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 2o4t_1_A DATA FIRST_RESID 16 DATA SEQUENCE HVSRVEKLPK DYQIVYKEIQ KYLFKVGPVE LNEGIGLLSE ILGFFEEGAA DATA SEQUENCE AGKGVLDVTG TDVAAFCDAL IGDSKTYADL YQESIQQHVD 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 16 H HA 0.000 nan 4.556 nan 0.000 0.296 16 H C 0.000 175.331 175.328 0.005 0.000 0.993 16 H CA 0.000 56.050 56.048 0.004 0.000 1.023 16 H CB 0.000 29.765 29.762 0.004 0.000 1.292 17 V N -0.952 119.030 119.914 0.112 0.000 3.049 17 V HA 0.598 4.718 4.120 0.001 0.000 0.309 17 V C 0.305 176.433 176.094 0.056 0.000 1.148 17 V CA -0.765 61.576 62.300 0.067 0.000 0.990 17 V CB 1.817 33.662 31.823 0.036 0.000 1.039 17 V HN 0.801 nan 8.190 nan 0.000 0.430 18 S N 2.006 117.732 115.700 0.043 0.000 2.558 18 S HA 0.134 4.604 4.470 0.001 0.000 0.293 18 S C 1.234 175.842 174.600 0.013 0.000 1.292 18 S CA 0.421 58.640 58.200 0.031 0.000 1.063 18 S CB 0.183 63.404 63.200 0.034 0.000 0.831 18 S HN 0.867 nan 8.310 nan 0.000 0.499 19 R N 3.054 123.554 120.500 0.000 0.000 2.200 19 R HA -0.076 4.265 4.340 0.001 0.000 0.234 19 R C 1.949 178.215 176.300 -0.056 0.000 1.127 19 R CA 1.261 57.347 56.100 -0.023 0.000 0.989 19 R CB -0.479 29.805 30.300 -0.026 0.000 0.869 19 R HN 0.616 nan 8.270 nan 0.000 0.459 20 V N 1.508 121.380 119.914 -0.071 0.000 2.332 20 V HA -0.223 3.898 4.120 0.001 0.000 0.248 20 V C 1.833 177.908 176.094 -0.031 0.000 1.055 20 V CA 1.779 64.011 62.300 -0.114 0.000 1.038 20 V CB -0.320 31.450 31.823 -0.089 0.000 0.651 20 V HN 0.304 nan 8.190 nan 0.000 0.450 21 E N 0.088 120.289 120.200 0.001 0.000 2.478 21 E HA -0.117 4.234 4.350 0.001 0.000 0.198 21 E C 1.793 178.398 176.600 0.008 0.000 1.046 21 E CA 0.551 56.962 56.400 0.018 0.000 0.870 21 E CB -0.240 29.475 29.700 0.025 0.000 0.818 21 E HN 0.588 nan 8.360 nan 0.000 0.527 22 K N 0.255 120.650 120.400 -0.008 0.000 2.393 22 K HA 0.184 4.504 4.320 0.001 0.000 0.193 22 K C 0.683 177.268 176.600 -0.025 0.000 1.026 22 K CA -0.151 56.127 56.287 -0.015 0.000 1.064 22 K CB 0.354 32.842 32.500 -0.020 0.000 0.833 22 K HN 0.034 nan 8.250 nan 0.000 0.521 23 L N 2.332 123.540 121.223 -0.025 0.000 2.467 23 L HA 0.093 4.433 4.340 0.001 0.000 0.270 23 L C -2.099 174.784 176.870 0.022 0.000 1.205 23 L CA -1.966 52.855 54.840 -0.031 0.000 0.828 23 L CB -0.108 41.960 42.059 0.015 0.000 1.101 23 L HN -0.145 nan 8.230 nan 0.000 0.479 24 P HA 0.038 nan 4.420 nan 0.000 0.268 24 P C 0.349 177.729 177.300 0.134 0.000 1.208 24 P CA 0.033 63.194 63.100 0.102 0.000 0.777 24 P CB 0.498 32.306 31.700 0.179 0.000 0.875 25 K N 1.911 122.362 120.400 0.085 0.000 2.063 25 K HA -0.209 4.111 4.320 0.001 0.000 0.208 25 K C 1.388 178.029 176.600 0.068 0.000 1.048 25 K CA 2.282 58.611 56.287 0.070 0.000 0.928 25 K CB -1.666 30.859 32.500 0.041 0.000 0.713 25 K HN 0.530 nan 8.250 nan 0.000 0.442 26 D N -1.000 119.423 120.400 0.039 0.000 2.144 26 D HA -0.058 4.582 4.640 0.001 0.000 0.200 26 D C 1.832 178.080 176.300 -0.086 0.000 0.978 26 D CA 0.958 54.931 54.000 -0.045 0.000 0.833 26 D CB -0.338 40.391 40.800 -0.118 0.000 0.961 26 D HN 0.616 nan 8.370 nan 0.000 0.470 27 Y N 1.669 121.922 120.300 -0.077 0.000 2.165 27 Y HA -0.182 4.368 4.550 0.001 0.000 0.286 27 Y C 2.632 178.611 175.900 0.131 0.000 1.155 27 Y CA 1.289 59.328 58.100 -0.101 0.000 1.164 27 Y CB -0.257 38.130 38.460 -0.121 0.000 0.978 27 Y HN 0.024 nan 8.280 nan 0.000 0.513 28 Q N -0.570 119.389 119.800 0.265 0.000 2.084 28 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 28 Q C 2.128 178.267 176.000 0.231 0.000 0.978 28 Q CA 1.435 57.386 55.803 0.248 0.000 0.844 28 Q CB -0.236 28.595 28.738 0.156 0.000 0.898 28 Q HN 0.412 nan 8.270 nan 0.000 0.426 29 I N 0.289 120.944 120.570 0.141 0.000 2.163 29 I HA -0.236 3.934 4.170 0.001 0.000 0.243 29 I C 2.347 178.539 176.117 0.125 0.000 1.085 29 I CA 1.280 62.640 61.300 0.100 0.000 1.347 29 I CB -1.225 36.798 38.000 0.038 0.000 1.044 29 I HN 0.061 nan 8.210 nan 0.000 0.408 30 V N -0.267 119.728 119.914 0.135 0.000 2.427 30 V HA -0.283 3.837 4.120 0.001 0.000 0.248 30 V C 2.377 178.667 176.094 0.326 0.000 1.051 30 V CA 1.357 63.751 62.300 0.158 0.000 1.048 30 V CB -0.877 30.976 31.823 0.050 0.000 0.666 30 V HN 0.300 nan 8.190 nan 0.000 0.456 31 Y N 1.323 121.831 120.300 0.346 0.000 2.181 31 Y HA -0.221 4.330 4.550 0.001 0.000 0.288 31 Y C 2.482 178.463 175.900 0.135 0.000 1.146 31 Y CA 1.674 59.926 58.100 0.253 0.000 1.164 31 Y CB -0.130 38.481 38.460 0.253 0.000 0.982 31 Y HN 0.188 nan 8.280 nan 0.000 0.515 32 K N -0.071 120.443 120.400 0.190 0.000 2.057 32 K HA -0.190 4.130 4.320 0.001 0.000 0.207 32 K C 1.907 178.522 176.600 0.026 0.000 1.049 32 K CA 1.787 58.118 56.287 0.074 0.000 0.931 32 K CB -0.239 32.317 32.500 0.093 0.000 0.714 32 K HN 0.476 nan 8.250 nan 0.000 0.440 33 E N 0.936 121.168 120.200 0.054 0.000 2.085 33 E HA -0.183 4.168 4.350 0.001 0.000 0.194 33 E C 2.089 178.719 176.600 0.050 0.000 0.994 33 E CA 1.052 57.479 56.400 0.045 0.000 0.801 33 E CB -0.196 29.526 29.700 0.037 0.000 0.743 33 E HN 0.288 nan 8.360 nan 0.000 0.453 34 I N 1.264 121.843 120.570 0.016 0.000 2.226 34 I HA -0.312 3.859 4.170 0.001 0.000 0.245 34 I C 2.497 178.589 176.117 -0.042 0.000 1.100 34 I CA 1.256 62.558 61.300 0.003 0.000 1.374 34 I CB -0.258 37.702 38.000 -0.067 0.000 1.057 34 I HN 0.127 nan 8.210 nan 0.000 0.413 35 Q N 0.387 120.077 119.800 -0.184 0.000 2.135 35 Q HA -0.291 4.050 4.340 0.001 0.000 0.204 35 Q C 2.155 178.156 176.000 0.002 0.000 0.981 35 Q CA 1.610 57.327 55.803 -0.144 0.000 0.856 35 Q CB -0.189 28.435 28.738 -0.189 0.000 0.902 35 Q HN 0.251 nan 8.270 nan 0.000 0.425 36 K N 0.337 120.757 120.400 0.034 0.000 2.001 36 K HA -0.180 4.140 4.320 0.001 0.000 0.208 36 K C 1.819 178.520 176.600 0.167 0.000 1.048 36 K CA 1.155 57.493 56.287 0.085 0.000 0.932 36 K CB -0.560 31.981 32.500 0.069 0.000 0.715 36 K HN 0.166 nan 8.250 nan 0.000 0.437 37 Y N 0.880 121.203 120.300 0.038 0.000 2.114 37 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 37 Y C 1.672 177.591 175.900 0.032 0.000 1.165 37 Y CA 1.892 60.012 58.100 0.034 0.000 1.148 37 Y CB -0.226 38.244 38.460 0.017 0.000 0.972 37 Y HN 0.033 nan 8.280 nan 0.000 0.504 38 L N -1.766 119.456 121.223 -0.001 0.000 2.109 38 L HA -0.174 4.166 4.340 0.001 0.000 0.207 38 L C 2.308 179.125 176.870 -0.089 0.000 1.086 38 L CA 1.110 55.893 54.840 -0.096 0.000 0.760 38 L CB -0.735 41.314 42.059 -0.017 0.000 0.910 38 L HN 0.234 nan 8.230 nan 0.000 0.437 39 F N 1.503 121.378 119.950 -0.125 0.000 2.087 39 F HA -0.341 4.186 4.527 0.000 0.000 0.299 39 F C 2.622 178.343 175.800 -0.132 0.000 1.100 39 F CA 2.233 60.169 58.000 -0.108 0.000 1.226 39 F CB -0.132 38.824 39.000 -0.073 0.000 0.983 39 F HN -0.061 nan 8.300 nan 0.000 0.479 40 K N -0.164 120.156 120.400 -0.133 0.000 2.167 40 K HA -0.037 4.284 4.320 0.001 0.000 0.203 40 K C 1.439 177.848 176.600 -0.319 0.000 1.052 40 K CA 1.622 57.775 56.287 -0.222 0.000 0.956 40 K CB 0.003 32.453 32.500 -0.083 0.000 0.735 40 K HN 0.312 nan 8.250 nan 0.000 0.451 41 V N -3.209 116.455 119.914 -0.417 0.000 3.502 41 V HA 0.436 4.557 4.120 0.001 0.000 0.288 41 V C 0.668 176.588 176.094 -0.289 0.000 1.461 41 V CA -0.104 61.963 62.300 -0.388 0.000 1.029 41 V CB 0.292 31.790 31.823 -0.542 0.000 0.843 41 V HN 0.182 nan 8.190 nan 0.000 0.438 42 G N 0.894 109.535 108.800 -0.266 0.000 2.568 42 G HA2 0.612 4.573 3.960 0.001 0.000 0.293 42 G HA3 0.612 4.573 3.960 0.001 0.000 0.293 42 G C -2.821 171.972 174.900 -0.178 0.000 1.347 42 G CA -1.721 43.268 45.100 -0.185 0.000 1.039 42 G HN 0.302 nan 8.290 nan 0.000 0.523 43 P HA 0.044 nan 4.420 nan 0.000 0.264 43 P C 1.148 178.346 177.300 -0.171 0.000 1.183 43 P CA -0.100 62.907 63.100 -0.155 0.000 0.763 43 P CB 0.958 32.559 31.700 -0.165 0.000 0.807 44 V N 0.141 119.952 119.914 -0.171 0.000 3.129 44 V HA 0.021 4.141 4.120 0.001 0.000 0.259 44 V C 0.517 176.531 176.094 -0.133 0.000 1.116 44 V CA 0.961 63.152 62.300 -0.181 0.000 1.127 44 V CB -1.001 30.720 31.823 -0.170 0.000 0.742 44 V HN 0.292 nan 8.190 nan 0.000 0.474 45 E N 0.492 120.613 120.200 -0.132 0.000 2.331 45 E HA 0.352 4.703 4.350 0.001 0.000 0.272 45 E C 0.538 177.080 176.600 -0.097 0.000 1.036 45 E CA -0.065 56.268 56.400 -0.112 0.000 0.864 45 E CB 1.591 31.205 29.700 -0.142 0.000 1.035 45 E HN 0.231 nan 8.360 nan 0.000 0.408 46 L N 3.396 124.589 121.223 -0.050 0.000 2.012 46 L HA -0.239 4.102 4.340 0.001 0.000 0.210 46 L C 1.260 178.114 176.870 -0.027 0.000 1.073 46 L CA 1.966 56.796 54.840 -0.016 0.000 0.748 46 L CB -0.264 41.801 42.059 0.010 0.000 0.891 46 L HN 0.508 nan 8.230 nan 0.000 0.431 47 N N -0.364 118.312 118.700 -0.040 0.000 2.171 47 N HA -0.141 4.599 4.740 0.001 0.000 0.184 47 N C 1.679 177.093 175.510 -0.160 0.000 1.021 47 N CA 1.568 54.611 53.050 -0.013 0.000 0.854 47 N CB -0.219 38.323 38.487 0.091 0.000 0.994 47 N HN 0.544 nan 8.380 nan 0.000 0.426 48 E N 0.305 120.235 120.200 -0.450 0.000 2.106 48 E HA -0.072 4.278 4.350 0.001 0.000 0.192 48 E C 2.051 178.490 176.600 -0.270 0.000 0.984 48 E CA 0.949 56.924 56.400 -0.708 0.000 0.806 48 E CB -0.263 28.986 29.700 -0.751 0.000 0.750 48 E HN 0.357 nan 8.360 nan 0.000 0.458 49 G N 1.975 110.676 108.800 -0.164 0.000 2.446 49 G HA2 -0.257 3.703 3.960 0.001 0.000 0.217 49 G HA3 -0.257 3.703 3.960 0.001 0.000 0.217 49 G C 1.640 176.531 174.900 -0.015 0.000 1.168 49 G CA 0.758 45.815 45.100 -0.072 0.000 0.771 49 G HN 0.130 nan 8.290 nan 0.000 0.551 50 I N 1.339 121.915 120.570 0.009 0.000 2.394 50 I HA -0.025 4.145 4.170 0.001 0.000 0.251 50 I C 3.013 179.182 176.117 0.086 0.000 1.136 50 I CA 0.751 62.085 61.300 0.057 0.000 1.425 50 I CB -0.309 37.732 38.000 0.069 0.000 1.079 50 I HN 0.240 nan 8.210 nan 0.000 0.425 51 G N 1.103 109.959 108.800 0.093 0.000 2.422 51 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 51 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 51 G C 1.623 176.599 174.900 0.126 0.000 1.146 51 G CA 0.554 45.750 45.100 0.160 0.000 0.769 51 G HN 0.248 nan 8.290 nan 0.000 0.547 52 L N 0.436 121.701 121.223 0.071 0.000 2.027 52 L HA 0.182 4.523 4.340 0.001 0.000 0.206 52 L C 2.710 179.628 176.870 0.081 0.000 1.074 52 L CA 1.236 56.112 54.840 0.059 0.000 0.745 52 L CB -0.593 41.467 42.059 0.003 0.000 0.898 52 L HN 0.189 nan 8.230 nan 0.000 0.433 53 L N -1.056 120.212 121.223 0.075 0.000 2.042 53 L HA -0.259 4.081 4.340 0.001 0.000 0.210 53 L C 2.496 179.495 176.870 0.214 0.000 1.076 53 L CA 1.597 56.509 54.840 0.120 0.000 0.749 53 L CB -0.677 41.443 42.059 0.103 0.000 0.893 53 L HN 0.285 nan 8.230 nan 0.000 0.432 54 S N -0.651 115.147 115.700 0.163 0.000 2.359 54 S HA -0.265 4.205 4.470 0.001 0.000 0.224 54 S C 1.849 176.539 174.600 0.149 0.000 1.035 54 S CA 1.618 59.904 58.200 0.143 0.000 1.018 54 S CB -0.251 63.021 63.200 0.119 0.000 0.876 54 S HN 0.439 nan 8.310 nan 0.000 0.448 55 E N 0.811 121.111 120.200 0.166 0.000 2.085 55 E HA -0.155 4.195 4.350 0.001 0.000 0.194 55 E C 1.930 178.736 176.600 0.344 0.000 0.994 55 E CA 1.143 57.672 56.400 0.216 0.000 0.801 55 E CB -0.187 29.639 29.700 0.211 0.000 0.743 55 E HN 0.501 nan 8.360 nan 0.000 0.453 56 I N 0.601 121.332 120.570 0.268 0.000 2.252 56 I HA -0.238 3.933 4.170 0.001 0.000 0.245 56 I C 2.515 178.692 176.117 0.101 0.000 1.102 56 I CA 0.387 61.820 61.300 0.222 0.000 1.385 56 I CB -0.231 37.809 38.000 0.067 0.000 1.064 56 I HN 0.247 nan 8.210 nan 0.000 0.414 57 L N 1.337 122.623 121.223 0.106 0.000 2.043 57 L HA -0.172 4.169 4.340 0.001 0.000 0.212 57 L C 2.321 179.238 176.870 0.079 0.000 1.075 57 L CA 2.389 57.189 54.840 -0.067 0.000 0.752 57 L CB -1.218 40.770 42.059 -0.120 0.000 0.891 57 L HN 0.214 nan 8.230 nan 0.000 0.432 58 G N -1.528 107.352 108.800 0.134 0.000 2.418 58 G HA2 -0.295 3.665 3.960 0.001 0.000 0.217 58 G HA3 -0.295 3.665 3.960 0.001 0.000 0.217 58 G C 1.488 176.500 174.900 0.186 0.000 1.158 58 G CA 0.822 45.991 45.100 0.115 0.000 0.771 58 G HN 0.429 nan 8.290 nan 0.000 0.545 59 F N 0.078 120.145 119.950 0.196 0.000 2.087 59 F HA -0.096 4.431 4.527 0.001 0.000 0.299 59 F C 2.395 178.431 175.800 0.392 0.000 1.100 59 F CA 1.270 59.461 58.000 0.318 0.000 1.226 59 F CB -0.282 39.018 39.000 0.500 0.000 0.983 59 F HN 0.061 nan 8.300 nan 0.000 0.479 60 F N 0.260 120.383 119.950 0.289 0.000 2.163 60 F HA -0.095 4.432 4.527 0.000 0.000 0.297 60 F C 2.353 178.015 175.800 -0.231 0.000 1.094 60 F CA 1.015 59.076 58.000 0.102 0.000 1.290 60 F CB -1.236 37.849 39.000 0.141 0.000 1.017 60 F HN 0.030 nan 8.300 nan 0.000 0.483 61 E N -0.211 120.025 120.200 0.060 0.000 2.058 61 E HA -0.268 4.082 4.350 0.001 0.000 0.194 61 E C 2.049 178.602 176.600 -0.077 0.000 0.997 61 E CA 1.564 57.920 56.400 -0.073 0.000 0.801 61 E CB -0.163 29.521 29.700 -0.028 0.000 0.746 61 E HN 0.223 nan 8.360 nan 0.000 0.450 62 E N 0.510 120.709 120.200 -0.002 0.000 2.106 62 E HA -0.103 4.247 4.350 0.001 0.000 0.192 62 E C 1.985 178.587 176.600 0.004 0.000 0.984 62 E CA 1.383 57.780 56.400 -0.004 0.000 0.806 62 E CB -0.590 29.111 29.700 0.001 0.000 0.750 62 E HN 0.231 nan 8.360 nan 0.000 0.458 63 G N 0.759 109.587 108.800 0.047 0.000 2.491 63 G HA2 -0.330 3.631 3.960 0.001 0.000 0.218 63 G HA3 -0.330 3.631 3.960 0.001 0.000 0.218 63 G C 1.755 176.638 174.900 -0.029 0.000 1.180 63 G CA 1.765 46.910 45.100 0.077 0.000 0.774 63 G HN 0.483 nan 8.290 nan 0.000 0.562 64 A N 1.210 123.830 122.820 -0.334 0.000 1.873 64 A HA 0.127 4.447 4.320 0.001 0.000 0.218 64 A C 2.864 180.384 177.584 -0.106 0.000 1.193 64 A CA 2.845 54.706 52.037 -0.293 0.000 0.629 64 A CB -1.013 17.711 19.000 -0.460 0.000 0.826 64 A HN 1.040 nan 8.150 nan 0.000 0.447 65 A N -0.564 122.201 122.820 -0.091 0.000 1.972 65 A HA 0.205 4.525 4.320 0.001 0.000 0.219 65 A C 2.314 179.886 177.584 -0.019 0.000 1.169 65 A CA 1.898 53.907 52.037 -0.046 0.000 0.635 65 A CB -0.787 18.189 19.000 -0.040 0.000 0.810 65 A HN 1.171 nan 8.150 nan 0.000 0.446 66 A N -1.779 121.037 122.820 -0.007 0.000 2.235 66 A HA 0.396 4.717 4.320 0.001 0.000 0.208 66 A C 1.804 179.400 177.584 0.019 0.000 1.172 66 A CA 1.212 53.256 52.037 0.011 0.000 0.786 66 A CB -0.951 18.065 19.000 0.026 0.000 0.804 66 A HN 1.888 nan 8.150 nan 0.000 0.479 67 G N -0.699 108.114 108.800 0.020 0.000 2.143 67 G HA2 -0.228 3.732 3.960 0.001 0.000 0.248 67 G HA3 -0.228 3.732 3.960 0.001 0.000 0.248 67 G C 0.050 174.978 174.900 0.048 0.000 0.991 67 G CA 0.401 45.518 45.100 0.030 0.000 0.689 67 G HN 0.391 nan 8.290 nan 0.000 0.522 68 K N 0.595 121.041 120.400 0.076 0.000 2.144 68 K HA 0.566 4.886 4.320 0.001 0.000 0.270 68 K C 1.007 177.673 176.600 0.109 0.000 1.005 68 K CA 0.165 56.500 56.287 0.080 0.000 0.932 68 K CB 1.110 33.670 32.500 0.101 0.000 1.021 68 K HN 0.370 nan 8.250 nan 0.000 0.462 69 G N 0.181 108.977 108.800 -0.006 0.000 2.476 69 G HA2 0.132 4.092 3.960 0.001 0.000 0.269 69 G HA3 0.132 4.092 3.960 0.001 0.000 0.269 69 G C 1.051 175.737 174.900 -0.356 0.000 1.195 69 G CA -0.610 44.406 45.100 -0.141 0.000 0.843 69 G HN 0.350 nan 8.290 nan 0.000 0.545 70 V N 2.502 121.878 119.914 -0.897 0.000 2.317 70 V HA -0.181 3.939 4.120 0.001 0.000 0.251 70 V C 2.606 178.336 176.094 -0.606 0.000 1.065 70 V CA 1.937 63.505 62.300 -1.221 0.000 1.049 70 V CB -0.490 30.455 31.823 -1.464 0.000 0.651 70 V HN 0.626 nan 8.190 nan 0.000 0.450 71 L N -0.329 120.652 121.223 -0.403 0.000 2.376 71 L HA -0.055 4.286 4.340 0.001 0.000 0.219 71 L C 2.117 178.875 176.870 -0.186 0.000 1.133 71 L CA 1.167 55.848 54.840 -0.265 0.000 0.816 71 L CB -0.646 41.298 42.059 -0.192 0.000 0.933 71 L HN 0.377 nan 8.230 nan 0.000 0.449 72 D N -0.425 119.878 120.400 -0.161 0.000 2.269 72 D HA -0.093 4.548 4.640 0.001 0.000 0.208 72 D C 2.171 178.443 176.300 -0.048 0.000 0.963 72 D CA 0.874 54.827 54.000 -0.079 0.000 0.864 72 D CB 0.387 41.162 40.800 -0.043 0.000 0.936 72 D HN 0.180 nan 8.370 nan 0.000 0.505 73 V N 1.012 120.865 119.914 -0.101 0.000 2.374 73 V HA -0.133 3.987 4.120 0.001 0.000 0.241 73 V C 2.665 178.633 176.094 -0.210 0.000 1.034 73 V CA 2.001 64.276 62.300 -0.041 0.000 1.037 73 V CB -0.529 31.296 31.823 0.003 0.000 0.682 73 V HN 0.286 nan 8.190 nan 0.000 0.463 74 T N -2.270 112.016 114.554 -0.446 0.000 3.014 74 T HA 0.379 4.729 4.350 0.001 0.000 0.263 74 T C 1.156 175.732 174.700 -0.207 0.000 1.078 74 T CA 0.728 62.421 62.100 -0.679 0.000 1.135 74 T CB 0.016 68.496 68.868 -0.647 0.000 0.895 74 T HN 1.169 nan 8.240 nan 0.000 0.480 75 G N 1.064 109.781 108.800 -0.138 0.000 2.814 75 G HA2 -0.181 3.779 3.960 0.001 0.000 0.677 75 G HA3 -0.181 3.779 3.960 0.001 0.000 0.677 75 G C 0.655 175.504 174.900 -0.086 0.000 1.429 75 G CA 0.269 45.329 45.100 -0.067 0.000 0.868 75 G HN 0.822 nan 8.290 nan 0.000 0.553 76 T N -2.809 111.708 114.554 -0.061 0.000 2.951 76 T HA 0.057 4.407 4.350 0.001 0.000 0.268 76 T C 1.034 175.699 174.700 -0.059 0.000 1.073 76 T CA 1.745 63.805 62.100 -0.066 0.000 1.134 76 T CB 0.105 68.942 68.868 -0.052 0.000 0.884 76 T HN 0.652 nan 8.240 nan 0.000 0.479 77 D N 1.643 122.019 120.400 -0.040 0.000 2.558 77 D HA 0.246 4.886 4.640 0.001 0.000 0.221 77 D C 1.264 177.547 176.300 -0.028 0.000 1.143 77 D CA -0.345 53.634 54.000 -0.036 0.000 1.010 77 D CB 0.475 41.265 40.800 -0.015 0.000 1.068 77 D HN 0.085 nan 8.370 nan 0.000 0.511 78 V N 2.790 122.666 119.914 -0.062 0.000 2.392 78 V HA -0.264 3.856 4.120 0.001 0.000 0.249 78 V C 2.549 178.602 176.094 -0.067 0.000 1.059 78 V CA 1.984 64.257 62.300 -0.044 0.000 1.051 78 V CB -0.677 31.102 31.823 -0.072 0.000 0.658 78 V HN 0.563 nan 8.190 nan 0.000 0.455 79 A N 0.253 122.926 122.820 -0.246 0.000 1.908 79 A HA -0.155 4.166 4.320 0.001 0.000 0.218 79 A C 2.452 179.964 177.584 -0.121 0.000 1.181 79 A CA 2.139 53.888 52.037 -0.480 0.000 0.627 79 A CB -0.862 17.759 19.000 -0.632 0.000 0.818 79 A HN 0.603 nan 8.150 nan 0.000 0.445 80 A N -1.369 121.432 122.820 -0.032 0.000 2.024 80 A HA -0.085 4.235 4.320 0.001 0.000 0.220 80 A C 1.999 179.625 177.584 0.070 0.000 1.164 80 A CA 1.675 53.731 52.037 0.032 0.000 0.643 80 A CB -0.686 18.333 19.000 0.032 0.000 0.806 80 A HN 0.735 nan 8.150 nan 0.000 0.451 81 F N 0.245 120.163 119.950 -0.054 0.000 2.113 81 F HA -0.192 4.335 4.527 0.000 0.000 0.297 81 F C 2.459 178.227 175.800 -0.054 0.000 1.103 81 F CA 1.660 59.623 58.000 -0.061 0.000 1.248 81 F CB -0.700 38.258 39.000 -0.070 0.000 0.999 81 F HN 0.289 nan 8.300 nan 0.000 0.475 82 C N 0.857 120.184 119.300 0.044 0.000 2.432 82 C HA -0.192 4.268 4.460 0.001 0.000 0.277 82 C C 2.455 177.438 174.990 -0.012 0.000 1.249 82 C CA 1.318 60.340 59.018 0.007 0.000 1.725 82 C CB -1.187 26.717 27.740 0.274 0.000 2.028 82 C HN 0.497 nan 8.230 nan 0.000 0.477 83 D N 0.984 121.427 120.400 0.072 0.000 2.149 83 D HA -0.097 4.543 4.640 0.001 0.000 0.198 83 D C 2.186 178.471 176.300 -0.026 0.000 0.990 83 D CA 1.691 55.724 54.000 0.055 0.000 0.839 83 D CB -0.459 40.388 40.800 0.078 0.000 0.948 83 D HN 0.534 nan 8.370 nan 0.000 0.460 84 A N -0.091 122.681 122.820 -0.080 0.000 2.119 84 A HA -0.001 4.319 4.320 0.001 0.000 0.217 84 A C 2.032 179.546 177.584 -0.118 0.000 1.153 84 A CA 0.511 52.493 52.037 -0.092 0.000 0.692 84 A CB -0.336 18.607 19.000 -0.095 0.000 0.799 84 A HN 0.241 nan 8.150 nan 0.000 0.458 85 L N -1.309 119.811 121.223 -0.172 0.000 2.607 85 L HA 0.285 4.625 4.340 0.001 0.000 0.228 85 L C 1.384 178.213 176.870 -0.070 0.000 1.123 85 L CA 0.168 54.927 54.840 -0.134 0.000 0.890 85 L CB 0.100 42.028 42.059 -0.218 0.000 1.103 85 L HN 0.290 nan 8.230 nan 0.000 0.468 86 I N -0.627 119.907 120.570 -0.059 0.000 4.070 86 I HA 0.096 4.267 4.170 0.001 0.000 0.328 86 I C 2.346 178.442 176.117 -0.036 0.000 1.298 86 I CA 0.241 61.512 61.300 -0.048 0.000 1.173 86 I CB 0.134 38.103 38.000 -0.052 0.000 1.051 86 I HN 0.167 nan 8.210 nan 0.000 0.409 87 G N 1.940 110.723 108.800 -0.028 0.000 2.549 87 G HA2 -0.231 3.729 3.960 0.001 0.000 0.222 87 G HA3 -0.231 3.729 3.960 0.001 0.000 0.222 87 G C 0.174 175.065 174.900 -0.015 0.000 1.100 87 G CA 1.667 46.755 45.100 -0.019 0.000 0.739 87 G HN 0.594 nan 8.290 nan 0.000 0.577 88 D N -3.807 116.585 120.400 -0.013 0.000 2.792 88 D HA 0.321 4.961 4.640 0.001 0.000 0.335 88 D C 0.009 176.311 176.300 0.002 0.000 1.353 88 D CA 0.017 54.014 54.000 -0.006 0.000 0.839 88 D CB 0.110 40.911 40.800 0.003 0.000 1.396 88 D HN 0.044 nan 8.370 nan 0.000 0.479 89 S N -2.010 113.699 115.700 0.015 0.000 2.741 89 S HA 0.222 4.692 4.470 0.001 0.000 0.247 89 S C 0.819 175.468 174.600 0.082 0.000 1.050 89 S CA -0.623 57.606 58.200 0.049 0.000 1.025 89 S CB 0.279 63.497 63.200 0.030 0.000 0.897 89 S HN 0.311 nan 8.310 nan 0.000 0.508 90 K N 1.238 121.671 120.400 0.055 0.000 2.147 90 K HA -0.011 4.309 4.320 0.001 0.000 0.205 90 K C 2.156 178.794 176.600 0.064 0.000 1.049 90 K CA 1.883 58.200 56.287 0.049 0.000 0.936 90 K CB -1.269 31.250 32.500 0.033 0.000 0.722 90 K HN 0.737 nan 8.250 nan 0.000 0.446 91 T N -0.188 114.414 114.554 0.080 0.000 2.770 91 T HA -0.091 4.259 4.350 0.001 0.000 0.263 91 T C 1.553 176.321 174.700 0.113 0.000 1.039 91 T CA 1.496 63.647 62.100 0.085 0.000 1.142 91 T CB -0.474 68.448 68.868 0.090 0.000 0.868 91 T HN 0.449 nan 8.240 nan 0.000 0.435 92 Y N 2.227 122.549 120.300 0.038 0.000 2.128 92 Y HA -0.100 4.450 4.550 0.001 0.000 0.284 92 Y C 2.553 178.500 175.900 0.078 0.000 1.154 92 Y CA 1.065 59.199 58.100 0.056 0.000 1.149 92 Y CB -0.786 37.694 38.460 0.033 0.000 0.976 92 Y HN 0.182 nan 8.280 nan 0.000 0.505 93 A N -0.112 122.758 122.820 0.084 0.000 1.908 93 A HA -0.268 4.052 4.320 0.001 0.000 0.218 93 A C 2.027 179.611 177.584 -0.001 0.000 1.181 93 A CA 2.135 54.177 52.037 0.008 0.000 0.627 93 A CB -1.151 17.872 19.000 0.038 0.000 0.818 93 A HN 0.611 nan 8.150 nan 0.000 0.445 94 D N 0.117 120.521 120.400 0.007 0.000 2.087 94 D HA -0.154 4.486 4.640 0.001 0.000 0.192 94 D C 1.842 178.133 176.300 -0.015 0.000 0.993 94 D CA 1.636 55.640 54.000 0.006 0.000 0.828 94 D CB -0.368 40.440 40.800 0.013 0.000 0.968 94 D HN 0.411 nan 8.370 nan 0.000 0.448 95 L N -0.719 120.475 121.223 -0.048 0.000 2.083 95 L HA -0.171 4.169 4.340 0.001 0.000 0.209 95 L C 2.459 179.263 176.870 -0.110 0.000 1.083 95 L CA 1.069 55.864 54.840 -0.075 0.000 0.752 95 L CB -0.634 41.379 42.059 -0.076 0.000 0.899 95 L HN 0.173 nan 8.230 nan 0.000 0.433 96 Y N 0.793 120.899 120.300 -0.324 0.000 2.133 96 Y HA -0.306 4.245 4.550 0.001 0.000 0.287 96 Y C 2.872 178.692 175.900 -0.133 0.000 1.134 96 Y CA 1.893 59.816 58.100 -0.295 0.000 1.133 96 Y CB -0.193 38.010 38.460 -0.428 0.000 0.987 96 Y HN 0.115 nan 8.280 nan 0.000 0.502 97 Q N -0.146 119.746 119.800 0.154 0.000 2.170 97 Q HA -0.204 4.136 4.340 0.001 0.000 0.203 97 Q C 2.376 178.384 176.000 0.014 0.000 0.976 97 Q CA 2.014 57.880 55.803 0.105 0.000 0.858 97 Q CB -0.057 28.734 28.738 0.088 0.000 0.907 97 Q HN 0.660 nan 8.270 nan 0.000 0.433 98 E N -1.050 119.144 120.200 -0.011 0.000 2.106 98 E HA -0.103 4.247 4.350 0.001 0.000 0.192 98 E C 1.941 178.521 176.600 -0.033 0.000 0.984 98 E CA 1.259 57.647 56.400 -0.020 0.000 0.806 98 E CB -0.743 28.944 29.700 -0.022 0.000 0.750 98 E HN 0.441 nan 8.360 nan 0.000 0.458 99 S N 0.649 116.314 115.700 -0.058 0.000 2.368 99 S HA -0.021 4.449 4.470 0.001 0.000 0.225 99 S C 1.981 176.628 174.600 0.077 0.000 1.030 99 S CA 1.541 59.732 58.200 -0.016 0.000 0.999 99 S CB -0.520 62.641 63.200 -0.065 0.000 0.844 99 S HN 0.495 nan 8.310 nan 0.000 0.459 100 I N 1.458 122.004 120.570 -0.040 0.000 2.113 100 I HA -0.265 3.905 4.170 0.001 0.000 0.238 100 I C 2.762 178.896 176.117 0.029 0.000 1.070 100 I CA 1.588 62.880 61.300 -0.013 0.000 1.332 100 I CB -0.532 37.436 38.000 -0.055 0.000 1.044 100 I HN 0.265 nan 8.210 nan 0.000 0.402 101 Q N 1.063 120.869 119.800 0.010 0.000 2.197 101 Q HA -0.304 4.036 4.340 0.001 0.000 0.211 101 Q C 2.040 178.039 176.000 -0.001 0.000 0.993 101 Q CA 2.080 57.887 55.803 0.007 0.000 0.883 101 Q CB -0.221 28.517 28.738 0.001 0.000 0.916 101 Q HN 0.538 nan 8.270 nan 0.000 0.418 102 Q N -1.481 118.311 119.800 -0.013 0.000 2.033 102 Q HA -0.134 4.206 4.340 0.001 0.000 0.196 102 Q C 2.047 178.012 176.000 -0.058 0.000 0.970 102 Q CA 1.299 57.069 55.803 -0.056 0.000 0.828 102 Q CB -0.194 28.480 28.738 -0.107 0.000 0.895 102 Q HN 0.641 nan 8.270 nan 0.000 0.440 103 H N 0.091 119.128 119.070 -0.055 0.000 2.496 103 H HA -0.145 4.412 4.556 0.001 0.000 0.296 103 H C 1.989 177.295 175.328 -0.036 0.000 1.107 103 H CA 1.237 57.256 56.048 -0.050 0.000 1.263 103 H CB -0.094 29.630 29.762 -0.064 0.000 1.369 103 H HN -0.000 nan 8.280 nan 0.000 0.541 104 V N 0.770 120.723 119.914 0.065 0.000 2.250 104 V HA -0.284 3.836 4.120 0.001 0.000 0.250 104 V C 0.989 177.085 176.094 0.004 0.000 1.060 104 V CA 1.758 64.074 62.300 0.026 0.000 1.030 104 V CB -0.304 31.527 31.823 0.014 0.000 0.643 104 V HN 0.488 nan 8.190 nan 0.000 0.445 105 D N 0.000 120.389 120.400 -0.019 0.000 6.856 105 D HA 0.000 4.640 4.640 0.001 0.000 0.175 105 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 105 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 105 D HN 0.000 nan 8.370 nan 0.000 0.683