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 3h0m_1_C DATA FIRST_RESID 2 DATA SEQUENCE VDREWVLKIA KLARLELKEE EIEVFQKQLS DILDFIDQLK ELDTENVEPY DATA SEQUENCE IQEFEETPMR EDEPHPSLDR EKALMNAPER KDGFFVVPRV V 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.039 176.094 -0.091 0.000 1.182 2 V CA 0.000 62.144 62.300 -0.261 0.000 1.235 2 V CB 0.000 31.438 31.823 -0.642 0.000 1.184 3 D N 2.807 123.202 120.400 -0.008 0.000 2.364 3 D HA 0.163 4.803 4.640 -0.002 0.000 0.236 3 D C 1.082 177.483 176.300 0.168 0.000 1.221 3 D CA 0.281 54.338 54.000 0.095 0.000 0.891 3 D CB 0.682 41.561 40.800 0.131 0.000 1.190 3 D HN 0.592 nan 8.370 nan 0.000 0.449 4 R N 0.843 121.418 120.500 0.126 0.000 2.066 4 R HA -0.147 4.192 4.340 -0.002 0.000 0.232 4 R C 1.778 178.166 176.300 0.148 0.000 1.131 4 R CA 1.310 57.487 56.100 0.127 0.000 0.955 4 R CB -0.035 30.313 30.300 0.080 0.000 0.851 4 R HN 0.570 nan 8.270 nan 0.000 0.432 5 E N -0.588 119.691 120.200 0.132 0.000 2.147 5 E HA -0.269 4.080 4.350 -0.002 0.000 0.199 5 E C 1.608 178.300 176.600 0.154 0.000 1.005 5 E CA 1.702 58.172 56.400 0.117 0.000 0.810 5 E CB -0.261 29.500 29.700 0.101 0.000 0.736 5 E HN 0.497 nan 8.360 nan 0.000 0.460 6 W N 0.298 121.611 121.300 0.021 0.000 2.381 6 W HA -0.195 4.465 4.660 0.001 0.000 0.301 6 W C 2.056 178.592 176.519 0.028 0.000 1.205 6 W CA 1.495 58.853 57.345 0.021 0.000 1.285 6 W CB -0.281 29.191 29.460 0.021 0.000 1.133 6 W HN -0.106 nan 8.180 nan 0.000 0.521 7 V N 1.042 121.160 119.914 0.341 0.000 2.295 7 V HA -0.330 3.789 4.120 -0.002 0.000 0.246 7 V C 2.290 178.404 176.094 0.033 0.000 1.049 7 V CA 1.982 64.414 62.300 0.220 0.000 1.024 7 V CB -1.108 30.886 31.823 0.285 0.000 0.648 7 V HN 0.222 nan 8.190 nan 0.000 0.447 8 L N -0.081 121.166 121.223 0.040 0.000 2.017 8 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 8 L C 2.635 179.469 176.870 -0.060 0.000 1.073 8 L CA 2.111 56.952 54.840 0.001 0.000 0.745 8 L CB -0.659 41.411 42.059 0.018 0.000 0.894 8 L HN 0.323 nan 8.230 nan 0.000 0.432 9 K N 0.323 120.664 120.400 -0.098 0.000 2.063 9 K HA -0.217 4.102 4.320 -0.002 0.000 0.208 9 K C 2.032 178.502 176.600 -0.218 0.000 1.048 9 K CA 1.446 57.645 56.287 -0.147 0.000 0.928 9 K CB 0.070 32.472 32.500 -0.164 0.000 0.713 9 K HN 0.178 nan 8.250 nan 0.000 0.442 10 I N 1.073 121.436 120.570 -0.345 0.000 2.406 10 I HA -0.110 4.059 4.170 -0.002 0.000 0.249 10 I C 2.530 178.523 176.117 -0.206 0.000 1.122 10 I CA 1.090 62.163 61.300 -0.379 0.000 1.431 10 I CB -1.458 36.132 38.000 -0.683 0.000 1.087 10 I HN 0.203 nan 8.210 nan 0.000 0.424 11 A N 0.912 123.650 122.820 -0.136 0.000 1.877 11 A HA -0.236 4.083 4.320 -0.002 0.000 0.216 11 A C 2.448 180.001 177.584 -0.051 0.000 1.186 11 A CA 1.659 53.663 52.037 -0.055 0.000 0.620 11 A CB -0.565 18.436 19.000 0.001 0.000 0.822 11 A HN 0.293 nan 8.150 nan 0.000 0.443 12 K N -0.439 119.925 120.400 -0.059 0.000 2.001 12 K HA -0.155 4.164 4.320 -0.002 0.000 0.214 12 K C 1.927 178.495 176.600 -0.054 0.000 1.050 12 K CA 1.817 58.075 56.287 -0.048 0.000 0.934 12 K CB -0.437 32.033 32.500 -0.050 0.000 0.718 12 K HN 0.489 nan 8.250 nan 0.000 0.443 13 L N 0.061 121.238 121.223 -0.077 0.000 2.129 13 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 13 L C 2.236 179.070 176.870 -0.060 0.000 1.087 13 L CA 1.326 56.123 54.840 -0.072 0.000 0.757 13 L CB -0.293 41.709 42.059 -0.095 0.000 0.896 13 L HN 0.262 nan 8.230 nan 0.000 0.434 14 A N -1.642 121.141 122.820 -0.062 0.000 2.275 14 A HA 0.080 4.399 4.320 -0.002 0.000 0.212 14 A C 0.538 178.103 177.584 -0.030 0.000 1.201 14 A CA -0.296 51.712 52.037 -0.048 0.000 0.843 14 A CB 0.114 19.081 19.000 -0.056 0.000 0.873 14 A HN 0.302 nan 8.150 nan 0.000 0.492 15 R N -1.119 119.365 120.500 -0.027 0.000 3.146 15 R HA -0.148 4.191 4.340 -0.002 0.000 0.250 15 R C -1.262 175.035 176.300 -0.005 0.000 0.912 15 R CA 0.648 56.738 56.100 -0.016 0.000 0.633 15 R CB -2.741 27.549 30.300 -0.016 0.000 1.180 15 R HN 0.514 nan 8.270 nan 0.000 0.464 16 L N 0.307 121.531 121.223 0.001 0.000 2.406 16 L HA 0.319 4.658 4.340 -0.002 0.000 0.270 16 L C 0.713 177.597 176.870 0.023 0.000 0.982 16 L CA -0.377 54.476 54.840 0.021 0.000 0.843 16 L CB 2.159 44.243 42.059 0.042 0.000 1.225 16 L HN 0.118 nan 8.230 nan 0.000 0.412 17 E N 4.784 124.995 120.200 0.019 0.000 1.941 17 E HA 0.261 4.610 4.350 -0.002 0.000 0.275 17 E C -0.660 175.952 176.600 0.021 0.000 1.113 17 E CA -0.460 55.950 56.400 0.015 0.000 0.878 17 E CB 0.579 30.283 29.700 0.008 0.000 1.070 17 E HN 0.510 nan 8.360 nan 0.000 0.399 18 L N 4.130 125.371 121.223 0.029 0.000 2.453 18 L HA 0.126 4.466 4.340 -0.002 0.000 0.272 18 L C 0.664 177.530 176.870 -0.007 0.000 1.182 18 L CA 0.249 55.103 54.840 0.025 0.000 0.858 18 L CB 0.469 42.559 42.059 0.051 0.000 1.120 18 L HN 0.336 nan 8.230 nan 0.000 0.474 19 K N 1.636 122.017 120.400 -0.032 0.000 2.185 19 K HA 0.025 4.344 4.320 -0.002 0.000 0.271 19 K C 0.713 177.277 176.600 -0.059 0.000 1.013 19 K CA -0.394 55.869 56.287 -0.041 0.000 0.943 19 K CB 1.120 33.593 32.500 -0.046 0.000 0.998 19 K HN 0.389 nan 8.250 nan 0.000 0.468 20 E N 2.098 122.272 120.200 -0.043 0.000 2.171 20 E HA -0.241 4.108 4.350 -0.002 0.000 0.197 20 E C 0.792 177.353 176.600 -0.065 0.000 0.997 20 E CA 1.789 58.165 56.400 -0.041 0.000 0.810 20 E CB 0.146 29.830 29.700 -0.027 0.000 0.738 20 E HN 0.551 nan 8.360 nan 0.000 0.467 21 E N 0.357 120.507 120.200 -0.083 0.000 2.077 21 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 21 E C 1.987 178.471 176.600 -0.193 0.000 0.989 21 E CA 1.510 57.844 56.400 -0.110 0.000 0.800 21 E CB -0.187 29.454 29.700 -0.098 0.000 0.746 21 E HN 0.424 nan 8.360 nan 0.000 0.452 22 E N 0.323 120.361 120.200 -0.269 0.000 2.106 22 E HA -0.126 4.223 4.350 -0.002 0.000 0.192 22 E C 2.061 178.398 176.600 -0.438 0.000 0.984 22 E CA 0.765 56.829 56.400 -0.560 0.000 0.806 22 E CB -0.147 29.233 29.700 -0.534 0.000 0.750 22 E HN 0.272 nan 8.360 nan 0.000 0.458 23 I N 1.291 121.765 120.570 -0.159 0.000 2.179 23 I HA -0.284 3.885 4.170 -0.002 0.000 0.242 23 I C 2.228 178.355 176.117 0.017 0.000 1.088 23 I CA 1.357 62.650 61.300 -0.012 0.000 1.357 23 I CB -0.222 37.787 38.000 0.015 0.000 1.051 23 I HN 0.102 nan 8.210 nan 0.000 0.409 24 E N 0.238 120.422 120.200 -0.027 0.000 2.046 24 E HA -0.152 4.197 4.350 -0.002 0.000 0.190 24 E C 2.361 178.966 176.600 0.008 0.000 0.982 24 E CA 1.192 57.591 56.400 -0.001 0.000 0.800 24 E CB -0.072 29.618 29.700 -0.017 0.000 0.756 24 E HN 0.252 nan 8.360 nan 0.000 0.449 25 V N 1.051 120.931 119.914 -0.057 0.000 2.332 25 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 25 V C 1.935 178.122 176.094 0.154 0.000 1.055 25 V CA 1.545 63.831 62.300 -0.023 0.000 1.038 25 V CB -0.455 31.283 31.823 -0.141 0.000 0.651 25 V HN 0.215 nan 8.190 nan 0.000 0.450 26 F N 0.242 120.216 119.950 0.041 0.000 2.502 26 F HA -0.017 4.509 4.527 -0.002 0.000 0.298 26 F C 2.396 178.244 175.800 0.080 0.000 1.111 26 F CA 0.336 58.374 58.000 0.063 0.000 1.445 26 F CB -0.968 38.078 39.000 0.078 0.000 1.081 26 F HN 0.279 nan 8.300 nan 0.000 0.558 27 Q N 0.119 120.063 119.800 0.240 0.000 2.016 27 Q HA -0.201 4.138 4.340 -0.002 0.000 0.200 27 Q C 2.346 178.396 176.000 0.084 0.000 0.978 27 Q CA 1.398 57.289 55.803 0.147 0.000 0.833 27 Q CB -0.187 28.610 28.738 0.098 0.000 0.895 27 Q HN 0.319 nan 8.270 nan 0.000 0.427 28 K N 0.833 121.281 120.400 0.078 0.000 1.984 28 K HA -0.172 4.147 4.320 -0.002 0.000 0.209 28 K C 2.110 178.739 176.600 0.049 0.000 1.046 28 K CA 1.325 57.639 56.287 0.045 0.000 0.934 28 K CB 0.031 32.553 32.500 0.036 0.000 0.717 28 K HN 0.209 nan 8.250 nan 0.000 0.438 29 Q N 0.509 120.365 119.800 0.093 0.000 2.077 29 Q HA -0.196 4.143 4.340 -0.002 0.000 0.206 29 Q C 2.291 178.317 176.000 0.042 0.000 0.989 29 Q CA 1.744 57.593 55.803 0.077 0.000 0.853 29 Q CB -0.177 28.646 28.738 0.142 0.000 0.907 29 Q HN 0.330 nan 8.270 nan 0.000 0.418 30 L N -0.089 121.170 121.223 0.059 0.000 2.027 30 L HA -0.159 4.180 4.340 -0.002 0.000 0.206 30 L C 2.554 179.404 176.870 -0.034 0.000 1.074 30 L CA 0.774 55.632 54.840 0.030 0.000 0.745 30 L CB -0.431 41.693 42.059 0.108 0.000 0.898 30 L HN 0.131 nan 8.230 nan 0.000 0.433 31 S N -0.036 115.624 115.700 -0.067 0.000 2.372 31 S HA -0.240 4.229 4.470 -0.002 0.000 0.227 31 S C 1.550 176.124 174.600 -0.044 0.000 1.044 31 S CA 1.824 59.963 58.200 -0.101 0.000 1.050 31 S CB -0.355 62.795 63.200 -0.084 0.000 0.901 31 S HN 0.450 nan 8.310 nan 0.000 0.447 32 D N 1.062 121.455 120.400 -0.012 0.000 2.117 32 D HA -0.023 4.616 4.640 -0.002 0.000 0.197 32 D C 1.835 178.168 176.300 0.055 0.000 0.987 32 D CA 0.880 54.887 54.000 0.010 0.000 0.829 32 D CB -0.398 40.397 40.800 -0.009 0.000 0.961 32 D HN 0.403 nan 8.370 nan 0.000 0.460 33 I N 0.255 120.855 120.570 0.050 0.000 2.394 33 I HA -0.208 3.961 4.170 -0.002 0.000 0.251 33 I C 1.934 178.130 176.117 0.132 0.000 1.136 33 I CA 0.390 61.763 61.300 0.122 0.000 1.425 33 I CB -0.056 37.991 38.000 0.078 0.000 1.079 33 I HN -0.019 nan 8.210 nan 0.000 0.425 34 L N 0.301 121.551 121.223 0.046 0.000 2.141 34 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 34 L C 2.063 178.942 176.870 0.016 0.000 1.094 34 L CA 1.751 56.597 54.840 0.011 0.000 0.763 34 L CB -1.108 40.909 42.059 -0.069 0.000 0.908 34 L HN 0.229 nan 8.230 nan 0.000 0.437 35 D N -1.260 119.159 120.400 0.032 0.000 2.097 35 D HA -0.210 4.429 4.640 -0.002 0.000 0.197 35 D C 2.082 178.434 176.300 0.087 0.000 0.984 35 D CA 0.875 54.899 54.000 0.040 0.000 0.826 35 D CB -0.176 40.648 40.800 0.040 0.000 0.973 35 D HN 0.226 nan 8.370 nan 0.000 0.460 36 F N 2.012 121.947 119.950 -0.024 0.000 2.154 36 F HA -0.161 4.365 4.527 -0.002 0.000 0.301 36 F C 2.028 177.819 175.800 -0.015 0.000 1.087 36 F CA 1.162 59.152 58.000 -0.017 0.000 1.274 36 F CB -0.164 38.827 39.000 -0.015 0.000 1.009 36 F HN -0.008 nan 8.300 nan 0.000 0.485 37 I N -3.351 117.154 120.570 -0.107 0.000 3.941 37 I HA 0.196 4.365 4.170 -0.002 0.000 0.321 37 I C 0.061 176.098 176.117 -0.132 0.000 1.284 37 I CA 0.106 61.287 61.300 -0.198 0.000 1.226 37 I CB -0.657 37.305 38.000 -0.064 0.000 1.045 37 I HN -0.217 nan 8.210 nan 0.000 0.420 38 D N 2.949 123.299 120.400 -0.083 0.000 2.745 38 D HA 0.033 4.673 4.640 -0.002 0.000 0.229 38 D C 1.122 177.379 176.300 -0.072 0.000 1.088 38 D CA 0.293 54.257 54.000 -0.060 0.000 1.054 38 D CB 0.289 41.067 40.800 -0.037 0.000 1.132 38 D HN 0.365 nan 8.370 nan 0.000 0.464 39 Q N -0.143 119.600 119.800 -0.094 0.000 2.280 39 Q HA 0.164 4.503 4.340 -0.002 0.000 0.228 39 Q C 1.649 177.611 176.000 -0.063 0.000 0.857 39 Q CA 0.156 55.907 55.803 -0.088 0.000 0.939 39 Q CB 0.642 29.305 28.738 -0.125 0.000 1.114 39 Q HN 0.468 nan 8.270 nan 0.000 0.514 40 L N 0.105 121.294 121.223 -0.056 0.000 2.509 40 L HA 0.065 4.404 4.340 -0.002 0.000 0.222 40 L C 1.986 178.840 176.870 -0.027 0.000 1.123 40 L CA 0.304 55.119 54.840 -0.042 0.000 0.856 40 L CB -0.147 41.889 42.059 -0.039 0.000 0.985 40 L HN 0.050 nan 8.230 nan 0.000 0.456 41 K N 1.018 121.403 120.400 -0.025 0.000 2.044 41 K HA -0.233 4.086 4.320 -0.002 0.000 0.210 41 K C 1.822 178.412 176.600 -0.016 0.000 1.049 41 K CA 1.870 58.147 56.287 -0.017 0.000 0.927 41 K CB -0.202 32.289 32.500 -0.016 0.000 0.713 41 K HN 0.346 nan 8.250 nan 0.000 0.443 42 E N 0.687 120.875 120.200 -0.019 0.000 2.197 42 E HA -0.216 4.133 4.350 -0.002 0.000 0.205 42 E C 0.395 176.987 176.600 -0.014 0.000 1.029 42 E CA 0.869 57.259 56.400 -0.017 0.000 0.828 42 E CB -0.345 29.342 29.700 -0.022 0.000 0.737 42 E HN 0.264 nan 8.360 nan 0.000 0.464 43 L N 1.405 122.619 121.223 -0.015 0.000 2.395 43 L HA 0.157 4.496 4.340 -0.002 0.000 0.269 43 L C 0.072 176.938 176.870 -0.007 0.000 1.133 43 L CA -0.627 54.206 54.840 -0.012 0.000 0.812 43 L CB 0.651 42.702 42.059 -0.013 0.000 1.125 43 L HN -0.038 nan 8.230 nan 0.000 0.452 44 D N 0.293 120.691 120.400 -0.004 0.000 2.274 44 D HA 0.215 4.854 4.640 -0.002 0.000 0.239 44 D C 0.460 176.760 176.300 0.002 0.000 1.104 44 D CA -0.352 53.648 54.000 -0.001 0.000 0.840 44 D CB 1.191 41.991 40.800 -0.001 0.000 1.100 44 D HN 0.590 nan 8.370 nan 0.000 0.477 45 T N -0.194 114.362 114.554 0.003 0.000 3.058 45 T HA 0.192 4.542 4.350 -0.002 0.000 0.278 45 T C 0.373 175.079 174.700 0.009 0.000 0.974 45 T CA -0.520 61.585 62.100 0.007 0.000 0.893 45 T CB -0.312 68.562 68.868 0.009 0.000 1.138 45 T HN 0.367 nan 8.240 nan 0.000 0.529 46 E N 3.040 123.244 120.200 0.006 0.000 2.502 46 E HA 0.059 4.408 4.350 -0.002 0.000 0.261 46 E C 0.145 176.749 176.600 0.006 0.000 0.974 46 E CA 0.051 56.455 56.400 0.006 0.000 0.936 46 E CB 0.089 29.791 29.700 0.004 0.000 0.926 46 E HN 0.294 nan 8.360 nan 0.000 0.459 47 N N -0.254 118.450 118.700 0.007 0.000 2.828 47 N HA -0.173 4.566 4.740 -0.002 0.000 0.248 47 N C -1.002 174.513 175.510 0.008 0.000 1.044 47 N CA 0.715 53.769 53.050 0.006 0.000 0.851 47 N CB -1.064 37.425 38.487 0.004 0.000 1.136 47 N HN 0.145 nan 8.380 nan 0.000 0.572 48 V N 1.225 121.147 119.914 0.012 0.000 2.398 48 V HA 0.230 4.349 4.120 -0.002 0.000 0.286 48 V C 0.562 176.669 176.094 0.022 0.000 1.026 48 V CA -0.668 61.643 62.300 0.018 0.000 0.868 48 V CB 2.293 34.130 31.823 0.023 0.000 0.982 48 V HN -0.039 nan 8.190 nan 0.000 0.443 49 E N 5.861 126.073 120.200 0.021 0.000 2.324 49 E HA 0.239 4.588 4.350 -0.002 0.000 0.271 49 E C -2.007 174.619 176.600 0.042 0.000 1.028 49 E CA -1.592 54.821 56.400 0.023 0.000 0.890 49 E CB 0.684 30.389 29.700 0.008 0.000 1.004 49 E HN 0.499 nan 8.360 nan 0.000 0.431 50 P HA -0.104 nan 4.420 nan 0.000 0.265 50 P C -0.294 177.066 177.300 0.099 0.000 1.187 50 P CA 0.068 63.215 63.100 0.078 0.000 0.766 50 P CB 0.187 31.924 31.700 0.063 0.000 0.820 51 Y N 3.451 123.765 120.300 0.022 0.000 2.632 51 Y HA 0.176 4.725 4.550 -0.002 0.000 0.329 51 Y C 0.353 176.279 175.900 0.044 0.000 1.174 51 Y CA 0.519 58.636 58.100 0.029 0.000 1.469 51 Y CB -0.083 38.389 38.460 0.021 0.000 1.242 51 Y HN 0.147 nan 8.280 nan 0.000 0.540 52 I N 5.536 125.802 120.570 -0.505 0.000 2.686 52 I HA 0.249 4.418 4.170 -0.002 0.000 0.295 52 I C -1.043 174.763 176.117 -0.518 0.000 1.114 52 I CA -1.469 59.638 61.300 -0.321 0.000 1.038 52 I CB 2.177 40.169 38.000 -0.013 0.000 1.238 52 I HN 0.544 nan 8.210 nan 0.000 0.420 53 Q N 2.971 122.618 119.800 -0.255 0.000 2.395 53 Q HA 0.255 4.594 4.340 -0.002 0.000 0.271 53 Q C -0.499 175.554 176.000 0.089 0.000 1.026 53 Q CA -0.294 55.447 55.803 -0.104 0.000 0.900 53 Q CB 1.038 29.802 28.738 0.043 0.000 1.266 53 Q HN 0.480 nan 8.270 nan 0.000 0.430 54 E N 1.263 121.494 120.200 0.050 0.000 2.404 54 E HA 0.288 4.637 4.350 -0.002 0.000 0.261 54 E C -0.833 175.913 176.600 0.243 0.000 1.074 54 E CA 0.073 56.509 56.400 0.059 0.000 0.917 54 E CB 0.379 30.071 29.700 -0.013 0.000 0.965 54 E HN 0.535 nan 8.360 nan 0.000 0.433 55 F N -0.569 119.354 119.950 -0.044 0.000 2.686 55 F HA 0.189 4.715 4.527 -0.002 0.000 0.315 55 F C -0.104 175.681 175.800 -0.025 0.000 1.088 55 F CA -0.845 57.137 58.000 -0.029 0.000 1.034 55 F CB 0.702 39.685 39.000 -0.028 0.000 1.280 55 F HN 0.304 nan 8.300 nan 0.000 0.463 56 E N 1.143 121.356 120.200 0.021 0.000 2.075 56 E HA 0.211 4.561 4.350 -0.002 0.000 0.190 56 E C -0.348 176.263 176.600 0.018 0.000 0.969 56 E CA 1.377 57.740 56.400 -0.062 0.000 0.815 56 E CB 0.297 29.988 29.700 -0.014 0.000 0.776 56 E HN 0.711 nan 8.360 nan 0.000 0.457 57 E N -0.411 119.883 120.200 0.157 0.000 2.312 57 E HA 0.313 4.663 4.350 -0.002 0.000 0.267 57 E C -1.123 175.637 176.600 0.268 0.000 0.894 57 E CA -0.708 55.798 56.400 0.177 0.000 0.773 57 E CB 1.953 31.707 29.700 0.091 0.000 1.241 57 E HN -0.077 nan 8.360 nan 0.000 0.432 58 T N 3.930 118.604 114.554 0.200 0.000 2.817 58 T HA 0.127 4.476 4.350 -0.002 0.000 0.295 58 T C -2.089 172.631 174.700 0.033 0.000 0.958 58 T CA -0.947 61.201 62.100 0.079 0.000 1.157 58 T CB 0.067 68.963 68.868 0.047 0.000 0.898 58 T HN 0.205 nan 8.240 nan 0.000 0.536 59 P HA 0.221 nan 4.420 nan 0.000 0.265 59 P C -0.699 176.596 177.300 -0.009 0.000 1.222 59 P CA 0.100 63.196 63.100 -0.006 0.000 0.767 59 P CB 0.377 32.060 31.700 -0.028 0.000 0.801 60 M N 2.477 122.079 119.600 0.004 0.000 2.727 60 M HA 0.510 4.989 4.480 -0.002 0.000 0.300 60 M C 0.171 176.477 176.300 0.010 0.000 1.246 60 M CA -0.924 54.378 55.300 0.004 0.000 0.835 60 M CB 3.316 35.919 32.600 0.005 0.000 1.755 60 M HN 0.226 nan 8.290 nan 0.000 0.473 61 R N 0.820 121.325 120.500 0.009 0.000 2.628 61 R HA 0.368 4.707 4.340 -0.002 0.000 0.288 61 R C -1.156 175.143 176.300 -0.002 0.000 0.980 61 R CA -0.667 55.442 56.100 0.015 0.000 0.891 61 R CB 1.596 31.913 30.300 0.028 0.000 1.188 61 R HN 0.542 nan 8.270 nan 0.000 0.450 62 E N 1.765 121.963 120.200 -0.005 0.000 2.436 62 E HA -0.092 4.257 4.350 -0.002 0.000 0.262 62 E C -0.490 176.079 176.600 -0.052 0.000 1.063 62 E CA 0.339 56.726 56.400 -0.022 0.000 0.944 62 E CB 0.552 30.241 29.700 -0.019 0.000 0.950 62 E HN 0.539 nan 8.360 nan 0.000 0.444 63 D N 2.134 122.504 120.400 -0.049 0.000 2.801 63 D HA 0.035 4.674 4.640 -0.002 0.000 0.232 63 D C -0.790 175.458 176.300 -0.086 0.000 1.128 63 D CA 0.108 54.071 54.000 -0.062 0.000 1.003 63 D CB -0.289 40.487 40.800 -0.040 0.000 1.110 63 D HN 0.207 nan 8.370 nan 0.000 0.477 64 E N 1.073 121.187 120.200 -0.142 0.000 2.210 64 E HA 0.406 4.756 4.350 -0.002 0.000 0.266 64 E C -2.208 174.223 176.600 -0.282 0.000 0.883 64 E CA -2.048 54.251 56.400 -0.167 0.000 0.761 64 E CB 1.463 31.078 29.700 -0.142 0.000 1.156 64 E HN 0.181 nan 8.360 nan 0.000 0.412 65 P HA 0.058 nan 4.420 nan 0.000 0.268 65 P C -1.127 176.084 177.300 -0.149 0.000 1.204 65 P CA 0.134 63.143 63.100 -0.152 0.000 0.768 65 P CB 0.478 32.143 31.700 -0.059 0.000 0.842 66 H N 1.848 120.917 119.070 -0.002 0.000 2.492 66 H HA 0.344 4.899 4.556 -0.002 0.000 0.345 66 H C -1.854 173.472 175.328 -0.002 0.000 1.136 66 H CA -2.158 53.889 56.048 -0.002 0.000 1.202 66 H CB 0.079 29.840 29.762 -0.001 0.000 1.524 66 H HN 0.281 nan 8.280 nan 0.000 0.506 67 P HA 0.000 nan 4.420 nan 0.000 0.260 67 P C 0.084 177.417 177.300 0.055 0.000 1.185 67 P CA 0.363 63.501 63.100 0.064 0.000 0.763 67 P CB 0.526 32.249 31.700 0.039 0.000 0.776 68 S N 1.941 117.665 115.700 0.040 0.000 2.596 68 S HA 0.108 4.577 4.470 -0.002 0.000 0.260 68 S C 0.304 174.916 174.600 0.019 0.000 1.336 68 S CA -0.487 57.731 58.200 0.030 0.000 0.993 68 S CB 0.139 63.351 63.200 0.019 0.000 0.923 68 S HN 0.358 nan 8.310 nan 0.000 0.567 69 L N 2.245 123.479 121.223 0.018 0.000 2.416 69 L HA 0.181 4.521 4.340 -0.002 0.000 0.272 69 L C 0.114 176.986 176.870 0.004 0.000 1.161 69 L CA -0.122 54.726 54.840 0.013 0.000 0.845 69 L CB 0.311 42.383 42.059 0.022 0.000 1.119 69 L HN 0.663 nan 8.230 nan 0.000 0.464 70 D N 3.015 123.414 120.400 -0.002 0.000 2.493 70 D HA -0.052 4.587 4.640 -0.002 0.000 0.240 70 D C 1.224 177.512 176.300 -0.019 0.000 1.142 70 D CA 0.373 54.366 54.000 -0.012 0.000 0.872 70 D CB 0.681 41.474 40.800 -0.011 0.000 1.173 70 D HN 0.560 nan 8.370 nan 0.000 0.467 71 R N 2.283 122.760 120.500 -0.038 0.000 2.120 71 R HA -0.205 4.134 4.340 -0.002 0.000 0.234 71 R C 1.595 177.853 176.300 -0.070 0.000 1.123 71 R CA 1.563 57.624 56.100 -0.064 0.000 0.975 71 R CB -0.037 30.206 30.300 -0.094 0.000 0.866 71 R HN 0.667 nan 8.270 nan 0.000 0.446 72 E N 0.948 121.117 120.200 -0.051 0.000 2.031 72 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 72 E C 1.486 178.071 176.600 -0.025 0.000 0.994 72 E CA 1.880 58.255 56.400 -0.042 0.000 0.800 72 E CB 0.046 29.728 29.700 -0.030 0.000 0.752 72 E HN 0.268 nan 8.360 nan 0.000 0.447 73 K N -0.323 120.070 120.400 -0.012 0.000 2.148 73 K HA 0.037 4.356 4.320 -0.002 0.000 0.204 73 K C 2.081 178.695 176.600 0.023 0.000 1.050 73 K CA 0.954 57.245 56.287 0.005 0.000 0.942 73 K CB -0.138 32.367 32.500 0.007 0.000 0.724 73 K HN 0.229 nan 8.250 nan 0.000 0.446 74 A N 0.615 123.447 122.820 0.021 0.000 2.015 74 A HA -0.082 4.237 4.320 -0.002 0.000 0.219 74 A C 1.790 179.428 177.584 0.091 0.000 1.163 74 A CA 1.090 53.167 52.037 0.068 0.000 0.646 74 A CB -0.070 18.965 19.000 0.058 0.000 0.806 74 A HN 0.117 nan 8.150 nan 0.000 0.448 75 L N -0.718 120.497 121.223 -0.014 0.000 2.575 75 L HA 0.065 4.404 4.340 -0.002 0.000 0.228 75 L C 2.508 179.382 176.870 0.006 0.000 1.075 75 L CA 1.291 56.086 54.840 -0.075 0.000 0.867 75 L CB -0.771 41.152 42.059 -0.227 0.000 1.097 75 L HN 0.715 nan 8.230 nan 0.000 0.485 76 M N -1.196 118.411 119.600 0.012 0.000 2.143 76 M HA -0.230 4.249 4.480 -0.002 0.000 0.258 76 M C 1.190 177.514 176.300 0.040 0.000 1.071 76 M CA 1.976 57.287 55.300 0.018 0.000 1.088 76 M CB -0.654 31.954 32.600 0.014 0.000 1.360 76 M HN 0.117 nan 8.290 nan 0.000 0.404 77 N N 1.369 120.108 118.700 0.066 0.000 2.467 77 N HA 0.208 4.947 4.740 -0.002 0.000 0.184 77 N C 0.150 175.716 175.510 0.093 0.000 1.106 77 N CA 0.639 53.731 53.050 0.069 0.000 0.892 77 N CB 0.073 38.600 38.487 0.066 0.000 0.969 77 N HN 0.488 nan 8.380 nan 0.000 0.454 78 A N 2.013 124.912 122.820 0.131 0.000 2.524 78 A HA 0.197 4.516 4.320 -0.002 0.000 0.250 78 A C -0.974 176.676 177.584 0.110 0.000 1.078 78 A CA -0.876 51.268 52.037 0.178 0.000 0.761 78 A CB 0.255 19.398 19.000 0.239 0.000 1.012 78 A HN 0.022 nan 8.150 nan 0.000 0.500 79 P HA -0.138 nan 4.420 nan 0.000 0.216 79 P C 0.308 177.647 177.300 0.065 0.000 1.154 79 P CA 1.584 64.725 63.100 0.068 0.000 0.865 79 P CB 0.314 32.050 31.700 0.060 0.000 0.789 80 E N -1.024 119.227 120.200 0.086 0.000 2.291 80 E HA 0.320 4.669 4.350 -0.002 0.000 0.276 80 E C -0.766 175.882 176.600 0.080 0.000 0.896 80 E CA -0.898 55.544 56.400 0.069 0.000 0.774 80 E CB 1.348 31.085 29.700 0.061 0.000 1.227 80 E HN -0.045 nan 8.360 nan 0.000 0.413 81 R N 2.757 123.282 120.500 0.043 0.000 2.837 81 R HA 0.658 4.997 4.340 -0.002 0.000 0.271 81 R C -1.314 175.001 176.300 0.026 0.000 0.993 81 R CA -1.104 55.005 56.100 0.015 0.000 0.931 81 R CB 2.115 32.380 30.300 -0.058 0.000 1.206 81 R HN 0.308 nan 8.270 nan 0.000 0.474 82 K N 1.217 121.649 120.400 0.053 0.000 2.616 82 K HA 0.134 4.453 4.320 -0.002 0.000 0.255 82 K C -1.176 175.531 176.600 0.178 0.000 0.995 82 K CA -0.378 55.962 56.287 0.088 0.000 0.860 82 K CB 1.038 33.586 32.500 0.079 0.000 1.264 82 K HN 0.812 nan 8.250 nan 0.000 0.451 83 D N 3.071 123.536 120.400 0.107 0.000 2.911 83 D HA -0.206 4.433 4.640 -0.002 0.000 0.227 83 D C 0.599 176.908 176.300 0.016 0.000 1.164 83 D CA 2.037 56.110 54.000 0.122 0.000 0.782 83 D CB -1.023 39.916 40.800 0.232 0.000 1.094 83 D HN 1.116 nan 8.370 nan 0.000 0.425 84 G N -1.354 107.381 108.800 -0.108 0.000 2.176 84 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.232 84 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.232 84 G C 0.041 174.626 174.900 -0.525 0.000 0.986 84 G CA 0.014 44.908 45.100 -0.344 0.000 0.643 84 G HN 0.355 nan 8.290 nan 0.000 0.522 85 F N 0.117 119.963 119.950 -0.174 0.000 2.480 85 F HA 0.749 5.275 4.527 -0.002 0.000 0.329 85 F C 0.531 176.213 175.800 -0.196 0.000 1.091 85 F CA -1.414 56.499 58.000 -0.145 0.000 0.972 85 F CB 1.042 40.024 39.000 -0.030 0.000 1.150 85 F HN -0.051 nan 8.300 nan 0.000 0.467 86 F N 1.989 122.052 119.950 0.189 0.000 2.538 86 F HA 0.348 4.874 4.527 -0.001 0.000 0.371 86 F C 0.184 176.053 175.800 0.116 0.000 1.087 86 F CA -0.425 57.645 58.000 0.116 0.000 1.250 86 F CB 0.289 39.336 39.000 0.079 0.000 1.110 86 F HN -0.029 nan 8.300 nan 0.000 0.570 87 V N 5.029 125.089 119.914 0.243 0.000 2.370 87 V HA 0.584 4.703 4.120 -0.002 0.000 0.283 87 V C -0.235 175.927 176.094 0.113 0.000 1.023 87 V CA -0.720 61.664 62.300 0.140 0.000 0.857 87 V CB 1.256 33.132 31.823 0.089 0.000 0.985 87 V HN 0.650 nan 8.190 nan 0.000 0.443 88 V N 3.319 123.281 119.914 0.081 0.000 3.074 88 V HA 0.800 4.919 4.120 -0.002 0.000 0.314 88 V C -2.348 173.763 176.094 0.028 0.000 1.117 88 V CA -2.174 60.157 62.300 0.051 0.000 1.014 88 V CB 1.690 33.539 31.823 0.043 0.000 1.057 88 V HN 0.739 nan 8.190 nan 0.000 0.438 89 P HA 0.120 nan 4.420 nan 0.000 0.264 89 P C -0.136 177.166 177.300 0.004 0.000 1.183 89 P CA -0.142 62.963 63.100 0.009 0.000 0.763 89 P CB 0.402 32.107 31.700 0.007 0.000 0.807 90 R N 1.654 122.153 120.500 -0.002 0.000 2.566 90 R HA 0.147 4.486 4.340 -0.002 0.000 0.273 90 R C 0.079 176.377 176.300 -0.005 0.000 0.981 90 R CA -0.063 56.033 56.100 -0.007 0.000 1.091 90 R CB 0.083 30.377 30.300 -0.011 0.000 0.924 90 R HN 0.451 nan 8.270 nan 0.000 0.411 91 V N 3.579 123.490 119.914 -0.005 0.000 2.581 91 V HA 0.622 4.741 4.120 -0.002 0.000 0.303 91 V C 0.302 176.392 176.094 -0.006 0.000 1.041 91 V CA -0.834 61.464 62.300 -0.004 0.000 0.907 91 V CB 1.447 33.268 31.823 -0.002 0.000 0.994 91 V HN 0.658 nan 8.190 nan 0.000 0.442 92 V N 0.000 119.910 119.914 -0.006 0.000 2.409 92 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 92 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 92 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 92 V HN 0.000 nan 8.190 nan 0.000 0.556