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 3i9f_1_A DATA FIRST_RESID 20 DATA SEQUENCE PEEYLPNIFE GKKGVIVDYG CGNGFYCKYL LEFATKLYCI DINVIALKEV DATA SEQUENCE KEKFDSVITL SDPKEIPDNS VDFILFANSF HDMDDKQHVI SEVKRILKDD DATA SEQUENCE GRVIIIDWRK ENTGIGPPLS IRMDEKDYMG WFSNFVVEKR FNPTPYHFGL DATA SEQUENCE VLKRKTSEGH HHHHH 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 176.697 177.300 -1.005 0.000 1.155 20 P CA 0.000 62.367 63.100 -1.222 0.000 0.800 20 P CB 0.000 30.925 31.700 -1.291 0.000 0.726 21 E N 1.335 121.250 120.200 -0.475 0.000 2.233 21 E HA -0.143 4.207 4.350 0.001 0.000 0.199 21 E C 1.931 178.412 176.600 -0.198 0.000 1.004 21 E CA 2.029 58.328 56.400 -0.167 0.000 0.819 21 E CB -0.711 28.981 29.700 -0.013 0.000 0.738 21 E HN 0.706 nan 8.360 nan 0.000 0.478 22 E N 0.707 120.763 120.200 -0.240 0.000 2.110 22 E HA -0.185 4.166 4.350 0.001 0.000 0.193 22 E C 1.773 178.359 176.600 -0.023 0.000 0.988 22 E CA 1.669 58.031 56.400 -0.062 0.000 0.804 22 E CB -0.900 28.848 29.700 0.080 0.000 0.745 22 E HN 0.748 nan 8.360 nan 0.000 0.458 23 Y N -2.805 117.439 120.300 -0.094 0.000 2.652 23 Y HA 0.437 4.987 4.550 0.001 0.000 0.275 23 Y C 2.200 177.910 175.900 -0.317 0.000 1.133 23 Y CA -0.228 57.750 58.100 -0.204 0.000 1.246 23 Y CB -0.024 38.319 38.460 -0.195 0.000 1.334 23 Y HN 0.047 nan 8.280 nan 0.000 0.493 24 L N 1.213 122.204 121.223 -0.386 0.000 2.012 24 L HA -0.071 4.270 4.340 0.001 0.000 0.210 24 L C -0.552 176.148 176.870 -0.283 0.000 1.073 24 L CA 1.594 56.266 54.840 -0.279 0.000 0.748 24 L CB -1.531 40.456 42.059 -0.120 0.000 0.891 24 L HN 0.218 nan 8.230 nan 0.000 0.431 25 P HA -0.181 nan 4.420 nan 0.000 0.216 25 P C 1.176 178.403 177.300 -0.121 0.000 1.153 25 P CA 1.443 64.540 63.100 -0.006 0.000 0.848 25 P CB -0.298 31.481 31.700 0.132 0.000 0.787 26 N N 0.239 118.854 118.700 -0.142 0.000 2.096 26 N HA -0.205 4.535 4.740 0.001 0.000 0.195 26 N C 1.555 176.913 175.510 -0.253 0.000 1.017 26 N CA 1.546 54.500 53.050 -0.160 0.000 0.870 26 N CB -0.378 38.017 38.487 -0.152 0.000 1.024 26 N HN 0.117 nan 8.380 nan 0.000 0.434 27 I N -0.737 119.566 120.570 -0.446 0.000 2.277 27 I HA -0.146 4.024 4.170 0.001 0.000 0.243 27 I C 1.199 176.891 176.117 -0.707 0.000 1.094 27 I CA 0.974 61.898 61.300 -0.627 0.000 1.393 27 I CB -0.271 37.158 38.000 -0.950 0.000 1.078 27 I HN 0.029 nan 8.210 nan 0.000 0.417 28 F N 0.769 120.341 119.950 -0.629 0.000 2.765 28 F HA 0.067 4.595 4.527 0.001 0.000 0.302 28 F C 2.246 177.854 175.800 -0.319 0.000 1.111 28 F CA -0.019 57.543 58.000 -0.730 0.000 1.359 28 F CB -0.298 37.850 39.000 -1.420 0.000 1.097 28 F HN 0.087 nan 8.300 nan 0.000 0.577 29 E N 1.353 121.518 120.200 -0.059 0.000 2.048 29 E HA -0.225 4.126 4.350 0.001 0.000 0.202 29 E C 2.507 179.169 176.600 0.104 0.000 1.021 29 E CA 1.849 58.291 56.400 0.070 0.000 0.825 29 E CB -0.592 29.120 29.700 0.020 0.000 0.756 29 E HN 0.383 nan 8.360 nan 0.000 0.454 30 G N 0.173 109.020 108.800 0.078 0.000 2.433 30 G HA2 -0.167 3.794 3.960 0.001 0.000 0.216 30 G HA3 -0.167 3.794 3.960 0.001 0.000 0.216 30 G C 0.948 175.929 174.900 0.135 0.000 1.186 30 G CA 1.199 46.356 45.100 0.095 0.000 0.779 30 G HN 0.517 nan 8.290 nan 0.000 0.543 31 K N 0.227 120.746 120.400 0.200 0.000 2.575 31 K HA 0.742 5.063 4.320 0.001 0.000 0.236 31 K C 0.005 176.795 176.600 0.316 0.000 0.976 31 K CA 0.111 56.543 56.287 0.242 0.000 0.985 31 K CB 0.133 32.788 32.500 0.260 0.000 1.198 31 K HN 0.741 nan 8.250 nan 0.000 0.464 32 K N 0.079 120.616 120.400 0.229 0.000 2.336 32 K HA 0.764 5.084 4.320 0.001 0.000 0.262 32 K C 0.955 177.679 176.600 0.206 0.000 0.992 32 K CA 0.446 56.854 56.287 0.203 0.000 0.927 32 K CB 0.606 33.184 32.500 0.131 0.000 0.956 32 K HN 2.020 nan 8.250 nan 0.000 0.495 33 G N -1.362 107.546 108.800 0.180 0.000 2.360 33 G HA2 0.381 4.342 3.960 0.001 0.000 0.276 33 G HA3 0.381 4.342 3.960 0.001 0.000 0.276 33 G C -1.405 173.587 174.900 0.153 0.000 1.256 33 G CA -0.047 45.159 45.100 0.177 0.000 0.890 33 G HN 0.979 nan 8.290 nan 0.000 0.486 34 V N 1.279 121.293 119.914 0.167 0.000 2.408 34 V HA 0.484 4.604 4.120 0.001 0.000 0.267 34 V C 0.194 176.424 176.094 0.226 0.000 1.047 34 V CA 0.088 62.486 62.300 0.163 0.000 0.937 34 V CB 0.447 32.379 31.823 0.181 0.000 0.999 34 V HN 0.470 nan 8.190 nan 0.000 0.472 35 I N 5.059 125.741 120.570 0.187 0.000 2.530 35 I HA 0.525 4.695 4.170 0.001 0.000 0.297 35 I C -0.626 175.618 176.117 0.212 0.000 1.011 35 I CA -0.886 60.534 61.300 0.200 0.000 1.107 35 I CB 2.341 40.371 38.000 0.051 0.000 1.285 35 I HN 0.227 nan 8.210 nan 0.000 0.436 36 V N 3.737 123.760 119.914 0.182 0.000 2.407 36 V HA 0.202 4.323 4.120 0.001 0.000 0.291 36 V C -0.543 175.583 176.094 0.053 0.000 1.018 36 V CA -0.538 61.835 62.300 0.122 0.000 0.842 36 V CB 1.673 33.512 31.823 0.027 0.000 0.996 36 V HN 0.616 nan 8.190 nan 0.000 0.426 37 D N 3.920 124.352 120.400 0.053 0.000 2.422 37 D HA 0.082 4.722 4.640 0.001 0.000 0.227 37 D C -0.812 175.512 176.300 0.040 0.000 1.190 37 D CA -0.155 53.870 54.000 0.042 0.000 0.905 37 D CB 0.253 41.100 40.800 0.079 0.000 1.034 37 D HN 0.403 nan 8.370 nan 0.000 0.507 38 Y N 2.372 122.547 120.300 -0.207 0.000 2.535 38 Y HA 0.411 4.961 4.550 0.001 0.000 0.349 38 Y C 0.965 176.850 175.900 -0.025 0.000 0.992 38 Y CA -0.525 57.442 58.100 -0.221 0.000 1.248 38 Y CB 0.519 38.579 38.460 -0.667 0.000 1.124 38 Y HN 0.572 nan 8.280 nan 0.000 0.520 39 G N 3.404 112.422 108.800 0.363 0.000 2.467 39 G HA2 -0.245 3.715 3.960 0.001 0.000 0.242 39 G HA3 -0.245 3.715 3.960 0.001 0.000 0.242 39 G C 0.802 175.836 174.900 0.222 0.000 1.127 39 G CA -0.074 45.204 45.100 0.297 0.000 0.924 39 G HN 1.023 nan 8.290 nan 0.000 0.499 40 C N -0.996 118.419 119.300 0.193 0.000 2.446 40 C HA 0.456 4.917 4.460 0.001 0.000 0.279 40 C C 2.996 178.116 174.990 0.218 0.000 1.366 40 C CA 0.949 60.089 59.018 0.204 0.000 1.763 40 C CB -1.191 26.657 27.740 0.180 0.000 1.929 40 C HN 2.380 nan 8.230 nan 0.000 0.509 41 G N 3.225 112.134 108.800 0.182 0.000 2.699 41 G HA2 -0.555 3.405 3.960 0.001 0.000 0.351 41 G HA3 -0.555 3.405 3.960 0.001 0.000 0.351 41 G C 0.825 175.833 174.900 0.180 0.000 1.191 41 G CA 2.339 47.539 45.100 0.167 0.000 0.953 41 G HN 0.819 nan 8.290 nan 0.000 0.557 42 N N 1.082 119.903 118.700 0.202 0.000 2.165 42 N HA 0.078 4.819 4.740 0.001 0.000 0.200 42 N C 2.106 177.763 175.510 0.245 0.000 0.991 42 N CA 3.579 56.760 53.050 0.218 0.000 0.904 42 N CB -0.925 37.708 38.487 0.243 0.000 1.068 42 N HN 2.468 nan 8.380 nan 0.000 0.530 43 G N -2.327 106.647 108.800 0.289 0.000 2.159 43 G HA2 -0.311 3.650 3.960 0.001 0.000 0.227 43 G HA3 -0.311 3.650 3.960 0.001 0.000 0.227 43 G C 0.464 175.555 174.900 0.319 0.000 0.986 43 G CA 0.215 45.487 45.100 0.286 0.000 0.651 43 G HN 0.400 nan 8.290 nan 0.000 0.523 44 F N 0.767 120.827 119.950 0.183 0.000 2.069 44 F HA 0.051 4.579 4.527 0.001 0.000 0.298 44 F C 2.295 178.153 175.800 0.097 0.000 1.113 44 F CA 2.168 60.225 58.000 0.094 0.000 1.214 44 F CB -0.201 38.797 39.000 -0.003 0.000 0.978 44 F HN 0.226 nan 8.300 nan 0.000 0.474 45 Y N -1.304 119.134 120.300 0.231 0.000 2.583 45 Y HA -0.065 4.486 4.550 0.001 0.000 0.293 45 Y C 2.538 178.479 175.900 0.068 0.000 1.157 45 Y CA 0.601 58.792 58.100 0.152 0.000 1.315 45 Y CB -0.844 37.728 38.460 0.187 0.000 1.021 45 Y HN 0.151 nan 8.280 nan 0.000 0.536 46 C N 0.782 120.136 119.300 0.090 0.000 2.429 46 C HA -0.194 4.267 4.460 0.001 0.000 0.277 46 C C 2.738 177.493 174.990 -0.393 0.000 1.262 46 C CA 1.632 60.563 59.018 -0.146 0.000 1.733 46 C CB -0.857 26.757 27.740 -0.209 0.000 2.010 46 C HN 0.628 nan 8.230 nan 0.000 0.483 47 K N -0.207 119.937 120.400 -0.426 0.000 2.097 47 K HA -0.183 4.138 4.320 0.001 0.000 0.206 47 K C 1.528 177.850 176.600 -0.465 0.000 1.049 47 K CA 1.924 57.904 56.287 -0.513 0.000 0.933 47 K CB -0.710 31.561 32.500 -0.382 0.000 0.717 47 K HN 0.503 nan 8.250 nan 0.000 0.442 48 Y N 1.238 121.402 120.300 -0.226 0.000 2.509 48 Y HA 0.051 4.602 4.550 0.001 0.000 0.293 48 Y C 1.913 177.801 175.900 -0.020 0.000 1.133 48 Y CA 0.596 58.620 58.100 -0.126 0.000 1.283 48 Y CB 0.005 38.402 38.460 -0.105 0.000 1.001 48 Y HN -0.035 nan 8.280 nan 0.000 0.555 49 L N -1.608 119.632 121.223 0.028 0.000 2.357 49 L HA -0.011 4.329 4.340 0.001 0.000 0.211 49 L C 1.970 178.758 176.870 -0.138 0.000 1.075 49 L CA 0.195 55.016 54.840 -0.033 0.000 0.830 49 L CB -0.287 41.725 42.059 -0.078 0.000 0.996 49 L HN 0.176 nan 8.230 nan 0.000 0.467 50 L N 0.382 121.459 121.223 -0.243 0.000 2.129 50 L HA -0.251 4.090 4.340 0.001 0.000 0.212 50 L C 2.425 179.128 176.870 -0.278 0.000 1.087 50 L CA 1.557 56.231 54.840 -0.277 0.000 0.757 50 L CB -0.413 41.431 42.059 -0.358 0.000 0.896 50 L HN 0.389 nan 8.230 nan 0.000 0.434 51 E N -0.632 119.336 120.200 -0.386 0.000 2.204 51 E HA -0.184 4.167 4.350 0.001 0.000 0.194 51 E C 1.527 177.763 176.600 -0.606 0.000 0.989 51 E CA 1.095 57.164 56.400 -0.552 0.000 0.824 51 E CB -0.107 29.127 29.700 -0.777 0.000 0.756 51 E HN 0.486 nan 8.360 nan 0.000 0.477 52 F N 0.561 120.347 119.950 -0.272 0.000 2.695 52 F HA 0.316 4.843 4.527 0.001 0.000 0.303 52 F C 0.781 176.428 175.800 -0.256 0.000 1.091 52 F CA -0.391 57.429 58.000 -0.300 0.000 1.300 52 F CB 0.553 39.208 39.000 -0.574 0.000 1.071 52 F HN -0.141 nan 8.300 nan 0.000 0.578 53 A N 0.503 123.274 122.820 -0.082 0.000 2.260 53 A HA 0.460 4.781 4.320 0.001 0.000 0.314 53 A C 1.284 178.833 177.584 -0.058 0.000 1.257 53 A CA 0.032 52.025 52.037 -0.073 0.000 0.871 53 A CB 0.190 19.122 19.000 -0.113 0.000 1.166 53 A HN 0.313 nan 8.150 nan 0.000 0.522 54 T N 0.760 115.303 114.554 -0.019 0.000 2.701 54 T HA 0.027 4.378 4.350 0.001 0.000 0.263 54 T C 0.701 175.367 174.700 -0.057 0.000 1.040 54 T CA 1.194 63.280 62.100 -0.024 0.000 1.147 54 T CB -0.250 68.624 68.868 0.009 0.000 0.865 54 T HN 0.569 nan 8.240 nan 0.000 0.426 55 K N 0.604 120.964 120.400 -0.066 0.000 2.371 55 K HA 0.635 4.955 4.320 0.001 0.000 0.251 55 K C -1.916 174.584 176.600 -0.168 0.000 0.934 55 K CA -0.975 55.215 56.287 -0.161 0.000 0.798 55 K CB 2.414 34.771 32.500 -0.239 0.000 1.204 55 K HN 0.096 nan 8.250 nan 0.000 0.427 56 L N 3.366 124.453 121.223 -0.227 0.000 2.325 56 L HA 0.430 4.771 4.340 0.001 0.000 0.281 56 L C -1.710 175.035 176.870 -0.209 0.000 1.004 56 L CA -0.451 54.296 54.840 -0.155 0.000 0.823 56 L CB 0.640 42.620 42.059 -0.133 0.000 1.236 56 L HN 0.472 nan 8.230 nan 0.000 0.415 57 Y N 3.401 123.687 120.300 -0.023 0.000 2.342 57 Y HA 0.539 5.089 4.550 0.001 0.000 0.334 57 Y C 0.129 176.010 175.900 -0.032 0.000 1.067 57 Y CA -0.357 57.726 58.100 -0.028 0.000 1.128 57 Y CB 1.584 40.018 38.460 -0.043 0.000 1.200 57 Y HN 0.489 nan 8.280 nan 0.000 0.464 58 C N 5.183 124.567 119.300 0.139 0.000 2.298 58 C HA 0.612 5.072 4.460 0.001 0.000 0.323 58 C C -0.050 174.978 174.990 0.063 0.000 1.284 58 C CA -1.063 58.010 59.018 0.091 0.000 1.577 58 C CB -0.797 27.000 27.740 0.095 0.000 2.249 58 C HN 0.637 nan 8.230 nan 0.000 0.497 59 I N 3.714 124.291 120.570 0.012 0.000 2.378 59 I HA 0.501 4.672 4.170 0.001 0.000 0.291 59 I C -0.525 175.630 176.117 0.064 0.000 0.992 59 I CA 0.339 61.618 61.300 -0.035 0.000 1.154 59 I CB 1.290 39.122 38.000 -0.281 0.000 1.315 59 I HN 0.609 nan 8.210 nan 0.000 0.448 60 D N 5.207 125.655 120.400 0.080 0.000 2.836 60 D HA 0.170 4.810 4.640 0.001 0.000 0.215 60 D C 0.140 176.496 176.300 0.094 0.000 1.255 60 D CA -0.494 53.575 54.000 0.115 0.000 0.822 60 D CB 2.573 43.443 40.800 0.116 0.000 1.656 60 D HN 0.551 nan 8.370 nan 0.000 0.511 61 I N 2.741 123.370 120.570 0.099 0.000 2.493 61 I HA -0.110 4.060 4.170 0.001 0.000 0.254 61 I C 0.633 176.786 176.117 0.060 0.000 1.160 61 I CA 0.586 61.932 61.300 0.075 0.000 1.445 61 I CB 0.067 38.109 38.000 0.069 0.000 1.086 61 I HN 0.206 nan 8.210 nan 0.000 0.433 62 N N 0.748 119.486 118.700 0.064 0.000 2.405 62 N HA -0.014 4.727 4.740 0.001 0.000 0.260 62 N C 1.073 176.617 175.510 0.057 0.000 1.152 62 N CA 0.404 53.489 53.050 0.057 0.000 0.948 62 N CB 1.137 39.661 38.487 0.062 0.000 1.111 62 N HN 0.210 nan 8.380 nan 0.000 0.485 63 V N 2.914 122.856 119.914 0.047 0.000 2.427 63 V HA -0.143 3.978 4.120 0.001 0.000 0.248 63 V C 2.039 178.159 176.094 0.044 0.000 1.051 63 V CA 0.883 63.210 62.300 0.044 0.000 1.048 63 V CB -0.654 31.190 31.823 0.035 0.000 0.666 63 V HN 0.476 nan 8.190 nan 0.000 0.456 64 I N 2.086 122.682 120.570 0.042 0.000 2.163 64 I HA -0.203 3.968 4.170 0.001 0.000 0.243 64 I C 2.952 179.100 176.117 0.051 0.000 1.085 64 I CA 1.826 63.151 61.300 0.041 0.000 1.347 64 I CB -1.965 36.058 38.000 0.038 0.000 1.044 64 I HN 0.395 nan 8.210 nan 0.000 0.408 65 A N 0.679 123.537 122.820 0.063 0.000 1.902 65 A HA -0.150 4.170 4.320 0.001 0.000 0.217 65 A C 2.433 180.068 177.584 0.085 0.000 1.181 65 A CA 1.312 53.397 52.037 0.080 0.000 0.623 65 A CB -0.865 18.191 19.000 0.093 0.000 0.818 65 A HN 0.417 nan 8.150 nan 0.000 0.443 66 L N -0.806 120.464 121.223 0.077 0.000 2.083 66 L HA -0.203 4.138 4.340 0.001 0.000 0.209 66 L C 2.586 179.495 176.870 0.065 0.000 1.083 66 L CA 1.594 56.480 54.840 0.077 0.000 0.752 66 L CB -0.471 41.629 42.059 0.067 0.000 0.899 66 L HN 0.412 nan 8.230 nan 0.000 0.433 67 K N -0.346 120.085 120.400 0.051 0.000 2.057 67 K HA -0.167 4.153 4.320 0.001 0.000 0.207 67 K C 2.030 178.648 176.600 0.030 0.000 1.049 67 K CA 1.015 57.324 56.287 0.036 0.000 0.931 67 K CB -0.021 32.496 32.500 0.027 0.000 0.714 67 K HN 0.222 nan 8.250 nan 0.000 0.440 68 E N 0.614 120.836 120.200 0.038 0.000 2.077 68 E HA -0.139 4.212 4.350 0.001 0.000 0.193 68 E C 2.170 178.783 176.600 0.023 0.000 0.989 68 E CA 0.871 57.286 56.400 0.025 0.000 0.800 68 E CB -0.289 29.436 29.700 0.041 0.000 0.746 68 E HN 0.055 nan 8.360 nan 0.000 0.452 69 V N 1.375 121.337 119.914 0.080 0.000 2.307 69 V HA -0.235 3.886 4.120 0.001 0.000 0.245 69 V C 2.262 178.423 176.094 0.111 0.000 1.045 69 V CA 1.748 64.137 62.300 0.149 0.000 1.024 69 V CB -0.377 31.568 31.823 0.203 0.000 0.651 69 V HN 0.201 nan 8.190 nan 0.000 0.449 70 K N -0.145 120.299 120.400 0.074 0.000 2.147 70 K HA -0.210 4.111 4.320 0.001 0.000 0.205 70 K C 2.133 178.734 176.600 0.001 0.000 1.049 70 K CA 1.640 57.956 56.287 0.050 0.000 0.936 70 K CB -0.170 32.352 32.500 0.038 0.000 0.722 70 K HN 0.552 nan 8.250 nan 0.000 0.446 71 E N 0.487 120.669 120.200 -0.030 0.000 2.110 71 E HA -0.170 4.180 4.350 0.001 0.000 0.193 71 E C 1.730 178.238 176.600 -0.153 0.000 0.988 71 E CA 1.240 57.598 56.400 -0.070 0.000 0.804 71 E CB 0.162 29.826 29.700 -0.061 0.000 0.745 71 E HN 0.206 nan 8.360 nan 0.000 0.458 72 K N -0.462 119.772 120.400 -0.277 0.000 2.128 72 K HA 0.043 4.363 4.320 0.001 0.000 0.202 72 K C -0.101 176.131 176.600 -0.613 0.000 1.050 72 K CA 0.557 56.476 56.287 -0.613 0.000 0.966 72 K CB 0.356 32.167 32.500 -1.147 0.000 0.759 72 K HN -0.034 nan 8.250 nan 0.000 0.454 73 F N 0.709 120.645 119.950 -0.025 0.000 2.564 73 F HA 0.183 4.710 4.527 0.001 0.000 0.368 73 F C 0.227 176.008 175.800 -0.032 0.000 1.127 73 F CA -1.298 56.681 58.000 -0.035 0.000 1.170 73 F CB 1.153 40.130 39.000 -0.037 0.000 1.397 73 F HN -0.115 nan 8.300 nan 0.000 0.493 74 D N 0.338 120.801 120.400 0.105 0.000 2.309 74 D HA -0.153 4.487 4.640 0.001 0.000 0.212 74 D C 2.191 178.515 176.300 0.040 0.000 0.968 74 D CA 1.648 55.679 54.000 0.052 0.000 0.882 74 D CB 0.470 41.282 40.800 0.019 0.000 0.918 74 D HN 0.405 nan 8.370 nan 0.000 0.503 75 S N -1.007 114.719 115.700 0.043 0.000 2.478 75 S HA 0.031 4.501 4.470 0.001 0.000 0.222 75 S C 0.831 175.407 174.600 -0.039 0.000 1.008 75 S CA -0.324 57.870 58.200 -0.010 0.000 0.928 75 S CB 0.037 63.220 63.200 -0.028 0.000 0.781 75 S HN -0.078 nan 8.310 nan 0.000 0.518 76 V N 2.934 122.844 119.914 -0.007 0.000 2.585 76 V HA 0.212 4.332 4.120 0.001 0.000 0.296 76 V C 0.224 176.300 176.094 -0.029 0.000 1.035 76 V CA -0.069 62.211 62.300 -0.034 0.000 1.084 76 V CB 0.504 32.342 31.823 0.024 0.000 0.953 76 V HN 0.459 nan 8.190 nan 0.000 0.483 77 I N 5.228 125.746 120.570 -0.086 0.000 2.291 77 I HA 0.192 4.363 4.170 0.001 0.000 0.292 77 I C 0.777 176.939 176.117 0.075 0.000 1.064 77 I CA -0.067 61.215 61.300 -0.031 0.000 1.269 77 I CB 0.947 38.870 38.000 -0.129 0.000 1.418 77 I HN 0.727 nan 8.210 nan 0.000 0.485 78 T N 5.661 120.260 114.554 0.075 0.000 2.856 78 T HA 0.697 5.048 4.350 0.001 0.000 0.292 78 T C -0.459 174.293 174.700 0.086 0.000 0.980 78 T CA -0.625 61.526 62.100 0.085 0.000 1.091 78 T CB 1.184 70.096 68.868 0.073 0.000 0.936 78 T HN 0.364 nan 8.240 nan 0.000 0.503 79 L N 2.961 124.228 121.223 0.074 0.000 2.431 79 L HA 0.384 4.725 4.340 0.001 0.000 0.266 79 L C 1.313 178.201 176.870 0.029 0.000 0.978 79 L CA -1.049 53.819 54.840 0.047 0.000 0.822 79 L CB 2.525 44.598 42.059 0.023 0.000 1.310 79 L HN 0.912 nan 8.230 nan 0.000 0.409 80 S N -0.460 115.260 115.700 0.033 0.000 2.515 80 S HA 0.007 4.477 4.470 0.001 0.000 0.231 80 S C 0.261 174.885 174.600 0.040 0.000 0.987 80 S CA 0.383 58.607 58.200 0.040 0.000 0.936 80 S CB -0.048 63.177 63.200 0.042 0.000 0.766 80 S HN 0.799 nan 8.310 nan 0.000 0.528 81 D N -0.118 120.288 120.400 0.010 0.000 2.720 81 D HA 0.150 4.790 4.640 0.001 0.000 0.239 81 D C -2.967 173.297 176.300 -0.060 0.000 1.218 81 D CA -1.033 52.980 54.000 0.021 0.000 0.748 81 D CB 1.728 42.579 40.800 0.084 0.000 1.387 81 D HN -0.088 nan 8.370 nan 0.000 0.438 82 P HA 0.073 nan 4.420 nan 0.000 0.253 82 P C 1.037 178.279 177.300 -0.096 0.000 1.260 82 P CA 0.053 63.041 63.100 -0.187 0.000 0.800 82 P CB 0.370 31.926 31.700 -0.240 0.000 1.162 83 K N 1.452 121.846 120.400 -0.010 0.000 2.074 83 K HA -0.165 4.156 4.320 0.001 0.000 0.209 83 K C 1.357 177.953 176.600 -0.006 0.000 1.048 83 K CA 1.361 57.660 56.287 0.021 0.000 0.926 83 K CB -0.038 32.495 32.500 0.054 0.000 0.713 83 K HN -0.029 nan 8.250 nan 0.000 0.444 84 E N 0.501 120.689 120.200 -0.020 0.000 2.502 84 E HA 0.044 4.395 4.350 0.001 0.000 0.194 84 E C 0.175 176.753 176.600 -0.035 0.000 1.062 84 E CA 0.182 56.578 56.400 -0.006 0.000 0.867 84 E CB 0.051 29.766 29.700 0.025 0.000 0.888 84 E HN 0.408 nan 8.360 nan 0.000 0.510 85 I N 3.462 123.947 120.570 -0.141 0.000 2.471 85 I HA 0.063 4.234 4.170 0.001 0.000 0.286 85 I C -2.049 174.022 176.117 -0.076 0.000 1.079 85 I CA -1.812 59.347 61.300 -0.235 0.000 1.398 85 I CB 0.572 38.282 38.000 -0.483 0.000 1.403 85 I HN -0.267 nan 8.210 nan 0.000 0.530 86 P HA 0.073 nan 4.420 nan 0.000 0.272 86 P C -0.966 176.357 177.300 0.038 0.000 1.223 86 P CA -0.343 62.776 63.100 0.031 0.000 0.784 86 P CB 0.416 32.151 31.700 0.059 0.000 0.923 87 D N 1.411 121.838 120.400 0.044 0.000 2.423 87 D HA -0.059 4.581 4.640 0.001 0.000 0.238 87 D C 0.972 177.321 176.300 0.082 0.000 1.142 87 D CA 0.498 54.529 54.000 0.052 0.000 0.884 87 D CB -0.289 40.531 40.800 0.032 0.000 1.199 87 D HN 0.520 nan 8.370 nan 0.000 0.438 88 N N 0.487 119.264 118.700 0.128 0.000 2.714 88 N HA -0.288 4.453 4.740 0.001 0.000 0.253 88 N C -0.101 175.491 175.510 0.137 0.000 1.024 88 N CA 0.615 53.788 53.050 0.204 0.000 0.726 88 N CB -0.539 38.085 38.487 0.229 0.000 0.908 88 N HN 0.392 nan 8.380 nan 0.000 0.542 89 S N -1.985 113.790 115.700 0.124 0.000 2.728 89 S HA 0.231 4.702 4.470 0.001 0.000 0.257 89 S C 0.078 174.748 174.600 0.116 0.000 1.060 89 S CA -0.077 58.188 58.200 0.108 0.000 1.126 89 S CB 0.877 64.142 63.200 0.108 0.000 1.099 89 S HN 0.064 nan 8.310 nan 0.000 0.617 90 V N 2.817 122.800 119.914 0.115 0.000 2.483 90 V HA 0.446 4.567 4.120 0.001 0.000 0.295 90 V C 0.108 176.246 176.094 0.073 0.000 1.035 90 V CA -0.577 61.796 62.300 0.121 0.000 0.896 90 V CB 1.810 33.704 31.823 0.118 0.000 0.986 90 V HN 0.266 nan 8.190 nan 0.000 0.447 91 D N 2.505 122.945 120.400 0.066 0.000 2.269 91 D HA 0.134 4.775 4.640 0.001 0.000 0.220 91 D C -0.107 175.992 176.300 -0.334 0.000 0.962 91 D CA 1.525 55.452 54.000 -0.121 0.000 0.884 91 D CB 0.446 41.241 40.800 -0.008 0.000 1.023 91 D HN 0.426 nan 8.370 nan 0.000 0.484 92 F N 0.214 120.255 119.950 0.151 0.000 2.565 92 F HA 0.476 5.003 4.527 0.001 0.000 0.313 92 F C -0.128 175.748 175.800 0.126 0.000 1.091 92 F CA -0.900 57.198 58.000 0.163 0.000 0.915 92 F CB 2.203 41.392 39.000 0.314 0.000 1.208 92 F HN -0.348 nan 8.300 nan 0.000 0.453 93 I N 3.949 124.675 120.570 0.260 0.000 2.433 93 I HA 0.407 4.577 4.170 0.001 0.000 0.292 93 I C -1.347 174.784 176.117 0.023 0.000 1.001 93 I CA -0.953 60.412 61.300 0.107 0.000 1.119 93 I CB 2.070 40.120 38.000 0.084 0.000 1.289 93 I HN 0.348 nan 8.210 nan 0.000 0.438 94 L N 6.983 128.164 121.223 -0.070 0.000 2.313 94 L HA 0.564 4.904 4.340 0.001 0.000 0.283 94 L C -1.535 175.191 176.870 -0.241 0.000 1.013 94 L CA 0.104 54.896 54.840 -0.080 0.000 0.816 94 L CB 1.033 43.087 42.059 -0.009 0.000 1.236 94 L HN 0.291 nan 8.230 nan 0.000 0.419 95 F N 5.089 125.031 119.950 -0.013 0.000 2.359 95 F HA 0.602 5.129 4.527 0.001 0.000 0.369 95 F C 0.494 176.258 175.800 -0.060 0.000 1.084 95 F CA -0.523 57.490 58.000 0.022 0.000 1.096 95 F CB 1.389 40.412 39.000 0.038 0.000 1.335 95 F HN 0.622 nan 8.300 nan 0.000 0.457 96 A N 3.441 126.292 122.820 0.050 0.000 2.391 96 A HA 0.365 4.686 4.320 0.001 0.000 0.316 96 A C 0.649 178.308 177.584 0.126 0.000 1.381 96 A CA -0.481 51.505 52.037 -0.085 0.000 0.998 96 A CB -0.313 18.449 19.000 -0.396 0.000 1.147 96 A HN 0.800 nan 8.150 nan 0.000 0.545 97 N N 1.293 120.095 118.700 0.171 0.000 2.725 97 N HA -0.221 4.519 4.740 0.001 0.000 0.249 97 N C 0.931 176.631 175.510 0.318 0.000 1.103 97 N CA 1.594 54.861 53.050 0.362 0.000 0.707 97 N CB -1.419 37.313 38.487 0.408 0.000 1.043 97 N HN 1.006 nan 8.380 nan 0.000 0.553 98 S N -1.871 113.987 115.700 0.264 0.000 2.613 98 S HA 0.143 4.614 4.470 0.001 0.000 0.235 98 S C 1.341 175.984 174.600 0.072 0.000 1.073 98 S CA -0.190 58.109 58.200 0.165 0.000 0.899 98 S CB -0.182 63.197 63.200 0.299 0.000 0.818 98 S HN 0.202 nan 8.310 nan 0.000 0.484 99 F N 5.189 125.163 119.950 0.039 0.000 2.186 99 F HA -0.053 4.475 4.527 0.001 0.000 0.299 99 F C 2.687 178.343 175.800 -0.239 0.000 1.090 99 F CA 1.879 59.790 58.000 -0.150 0.000 1.307 99 F CB -0.399 38.478 39.000 -0.204 0.000 1.019 99 F HN 0.435 nan 8.300 nan 0.000 0.489 100 H N -0.801 118.246 119.070 -0.038 0.000 2.387 100 H HA -0.127 4.430 4.556 0.001 0.000 0.299 100 H C 0.819 176.000 175.328 -0.245 0.000 1.099 100 H CA 1.563 57.515 56.048 -0.160 0.000 1.315 100 H CB -1.068 28.703 29.762 0.015 0.000 1.380 100 H HN 0.396 nan 8.280 nan 0.000 0.513 101 D N -0.288 119.862 120.400 -0.417 0.000 2.424 101 D HA 0.126 4.767 4.640 0.001 0.000 0.220 101 D C 0.595 176.731 176.300 -0.274 0.000 1.150 101 D CA -0.478 53.362 54.000 -0.268 0.000 0.831 101 D CB -0.365 40.339 40.800 -0.159 0.000 0.981 101 D HN 0.237 nan 8.370 nan 0.000 0.500 102 M N 1.211 120.582 119.600 -0.382 0.000 2.228 102 M HA 0.086 4.567 4.480 0.001 0.000 0.351 102 M C -0.474 175.636 176.300 -0.315 0.000 1.233 102 M CA -0.230 54.887 55.300 -0.305 0.000 1.129 102 M CB 0.591 32.982 32.600 -0.350 0.000 1.604 102 M HN -0.158 nan 8.290 nan 0.000 0.457 103 D N 3.227 123.526 120.400 -0.168 0.000 2.400 103 D HA 0.009 4.650 4.640 0.001 0.000 0.238 103 D C -0.316 175.906 176.300 -0.131 0.000 1.157 103 D CA 0.756 54.678 54.000 -0.130 0.000 0.889 103 D CB 0.380 41.151 40.800 -0.048 0.000 1.199 103 D HN 0.572 nan 8.370 nan 0.000 0.436 104 D N 1.012 121.349 120.400 -0.105 0.000 2.803 104 D HA -0.193 4.447 4.640 0.001 0.000 0.233 104 D C 0.883 177.136 176.300 -0.079 0.000 1.182 104 D CA 0.524 54.502 54.000 -0.037 0.000 0.726 104 D CB -0.434 40.392 40.800 0.043 0.000 0.987 104 D HN 0.488 nan 8.370 nan 0.000 0.412 105 K N -0.023 120.202 120.400 -0.291 0.000 2.063 105 K HA -0.181 4.140 4.320 0.001 0.000 0.208 105 K C 2.108 178.634 176.600 -0.123 0.000 1.048 105 K CA 0.948 56.918 56.287 -0.527 0.000 0.928 105 K CB 0.061 31.738 32.500 -1.372 0.000 0.713 105 K HN 0.292 nan 8.250 nan 0.000 0.442 106 Q N -0.214 119.646 119.800 0.101 0.000 2.119 106 Q HA -0.187 4.153 4.340 0.001 0.000 0.201 106 Q C 2.080 178.174 176.000 0.157 0.000 0.972 106 Q CA 1.559 57.488 55.803 0.209 0.000 0.847 106 Q CB -0.404 28.471 28.738 0.229 0.000 0.903 106 Q HN 0.539 nan 8.270 nan 0.000 0.433 107 H N 0.673 119.780 119.070 0.061 0.000 2.423 107 H HA -0.037 4.519 4.556 0.001 0.000 0.297 107 H C 1.864 177.259 175.328 0.112 0.000 1.075 107 H CA 1.301 57.396 56.048 0.079 0.000 1.342 107 H CB 0.093 29.895 29.762 0.066 0.000 1.395 107 H HN -0.047 nan 8.280 nan 0.000 0.530 108 V N 0.736 120.662 119.914 0.021 0.000 2.295 108 V HA -0.234 3.886 4.120 0.001 0.000 0.246 108 V C 2.455 178.560 176.094 0.018 0.000 1.049 108 V CA 1.628 63.935 62.300 0.012 0.000 1.024 108 V CB -0.455 31.357 31.823 -0.018 0.000 0.648 108 V HN 0.459 nan 8.190 nan 0.000 0.447 109 I N 0.296 120.852 120.570 -0.023 0.000 2.286 109 I HA -0.199 3.971 4.170 0.001 0.000 0.248 109 I C 2.729 178.881 176.117 0.058 0.000 1.115 109 I CA 2.061 63.322 61.300 -0.065 0.000 1.392 109 I CB -1.300 36.641 38.000 -0.098 0.000 1.065 109 I HN 0.426 nan 8.210 nan 0.000 0.418 110 S N 0.453 116.183 115.700 0.050 0.000 2.382 110 S HA -0.175 4.295 4.470 0.001 0.000 0.228 110 S C 1.839 176.475 174.600 0.061 0.000 1.027 110 S CA 1.223 59.461 58.200 0.064 0.000 0.991 110 S CB -0.047 63.190 63.200 0.061 0.000 0.823 110 S HN 0.372 nan 8.310 nan 0.000 0.469 111 E N 0.612 120.809 120.200 -0.005 0.000 2.152 111 E HA -0.029 4.321 4.350 0.001 0.000 0.192 111 E C 2.281 178.982 176.600 0.169 0.000 0.983 111 E CA 0.842 57.263 56.400 0.035 0.000 0.818 111 E CB -0.516 29.149 29.700 -0.058 0.000 0.758 111 E HN 0.441 nan 8.360 nan 0.000 0.467 112 V N 1.794 121.857 119.914 0.248 0.000 2.295 112 V HA -0.271 3.849 4.120 0.001 0.000 0.246 112 V C 2.260 178.541 176.094 0.311 0.000 1.049 112 V CA 1.862 64.359 62.300 0.327 0.000 1.024 112 V CB -0.391 31.663 31.823 0.384 0.000 0.648 112 V HN 0.218 nan 8.190 nan 0.000 0.447 113 K N -0.371 120.204 120.400 0.291 0.000 2.152 113 K HA -0.216 4.105 4.320 0.001 0.000 0.206 113 K C 2.369 179.150 176.600 0.302 0.000 1.048 113 K CA 1.541 57.986 56.287 0.263 0.000 0.933 113 K CB -0.227 32.389 32.500 0.194 0.000 0.721 113 K HN 0.351 nan 8.250 nan 0.000 0.447 114 R N 1.596 122.245 120.500 0.250 0.000 2.075 114 R HA -0.055 4.285 4.340 0.001 0.000 0.226 114 R C 2.286 178.736 176.300 0.250 0.000 1.114 114 R CA 1.276 57.513 56.100 0.227 0.000 0.972 114 R CB -0.103 30.271 30.300 0.123 0.000 0.869 114 R HN 0.310 nan 8.270 nan 0.000 0.437 115 I N -0.775 119.918 120.570 0.205 0.000 3.030 115 I HA 0.111 4.282 4.170 0.001 0.000 0.270 115 I C 0.297 176.534 176.117 0.200 0.000 1.211 115 I CA -0.178 61.214 61.300 0.153 0.000 1.479 115 I CB 0.012 38.048 38.000 0.060 0.000 1.105 115 I HN -0.017 nan 8.210 nan 0.000 0.447 116 L N 3.057 124.431 121.223 0.253 0.000 2.331 116 L HA 0.297 4.638 4.340 0.001 0.000 0.278 116 L C 0.314 177.312 176.870 0.212 0.000 1.106 116 L CA -0.003 54.959 54.840 0.204 0.000 0.824 116 L CB 0.513 42.702 42.059 0.217 0.000 1.142 116 L HN 0.100 nan 8.230 nan 0.000 0.443 117 K N 3.454 123.936 120.400 0.137 0.000 2.336 117 K HA 0.011 4.332 4.320 0.001 0.000 0.262 117 K C 0.483 177.103 176.600 0.033 0.000 0.992 117 K CA -0.421 55.934 56.287 0.113 0.000 0.927 117 K CB 0.412 32.931 32.500 0.031 0.000 0.956 117 K HN 0.592 nan 8.250 nan 0.000 0.495 118 D N 1.680 122.091 120.400 0.019 0.000 2.158 118 D HA -0.173 4.467 4.640 0.001 0.000 0.197 118 D C 1.016 177.284 176.300 -0.053 0.000 0.995 118 D CA 1.518 55.498 54.000 -0.032 0.000 0.846 118 D CB -0.058 40.736 40.800 -0.011 0.000 0.941 118 D HN 0.600 nan 8.370 nan 0.000 0.456 119 D N 0.143 120.509 120.400 -0.057 0.000 2.325 119 D HA 0.065 4.706 4.640 0.001 0.000 0.225 119 D C 1.133 177.367 176.300 -0.109 0.000 1.096 119 D CA -0.123 53.834 54.000 -0.072 0.000 0.844 119 D CB -0.199 40.559 40.800 -0.069 0.000 0.925 119 D HN -0.020 nan 8.370 nan 0.000 0.513 120 G N 0.262 109.005 108.800 -0.096 0.000 2.616 120 G HA2 0.391 4.352 3.960 0.001 0.000 0.268 120 G HA3 0.391 4.352 3.960 0.001 0.000 0.268 120 G C 0.042 174.863 174.900 -0.131 0.000 1.213 120 G CA -0.564 44.436 45.100 -0.166 0.000 0.926 120 G HN -0.043 nan 8.290 nan 0.000 0.523 121 R N -1.297 119.079 120.500 -0.207 0.000 2.744 121 R HA 0.532 4.873 4.340 0.001 0.000 0.279 121 R C -1.352 175.002 176.300 0.090 0.000 0.977 121 R CA -0.772 55.310 56.100 -0.029 0.000 0.906 121 R CB 2.002 32.280 30.300 -0.036 0.000 1.197 121 R HN 0.302 nan 8.270 nan 0.000 0.463 122 V N 3.835 123.797 119.914 0.080 0.000 2.459 122 V HA 0.519 4.639 4.120 0.001 0.000 0.295 122 V C 0.153 176.229 176.094 -0.030 0.000 1.029 122 V CA -0.660 61.651 62.300 0.017 0.000 0.874 122 V CB 1.904 33.618 31.823 -0.182 0.000 0.985 122 V HN 0.528 nan 8.190 nan 0.000 0.438 123 I N 5.765 126.341 120.570 0.010 0.000 2.362 123 I HA 0.462 4.633 4.170 0.001 0.000 0.289 123 I C -0.857 175.213 176.117 -0.078 0.000 0.994 123 I CA -0.521 60.771 61.300 -0.014 0.000 1.158 123 I CB 1.695 39.703 38.000 0.014 0.000 1.315 123 I HN 0.307 nan 8.210 nan 0.000 0.451 124 I N 7.525 127.971 120.570 -0.206 0.000 2.378 124 I HA 0.476 4.647 4.170 0.001 0.000 0.291 124 I C -0.163 175.689 176.117 -0.441 0.000 0.992 124 I CA -0.535 60.526 61.300 -0.399 0.000 1.154 124 I CB 1.655 39.189 38.000 -0.776 0.000 1.315 124 I HN 0.433 nan 8.210 nan 0.000 0.448 125 I N 5.516 125.845 120.570 -0.401 0.000 2.447 125 I HA 0.410 4.581 4.170 0.001 0.000 0.287 125 I C -0.741 175.114 176.117 -0.436 0.000 1.023 125 I CA -0.245 60.766 61.300 -0.482 0.000 1.083 125 I CB 2.148 39.957 38.000 -0.319 0.000 1.245 125 I HN 0.432 nan 8.210 nan 0.000 0.434 126 D N 4.017 123.984 120.400 -0.722 0.000 2.615 126 D HA 0.333 4.974 4.640 0.001 0.000 0.267 126 D C -1.438 174.592 176.300 -0.449 0.000 1.236 126 D CA -0.429 53.336 54.000 -0.392 0.000 0.839 126 D CB 1.778 42.506 40.800 -0.121 0.000 1.380 126 D HN 0.126 nan 8.370 nan 0.000 0.433 127 W N 1.604 122.780 121.300 -0.208 0.000 2.193 127 W HA 0.247 4.907 4.660 0.001 0.000 0.338 127 W C 1.323 177.859 176.519 0.028 0.000 1.310 127 W CA -0.065 57.111 57.345 -0.283 0.000 1.243 127 W CB 0.410 29.715 29.460 -0.259 0.000 1.165 127 W HN -0.039 nan 8.180 nan 0.000 0.566 128 R N 1.994 122.689 120.500 0.325 0.000 2.539 128 R HA 0.083 4.424 4.340 0.001 0.000 0.275 128 R C 0.374 176.807 176.300 0.221 0.000 1.077 128 R CA -0.609 55.691 56.100 0.334 0.000 1.097 128 R CB 0.507 30.946 30.300 0.231 0.000 1.018 128 R HN 0.345 nan 8.270 nan 0.000 0.483 129 K N 3.028 123.517 120.400 0.149 0.000 2.737 129 K HA 0.028 4.349 4.320 0.001 0.000 0.251 129 K C -0.773 175.856 176.600 0.048 0.000 1.280 129 K CA 0.375 56.712 56.287 0.084 0.000 1.219 129 K CB 0.018 32.554 32.500 0.060 0.000 1.587 129 K HN 0.478 nan 8.250 nan 0.000 0.279 130 E N -0.002 120.233 120.200 0.058 0.000 2.429 130 E HA 0.178 4.529 4.350 0.001 0.000 0.276 130 E C -1.179 175.437 176.600 0.026 0.000 0.953 130 E CA -1.050 55.376 56.400 0.044 0.000 0.787 130 E CB 1.086 30.828 29.700 0.069 0.000 1.307 130 E HN 0.124 nan 8.360 nan 0.000 0.458 131 N N 1.434 120.140 118.700 0.010 0.000 2.431 131 N HA 0.009 4.750 4.740 0.001 0.000 0.265 131 N C 0.270 175.781 175.510 0.000 0.000 1.184 131 N CA 0.436 53.476 53.050 -0.015 0.000 0.943 131 N CB 0.889 39.364 38.487 -0.020 0.000 1.080 131 N HN 0.607 nan 8.380 nan 0.000 0.477 132 T N -0.252 114.278 114.554 -0.040 0.000 2.990 132 T HA 0.281 4.632 4.350 0.001 0.000 0.250 132 T C 1.205 175.801 174.700 -0.174 0.000 1.041 132 T CA 0.630 62.693 62.100 -0.060 0.000 1.010 132 T CB 0.540 69.384 68.868 -0.040 0.000 1.003 132 T HN 0.543 nan 8.240 nan 0.000 0.499 133 G N 2.440 111.145 108.800 -0.159 0.000 2.956 133 G HA2 -0.196 3.765 3.960 0.001 0.000 0.210 133 G HA3 -0.196 3.765 3.960 0.001 0.000 0.210 133 G C 0.084 174.871 174.900 -0.189 0.000 1.316 133 G CA -0.099 44.914 45.100 -0.145 0.000 0.819 133 G HN 1.039 nan 8.290 nan 0.000 0.544 134 I N -0.565 119.850 120.570 -0.260 0.000 3.062 134 I HA 0.819 4.989 4.170 0.001 0.000 0.318 134 I C 1.092 176.919 176.117 -0.484 0.000 1.026 134 I CA -0.093 61.045 61.300 -0.270 0.000 1.096 134 I CB 1.470 39.362 38.000 -0.181 0.000 1.348 134 I HN 2.075 nan 8.210 nan 0.000 0.543 135 G N 2.223 110.683 108.800 -0.566 0.000 2.627 135 G HA2 -0.061 3.900 3.960 0.001 0.000 0.214 135 G HA3 -0.061 3.900 3.960 0.001 0.000 0.214 135 G C -2.936 171.495 174.900 -0.781 0.000 1.331 135 G CA -0.368 44.029 45.100 -1.173 0.000 0.891 135 G HN 0.787 nan 8.290 nan 0.000 0.539 136 P HA 0.528 nan 4.420 nan 0.000 0.280 136 P C -2.679 174.408 177.300 -0.354 0.000 1.272 136 P CA -1.376 61.447 63.100 -0.462 0.000 0.819 136 P CB 0.152 31.638 31.700 -0.356 0.000 1.122 137 P HA -0.062 nan 4.420 nan 0.000 0.264 137 P C 0.945 178.159 177.300 -0.144 0.000 1.179 137 P CA 0.053 63.065 63.100 -0.146 0.000 0.763 137 P CB 0.196 31.842 31.700 -0.090 0.000 0.806 138 L N 3.737 124.892 121.223 -0.113 0.000 2.201 138 L HA -0.146 4.195 4.340 0.001 0.000 0.212 138 L C 1.953 178.789 176.870 -0.057 0.000 1.105 138 L CA 2.017 56.805 54.840 -0.087 0.000 0.775 138 L CB -1.158 40.864 42.059 -0.063 0.000 0.913 138 L HN 0.368 nan 8.230 nan 0.000 0.440 139 S N -1.009 114.662 115.700 -0.047 0.000 2.423 139 S HA -0.136 4.335 4.470 0.001 0.000 0.231 139 S C 1.896 176.486 174.600 -0.017 0.000 1.014 139 S CA 1.109 59.294 58.200 -0.025 0.000 0.965 139 S CB -0.722 62.466 63.200 -0.020 0.000 0.785 139 S HN 0.362 nan 8.310 nan 0.000 0.495 140 I N 1.444 121.996 120.570 -0.029 0.000 3.251 140 I HA 0.216 4.387 4.170 0.001 0.000 0.277 140 I C 0.824 176.909 176.117 -0.053 0.000 1.268 140 I CA -0.576 60.724 61.300 -0.000 0.000 1.449 140 I CB -0.387 37.645 38.000 0.053 0.000 1.083 140 I HN 0.092 nan 8.210 nan 0.000 0.464 141 R N 0.269 120.707 120.500 -0.103 0.000 2.539 141 R HA 0.479 4.820 4.340 0.001 0.000 0.275 141 R C -0.414 175.897 176.300 0.017 0.000 1.077 141 R CA 0.131 56.163 56.100 -0.114 0.000 1.097 141 R CB 0.689 30.957 30.300 -0.053 0.000 1.018 141 R HN 0.137 nan 8.270 nan 0.000 0.483 142 M N 1.446 121.110 119.600 0.107 0.000 2.602 142 M HA 0.248 4.729 4.480 0.001 0.000 0.312 142 M C -0.819 175.699 176.300 0.363 0.000 1.181 142 M CA -0.898 54.508 55.300 0.177 0.000 0.910 142 M CB 2.238 34.869 32.600 0.052 0.000 1.723 142 M HN 0.659 nan 8.290 nan 0.000 0.459 143 D N -0.373 120.181 120.400 0.258 0.000 2.616 143 D HA 0.177 4.818 4.640 0.001 0.000 0.260 143 D C 0.571 176.964 176.300 0.154 0.000 1.158 143 D CA -0.552 53.509 54.000 0.103 0.000 1.085 143 D CB 0.404 41.155 40.800 -0.081 0.000 1.222 143 D HN 0.740 nan 8.370 nan 0.000 0.626 144 E N -0.228 119.841 120.200 -0.217 0.000 2.085 144 E HA -0.291 4.060 4.350 0.001 0.000 0.194 144 E C 1.698 178.357 176.600 0.099 0.000 0.994 144 E CA 1.221 57.595 56.400 -0.042 0.000 0.801 144 E CB 0.003 29.576 29.700 -0.212 0.000 0.743 144 E HN 0.447 nan 8.360 nan 0.000 0.453 145 K N 0.104 120.524 120.400 0.034 0.000 2.147 145 K HA -0.170 4.150 4.320 0.001 0.000 0.205 145 K C 1.539 178.198 176.600 0.099 0.000 1.049 145 K CA 1.715 58.032 56.287 0.050 0.000 0.936 145 K CB 0.060 32.565 32.500 0.008 0.000 0.722 145 K HN 0.157 nan 8.250 nan 0.000 0.446 146 D N -0.259 120.222 120.400 0.135 0.000 2.117 146 D HA -0.151 4.490 4.640 0.001 0.000 0.198 146 D C 1.742 178.201 176.300 0.264 0.000 0.982 146 D CA 1.151 55.247 54.000 0.160 0.000 0.828 146 D CB -0.278 40.610 40.800 0.146 0.000 0.967 146 D HN 0.267 nan 8.370 nan 0.000 0.464 147 Y N 0.321 120.785 120.300 0.273 0.000 2.181 147 Y HA -0.106 4.445 4.550 0.001 0.000 0.288 147 Y C 2.235 178.328 175.900 0.321 0.000 1.146 147 Y CA 0.808 59.097 58.100 0.314 0.000 1.164 147 Y CB -0.073 38.467 38.460 0.133 0.000 0.982 147 Y HN -0.091 nan 8.280 nan 0.000 0.515 148 M N -0.630 119.169 119.600 0.332 0.000 2.659 148 M HA 0.076 4.557 4.480 0.001 0.000 0.243 148 M C 2.043 178.445 176.300 0.170 0.000 1.111 148 M CA 0.582 56.029 55.300 0.246 0.000 1.070 148 M CB -1.496 31.196 32.600 0.153 0.000 1.525 148 M HN 0.297 nan 8.290 nan 0.000 0.517 149 G N -1.177 107.692 108.800 0.114 0.000 2.411 149 G HA2 -0.148 3.813 3.960 0.001 0.000 0.213 149 G HA3 -0.148 3.813 3.960 0.001 0.000 0.213 149 G C 1.285 176.100 174.900 -0.142 0.000 1.166 149 G CA 0.024 45.080 45.100 -0.074 0.000 0.802 149 G HN 0.442 nan 8.290 nan 0.000 0.533 150 W N 0.137 121.465 121.300 0.048 0.000 2.409 150 W HA 0.258 4.918 4.660 0.001 0.000 0.299 150 W C 1.070 177.454 176.519 -0.224 0.000 1.203 150 W CA -0.175 57.118 57.345 -0.087 0.000 1.298 150 W CB -0.257 29.139 29.460 -0.107 0.000 1.127 150 W HN 0.019 nan 8.180 nan 0.000 0.528 151 F N 1.553 121.608 119.950 0.175 0.000 2.913 151 F HA 0.057 4.585 4.527 0.001 0.000 0.306 151 F C 1.913 177.882 175.800 0.282 0.000 1.205 151 F CA 0.122 58.186 58.000 0.106 0.000 1.359 151 F CB -0.727 38.173 39.000 -0.167 0.000 1.260 151 F HN -0.162 nan 8.300 nan 0.000 0.545 152 S N -1.609 114.265 115.700 0.291 0.000 2.481 152 S HA -0.161 4.309 4.470 0.001 0.000 0.231 152 S C 1.283 176.001 174.600 0.196 0.000 0.996 152 S CA 0.832 59.150 58.200 0.197 0.000 0.942 152 S CB -0.469 62.777 63.200 0.077 0.000 0.768 152 S HN 0.503 nan 8.310 nan 0.000 0.520 153 N N 0.188 119.042 118.700 0.258 0.000 2.313 153 N HA 0.377 5.118 4.740 0.001 0.000 0.207 153 N C -0.904 174.508 175.510 -0.163 0.000 1.141 153 N CA -0.075 52.984 53.050 0.016 0.000 0.830 153 N CB 0.131 38.550 38.487 -0.113 0.000 1.008 153 N HN 0.386 nan 8.380 nan 0.000 0.481 154 F N -0.559 119.449 119.950 0.096 0.000 2.631 154 F HA 0.604 5.131 4.527 0.001 0.000 0.328 154 F C 0.007 175.843 175.800 0.060 0.000 1.067 154 F CA -1.282 56.770 58.000 0.087 0.000 0.969 154 F CB 1.245 40.327 39.000 0.136 0.000 1.332 154 F HN -0.323 nan 8.300 nan 0.000 0.490 155 V N -0.958 119.099 119.914 0.239 0.000 3.007 155 V HA 0.675 4.796 4.120 0.001 0.000 0.311 155 V C -0.934 175.226 176.094 0.109 0.000 1.120 155 V CA -1.167 61.213 62.300 0.133 0.000 0.980 155 V CB 1.225 33.092 31.823 0.073 0.000 1.033 155 V HN 0.504 nan 8.190 nan 0.000 0.429 156 V N 2.042 121.995 119.914 0.065 0.000 2.555 156 V HA 0.260 4.381 4.120 0.001 0.000 0.286 156 V C 1.168 177.285 176.094 0.037 0.000 1.044 156 V CA 0.510 62.833 62.300 0.038 0.000 1.026 156 V CB 0.920 32.753 31.823 0.015 0.000 0.981 156 V HN 1.165 nan 8.190 nan 0.000 0.480 157 E N 3.396 123.619 120.200 0.038 0.000 2.330 157 E HA 0.164 4.514 4.350 0.001 0.000 0.200 157 E C 0.148 176.767 176.600 0.033 0.000 0.922 157 E CA 0.327 56.747 56.400 0.033 0.000 0.935 157 E CB 0.617 30.337 29.700 0.034 0.000 0.917 157 E HN 0.740 nan 8.360 nan 0.000 0.491 158 K N -0.180 120.250 120.400 0.050 0.000 2.536 158 K HA 0.501 4.822 4.320 0.001 0.000 0.269 158 K C -0.937 175.729 176.600 0.110 0.000 0.965 158 K CA -0.748 55.583 56.287 0.073 0.000 0.860 158 K CB 2.378 34.925 32.500 0.078 0.000 1.423 158 K HN -0.150 nan 8.250 nan 0.000 0.438 159 R N 0.721 121.288 120.500 0.113 0.000 2.873 159 R HA 0.681 5.021 4.340 0.001 0.000 0.264 159 R C -0.946 175.483 176.300 0.216 0.000 1.026 159 R CA -0.852 55.297 56.100 0.082 0.000 1.002 159 R CB 1.208 31.502 30.300 -0.010 0.000 1.174 159 R HN 0.638 nan 8.270 nan 0.000 0.488 160 F N -2.054 117.862 119.950 -0.057 0.000 2.817 160 F HA 0.467 4.994 4.527 0.001 0.000 0.317 160 F C -1.464 174.270 175.800 -0.110 0.000 1.168 160 F CA -1.308 56.642 58.000 -0.084 0.000 0.911 160 F CB 1.413 40.349 39.000 -0.107 0.000 1.337 160 F HN 0.183 nan 8.300 nan 0.000 0.464 161 N N 1.673 120.386 118.700 0.022 0.000 2.746 161 N HA 0.299 5.039 4.740 0.001 0.000 0.250 161 N C -2.457 172.974 175.510 -0.132 0.000 1.146 161 N CA -1.360 51.631 53.050 -0.097 0.000 0.828 161 N CB 1.629 40.091 38.487 -0.043 0.000 1.158 161 N HN 0.383 nan 8.380 nan 0.000 0.519 162 P HA -0.120 nan 4.420 nan 0.000 0.215 162 P C 0.788 177.979 177.300 -0.181 0.000 1.157 162 P CA 1.617 64.395 63.100 -0.537 0.000 0.868 162 P CB 0.391 31.688 31.700 -0.672 0.000 0.788 163 T N -6.903 107.567 114.554 -0.140 0.000 2.778 163 T HA 0.410 4.761 4.350 0.001 0.000 0.293 163 T C -2.359 172.271 174.700 -0.117 0.000 1.144 163 T CA -1.844 60.208 62.100 -0.080 0.000 1.010 163 T CB 1.161 70.017 68.868 -0.020 0.000 1.325 163 T HN -0.289 nan 8.240 nan 0.000 0.515 164 P HA 0.017 nan 4.420 nan 0.000 0.220 164 P C 0.519 177.651 177.300 -0.280 0.000 1.148 164 P CA 1.125 64.016 63.100 -0.349 0.000 0.803 164 P CB -0.231 31.120 31.700 -0.581 0.000 0.782 165 Y N -2.024 118.330 120.300 0.090 0.000 2.468 165 Y HA 0.182 4.733 4.550 0.001 0.000 0.268 165 Y C 1.374 177.184 175.900 -0.150 0.000 1.177 165 Y CA -0.203 57.933 58.100 0.059 0.000 1.265 165 Y CB -0.518 38.043 38.460 0.168 0.000 1.103 165 Y HN 0.091 nan 8.280 nan 0.000 0.522 166 H N -0.724 118.315 119.070 -0.052 0.000 2.894 166 H HA 0.465 5.022 4.556 0.001 0.000 0.368 166 H C -1.102 174.159 175.328 -0.112 0.000 1.181 166 H CA -1.069 54.860 56.048 -0.198 0.000 1.146 166 H CB 2.407 31.916 29.762 -0.422 0.000 1.839 166 H HN 0.024 nan 8.280 nan 0.000 0.557 167 F N -1.267 118.582 119.950 -0.167 0.000 2.640 167 F HA 0.803 5.331 4.527 0.001 0.000 0.324 167 F C -0.452 175.007 175.800 -0.569 0.000 1.077 167 F CA -1.011 56.793 58.000 -0.327 0.000 0.965 167 F CB 1.703 40.559 39.000 -0.240 0.000 1.351 167 F HN 0.563 nan 8.300 nan 0.000 0.487 168 G N 1.315 109.675 108.800 -0.733 0.000 2.719 168 G HA2 0.653 4.614 3.960 0.001 0.000 0.298 168 G HA3 0.653 4.614 3.960 0.001 0.000 0.298 168 G C -2.210 172.116 174.900 -0.956 0.000 1.411 168 G CA -0.989 43.195 45.100 -1.528 0.000 0.991 168 G HN 0.809 nan 8.290 nan 0.000 0.509 169 L N 0.945 121.890 121.223 -0.463 0.000 2.388 169 L HA 0.731 5.071 4.340 0.001 0.000 0.264 169 L C -0.644 176.272 176.870 0.076 0.000 0.998 169 L CA -1.324 53.445 54.840 -0.118 0.000 0.817 169 L CB 2.548 44.511 42.059 -0.159 0.000 1.338 169 L HN 0.258 nan 8.230 nan 0.000 0.414 170 V N 3.060 123.037 119.914 0.105 0.000 2.487 170 V HA 0.511 4.632 4.120 0.001 0.000 0.298 170 V C -0.562 175.546 176.094 0.024 0.000 1.028 170 V CA -0.468 61.869 62.300 0.063 0.000 0.860 170 V CB 2.049 33.906 31.823 0.057 0.000 0.991 170 V HN 0.364 nan 8.190 nan 0.000 0.427 171 L N 4.976 126.202 121.223 0.006 0.000 2.333 171 L HA 0.773 5.113 4.340 0.001 0.000 0.269 171 L C -0.194 176.771 176.870 0.158 0.000 1.010 171 L CA -0.322 54.545 54.840 0.044 0.000 0.818 171 L CB 2.026 44.022 42.059 -0.105 0.000 1.306 171 L HN 0.848 nan 8.230 nan 0.000 0.430 172 K N 1.072 121.617 120.400 0.242 0.000 2.512 172 K HA 0.681 5.001 4.320 0.001 0.000 0.263 172 K C -1.021 175.681 176.600 0.170 0.000 0.966 172 K CA -1.019 55.398 56.287 0.216 0.000 0.851 172 K CB 1.676 34.223 32.500 0.078 0.000 1.395 172 K HN 0.353 nan 8.250 nan 0.000 0.440 173 R N 1.686 122.151 120.500 -0.058 0.000 2.537 173 R HA 0.102 4.443 4.340 0.001 0.000 0.280 173 R C -0.325 175.868 176.300 -0.178 0.000 1.058 173 R CA -0.312 55.566 56.100 -0.369 0.000 1.057 173 R CB 0.403 30.488 30.300 -0.359 0.000 0.973 173 R HN 0.451 nan 8.270 nan 0.000 0.438 174 K N 2.090 122.381 120.400 -0.182 0.000 2.472 174 K HA -0.039 4.282 4.320 0.001 0.000 0.280 174 K C 0.571 177.123 176.600 -0.080 0.000 1.028 174 K CA 0.377 56.612 56.287 -0.087 0.000 1.045 174 K CB 0.231 32.690 32.500 -0.067 0.000 0.902 174 K HN 0.663 nan 8.250 nan 0.000 0.478 175 T N 1.528 116.054 114.554 -0.047 0.000 2.866 175 T HA 0.045 4.395 4.350 0.001 0.000 0.293 175 T C 0.375 175.058 174.700 -0.029 0.000 1.005 175 T CA 0.083 62.162 62.100 -0.035 0.000 1.162 175 T CB -0.032 68.820 68.868 -0.025 0.000 0.968 175 T HN 0.518 nan 8.240 nan 0.000 0.530 176 S N 1.854 117.545 115.700 -0.016 0.000 2.537 176 S HA 0.566 5.036 4.470 0.001 0.000 0.301 176 S C 0.468 175.066 174.600 -0.004 0.000 1.092 176 S CA -0.656 57.541 58.200 -0.006 0.000 1.048 176 S CB 2.112 65.322 63.200 0.017 0.000 1.053 176 S HN 0.769 nan 8.310 nan 0.000 0.501 177 E N 1.723 121.913 120.200 -0.017 0.000 2.465 177 E HA 0.213 4.564 4.350 0.001 0.000 0.209 177 E C 1.213 177.785 176.600 -0.046 0.000 0.951 177 E CA 0.029 56.413 56.400 -0.026 0.000 0.997 177 E CB 0.140 29.822 29.700 -0.030 0.000 1.025 177 E HN 0.878 nan 8.360 nan 0.000 0.500 178 G N 0.019 108.783 108.800 -0.060 0.000 2.467 178 G HA2 -0.046 3.915 3.960 0.001 0.000 0.243 178 G HA3 -0.046 3.915 3.960 0.001 0.000 0.243 178 G C -0.164 174.659 174.900 -0.129 0.000 1.521 178 G CA -0.266 44.753 45.100 -0.136 0.000 1.055 178 G HN 0.241 nan 8.290 nan 0.000 0.553 179 H N -2.026 117.016 119.070 -0.048 0.000 2.730 179 H HA 0.327 4.884 4.556 0.001 0.000 0.376 179 H C -0.544 174.690 175.328 -0.157 0.000 1.299 179 H CA 0.176 56.124 56.048 -0.168 0.000 1.447 179 H CB 0.744 30.286 29.762 -0.367 0.000 1.493 179 H HN 0.541 nan 8.280 nan 0.000 0.619 180 H N 0.768 119.726 119.070 -0.186 0.000 2.541 180 H HA 0.159 4.715 4.556 0.001 0.000 0.246 180 H C -0.001 175.191 175.328 -0.228 0.000 1.341 180 H CA -0.354 55.612 56.048 -0.138 0.000 1.469 180 H CB -0.141 29.598 29.762 -0.039 0.000 1.472 180 H HN 0.643 nan 8.280 nan 0.000 0.503 181 H N 1.673 120.630 119.070 -0.189 0.000 2.529 181 H HA -0.082 4.475 4.556 0.001 0.000 0.277 181 H C 0.539 175.610 175.328 -0.430 0.000 0.999 181 H CA 0.366 56.266 56.048 -0.246 0.000 1.256 181 H CB 0.024 29.676 29.762 -0.183 0.000 1.402 181 H HN 0.653 nan 8.280 nan 0.000 0.566 182 H N 2.518 121.277 119.070 -0.518 0.000 3.237 182 H HA -0.100 4.457 4.556 0.001 0.000 0.270 182 H C -0.204 174.893 175.328 -0.385 0.000 0.900 182 H CA 0.077 55.864 56.048 -0.435 0.000 1.415 182 H CB 0.090 29.584 29.762 -0.446 0.000 1.484 182 H HN 0.260 nan 8.280 nan 0.000 0.540 183 H N 5.174 123.978 119.070 -0.443 0.000 2.732 183 H HA 0.111 4.668 4.556 0.001 0.000 0.351 183 H C 0.256 175.346 175.328 -0.397 0.000 1.090 183 H CA 0.199 56.031 56.048 -0.360 0.000 1.431 183 H CB 0.522 30.175 29.762 -0.182 0.000 1.447 183 H HN 0.755 nan 8.280 nan 0.000 0.582 184 H N 0.000 119.107 119.070 0.061 0.000 2.539 184 H HA 0.000 4.557 4.556 0.001 0.000 0.296 184 H CA 0.000 56.069 56.048 0.035 0.000 1.023 184 H CB 0.000 29.810 29.762 0.080 0.000 1.292 184 H HN 0.000 nan 8.280 nan 0.000 0.496