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 1o5u_1_B DATA FIRST_RESID 2 DATA SEQUENCE EVKIEKPTPE KLKELSVEKW PIWEKEVSEF DWYYDTNETC YILEGKVEVT DATA SEQUENCE TEDGKKYVIE KGDLVTFPKG LRCRWKVLEP VRKHYNLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.472 176.600 -0.214 0.000 1.382 2 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 2 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 3 V N 2.569 122.177 119.914 -0.509 0.000 2.357 3 V HA 0.362 4.483 4.120 0.001 0.000 0.281 3 V C -0.622 175.084 176.094 -0.646 0.000 1.015 3 V CA -0.599 61.244 62.300 -0.760 0.000 0.827 3 V CB 1.152 32.310 31.823 -1.108 0.000 1.018 3 V HN 0.328 nan 8.190 nan 0.000 0.432 4 K N 5.543 125.680 120.400 -0.440 0.000 2.297 4 K HA 0.647 4.967 4.320 0.001 0.000 0.286 4 K C -0.989 175.447 176.600 -0.272 0.000 1.053 4 K CA -0.189 55.934 56.287 -0.274 0.000 0.940 4 K CB 0.623 33.020 32.500 -0.172 0.000 1.019 4 K HN 0.644 nan 8.250 nan 0.000 0.475 5 I N 4.416 124.876 120.570 -0.184 0.000 2.498 5 I HA 0.289 4.460 4.170 0.001 0.000 0.290 5 I C -0.649 175.434 176.117 -0.057 0.000 1.032 5 I CA -0.672 60.550 61.300 -0.130 0.000 1.073 5 I CB 1.996 39.925 38.000 -0.118 0.000 1.251 5 I HN 0.743 nan 8.210 nan 0.000 0.426 6 E N 4.522 124.708 120.200 -0.022 0.000 2.408 6 E HA 0.578 4.928 4.350 0.001 0.000 0.275 6 E C -1.536 175.085 176.600 0.035 0.000 0.935 6 E CA -1.240 55.162 56.400 0.004 0.000 0.775 6 E CB 1.995 31.696 29.700 0.002 0.000 1.277 6 E HN 0.181 nan 8.360 nan 0.000 0.455 7 K N 2.689 123.109 120.400 0.034 0.000 2.268 7 K HA 0.342 4.662 4.320 0.001 0.000 0.276 7 K C -2.266 174.360 176.600 0.043 0.000 1.080 7 K CA -2.012 54.308 56.287 0.055 0.000 0.910 7 K CB 0.986 33.510 32.500 0.039 0.000 1.163 7 K HN 0.383 nan 8.250 nan 0.000 0.465 8 P HA 0.077 nan 4.420 nan 0.000 0.278 8 P C -0.413 176.879 177.300 -0.014 0.000 1.238 8 P CA -0.561 62.541 63.100 0.004 0.000 0.794 8 P CB 0.779 32.462 31.700 -0.028 0.000 0.955 9 T N -0.455 114.082 114.554 -0.030 0.000 2.856 9 T HA 0.137 4.487 4.350 0.001 0.000 0.306 9 T C -1.705 172.958 174.700 -0.061 0.000 1.062 9 T CA -1.154 60.926 62.100 -0.035 0.000 1.083 9 T CB -0.416 68.432 68.868 -0.034 0.000 0.984 9 T HN 0.192 nan 8.240 nan 0.000 0.542 10 P HA -0.109 nan 4.420 nan 0.000 0.216 10 P C 1.519 178.762 177.300 -0.095 0.000 1.153 10 P CA 1.034 64.088 63.100 -0.077 0.000 0.858 10 P CB 0.088 31.757 31.700 -0.052 0.000 0.789 11 E N 0.272 120.428 120.200 -0.074 0.000 2.072 11 E HA -0.202 4.149 4.350 0.001 0.000 0.191 11 E C 2.009 178.553 176.600 -0.094 0.000 0.985 11 E CA 1.463 57.817 56.400 -0.077 0.000 0.801 11 E CB -0.615 29.052 29.700 -0.056 0.000 0.750 11 E HN 0.059 nan 8.360 nan 0.000 0.452 12 K N -0.013 120.332 120.400 -0.091 0.000 2.032 12 K HA -0.146 4.175 4.320 0.001 0.000 0.209 12 K C 2.191 178.698 176.600 -0.155 0.000 1.048 12 K CA 1.538 57.765 56.287 -0.100 0.000 0.927 12 K CB -0.328 32.126 32.500 -0.077 0.000 0.712 12 K HN 0.193 nan 8.250 nan 0.000 0.441 13 L N 1.028 122.126 121.223 -0.208 0.000 2.012 13 L HA -0.229 4.112 4.340 0.001 0.000 0.210 13 L C 2.808 179.490 176.870 -0.314 0.000 1.073 13 L CA 1.697 56.334 54.840 -0.338 0.000 0.748 13 L CB -0.492 41.319 42.059 -0.413 0.000 0.891 13 L HN 0.353 nan 8.230 nan 0.000 0.431 14 K N 0.314 120.580 120.400 -0.224 0.000 2.032 14 K HA -0.228 4.093 4.320 0.001 0.000 0.209 14 K C 1.803 178.298 176.600 -0.176 0.000 1.048 14 K CA 1.815 57.989 56.287 -0.188 0.000 0.927 14 K CB -0.024 32.398 32.500 -0.130 0.000 0.712 14 K HN 0.403 nan 8.250 nan 0.000 0.441 15 E N 0.359 120.472 120.200 -0.144 0.000 2.347 15 E HA -0.119 4.232 4.350 0.001 0.000 0.196 15 E C 1.924 178.453 176.600 -0.118 0.000 1.008 15 E CA 0.453 56.786 56.400 -0.112 0.000 0.852 15 E CB 0.060 29.712 29.700 -0.081 0.000 0.783 15 E HN 0.329 nan 8.360 nan 0.000 0.505 16 L N 0.307 121.427 121.223 -0.173 0.000 2.313 16 L HA -0.014 4.326 4.340 0.001 0.000 0.214 16 L C 0.661 177.369 176.870 -0.271 0.000 1.119 16 L CA 0.055 54.791 54.840 -0.173 0.000 0.809 16 L CB -0.007 41.908 42.059 -0.241 0.000 0.933 16 L HN -0.077 nan 8.230 nan 0.000 0.449 17 S N -0.650 114.851 115.700 -0.331 0.000 3.628 17 S HA -0.133 4.338 4.470 0.001 0.000 0.373 17 S C 1.292 175.476 174.600 -0.694 0.000 0.968 17 S CA 0.504 58.486 58.200 -0.364 0.000 1.215 17 S CB -1.396 61.696 63.200 -0.180 0.000 0.912 17 S HN 0.446 nan 8.310 nan 0.000 0.495 18 V N 0.428 119.731 119.914 -1.018 0.000 2.913 18 V HA -0.126 3.995 4.120 0.001 0.000 0.260 18 V C 2.277 177.637 176.094 -1.224 0.000 1.098 18 V CA 1.956 63.277 62.300 -1.631 0.000 1.121 18 V CB -0.252 30.721 31.823 -1.417 0.000 0.714 18 V HN 0.809 nan 8.190 nan 0.000 0.487 19 E N 1.342 121.054 120.200 -0.814 0.000 2.427 19 E HA -0.171 4.179 4.350 0.001 0.000 0.196 19 E C 1.685 178.066 176.600 -0.365 0.000 1.028 19 E CA 1.002 56.993 56.400 -0.681 0.000 0.864 19 E CB -0.315 29.214 29.700 -0.285 0.000 0.813 19 E HN 0.707 nan 8.360 nan 0.000 0.514 20 K N -0.052 120.173 120.400 -0.291 0.000 2.426 20 K HA 0.066 4.387 4.320 0.001 0.000 0.193 20 K C -0.025 176.668 176.600 0.155 0.000 1.028 20 K CA -0.138 56.127 56.287 -0.037 0.000 1.047 20 K CB 0.151 32.647 32.500 -0.007 0.000 0.821 20 K HN 0.044 nan 8.250 nan 0.000 0.513 21 W N 3.009 124.252 121.300 -0.095 0.000 2.184 21 W HA 0.173 4.833 4.660 0.001 0.000 0.338 21 W C -1.978 174.589 176.519 0.081 0.000 1.257 21 W CA -3.104 54.220 57.345 -0.035 0.000 1.243 21 W CB -0.564 28.885 29.460 -0.017 0.000 1.122 21 W HN -0.103 nan 8.180 nan 0.000 0.585 22 P HA 0.185 nan 4.420 nan 0.000 0.271 22 P C -0.398 176.948 177.300 0.077 0.000 1.233 22 P CA 0.205 63.289 63.100 -0.026 0.000 0.789 22 P CB 1.143 32.664 31.700 -0.299 0.000 0.951 23 I N 0.620 121.313 120.570 0.205 0.000 2.493 23 I HA 0.458 4.629 4.170 0.001 0.000 0.298 23 I C -0.456 175.930 176.117 0.449 0.000 0.998 23 I CA -0.526 60.909 61.300 0.225 0.000 1.137 23 I CB 1.683 39.686 38.000 0.006 0.000 1.310 23 I HN 0.431 nan 8.210 nan 0.000 0.445 24 W N 5.981 127.411 121.300 0.217 0.000 2.915 24 W HA 0.541 5.203 4.660 0.003 0.000 0.337 24 W C -1.271 175.256 176.519 0.012 0.000 1.102 24 W CA -0.183 57.205 57.345 0.072 0.000 1.224 24 W CB 1.520 30.927 29.460 -0.087 0.000 1.416 24 W HN 0.386 nan 8.180 nan 0.000 0.503 25 E N 3.463 123.330 120.200 -0.555 0.000 2.343 25 E HA 0.505 4.855 4.350 0.001 0.000 0.270 25 E C -1.537 174.427 176.600 -1.059 0.000 0.895 25 E CA -1.325 54.732 56.400 -0.571 0.000 0.767 25 E CB 2.580 32.097 29.700 -0.304 0.000 1.248 25 E HN 0.132 nan 8.360 nan 0.000 0.440 26 K N 2.037 122.013 120.400 -0.706 0.000 2.550 26 K HA 0.098 4.419 4.320 0.001 0.000 0.252 26 K C -1.007 175.477 176.600 -0.194 0.000 0.943 26 K CA -0.672 55.274 56.287 -0.569 0.000 0.806 26 K CB 1.107 33.212 32.500 -0.659 0.000 1.289 26 K HN 0.484 nan 8.250 nan 0.000 0.435 27 E N 2.506 122.626 120.200 -0.134 0.000 2.397 27 E HA 0.105 4.456 4.350 0.001 0.000 0.254 27 E C -0.433 176.188 176.600 0.035 0.000 1.231 27 E CA -0.490 55.885 56.400 -0.043 0.000 0.954 27 E CB 0.420 30.092 29.700 -0.047 0.000 1.024 27 E HN 0.257 nan 8.360 nan 0.000 0.481 28 V N 1.785 121.726 119.914 0.044 0.000 2.557 28 V HA 0.156 4.276 4.120 0.001 0.000 0.301 28 V C 0.437 176.589 176.094 0.097 0.000 1.026 28 V CA 1.220 63.564 62.300 0.074 0.000 1.137 28 V CB -0.532 31.321 31.823 0.050 0.000 0.917 28 V HN 0.855 nan 8.190 nan 0.000 0.484 29 S N 3.220 119.009 115.700 0.149 0.000 2.688 29 S HA 0.568 5.038 4.470 0.001 0.000 0.269 29 S C -1.249 173.498 174.600 0.245 0.000 1.060 29 S CA -1.048 57.273 58.200 0.203 0.000 0.844 29 S CB 1.877 65.228 63.200 0.252 0.000 1.095 29 S HN 0.736 nan 8.310 nan 0.000 0.466 30 E N 0.053 120.414 120.200 0.269 0.000 2.290 30 E HA 0.721 5.072 4.350 0.001 0.000 0.274 30 E C -1.759 175.019 176.600 0.297 0.000 0.889 30 E CA -0.921 55.588 56.400 0.181 0.000 0.760 30 E CB 1.491 31.257 29.700 0.109 0.000 1.206 30 E HN 0.774 nan 8.360 nan 0.000 0.419 31 F N 0.511 120.569 119.950 0.179 0.000 2.688 31 F HA 0.458 4.985 4.527 0.001 0.000 0.308 31 F C -1.243 174.676 175.800 0.198 0.000 1.117 31 F CA -1.252 56.844 58.000 0.160 0.000 0.976 31 F CB 0.757 39.843 39.000 0.142 0.000 1.291 31 F HN 0.107 nan 8.300 nan 0.000 0.439 32 D N 2.002 122.598 120.400 0.327 0.000 2.341 32 D HA 0.150 4.791 4.640 0.001 0.000 0.245 32 D C -1.153 175.388 176.300 0.401 0.000 1.106 32 D CA 0.442 54.598 54.000 0.260 0.000 0.905 32 D CB 1.429 42.322 40.800 0.156 0.000 1.202 32 D HN 0.670 nan 8.370 nan 0.000 0.426 33 W N 2.376 123.692 121.300 0.027 0.000 3.022 33 W HA 0.325 4.987 4.660 0.002 0.000 0.335 33 W C -1.779 174.662 176.519 -0.129 0.000 1.133 33 W CA -0.815 56.442 57.345 -0.147 0.000 1.219 33 W CB 1.689 30.887 29.460 -0.438 0.000 1.409 33 W HN 0.266 nan 8.180 nan 0.000 0.507 34 Y N 4.282 123.989 120.300 -0.987 0.000 2.361 34 Y HA 0.396 4.947 4.550 0.001 0.000 0.337 34 Y C -1.534 173.884 175.900 -0.803 0.000 0.965 34 Y CA -1.098 56.629 58.100 -0.622 0.000 1.091 34 Y CB 0.901 39.087 38.460 -0.456 0.000 1.182 34 Y HN 0.262 nan 8.280 nan 0.000 0.450 35 Y N 5.438 125.219 120.300 -0.865 0.000 2.535 35 Y HA 0.157 4.707 4.550 0.001 0.000 0.349 35 Y C 0.776 176.154 175.900 -0.870 0.000 0.992 35 Y CA -0.479 57.261 58.100 -0.600 0.000 1.248 35 Y CB 0.485 38.786 38.460 -0.266 0.000 1.124 35 Y HN 0.669 nan 8.280 nan 0.000 0.520 36 D N -0.594 119.526 120.400 -0.466 0.000 2.340 36 D HA -0.005 4.636 4.640 0.001 0.000 0.220 36 D C 0.368 176.593 176.300 -0.126 0.000 1.039 36 D CA 0.286 54.149 54.000 -0.228 0.000 0.866 36 D CB -0.021 40.779 40.800 -0.002 0.000 0.913 36 D HN 0.439 nan 8.370 nan 0.000 0.523 37 T N -3.743 110.739 114.554 -0.119 0.000 2.812 37 T HA 0.359 4.709 4.350 0.001 0.000 0.294 37 T C -0.303 174.278 174.700 -0.199 0.000 1.159 37 T CA -1.130 60.887 62.100 -0.139 0.000 1.008 37 T CB 1.170 69.968 68.868 -0.117 0.000 1.289 37 T HN -0.131 nan 8.240 nan 0.000 0.514 38 N N 1.035 119.482 118.700 -0.422 0.000 2.453 38 N HA 0.344 5.084 4.740 0.001 0.000 0.253 38 N C -0.385 174.778 175.510 -0.578 0.000 1.252 38 N CA -0.023 52.624 53.050 -0.672 0.000 0.917 38 N CB 0.789 38.452 38.487 -1.374 0.000 1.117 38 N HN 0.806 nan 8.380 nan 0.000 0.442 39 E N -0.356 119.696 120.200 -0.247 0.000 2.304 39 E HA 0.292 4.642 4.350 0.001 0.000 0.277 39 E C -1.499 175.283 176.600 0.304 0.000 0.898 39 E CA -0.524 55.936 56.400 0.100 0.000 0.764 39 E CB 1.336 31.161 29.700 0.208 0.000 1.216 39 E HN 0.341 nan 8.360 nan 0.000 0.419 40 T N 2.618 117.379 114.554 0.346 0.000 2.823 40 T HA 0.485 4.836 4.350 0.001 0.000 0.279 40 T C -0.903 174.018 174.700 0.369 0.000 0.998 40 T CA -0.341 61.946 62.100 0.311 0.000 0.994 40 T CB 0.649 69.671 68.868 0.257 0.000 0.960 40 T HN 0.444 nan 8.240 nan 0.000 0.448 41 C N 3.016 122.593 119.300 0.462 0.000 2.498 41 C HA 0.557 5.017 4.460 0.001 0.000 0.316 41 C C -0.733 174.586 174.990 0.549 0.000 1.209 41 C CA -1.250 58.100 59.018 0.552 0.000 1.518 41 C CB 0.222 28.273 27.740 0.519 0.000 2.147 41 C HN 0.983 nan 8.230 nan 0.000 0.483 42 Y N 3.789 124.364 120.300 0.459 0.000 2.328 42 Y HA 0.626 5.176 4.550 0.001 0.000 0.337 42 Y C -0.276 175.788 175.900 0.273 0.000 0.966 42 Y CA -0.805 57.467 58.100 0.287 0.000 1.136 42 Y CB 0.476 39.044 38.460 0.180 0.000 1.170 42 Y HN 0.527 nan 8.280 nan 0.000 0.470 43 I N 8.343 128.677 120.570 -0.394 0.000 2.337 43 I HA 0.048 4.219 4.170 0.001 0.000 0.291 43 I C 0.614 176.459 176.117 -0.453 0.000 1.046 43 I CA 0.127 61.286 61.300 -0.235 0.000 1.324 43 I CB 1.168 39.109 38.000 -0.099 0.000 1.409 43 I HN 0.920 nan 8.210 nan 0.000 0.494 44 L N 4.501 125.617 121.223 -0.179 0.000 2.209 44 L HA 0.108 4.449 4.340 0.001 0.000 0.207 44 L C 0.478 177.319 176.870 -0.048 0.000 1.094 44 L CA 0.898 55.683 54.840 -0.092 0.000 0.790 44 L CB 0.081 42.151 42.059 0.018 0.000 0.932 44 L HN 0.578 nan 8.230 nan 0.000 0.447 45 E N -0.963 119.225 120.200 -0.020 0.000 2.375 45 E HA 0.540 4.891 4.350 0.001 0.000 0.280 45 E C -0.522 176.090 176.600 0.020 0.000 0.972 45 E CA 0.188 56.588 56.400 -0.001 0.000 0.782 45 E CB 2.173 31.878 29.700 0.008 0.000 1.229 45 E HN 0.101 nan 8.360 nan 0.000 0.439 46 G N 1.629 110.439 108.800 0.016 0.000 2.526 46 G HA2 -0.070 3.890 3.960 0.001 0.000 0.250 46 G HA3 -0.070 3.890 3.960 0.001 0.000 0.250 46 G C -1.011 173.905 174.900 0.026 0.000 1.289 46 G CA -0.254 44.865 45.100 0.032 0.000 0.947 46 G HN 0.544 nan 8.290 nan 0.000 0.517 47 K N -1.070 119.351 120.400 0.035 0.000 2.561 47 K HA 0.616 4.937 4.320 0.001 0.000 0.254 47 K C -1.429 175.174 176.600 0.006 0.000 0.942 47 K CA -0.758 55.534 56.287 0.009 0.000 0.818 47 K CB 2.213 34.715 32.500 0.003 0.000 1.306 47 K HN 0.980 nan 8.250 nan 0.000 0.435 48 V N 2.299 122.181 119.914 -0.053 0.000 2.888 48 V HA 0.354 4.474 4.120 0.001 0.000 0.309 48 V C -0.928 175.072 176.094 -0.156 0.000 1.114 48 V CA -0.908 61.323 62.300 -0.115 0.000 0.940 48 V CB 1.836 33.482 31.823 -0.296 0.000 1.021 48 V HN 0.834 nan 8.190 nan 0.000 0.426 49 E N 2.520 122.643 120.200 -0.127 0.000 2.134 49 E HA 0.614 4.965 4.350 0.001 0.000 0.278 49 E C -1.532 174.974 176.600 -0.157 0.000 0.959 49 E CA -0.421 55.917 56.400 -0.104 0.000 0.783 49 E CB 1.796 31.465 29.700 -0.052 0.000 1.095 49 E HN 0.507 nan 8.360 nan 0.000 0.399 50 V N 4.343 124.179 119.914 -0.131 0.000 2.370 50 V HA 0.300 4.421 4.120 0.001 0.000 0.283 50 V C -0.155 175.986 176.094 0.077 0.000 1.023 50 V CA -0.591 61.651 62.300 -0.097 0.000 0.857 50 V CB 1.741 33.496 31.823 -0.114 0.000 0.985 50 V HN 0.728 nan 8.190 nan 0.000 0.443 51 T N 3.514 118.115 114.554 0.078 0.000 2.770 51 T HA 0.458 4.809 4.350 0.001 0.000 0.283 51 T C 0.353 175.142 174.700 0.148 0.000 0.988 51 T CA -0.420 61.732 62.100 0.087 0.000 0.957 51 T CB 1.308 70.203 68.868 0.044 0.000 0.930 51 T HN 0.900 nan 8.240 nan 0.000 0.443 52 T N 0.147 114.804 114.554 0.173 0.000 2.816 52 T HA 0.290 4.641 4.350 0.001 0.000 0.282 52 T C 1.343 176.126 174.700 0.138 0.000 0.993 52 T CA -0.740 61.478 62.100 0.197 0.000 0.994 52 T CB 1.044 70.047 68.868 0.225 0.000 1.025 52 T HN 0.664 nan 8.240 nan 0.000 0.529 53 E N 0.492 120.777 120.200 0.142 0.000 2.118 53 E HA -0.239 4.112 4.350 0.001 0.000 0.195 53 E C 1.195 177.843 176.600 0.079 0.000 0.992 53 E CA 1.759 58.222 56.400 0.105 0.000 0.804 53 E CB -0.196 29.570 29.700 0.110 0.000 0.741 53 E HN 0.856 nan 8.360 nan 0.000 0.458 54 D N -1.622 118.827 120.400 0.082 0.000 2.328 54 D HA 0.060 4.701 4.640 0.001 0.000 0.226 54 D C 1.121 177.447 176.300 0.043 0.000 1.066 54 D CA 0.766 54.801 54.000 0.060 0.000 0.861 54 D CB 0.475 41.312 40.800 0.061 0.000 0.912 54 D HN 0.334 nan 8.370 nan 0.000 0.521 55 G N -0.049 108.778 108.800 0.044 0.000 2.184 55 G HA2 -0.252 3.709 3.960 0.001 0.000 0.206 55 G HA3 -0.252 3.709 3.960 0.001 0.000 0.206 55 G C 0.041 174.928 174.900 -0.021 0.000 0.995 55 G CA -0.253 44.856 45.100 0.015 0.000 0.651 55 G HN 0.411 nan 8.290 nan 0.000 0.511 56 K N 0.868 121.259 120.400 -0.015 0.000 2.350 56 K HA 0.478 4.798 4.320 0.001 0.000 0.279 56 K C 0.099 176.547 176.600 -0.253 0.000 1.027 56 K CA 0.239 56.441 56.287 -0.142 0.000 0.969 56 K CB 0.757 33.221 32.500 -0.061 0.000 0.954 56 K HN 0.175 nan 8.250 nan 0.000 0.474 57 K N 2.694 122.813 120.400 -0.469 0.000 2.345 57 K HA 0.383 4.704 4.320 0.001 0.000 0.255 57 K C -1.322 174.922 176.600 -0.594 0.000 0.934 57 K CA -0.710 55.362 56.287 -0.358 0.000 0.801 57 K CB 1.255 33.643 32.500 -0.188 0.000 1.137 57 K HN 0.374 nan 8.250 nan 0.000 0.424 58 Y N -0.193 120.079 120.300 -0.047 0.000 2.524 58 Y HA 0.391 4.941 4.550 0.001 0.000 0.347 58 Y C -0.526 175.322 175.900 -0.087 0.000 1.005 58 Y CA -1.127 56.934 58.100 -0.064 0.000 1.025 58 Y CB 1.850 40.265 38.460 -0.075 0.000 1.275 58 Y HN 0.125 nan 8.280 nan 0.000 0.460 59 V N 4.748 124.707 119.914 0.075 0.000 2.417 59 V HA 0.537 4.657 4.120 0.001 0.000 0.291 59 V C -0.250 175.836 176.094 -0.013 0.000 1.024 59 V CA -0.746 61.554 62.300 0.001 0.000 0.861 59 V CB 1.340 33.157 31.823 -0.011 0.000 0.985 59 V HN 0.634 nan 8.190 nan 0.000 0.436 60 I N 2.567 123.099 120.570 -0.063 0.000 2.603 60 I HA 0.955 5.126 4.170 0.001 0.000 0.300 60 I C -0.380 175.706 176.117 -0.052 0.000 1.017 60 I CA -0.444 60.816 61.300 -0.068 0.000 1.098 60 I CB 2.134 40.071 38.000 -0.105 0.000 1.279 60 I HN 0.841 nan 8.210 nan 0.000 0.437 61 E N 3.660 123.838 120.200 -0.037 0.000 2.456 61 E HA 0.307 4.657 4.350 0.001 0.000 0.278 61 E C -1.343 175.229 176.600 -0.047 0.000 1.034 61 E CA -1.293 55.090 56.400 -0.029 0.000 0.846 61 E CB 1.307 30.996 29.700 -0.019 0.000 1.460 61 E HN 0.651 nan 8.360 nan 0.000 0.463 62 K N -0.164 120.208 120.400 -0.047 0.000 2.530 62 K HA 0.062 4.382 4.320 0.001 0.000 0.280 62 K C 0.734 177.279 176.600 -0.091 0.000 1.004 62 K CA 1.860 58.097 56.287 -0.083 0.000 1.071 62 K CB -0.376 32.098 32.500 -0.043 0.000 0.876 62 K HN 0.845 nan 8.250 nan 0.000 0.487 63 G N 3.059 111.741 108.800 -0.196 0.000 2.194 63 G HA2 -0.200 3.760 3.960 0.001 0.000 0.236 63 G HA3 -0.200 3.760 3.960 0.001 0.000 0.236 63 G C -0.503 174.421 174.900 0.039 0.000 0.987 63 G CA 0.154 45.219 45.100 -0.057 0.000 0.635 63 G HN 0.720 nan 8.290 nan 0.000 0.520 64 D N 0.329 120.700 120.400 -0.049 0.000 2.304 64 D HA 0.497 5.138 4.640 0.001 0.000 0.250 64 D C 0.147 176.521 176.300 0.123 0.000 1.107 64 D CA -0.139 53.881 54.000 0.032 0.000 0.885 64 D CB 1.829 42.621 40.800 -0.013 0.000 1.192 64 D HN 0.244 nan 8.370 nan 0.000 0.436 65 L N 3.259 124.602 121.223 0.200 0.000 2.265 65 L HA 0.344 4.685 4.340 0.001 0.000 0.289 65 L C -1.141 175.780 176.870 0.084 0.000 1.033 65 L CA -0.487 54.500 54.840 0.244 0.000 0.814 65 L CB 1.342 43.534 42.059 0.222 0.000 1.203 65 L HN 0.086 nan 8.230 nan 0.000 0.423 66 V N 3.555 123.506 119.914 0.062 0.000 2.540 66 V HA 0.596 4.717 4.120 0.001 0.000 0.302 66 V C -0.100 175.865 176.094 -0.215 0.000 1.035 66 V CA -0.535 61.664 62.300 -0.169 0.000 0.873 66 V CB 1.874 33.543 31.823 -0.256 0.000 0.992 66 V HN 0.781 nan 8.190 nan 0.000 0.428 67 T N 5.130 119.470 114.554 -0.357 0.000 2.786 67 T HA 0.669 5.019 4.350 0.001 0.000 0.283 67 T C -0.764 173.632 174.700 -0.507 0.000 0.992 67 T CA -0.104 61.853 62.100 -0.238 0.000 0.954 67 T CB 0.623 69.472 68.868 -0.032 0.000 0.934 67 T HN 0.315 nan 8.240 nan 0.000 0.440 68 F N 4.965 124.778 119.950 -0.228 0.000 2.436 68 F HA 0.451 4.978 4.527 0.001 0.000 0.340 68 F C -1.947 173.615 175.800 -0.396 0.000 1.113 68 F CA -2.591 55.128 58.000 -0.469 0.000 1.022 68 F CB 1.634 39.972 39.000 -1.103 0.000 1.128 68 F HN 0.280 nan 8.300 nan 0.000 0.466 69 P HA 0.101 nan 4.420 nan 0.000 0.284 69 P C -0.875 176.360 177.300 -0.108 0.000 1.253 69 P CA -0.736 62.297 63.100 -0.112 0.000 0.800 69 P CB 1.331 32.998 31.700 -0.056 0.000 0.961 70 K N 1.684 122.003 120.400 -0.135 0.000 2.524 70 K HA 0.150 4.471 4.320 0.001 0.000 0.279 70 K C 1.155 177.704 176.600 -0.085 0.000 0.993 70 K CA 1.313 57.524 56.287 -0.126 0.000 1.030 70 K CB -0.746 31.679 32.500 -0.125 0.000 0.891 70 K HN 0.809 nan 8.250 nan 0.000 0.488 71 G N 2.761 111.459 108.800 -0.170 0.000 2.194 71 G HA2 -0.257 3.704 3.960 0.001 0.000 0.236 71 G HA3 -0.257 3.704 3.960 0.001 0.000 0.236 71 G C -0.263 174.683 174.900 0.076 0.000 0.987 71 G CA 0.082 45.175 45.100 -0.012 0.000 0.635 71 G HN 0.588 nan 8.290 nan 0.000 0.520 72 L N 1.996 123.246 121.223 0.044 0.000 2.410 72 L HA 0.675 5.015 4.340 0.001 0.000 0.273 72 L C 0.628 177.665 176.870 0.279 0.000 1.152 72 L CA -0.224 54.732 54.840 0.194 0.000 0.855 72 L CB 0.344 42.543 42.059 0.234 0.000 1.129 72 L HN 0.272 nan 8.230 nan 0.000 0.463 73 R N 4.974 125.661 120.500 0.311 0.000 2.514 73 R HA 0.731 5.071 4.340 0.001 0.000 0.301 73 R C -0.800 175.664 176.300 0.273 0.000 0.962 73 R CA -0.481 55.804 56.100 0.308 0.000 0.882 73 R CB 1.300 31.750 30.300 0.250 0.000 1.143 73 R HN 0.958 nan 8.270 nan 0.000 0.452 74 C N -0.088 119.383 119.300 0.286 0.000 3.314 74 C HA 0.672 5.132 4.460 0.001 0.000 0.344 74 C C -1.181 173.970 174.990 0.268 0.000 1.461 74 C CA -1.216 57.976 59.018 0.290 0.000 1.249 74 C CB 1.805 29.782 27.740 0.394 0.000 1.632 74 C HN 0.965 nan 8.230 nan 0.000 0.452 75 R N -0.006 120.629 120.500 0.225 0.000 2.513 75 R HA 0.565 4.906 4.340 0.001 0.000 0.301 75 R C -2.021 174.360 176.300 0.136 0.000 0.968 75 R CA -0.169 56.025 56.100 0.156 0.000 0.872 75 R CB 0.988 31.344 30.300 0.094 0.000 1.177 75 R HN 0.774 nan 8.270 nan 0.000 0.444 76 W N 3.679 124.756 121.300 -0.371 0.000 2.351 76 W HA 0.358 5.018 4.660 -0.000 0.000 0.311 76 W C -0.038 176.250 176.519 -0.385 0.000 1.168 76 W CA -0.423 56.642 57.345 -0.466 0.000 1.200 76 W CB 1.206 30.107 29.460 -0.931 0.000 1.221 76 W HN 0.315 nan 8.180 nan 0.000 0.519 77 K N 3.459 123.833 120.400 -0.045 0.000 2.473 77 K HA 0.413 4.734 4.320 0.001 0.000 0.246 77 K C -1.092 175.535 176.600 0.044 0.000 1.011 77 K CA -0.452 55.840 56.287 0.008 0.000 0.984 77 K CB 0.702 33.201 32.500 -0.001 0.000 1.250 77 K HN 0.250 nan 8.250 nan 0.000 0.454 78 V N 6.895 126.892 119.914 0.138 0.000 2.421 78 V HA 0.018 4.139 4.120 0.001 0.000 0.271 78 V C 1.216 177.369 176.094 0.098 0.000 1.031 78 V CA 0.153 62.554 62.300 0.168 0.000 1.032 78 V CB 0.554 32.543 31.823 0.276 0.000 1.009 78 V HN 0.829 nan 8.190 nan 0.000 0.477 79 L N 3.339 124.598 121.223 0.061 0.000 2.298 79 L HA 0.306 4.647 4.340 0.001 0.000 0.209 79 L C 0.782 177.674 176.870 0.037 0.000 1.084 79 L CA 0.750 55.613 54.840 0.039 0.000 0.816 79 L CB 0.191 42.261 42.059 0.018 0.000 0.967 79 L HN 0.596 nan 8.230 nan 0.000 0.460 80 E N -0.337 119.888 120.200 0.042 0.000 2.272 80 E HA 0.314 4.664 4.350 0.001 0.000 0.269 80 E C -2.478 174.150 176.600 0.047 0.000 0.877 80 E CA -2.343 54.078 56.400 0.035 0.000 0.755 80 E CB 1.874 31.588 29.700 0.024 0.000 1.192 80 E HN -0.207 nan 8.360 nan 0.000 0.422 81 P HA -0.132 nan 4.420 nan 0.000 0.259 81 P C -0.844 176.477 177.300 0.035 0.000 1.163 81 P CA 0.276 63.389 63.100 0.023 0.000 0.760 81 P CB 0.379 32.077 31.700 -0.003 0.000 0.762 82 V N 5.168 125.115 119.914 0.056 0.000 2.547 82 V HA 0.581 4.702 4.120 0.001 0.000 0.299 82 V C -0.224 175.912 176.094 0.070 0.000 1.040 82 V CA -0.739 61.631 62.300 0.116 0.000 0.913 82 V CB 1.398 33.388 31.823 0.279 0.000 0.992 82 V HN 0.426 nan 8.190 nan 0.000 0.449 83 R N 5.193 125.749 120.500 0.094 0.000 2.628 83 R HA 0.693 5.033 4.340 0.001 0.000 0.288 83 R C -1.280 175.110 176.300 0.150 0.000 0.980 83 R CA -0.716 55.438 56.100 0.090 0.000 0.891 83 R CB 1.628 31.940 30.300 0.021 0.000 1.188 83 R HN 0.912 nan 8.270 nan 0.000 0.450 84 K N 2.210 122.749 120.400 0.233 0.000 2.532 84 K HA 0.374 4.695 4.320 0.001 0.000 0.265 84 K C -1.247 175.531 176.600 0.297 0.000 0.948 84 K CA -1.057 55.402 56.287 0.285 0.000 0.842 84 K CB 1.755 34.504 32.500 0.414 0.000 1.392 84 K HN 0.468 nan 8.250 nan 0.000 0.436 85 H N 1.239 120.573 119.070 0.440 0.000 2.487 85 H HA 0.291 4.847 4.556 0.001 0.000 0.333 85 H C -0.994 174.751 175.328 0.696 0.000 1.114 85 H CA -0.067 56.287 56.048 0.509 0.000 1.310 85 H CB 1.176 31.198 29.762 0.434 0.000 1.462 85 H HN 0.689 nan 8.280 nan 0.000 0.516 86 Y N 0.304 120.964 120.300 0.599 0.000 2.534 86 Y HA 0.387 4.938 4.550 0.000 0.000 0.345 86 Y C -1.163 174.658 175.900 -0.131 0.000 1.031 86 Y CA -1.241 57.024 58.100 0.275 0.000 1.022 86 Y CB 1.389 39.919 38.460 0.118 0.000 1.292 86 Y HN 0.419 nan 8.280 nan 0.000 0.459 87 N N 2.762 121.199 118.700 -0.437 0.000 2.461 87 N HA 0.434 5.175 4.740 0.001 0.000 0.284 87 N C -1.941 173.495 175.510 -0.122 0.000 1.049 87 N CA -0.469 52.143 53.050 -0.731 0.000 0.889 87 N CB 1.319 38.750 38.487 -1.761 0.000 1.365 87 N HN 0.829 nan 8.380 nan 0.000 0.499 88 L N 4.116 125.337 121.223 -0.003 0.000 2.349 88 L HA 0.561 4.902 4.340 0.001 0.000 0.275 88 L C -0.252 176.687 176.870 0.115 0.000 1.115 88 L CA -0.570 54.309 54.840 0.066 0.000 0.820 88 L CB 0.083 42.186 42.059 0.074 0.000 1.135 88 L HN 0.610 nan 8.230 nan 0.000 0.445 89 F N 0.000 119.921 119.950 -0.049 0.000 2.286 89 F HA 0.000 4.527 4.527 0.001 0.000 0.279 89 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 89 F CB 0.000 38.960 39.000 -0.066 0.000 1.145 89 F HN 0.000 nan 8.300 nan 0.000 0.574