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 2ope_1_C DATA FIRST_RESID 29 DATA SEQUENCE EKGYQSQLYT EMVGINNISK QFILKNPLDD NQTIKSKLER FVSGYKMNPK DATA SEQUENCE IAEKYNVSVH FVXXXXXRAY SLVGVPKTGT GYTLSVWMNS VGDGYKcRDA DATA SEQUENCE ASARAHLETL SXXVGcEA 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 29 E HA 0.000 nan 4.350 nan 0.000 0.291 29 E C 0.000 176.575 176.600 -0.041 0.000 1.382 29 E CA 0.000 56.274 56.400 -0.210 0.000 0.976 29 E CB 0.000 29.346 29.700 -0.591 0.000 0.812 30 K N 0.536 120.949 120.400 0.022 0.000 2.284 30 K HA 0.277 4.595 4.320 -0.004 0.000 0.198 30 K C 1.792 178.425 176.600 0.055 0.000 1.048 30 K CA 0.972 57.277 56.287 0.029 0.000 0.987 30 K CB -0.548 31.953 32.500 0.002 0.000 0.800 30 K HN 0.199 nan 8.250 nan 0.000 0.486 31 G N -0.418 108.429 108.800 0.079 0.000 2.421 31 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.216 31 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.216 31 G C 1.664 176.593 174.900 0.049 0.000 1.171 31 G CA 1.051 46.172 45.100 0.033 0.000 0.775 31 G HN 0.527 nan 8.290 nan 0.000 0.543 32 Y N 0.536 120.912 120.300 0.127 0.000 2.165 32 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 32 Y C 3.100 179.112 175.900 0.186 0.000 1.155 32 Y CA 1.901 60.151 58.100 0.250 0.000 1.164 32 Y CB -0.249 38.479 38.460 0.447 0.000 0.978 32 Y HN 0.272 nan 8.280 nan 0.000 0.513 33 Q N -0.376 119.571 119.800 0.245 0.000 2.096 33 Q HA -0.213 4.125 4.340 -0.004 0.000 0.204 33 Q C 2.186 178.202 176.000 0.026 0.000 0.982 33 Q CA 2.138 57.976 55.803 0.058 0.000 0.850 33 Q CB -0.140 28.625 28.738 0.046 0.000 0.901 33 Q HN 0.398 nan 8.270 nan 0.000 0.422 34 S N 0.205 115.921 115.700 0.026 0.000 2.406 34 S HA -0.100 4.367 4.470 -0.004 0.000 0.228 34 S C 1.785 176.398 174.600 0.022 0.000 1.020 34 S CA 0.791 58.983 58.200 -0.013 0.000 0.965 34 S CB -0.051 63.118 63.200 -0.051 0.000 0.798 34 S HN 0.381 nan 8.310 nan 0.000 0.488 35 Q N 0.688 120.502 119.800 0.024 0.000 2.083 35 Q HA 0.055 4.392 4.340 -0.004 0.000 0.198 35 Q C 2.311 178.348 176.000 0.062 0.000 0.969 35 Q CA 0.635 56.457 55.803 0.031 0.000 0.838 35 Q CB -0.777 27.957 28.738 -0.006 0.000 0.900 35 Q HN 0.447 nan 8.270 nan 0.000 0.436 36 L N 0.321 121.569 121.223 0.041 0.000 1.978 36 L HA -0.267 4.070 4.340 -0.004 0.000 0.218 36 L C 2.281 179.151 176.870 -0.000 0.000 1.075 36 L CA 2.058 56.873 54.840 -0.041 0.000 0.767 36 L CB -1.260 40.575 42.059 -0.373 0.000 0.890 36 L HN 0.253 nan 8.230 nan 0.000 0.434 37 Y N 0.012 120.247 120.300 -0.109 0.000 2.081 37 Y HA -0.352 4.196 4.550 -0.004 0.000 0.280 37 Y C 2.423 178.286 175.900 -0.063 0.000 1.163 37 Y CA 2.557 60.603 58.100 -0.091 0.000 1.135 37 Y CB -0.435 37.967 38.460 -0.096 0.000 0.970 37 Y HN 0.324 nan 8.280 nan 0.000 0.498 38 T N 0.440 115.163 114.554 0.281 0.000 2.759 38 T HA -0.188 4.160 4.350 -0.004 0.000 0.269 38 T C 1.569 176.322 174.700 0.088 0.000 1.042 38 T CA 1.555 63.761 62.100 0.177 0.000 1.140 38 T CB -0.209 68.716 68.868 0.095 0.000 0.864 38 T HN 0.421 nan 8.240 nan 0.000 0.455 39 E N 0.804 121.043 120.200 0.064 0.000 2.106 39 E HA 0.017 4.364 4.350 -0.004 0.000 0.192 39 E C 2.161 178.730 176.600 -0.051 0.000 0.984 39 E CA 0.842 57.270 56.400 0.047 0.000 0.806 39 E CB -0.202 29.547 29.700 0.083 0.000 0.750 39 E HN 0.563 nan 8.360 nan 0.000 0.458 40 M N 0.108 119.650 119.600 -0.097 0.000 2.254 40 M HA -0.092 4.386 4.480 -0.004 0.000 0.265 40 M C 2.352 178.552 176.300 -0.167 0.000 1.066 40 M CA 0.662 55.855 55.300 -0.177 0.000 1.123 40 M CB -0.017 32.447 32.600 -0.225 0.000 1.388 40 M HN -0.068 nan 8.290 nan 0.000 0.425 41 V N 0.411 120.247 119.914 -0.131 0.000 2.343 41 V HA -0.182 3.935 4.120 -0.004 0.000 0.247 41 V C 2.607 178.692 176.094 -0.014 0.000 1.051 41 V CA 2.171 64.432 62.300 -0.065 0.000 1.036 41 V CB -1.624 30.215 31.823 0.026 0.000 0.654 41 V HN 0.607 nan 8.190 nan 0.000 0.451 42 G N 0.204 109.000 108.800 -0.006 0.000 2.476 42 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.218 42 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.218 42 G C 1.561 176.460 174.900 -0.002 0.000 1.164 42 G CA 1.278 46.394 45.100 0.027 0.000 0.768 42 G HN 0.507 nan 8.290 nan 0.000 0.560 43 I N 0.657 121.126 120.570 -0.169 0.000 2.226 43 I HA -0.178 3.989 4.170 -0.004 0.000 0.245 43 I C 2.644 178.798 176.117 0.061 0.000 1.100 43 I CA 1.060 62.243 61.300 -0.196 0.000 1.374 43 I CB -0.284 37.430 38.000 -0.477 0.000 1.057 43 I HN 0.107 nan 8.210 nan 0.000 0.413 44 N N 1.312 120.040 118.700 0.046 0.000 2.084 44 N HA -0.176 4.562 4.740 -0.004 0.000 0.190 44 N C 1.587 177.199 175.510 0.171 0.000 1.030 44 N CA 1.461 54.609 53.050 0.163 0.000 0.849 44 N CB -0.333 38.207 38.487 0.090 0.000 1.012 44 N HN 0.231 nan 8.380 nan 0.000 0.423 45 N N 0.834 119.595 118.700 0.102 0.000 2.018 45 N HA -0.134 4.604 4.740 -0.004 0.000 0.196 45 N C 1.896 177.462 175.510 0.093 0.000 1.043 45 N CA 1.183 54.288 53.050 0.092 0.000 0.856 45 N CB -0.530 37.999 38.487 0.070 0.000 1.042 45 N HN 0.379 nan 8.380 nan 0.000 0.423 46 I N 0.422 121.046 120.570 0.090 0.000 2.361 46 I HA -0.181 3.987 4.170 -0.004 0.000 0.251 46 I C 2.063 178.143 176.117 -0.061 0.000 1.133 46 I CA 0.769 62.072 61.300 0.006 0.000 1.413 46 I CB -0.163 37.835 38.000 -0.004 0.000 1.073 46 I HN 0.012 nan 8.210 nan 0.000 0.424 47 S N 0.440 116.160 115.700 0.034 0.000 2.371 47 S HA -0.150 4.317 4.470 -0.004 0.000 0.224 47 S C 2.487 177.199 174.600 0.187 0.000 1.029 47 S CA 1.615 59.821 58.200 0.011 0.000 0.978 47 S CB -0.314 62.805 63.200 -0.134 0.000 0.833 47 S HN 0.549 nan 8.310 nan 0.000 0.466 48 K N 1.320 121.892 120.400 0.287 0.000 2.025 48 K HA -0.012 4.306 4.320 -0.004 0.000 0.207 48 K C 1.937 178.626 176.600 0.148 0.000 1.049 48 K CA 1.706 58.164 56.287 0.286 0.000 0.933 48 K CB -1.207 31.425 32.500 0.220 0.000 0.714 48 K HN 0.322 nan 8.250 nan 0.000 0.438 49 Q N -0.656 119.208 119.800 0.107 0.000 2.047 49 Q HA -0.183 4.154 4.340 -0.004 0.000 0.211 49 Q C 1.909 177.939 176.000 0.050 0.000 1.005 49 Q CA 2.851 58.692 55.803 0.063 0.000 0.866 49 Q CB -0.563 28.208 28.738 0.055 0.000 0.938 49 Q HN 0.702 nan 8.270 nan 0.000 0.414 50 F N -0.247 119.668 119.950 -0.058 0.000 2.126 50 F HA -0.195 4.330 4.527 -0.003 0.000 0.299 50 F C 1.791 177.576 175.800 -0.025 0.000 1.096 50 F CA 1.490 59.442 58.000 -0.080 0.000 1.255 50 F CB -0.214 38.681 39.000 -0.174 0.000 0.997 50 F HN 0.131 nan 8.300 nan 0.000 0.479 51 I N 0.242 120.651 120.570 -0.268 0.000 2.179 51 I HA -0.334 3.834 4.170 -0.004 0.000 0.242 51 I C 2.397 178.382 176.117 -0.220 0.000 1.088 51 I CA 1.327 62.455 61.300 -0.288 0.000 1.357 51 I CB -0.460 37.583 38.000 0.071 0.000 1.051 51 I HN 0.242 nan 8.210 nan 0.000 0.409 52 L N 0.263 121.425 121.223 -0.102 0.000 2.083 52 L HA -0.220 4.117 4.340 -0.004 0.000 0.209 52 L C 2.140 178.947 176.870 -0.106 0.000 1.083 52 L CA 1.533 56.330 54.840 -0.072 0.000 0.752 52 L CB -0.449 41.596 42.059 -0.023 0.000 0.899 52 L HN 0.223 nan 8.230 nan 0.000 0.433 53 K N -0.464 119.851 120.400 -0.141 0.000 2.444 53 K HA 0.068 4.386 4.320 -0.004 0.000 0.193 53 K C 0.267 176.761 176.600 -0.176 0.000 1.024 53 K CA 0.132 56.347 56.287 -0.120 0.000 1.077 53 K CB 0.195 32.654 32.500 -0.068 0.000 0.833 53 K HN 0.270 nan 8.250 nan 0.000 0.517 54 N N 1.750 120.262 118.700 -0.314 0.000 2.735 54 N HA 0.093 4.831 4.740 -0.004 0.000 0.312 54 N C -2.215 173.158 175.510 -0.230 0.000 1.843 54 N CA -0.876 51.982 53.050 -0.319 0.000 0.945 54 N CB 1.167 39.308 38.487 -0.577 0.000 1.299 54 N HN 0.057 nan 8.380 nan 0.000 0.489 55 P HA -0.026 nan 4.420 nan 0.000 0.223 55 P C 1.123 178.383 177.300 -0.065 0.000 1.151 55 P CA 0.649 63.694 63.100 -0.091 0.000 0.787 55 P CB 0.542 32.205 31.700 -0.062 0.000 0.788 56 L N -1.001 120.186 121.223 -0.061 0.000 2.592 56 L HA 0.173 4.511 4.340 -0.004 0.000 0.227 56 L C 0.286 177.137 176.870 -0.032 0.000 1.127 56 L CA -0.108 54.710 54.840 -0.038 0.000 0.884 56 L CB -0.585 41.457 42.059 -0.027 0.000 1.065 56 L HN -0.166 nan 8.230 nan 0.000 0.457 57 D N 1.930 122.302 120.400 -0.046 0.000 2.424 57 D HA 0.037 4.674 4.640 -0.004 0.000 0.244 57 D C 0.114 176.403 176.300 -0.019 0.000 1.134 57 D CA 0.121 54.108 54.000 -0.022 0.000 0.881 57 D CB 0.778 41.568 40.800 -0.017 0.000 1.191 57 D HN 0.194 nan 8.370 nan 0.000 0.445 58 D N 1.761 122.156 120.400 -0.009 0.000 2.358 58 D HA 0.004 4.642 4.640 -0.004 0.000 0.244 58 D C 0.798 177.086 176.300 -0.019 0.000 1.163 58 D CA -0.491 53.500 54.000 -0.013 0.000 0.945 58 D CB 0.822 41.615 40.800 -0.012 0.000 1.152 58 D HN 0.076 nan 8.370 nan 0.000 0.451 59 N N 0.673 119.357 118.700 -0.027 0.000 2.064 59 N HA -0.231 4.506 4.740 -0.004 0.000 0.200 59 N C 1.612 177.070 175.510 -0.087 0.000 1.028 59 N CA 1.640 54.660 53.050 -0.051 0.000 0.880 59 N CB -0.340 38.117 38.487 -0.050 0.000 1.062 59 N HN 0.530 nan 8.380 nan 0.000 0.454 60 Q N -0.039 119.717 119.800 -0.073 0.000 2.167 60 Q HA 0.013 4.351 4.340 -0.004 0.000 0.202 60 Q C 1.964 177.927 176.000 -0.061 0.000 0.970 60 Q CA 1.005 56.755 55.803 -0.089 0.000 0.855 60 Q CB -0.663 28.038 28.738 -0.062 0.000 0.911 60 Q HN 0.473 nan 8.270 nan 0.000 0.438 61 T N 1.980 116.521 114.554 -0.023 0.000 2.708 61 T HA -0.100 4.248 4.350 -0.004 0.000 0.266 61 T C 1.927 176.664 174.700 0.061 0.000 1.037 61 T CA 0.750 62.860 62.100 0.018 0.000 1.146 61 T CB -0.062 68.826 68.868 0.033 0.000 0.865 61 T HN 0.111 nan 8.240 nan 0.000 0.435 62 I N 1.623 122.230 120.570 0.063 0.000 2.127 62 I HA -0.178 3.990 4.170 -0.004 0.000 0.241 62 I C 2.453 178.623 176.117 0.087 0.000 1.075 62 I CA 1.593 62.982 61.300 0.148 0.000 1.334 62 I CB -1.061 36.988 38.000 0.082 0.000 1.040 62 I HN 0.313 nan 8.210 nan 0.000 0.405 63 K N 1.037 121.341 120.400 -0.161 0.000 1.991 63 K HA -0.184 4.134 4.320 -0.004 0.000 0.212 63 K C 2.235 178.786 176.600 -0.082 0.000 1.049 63 K CA 2.318 58.358 56.287 -0.410 0.000 0.932 63 K CB -0.056 32.023 32.500 -0.703 0.000 0.717 63 K HN 0.155 nan 8.250 nan 0.000 0.441 64 S N 0.894 116.560 115.700 -0.056 0.000 2.383 64 S HA -0.147 4.320 4.470 -0.004 0.000 0.229 64 S C 1.778 176.387 174.600 0.015 0.000 1.030 64 S CA 1.618 59.813 58.200 -0.008 0.000 1.002 64 S CB -0.204 62.990 63.200 -0.010 0.000 0.829 64 S HN 0.356 nan 8.310 nan 0.000 0.467 65 K N 0.912 121.325 120.400 0.022 0.000 2.025 65 K HA 0.057 4.374 4.320 -0.004 0.000 0.207 65 K C 2.101 178.657 176.600 -0.074 0.000 1.049 65 K CA 0.951 57.200 56.287 -0.062 0.000 0.933 65 K CB -0.400 32.025 32.500 -0.125 0.000 0.714 65 K HN 0.248 nan 8.250 nan 0.000 0.438 66 L N 1.258 122.493 121.223 0.019 0.000 2.013 66 L HA -0.256 4.081 4.340 -0.004 0.000 0.212 66 L C 2.334 179.268 176.870 0.107 0.000 1.073 66 L CA 1.499 56.391 54.840 0.087 0.000 0.753 66 L CB -0.407 41.780 42.059 0.214 0.000 0.890 66 L HN 0.271 nan 8.230 nan 0.000 0.432 67 E N -0.382 119.890 120.200 0.120 0.000 2.058 67 E HA -0.283 4.064 4.350 -0.004 0.000 0.194 67 E C 2.305 178.922 176.600 0.028 0.000 0.997 67 E CA 1.371 57.812 56.400 0.069 0.000 0.801 67 E CB -0.176 29.567 29.700 0.070 0.000 0.746 67 E HN 0.348 nan 8.360 nan 0.000 0.450 68 R N 0.613 121.131 120.500 0.030 0.000 2.092 68 R HA -0.154 4.184 4.340 -0.004 0.000 0.231 68 R C 2.192 178.520 176.300 0.046 0.000 1.119 68 R CA 1.252 57.365 56.100 0.022 0.000 0.970 68 R CB -0.428 29.880 30.300 0.013 0.000 0.864 68 R HN 0.245 nan 8.270 nan 0.000 0.440 69 F N 1.060 120.957 119.950 -0.089 0.000 2.084 69 F HA -0.149 4.377 4.527 -0.002 0.000 0.296 69 F C 1.999 177.805 175.800 0.010 0.000 1.111 69 F CA 1.473 59.429 58.000 -0.072 0.000 1.224 69 F CB -0.216 38.683 39.000 -0.168 0.000 0.991 69 F HN -0.190 nan 8.300 nan 0.000 0.471 70 V N 0.248 120.003 119.914 -0.264 0.000 2.358 70 V HA -0.262 3.856 4.120 -0.004 0.000 0.246 70 V C 2.640 178.624 176.094 -0.184 0.000 1.047 70 V CA 1.996 64.085 62.300 -0.351 0.000 1.035 70 V CB -0.749 30.963 31.823 -0.184 0.000 0.658 70 V HN 0.612 nan 8.190 nan 0.000 0.452 71 S N 0.477 116.118 115.700 -0.100 0.000 2.461 71 S HA 0.009 4.477 4.470 -0.004 0.000 0.228 71 S C 1.862 176.436 174.600 -0.044 0.000 1.005 71 S CA 1.107 59.276 58.200 -0.051 0.000 0.942 71 S CB -0.073 63.109 63.200 -0.030 0.000 0.776 71 S HN 0.535 nan 8.310 nan 0.000 0.514 72 G N -0.608 108.153 108.800 -0.064 0.000 2.777 72 G HA2 0.082 4.039 3.960 -0.004 0.000 0.211 72 G HA3 0.082 4.039 3.960 -0.004 0.000 0.211 72 G C 0.176 175.020 174.900 -0.093 0.000 1.149 72 G CA -0.336 44.728 45.100 -0.060 0.000 0.785 72 G HN 0.569 nan 8.290 nan 0.000 0.536 73 Y N 1.533 121.673 120.300 -0.268 0.000 2.632 73 Y HA 0.287 4.834 4.550 -0.005 0.000 0.329 73 Y C 0.449 176.261 175.900 -0.147 0.000 1.174 73 Y CA 0.209 58.131 58.100 -0.297 0.000 1.469 73 Y CB 0.521 38.710 38.460 -0.451 0.000 1.242 73 Y HN -0.124 nan 8.280 nan 0.000 0.540 74 K N 7.383 127.433 120.400 -0.583 0.000 2.334 74 K HA 0.304 4.621 4.320 -0.004 0.000 0.265 74 K C -0.390 176.020 176.600 -0.318 0.000 1.039 74 K CA -0.262 55.839 56.287 -0.310 0.000 0.920 74 K CB 0.668 33.033 32.500 -0.224 0.000 1.160 74 K HN 0.712 nan 8.250 nan 0.000 0.451 75 M N 0.906 120.504 119.600 -0.003 0.000 2.012 75 M HA 0.113 4.591 4.480 -0.004 0.000 0.248 75 M C 0.751 177.086 176.300 0.059 0.000 1.238 75 M CA -0.472 54.907 55.300 0.131 0.000 0.980 75 M CB 0.254 32.982 32.600 0.213 0.000 1.346 75 M HN 0.506 nan 8.290 nan 0.000 0.511 76 N N 1.370 120.124 118.700 0.089 0.000 2.411 76 N HA -0.006 4.732 4.740 -0.004 0.000 0.261 76 N C -2.047 173.508 175.510 0.075 0.000 1.248 76 N CA -0.739 52.351 53.050 0.066 0.000 0.885 76 N CB 0.916 39.445 38.487 0.069 0.000 1.062 76 N HN 0.212 nan 8.380 nan 0.000 0.471 77 P HA -0.166 nan 4.420 nan 0.000 0.218 77 P C 0.872 178.218 177.300 0.076 0.000 1.146 77 P CA 2.043 65.171 63.100 0.047 0.000 0.820 77 P CB 0.207 31.924 31.700 0.027 0.000 0.778 78 K N -0.923 119.541 120.400 0.107 0.000 2.361 78 K HA 0.022 4.340 4.320 -0.004 0.000 0.196 78 K C 1.638 178.421 176.600 0.304 0.000 1.039 78 K CA 0.947 57.342 56.287 0.181 0.000 1.001 78 K CB -0.961 31.642 32.500 0.172 0.000 0.795 78 K HN 0.050 nan 8.250 nan 0.000 0.495 79 I N 0.504 121.224 120.570 0.250 0.000 2.429 79 I HA 0.113 4.280 4.170 -0.004 0.000 0.247 79 I C 2.865 179.151 176.117 0.283 0.000 1.099 79 I CA 1.175 62.685 61.300 0.350 0.000 1.422 79 I CB -1.170 36.997 38.000 0.277 0.000 1.112 79 I HN 0.285 nan 8.210 nan 0.000 0.430 80 A N 0.784 123.711 122.820 0.178 0.000 1.986 80 A HA -0.245 4.073 4.320 -0.004 0.000 0.220 80 A C 2.242 179.869 177.584 0.071 0.000 1.171 80 A CA 1.776 53.886 52.037 0.123 0.000 0.640 80 A CB -0.763 18.281 19.000 0.073 0.000 0.811 80 A HN 0.479 nan 8.150 nan 0.000 0.451 81 E N -0.832 119.397 120.200 0.048 0.000 2.118 81 E HA -0.198 4.150 4.350 -0.004 0.000 0.195 81 E C 1.604 178.130 176.600 -0.125 0.000 0.992 81 E CA 1.235 57.617 56.400 -0.029 0.000 0.804 81 E CB 0.015 29.701 29.700 -0.023 0.000 0.741 81 E HN 0.417 nan 8.360 nan 0.000 0.458 82 K N -0.920 119.382 120.400 -0.164 0.000 2.313 82 K HA 0.108 4.426 4.320 -0.004 0.000 0.197 82 K C 0.066 176.379 176.600 -0.478 0.000 1.061 82 K CA 0.471 56.468 56.287 -0.484 0.000 0.980 82 K CB 0.506 32.547 32.500 -0.763 0.000 0.888 82 K HN 0.070 nan 8.250 nan 0.000 0.502 83 Y N 0.705 121.039 120.300 0.058 0.000 2.462 83 Y HA 0.336 4.886 4.550 -0.001 0.000 0.346 83 Y C -0.043 175.892 175.900 0.060 0.000 0.976 83 Y CA -1.195 56.952 58.100 0.079 0.000 1.044 83 Y CB 1.583 40.114 38.460 0.119 0.000 1.230 83 Y HN -0.176 nan 8.280 nan 0.000 0.455 84 N N 1.857 120.691 118.700 0.225 0.000 2.419 84 N HA 0.430 5.168 4.740 -0.004 0.000 0.277 84 N C -1.273 174.318 175.510 0.136 0.000 1.006 84 N CA -0.361 52.773 53.050 0.141 0.000 0.923 84 N CB 2.231 40.780 38.487 0.103 0.000 1.140 84 N HN 0.269 nan 8.380 nan 0.000 0.488 85 V N 1.495 121.463 119.914 0.090 0.000 2.435 85 V HA 0.544 4.662 4.120 -0.004 0.000 0.290 85 V C 0.218 176.328 176.094 0.027 0.000 1.030 85 V CA -0.547 61.783 62.300 0.050 0.000 0.881 85 V CB 1.331 33.154 31.823 -0.001 0.000 0.983 85 V HN 0.814 nan 8.190 nan 0.000 0.445 86 S N 3.663 119.395 115.700 0.054 0.000 2.595 86 S HA 0.811 5.279 4.470 -0.004 0.000 0.281 86 S C -1.077 173.483 174.600 -0.067 0.000 1.117 86 S CA -0.776 57.420 58.200 -0.007 0.000 0.873 86 S CB 2.034 65.274 63.200 0.067 0.000 1.108 86 S HN 0.648 nan 8.310 nan 0.000 0.477 87 V N 2.559 122.287 119.914 -0.310 0.000 2.581 87 V HA 0.682 4.800 4.120 -0.004 0.000 0.303 87 V C -1.337 174.347 176.094 -0.683 0.000 1.041 87 V CA -0.289 61.818 62.300 -0.321 0.000 0.907 87 V CB 1.513 33.183 31.823 -0.255 0.000 0.994 87 V HN 1.072 nan 8.190 nan 0.000 0.442 88 H N 5.233 124.133 119.070 -0.282 0.000 3.012 88 H HA 0.404 4.957 4.556 -0.005 0.000 0.367 88 H C -1.724 173.340 175.328 -0.440 0.000 1.211 88 H CA -0.409 55.524 56.048 -0.192 0.000 1.139 88 H CB 1.966 31.720 29.762 -0.014 0.000 1.838 88 H HN 0.593 nan 8.280 nan 0.000 0.550 89 F N 1.782 121.850 119.950 0.197 0.000 2.550 89 F HA 0.178 4.702 4.527 -0.004 0.000 0.348 89 F C 0.888 176.738 175.800 0.083 0.000 1.219 89 F CA -0.839 57.250 58.000 0.148 0.000 1.203 89 F CB 0.816 39.888 39.000 0.120 0.000 1.436 89 F HN 0.261 nan 8.300 nan 0.000 0.541 97 A N 1.910 124.885 122.820 0.259 0.000 2.260 97 A HA 0.630 4.948 4.320 -0.004 0.000 0.308 97 A C -0.499 177.199 177.584 0.190 0.000 1.254 97 A CA -0.469 51.651 52.037 0.138 0.000 0.874 97 A CB 0.042 19.087 19.000 0.075 0.000 1.153 97 A HN 0.308 nan 8.150 nan 0.000 0.527 98 Y N 0.681 121.019 120.300 0.063 0.000 2.630 98 Y HA 0.839 5.386 4.550 -0.004 0.000 0.337 98 Y C 0.045 175.935 175.900 -0.016 0.000 1.051 98 Y CA -0.960 57.056 58.100 -0.139 0.000 1.121 98 Y CB 1.295 39.546 38.460 -0.348 0.000 1.299 98 Y HN 0.645 nan 8.280 nan 0.000 0.498 99 S N 1.090 116.895 115.700 0.176 0.000 2.549 99 S HA 0.754 5.222 4.470 -0.004 0.000 0.280 99 S C -1.509 173.266 174.600 0.292 0.000 1.109 99 S CA -0.965 57.398 58.200 0.272 0.000 0.905 99 S CB 1.471 64.894 63.200 0.372 0.000 1.081 99 S HN 0.773 nan 8.310 nan 0.000 0.477 100 L N 1.915 123.295 121.223 0.262 0.000 2.309 100 L HA 0.735 5.072 4.340 -0.004 0.000 0.282 100 L C -0.960 176.014 176.870 0.174 0.000 1.036 100 L CA -1.043 53.905 54.840 0.179 0.000 0.806 100 L CB 1.709 43.819 42.059 0.086 0.000 1.220 100 L HN 0.496 nan 8.230 nan 0.000 0.429 101 V N 1.485 121.505 119.914 0.177 0.000 2.487 101 V HA 0.668 4.785 4.120 -0.004 0.000 0.298 101 V C 0.245 176.402 176.094 0.106 0.000 1.028 101 V CA -0.470 61.907 62.300 0.129 0.000 0.860 101 V CB 1.860 33.727 31.823 0.074 0.000 0.991 101 V HN 0.882 nan 8.190 nan 0.000 0.427 102 G N 3.508 112.351 108.800 0.072 0.000 2.574 102 G HA2 0.684 4.642 3.960 -0.004 0.000 0.306 102 G HA3 0.684 4.642 3.960 -0.004 0.000 0.306 102 G C -0.930 174.033 174.900 0.104 0.000 1.334 102 G CA -0.476 44.657 45.100 0.055 0.000 0.954 102 G HN 0.999 nan 8.290 nan 0.000 0.500 103 V N 0.267 120.304 119.914 0.205 0.000 3.007 103 V HA 0.812 4.929 4.120 -0.004 0.000 0.311 103 V C -2.908 173.419 176.094 0.387 0.000 1.120 103 V CA -3.100 59.361 62.300 0.267 0.000 0.980 103 V CB 2.355 34.275 31.823 0.161 0.000 1.033 103 V HN 0.450 nan 8.190 nan 0.000 0.429 104 P HA 0.190 nan 4.420 nan 0.000 0.265 104 P C -0.583 176.745 177.300 0.046 0.000 1.193 104 P CA 0.162 63.337 63.100 0.126 0.000 0.765 104 P CB 0.264 32.044 31.700 0.132 0.000 0.823 105 K N 1.542 121.913 120.400 -0.048 0.000 2.295 105 K HA 0.172 4.489 4.320 -0.004 0.000 0.270 105 K C 0.478 177.046 176.600 -0.053 0.000 1.011 105 K CA -0.142 56.120 56.287 -0.043 0.000 0.953 105 K CB 0.039 32.494 32.500 -0.076 0.000 0.956 105 K HN 0.399 nan 8.250 nan 0.000 0.477 106 T N 1.077 115.613 114.554 -0.029 0.000 2.939 106 T HA 0.052 4.400 4.350 -0.004 0.000 0.319 106 T C 1.279 175.945 174.700 -0.057 0.000 1.082 106 T CA 1.532 63.614 62.100 -0.030 0.000 1.133 106 T CB 0.281 69.138 68.868 -0.017 0.000 1.019 106 T HN 0.874 nan 8.240 nan 0.000 0.548 107 G N 1.727 110.494 108.800 -0.054 0.000 2.184 107 G HA2 -0.339 3.618 3.960 -0.004 0.000 0.264 107 G HA3 -0.339 3.618 3.960 -0.004 0.000 0.264 107 G C 1.025 175.855 174.900 -0.117 0.000 0.975 107 G CA 1.166 46.224 45.100 -0.071 0.000 0.642 107 G HN 1.037 nan 8.290 nan 0.000 0.536 108 T N -2.636 111.829 114.554 -0.149 0.000 3.035 108 T HA 0.396 4.743 4.350 -0.004 0.000 0.259 108 T C 2.587 177.172 174.700 -0.193 0.000 1.078 108 T CA 1.719 63.652 62.100 -0.279 0.000 1.132 108 T CB 0.035 68.634 68.868 -0.449 0.000 0.900 108 T HN 2.180 nan 8.240 nan 0.000 0.480 109 G N 0.433 109.209 108.800 -0.040 0.000 2.168 109 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.263 109 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.263 109 G C -0.128 174.902 174.900 0.218 0.000 0.977 109 G CA 0.325 45.461 45.100 0.059 0.000 0.659 109 G HN 0.573 nan 8.290 nan 0.000 0.533 110 Y N -0.913 119.337 120.300 -0.083 0.000 2.374 110 Y HA 0.694 5.241 4.550 -0.004 0.000 0.322 110 Y C 1.505 177.402 175.900 -0.005 0.000 1.275 110 Y CA -0.229 57.831 58.100 -0.066 0.000 1.307 110 Y CB 1.938 40.298 38.460 -0.167 0.000 1.282 110 Y HN 0.059 nan 8.280 nan 0.000 0.509 111 T N 0.059 114.681 114.554 0.113 0.000 3.123 111 T HA 0.284 4.632 4.350 -0.004 0.000 0.259 111 T C -0.084 174.682 174.700 0.110 0.000 0.871 111 T CA -0.079 62.080 62.100 0.097 0.000 0.857 111 T CB -0.160 68.741 68.868 0.054 0.000 1.267 111 T HN 0.309 nan 8.240 nan 0.000 0.556 112 L N 2.443 123.720 121.223 0.090 0.000 2.439 112 L HA 0.556 4.894 4.340 -0.004 0.000 0.269 112 L C 0.092 177.067 176.870 0.175 0.000 1.179 112 L CA -0.176 54.723 54.840 0.099 0.000 0.828 112 L CB 1.182 43.267 42.059 0.043 0.000 1.106 112 L HN 0.174 nan 8.230 nan 0.000 0.467 113 S N 0.921 116.689 115.700 0.113 0.000 2.806 113 S HA 0.804 5.272 4.470 -0.004 0.000 0.306 113 S C -0.945 173.692 174.600 0.062 0.000 1.167 113 S CA -0.599 57.659 58.200 0.097 0.000 0.847 113 S CB 2.545 65.820 63.200 0.125 0.000 1.216 113 S HN 0.279 nan 8.310 nan 0.000 0.532 114 V N 1.913 121.861 119.914 0.057 0.000 3.087 114 V HA 0.755 4.872 4.120 -0.004 0.000 0.306 114 V C -1.620 174.558 176.094 0.139 0.000 1.187 114 V CA -0.662 61.671 62.300 0.056 0.000 0.999 114 V CB 2.093 33.887 31.823 -0.047 0.000 1.049 114 V HN 0.973 nan 8.190 nan 0.000 0.431 115 W N 4.545 125.800 121.300 -0.074 0.000 3.137 115 W HA 0.856 5.514 4.660 -0.004 0.000 0.324 115 W C -1.784 174.686 176.519 -0.081 0.000 1.253 115 W CA -1.110 56.144 57.345 -0.151 0.000 1.183 115 W CB 1.741 31.006 29.460 -0.325 0.000 1.424 115 W HN 0.784 nan 8.180 nan 0.000 0.566 116 M N 2.101 121.690 119.600 -0.018 0.000 2.644 116 M HA 0.518 4.996 4.480 -0.004 0.000 0.273 116 M C -1.723 174.617 176.300 0.067 0.000 1.253 116 M CA -0.826 54.329 55.300 -0.241 0.000 0.852 116 M CB 1.993 34.387 32.600 -0.343 0.000 1.708 116 M HN 0.253 nan 8.290 nan 0.000 0.471 117 N N 0.459 119.146 118.700 -0.022 0.000 2.478 117 N HA 0.457 5.195 4.740 -0.004 0.000 0.275 117 N C 0.413 175.813 175.510 -0.183 0.000 1.221 117 N CA -0.188 52.875 53.050 0.021 0.000 0.979 117 N CB 1.628 40.138 38.487 0.039 0.000 1.202 117 N HN 0.841 nan 8.380 nan 0.000 0.564 118 S N -1.716 113.727 115.700 -0.429 0.000 2.593 118 S HA 0.011 4.478 4.470 -0.004 0.000 0.217 118 S C 1.217 175.625 174.600 -0.320 0.000 0.966 118 S CA -0.061 57.661 58.200 -0.796 0.000 0.914 118 S CB -0.460 61.858 63.200 -1.470 0.000 0.776 118 S HN 0.406 nan 8.310 nan 0.000 0.523 119 V N -2.559 117.250 119.914 -0.174 0.000 3.319 119 V HA 0.736 4.854 4.120 -0.004 0.000 0.317 119 V C 1.233 177.288 176.094 -0.065 0.000 1.411 119 V CA -0.144 62.105 62.300 -0.086 0.000 1.112 119 V CB -0.781 31.015 31.823 -0.045 0.000 1.031 119 V HN 0.583 nan 8.190 nan 0.000 0.448 120 G N 0.587 109.338 108.800 -0.082 0.000 2.136 120 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.242 120 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.242 120 G C -0.406 174.431 174.900 -0.105 0.000 0.989 120 G CA 0.173 45.227 45.100 -0.076 0.000 0.682 120 G HN 0.619 nan 8.290 nan 0.000 0.522 121 D N 0.655 120.982 120.400 -0.121 0.000 2.277 121 D HA 0.552 5.189 4.640 -0.004 0.000 0.249 121 D C 0.648 176.736 176.300 -0.353 0.000 1.134 121 D CA 0.923 54.797 54.000 -0.211 0.000 0.863 121 D CB 1.374 42.129 40.800 -0.074 0.000 1.143 121 D HN 0.586 nan 8.370 nan 0.000 0.458 122 G N 1.396 109.901 108.800 -0.492 0.000 2.666 122 G HA2 0.505 4.463 3.960 -0.004 0.000 0.303 122 G HA3 0.505 4.463 3.960 -0.004 0.000 0.303 122 G C -1.426 173.127 174.900 -0.578 0.000 1.412 122 G CA -0.535 44.292 45.100 -0.456 0.000 0.979 122 G HN 0.216 nan 8.290 nan 0.000 0.507 123 Y N 0.538 120.555 120.300 -0.471 0.000 2.549 123 Y HA 0.584 5.132 4.550 -0.004 0.000 0.339 123 Y C 0.594 176.430 175.900 -0.106 0.000 1.053 123 Y CA -0.871 57.028 58.100 -0.334 0.000 1.105 123 Y CB 2.325 40.435 38.460 -0.584 0.000 1.258 123 Y HN 0.218 nan 8.280 nan 0.000 0.478 124 K N 1.561 122.032 120.400 0.119 0.000 2.244 124 K HA 0.675 4.993 4.320 -0.004 0.000 0.260 124 K C -1.366 175.307 176.600 0.121 0.000 0.951 124 K CA -0.496 55.856 56.287 0.108 0.000 0.826 124 K CB 1.460 33.988 32.500 0.047 0.000 1.108 124 K HN 0.624 nan 8.250 nan 0.000 0.433 125 c N 1.005 119.677 118.600 0.119 0.000 2.719 125 c HA 0.453 5.021 4.570 -0.004 0.000 0.327 125 c C 1.595 175.737 174.090 0.086 0.000 1.238 125 c CA -0.778 55.625 56.329 0.123 0.000 1.727 125 c CB 1.447 44.053 42.510 0.161 0.000 2.256 125 c HN 0.919 nan 8.230 nan 0.000 0.489 126 R N 0.265 120.809 120.500 0.074 0.000 2.175 126 R HA 0.127 4.465 4.340 -0.004 0.000 0.202 126 R C -0.084 176.248 176.300 0.055 0.000 1.018 126 R CA 0.778 56.910 56.100 0.053 0.000 1.029 126 R CB 0.157 30.482 30.300 0.042 0.000 0.959 126 R HN 0.905 nan 8.270 nan 0.000 0.480 127 D N -2.031 118.406 120.400 0.062 0.000 2.732 127 D HA 0.261 4.899 4.640 -0.004 0.000 0.292 127 D C 0.204 176.548 176.300 0.073 0.000 1.135 127 D CA -0.564 53.474 54.000 0.063 0.000 1.071 127 D CB 0.687 41.514 40.800 0.046 0.000 1.457 127 D HN -0.124 nan 8.370 nan 0.000 0.547 128 A N -0.064 122.798 122.820 0.069 0.000 1.878 128 A HA 0.321 4.639 4.320 -0.004 0.000 0.213 128 A C 2.074 179.680 177.584 0.037 0.000 1.192 128 A CA 1.887 53.965 52.037 0.070 0.000 0.619 128 A CB -1.190 17.855 19.000 0.076 0.000 0.837 128 A HN 0.687 nan 8.150 nan 0.000 0.446 129 A N -0.020 122.815 122.820 0.024 0.000 1.986 129 A HA -0.132 4.185 4.320 -0.004 0.000 0.220 129 A C 2.355 179.931 177.584 -0.013 0.000 1.171 129 A CA 2.262 54.299 52.037 0.000 0.000 0.640 129 A CB -0.758 18.242 19.000 0.001 0.000 0.811 129 A HN 0.457 nan 8.150 nan 0.000 0.451 130 S N -0.425 115.280 115.700 0.008 0.000 2.387 130 S HA 0.095 4.563 4.470 -0.004 0.000 0.226 130 S C 2.232 176.823 174.600 -0.016 0.000 1.026 130 S CA 0.916 59.121 58.200 0.008 0.000 0.972 130 S CB -0.333 62.897 63.200 0.049 0.000 0.814 130 S HN 0.805 nan 8.310 nan 0.000 0.477 131 A N 1.476 124.306 122.820 0.017 0.000 2.014 131 A HA 0.044 4.361 4.320 -0.004 0.000 0.218 131 A C 2.115 179.564 177.584 -0.226 0.000 1.163 131 A CA 1.003 53.042 52.037 0.004 0.000 0.652 131 A CB -0.281 18.791 19.000 0.121 0.000 0.808 131 A HN 0.249 nan 8.150 nan 0.000 0.449 132 R N -0.219 120.208 120.500 -0.122 0.000 2.090 132 R HA 0.099 4.437 4.340 -0.004 0.000 0.228 132 R C 2.021 178.273 176.300 -0.081 0.000 1.110 132 R CA 1.365 57.390 56.100 -0.125 0.000 0.973 132 R CB -0.501 29.744 30.300 -0.093 0.000 0.869 132 R HN 0.446 nan 8.270 nan 0.000 0.440 133 A N -0.853 121.901 122.820 -0.110 0.000 2.275 133 A HA 0.089 4.406 4.320 -0.004 0.000 0.212 133 A C -0.418 177.046 177.584 -0.199 0.000 1.201 133 A CA 0.154 52.102 52.037 -0.149 0.000 0.843 133 A CB -0.302 18.632 19.000 -0.109 0.000 0.873 133 A HN 0.478 nan 8.150 nan 0.000 0.492 134 H N -1.685 116.951 119.070 -0.724 0.000 2.839 134 H HA -0.124 4.429 4.556 -0.005 0.000 0.298 134 H C -0.196 174.874 175.328 -0.431 0.000 1.224 134 H CA 0.484 55.766 56.048 -1.277 0.000 1.144 134 H CB -2.621 26.281 29.762 -1.433 0.000 1.372 134 H HN 0.477 nan 8.280 nan 0.000 0.408 135 L N 0.063 121.245 121.223 -0.069 0.000 2.483 135 L HA 0.017 4.355 4.340 -0.004 0.000 0.276 135 L C 1.528 178.424 176.870 0.043 0.000 1.213 135 L CA 0.766 55.616 54.840 0.018 0.000 0.843 135 L CB 0.514 42.590 42.059 0.027 0.000 1.107 135 L HN 0.386 nan 8.230 nan 0.000 0.487 136 E N -0.141 120.062 120.200 0.005 0.000 2.490 136 E HA 0.049 4.396 4.350 -0.004 0.000 0.209 136 E C 0.069 176.755 176.600 0.143 0.000 0.971 136 E CA 0.100 56.483 56.400 -0.028 0.000 0.988 136 E CB 0.923 30.645 29.700 0.036 0.000 1.029 136 E HN 0.843 nan 8.360 nan 0.000 0.496 137 T N -2.331 112.283 114.554 0.100 0.000 2.831 137 T HA 0.613 4.961 4.350 -0.004 0.000 0.287 137 T C -0.619 174.127 174.700 0.077 0.000 1.070 137 T CA -0.929 61.228 62.100 0.096 0.000 1.010 137 T CB 1.117 70.028 68.868 0.071 0.000 1.264 137 T HN -0.103 nan 8.240 nan 0.000 0.532 138 L N 2.064 123.324 121.223 0.062 0.000 2.307 138 L HA 0.745 5.082 4.340 -0.004 0.000 0.284 138 L C 0.306 177.198 176.870 0.036 0.000 1.023 138 L CA -0.665 54.205 54.840 0.049 0.000 0.810 138 L CB 1.819 43.904 42.059 0.044 0.000 1.231 138 L HN 1.072 nan 8.230 nan 0.000 0.423 143 G N 0.139 108.966 108.800 0.045 0.000 2.660 143 G HA2 0.047 4.004 3.960 -0.004 0.000 0.215 143 G HA3 0.047 4.004 3.960 -0.004 0.000 0.215 143 G C -0.522 174.433 174.900 0.091 0.000 1.345 143 G CA -0.101 45.035 45.100 0.060 0.000 0.877 143 G HN 1.707 nan 8.290 nan 0.000 0.549 144 c N -0.461 118.210 118.600 0.119 0.000 3.213 144 c HA 0.962 5.530 4.570 -0.004 0.000 0.319 144 c C -0.209 173.995 174.090 0.189 0.000 1.386 144 c CA -0.123 56.306 56.329 0.167 0.000 1.494 144 c CB 1.582 44.235 42.510 0.239 0.000 1.905 144 c HN 1.234 nan 8.230 nan 0.000 0.456 145 E N 0.674 121.005 120.200 0.219 0.000 2.390 145 E HA 0.696 5.044 4.350 -0.004 0.000 0.277 145 E C -0.676 175.992 176.600 0.113 0.000 0.939 145 E CA -0.607 55.909 56.400 0.193 0.000 0.769 145 E CB 1.665 31.413 29.700 0.079 0.000 1.251 145 E HN 0.880 nan 8.360 nan 0.000 0.450 146 A N 0.000 122.792 122.820 -0.047 0.000 2.254 146 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 146 A CA 0.000 51.779 52.037 -0.430 0.000 0.836 146 A CB 0.000 18.783 19.000 -0.362 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486