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 3aae_1_A DATA FIRST_RESID 7 DATA SEQUENCE RVSDEEKVRI AAKFITHAPP GEFNEVFNDV RLLLNNDNLL REGAAHAFAQ DATA SEQUENCE YNMDQFTPVK IEGYDDQVLI TEHGDLGNGR FLDPRNKISF KFDHLRKEAS DATA SEQUENCE DPQPEDTESA LKQWRDACDS ALRAYVKDHY PNGFCTVYGK SIDGQQTIIA DATA SEQUENCE CIESHQFQPK NFWNGRWRSE WKFTITPPTA QVAAVLKIQV HYYEDGNVQL DATA SEQUENCE VSHKDIQDSV QVSSDVQTAK EFIKIIENAE NEYQTAISEN YQTMSDTTFK DATA SEQUENCE ALRRQLPVTR TKIDWNKILS 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.290 176.300 -0.017 0.000 0.893 7 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 7 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 8 V N 1.168 121.070 119.914 -0.021 0.000 2.733 8 V HA 0.272 4.393 4.120 0.001 0.000 0.306 8 V C 0.484 176.560 176.094 -0.030 0.000 1.084 8 V CA -1.014 61.270 62.300 -0.027 0.000 0.905 8 V CB 2.208 34.011 31.823 -0.032 0.000 1.010 8 V HN 0.428 nan 8.190 nan 0.000 0.424 9 S N 1.553 117.235 115.700 -0.031 0.000 2.558 9 S HA 0.021 4.492 4.470 0.001 0.000 0.288 9 S C 0.686 175.265 174.600 -0.035 0.000 1.318 9 S CA -0.047 58.136 58.200 -0.030 0.000 1.056 9 S CB 0.571 63.754 63.200 -0.029 0.000 0.853 9 S HN 0.727 nan 8.310 nan 0.000 0.505 10 D N 1.074 121.457 120.400 -0.030 0.000 2.265 10 D HA -0.109 4.532 4.640 0.001 0.000 0.208 10 D C 1.703 177.981 176.300 -0.036 0.000 0.977 10 D CA 1.270 55.252 54.000 -0.031 0.000 0.871 10 D CB -0.166 40.620 40.800 -0.022 0.000 0.925 10 D HN 0.881 nan 8.370 nan 0.000 0.485 11 E N 0.451 120.630 120.200 -0.036 0.000 2.107 11 E HA -0.192 4.158 4.350 0.001 0.000 0.191 11 E C 1.752 178.319 176.600 -0.055 0.000 0.982 11 E CA 0.761 57.137 56.400 -0.040 0.000 0.809 11 E CB 0.207 29.886 29.700 -0.035 0.000 0.756 11 E HN 0.171 nan 8.360 nan 0.000 0.459 12 E N 1.019 121.184 120.200 -0.058 0.000 2.046 12 E HA -0.148 4.203 4.350 0.001 0.000 0.190 12 E C 1.960 178.501 176.600 -0.098 0.000 0.982 12 E CA 1.329 57.684 56.400 -0.075 0.000 0.800 12 E CB 0.068 29.728 29.700 -0.066 0.000 0.756 12 E HN 0.081 nan 8.360 nan 0.000 0.449 13 K N -0.075 120.274 120.400 -0.085 0.000 2.074 13 K HA -0.154 4.167 4.320 0.001 0.000 0.209 13 K C 2.170 178.699 176.600 -0.118 0.000 1.048 13 K CA 1.421 57.649 56.287 -0.098 0.000 0.926 13 K CB -0.383 32.077 32.500 -0.067 0.000 0.713 13 K HN 0.124 nan 8.250 nan 0.000 0.444 14 V N 1.522 121.380 119.914 -0.093 0.000 2.548 14 V HA -0.193 3.927 4.120 0.001 0.000 0.249 14 V C 2.415 178.434 176.094 -0.124 0.000 1.055 14 V CA 1.372 63.617 62.300 -0.090 0.000 1.065 14 V CB -0.348 31.444 31.823 -0.051 0.000 0.681 14 V HN 0.285 nan 8.190 nan 0.000 0.462 15 R N -0.181 120.243 120.500 -0.128 0.000 2.091 15 R HA -0.148 4.193 4.340 0.001 0.000 0.238 15 R C 2.199 178.361 176.300 -0.229 0.000 1.136 15 R CA 2.304 58.316 56.100 -0.146 0.000 0.959 15 R CB -0.393 29.834 30.300 -0.122 0.000 0.856 15 R HN 0.553 nan 8.270 nan 0.000 0.437 16 I N 0.684 121.076 120.570 -0.297 0.000 2.179 16 I HA -0.239 3.932 4.170 0.001 0.000 0.242 16 I C 2.619 178.333 176.117 -0.671 0.000 1.088 16 I CA 1.284 62.265 61.300 -0.531 0.000 1.357 16 I CB -0.420 37.265 38.000 -0.524 0.000 1.051 16 I HN 0.267 nan 8.210 nan 0.000 0.409 17 A N 0.759 123.343 122.820 -0.393 0.000 1.940 17 A HA -0.190 4.131 4.320 0.001 0.000 0.219 17 A C 2.525 180.000 177.584 -0.181 0.000 1.176 17 A CA 1.974 53.869 52.037 -0.237 0.000 0.631 17 A CB -0.794 18.129 19.000 -0.128 0.000 0.814 17 A HN 0.449 nan 8.150 nan 0.000 0.446 18 A N -0.337 122.368 122.820 -0.191 0.000 1.873 18 A HA -0.135 4.185 4.320 0.001 0.000 0.215 18 A C 2.127 179.626 177.584 -0.142 0.000 1.186 18 A CA 1.913 53.857 52.037 -0.155 0.000 0.616 18 A CB -0.484 18.443 19.000 -0.122 0.000 0.823 18 A HN 0.543 nan 8.150 nan 0.000 0.442 19 K N -1.320 118.947 120.400 -0.221 0.000 2.044 19 K HA -0.193 4.128 4.320 0.001 0.000 0.210 19 K C 1.718 178.194 176.600 -0.207 0.000 1.049 19 K CA 1.908 58.023 56.287 -0.287 0.000 0.927 19 K CB -0.362 31.914 32.500 -0.373 0.000 0.713 19 K HN 0.334 nan 8.250 nan 0.000 0.443 20 F N 1.347 121.171 119.950 -0.210 0.000 2.095 20 F HA -0.172 4.356 4.527 0.001 0.000 0.298 20 F C 2.180 177.921 175.800 -0.099 0.000 1.104 20 F CA 0.911 58.820 58.000 -0.151 0.000 1.232 20 F CB -0.802 38.123 39.000 -0.125 0.000 0.987 20 F HN 0.035 nan 8.300 nan 0.000 0.475 21 I N -0.131 120.486 120.570 0.078 0.000 2.179 21 I HA -0.316 3.855 4.170 0.001 0.000 0.242 21 I C 2.405 178.593 176.117 0.118 0.000 1.088 21 I CA 1.929 63.214 61.300 -0.025 0.000 1.357 21 I CB -1.101 36.828 38.000 -0.119 0.000 1.051 21 I HN 0.173 nan 8.210 nan 0.000 0.409 22 T N -2.358 112.308 114.554 0.187 0.000 2.849 22 T HA -0.240 4.111 4.350 0.001 0.000 0.270 22 T C 1.436 176.464 174.700 0.546 0.000 1.066 22 T CA 1.432 63.764 62.100 0.386 0.000 1.130 22 T CB -0.735 68.303 68.868 0.283 0.000 0.864 22 T HN 0.514 nan 8.240 nan 0.000 0.481 23 H N 0.929 120.118 119.070 0.199 0.000 2.517 23 H HA 0.592 5.148 4.556 0.001 0.000 0.282 23 H C 0.990 176.399 175.328 0.136 0.000 1.023 23 H CA -0.571 55.568 56.048 0.152 0.000 1.169 23 H CB 0.089 29.916 29.762 0.109 0.000 1.454 23 H HN 0.453 nan 8.280 nan 0.000 0.556 24 A N 3.266 126.267 122.820 0.303 0.000 2.524 24 A HA 0.123 4.444 4.320 0.001 0.000 0.250 24 A C -1.904 175.833 177.584 0.255 0.000 1.078 24 A CA -1.126 51.015 52.037 0.174 0.000 0.761 24 A CB 0.008 19.027 19.000 0.032 0.000 1.012 24 A HN 0.144 nan 8.150 nan 0.000 0.500 25 P HA 0.131 nan 4.420 nan 0.000 0.268 25 P C -2.675 174.748 177.300 0.204 0.000 1.208 25 P CA -1.088 62.057 63.100 0.074 0.000 0.777 25 P CB -0.593 31.033 31.700 -0.124 0.000 0.875 26 P HA 0.014 nan 4.420 nan 0.000 0.261 26 P C 0.970 178.301 177.300 0.052 0.000 1.183 26 P CA 1.436 64.711 63.100 0.291 0.000 0.761 26 P CB -0.338 31.617 31.700 0.424 0.000 0.785 27 G N 2.677 111.310 108.800 -0.277 0.000 2.176 27 G HA2 -0.276 3.685 3.960 0.001 0.000 0.252 27 G HA3 -0.276 3.685 3.960 0.001 0.000 0.252 27 G C 0.247 174.902 174.900 -0.409 0.000 1.024 27 G CA -0.046 44.447 45.100 -1.012 0.000 0.755 27 G HN 0.629 nan 8.290 nan 0.000 0.507 28 E N -1.680 118.462 120.200 -0.096 0.000 3.067 28 E HA 0.251 4.602 4.350 0.001 0.000 0.188 28 E C 1.100 177.701 176.600 0.003 0.000 0.964 28 E CA -0.617 55.761 56.400 -0.037 0.000 1.286 28 E CB 0.196 29.877 29.700 -0.031 0.000 1.051 28 E HN 0.324 nan 8.360 nan 0.000 0.465 29 F N 2.050 121.935 119.950 -0.109 0.000 2.075 29 F HA -0.192 4.335 4.527 0.001 0.000 0.297 29 F C 1.685 177.445 175.800 -0.067 0.000 1.113 29 F CA 1.828 59.712 58.000 -0.194 0.000 1.218 29 F CB 0.108 38.913 39.000 -0.325 0.000 0.984 29 F HN 0.015 nan 8.300 nan 0.000 0.472 30 N N 0.908 119.690 118.700 0.136 0.000 2.018 30 N HA -0.227 4.513 4.740 0.001 0.000 0.196 30 N C 1.624 177.155 175.510 0.037 0.000 1.043 30 N CA 2.072 55.188 53.050 0.109 0.000 0.856 30 N CB -0.818 37.739 38.487 0.116 0.000 1.042 30 N HN 0.360 nan 8.380 nan 0.000 0.423 31 E N 0.231 120.427 120.200 -0.006 0.000 2.097 31 E HA -0.099 4.251 4.350 0.001 0.000 0.196 31 E C 2.081 178.632 176.600 -0.082 0.000 1.000 31 E CA 0.749 57.130 56.400 -0.031 0.000 0.804 31 E CB -0.380 29.299 29.700 -0.035 0.000 0.740 31 E HN 0.102 nan 8.360 nan 0.000 0.454 32 V N 0.516 120.348 119.914 -0.137 0.000 2.307 32 V HA -0.215 3.906 4.120 0.001 0.000 0.245 32 V C 1.927 177.912 176.094 -0.181 0.000 1.045 32 V CA 1.737 63.931 62.300 -0.178 0.000 1.024 32 V CB -0.503 31.198 31.823 -0.204 0.000 0.651 32 V HN 0.247 nan 8.190 nan 0.000 0.449 33 F N 1.919 121.619 119.950 -0.416 0.000 2.069 33 F HA -0.247 4.280 4.527 0.001 0.000 0.298 33 F C 2.139 177.851 175.800 -0.146 0.000 1.113 33 F CA 2.398 60.193 58.000 -0.342 0.000 1.214 33 F CB -0.680 38.046 39.000 -0.456 0.000 0.978 33 F HN 0.220 nan 8.300 nan 0.000 0.474 34 N N 0.167 118.774 118.700 -0.155 0.000 2.061 34 N HA -0.238 4.502 4.740 0.001 0.000 0.193 34 N C 1.434 176.811 175.510 -0.221 0.000 1.030 34 N CA 1.545 54.468 53.050 -0.210 0.000 0.856 34 N CB -0.317 38.151 38.487 -0.032 0.000 1.023 34 N HN 0.305 nan 8.380 nan 0.000 0.424 35 D N 0.367 120.671 120.400 -0.160 0.000 2.092 35 D HA -0.121 4.519 4.640 0.001 0.000 0.193 35 D C 2.075 178.287 176.300 -0.147 0.000 0.994 35 D CA 0.864 54.782 54.000 -0.136 0.000 0.828 35 D CB -0.564 40.159 40.800 -0.128 0.000 0.963 35 D HN 0.049 nan 8.370 nan 0.000 0.450 36 V N 1.038 120.850 119.914 -0.170 0.000 2.407 36 V HA -0.211 3.910 4.120 0.001 0.000 0.248 36 V C 2.561 178.546 176.094 -0.181 0.000 1.055 36 V CA 1.506 63.737 62.300 -0.115 0.000 1.049 36 V CB -0.430 31.345 31.823 -0.081 0.000 0.662 36 V HN 0.173 nan 8.190 nan 0.000 0.455 37 R N -0.118 120.172 120.500 -0.350 0.000 2.070 37 R HA -0.142 4.199 4.340 0.001 0.000 0.233 37 R C 2.377 178.566 176.300 -0.185 0.000 1.137 37 R CA 1.836 57.732 56.100 -0.340 0.000 0.945 37 R CB -0.443 29.521 30.300 -0.561 0.000 0.845 37 R HN 0.449 nan 8.270 nan 0.000 0.430 38 L N 0.964 122.087 121.223 -0.167 0.000 2.127 38 L HA -0.169 4.172 4.340 0.001 0.000 0.211 38 L C 2.266 179.093 176.870 -0.071 0.000 1.089 38 L CA 1.058 55.837 54.840 -0.101 0.000 0.757 38 L CB -0.030 41.976 42.059 -0.088 0.000 0.899 38 L HN 0.296 nan 8.230 nan 0.000 0.434 39 L N -1.832 119.350 121.223 -0.069 0.000 2.127 39 L HA -0.169 4.172 4.340 0.001 0.000 0.203 39 L C 2.301 179.153 176.870 -0.030 0.000 1.080 39 L CA 0.422 55.240 54.840 -0.036 0.000 0.768 39 L CB -0.372 41.680 42.059 -0.012 0.000 0.924 39 L HN 0.228 nan 8.230 nan 0.000 0.444 40 L N 0.509 121.707 121.223 -0.042 0.000 2.056 40 L HA -0.114 4.227 4.340 0.001 0.000 0.207 40 L C 0.876 177.725 176.870 -0.035 0.000 1.078 40 L CA 1.302 56.118 54.840 -0.039 0.000 0.749 40 L CB -0.516 41.514 42.059 -0.049 0.000 0.901 40 L HN 0.446 nan 8.230 nan 0.000 0.433 41 N N 0.981 119.656 118.700 -0.042 0.000 2.746 41 N HA -0.254 4.487 4.740 0.001 0.000 0.250 41 N C -0.706 174.791 175.510 -0.022 0.000 1.055 41 N CA 0.869 53.900 53.050 -0.033 0.000 0.699 41 N CB -1.596 36.875 38.487 -0.026 0.000 0.919 41 N HN 0.605 nan 8.380 nan 0.000 0.548 42 N N 0.365 119.054 118.700 -0.019 0.000 2.926 42 N HA 0.117 4.858 4.740 0.001 0.000 0.201 42 N C -0.456 175.060 175.510 0.010 0.000 1.419 42 N CA -0.276 52.771 53.050 -0.005 0.000 0.838 42 N CB 0.226 38.709 38.487 -0.007 0.000 1.534 42 N HN 0.110 nan 8.380 nan 0.000 0.569 43 D N -0.047 120.362 120.400 0.015 0.000 2.315 43 D HA -0.109 4.532 4.640 0.001 0.000 0.211 43 D C 1.350 177.685 176.300 0.058 0.000 0.977 43 D CA 0.990 55.015 54.000 0.041 0.000 0.894 43 D CB 0.354 41.178 40.800 0.040 0.000 0.910 43 D HN 0.416 nan 8.370 nan 0.000 0.490 44 N N -0.262 118.462 118.700 0.040 0.000 2.171 44 N HA 0.005 4.746 4.740 0.001 0.000 0.184 44 N C 1.821 177.360 175.510 0.048 0.000 1.021 44 N CA 0.330 53.406 53.050 0.042 0.000 0.854 44 N CB -0.231 38.273 38.487 0.027 0.000 0.994 44 N HN 0.215 nan 8.380 nan 0.000 0.426 45 L N 0.027 121.272 121.223 0.036 0.000 2.056 45 L HA -0.120 4.220 4.340 0.001 0.000 0.207 45 L C 2.097 179.001 176.870 0.057 0.000 1.078 45 L CA 0.548 55.407 54.840 0.032 0.000 0.749 45 L CB -0.294 41.770 42.059 0.008 0.000 0.901 45 L HN 0.149 nan 8.230 nan 0.000 0.433 46 L N 0.106 121.375 121.223 0.077 0.000 1.971 46 L HA -0.281 4.059 4.340 0.001 0.000 0.215 46 L C 2.756 179.764 176.870 0.230 0.000 1.072 46 L CA 1.866 56.792 54.840 0.144 0.000 0.758 46 L CB -0.472 41.687 42.059 0.167 0.000 0.889 46 L HN 0.121 nan 8.230 nan 0.000 0.433 47 R N -1.070 119.555 120.500 0.208 0.000 2.152 47 R HA -0.158 4.183 4.340 0.001 0.000 0.232 47 R C 1.954 178.370 176.300 0.193 0.000 1.117 47 R CA 1.493 57.728 56.100 0.224 0.000 0.981 47 R CB 0.028 30.413 30.300 0.141 0.000 0.870 47 R HN 0.543 nan 8.270 nan 0.000 0.451 48 E N -1.535 118.746 120.200 0.135 0.000 2.034 48 E HA 0.017 4.368 4.350 0.001 0.000 0.192 48 E C 1.664 178.322 176.600 0.097 0.000 0.963 48 E CA 0.764 57.225 56.400 0.102 0.000 0.831 48 E CB -0.213 29.525 29.700 0.063 0.000 0.801 48 E HN 0.399 nan 8.360 nan 0.000 0.463 49 G N -0.144 108.694 108.800 0.062 0.000 2.776 49 G HA2 -0.003 3.958 3.960 0.001 0.000 0.209 49 G HA3 -0.003 3.958 3.960 0.001 0.000 0.209 49 G C 0.935 175.848 174.900 0.021 0.000 1.145 49 G CA 0.718 45.835 45.100 0.028 0.000 0.791 49 G HN 0.284 nan 8.290 nan 0.000 0.530 50 A N -0.575 122.276 122.820 0.052 0.000 2.456 50 A HA 0.713 5.034 4.320 0.001 0.000 0.237 50 A C 2.241 179.779 177.584 -0.076 0.000 1.217 50 A CA 1.134 53.127 52.037 -0.072 0.000 0.962 50 A CB 0.016 18.928 19.000 -0.146 0.000 1.079 50 A HN 0.439 nan 8.150 nan 0.000 0.536 51 A N -0.102 122.884 122.820 0.278 0.000 1.948 51 A HA -0.253 4.067 4.320 0.001 0.000 0.220 51 A C 1.871 179.647 177.584 0.321 0.000 1.177 51 A CA 2.262 54.591 52.037 0.487 0.000 0.636 51 A CB -0.858 18.340 19.000 0.330 0.000 0.815 51 A HN 0.722 nan 8.150 nan 0.000 0.449 52 H N -0.299 118.823 119.070 0.086 0.000 2.387 52 H HA 0.036 4.593 4.556 0.001 0.000 0.299 52 H C 2.181 177.503 175.328 -0.010 0.000 1.090 52 H CA 1.760 57.828 56.048 0.033 0.000 1.332 52 H CB -0.167 29.599 29.762 0.008 0.000 1.386 52 H HN 0.428 nan 8.280 nan 0.000 0.516 53 A N -0.199 122.584 122.820 -0.062 0.000 1.898 53 A HA -0.082 4.239 4.320 0.001 0.000 0.216 53 A C 2.063 179.595 177.584 -0.086 0.000 1.181 53 A CA 1.308 53.264 52.037 -0.136 0.000 0.620 53 A CB -0.967 17.897 19.000 -0.227 0.000 0.819 53 A HN 0.426 nan 8.150 nan 0.000 0.442 54 F N 0.515 120.535 119.950 0.117 0.000 2.095 54 F HA -0.141 4.387 4.527 0.001 0.000 0.298 54 F C 2.808 178.553 175.800 -0.092 0.000 1.104 54 F CA 1.101 59.167 58.000 0.110 0.000 1.232 54 F CB -0.895 38.167 39.000 0.104 0.000 0.987 54 F HN 0.250 nan 8.300 nan 0.000 0.475 55 A N -0.533 122.192 122.820 -0.159 0.000 1.873 55 A HA -0.223 4.097 4.320 0.001 0.000 0.215 55 A C 2.233 179.664 177.584 -0.256 0.000 1.186 55 A CA 1.584 53.190 52.037 -0.719 0.000 0.616 55 A CB -0.959 17.644 19.000 -0.661 0.000 0.823 55 A HN 0.452 nan 8.150 nan 0.000 0.442 56 Q N -1.698 117.993 119.800 -0.181 0.000 2.096 56 Q HA -0.254 4.087 4.340 0.001 0.000 0.204 56 Q C 1.949 177.966 176.000 0.028 0.000 0.982 56 Q CA 2.178 57.916 55.803 -0.107 0.000 0.850 56 Q CB -0.327 28.326 28.738 -0.142 0.000 0.901 56 Q HN 0.797 nan 8.270 nan 0.000 0.422 57 Y N 1.126 121.422 120.300 -0.006 0.000 2.128 57 Y HA -0.263 4.287 4.550 0.001 0.000 0.284 57 Y C 1.665 177.590 175.900 0.043 0.000 1.154 57 Y CA 2.372 60.512 58.100 0.066 0.000 1.149 57 Y CB -0.304 38.265 38.460 0.182 0.000 0.976 57 Y HN 0.260 nan 8.280 nan 0.000 0.505 58 N N -0.421 118.401 118.700 0.203 0.000 2.166 58 N HA -0.189 4.552 4.740 0.001 0.000 0.186 58 N C 1.732 177.259 175.510 0.027 0.000 1.019 58 N CA 1.876 55.004 53.050 0.129 0.000 0.856 58 N CB -0.187 38.464 38.487 0.274 0.000 0.993 58 N HN 0.403 nan 8.380 nan 0.000 0.426 59 M N 0.012 119.629 119.600 0.028 0.000 2.200 59 M HA -0.101 4.379 4.480 0.001 0.000 0.265 59 M C 1.376 177.743 176.300 0.113 0.000 1.066 59 M CA 1.050 56.386 55.300 0.059 0.000 1.127 59 M CB -0.065 32.570 32.600 0.058 0.000 1.379 59 M HN 0.154 nan 8.290 nan 0.000 0.420 60 D N 0.133 120.529 120.400 -0.006 0.000 2.144 60 D HA -0.130 4.511 4.640 0.001 0.000 0.200 60 D C 1.785 177.977 176.300 -0.180 0.000 0.978 60 D CA 1.105 55.050 54.000 -0.093 0.000 0.833 60 D CB 0.175 40.895 40.800 -0.134 0.000 0.961 60 D HN 0.341 nan 8.370 nan 0.000 0.470 61 Q N -0.404 119.283 119.800 -0.188 0.000 2.360 61 Q HA 0.003 4.343 4.340 0.001 0.000 0.202 61 Q C -0.028 176.033 176.000 0.101 0.000 0.915 61 Q CA -0.209 55.483 55.803 -0.186 0.000 0.943 61 Q CB 0.400 28.907 28.738 -0.386 0.000 1.064 61 Q HN 0.225 nan 8.270 nan 0.000 0.511 62 F N 0.769 120.701 119.950 -0.031 0.000 3.039 62 F HA -0.203 4.325 4.527 0.001 0.000 0.287 62 F C -0.144 175.695 175.800 0.064 0.000 0.956 62 F CA 0.567 58.588 58.000 0.035 0.000 0.971 62 F CB -2.797 36.258 39.000 0.092 0.000 0.943 62 F HN -0.195 nan 8.300 nan 0.000 0.766 63 T N 3.019 117.683 114.554 0.183 0.000 2.792 63 T HA 0.222 4.572 4.350 0.001 0.000 0.286 63 T C -1.730 173.032 174.700 0.103 0.000 0.970 63 T CA -0.698 61.500 62.100 0.164 0.000 1.187 63 T CB 0.750 69.701 68.868 0.138 0.000 0.915 63 T HN 0.061 nan 8.240 nan 0.000 0.529 64 P HA 0.366 nan 4.420 nan 0.000 0.275 64 P C -0.727 176.558 177.300 -0.025 0.000 1.228 64 P CA -0.403 62.712 63.100 0.025 0.000 0.786 64 P CB 1.050 32.802 31.700 0.086 0.000 0.927 65 V N 2.508 122.335 119.914 -0.145 0.000 2.808 65 V HA 0.362 4.483 4.120 0.001 0.000 0.308 65 V C -0.611 175.359 176.094 -0.206 0.000 1.099 65 V CA -1.035 61.211 62.300 -0.090 0.000 0.920 65 V CB 2.346 34.203 31.823 0.056 0.000 1.014 65 V HN 0.397 nan 8.190 nan 0.000 0.425 66 K N 5.559 125.869 120.400 -0.150 0.000 2.276 66 K HA 0.565 4.886 4.320 0.001 0.000 0.283 66 K C -0.822 175.686 176.600 -0.154 0.000 1.044 66 K CA 0.066 56.260 56.287 -0.155 0.000 0.944 66 K CB 0.715 33.162 32.500 -0.088 0.000 1.012 66 K HN 0.631 nan 8.250 nan 0.000 0.472 67 I N 3.154 123.628 120.570 -0.161 0.000 2.377 67 I HA 0.183 4.353 4.170 0.001 0.000 0.293 67 I C 0.386 176.527 176.117 0.040 0.000 0.987 67 I CA -0.870 60.361 61.300 -0.114 0.000 1.185 67 I CB 1.704 39.574 38.000 -0.217 0.000 1.341 67 I HN 0.629 nan 8.210 nan 0.000 0.455 68 E N 4.384 124.603 120.200 0.031 0.000 2.417 68 E HA 0.123 4.474 4.350 0.001 0.000 0.261 68 E C 1.015 177.587 176.600 -0.048 0.000 1.000 68 E CA 0.942 57.343 56.400 0.002 0.000 0.919 68 E CB 0.460 30.156 29.700 -0.007 0.000 0.955 68 E HN 0.919 nan 8.360 nan 0.000 0.455 69 G N 3.601 112.338 108.800 -0.106 0.000 2.179 69 G HA2 -0.295 3.666 3.960 0.001 0.000 0.260 69 G HA3 -0.295 3.666 3.960 0.001 0.000 0.260 69 G C -0.587 174.098 174.900 -0.359 0.000 0.977 69 G CA 0.367 45.321 45.100 -0.243 0.000 0.641 69 G HN 0.515 nan 8.290 nan 0.000 0.533 70 Y N 1.662 121.932 120.300 -0.049 0.000 2.393 70 Y HA 0.544 5.095 4.550 0.001 0.000 0.341 70 Y C -0.208 175.658 175.900 -0.055 0.000 0.988 70 Y CA -1.127 56.942 58.100 -0.051 0.000 1.078 70 Y CB 1.747 40.165 38.460 -0.070 0.000 1.203 70 Y HN 0.254 nan 8.280 nan 0.000 0.453 71 D N 1.853 122.333 120.400 0.133 0.000 2.629 71 D HA 0.326 4.966 4.640 0.001 0.000 0.250 71 D C -0.987 175.356 176.300 0.072 0.000 1.126 71 D CA -0.463 53.580 54.000 0.072 0.000 0.852 71 D CB 2.794 43.624 40.800 0.050 0.000 1.335 71 D HN 0.371 nan 8.370 nan 0.000 0.518 72 D N 0.539 120.966 120.400 0.046 0.000 2.636 72 D HA 0.199 4.840 4.640 0.001 0.000 0.236 72 D C 0.320 176.560 176.300 -0.099 0.000 1.176 72 D CA -0.375 53.630 54.000 0.008 0.000 1.081 72 D CB 0.990 41.843 40.800 0.089 0.000 1.213 72 D HN 0.341 nan 8.370 nan 0.000 0.633 73 Q N 0.011 119.650 119.800 -0.269 0.000 2.492 73 Q HA 0.389 4.730 4.340 0.001 0.000 0.238 73 Q C -0.524 175.292 176.000 -0.308 0.000 1.045 73 Q CA -0.165 55.383 55.803 -0.426 0.000 0.934 73 Q CB 1.419 29.626 28.738 -0.885 0.000 1.276 73 Q HN 0.128 nan 8.270 nan 0.000 0.521 74 V N 1.428 121.176 119.914 -0.276 0.000 2.914 74 V HA 0.485 4.606 4.120 0.001 0.000 0.314 74 V C -1.250 174.769 176.094 -0.125 0.000 1.084 74 V CA -0.851 61.352 62.300 -0.162 0.000 0.963 74 V CB 1.837 33.590 31.823 -0.116 0.000 1.025 74 V HN 0.575 nan 8.190 nan 0.000 0.432 75 L N 5.421 126.605 121.223 -0.064 0.000 2.307 75 L HA 0.517 4.858 4.340 0.001 0.000 0.282 75 L C -0.445 176.374 176.870 -0.084 0.000 1.051 75 L CA -0.751 54.052 54.840 -0.061 0.000 0.804 75 L CB 1.455 43.469 42.059 -0.074 0.000 1.197 75 L HN 0.414 nan 8.230 nan 0.000 0.431 76 I N 2.834 123.280 120.570 -0.207 0.000 2.294 76 I HA 0.171 4.342 4.170 0.001 0.000 0.295 76 I C 0.686 176.697 176.117 -0.175 0.000 1.098 76 I CA 0.261 61.312 61.300 -0.414 0.000 1.277 76 I CB 0.195 37.720 38.000 -0.792 0.000 1.434 76 I HN 0.687 nan 8.210 nan 0.000 0.498 77 T N 1.768 116.290 114.554 -0.054 0.000 2.883 77 T HA 0.409 4.760 4.350 0.001 0.000 0.284 77 T C 0.945 175.636 174.700 -0.015 0.000 1.041 77 T CA -0.707 61.350 62.100 -0.072 0.000 1.007 77 T CB 1.788 70.517 68.868 -0.231 0.000 1.220 77 T HN 0.604 nan 8.240 nan 0.000 0.552 78 E N -0.487 119.585 120.200 -0.213 0.000 2.427 78 E HA -0.099 4.252 4.350 0.001 0.000 0.196 78 E C 1.054 177.452 176.600 -0.338 0.000 1.028 78 E CA 0.775 57.038 56.400 -0.229 0.000 0.864 78 E CB -0.575 28.964 29.700 -0.269 0.000 0.813 78 E HN 0.871 nan 8.360 nan 0.000 0.514 79 H N -0.090 118.794 119.070 -0.309 0.000 2.551 79 H HA 0.187 4.744 4.556 0.001 0.000 0.266 79 H C 1.885 176.806 175.328 -0.680 0.000 0.964 79 H CA 0.484 56.160 56.048 -0.620 0.000 1.180 79 H CB 0.672 29.806 29.762 -1.046 0.000 1.408 79 H HN 0.311 nan 8.280 nan 0.000 0.563 80 G N -0.383 108.278 108.800 -0.232 0.000 3.020 80 G HA2 -0.098 3.862 3.960 0.001 0.000 0.217 80 G HA3 -0.098 3.862 3.960 0.001 0.000 0.217 80 G C -0.014 174.825 174.900 -0.101 0.000 1.144 80 G CA -0.256 44.910 45.100 0.109 0.000 0.760 80 G HN 0.176 nan 8.290 nan 0.000 0.548 81 D N 0.679 120.918 120.400 -0.268 0.000 2.417 81 D HA 0.166 4.806 4.640 0.001 0.000 0.250 81 D C 0.934 176.965 176.300 -0.447 0.000 1.166 81 D CA 0.038 53.626 54.000 -0.686 0.000 0.881 81 D CB 0.825 41.402 40.800 -0.372 0.000 1.164 81 D HN 0.062 nan 8.370 nan 0.000 0.467 82 L N 3.222 124.138 121.223 -0.511 0.000 3.014 82 L HA 0.367 4.707 4.340 0.001 0.000 0.263 82 L C 1.405 178.144 176.870 -0.217 0.000 1.207 82 L CA -0.187 54.483 54.840 -0.284 0.000 1.017 82 L CB -0.184 41.730 42.059 -0.242 0.000 1.360 82 L HN 0.686 nan 8.230 nan 0.000 0.560 83 G N 1.023 109.685 108.800 -0.230 0.000 2.601 83 G HA2 -0.357 3.603 3.960 0.001 0.000 0.252 83 G HA3 -0.357 3.603 3.960 0.001 0.000 0.252 83 G C 0.516 175.338 174.900 -0.131 0.000 1.294 83 G CA -0.041 44.976 45.100 -0.138 0.000 0.912 83 G HN 0.408 nan 8.290 nan 0.000 0.574 84 N N -1.022 117.642 118.700 -0.061 0.000 3.721 84 N HA -0.279 4.461 4.740 0.001 0.000 0.208 84 N C 1.634 177.146 175.510 0.002 0.000 0.203 84 N CA 4.005 57.036 53.050 -0.030 0.000 2.712 84 N CB -1.415 37.045 38.487 -0.045 0.000 1.282 84 N HN 2.718 nan 8.380 nan 0.000 0.366 85 G N 0.476 109.264 108.800 -0.021 0.000 3.977 85 G HA2 0.146 4.106 3.960 0.001 0.000 0.224 85 G HA3 0.146 4.106 3.960 0.001 0.000 0.224 85 G C -0.548 174.382 174.900 0.050 0.000 0.978 85 G CA -0.242 44.904 45.100 0.077 0.000 1.222 85 G HN 0.456 nan 8.290 nan 0.000 0.696 86 R N -0.332 120.076 120.500 -0.154 0.000 2.670 86 R HA 0.789 5.130 4.340 0.001 0.000 0.289 86 R C -1.312 174.660 176.300 -0.545 0.000 0.965 86 R CA -0.670 55.297 56.100 -0.221 0.000 0.899 86 R CB 1.738 31.935 30.300 -0.171 0.000 1.173 86 R HN 0.070 nan 8.270 nan 0.000 0.456 87 F N 1.352 120.905 119.950 -0.661 0.000 2.563 87 F HA 0.382 4.910 4.527 0.001 0.000 0.316 87 F C -0.400 174.983 175.800 -0.696 0.000 1.076 87 F CA -1.202 56.383 58.000 -0.692 0.000 0.921 87 F CB 1.710 40.250 39.000 -0.767 0.000 1.209 87 F HN 0.222 nan 8.300 nan 0.000 0.462 88 L N 2.608 123.796 121.223 -0.058 0.000 2.312 88 L HA 0.461 4.802 4.340 0.001 0.000 0.281 88 L C -0.592 176.411 176.870 0.222 0.000 1.070 88 L CA -0.064 54.820 54.840 0.072 0.000 0.805 88 L CB 0.950 43.079 42.059 0.115 0.000 1.174 88 L HN 0.516 nan 8.230 nan 0.000 0.434 89 D N 6.509 127.031 120.400 0.204 0.000 2.477 89 D HA 0.328 4.969 4.640 0.001 0.000 0.239 89 D C -1.966 174.333 176.300 -0.001 0.000 1.102 89 D CA -2.008 52.059 54.000 0.111 0.000 0.901 89 D CB 1.544 42.383 40.800 0.065 0.000 1.026 89 D HN 0.411 nan 8.370 nan 0.000 0.515 90 P HA -0.137 nan 4.420 nan 0.000 0.222 90 P C 1.418 178.686 177.300 -0.053 0.000 1.147 90 P CA 0.505 63.576 63.100 -0.048 0.000 0.790 90 P CB 0.556 32.188 31.700 -0.113 0.000 0.780 91 R N 0.433 120.886 120.500 -0.079 0.000 2.066 91 R HA -0.030 4.311 4.340 0.001 0.000 0.232 91 R C 1.731 178.001 176.300 -0.050 0.000 1.131 91 R CA 1.350 57.416 56.100 -0.057 0.000 0.955 91 R CB -0.328 29.936 30.300 -0.060 0.000 0.851 91 R HN 0.107 nan 8.270 nan 0.000 0.432 92 N N 0.936 119.579 118.700 -0.096 0.000 2.398 92 N HA -0.022 4.719 4.740 0.001 0.000 0.188 92 N C -0.445 175.025 175.510 -0.067 0.000 1.122 92 N CA 0.338 53.317 53.050 -0.117 0.000 0.866 92 N CB 0.444 38.709 38.487 -0.370 0.000 0.970 92 N HN 0.125 nan 8.380 nan 0.000 0.462 93 K N 0.723 121.101 120.400 -0.038 0.000 3.148 93 K HA -0.169 4.151 4.320 0.001 0.000 0.267 93 K C -0.402 176.201 176.600 0.006 0.000 0.996 93 K CA 0.440 56.726 56.287 -0.001 0.000 0.737 93 K CB -1.865 30.644 32.500 0.015 0.000 1.308 93 K HN 0.488 nan 8.250 nan 0.000 0.470 94 I N -4.434 116.135 120.570 -0.003 0.000 2.934 94 I HA 0.633 4.804 4.170 0.001 0.000 0.306 94 I C -0.130 176.048 176.117 0.101 0.000 1.110 94 I CA -0.928 60.392 61.300 0.034 0.000 1.019 94 I CB 2.430 40.421 38.000 -0.016 0.000 1.227 94 I HN -0.014 nan 8.210 nan 0.000 0.434 95 S N 3.122 118.886 115.700 0.107 0.000 2.638 95 S HA 0.894 5.365 4.470 0.001 0.000 0.298 95 S C -0.861 173.861 174.600 0.203 0.000 1.111 95 S CA -0.464 57.780 58.200 0.073 0.000 1.027 95 S CB 1.000 64.207 63.200 0.012 0.000 1.064 95 S HN 0.690 nan 8.310 nan 0.000 0.525 96 F N 0.437 120.431 119.950 0.074 0.000 2.678 96 F HA 0.610 5.137 4.527 0.001 0.000 0.308 96 F C -0.924 174.964 175.800 0.147 0.000 1.118 96 F CA -1.164 56.894 58.000 0.096 0.000 0.959 96 F CB 1.036 40.090 39.000 0.089 0.000 1.305 96 F HN 0.483 nan 8.300 nan 0.000 0.443 97 K N 1.557 122.141 120.400 0.306 0.000 2.098 97 K HA 0.583 4.904 4.320 0.001 0.000 0.261 97 K C -2.096 174.750 176.600 0.410 0.000 0.987 97 K CA -0.616 55.810 56.287 0.232 0.000 0.916 97 K CB 1.349 33.932 32.500 0.140 0.000 1.039 97 K HN 0.728 nan 8.250 nan 0.000 0.455 98 F N 2.123 122.132 119.950 0.099 0.000 2.557 98 F HA 0.193 4.721 4.527 0.001 0.000 0.316 98 F C -0.909 174.794 175.800 -0.161 0.000 1.141 98 F CA -1.044 56.956 58.000 0.001 0.000 0.922 98 F CB 1.536 40.498 39.000 -0.065 0.000 1.194 98 F HN 0.416 nan 8.300 nan 0.000 0.443 99 D N 4.323 124.308 120.400 -0.692 0.000 2.359 99 D HA 0.156 4.796 4.640 0.001 0.000 0.230 99 D C 0.987 176.805 176.300 -0.803 0.000 1.118 99 D CA 0.122 53.786 54.000 -0.561 0.000 0.844 99 D CB 0.531 41.109 40.800 -0.370 0.000 1.059 99 D HN 0.603 nan 8.370 nan 0.000 0.493 100 H N 3.111 121.995 119.070 -0.310 0.000 2.491 100 H HA -0.038 4.519 4.556 0.001 0.000 0.290 100 H C 1.531 176.676 175.328 -0.305 0.000 1.050 100 H CA 0.620 56.569 56.048 -0.164 0.000 1.309 100 H CB 0.660 30.481 29.762 0.098 0.000 1.392 100 H HN 0.384 nan 8.280 nan 0.000 0.554 101 L N 0.381 121.431 121.223 -0.289 0.000 2.162 101 L HA -0.031 4.309 4.340 0.001 0.000 0.205 101 L C 2.043 178.735 176.870 -0.297 0.000 1.086 101 L CA 1.106 55.720 54.840 -0.375 0.000 0.778 101 L CB 0.156 41.906 42.059 -0.515 0.000 0.928 101 L HN 0.180 nan 8.230 nan 0.000 0.446 102 R N -1.016 119.304 120.500 -0.300 0.000 2.577 102 R HA 0.196 4.537 4.340 0.001 0.000 0.344 102 R C -0.365 175.777 176.300 -0.263 0.000 1.037 102 R CA -0.350 55.611 56.100 -0.231 0.000 1.102 102 R CB 0.162 30.353 30.300 -0.181 0.000 1.313 102 R HN -0.050 nan 8.270 nan 0.000 0.561 103 K N 1.431 121.597 120.400 -0.390 0.000 3.071 103 K HA -0.174 4.147 4.320 0.001 0.000 0.262 103 K C -0.960 175.425 176.600 -0.358 0.000 0.977 103 K CA 1.060 57.124 56.287 -0.371 0.000 0.721 103 K CB -1.494 30.972 32.500 -0.056 0.000 1.293 103 K HN 0.588 nan 8.250 nan 0.000 0.475 104 E N -0.037 119.828 120.200 -0.558 0.000 2.158 104 E HA 0.477 4.828 4.350 0.001 0.000 0.271 104 E C -0.508 175.977 176.600 -0.192 0.000 0.911 104 E CA -0.471 55.761 56.400 -0.280 0.000 0.767 104 E CB 1.689 31.265 29.700 -0.206 0.000 1.120 104 E HN 0.330 nan 8.360 nan 0.000 0.405 105 A N 2.673 125.498 122.820 0.008 0.000 2.322 105 A HA 0.389 4.710 4.320 0.001 0.000 0.327 105 A C -0.021 177.619 177.584 0.093 0.000 1.394 105 A CA -0.574 51.554 52.037 0.151 0.000 0.921 105 A CB 0.200 19.201 19.000 0.003 0.000 1.153 105 A HN 0.515 nan 8.150 nan 0.000 0.523 106 S N 1.435 117.220 115.700 0.141 0.000 2.638 106 S HA 0.677 5.148 4.470 0.001 0.000 0.298 106 S C -0.302 174.396 174.600 0.164 0.000 1.111 106 S CA -0.171 58.093 58.200 0.106 0.000 1.027 106 S CB 1.427 64.661 63.200 0.058 0.000 1.064 106 S HN 0.856 nan 8.310 nan 0.000 0.525 107 D N 0.722 121.197 120.400 0.126 0.000 2.823 107 D HA -0.070 4.570 4.640 0.001 0.000 0.248 107 D C -2.713 173.689 176.300 0.169 0.000 1.076 107 D CA -0.120 53.957 54.000 0.128 0.000 0.760 107 D CB -0.893 39.975 40.800 0.113 0.000 1.065 107 D HN 0.476 nan 8.370 nan 0.000 0.432 108 P HA 0.191 nan 4.420 nan 0.000 0.262 108 P C -0.462 176.935 177.300 0.162 0.000 1.199 108 P CA 0.417 63.639 63.100 0.203 0.000 0.763 108 P CB 0.807 32.658 31.700 0.252 0.000 0.790 109 Q N 5.066 124.956 119.800 0.150 0.000 2.337 109 Q HA 0.400 4.741 4.340 0.001 0.000 0.264 109 Q C -2.626 173.429 176.000 0.090 0.000 1.007 109 Q CA -2.321 53.546 55.803 0.106 0.000 0.727 109 Q CB 1.333 30.122 28.738 0.085 0.000 1.256 109 Q HN 0.241 nan 8.270 nan 0.000 0.467 110 P HA -0.064 nan 4.420 nan 0.000 0.261 110 P C -0.952 176.378 177.300 0.050 0.000 1.165 110 P CA 0.445 63.586 63.100 0.068 0.000 0.759 110 P CB 0.574 32.312 31.700 0.064 0.000 0.772 111 E N 1.903 122.129 120.200 0.042 0.000 2.317 111 E HA 0.341 4.691 4.350 0.001 0.000 0.270 111 E C -1.569 175.049 176.600 0.029 0.000 0.885 111 E CA -0.710 55.710 56.400 0.032 0.000 0.760 111 E CB 1.094 30.813 29.700 0.031 0.000 1.227 111 E HN 0.142 nan 8.360 nan 0.000 0.434 112 D N 1.969 122.384 120.400 0.025 0.000 2.317 112 D HA 0.261 4.901 4.640 0.001 0.000 0.234 112 D C -0.956 175.359 176.300 0.027 0.000 1.112 112 D CA -0.257 53.758 54.000 0.025 0.000 0.840 112 D CB 0.824 41.637 40.800 0.022 0.000 1.078 112 D HN 0.413 nan 8.370 nan 0.000 0.486 113 T N 0.836 115.408 114.554 0.031 0.000 2.856 113 T HA 0.293 4.643 4.350 0.001 0.000 0.292 113 T C 0.369 175.090 174.700 0.036 0.000 0.980 113 T CA -1.034 61.088 62.100 0.037 0.000 1.091 113 T CB 0.802 69.695 68.868 0.041 0.000 0.936 113 T HN 0.433 nan 8.240 nan 0.000 0.503 114 E N 2.138 122.360 120.200 0.037 0.000 2.168 114 E HA 0.106 4.456 4.350 0.001 0.000 0.254 114 E C 0.345 176.971 176.600 0.043 0.000 1.228 114 E CA -0.318 56.104 56.400 0.035 0.000 0.956 114 E CB -0.112 29.607 29.700 0.032 0.000 1.031 114 E HN 0.475 nan 8.360 nan 0.000 0.441 115 S N 2.848 118.573 115.700 0.041 0.000 2.641 115 S HA -0.126 4.345 4.470 0.001 0.000 0.239 115 S C 1.647 176.281 174.600 0.057 0.000 0.972 115 S CA 0.508 58.737 58.200 0.047 0.000 0.954 115 S CB -0.161 63.062 63.200 0.039 0.000 0.767 115 S HN 0.713 nan 8.310 nan 0.000 0.539 116 A N 1.307 124.158 122.820 0.053 0.000 1.883 116 A HA -0.015 4.305 4.320 0.001 0.000 0.217 116 A C 1.855 179.487 177.584 0.081 0.000 1.186 116 A CA 1.202 53.272 52.037 0.054 0.000 0.624 116 A CB -0.297 18.724 19.000 0.034 0.000 0.822 116 A HN 0.538 nan 8.150 nan 0.000 0.444 117 L N -1.597 119.679 121.223 0.087 0.000 2.638 117 L HA 0.069 4.410 4.340 0.001 0.000 0.232 117 L C 2.155 179.129 176.870 0.174 0.000 1.099 117 L CA 0.278 55.198 54.840 0.133 0.000 0.883 117 L CB -0.089 42.022 42.059 0.085 0.000 1.136 117 L HN 0.457 nan 8.230 nan 0.000 0.492 118 K N 0.792 121.263 120.400 0.118 0.000 2.117 118 K HA -0.349 3.971 4.320 0.001 0.000 0.215 118 K C 1.894 178.555 176.600 0.101 0.000 1.053 118 K CA 2.175 58.518 56.287 0.094 0.000 0.935 118 K CB -0.061 32.478 32.500 0.064 0.000 0.719 118 K HN 0.369 nan 8.250 nan 0.000 0.460 119 Q N -1.032 118.834 119.800 0.110 0.000 2.079 119 Q HA -0.167 4.174 4.340 0.001 0.000 0.200 119 Q C 1.978 178.001 176.000 0.039 0.000 0.974 119 Q CA 1.777 57.609 55.803 0.049 0.000 0.840 119 Q CB -0.151 28.595 28.738 0.012 0.000 0.898 119 Q HN 0.466 nan 8.270 nan 0.000 0.430 120 W N 0.690 121.980 121.300 -0.016 0.000 2.358 120 W HA -0.110 4.551 4.660 0.001 0.000 0.303 120 W C 2.530 179.040 176.519 -0.015 0.000 1.208 120 W CA 1.024 58.352 57.345 -0.029 0.000 1.274 120 W CB -0.216 29.238 29.460 -0.010 0.000 1.138 120 W HN 0.127 nan 8.180 nan 0.000 0.515 121 R N 0.558 121.211 120.500 0.255 0.000 2.083 121 R HA -0.182 4.158 4.340 0.001 0.000 0.237 121 R C 1.536 177.889 176.300 0.088 0.000 1.137 121 R CA 2.135 58.331 56.100 0.160 0.000 0.951 121 R CB -0.658 29.717 30.300 0.125 0.000 0.851 121 R HN 0.111 nan 8.270 nan 0.000 0.434 122 D N -0.001 120.433 120.400 0.056 0.000 2.144 122 D HA -0.120 4.521 4.640 0.001 0.000 0.199 122 D C 1.623 177.921 176.300 -0.004 0.000 0.984 122 D CA 1.437 55.447 54.000 0.018 0.000 0.834 122 D CB -0.197 40.605 40.800 0.004 0.000 0.955 122 D HN 0.335 nan 8.370 nan 0.000 0.465 123 A N -0.039 122.763 122.820 -0.031 0.000 2.014 123 A HA -0.104 4.217 4.320 0.001 0.000 0.218 123 A C 2.400 179.954 177.584 -0.049 0.000 1.163 123 A CA 0.807 52.798 52.037 -0.078 0.000 0.652 123 A CB -0.557 18.336 19.000 -0.178 0.000 0.808 123 A HN 0.308 nan 8.150 nan 0.000 0.449 124 C N -1.269 118.036 119.300 0.008 0.000 2.631 124 C HA -0.011 4.449 4.460 0.001 0.000 0.283 124 C C 2.418 177.439 174.990 0.052 0.000 1.295 124 C CA 0.970 60.014 59.018 0.043 0.000 1.697 124 C CB -1.010 26.805 27.740 0.124 0.000 2.128 124 C HN 0.733 nan 8.230 nan 0.000 0.503 125 D N 0.660 121.094 120.400 0.056 0.000 2.244 125 D HA -0.177 4.464 4.640 0.001 0.000 0.197 125 D C 2.219 178.541 176.300 0.037 0.000 1.006 125 D CA 1.885 55.910 54.000 0.042 0.000 0.888 125 D CB -0.134 40.676 40.800 0.018 0.000 0.912 125 D HN 0.427 nan 8.370 nan 0.000 0.452 126 S N -1.482 114.231 115.700 0.023 0.000 2.348 126 S HA 0.025 4.496 4.470 0.001 0.000 0.219 126 S C 1.984 176.601 174.600 0.028 0.000 1.033 126 S CA 1.254 59.464 58.200 0.017 0.000 0.974 126 S CB -0.371 62.826 63.200 -0.006 0.000 0.868 126 S HN 0.356 nan 8.310 nan 0.000 0.459 127 A N 0.717 123.550 122.820 0.021 0.000 2.016 127 A HA 0.176 4.496 4.320 0.001 0.000 0.217 127 A C 2.054 179.688 177.584 0.084 0.000 1.162 127 A CA 1.029 53.084 52.037 0.030 0.000 0.662 127 A CB -0.565 18.427 19.000 -0.013 0.000 0.812 127 A HN 0.539 nan 8.150 nan 0.000 0.450 128 L N -0.562 120.719 121.223 0.097 0.000 2.131 128 L HA 0.013 4.354 4.340 0.001 0.000 0.206 128 L C 2.381 179.369 176.870 0.197 0.000 1.087 128 L CA 1.413 56.355 54.840 0.171 0.000 0.767 128 L CB -0.404 41.745 42.059 0.150 0.000 0.917 128 L HN 0.305 nan 8.230 nan 0.000 0.441 129 R N -0.568 120.006 120.500 0.123 0.000 2.113 129 R HA -0.236 4.105 4.340 0.001 0.000 0.244 129 R C 2.188 178.548 176.300 0.100 0.000 1.142 129 R CA 1.689 57.848 56.100 0.098 0.000 0.953 129 R CB -0.607 29.733 30.300 0.065 0.000 0.860 129 R HN 0.553 nan 8.270 nan 0.000 0.438 130 A N -0.221 122.662 122.820 0.105 0.000 1.930 130 A HA -0.204 4.116 4.320 0.001 0.000 0.217 130 A C 1.941 179.611 177.584 0.143 0.000 1.175 130 A CA 1.205 53.298 52.037 0.094 0.000 0.627 130 A CB -0.647 18.401 19.000 0.079 0.000 0.815 130 A HN 0.534 nan 8.150 nan 0.000 0.443 131 Y N 0.501 120.853 120.300 0.086 0.000 2.163 131 Y HA -0.135 4.416 4.550 0.001 0.000 0.288 131 Y C 2.269 178.304 175.900 0.225 0.000 1.136 131 Y CA 1.797 59.992 58.100 0.159 0.000 1.147 131 Y CB -0.522 38.014 38.460 0.126 0.000 0.987 131 Y HN 0.037 nan 8.280 nan 0.000 0.509 132 V N 0.885 120.848 119.914 0.081 0.000 2.287 132 V HA -0.351 3.770 4.120 0.001 0.000 0.248 132 V C 2.397 178.491 176.094 -0.000 0.000 1.053 132 V CA 2.462 64.792 62.300 0.049 0.000 1.027 132 V CB -0.741 31.116 31.823 0.057 0.000 0.646 132 V HN 0.275 nan 8.190 nan 0.000 0.447 133 K N -0.078 120.313 120.400 -0.015 0.000 2.113 133 K HA -0.220 4.101 4.320 0.001 0.000 0.208 133 K C 1.694 178.221 176.600 -0.122 0.000 1.047 133 K CA 1.877 58.131 56.287 -0.055 0.000 0.928 133 K CB -0.340 32.144 32.500 -0.026 0.000 0.716 133 K HN 0.470 nan 8.250 nan 0.000 0.446 134 D N -1.579 118.722 120.400 -0.164 0.000 2.249 134 D HA -0.030 4.611 4.640 0.001 0.000 0.205 134 D C 1.106 177.033 176.300 -0.621 0.000 0.962 134 D CA 0.990 54.782 54.000 -0.347 0.000 0.860 134 D CB 0.275 40.878 40.800 -0.328 0.000 0.955 134 D HN 0.359 nan 8.370 nan 0.000 0.505 135 H N -2.304 116.532 119.070 -0.390 0.000 3.440 135 H HA 0.133 4.690 4.556 0.001 0.000 0.259 135 H C -0.330 174.537 175.328 -0.768 0.000 1.120 135 H CA 0.039 55.726 56.048 -0.600 0.000 1.191 135 H CB 0.889 30.142 29.762 -0.848 0.000 1.537 135 H HN 0.095 nan 8.280 nan 0.000 0.547 136 Y N 1.442 121.580 120.300 -0.270 0.000 2.447 136 Y HA 0.250 4.801 4.550 0.001 0.000 0.325 136 Y C -1.708 174.042 175.900 -0.251 0.000 0.976 136 Y CA -2.241 55.693 58.100 -0.276 0.000 1.280 136 Y CB 1.476 39.760 38.460 -0.293 0.000 1.104 136 Y HN -0.042 nan 8.280 nan 0.000 0.486 137 P HA -0.222 nan 4.420 nan 0.000 0.215 137 P C 0.499 177.696 177.300 -0.172 0.000 1.163 137 P CA 1.639 64.661 63.100 -0.130 0.000 0.894 137 P CB 0.343 31.981 31.700 -0.104 0.000 0.791 138 N N -0.594 117.976 118.700 -0.217 0.000 2.806 138 N HA 0.266 5.007 4.740 0.001 0.000 0.315 138 N C -0.413 174.726 175.510 -0.620 0.000 1.738 138 N CA -0.303 52.511 53.050 -0.394 0.000 0.993 138 N CB -0.379 37.895 38.487 -0.356 0.000 1.324 138 N HN -0.085 nan 8.380 nan 0.000 0.493 139 G N 0.213 108.696 108.800 -0.529 0.000 2.400 139 G HA2 0.548 4.509 3.960 0.001 0.000 0.301 139 G HA3 0.548 4.509 3.960 0.001 0.000 0.301 139 G C -0.990 173.464 174.900 -0.743 0.000 1.154 139 G CA -0.172 44.626 45.100 -0.504 0.000 0.852 139 G HN 0.197 nan 8.290 nan 0.000 0.511 140 F N -0.086 119.825 119.950 -0.066 0.000 2.576 140 F HA 0.623 5.151 4.527 0.001 0.000 0.313 140 F C 0.477 176.264 175.800 -0.022 0.000 1.078 140 F CA -1.285 56.695 58.000 -0.033 0.000 0.921 140 F CB 2.018 41.009 39.000 -0.014 0.000 1.232 140 F HN 0.745 nan 8.300 nan 0.000 0.459 141 C N -0.581 118.833 119.300 0.191 0.000 2.994 141 C HA 0.958 5.418 4.460 0.001 0.000 0.305 141 C C -0.916 174.102 174.990 0.046 0.000 1.251 141 C CA -0.576 58.510 59.018 0.112 0.000 1.478 141 C CB 1.436 29.241 27.740 0.108 0.000 1.922 141 C HN 0.870 nan 8.230 nan 0.000 0.472 142 T N 1.978 116.525 114.554 -0.012 0.000 2.928 142 T HA 0.606 4.956 4.350 0.001 0.000 0.296 142 T C -0.850 173.731 174.700 -0.198 0.000 1.000 142 T CA -0.330 61.675 62.100 -0.159 0.000 0.989 142 T CB 1.608 70.328 68.868 -0.247 0.000 1.005 142 T HN 0.805 nan 8.240 nan 0.000 0.442 143 V N 4.197 123.976 119.914 -0.225 0.000 2.384 143 V HA 0.497 4.617 4.120 0.001 0.000 0.287 143 V C -1.079 174.892 176.094 -0.205 0.000 1.020 143 V CA -0.894 61.346 62.300 -0.099 0.000 0.850 143 V CB 0.601 32.446 31.823 0.037 0.000 0.987 143 V HN 0.802 nan 8.190 nan 0.000 0.436 144 Y N 1.818 122.155 120.300 0.062 0.000 2.419 144 Y HA 0.752 5.302 4.550 0.001 0.000 0.328 144 Y C 0.831 176.761 175.900 0.049 0.000 1.162 144 Y CA -0.667 57.459 58.100 0.043 0.000 1.174 144 Y CB 2.033 40.500 38.460 0.012 0.000 1.228 144 Y HN 0.677 nan 8.280 nan 0.000 0.473 145 G N 2.166 111.090 108.800 0.207 0.000 2.782 145 G HA2 0.615 4.575 3.960 0.001 0.000 0.289 145 G HA3 0.615 4.575 3.960 0.001 0.000 0.289 145 G C -1.540 173.421 174.900 0.102 0.000 1.463 145 G CA -0.932 44.250 45.100 0.137 0.000 1.019 145 G HN 0.621 nan 8.290 nan 0.000 0.536 146 K N -0.198 120.241 120.400 0.064 0.000 2.536 146 K HA 0.752 5.073 4.320 0.001 0.000 0.269 146 K C -0.807 175.797 176.600 0.008 0.000 0.965 146 K CA -0.946 55.362 56.287 0.035 0.000 0.860 146 K CB 1.928 34.445 32.500 0.028 0.000 1.423 146 K HN 0.266 nan 8.250 nan 0.000 0.438 147 S N 1.738 117.439 115.700 0.003 0.000 2.489 147 S HA 0.435 4.906 4.470 0.001 0.000 0.277 147 S C -0.392 174.202 174.600 -0.010 0.000 1.230 147 S CA -0.726 57.470 58.200 -0.007 0.000 1.053 147 S CB -0.177 63.019 63.200 -0.006 0.000 0.955 147 S HN 0.519 nan 8.310 nan 0.000 0.488 148 I N 4.045 124.607 120.570 -0.014 0.000 2.410 148 I HA 0.277 4.447 4.170 0.001 0.000 0.286 148 I C -0.768 175.341 176.117 -0.013 0.000 1.009 148 I CA -0.534 60.758 61.300 -0.013 0.000 1.111 148 I CB 1.498 39.488 38.000 -0.017 0.000 1.262 148 I HN 0.635 nan 8.210 nan 0.000 0.443 149 D N 5.426 125.820 120.400 -0.011 0.000 2.697 149 D HA -0.185 4.455 4.640 0.001 0.000 0.238 149 D C 1.144 177.437 176.300 -0.011 0.000 1.152 149 D CA 1.646 55.640 54.000 -0.010 0.000 0.666 149 D CB -1.133 39.660 40.800 -0.011 0.000 1.037 149 D HN 1.088 nan 8.370 nan 0.000 0.423 150 G N -0.665 108.129 108.800 -0.011 0.000 2.196 150 G HA2 -0.394 3.566 3.960 0.001 0.000 0.268 150 G HA3 -0.394 3.566 3.960 0.001 0.000 0.268 150 G C 0.231 175.122 174.900 -0.016 0.000 0.975 150 G CA 0.767 45.860 45.100 -0.011 0.000 0.648 150 G HN 0.559 nan 8.290 nan 0.000 0.538 151 Q N 0.134 119.922 119.800 -0.019 0.000 2.293 151 Q HA 0.441 4.781 4.340 0.001 0.000 0.261 151 Q C -0.280 175.699 176.000 -0.034 0.000 0.960 151 Q CA -0.768 55.019 55.803 -0.027 0.000 0.882 151 Q CB 1.101 29.825 28.738 -0.024 0.000 1.275 151 Q HN 0.231 nan 8.270 nan 0.000 0.445 152 Q N 2.063 121.830 119.800 -0.054 0.000 2.281 152 Q HA 0.171 4.512 4.340 0.001 0.000 0.267 152 Q C -0.589 175.376 176.000 -0.058 0.000 1.053 152 Q CA 0.417 56.178 55.803 -0.069 0.000 0.905 152 Q CB 0.745 29.406 28.738 -0.128 0.000 1.195 152 Q HN 0.503 nan 8.270 nan 0.000 0.398 153 T N 3.169 117.709 114.554 -0.024 0.000 2.855 153 T HA 0.620 4.971 4.350 0.001 0.000 0.281 153 T C 0.340 175.073 174.700 0.055 0.000 1.007 153 T CA -0.513 61.592 62.100 0.008 0.000 1.009 153 T CB 1.148 70.008 68.868 -0.014 0.000 0.983 153 T HN 0.367 nan 8.240 nan 0.000 0.455 154 I N 3.402 124.057 120.570 0.141 0.000 2.389 154 I HA 0.422 4.593 4.170 0.001 0.000 0.288 154 I C -0.639 175.635 176.117 0.263 0.000 0.999 154 I CA -0.782 60.655 61.300 0.228 0.000 1.129 154 I CB 1.317 39.509 38.000 0.320 0.000 1.288 154 I HN 0.490 nan 8.210 nan 0.000 0.444 155 I N 6.411 127.094 120.570 0.189 0.000 2.359 155 I HA 0.438 4.609 4.170 0.001 0.000 0.284 155 I C 0.279 176.554 176.117 0.264 0.000 1.018 155 I CA -0.425 60.958 61.300 0.138 0.000 1.173 155 I CB 1.504 39.420 38.000 -0.140 0.000 1.326 155 I HN 0.524 nan 8.210 nan 0.000 0.462 156 A N 6.071 129.086 122.820 0.325 0.000 2.260 156 A HA 0.638 4.959 4.320 0.001 0.000 0.308 156 A C -0.538 177.262 177.584 0.361 0.000 1.254 156 A CA -0.324 51.913 52.037 0.332 0.000 0.874 156 A CB 0.449 19.682 19.000 0.387 0.000 1.153 156 A HN 0.796 nan 8.150 nan 0.000 0.527 157 C N 3.343 122.807 119.300 0.274 0.000 2.345 157 C HA 0.656 5.117 4.460 0.001 0.000 0.323 157 C C 0.051 175.202 174.990 0.269 0.000 1.276 157 C CA -0.504 58.678 59.018 0.273 0.000 1.543 157 C CB -0.338 27.357 27.740 -0.074 0.000 2.211 157 C HN 0.720 nan 8.230 nan 0.000 0.493 158 I N 2.907 123.719 120.570 0.403 0.000 2.474 158 I HA 0.516 4.687 4.170 0.001 0.000 0.294 158 I C -0.149 176.184 176.117 0.361 0.000 1.005 158 I CA -0.157 61.300 61.300 0.260 0.000 1.113 158 I CB 1.547 39.635 38.000 0.146 0.000 1.289 158 I HN 0.578 nan 8.210 nan 0.000 0.436 159 E N 4.212 124.549 120.200 0.227 0.000 2.272 159 E HA 0.526 4.877 4.350 0.001 0.000 0.269 159 E C -1.841 174.820 176.600 0.103 0.000 0.877 159 E CA -0.320 56.258 56.400 0.295 0.000 0.755 159 E CB 2.497 32.432 29.700 0.392 0.000 1.192 159 E HN 0.536 nan 8.360 nan 0.000 0.422 160 S N 3.849 119.649 115.700 0.167 0.000 2.575 160 S HA 0.480 4.950 4.470 0.001 0.000 0.278 160 S C -1.315 173.363 174.600 0.130 0.000 1.139 160 S CA -0.673 57.550 58.200 0.039 0.000 0.954 160 S CB 0.577 63.839 63.200 0.104 0.000 1.054 160 S HN 0.602 nan 8.310 nan 0.000 0.483 161 H N 2.370 121.420 119.070 -0.034 0.000 2.928 161 H HA 0.619 5.175 4.556 0.001 0.000 0.371 161 H C -1.675 173.506 175.328 -0.245 0.000 1.186 161 H CA -1.025 54.922 56.048 -0.168 0.000 1.134 161 H CB 1.461 30.936 29.762 -0.477 0.000 1.824 161 H HN 0.421 nan 8.280 nan 0.000 0.554 162 Q N 2.305 122.132 119.800 0.045 0.000 2.303 162 Q HA 0.268 4.609 4.340 0.001 0.000 0.267 162 Q C -1.551 174.514 176.000 0.109 0.000 1.011 162 Q CA -0.551 55.310 55.803 0.097 0.000 0.740 162 Q CB 1.855 30.784 28.738 0.318 0.000 1.250 162 Q HN 0.397 nan 8.270 nan 0.000 0.458 163 F N 1.973 121.991 119.950 0.113 0.000 2.404 163 F HA 0.371 4.899 4.527 0.001 0.000 0.354 163 F C 0.734 176.350 175.800 -0.306 0.000 1.122 163 F CA -0.723 57.232 58.000 -0.075 0.000 1.080 163 F CB 1.282 40.273 39.000 -0.015 0.000 1.131 163 F HN 0.236 nan 8.300 nan 0.000 0.471 164 Q N 4.989 124.545 119.800 -0.408 0.000 3.300 164 Q HA 0.216 4.557 4.340 0.001 0.000 0.271 164 Q C -2.211 173.458 176.000 -0.552 0.000 0.926 164 Q CA -1.472 53.956 55.803 -0.625 0.000 0.788 164 Q CB 1.758 29.786 28.738 -1.182 0.000 1.385 164 Q HN 0.308 nan 8.270 nan 0.000 0.424 165 P HA -0.122 nan 4.420 nan 0.000 0.218 165 P C 1.017 178.009 177.300 -0.513 0.000 1.149 165 P CA 1.025 63.964 63.100 -0.269 0.000 0.817 165 P CB 0.371 31.998 31.700 -0.122 0.000 0.785 166 K N -0.549 119.571 120.400 -0.467 0.000 2.209 166 K HA -0.093 4.227 4.320 0.001 0.000 0.204 166 K C 1.054 177.179 176.600 -0.793 0.000 1.048 166 K CA 1.296 57.253 56.287 -0.549 0.000 0.940 166 K CB -0.466 31.849 32.500 -0.307 0.000 0.729 166 K HN 0.261 nan 8.250 nan 0.000 0.451 167 N N -0.487 117.804 118.700 -0.681 0.000 2.203 167 N HA 0.099 4.840 4.740 0.001 0.000 0.207 167 N C -0.925 174.352 175.510 -0.388 0.000 1.130 167 N CA -0.200 52.582 53.050 -0.447 0.000 0.861 167 N CB 0.416 38.823 38.487 -0.134 0.000 1.005 167 N HN -0.031 nan 8.380 nan 0.000 0.507 168 F N -0.044 119.573 119.950 -0.555 0.000 3.080 168 F HA -0.216 4.311 4.527 0.001 0.000 0.292 168 F C -0.511 174.624 175.800 -1.108 0.000 0.891 168 F CA 0.220 57.511 58.000 -1.181 0.000 1.086 168 F CB -2.144 36.218 39.000 -1.063 0.000 1.095 168 F HN 0.281 nan 8.300 nan 0.000 0.633 169 W N -0.257 120.786 121.300 -0.428 0.000 3.256 169 W HA 0.732 5.392 4.660 0.001 0.000 0.324 169 W C -1.231 175.397 176.519 0.182 0.000 1.196 169 W CA -0.815 56.499 57.345 -0.052 0.000 1.206 169 W CB 1.352 30.887 29.460 0.125 0.000 1.385 169 W HN -0.105 nan 8.180 nan 0.000 0.522 170 N N 0.633 119.718 118.700 0.642 0.000 2.284 170 N HA 0.676 5.417 4.740 0.001 0.000 0.289 170 N C -1.036 174.900 175.510 0.710 0.000 1.179 170 N CA -0.466 52.961 53.050 0.628 0.000 0.774 170 N CB 2.486 41.294 38.487 0.535 0.000 1.548 170 N HN 0.780 nan 8.380 nan 0.000 0.473 171 G N -0.006 109.191 108.800 0.662 0.000 2.733 171 G HA2 0.644 4.605 3.960 0.001 0.000 0.297 171 G HA3 0.644 4.605 3.960 0.001 0.000 0.297 171 G C -1.423 173.736 174.900 0.432 0.000 1.422 171 G CA -0.529 44.879 45.100 0.513 0.000 0.942 171 G HN 0.543 nan 8.290 nan 0.000 0.510 172 R N 0.488 121.215 120.500 0.379 0.000 2.566 172 R HA 0.452 4.792 4.340 0.001 0.000 0.271 172 R C -1.971 174.546 176.300 0.361 0.000 1.071 172 R CA -0.934 55.380 56.100 0.357 0.000 0.915 172 R CB 2.122 32.627 30.300 0.341 0.000 1.228 172 R HN 0.566 nan 8.270 nan 0.000 0.449 173 W N 5.657 127.073 121.300 0.192 0.000 2.573 173 W HA 0.553 5.214 4.660 0.001 0.000 0.326 173 W C -1.410 175.197 176.519 0.147 0.000 1.049 173 W CA -0.872 56.591 57.345 0.196 0.000 1.220 173 W CB 1.488 31.113 29.460 0.276 0.000 1.373 173 W HN 0.614 nan 8.180 nan 0.000 0.507 174 R N 3.689 124.124 120.500 -0.108 0.000 2.502 174 R HA 0.400 4.741 4.340 0.001 0.000 0.300 174 R C -0.768 175.452 176.300 -0.135 0.000 0.984 174 R CA -0.536 55.543 56.100 -0.035 0.000 0.882 174 R CB 2.352 32.447 30.300 -0.341 0.000 1.180 174 R HN 0.265 nan 8.270 nan 0.000 0.444 175 S N 1.545 117.424 115.700 0.298 0.000 2.472 175 S HA 0.301 4.772 4.470 0.001 0.000 0.303 175 S C -0.923 173.933 174.600 0.426 0.000 1.099 175 S CA -0.688 57.725 58.200 0.355 0.000 1.077 175 S CB 1.739 65.409 63.200 0.783 0.000 1.031 175 S HN 0.541 nan 8.310 nan 0.000 0.487 176 E N 2.077 122.382 120.200 0.174 0.000 2.255 176 E HA 0.278 4.629 4.350 0.001 0.000 0.256 176 E C -1.894 174.665 176.600 -0.069 0.000 0.887 176 E CA -0.486 56.057 56.400 0.239 0.000 0.782 176 E CB 0.833 30.692 29.700 0.265 0.000 1.214 176 E HN 0.589 nan 8.360 nan 0.000 0.417 177 W N 4.062 125.378 121.300 0.027 0.000 2.376 177 W HA 0.401 5.061 4.660 0.001 0.000 0.312 177 W C -0.126 176.186 176.519 -0.345 0.000 1.060 177 W CA -0.681 56.533 57.345 -0.218 0.000 1.221 177 W CB 1.397 30.732 29.460 -0.209 0.000 1.281 177 W HN 0.193 nan 8.180 nan 0.000 0.456 178 K N 3.503 123.722 120.400 -0.300 0.000 2.265 178 K HA 0.442 4.763 4.320 0.001 0.000 0.267 178 K C -1.286 175.027 176.600 -0.477 0.000 0.994 178 K CA -0.823 55.297 56.287 -0.278 0.000 0.860 178 K CB 1.104 33.501 32.500 -0.171 0.000 1.099 178 K HN 0.225 nan 8.250 nan 0.000 0.448 179 F N 1.927 121.840 119.950 -0.060 0.000 2.311 179 F HA 0.133 4.661 4.527 0.001 0.000 0.371 179 F C 0.686 176.443 175.800 -0.072 0.000 1.083 179 F CA -0.973 56.939 58.000 -0.146 0.000 1.113 179 F CB 1.124 39.928 39.000 -0.327 0.000 1.349 179 F HN 0.336 nan 8.300 nan 0.000 0.470 180 T N 1.524 116.113 114.554 0.059 0.000 2.761 180 T HA 0.580 4.930 4.350 0.001 0.000 0.296 180 T C -0.138 174.581 174.700 0.031 0.000 0.934 180 T CA -0.406 61.709 62.100 0.025 0.000 1.091 180 T CB 0.639 69.504 68.868 -0.006 0.000 0.896 180 T HN 0.417 nan 8.240 nan 0.000 0.515 181 I N 4.568 125.123 120.570 -0.025 0.000 2.359 181 I HA 0.274 4.445 4.170 0.001 0.000 0.284 181 I C 0.326 176.381 176.117 -0.103 0.000 1.018 181 I CA -0.677 60.569 61.300 -0.089 0.000 1.173 181 I CB 1.235 39.054 38.000 -0.302 0.000 1.326 181 I HN 0.867 nan 8.210 nan 0.000 0.462 182 T N 3.100 117.627 114.554 -0.045 0.000 3.241 182 T HA 0.401 4.751 4.350 0.001 0.000 0.387 182 T C -2.579 172.117 174.700 -0.007 0.000 1.451 182 T CA -2.152 59.931 62.100 -0.030 0.000 1.363 182 T CB 0.539 69.401 68.868 -0.010 0.000 1.074 182 T HN 0.101 nan 8.240 nan 0.000 0.598 183 P HA 0.150 nan 4.420 nan 0.000 0.265 183 P C -1.441 175.878 177.300 0.031 0.000 1.187 183 P CA -0.923 62.193 63.100 0.026 0.000 0.766 183 P CB 0.232 31.957 31.700 0.042 0.000 0.820 184 P HA 0.043 nan 4.420 nan 0.000 0.255 184 P C -0.286 177.055 177.300 0.068 0.000 1.357 184 P CA 0.343 63.477 63.100 0.057 0.000 0.839 184 P CB 0.043 31.772 31.700 0.049 0.000 1.356 185 T N -2.988 111.603 114.554 0.062 0.000 2.930 185 T HA 0.793 5.144 4.350 0.001 0.000 0.290 185 T C -0.879 173.878 174.700 0.094 0.000 1.052 185 T CA -0.898 61.250 62.100 0.080 0.000 1.017 185 T CB 2.400 71.306 68.868 0.063 0.000 1.137 185 T HN 0.053 nan 8.240 nan 0.000 0.511 186 A N 1.126 124.029 122.820 0.138 0.000 2.422 186 A HA 0.723 5.044 4.320 0.001 0.000 0.302 186 A C -1.031 176.631 177.584 0.129 0.000 1.041 186 A CA -0.857 51.277 52.037 0.161 0.000 0.708 186 A CB 1.814 21.006 19.000 0.320 0.000 1.257 186 A HN 0.676 nan 8.150 nan 0.000 0.414 187 Q N 0.832 120.682 119.800 0.084 0.000 2.331 187 Q HA 0.523 4.864 4.340 0.001 0.000 0.257 187 Q C -0.577 175.427 176.000 0.007 0.000 0.957 187 Q CA -0.118 55.710 55.803 0.042 0.000 0.923 187 Q CB 1.638 30.383 28.738 0.011 0.000 1.212 187 Q HN 0.507 nan 8.270 nan 0.000 0.443 188 V N 1.676 121.588 119.914 -0.002 0.000 2.509 188 V HA 0.856 4.977 4.120 0.001 0.000 0.284 188 V C -0.279 175.733 176.094 -0.138 0.000 1.047 188 V CA -0.674 61.562 62.300 -0.107 0.000 0.952 188 V CB 1.270 33.111 31.823 0.029 0.000 0.988 188 V HN 0.776 nan 8.190 nan 0.000 0.469 189 A N 3.846 126.517 122.820 -0.248 0.000 2.437 189 A HA 0.943 5.264 4.320 0.001 0.000 0.293 189 A C -0.488 176.857 177.584 -0.398 0.000 1.038 189 A CA -0.059 51.826 52.037 -0.253 0.000 0.708 189 A CB 1.673 20.564 19.000 -0.183 0.000 1.251 189 A HN 1.445 nan 8.150 nan 0.000 0.409 190 A N 0.939 123.439 122.820 -0.533 0.000 2.527 190 A HA 0.893 5.214 4.320 0.001 0.000 0.293 190 A C -1.428 175.801 177.584 -0.592 0.000 1.117 190 A CA -0.673 50.862 52.037 -0.837 0.000 0.723 190 A CB 1.760 19.624 19.000 -1.894 0.000 1.313 190 A HN 1.909 nan 8.150 nan 0.000 0.411 191 V N 1.662 121.252 119.914 -0.540 0.000 2.577 191 V HA 0.589 4.710 4.120 0.001 0.000 0.303 191 V C -1.367 174.483 176.094 -0.407 0.000 1.042 191 V CA -0.480 61.590 62.300 -0.383 0.000 0.872 191 V CB 1.475 33.147 31.823 -0.252 0.000 0.998 191 V HN 0.743 nan 8.190 nan 0.000 0.423 192 L N 6.834 127.794 121.223 -0.439 0.000 2.313 192 L HA 0.661 5.002 4.340 0.001 0.000 0.283 192 L C -0.361 176.237 176.870 -0.453 0.000 1.013 192 L CA -0.632 53.919 54.840 -0.482 0.000 0.816 192 L CB 1.716 43.429 42.059 -0.577 0.000 1.236 192 L HN 0.468 nan 8.230 nan 0.000 0.419 193 K N 4.831 124.949 120.400 -0.469 0.000 2.324 193 K HA 0.721 5.041 4.320 0.001 0.000 0.253 193 K C -1.127 175.282 176.600 -0.318 0.000 0.932 193 K CA -0.605 55.509 56.287 -0.290 0.000 0.799 193 K CB 2.914 35.262 32.500 -0.254 0.000 1.154 193 K HN 0.435 nan 8.250 nan 0.000 0.425 194 I N 1.683 122.200 120.570 -0.089 0.000 2.569 194 I HA 0.318 4.488 4.170 0.001 0.000 0.296 194 I C -0.671 175.495 176.117 0.083 0.000 1.028 194 I CA -0.761 60.553 61.300 0.024 0.000 1.082 194 I CB 2.174 40.225 38.000 0.086 0.000 1.264 194 I HN 0.506 nan 8.210 nan 0.000 0.429 195 Q N 4.409 124.297 119.800 0.146 0.000 2.268 195 Q HA 0.598 4.939 4.340 0.001 0.000 0.266 195 Q C -2.121 174.030 176.000 0.250 0.000 1.006 195 Q CA -0.483 55.419 55.803 0.166 0.000 0.824 195 Q CB 3.087 31.901 28.738 0.125 0.000 1.306 195 Q HN 0.501 nan 8.270 nan 0.000 0.424 196 V N 2.882 122.956 119.914 0.265 0.000 2.709 196 V HA 0.422 4.542 4.120 0.001 0.000 0.308 196 V C -1.226 175.116 176.094 0.413 0.000 1.062 196 V CA -0.721 61.785 62.300 0.342 0.000 0.901 196 V CB 1.850 33.842 31.823 0.281 0.000 1.003 196 V HN 0.741 nan 8.190 nan 0.000 0.425 197 H N 3.743 123.041 119.070 0.381 0.000 2.658 197 H HA 0.565 5.121 4.556 0.001 0.000 0.337 197 H C -1.931 173.741 175.328 0.574 0.000 1.009 197 H CA -0.798 55.497 56.048 0.411 0.000 1.231 197 H CB 1.243 31.221 29.762 0.359 0.000 1.508 197 H HN 0.626 nan 8.280 nan 0.000 0.517 198 Y N 6.335 126.786 120.300 0.252 0.000 2.376 198 Y HA 0.343 4.894 4.550 0.001 0.000 0.340 198 Y C -1.201 174.748 175.900 0.081 0.000 0.965 198 Y CA -0.829 57.355 58.100 0.142 0.000 1.078 198 Y CB 0.840 39.378 38.460 0.130 0.000 1.193 198 Y HN 0.700 nan 8.280 nan 0.000 0.452 199 Y N 2.517 122.459 120.300 -0.595 0.000 2.750 199 Y HA 0.390 4.941 4.550 0.001 0.000 0.247 199 Y C -0.617 175.011 175.900 -0.454 0.000 1.098 199 Y CA -0.898 56.968 58.100 -0.391 0.000 1.120 199 Y CB -0.271 37.985 38.460 -0.339 0.000 1.210 199 Y HN 0.542 nan 8.280 nan 0.000 0.601 200 E N 2.525 122.254 120.200 -0.784 0.000 2.129 200 E HA 0.099 4.449 4.350 0.001 0.000 0.283 200 E C -0.336 176.114 176.600 -0.250 0.000 1.080 200 E CA -0.024 56.000 56.400 -0.626 0.000 0.867 200 E CB 0.154 29.622 29.700 -0.386 0.000 1.056 200 E HN 0.441 nan 8.360 nan 0.000 0.404 201 D N 2.856 123.097 120.400 -0.265 0.000 2.837 201 D HA -0.191 4.449 4.640 0.001 0.000 0.230 201 D C -0.077 176.224 176.300 0.001 0.000 1.152 201 D CA 1.494 55.433 54.000 -0.101 0.000 0.736 201 D CB -1.217 39.550 40.800 -0.054 0.000 1.084 201 D HN 0.707 nan 8.370 nan 0.000 0.429 202 G N -0.565 108.247 108.800 0.020 0.000 2.325 202 G HA2 0.414 4.375 3.960 0.001 0.000 0.295 202 G HA3 0.414 4.375 3.960 0.001 0.000 0.295 202 G C -1.757 173.236 174.900 0.155 0.000 1.274 202 G CA -0.529 44.630 45.100 0.099 0.000 0.857 202 G HN 0.135 nan 8.290 nan 0.000 0.499 203 N N -0.478 118.340 118.700 0.196 0.000 2.581 203 N HA 0.555 5.296 4.740 0.001 0.000 0.279 203 N C -1.468 174.208 175.510 0.276 0.000 1.124 203 N CA -0.254 52.962 53.050 0.277 0.000 0.833 203 N CB 1.809 40.427 38.487 0.218 0.000 1.338 203 N HN 0.484 nan 8.380 nan 0.000 0.533 204 V N 3.199 123.328 119.914 0.360 0.000 2.531 204 V HA 0.541 4.662 4.120 0.001 0.000 0.301 204 V C -0.418 175.895 176.094 0.365 0.000 1.034 204 V CA -0.579 61.901 62.300 0.301 0.000 0.865 204 V CB 1.802 33.783 31.823 0.263 0.000 0.995 204 V HN 0.554 nan 8.190 nan 0.000 0.424 205 Q N 2.839 122.794 119.800 0.258 0.000 2.359 205 Q HA 0.641 4.982 4.340 0.001 0.000 0.274 205 Q C -1.579 174.517 176.000 0.159 0.000 1.074 205 Q CA -0.880 55.069 55.803 0.243 0.000 0.810 205 Q CB 3.231 32.073 28.738 0.173 0.000 1.342 205 Q HN 0.653 nan 8.270 nan 0.000 0.427 206 L N 3.165 124.488 121.223 0.167 0.000 2.305 206 L HA 0.633 4.974 4.340 0.001 0.000 0.284 206 L C -1.204 175.730 176.870 0.105 0.000 1.013 206 L CA -0.635 54.276 54.840 0.118 0.000 0.819 206 L CB 1.568 43.717 42.059 0.150 0.000 1.227 206 L HN 0.452 nan 8.230 nan 0.000 0.417 207 V N 2.270 122.225 119.914 0.068 0.000 2.540 207 V HA 0.938 5.058 4.120 0.001 0.000 0.302 207 V C -0.579 175.553 176.094 0.063 0.000 1.035 207 V CA -0.069 62.267 62.300 0.060 0.000 0.873 207 V CB 1.434 33.278 31.823 0.033 0.000 0.992 207 V HN 0.922 nan 8.190 nan 0.000 0.428 208 S N 3.959 119.709 115.700 0.085 0.000 2.533 208 S HA 0.700 5.171 4.470 0.001 0.000 0.271 208 S C -1.214 173.475 174.600 0.147 0.000 1.143 208 S CA -0.483 57.781 58.200 0.106 0.000 0.891 208 S CB 1.350 64.622 63.200 0.119 0.000 1.105 208 S HN 1.609 nan 8.310 nan 0.000 0.468 209 H N 1.936 120.994 119.070 -0.019 0.000 2.961 209 H HA 0.637 5.194 4.556 0.001 0.000 0.371 209 H C -1.698 173.485 175.328 -0.241 0.000 1.190 209 H CA -0.832 55.124 56.048 -0.153 0.000 1.138 209 H CB 1.738 31.391 29.762 -0.182 0.000 1.816 209 H HN 0.623 nan 8.280 nan 0.000 0.551 210 K N 2.096 122.185 120.400 -0.518 0.000 2.507 210 K HA 0.210 4.531 4.320 0.001 0.000 0.251 210 K C -1.525 174.845 176.600 -0.384 0.000 0.943 210 K CA -0.676 55.276 56.287 -0.559 0.000 0.794 210 K CB 1.851 33.870 32.500 -0.803 0.000 1.188 210 K HN 0.593 nan 8.250 nan 0.000 0.428 211 D N 3.886 124.130 120.400 -0.259 0.000 2.256 211 D HA 0.341 4.982 4.640 0.001 0.000 0.250 211 D C -0.149 176.009 176.300 -0.237 0.000 1.093 211 D CA 0.095 53.965 54.000 -0.216 0.000 0.882 211 D CB 1.200 41.924 40.800 -0.127 0.000 1.185 211 D HN 0.426 nan 8.370 nan 0.000 0.437 212 I N 1.662 122.060 120.570 -0.287 0.000 2.533 212 I HA 0.182 4.352 4.170 0.001 0.000 0.290 212 I C -0.540 175.456 176.117 -0.202 0.000 1.056 212 I CA -0.607 60.551 61.300 -0.237 0.000 1.057 212 I CB 2.309 40.127 38.000 -0.303 0.000 1.240 212 I HN 0.068 nan 8.210 nan 0.000 0.423 213 Q N 5.538 125.278 119.800 -0.099 0.000 2.289 213 Q HA 0.491 4.832 4.340 0.001 0.000 0.270 213 Q C -2.268 173.726 176.000 -0.010 0.000 1.038 213 Q CA -0.389 55.373 55.803 -0.069 0.000 0.812 213 Q CB 3.097 31.795 28.738 -0.068 0.000 1.300 213 Q HN 0.707 nan 8.270 nan 0.000 0.427 214 D N 0.427 120.835 120.400 0.013 0.000 2.671 214 D HA 0.540 5.181 4.640 0.001 0.000 0.273 214 D C -1.742 174.593 176.300 0.059 0.000 1.264 214 D CA -0.006 54.026 54.000 0.053 0.000 0.788 214 D CB 2.251 43.113 40.800 0.103 0.000 1.324 214 D HN 0.372 nan 8.370 nan 0.000 0.424 215 S N -0.248 115.496 115.700 0.074 0.000 2.541 215 S HA 0.795 5.266 4.470 0.001 0.000 0.280 215 S C -1.114 173.551 174.600 0.109 0.000 1.112 215 S CA -0.569 57.681 58.200 0.083 0.000 0.925 215 S CB 1.497 64.733 63.200 0.060 0.000 1.067 215 S HN 0.575 nan 8.310 nan 0.000 0.479 216 V N 0.739 120.737 119.914 0.140 0.000 3.049 216 V HA 0.625 4.746 4.120 0.001 0.000 0.309 216 V C -0.974 175.212 176.094 0.152 0.000 1.148 216 V CA -0.979 61.415 62.300 0.156 0.000 0.990 216 V CB 1.862 33.814 31.823 0.215 0.000 1.039 216 V HN 0.828 nan 8.190 nan 0.000 0.430 217 Q N 1.440 121.312 119.800 0.121 0.000 2.267 217 Q HA 0.621 4.962 4.340 0.001 0.000 0.255 217 Q C -0.382 175.683 176.000 0.109 0.000 0.923 217 Q CA -0.390 55.473 55.803 0.100 0.000 0.925 217 Q CB 1.796 30.576 28.738 0.070 0.000 1.195 217 Q HN 1.123 nan 8.270 nan 0.000 0.417 218 V N 0.853 120.835 119.914 0.114 0.000 3.093 218 V HA 0.809 4.930 4.120 0.001 0.000 0.320 218 V C -0.001 176.150 176.094 0.094 0.000 1.093 218 V CA 0.119 62.495 62.300 0.126 0.000 1.016 218 V CB 1.584 33.529 31.823 0.203 0.000 1.096 218 V HN 0.983 nan 8.190 nan 0.000 0.452 219 S N 0.472 116.220 115.700 0.081 0.000 4.174 219 S HA 0.486 4.956 4.470 0.001 0.000 0.210 219 S C 0.486 175.086 174.600 0.000 0.000 1.163 219 S CA 0.206 58.424 58.200 0.029 0.000 1.560 219 S CB 0.312 63.497 63.200 -0.025 0.000 1.473 219 S HN 1.998 nan 8.310 nan 0.000 0.742 220 S N 1.759 117.388 115.700 -0.118 0.000 2.601 220 S HA 0.294 4.765 4.470 0.001 0.000 0.271 220 S C 0.728 175.003 174.600 -0.541 0.000 1.305 220 S CA 0.237 58.289 58.200 -0.248 0.000 1.022 220 S CB 0.624 63.701 63.200 -0.205 0.000 0.940 220 S HN 0.706 nan 8.310 nan 0.000 0.525 221 D N 2.156 121.996 120.400 -0.934 0.000 2.116 221 D HA -0.194 4.447 4.640 0.001 0.000 0.193 221 D C 1.815 177.610 176.300 -0.842 0.000 0.998 221 D CA 1.554 54.598 54.000 -1.593 0.000 0.836 221 D CB -1.068 38.698 40.800 -1.722 0.000 0.951 221 D HN 0.386 nan 8.370 nan 0.000 0.449 222 V N -0.120 119.479 119.914 -0.525 0.000 2.407 222 V HA -0.263 3.858 4.120 0.001 0.000 0.248 222 V C 2.530 178.447 176.094 -0.296 0.000 1.055 222 V CA 2.286 64.384 62.300 -0.338 0.000 1.049 222 V CB -0.452 31.232 31.823 -0.232 0.000 0.662 222 V HN 0.131 nan 8.190 nan 0.000 0.455 223 Q N 0.051 119.677 119.800 -0.289 0.000 2.230 223 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 223 Q C 2.055 177.913 176.000 -0.237 0.000 0.963 223 Q CA 2.128 57.804 55.803 -0.212 0.000 0.866 223 Q CB -0.190 28.452 28.738 -0.160 0.000 0.931 223 Q HN 0.850 nan 8.270 nan 0.000 0.452 224 T N -3.681 110.666 114.554 -0.345 0.000 3.037 224 T HA 0.341 4.692 4.350 0.001 0.000 0.251 224 T C 1.769 176.032 174.700 -0.729 0.000 1.079 224 T CA 0.338 62.175 62.100 -0.440 0.000 1.067 224 T CB -0.056 68.591 68.868 -0.368 0.000 0.948 224 T HN 0.191 nan 8.240 nan 0.000 0.496 225 A N 2.419 124.893 122.820 -0.577 0.000 1.908 225 A HA -0.063 4.258 4.320 0.001 0.000 0.218 225 A C 2.371 179.799 177.584 -0.260 0.000 1.181 225 A CA 1.768 53.546 52.037 -0.432 0.000 0.627 225 A CB -0.664 18.172 19.000 -0.274 0.000 0.818 225 A HN 0.490 nan 8.150 nan 0.000 0.445 226 K N -0.581 119.690 120.400 -0.215 0.000 2.097 226 K HA -0.153 4.168 4.320 0.001 0.000 0.205 226 K C 2.046 178.586 176.600 -0.100 0.000 1.050 226 K CA 1.509 57.719 56.287 -0.129 0.000 0.938 226 K CB -0.117 32.318 32.500 -0.109 0.000 0.718 226 K HN 0.640 nan 8.250 nan 0.000 0.442 227 E N -0.482 119.649 120.200 -0.116 0.000 2.107 227 E HA -0.131 4.220 4.350 0.001 0.000 0.191 227 E C 1.793 178.441 176.600 0.079 0.000 0.982 227 E CA 0.526 56.910 56.400 -0.026 0.000 0.809 227 E CB 0.041 29.733 29.700 -0.013 0.000 0.756 227 E HN 0.170 nan 8.360 nan 0.000 0.459 228 F N 1.316 121.149 119.950 -0.194 0.000 2.065 228 F HA -0.270 4.258 4.527 0.001 0.000 0.298 228 F C 2.335 177.970 175.800 -0.275 0.000 1.112 228 F CA 0.824 58.639 58.000 -0.308 0.000 1.212 228 F CB -0.898 37.704 39.000 -0.663 0.000 0.975 228 F HN 0.106 nan 8.300 nan 0.000 0.476 229 I N -0.011 120.516 120.570 -0.072 0.000 2.208 229 I HA -0.283 3.888 4.170 0.001 0.000 0.245 229 I C 2.331 178.266 176.117 -0.304 0.000 1.097 229 I CA 1.337 62.483 61.300 -0.258 0.000 1.363 229 I CB -1.426 36.460 38.000 -0.190 0.000 1.051 229 I HN 0.083 nan 8.210 nan 0.000 0.413 230 K N 1.111 121.422 120.400 -0.149 0.000 2.097 230 K HA -0.080 4.241 4.320 0.001 0.000 0.206 230 K C 2.037 178.569 176.600 -0.112 0.000 1.049 230 K CA 1.155 57.377 56.287 -0.109 0.000 0.933 230 K CB -0.296 32.181 32.500 -0.038 0.000 0.717 230 K HN 0.254 nan 8.250 nan 0.000 0.442 231 I N 0.129 120.645 120.570 -0.090 0.000 2.179 231 I HA -0.276 3.895 4.170 0.001 0.000 0.242 231 I C 2.012 177.998 176.117 -0.219 0.000 1.088 231 I CA 1.151 62.412 61.300 -0.064 0.000 1.357 231 I CB -0.219 37.799 38.000 0.031 0.000 1.051 231 I HN 0.126 nan 8.210 nan 0.000 0.409 232 I N 0.468 120.714 120.570 -0.541 0.000 2.163 232 I HA -0.334 3.837 4.170 0.001 0.000 0.243 232 I C 2.646 178.552 176.117 -0.351 0.000 1.085 232 I CA 1.662 62.446 61.300 -0.860 0.000 1.347 232 I CB -0.437 36.914 38.000 -1.081 0.000 1.044 232 I HN 0.315 nan 8.210 nan 0.000 0.408 233 E N 1.107 121.065 120.200 -0.403 0.000 2.077 233 E HA -0.237 4.114 4.350 0.001 0.000 0.193 233 E C 1.981 178.578 176.600 -0.006 0.000 0.989 233 E CA 1.293 57.585 56.400 -0.180 0.000 0.800 233 E CB 0.018 29.622 29.700 -0.160 0.000 0.746 233 E HN 0.474 nan 8.360 nan 0.000 0.452 234 N N -0.008 118.690 118.700 -0.003 0.000 2.142 234 N HA -0.133 4.607 4.740 0.001 0.000 0.186 234 N C 1.805 177.397 175.510 0.137 0.000 1.023 234 N CA 1.099 54.186 53.050 0.061 0.000 0.852 234 N CB -0.107 38.411 38.487 0.052 0.000 0.998 234 N HN 0.174 nan 8.380 nan 0.000 0.424 235 A N 1.469 124.406 122.820 0.196 0.000 1.930 235 A HA -0.121 4.199 4.320 0.001 0.000 0.217 235 A C 2.018 179.836 177.584 0.391 0.000 1.175 235 A CA 1.211 53.438 52.037 0.318 0.000 0.627 235 A CB -0.294 19.025 19.000 0.533 0.000 0.815 235 A HN 0.310 nan 8.150 nan 0.000 0.443 236 E N -0.241 120.221 120.200 0.438 0.000 2.112 236 E HA -0.118 4.233 4.350 0.001 0.000 0.190 236 E C 1.665 178.503 176.600 0.397 0.000 0.979 236 E CA 0.750 57.491 56.400 0.568 0.000 0.814 236 E CB -0.164 29.917 29.700 0.636 0.000 0.762 236 E HN 0.508 nan 8.360 nan 0.000 0.460 237 N N 1.351 120.180 118.700 0.217 0.000 2.104 237 N HA -0.176 4.565 4.740 0.001 0.000 0.190 237 N C 1.602 177.206 175.510 0.157 0.000 1.024 237 N CA 1.061 54.187 53.050 0.127 0.000 0.853 237 N CB -0.198 38.329 38.487 0.066 0.000 1.008 237 N HN 0.245 nan 8.380 nan 0.000 0.424 238 E N -0.532 119.780 120.200 0.186 0.000 2.077 238 E HA -0.203 4.148 4.350 0.001 0.000 0.193 238 E C 1.659 178.402 176.600 0.238 0.000 0.989 238 E CA 0.768 57.275 56.400 0.178 0.000 0.800 238 E CB -0.138 29.661 29.700 0.164 0.000 0.746 238 E HN 0.359 nan 8.360 nan 0.000 0.452 239 Y N 1.612 122.013 120.300 0.168 0.000 2.114 239 Y HA -0.251 4.300 4.550 0.001 0.000 0.284 239 Y C 2.286 178.305 175.900 0.198 0.000 1.143 239 Y CA 1.992 60.197 58.100 0.176 0.000 1.135 239 Y CB -0.460 38.135 38.460 0.225 0.000 0.980 239 Y HN -0.023 nan 8.280 nan 0.000 0.499 240 Q N -0.882 118.990 119.800 0.119 0.000 2.170 240 Q HA -0.162 4.178 4.340 0.001 0.000 0.203 240 Q C 1.891 177.895 176.000 0.007 0.000 0.976 240 Q CA 2.158 57.966 55.803 0.008 0.000 0.858 240 Q CB -0.061 28.715 28.738 0.064 0.000 0.907 240 Q HN 0.510 nan 8.270 nan 0.000 0.433 241 T N 0.328 114.912 114.554 0.050 0.000 2.737 241 T HA -0.097 4.254 4.350 0.001 0.000 0.265 241 T C 1.797 176.525 174.700 0.047 0.000 1.038 241 T CA 1.163 63.290 62.100 0.045 0.000 1.144 241 T CB -0.418 68.484 68.868 0.056 0.000 0.866 241 T HN 0.458 nan 8.240 nan 0.000 0.434 242 A N 1.886 124.745 122.820 0.065 0.000 1.917 242 A HA -0.103 4.217 4.320 0.001 0.000 0.219 242 A C 2.254 179.862 177.584 0.040 0.000 1.182 242 A CA 1.275 53.352 52.037 0.066 0.000 0.633 242 A CB -0.807 18.260 19.000 0.112 0.000 0.819 242 A HN 0.391 nan 8.150 nan 0.000 0.448 243 I N 0.082 120.647 120.570 -0.009 0.000 2.118 243 I HA -0.219 3.952 4.170 0.001 0.000 0.241 243 I C 2.650 178.863 176.117 0.160 0.000 1.070 243 I CA 2.043 63.356 61.300 0.021 0.000 1.327 243 I CB -1.568 36.397 38.000 -0.059 0.000 1.034 243 I HN 0.252 nan 8.210 nan 0.000 0.405 244 S N 0.130 115.894 115.700 0.107 0.000 2.382 244 S HA -0.172 4.299 4.470 0.001 0.000 0.228 244 S C 1.842 176.506 174.600 0.108 0.000 1.027 244 S CA 1.119 59.380 58.200 0.101 0.000 0.991 244 S CB -0.181 63.027 63.200 0.012 0.000 0.823 244 S HN 0.473 nan 8.310 nan 0.000 0.469 245 E N 1.088 121.333 120.200 0.074 0.000 2.072 245 E HA -0.102 4.249 4.350 0.001 0.000 0.191 245 E C 1.761 178.398 176.600 0.061 0.000 0.985 245 E CA 0.889 57.323 56.400 0.058 0.000 0.801 245 E CB -0.149 29.577 29.700 0.043 0.000 0.750 245 E HN 0.338 nan 8.360 nan 0.000 0.452 246 N N 0.152 118.885 118.700 0.055 0.000 2.188 246 N HA -0.140 4.601 4.740 0.001 0.000 0.184 246 N C 1.512 177.021 175.510 -0.002 0.000 1.018 246 N CA 0.902 53.957 53.050 0.009 0.000 0.858 246 N CB -0.392 38.076 38.487 -0.033 0.000 0.989 246 N HN 0.209 nan 8.380 nan 0.000 0.426 247 Y N 1.321 121.607 120.300 -0.023 0.000 2.165 247 Y HA -0.235 4.315 4.550 0.001 0.000 0.286 247 Y C 2.649 178.530 175.900 -0.032 0.000 1.155 247 Y CA 1.584 59.663 58.100 -0.035 0.000 1.164 247 Y CB -0.340 38.092 38.460 -0.048 0.000 0.978 247 Y HN 0.072 nan 8.280 nan 0.000 0.513 248 Q N -0.067 119.821 119.800 0.147 0.000 2.002 248 Q HA -0.166 4.174 4.340 0.001 0.000 0.204 248 Q C 2.198 178.231 176.000 0.056 0.000 0.988 248 Q CA 2.845 58.694 55.803 0.077 0.000 0.843 248 Q CB -0.853 27.916 28.738 0.052 0.000 0.908 248 Q HN 0.423 nan 8.270 nan 0.000 0.420 249 T N 0.611 115.192 114.554 0.044 0.000 2.665 249 T HA -0.219 4.132 4.350 0.001 0.000 0.268 249 T C 1.861 176.582 174.700 0.036 0.000 1.035 249 T CA 1.860 63.980 62.100 0.033 0.000 1.151 249 T CB -0.317 68.563 68.868 0.021 0.000 0.862 249 T HN 0.286 nan 8.240 nan 0.000 0.438 250 M N 1.006 120.618 119.600 0.020 0.000 2.106 250 M HA -0.154 4.327 4.480 0.001 0.000 0.259 250 M C 2.717 179.057 176.300 0.066 0.000 1.068 250 M CA 1.650 56.961 55.300 0.019 0.000 1.100 250 M CB -0.417 32.150 32.600 -0.053 0.000 1.351 250 M HN 0.318 nan 8.290 nan 0.000 0.404 251 S N 0.933 116.663 115.700 0.051 0.000 2.335 251 S HA -0.166 4.304 4.470 0.001 0.000 0.216 251 S C 1.281 175.949 174.600 0.113 0.000 1.032 251 S CA 1.923 60.150 58.200 0.044 0.000 1.000 251 S CB -0.367 62.842 63.200 0.015 0.000 0.928 251 S HN 0.614 nan 8.310 nan 0.000 0.434 252 D N -0.525 119.924 120.400 0.082 0.000 2.339 252 D HA 0.170 4.811 4.640 0.001 0.000 0.217 252 D C 1.228 177.572 176.300 0.073 0.000 1.050 252 D CA 0.448 54.497 54.000 0.080 0.000 0.856 252 D CB 0.012 40.843 40.800 0.051 0.000 0.922 252 D HN 0.392 nan 8.370 nan 0.000 0.518 253 T N -0.990 113.609 114.554 0.076 0.000 3.478 253 T HA 0.005 4.356 4.350 0.001 0.000 0.223 253 T C 1.837 176.575 174.700 0.063 0.000 0.958 253 T CA 1.242 63.376 62.100 0.056 0.000 1.324 253 T CB -0.323 68.568 68.868 0.038 0.000 1.262 253 T HN 0.276 nan 8.240 nan 0.000 0.379 254 T N 0.840 115.438 114.554 0.073 0.000 2.951 254 T HA 0.031 4.382 4.350 0.001 0.000 0.268 254 T C 1.715 176.474 174.700 0.098 0.000 1.073 254 T CA 0.655 62.794 62.100 0.065 0.000 1.134 254 T CB -0.564 68.335 68.868 0.052 0.000 0.884 254 T HN 0.203 nan 8.240 nan 0.000 0.479 255 F N 2.419 122.368 119.950 -0.003 0.000 2.128 255 F HA 0.176 4.704 4.527 0.001 0.000 0.295 255 F C 2.384 178.185 175.800 0.002 0.000 1.100 255 F CA 1.054 59.054 58.000 0.000 0.000 1.260 255 F CB -0.247 38.755 39.000 0.003 0.000 1.009 255 F HN -0.070 nan 8.300 nan 0.000 0.476 256 K N 0.589 121.004 120.400 0.026 0.000 2.218 256 K HA -0.173 4.147 4.320 0.001 0.000 0.205 256 K C 1.767 178.302 176.600 -0.109 0.000 1.046 256 K CA 1.289 57.539 56.287 -0.062 0.000 0.933 256 K CB -0.405 32.115 32.500 0.033 0.000 0.728 256 K HN 0.367 nan 8.250 nan 0.000 0.454 257 A N 0.362 123.137 122.820 -0.076 0.000 2.251 257 A HA 0.120 4.441 4.320 0.001 0.000 0.209 257 A C 1.815 179.343 177.584 -0.094 0.000 1.187 257 A CA 0.118 52.116 52.037 -0.065 0.000 0.823 257 A CB 0.030 19.014 19.000 -0.027 0.000 0.846 257 A HN 0.209 nan 8.150 nan 0.000 0.486 258 L N -1.500 119.625 121.223 -0.164 0.000 2.187 258 L HA 0.231 4.571 4.340 0.001 0.000 0.197 258 L C 1.409 178.173 176.870 -0.177 0.000 1.090 258 L CA 0.430 55.174 54.840 -0.160 0.000 0.781 258 L CB 0.004 41.956 42.059 -0.178 0.000 0.956 258 L HN 0.286 nan 8.230 nan 0.000 0.463 259 R N 0.287 120.620 120.500 -0.279 0.000 2.534 259 R HA 0.375 4.715 4.340 0.001 0.000 0.301 259 R C -0.597 175.577 176.300 -0.210 0.000 0.961 259 R CA -0.648 55.327 56.100 -0.208 0.000 0.871 259 R CB 1.528 31.715 30.300 -0.188 0.000 1.170 259 R HN 0.091 nan 8.270 nan 0.000 0.446 260 R N 1.724 122.148 120.500 -0.126 0.000 2.827 260 R HA -0.069 4.271 4.340 0.001 0.000 0.269 260 R C 0.999 177.254 176.300 -0.075 0.000 1.048 260 R CA 0.161 56.205 56.100 -0.092 0.000 1.173 260 R CB 0.547 30.809 30.300 -0.062 0.000 1.070 260 R HN 0.667 nan 8.270 nan 0.000 0.498 261 Q N 0.581 120.355 119.800 -0.044 0.000 2.163 261 Q HA 0.084 4.425 4.340 0.001 0.000 0.198 261 Q C -0.195 175.800 176.000 -0.007 0.000 0.954 261 Q CA 0.935 56.730 55.803 -0.013 0.000 0.851 261 Q CB 0.443 29.186 28.738 0.010 0.000 0.928 261 Q HN 0.437 nan 8.270 nan 0.000 0.459 262 L N 0.252 121.466 121.223 -0.015 0.000 2.415 262 L HA 0.517 4.857 4.340 0.001 0.000 0.256 262 L C -2.415 174.437 176.870 -0.030 0.000 1.010 262 L CA -2.560 52.270 54.840 -0.017 0.000 0.826 262 L CB 2.167 44.221 42.059 -0.010 0.000 1.405 262 L HN -0.025 nan 8.230 nan 0.000 0.410 263 P HA 0.018 nan 4.420 nan 0.000 0.273 263 P C 0.601 177.876 177.300 -0.042 0.000 1.250 263 P CA -0.352 62.718 63.100 -0.050 0.000 0.793 263 P CB 0.730 32.388 31.700 -0.070 0.000 1.011 264 V N 0.640 120.528 119.914 -0.042 0.000 3.186 264 V HA -0.151 3.969 4.120 0.001 0.000 0.270 264 V C 1.541 177.617 176.094 -0.031 0.000 1.149 264 V CA 2.576 64.856 62.300 -0.034 0.000 1.160 264 V CB -1.597 30.206 31.823 -0.033 0.000 0.758 264 V HN 0.794 nan 8.190 nan 0.000 0.516 265 T N -2.860 111.672 114.554 -0.037 0.000 3.219 265 T HA 0.109 4.459 4.350 0.001 0.000 0.249 265 T C 1.160 175.844 174.700 -0.027 0.000 1.099 265 T CA 0.166 62.246 62.100 -0.034 0.000 0.988 265 T CB -0.452 68.390 68.868 -0.043 0.000 0.999 265 T HN 0.584 nan 8.240 nan 0.000 0.550 266 R N -0.497 119.988 120.500 -0.024 0.000 3.989 266 R HA -0.157 4.184 4.340 0.001 0.000 0.335 266 R C 0.098 176.389 176.300 -0.014 0.000 1.223 266 R CA 1.303 57.394 56.100 -0.016 0.000 0.962 266 R CB -2.420 27.873 30.300 -0.011 0.000 1.393 266 R HN 0.576 nan 8.270 nan 0.000 0.554 267 T N -0.910 113.631 114.554 -0.020 0.000 2.883 267 T HA 0.446 4.796 4.350 0.001 0.000 0.301 267 T C -0.672 174.013 174.700 -0.025 0.000 1.158 267 T CA -0.908 61.182 62.100 -0.016 0.000 1.007 267 T CB 1.490 70.349 68.868 -0.015 0.000 1.186 267 T HN 0.124 nan 8.240 nan 0.000 0.499 268 K N 1.769 122.164 120.400 -0.009 0.000 2.402 268 K HA 0.259 4.579 4.320 0.001 0.000 0.265 268 K C 0.165 176.734 176.600 -0.052 0.000 0.978 268 K CA 0.051 56.334 56.287 -0.006 0.000 0.913 268 K CB 0.217 32.740 32.500 0.038 0.000 0.954 268 K HN 0.463 nan 8.250 nan 0.000 0.511 269 I N 1.787 122.295 120.570 -0.104 0.000 2.556 269 I HA -0.076 4.095 4.170 0.001 0.000 0.284 269 I C 0.457 176.404 176.117 -0.283 0.000 1.114 269 I CA 0.034 61.148 61.300 -0.310 0.000 1.418 269 I CB 0.518 38.122 38.000 -0.659 0.000 1.394 269 I HN 0.536 nan 8.210 nan 0.000 0.552 270 D N 6.257 126.513 120.400 -0.240 0.000 2.352 270 D HA 0.010 4.650 4.640 0.001 0.000 0.245 270 D C 0.382 176.587 176.300 -0.157 0.000 1.224 270 D CA -0.143 53.789 54.000 -0.114 0.000 0.879 270 D CB 0.540 41.301 40.800 -0.065 0.000 1.057 270 D HN 0.392 nan 8.370 nan 0.000 0.491 271 W N 3.055 124.355 121.300 -0.000 0.000 2.584 271 W HA 0.008 4.668 4.660 0.001 0.000 0.264 271 W C 1.979 178.498 176.519 -0.000 0.000 1.264 271 W CA -0.317 57.028 57.345 -0.000 0.000 1.306 271 W CB 0.034 29.494 29.460 0.000 0.000 1.110 271 W HN 0.404 nan 8.180 nan 0.000 0.606 272 N N 0.784 119.588 118.700 0.174 0.000 2.142 272 N HA -0.142 4.599 4.740 0.001 0.000 0.186 272 N C 1.466 177.012 175.510 0.060 0.000 1.023 272 N CA 1.375 54.487 53.050 0.104 0.000 0.852 272 N CB -0.477 38.053 38.487 0.071 0.000 0.998 272 N HN 0.282 nan 8.380 nan 0.000 0.424 273 K N 0.929 121.341 120.400 0.020 0.000 2.057 273 K HA -0.016 4.305 4.320 0.001 0.000 0.207 273 K C 2.132 178.724 176.600 -0.014 0.000 1.049 273 K CA 0.720 57.001 56.287 -0.011 0.000 0.931 273 K CB -0.117 32.356 32.500 -0.044 0.000 0.714 273 K HN 0.163 nan 8.250 nan 0.000 0.440 274 I N 1.012 121.567 120.570 -0.025 0.000 2.286 274 I HA -0.261 3.909 4.170 0.001 0.000 0.248 274 I C 1.833 177.984 176.117 0.057 0.000 1.115 274 I CA 1.237 62.527 61.300 -0.017 0.000 1.392 274 I CB -0.029 37.926 38.000 -0.075 0.000 1.065 274 I HN 0.140 nan 8.210 nan 0.000 0.418 275 L N -0.246 121.033 121.223 0.093 0.000 2.591 275 L HA 0.073 4.413 4.340 0.001 0.000 0.228 275 L C 0.649 177.550 176.870 0.052 0.000 1.133 275 L CA -0.096 54.797 54.840 0.089 0.000 0.880 275 L CB -0.221 41.904 42.059 0.110 0.000 1.033 275 L HN 0.252 nan 8.230 nan 0.000 0.450 276 S N 0.000 115.722 115.700 0.036 0.000 2.498 276 S HA 0.000 4.471 4.470 0.001 0.000 0.327 276 S CA 0.000 58.214 58.200 0.023 0.000 1.107 276 S CB 0.000 63.213 63.200 0.022 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517