.000 1.087 117 K HN -0.155 nan 8.250 nan 0.000 0.446 118 P HA 0.138 nan 4.420 nan 0.000 0.276 118 P C -0.382 177.044 177.300 0.210 0.000 1.244 118 P CA -0.532 62.771 63.100 0.339 0.000 0.801 118 P CB 0.648 32.557 31.700 0.349 0.000 1.006 119 L N 1.200 122.556 121.223 0.220 0.000 2.628 119 L HA -0.014 4.326 4.340 -0.000 0.000 0.274 119 L C 1.290 178.227 176.870 0.112 0.000 1.209 119 L CA 0.035 54.969 54.840 0.157 0.000 0.930 119 L CB -0.437 41.721 42.059 0.164 0.000 1.183 119 L HN 0.500 nan 8.230 nan 0.000 0.492 120 S N 2.185 117.938 115.700 0.087 0.000 2.558 120 S HA 0.029 4.499 4.470 -0.000 0.000 0.288 120 S C 0.692 175.307 174.600 0.025 0.000 1.318 120 S CA -0.101 58.133 58.200 0.058 0.000 1.056 120 S CB 0.249 63.480 63.200 0.052 0.000 0.853 120 S HN 0.850 nan 8.310 nan 0.000 0.505 121 N N 0.073 118.787 118.700 0.023 0.000 2.753 121 N HA -0.201 4.538 4.740 -0.000 0.000 0.251 121 N C -0.517 175.000 175.510 0.012 0.000 1.097 121 N CA 1.281 54.334 53.050 0.005 0.000 0.786 121 N CB -1.002 37.472 38.487 -0.022 0.000 1.137 121 N HN 0.735 nan 8.380 nan 0.000 0.566 122 R N -0.158 120.365 120.500 0.039 0.000 2.795 122 R HA 0.585 4.925 4.340 -0.000 0.000 0.275 122 R C -0.674 175.678 176.300 0.088 0.000 0.981 122 R CA -0.839 55.297 56.100 0.059 0.000 0.917 122 R CB 1.674 32.004 30.300 0.050 0.000 1.202 122 R HN 0.032 nan 8.270 nan 0.000 0.469 123 I N 2.287 122.916 120.570 0.098 0.000 2.337 123 I HA 0.105 4.275 4.170 -0.000 0.000 0.291 123 I C -0.019 176.168 176.117 0.116 0.000 1.046 123 I CA 0.029 61.401 61.300 0.120 0.000 1.324 123 I CB 0.473 38.537 38.000 0.106 0.000 1.409 123 I HN 0.344 nan 8.210 nan 0.000 0.494 124 N N 5.982 124.761 118.700 0.131 0.000 2.499 124 N HA 0.426 5.166 4.740 -0.000 0.000 0.281 124 N C -1.006 174.536 175.510 0.054 0.000 1.098 124 N CA -0.370 52.744 53.050 0.107 0.000 0.979 124 N CB 2.301 40.873 38.487 0.142 0.000 1.121 124 N HN 0.200 nan 8.380 nan 0.000 0.466 125 V N 3.609 123.522 119.914 -0.002 0.000 2.638 125 V HA 0.499 4.619 4.120 -0.000 0.000 0.306 125 V C -0.198 175.819 176.094 -0.128 0.000 1.052 125 V CA -0.668 61.595 62.300 -0.061 0.000 0.885 125 V CB 1.934 33.717 31.823 -0.067 0.000 0.999 125 V HN 0.520 nan 8.190 nan 0.000 0.424 126 I N 4.874 125.299 120.570 -0.242 0.000 2.465 126 I HA 0.484 4.654 4.170 -0.000 0.000 0.291 126 I C -0.745 175.276 176.117 -0.160 0.000 1.014 126 I CA -0.596 60.549 61.300 -0.259 0.000 1.093 126 I CB 2.093 39.742 38.000 -0.585 0.000 1.267 126 I HN 0.351 nan 8.210 nan 0.000 0.431 127 L N 5.078 126.266 121.223 -0.059 0.000 2.289 127 L HA 0.586 4.926 4.340 -0.000 0.000 0.285 127 L C 0.041 176.913 176.870 0.004 0.000 1.049 127 L CA 0.109 54.943 54.840 -0.011 0.000 0.804 127 L CB 1.542 43.630 42.059 0.049 0.000 1.195 127 L HN 0.639 nan 8.230 nan 0.000 0.428 128 S N 2.086 117.790 115.700 0.008 0.000 2.565 128 S HA 0.495 4.965 4.470 -0.000 0.000 0.274 128 S C -0.131 174.489 174.600 0.034 0.000 1.144 128 S CA -0.652 57.572 58.200 0.039 0.000 0.849 128 S CB 1.515 64.763 63.200 0.081 0.000 1.103 128 S HN 0.697 nan 8.310 nan 0.000 0.455 129 R N 0.245 120.769 120.500 0.040 0.000 2.243 129 R HA 0.116 4.456 4.340 -0.000 0.000 0.193 129 R C 2.042 178.364 176.300 0.036 0.000 0.933 129 R CA 0.970 57.088 56.100 0.030 0.000 1.105 129 R CB -0.579 29.735 30.300 0.023 0.000 1.169 129 R HN 0.774 nan 8.270 nan 0.000 0.599 130 T N -0.451 114.128 114.554 0.041 0.000 2.951 130 T HA 0.101 4.451 4.350 -0.000 0.000 0.268 130 T C 0.862 175.587 174.700 0.042 0.000 1.073 130 T CA 0.704 62.825 62.100 0.036 0.000 1.134 130 T CB -0.039 68.848 68.868 0.032 0.000 0.884 130 T HN -0.070 nan 8.240 nan 0.000 0.479 131 L N 0.453 121.722 121.223 0.077 0.000 2.342 131 L HA 0.652 4.992 4.340 -0.000 0.000 0.271 131 L C -0.149 176.820 176.870 0.165 0.000 1.008 131 L CA -1.242 53.662 54.840 0.106 0.000 0.818 131 L CB 2.228 44.376 42.059 0.149 0.000 1.296 131 L HN -0.016 nan 8.230 nan 0.000 0.427 132 K N 0.434 120.931 120.400 0.162 0.000 2.346 132 K HA 0.320 4.640 4.320 -0.000 0.000 0.238 132 K C 0.461 177.203 176.600 0.237 0.000 1.039 132 K CA -0.945 55.429 56.287 0.145 0.000 0.861 132 K CB 2.089 34.630 32.500 0.069 0.000 1.278 132 K HN 0.486 nan 8.250 nan 0.000 0.460 133 K N 0.226 120.707 120.400 0.136 0.000 2.218 133 K HA -0.209 4.111 4.320 -0.000 0.000 0.205 133 K C 0.741 177.438 176.600 0.162 0.000 1.046 133 K CA 1.787 58.156 56.287 0.136 0.000 0.933 133 K CB -0.012 32.496 32.500 0.013 0.000 0.728 133 K HN 0.380 nan 8.250 nan 0.000 0.454 134 E N 1.467 121.725 120.200 0.097 0.000 2.268 134 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 134 E C 1.115 177.734 176.600 0.032 0.000 0.995 134 E CA 1.131 57.563 56.400 0.052 0.000 0.836 134 E CB -0.069 29.646 29.700 0.024 0.000 0.763 134 E HN 0.398 nan 8.360 nan 0.000 0.491 135 D N -0.674 119.740 120.400 0.024 0.000 2.349 135 D HA -0.004 4.636 4.640 -0.000 0.000 0.224 135 D C -0.401 175.660 176.300 -0.399 0.000 1.029 135 D CA 0.467 54.353 54.000 -0.190 0.000 0.879 135 D CB 0.172 40.786 40.800 -0.309 0.000 0.906 135 D HN 0.123 nan 8.370 nan 0.000 0.528 136 F N 0.022 119.957 119.950 -0.026 0.000 2.520 136 F HA 0.184 4.711 4.527 -0.000 0.000 0.322 136 F C 1.218 177.014 175.800 -0.007 0.000 1.103 136 F CA -1.108 56.883 58.000 -0.015 0.000 0.926 136 F CB 1.959 40.903 39.000 -0.093 0.000 1.154 136 F HN -0.372 nan 8.300 nan 0.000 0.453 137 D N 0.586 121.097 120.400 0.185 0.000 2.327 137 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 137 D C 0.191 176.561 176.300 0.116 0.000 0.989 137 D CA 0.653 54.721 54.000 0.113 0.000 0.873 137 D CB 0.324 41.175 40.800 0.084 0.000 0.955 137 D HN 0.547 nan 8.370 nan 0.000 0.515 138 E N 0.549 120.857 120.200 0.180 0.000 2.392 138 E HA 0.124 4.474 4.350 -0.000 0.000 0.256 138 E C -0.204 176.415 176.600 0.031 0.000 1.145 138 E CA -0.172 56.315 56.400 0.145 0.000 0.929 138 E CB 0.425 30.296 29.700 0.286 0.000 0.998 138 E HN -0.030 nan 8.360 nan 0.000 0.442 139 D N 1.836 122.241 120.400 0.009 0.000 2.470 139 D HA 0.129 4.769 4.640 -0.000 0.000 0.226 139 D C -1.216 175.005 176.300 -0.132 0.000 1.196 139 D CA -0.220 53.732 54.000 -0.079 0.000 0.979 139 D CB -0.430 40.345 40.800 -0.041 0.000 1.059 139 D HN 0.256 nan 8.370 nan 0.000 0.515 140 V N 0.907 120.668 119.914 -0.255 0.000 3.114 140 V HA 0.576 4.696 4.120 -0.000 0.000 0.308 140 V C -1.137 174.705 176.094 -0.420 0.000 1.168 140 V CA -1.123 60.982 62.300 -0.325 0.000 1.015 140 V CB 1.318 32.820 31.823 -0.535 0.000 1.050 140 V HN 0.130 nan 8.190 nan 0.000 0.433 141 Y N 2.180 122.316 120.300 -0.273 0.000 2.342 141 Y HA 0.745 5.295 4.550 -0.000 0.000 0.334 141 Y C 0.121 175.828 175.900 -0.321 0.000 1.067 141 Y CA -0.892 57.068 58.100 -0.233 0.000 1.128 141 Y CB 1.819 40.178 38.460 -0.168 0.000 1.200 141 Y HN 0.467 nan 8.280 nan 0.000 0.464 142 I N 5.890 126.372 120.570 -0.146 0.000 2.378 142 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 142 I C -0.191 175.871 176.117 -0.093 0.000 0.992 142 I CA -1.006 60.161 61.300 -0.223 0.000 1.154 142 I CB 1.011 38.857 38.000 -0.256 0.000 1.315 142 I HN 0.537 nan 8.210 nan 0.000 0.448 143 I N 2.809 123.328 120.570 -0.085 0.000 2.689 143 I HA 0.548 4.718 4.170 -0.000 0.000 0.299 143 I C 0.197 176.294 176.117 -0.033 0.000 1.059 143 I CA -0.768 60.504 61.300 -0.047 0.000 1.055 143 I CB 2.187 40.159 38.000 -0.047 0.000 1.243 143 I HN 0.634 nan 8.210 nan 0.000 0.425 144 N N 2.901 121.589 118.700 -0.020 0.000 2.187 144 N HA 0.295 5.035 4.740 -0.000 0.000 0.212 144 N C -0.557 174.947 175.510 -0.010 0.000 1.152 144 N CA -0.689 52.356 53.050 -0.009 0.000 0.872 144 N CB 0.649 39.134 38.487 -0.002 0.000 1.025 144 N HN 0.584 nan 8.380 nan 0.000 0.514 145 K N -0.049 120.340 120.400 -0.019 0.000 2.527 145 K HA 0.248 4.568 4.320 -0.000 0.000 0.260 145 K C 0.193 176.767 176.600 -0.042 0.000 0.937 145 K CA -0.767 55.502 56.287 -0.030 0.000 0.826 145 K CB 2.790 35.270 32.500 -0.033 0.000 1.359 145 K HN -0.253 nan 8.250 nan 0.000 0.434 146 V N 1.486 121.353 119.914 -0.077 0.000 2.515 146 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 146 V C 1.401 177.432 176.094 -0.105 0.000 1.058 146 V CA 1.789 64.013 62.300 -0.127 0.000 1.064 146 V CB -0.444 31.186 31.823 -0.322 0.000 0.675 146 V HN 0.706 nan 8.190 nan 0.000 0.461 147 E N 0.236 120.384 120.200 -0.088 0.000 2.160 147 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 147 E C 1.852 178.413 176.600 -0.064 0.000 0.991 147 E CA 1.227 57.588 56.400 -0.065 0.000 0.810 147 E CB -0.412 29.260 29.700 -0.046 0.000 0.742 147 E HN 0.558 nan 8.360 nan 0.000 0.466 148 D N -0.304 120.058 120.400 -0.062 0.000 2.264 148 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 148 D C 1.813 178.050 176.300 -0.104 0.000 0.966 148 D CA 0.323 54.282 54.000 -0.070 0.000 0.864 148 D CB -0.019 40.749 40.800 -0.053 0.000 0.933 148 D HN 0.140 nan 8.370 nan 0.000 0.499 149 L N 0.719 121.884 121.223 -0.095 0.000 2.027 149 L HA -0.120 4.219 4.340 -0.000 0.000 0.206 149 L C 1.930 178.666 176.870 -0.224 0.000 1.074 149 L CA 1.284 56.046 54.840 -0.130 0.000 0.745 149 L CB -0.384 41.661 42.059 -0.022 0.000 0.898 149 L HN -0.116 nan 8.230 nan 0.000 0.433 150 I N -0.666 119.788 120.570 -0.193 0.000 2.208 150 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 150 I C 2.592 178.512 176.117 -0.329 0.000 1.097 150 I CA 1.319 62.436 61.300 -0.305 0.000 1.363 150 I CB -1.496 36.435 38.000 -0.114 0.000 1.051 150 I HN 0.136 nan 8.210 nan 0.000 0.413 151 V N 0.860 120.665 119.914 -0.181 0.000 2.287 151 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 151 V C 2.575 178.559 176.094 -0.184 0.000 1.053 151 V CA 1.568 63.788 62.300 -0.134 0.000 1.027 151 V CB -0.766 31.008 31.823 -0.082 0.000 0.646 151 V HN 0.315 nan 8.190 nan 0.000 0.447 152 L N -0.206 120.881 121.223 -0.226 0.000 2.017 152 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 152 L C 2.225 178.897 176.870 -0.331 0.000 1.073 152 L CA 1.865 56.536 54.840 -0.282 0.000 0.745 152 L CB -0.631 41.217 42.059 -0.351 0.000 0.894 152 L HN 0.209 nan 8.230 nan 0.000 0.432 153 L N -0.632 120.323 121.223 -0.445 0.000 2.127 153 L HA -0.167 4.172 4.340 -0.000 0.000 0.211 153 L C 2.441 179.156 176.870 -0.259 0.000 1.089 153 L CA 1.222 55.756 54.840 -0.509 0.000 0.757 153 L CB -1.417 40.169 42.059 -0.789 0.000 0.899 153 L HN 0.505 nan 8.230 nan 0.000 0.434 154 G N -0.249 108.357 108.800 -0.324 0.000 2.509 154 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 154 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 154 G C 1.686 176.617 174.900 0.053 0.000 1.124 154 G CA 0.403 45.486 45.100 -0.029 0.000 0.776 154 G HN 0.373 nan 8.290 nan 0.000 0.547 155 K N -0.878 119.514 120.400 -0.013 0.000 2.335 155 K HA 0.300 4.620 4.320 -0.000 0.000 0.195 155 K C 0.597 177.227 176.600 0.049 0.000 1.058 155 K CA -0.235 56.062 56.287 0.018 0.000 0.988 155 K CB 0.352 32.839 32.500 -0.022 0.000 0.880 155 K HN 0.202 nan 8.250 nan 0.000 0.513 156 L N 1.681 122.928 121.223 0.041 0.000 2.439 156 L HA 0.177 4.517 4.340 -0.000 0.000 0.259 156 L C -0.029 177.002 176.870 0.268 0.000 1.129 156 L CA -0.796 54.107 54.840 0.105 0.000 0.803 156 L CB 0.465 42.521 42.059 -0.005 0.000 1.161 156 L HN 0.024 nan 8.230 nan 0.000 0.462 157 N N 1.294 120.124 118.700 0.216 0.000 2.469 157 N HA 0.377 5.117 4.740 -0.000 0.000 0.253 157 N C -1.335 174.254 175.510 0.132 0.000 0.970 157 N CA -0.228 52.934 53.050 0.186 0.000 0.940 157 N CB 1.268 39.819 38.487 0.107 0.000 1.128 157 N HN 0.435 nan 8.380 nan 0.000 0.503 158 Y N 0.383 120.673 120.300 -0.017 0.000 2.625 158 Y HA 0.373 4.923 4.550 -0.000 0.000 0.338 158 Y C -0.148 175.780 175.900 0.048 0.000 1.123 158 Y CA -1.137 56.943 58.100 -0.033 0.000 1.046 158 Y CB 0.427 38.898 38.460 0.019 0.000 1.299 158 Y HN 0.258 nan 8.280 nan 0.000 0.464 159 Y N 1.816 122.029 120.300 -0.146 0.000 2.256 159 Y HA 0.452 5.002 4.550 -0.000 0.000 0.267 159 Y C 0.021 175.917 175.900 -0.006 0.000 1.069 159 Y CA 0.845 58.884 58.100 -0.102 0.000 1.070 159 Y CB 0.140 38.579 38.460 -0.035 0.000 1.020 159 Y HN 0.622 nan 8.280 nan 0.000 0.476 160 K N -0.856 119.673 120.400 0.215 0.000 2.350 160 K HA 0.443 4.763 4.320 -0.000 0.000 0.241 160 K C -1.716 175.028 176.600 0.240 0.000 0.994 160 K CA -1.007 55.355 56.287 0.125 0.000 0.839 160 K CB 2.207 34.686 32.500 -0.036 0.000 1.244 160 K HN 0.221 nan 8.250 nan 0.000 0.443 161 C N 2.304 121.617 119.300 0.023 0.000 2.301 161 C HA 0.613 5.073 4.460 -0.000 0.000 0.323 161 C C -1.337 173.520 174.990 -0.222 0.000 1.265 161 C CA -0.707 58.270 59.018 -0.068 0.000 1.503 161 C CB -1.185 26.495 27.740 -0.099 0.000 2.195 161 C HN 0.619 nan 8.230 nan 0.000 0.477 162 F N 6.880 126.912 119.950 0.135 0.000 2.444 162 F HA 0.557 5.084 4.527 -0.000 0.000 0.342 162 F C 0.395 176.234 175.800 0.064 0.000 1.121 162 F CA -0.924 57.168 58.000 0.153 0.000 0.997 162 F CB 1.008 40.079 39.000 0.118 0.000 1.130 162 F HN 0.300 nan 8.300 nan 0.000 0.454 163 I N 5.282 125.968 120.570 0.193 0.000 2.337 163 I HA 0.122 4.292 4.170 -0.000 0.000 0.291 163 I C 0.701 176.927 176.117 0.182 0.000 1.046 163 I CA -0.048 61.233 61.300 -0.030 0.000 1.324 163 I CB 0.939 38.756 38.000 -0.304 0.000 1.409 163 I HN 0.707 nan 8.210 nan 0.000 0.494 164 L N 5.523 126.806 121.223 0.101 0.000 2.592 164 L HA 0.339 4.679 4.340 -0.000 0.000 0.227 164 L C 1.105 177.935 176.870 -0.068 0.000 1.127 164 L CA -0.021 54.922 54.840 0.173 0.000 0.884 164 L CB -0.508 41.686 42.059 0.226 0.000 1.065 164 L HN 0.910 nan 8.230 nan 0.000 0.457 165 G N -0.147 108.291 108.800 -0.604 0.000 2.685 165 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.387 165 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.387 165 G C 0.124 174.777 174.900 -0.413 0.000 1.324 165 G CA -0.683 43.739 45.100 -1.130 0.000 0.878 165 G HN 0.323 nan 8.290 nan 0.000 0.527 166 G N -0.983 107.665 108.800 -0.254 0.000 2.468 166 G HA2 0.545 4.505 3.960 -0.000 0.000 0.264 166 G HA3 0.545 4.505 3.960 -0.000 0.000 0.264 166 G C 1.861 176.646 174.900 -0.193 0.000 1.460 166 G CA 1.627 46.604 45.100 -0.206 0.000 1.060 166 G HN 2.206 nan 8.290 nan 0.000 0.543 167 S N -1.348 114.395 115.700 0.071 0.000 2.359 167 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 167 S C 2.324 176.988 174.600 0.106 0.000 1.035 167 S CA 1.763 60.075 58.200 0.186 0.000 1.018 167 S CB -0.678 62.615 63.200 0.156 0.000 0.876 167 S HN 0.272 nan 8.310 nan 0.000 0.448 168 V N 1.754 121.703 119.914 0.058 0.000 2.332 168 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 168 V C 2.717 178.859 176.094 0.081 0.000 1.055 168 V CA 1.837 64.174 62.300 0.063 0.000 1.038 168 V CB -0.853 30.999 31.823 0.049 0.000 0.651 168 V HN 0.489 nan 8.190 nan 0.000 0.450 169 V N -1.272 118.665 119.914 0.038 0.000 2.307 169 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 169 V C 2.223 178.431 176.094 0.191 0.000 1.045 169 V CA 1.994 64.353 62.300 0.098 0.000 1.024 169 V CB -0.787 30.991 31.823 -0.075 0.000 0.651 169 V HN 0.492 nan 8.190 nan 0.000 0.449 170 Y N 0.534 120.907 120.300 0.121 0.000 2.128 170 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 170 Y C 2.731 178.649 175.900 0.030 0.000 1.154 170 Y CA 1.792 59.929 58.100 0.062 0.000 1.149 170 Y CB -0.964 37.445 38.460 -0.084 0.000 0.976 170 Y HN 0.284 nan 8.280 nan 0.000 0.505 171 Q N 0.624 120.520 119.800 0.159 0.000 2.077 171 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 171 Q C 2.142 178.204 176.000 0.105 0.000 0.989 171 Q CA 2.392 58.241 55.803 0.077 0.000 0.853 171 Q CB -0.215 28.561 28.738 0.063 0.000 0.907 171 Q HN 0.748 nan 8.270 nan 0.000 0.418 172 E N -1.117 119.163 120.200 0.133 0.000 2.152 172 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 172 E C 1.643 178.261 176.600 0.029 0.000 0.983 172 E CA 0.661 57.095 56.400 0.056 0.000 0.818 172 E CB -0.356 29.344 29.700 0.000 0.000 0.758 172 E HN 0.386 nan 8.360 nan 0.000 0.467 173 F N 1.406 121.397 119.950 0.069 0.000 2.206 173 F HA 0.051 4.578 4.527 -0.000 0.000 0.298 173 F C 2.230 178.093 175.800 0.104 0.000 1.090 173 F CA 0.878 58.931 58.000 0.088 0.000 1.323 173 F CB -0.083 38.990 39.000 0.121 0.000 1.028 173 F HN -0.043 nan 8.300 nan 0.000 0.492 174 L N -0.566 120.815 121.223 0.264 0.000 2.044 174 L HA -0.169 4.171 4.340 -0.000 0.000 0.205 174 L C 2.370 179.330 176.870 0.149 0.000 1.075 174 L CA 1.310 56.273 54.840 0.205 0.000 0.747 174 L CB -0.604 41.521 42.059 0.110 0.000 0.903 174 L HN 0.096 nan 8.230 nan 0.000 0.435 175 E N 0.457 120.713 120.200 0.094 0.000 2.058 175 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 175 E C 1.766 178.387 176.600 0.036 0.000 0.997 175 E CA 1.290 57.723 56.400 0.054 0.000 0.801 175 E CB 0.063 29.781 29.700 0.029 0.000 0.746 175 E HN 0.405 nan 8.360 nan 0.000 0.450 176 K N 0.524 120.930 120.400 0.008 0.000 2.551 176 K HA 0.015 4.335 4.320 -0.000 0.000 0.192 176 K C -0.169 176.444 176.600 0.022 0.000 1.027 176 K CA 0.167 56.442 56.287 -0.021 0.000 1.059 176 K CB 0.150 32.584 32.500 -0.110 0.000 0.831 176 K HN 0.031 nan 8.250 nan 0.000 0.508 177 K N 0.621 121.069 120.400 0.079 0.000 3.077 177 K HA -0.187 4.133 4.320 -0.000 0.000 0.264 177 K C 0.123 176.795 176.600 0.119 0.000 1.008 177 K CA 0.354 56.708 56.287 0.112 0.000 0.740 177 K CB -1.838 30.697 32.500 0.058 0.000 1.273 177 K HN 0.268 nan 8.250 nan 0.000 0.477 178 L N 0.530 121.851 121.223 0.164 0.000 2.653 178 L HA 0.188 4.528 4.340 -0.000 0.000 0.231 178 L C 0.313 177.324 176.870 0.235 0.000 1.153 178 L CA -0.265 54.686 54.840 0.185 0.000 0.933 178 L CB 0.221 42.401 42.059 0.202 0.000 1.175 178 L HN 0.199 nan 8.230 nan 0.000 0.473 179 I N 0.426 121.157 120.570 0.269 0.000 2.330 179 I HA 0.101 4.271 4.170 -0.000 0.000 0.289 179 I C 0.982 177.269 176.117 0.282 0.000 1.001 179 I CA 0.094 61.563 61.300 0.281 0.000 1.193 179 I CB 1.519 39.726 38.000 0.346 0.000 1.345 179 I HN 0.104 nan 8.210 nan 0.000 0.461 180 K N 5.428 125.912 120.400 0.140 0.000 2.076 180 K HA 0.090 4.410 4.320 -0.000 0.000 0.204 180 K C 0.213 177.024 176.600 0.351 0.000 1.051 180 K CA 1.129 57.498 56.287 0.138 0.000 0.949 180 K CB 0.597 33.025 32.500 -0.120 0.000 0.726 180 K HN 0.497 nan 8.250 nan 0.000 0.443 181 K N 0.251 120.946 120.400 0.491 0.000 2.551 181 K HA 0.394 4.714 4.320 -0.000 0.000 0.269 181 K C -1.318 175.472 176.600 0.316 0.000 0.949 181 K CA -0.637 55.892 56.287 0.403 0.000 0.849 181 K CB 2.327 34.994 32.500 0.278 0.000 1.411 181 K HN -0.053 nan 8.250 nan 0.000 0.432 182 I N 2.498 123.154 120.570 0.143 0.000 2.382 182 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 182 I C -1.090 175.081 176.117 0.091 0.000 1.002 182 I CA -0.811 60.597 61.300 0.179 0.000 1.135 182 I CB 0.867 38.939 38.000 0.121 0.000 1.288 182 I HN 0.450 nan 8.210 nan 0.000 0.448 183 Y N 6.191 126.704 120.300 0.356 0.000 2.535 183 Y HA 0.300 4.850 4.550 -0.000 0.000 0.349 183 Y C -0.320 175.795 175.900 0.358 0.000 0.992 183 Y CA -0.292 58.022 58.100 0.357 0.000 1.248 183 Y CB 0.499 39.148 38.460 0.315 0.000 1.124 183 Y HN 0.388 nan 8.280 nan 0.000 0.520 184 F N 2.685 122.770 119.950 0.225 0.000 2.426 184 F HA 0.449 4.976 4.527 -0.000 0.000 0.348 184 F C -0.020 175.800 175.800 0.033 0.000 1.124 184 F CA -0.774 57.275 58.000 0.083 0.000 1.008 184 F CB 1.024 40.073 39.000 0.082 0.000 1.139 184 F HN 0.212 nan 8.300 nan 0.000 0.452 185 T N 6.491 120.998 114.554 -0.079 0.000 2.767 185 T HA 0.397 4.747 4.350 -0.000 0.000 0.288 185 T C -0.080 174.434 174.700 -0.310 0.000 0.963 185 T CA -0.609 61.366 62.100 -0.209 0.000 1.019 185 T CB 0.538 69.270 68.868 -0.227 0.000 0.923 185 T HN 0.437 nan 8.240 nan 0.000 0.468 186 R N 2.986 123.265 120.500 -0.368 0.000 2.215 186 R HA 0.350 4.690 4.340 -0.000 0.000 0.337 186 R C -0.410 175.614 176.300 -0.459 0.000 1.010 186 R CA -0.737 55.065 56.100 -0.497 0.000 0.871 186 R CB 0.620 30.347 30.300 -0.955 0.000 1.134 186 R HN 0.454 nan 8.270 nan 0.000 0.477 187 I N 3.198 123.618 120.570 -0.250 0.000 2.301 187 I HA 0.017 4.186 4.170 -0.000 0.000 0.292 187 I C 0.537 176.708 176.117 0.090 0.000 1.046 187 I CA -0.508 60.656 61.300 -0.225 0.000 1.282 187 I CB 0.710 38.451 38.000 -0.431 0.000 1.409 187 I HN 0.437 nan 8.210 nan 0.000 0.484 188 N N 5.451 124.184 118.700 0.055 0.000 3.254 188 N HA 0.102 4.842 4.740 -0.000 0.000 0.308 188 N C -0.754 174.803 175.510 0.077 0.000 1.281 188 N CA 0.016 53.175 53.050 0.182 0.000 1.212 188 N CB 0.106 38.647 38.487 0.091 0.000 1.478 188 N HN 0.661 nan 8.380 nan 0.000 0.548 189 S N -1.637 114.109 115.700 0.076 0.000 2.587 189 S HA 0.478 4.948 4.470 -0.000 0.000 0.269 189 S C -0.732 173.753 174.600 -0.191 0.000 1.154 189 S CA -1.006 57.142 58.200 -0.087 0.000 0.824 189 S CB 1.213 64.339 63.200 -0.123 0.000 1.118 189 S HN 0.053 nan 8.310 nan 0.000 0.462 190 T N 1.951 116.264 114.554 -0.402 0.000 2.829 190 T HA 0.728 5.078 4.350 -0.000 0.000 0.282 190 T C -1.487 172.840 174.700 -0.621 0.000 0.990 190 T CA -0.153 61.754 62.100 -0.322 0.000 1.028 190 T CB 0.227 69.008 68.868 -0.144 0.000 0.951 190 T HN 0.553 nan 8.240 nan 0.000 0.460 191 Y N -0.098 120.275 120.300 0.121 0.000 2.597 191 Y HA 0.389 4.939 4.550 -0.000 0.000 0.340 191 Y C 0.126 176.082 175.900 0.093 0.000 1.097 191 Y CA -1.391 56.779 58.100 0.116 0.000 1.037 191 Y CB 1.375 39.937 38.460 0.169 0.000 1.305 191 Y HN 0.609 nan 8.280 nan 0.000 0.463 192 E N 1.456 121.795 120.200 0.231 0.000 2.344 192 E HA 0.482 4.832 4.350 -0.000 0.000 0.270 192 E C -1.349 175.314 176.600 0.104 0.000 1.021 192 E CA 0.022 56.507 56.400 0.141 0.000 0.887 192 E CB 0.442 30.200 29.700 0.096 0.000 0.997 192 E HN 0.643 nan 8.360 nan 0.000 0.429 193 C N 3.315 122.668 119.300 0.088 0.000 2.994 193 C HA 0.319 4.779 4.460 -0.000 0.000 0.304 193 C C -0.053 174.869 174.990 -0.113 0.000 1.273 193 C CA -0.563 58.418 59.018 -0.061 0.000 1.537 193 C CB 1.539 29.211 27.740 -0.113 0.000 2.001 193 C HN 0.970 nan 8.230 nan 0.000 0.471 194 D N -0.658 119.563 120.400 -0.299 0.000 2.514 194 D HA 0.212 4.852 4.640 -0.000 0.000 0.225 194 D C -0.115 175.938 176.300 -0.411 0.000 1.159 194 D CA 0.232 54.111 54.000 -0.202 0.000 0.823 194 D CB 0.049 40.810 40.800 -0.065 0.000 1.097 194 D HN 0.461 nan 8.370 nan 0.000 0.519 195 V N -1.696 117.756 119.914 -0.771 0.000 2.789 195 V HA 0.831 4.951 4.120 -0.000 0.000 0.311 195 V C -1.311 174.219 176.094 -0.940 0.000 1.073 195 V CA -1.052 60.899 62.300 -0.582 0.000 0.921 195 V CB 1.486 33.185 31.823 -0.207 0.000 1.009 195 V HN -0.075 nan 8.190 nan 0.000 0.426 196 F N 2.553 122.580 119.950 0.129 0.000 2.593 196 F HA 0.689 5.216 4.527 -0.000 0.000 0.320 196 F C -0.371 175.570 175.800 0.234 0.000 1.060 196 F CA -0.969 57.134 58.000 0.172 0.000 0.940 196 F CB 1.827 40.908 39.000 0.135 0.000 1.268 196 F HN 0.653 nan 8.300 nan 0.000 0.475 197 F N 3.207 123.338 119.950 0.302 0.000 2.418 197 F HA 0.493 5.020 4.527 0.000 0.000 0.341 197 F C -2.174 173.797 175.800 0.284 0.000 1.120 197 F CA -2.327 55.810 58.000 0.228 0.000 1.232 197 F CB 0.559 39.654 39.000 0.159 0.000 1.175 197 F HN 0.190 nan 8.300 nan 0.000 0.569 198 P HA 0.010 nan 4.420 nan 0.000 0.269 198 P C -1.301 176.102 177.300 0.172 0.000 1.209 198 P CA -0.226 62.842 63.100 -0.053 0.000 0.776 198 P CB 0.405 31.964 31.700 -0.235 0.000 0.876 199 E N 2.333 122.670 120.200 0.227 0.000 2.299 199 E HA 0.096 4.446 4.350 -0.000 0.000 0.272 199 E C -0.387 176.271 176.600 0.098 0.000 1.043 199 E CA -0.257 56.265 56.400 0.204 0.000 0.895 199 E CB -0.015 29.577 29.700 -0.179 0.000 1.011 199 E HN 0.316 nan 8.360 nan 0.000 0.432 200 I N 4.651 125.294 120.570 0.121 0.000 2.496 200 I HA -0.002 4.168 4.170 -0.000 0.000 0.285 200 I C 0.784 176.941 176.117 0.067 0.000 1.080 200 I CA -0.217 61.102 61.300 0.031 0.000 1.404 200 I CB 0.595 38.487 38.000 -0.180 0.000 1.403 200 I HN 0.517 nan 8.210 nan 0.000 0.539 201 N N 6.004 124.777 118.700 0.122 0.000 2.430 201 N HA -0.015 4.725 4.740 -0.000 0.000 0.265 201 N C 0.754 176.351 175.510 0.146 0.000 1.100 201 N CA 0.150 53.265 53.050 0.109 0.000 0.961 201 N CB 1.091 39.637 38.487 0.098 0.000 1.075 201 N HN 0.637 nan 8.380 nan 0.000 0.478 202 E N 2.986 123.254 120.200 0.113 0.000 2.401 202 E HA -0.126 4.224 4.350 -0.000 0.000 0.199 202 E C 0.474 177.131 176.600 0.094 0.000 1.023 202 E CA 0.720 57.196 56.400 0.127 0.000 0.859 202 E CB 0.319 30.080 29.700 0.102 0.000 0.780 202 E HN 0.544 nan 8.360 nan 0.000 0.523 203 N N 0.362 119.100 118.700 0.063 0.000 2.333 203 N HA -0.077 4.663 4.740 -0.000 0.000 0.178 203 N C 1.170 176.679 175.510 -0.003 0.000 1.018 203 N CA 0.768 53.835 53.050 0.028 0.000 0.882 203 N CB 0.140 38.636 38.487 0.016 0.000 0.984 203 N HN 0.309 nan 8.380 nan 0.000 0.434 204 E N -0.833 119.365 120.200 -0.004 0.000 2.190 204 E HA 0.027 4.377 4.350 -0.000 0.000 0.191 204 E C -0.291 176.086 176.600 -0.372 0.000 0.978 204 E CA 0.645 56.945 56.400 -0.167 0.000 0.839 204 E CB 0.312 29.934 29.700 -0.128 0.000 0.787 204 E HN 0.269 nan 8.360 nan 0.000 0.473 205 Y N 0.410 120.756 120.300 0.077 0.000 2.477 205 Y HA 0.246 4.796 4.550 -0.000 0.000 0.347 205 Y C -0.496 175.519 175.900 0.191 0.000 0.981 205 Y CA -1.100 57.077 58.100 0.128 0.000 1.033 205 Y CB 1.837 40.361 38.460 0.106 0.000 1.245 205 Y HN -0.158 nan 8.280 nan 0.000 0.455 206 Q N 1.950 121.960 119.800 0.350 0.000 2.397 206 Q HA 0.683 5.023 4.340 -0.000 0.000 0.275 206 Q C -1.545 174.538 176.000 0.139 0.000 1.090 206 Q CA -0.946 54.996 55.803 0.232 0.000 0.809 206 Q CB 2.456 31.262 28.738 0.112 0.000 1.362 206 Q HN 0.695 nan 8.270 nan 0.000 0.431 207 I N 3.453 123.989 120.570 -0.056 0.000 2.556 207 I HA 0.029 4.199 4.170 -0.000 0.000 0.284 207 I C 0.839 176.890 176.117 -0.110 0.000 1.114 207 I CA 0.043 61.182 61.300 -0.268 0.000 1.418 207 I CB 0.604 38.373 38.000 -0.386 0.000 1.394 207 I HN 0.777 nan 8.210 nan 0.000 0.552 208 I N 0.604 121.119 120.570 -0.091 0.000 4.403 208 I HA 0.351 4.521 4.170 -0.000 0.000 0.331 208 I C 0.218 176.313 176.117 -0.036 0.000 1.327 208 I CA 0.055 61.334 61.300 -0.035 0.000 1.175 208 I CB 0.521 38.523 38.000 0.005 0.000 1.165 208 I HN 0.338 nan 8.210 nan 0.000 0.413 209 S N 1.108 116.771 115.700 -0.061 0.000 2.537 209 S HA 0.695 5.165 4.470 -0.000 0.000 0.270 209 S C -0.779 173.792 174.600 -0.047 0.000 1.142 209 S CA -0.588 57.594 58.200 -0.030 0.000 0.870 209 S CB 2.783 65.993 63.200 0.017 0.000 1.112 209 S HN 0.260 nan 8.310 nan 0.000 0.466 210 V N 0.166 120.063 119.914 -0.029 0.000 2.760 210 V HA 0.953 5.073 4.120 -0.000 0.000 0.309 210 V C 0.022 176.120 176.094 0.007 0.000 1.077 210 V CA -0.715 61.564 62.300 -0.035 0.000 0.910 210 V CB 1.357 33.135 31.823 -0.075 0.000 1.008 210 V HN 0.966 nan 8.190 nan 0.000 0.424 211 S N 2.102 117.832 115.700 0.051 0.000 2.666 211 S HA 0.525 4.994 4.470 -0.000 0.000 0.279 211 S C 0.002 174.608 174.600 0.010 0.000 1.149 211 S CA -0.201 58.055 58.200 0.093 0.000 1.020 211 S CB 1.306 64.668 63.200 0.271 0.000 1.127 211 S HN 1.053 nan 8.310 nan 0.000 0.537 212 D N -0.590 119.795 120.400 -0.026 0.000 2.371 212 D HA 0.308 4.948 4.640 -0.000 0.000 0.242 212 D C -0.614 175.465 176.300 -0.367 0.000 1.218 212 D CA -0.277 53.576 54.000 -0.244 0.000 0.945 212 D CB 0.756 41.330 40.800 -0.376 0.000 1.137 212 D HN 0.337 nan 8.370 nan 0.000 0.464 213 V N 2.053 121.707 119.914 -0.435 0.000 2.532 213 V HA 0.382 4.502 4.120 -0.000 0.000 0.295 213 V C -0.648 175.142 176.094 -0.505 0.000 1.041 213 V CA -0.332 61.767 62.300 -0.335 0.000 0.926 213 V CB 0.879 32.579 31.823 -0.205 0.000 0.992 213 V HN 0.466 nan 8.190 nan 0.000 0.457 214 Y N 0.703 120.950 120.300 -0.089 0.000 2.638 214 Y HA 0.630 5.180 4.550 -0.000 0.000 0.339 214 Y C 0.278 176.130 175.900 -0.080 0.000 1.084 214 Y CA -0.917 57.148 58.100 -0.058 0.000 1.068 214 Y CB 2.236 40.684 38.460 -0.019 0.000 1.294 214 Y HN 0.434 nan 8.280 nan 0.000 0.480 215 T N 1.180 115.811 114.554 0.129 0.000 2.824 215 T HA 0.582 4.932 4.350 -0.000 0.000 0.282 215 T C -1.184 173.544 174.700 0.046 0.000 0.993 215 T CA -0.734 61.394 62.100 0.046 0.000 0.967 215 T CB 1.223 70.107 68.868 0.025 0.000 0.960 215 T HN 0.509 nan 8.240 nan 0.000 0.441 216 S N 3.109 118.812 115.700 0.004 0.000 2.603 216 S HA 0.397 4.867 4.470 -0.000 0.000 0.274 216 S C -0.636 173.956 174.600 -0.013 0.000 1.168 216 S CA -0.732 57.464 58.200 -0.007 0.000 0.963 216 S CB 0.158 63.337 63.200 -0.034 0.000 1.078 216 S HN 0.815 nan 8.310 nan 0.000 0.477 217 N N 4.059 122.762 118.700 0.006 0.000 2.714 217 N HA -0.163 4.577 4.740 -0.000 0.000 0.253 217 N C -0.253 175.274 175.510 0.029 0.000 1.024 217 N CA 0.911 53.973 53.050 0.019 0.000 0.726 217 N CB -1.308 37.191 38.487 0.020 0.000 0.908 217 N HN 0.749 nan 8.380 nan 0.000 0.542 218 N N -3.155 115.559 118.700 0.023 0.000 2.782 218 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 218 N C -0.422 175.100 175.510 0.021 0.000 1.101 218 N CA 1.859 54.925 53.050 0.025 0.000 0.764 218 N CB -1.120 37.391 38.487 0.040 0.000 1.122 218 N HN 0.711 nan 8.380 nan 0.000 0.561 219 T N -0.872 113.685 114.554 0.005 0.000 2.894 219 T HA 0.524 4.874 4.350 -0.000 0.000 0.309 219 T C -0.321 174.357 174.700 -0.035 0.000 1.208 219 T CA 0.135 62.230 62.100 -0.009 0.000 1.016 219 T CB 1.788 70.660 68.868 0.006 0.000 1.192 219 T HN 0.200 nan 8.240 nan 0.000 0.491 220 T N 1.961 116.488 114.554 -0.045 0.000 2.927 220 T HA 0.840 5.190 4.350 -0.000 0.000 0.281 220 T C -0.080 174.549 174.700 -0.117 0.000 0.998 220 T CA -0.722 61.341 62.100 -0.061 0.000 1.019 220 T CB 0.900 69.732 68.868 -0.061 0.000 1.061 220 T HN 0.993 nan 8.240 nan 0.000 0.518 221 L N -1.333 119.793 121.223 -0.161 0.000 2.775 221 L HA 0.882 5.222 4.340 -0.000 0.000 0.263 221 L C -2.147 174.500 176.870 -0.371 0.000 1.017 221 L CA -1.249 53.401 54.840 -0.315 0.000 0.891 221 L CB 2.130 43.930 42.059 -0.432 0.000 1.482 221 L HN 0.831 nan 8.230 nan 0.000 0.410 222 D N -0.275 119.787 120.400 -0.563 0.000 2.579 222 D HA 0.658 5.298 4.640 -0.000 0.000 0.257 222 D C -1.432 174.387 176.300 -0.800 0.000 1.176 222 D CA -0.387 53.301 54.000 -0.520 0.000 0.914 222 D CB 1.538 42.185 40.800 -0.255 0.000 1.431 222 D HN 0.451 nan 8.370 nan 0.000 0.454 223 F N -0.101 119.747 119.950 -0.169 0.000 2.493 223 F HA 0.535 5.062 4.527 -0.000 0.000 0.329 223 F C 0.130 175.875 175.800 -0.092 0.000 1.126 223 F CA -1.004 56.875 58.000 -0.201 0.000 0.937 223 F CB 1.659 40.376 39.000 -0.472 0.000 1.146 223 F HN 0.398 nan 8.300 nan 0.000 0.442 224 I N 0.731 121.365 120.570 0.107 0.000 2.957 224 I HA 0.761 4.931 4.170 -0.000 0.000 0.310 224 I C -1.251 174.888 176.117 0.036 0.000 1.063 224 I CA -1.085 60.209 61.300 -0.010 0.000 1.033 224 I CB 2.697 40.572 38.000 -0.209 0.000 1.230 224 I HN 0.439 nan 8.210 nan 0.000 0.447 225 I N 3.393 123.911 120.570 -0.087 0.000 2.447 225 I HA 0.366 4.536 4.170 -0.000 0.000 0.287 225 I C -1.293 174.737 176.117 -0.146 0.000 1.023 225 I CA -0.474 60.759 61.300 -0.112 0.000 1.083 225 I CB 1.625 39.561 38.000 -0.107 0.000 1.245 225 I HN 0.505 nan 8.210 nan 0.000 0.434 226 Y N 5.258 125.517 120.300 -0.068 0.000 2.334 226 Y HA 0.457 5.007 4.550 0.000 0.000 0.328 226 Y C 0.230 176.194 175.900 0.106 0.000 1.130 226 Y CA -0.303 57.811 58.100 0.023 0.000 1.163 226 Y CB 1.537 40.006 38.460 0.015 0.000 1.207 226 Y HN 0.411 nan 8.280 nan 0.000 0.471 227 K N 2.894 123.494 120.400 0.332 0.000 2.316 227 K HA 0.336 4.656 4.320 -0.000 0.000 0.251 227 K C -0.927 175.843 176.600 0.283 0.000 0.934 227 K CA -0.995 55.459 56.287 0.277 0.000 0.802 227 K CB 1.324 33.912 32.500 0.148 0.000 1.171 227 K HN 0.595 nan 8.250 nan 0.000 0.426 228 K N 1.987 122.493 120.400 0.176 0.000 2.401 228 K HA 0.019 4.339 4.320 -0.000 0.000 0.278 228 K C -0.093 176.441 176.600 -0.109 0.000 1.018 228 K CA 0.093 56.267 56.287 -0.189 0.000 0.981 228 K CB 0.579 32.994 32.500 -0.141 0.000 0.933 228 K HN 0.753 nan 8.250 nan 0.000 0.477 229 T N 0.441 114.896 114.554 -0.165 0.000 2.862 229 T HA 0.105 4.455 4.350 -0.000 0.000 0.276 229 T C 0.400 175.062 174.700 -0.062 0.000 0.974 229 T CA -0.858 61.198 62.100 -0.073 0.000 0.966 229 T CB 0.853 69.691 68.868 -0.051 0.000 1.072 229 T HN 0.642 nan 8.240 nan 0.000 0.538 230 N N 0.847 119.528 118.700 -0.032 0.000 3.331 230 N HA 0.215 4.955 4.740 -0.000 0.000 0.303 230 N C -0.780 174.715 175.510 -0.024 0.000 1.326 230 N CA -0.528 52.507 53.050 -0.024 0.000 1.207 230 N CB -0.929 37.552 38.487 -0.011 0.000 1.477 230 N HN 0.703 nan 8.380 nan 0.000 0.541 231 N N 0.000 118.679 118.700 -0.035 0.000 1.763 231 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 231 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 231 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 231 N HN 0.000 nan 8.380 nan 0.000 0.667