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 2qcw_1_B DATA FIRST_RESID 29 DATA SEQUENCE TAcRKHELYV SFQDLGWQDW IIAPKGYAAN YcDGEcSFPL NAHMNATNHA DATA SEQUENCE IVQTLVHLMN PEYVPKPCcA PTKLNAISVL YFDDNSNVIL KKYRNMVVRA DATA SEQUENCE cGcH 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 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.733 174.700 0.056 0.000 1.109 29 T CA 0.000 62.139 62.100 0.065 0.000 1.349 29 T CB 0.000 68.901 68.868 0.054 0.000 0.612 30 A N 0.504 123.348 122.820 0.039 0.000 2.313 30 A HA 0.602 4.921 4.320 -0.001 0.000 0.261 30 A C 1.125 178.737 177.584 0.046 0.000 1.090 30 A CA -0.143 51.912 52.037 0.029 0.000 0.807 30 A CB 0.022 19.030 19.000 0.015 0.000 1.055 30 A HN 0.949 nan 8.150 nan 0.000 0.492 31 c N 2.039 120.659 118.600 0.035 0.000 2.531 31 c HA 0.463 5.032 4.570 -0.001 0.000 0.401 31 c C 0.723 174.839 174.090 0.043 0.000 1.473 31 c CA 0.155 56.514 56.329 0.049 0.000 1.472 31 c CB -2.242 40.285 42.510 0.027 0.000 2.429 31 c HN 0.919 nan 8.230 nan 0.000 0.620 32 R N 3.811 124.353 120.500 0.070 0.000 2.716 32 R HA 0.465 4.804 4.340 -0.001 0.000 0.271 32 R C -1.418 174.887 176.300 0.009 0.000 1.028 32 R CA -0.978 55.123 56.100 0.002 0.000 0.883 32 R CB 0.714 30.963 30.300 -0.086 0.000 1.250 32 R HN 0.574 nan 8.270 nan 0.000 0.465 33 K N 1.452 121.809 120.400 -0.071 0.000 2.379 33 K HA 0.112 4.431 4.320 -0.001 0.000 0.284 33 K C -1.062 175.375 176.600 -0.272 0.000 1.044 33 K CA -0.026 56.197 56.287 -0.107 0.000 0.974 33 K CB 0.267 32.716 32.500 -0.085 0.000 0.962 33 K HN 0.588 nan 8.250 nan 0.000 0.474 34 H N 1.979 120.762 119.070 -0.479 0.000 2.529 34 H HA 0.191 4.746 4.556 -0.001 0.000 0.348 34 H C -0.603 174.437 175.328 -0.480 0.000 1.152 34 H CA -0.580 55.110 56.048 -0.597 0.000 1.202 34 H CB 1.321 30.368 29.762 -1.191 0.000 1.562 34 H HN 0.552 nan 8.280 nan 0.000 0.515 35 E N 2.151 122.271 120.200 -0.133 0.000 2.354 35 E HA 0.279 4.628 4.350 -0.001 0.000 0.269 35 E C -0.676 175.971 176.600 0.078 0.000 1.036 35 E CA -0.252 56.130 56.400 -0.030 0.000 0.876 35 E CB 1.128 30.822 29.700 -0.010 0.000 1.009 35 E HN 0.227 nan 8.360 nan 0.000 0.416 36 L N 4.280 125.554 121.223 0.085 0.000 2.661 36 L HA 0.236 4.575 4.340 -0.001 0.000 0.263 36 L C -1.854 175.008 176.870 -0.013 0.000 0.956 36 L CA -0.675 54.229 54.840 0.107 0.000 0.918 36 L CB 1.089 43.277 42.059 0.215 0.000 1.280 36 L HN 0.664 nan 8.230 nan 0.000 0.416 37 Y N 4.610 124.832 120.300 -0.131 0.000 2.313 37 Y HA 0.527 5.076 4.550 -0.001 0.000 0.332 37 Y C -0.650 175.073 175.900 -0.294 0.000 1.071 37 Y CA -0.083 57.884 58.100 -0.223 0.000 1.169 37 Y CB 1.423 39.790 38.460 -0.155 0.000 1.192 37 Y HN 0.281 nan 8.280 nan 0.000 0.487 38 V N 5.861 125.174 119.914 -1.001 0.000 2.448 38 V HA 0.287 4.406 4.120 -0.001 0.000 0.295 38 V C -0.425 175.097 176.094 -0.954 0.000 1.025 38 V CA -0.843 60.970 62.300 -0.812 0.000 0.859 38 V CB 1.552 32.898 31.823 -0.795 0.000 0.988 38 V HN 0.795 nan 8.190 nan 0.000 0.431 39 S N 4.384 119.781 115.700 -0.505 0.000 2.422 39 S HA 0.391 4.860 4.470 -0.001 0.000 0.298 39 S C 0.938 175.368 174.600 -0.283 0.000 1.118 39 S CA -0.463 57.523 58.200 -0.357 0.000 1.083 39 S CB 0.203 63.372 63.200 -0.052 0.000 0.971 39 S HN 0.433 nan 8.310 nan 0.000 0.478 40 F N 3.439 123.275 119.950 -0.191 0.000 2.184 40 F HA -0.167 4.360 4.527 -0.001 0.000 0.301 40 F C 2.555 178.265 175.800 -0.150 0.000 1.076 40 F CA 1.750 59.576 58.000 -0.291 0.000 1.295 40 F CB -1.018 37.851 39.000 -0.219 0.000 1.026 40 F HN 0.744 nan 8.300 nan 0.000 0.494 41 Q N 0.450 120.321 119.800 0.117 0.000 2.135 41 Q HA -0.214 4.126 4.340 -0.001 0.000 0.204 41 Q C 1.574 177.604 176.000 0.050 0.000 0.981 41 Q CA 2.159 58.019 55.803 0.095 0.000 0.856 41 Q CB -0.173 28.613 28.738 0.080 0.000 0.902 41 Q HN 0.319 nan 8.270 nan 0.000 0.425 42 D N 0.005 120.406 120.400 0.003 0.000 2.277 42 D HA -0.052 4.588 4.640 -0.001 0.000 0.208 42 D C 1.488 177.784 176.300 -0.007 0.000 0.962 42 D CA 0.696 54.689 54.000 -0.012 0.000 0.865 42 D CB 0.139 40.913 40.800 -0.042 0.000 0.939 42 D HN 0.374 nan 8.370 nan 0.000 0.510 43 L N -0.358 120.848 121.223 -0.028 0.000 2.591 43 L HA 0.182 4.521 4.340 -0.001 0.000 0.228 43 L C 1.397 178.385 176.870 0.196 0.000 1.133 43 L CA 0.335 55.171 54.840 -0.008 0.000 0.880 43 L CB -0.084 41.836 42.059 -0.232 0.000 1.033 43 L HN 0.076 nan 8.230 nan 0.000 0.450 44 G N -1.016 107.900 108.800 0.194 0.000 2.141 44 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.242 44 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.242 44 G C 0.012 175.120 174.900 0.346 0.000 0.982 44 G CA 0.044 45.284 45.100 0.234 0.000 0.662 44 G HN 0.403 nan 8.290 nan 0.000 0.527 45 W N 1.030 122.307 121.300 -0.038 0.000 3.132 45 W HA 0.285 4.944 4.660 -0.001 0.000 0.364 45 W C 1.991 178.524 176.519 0.022 0.000 1.129 45 W CA -0.057 57.236 57.345 -0.087 0.000 1.815 45 W CB -0.721 28.647 29.460 -0.154 0.000 1.099 45 W HN 0.562 nan 8.180 nan 0.000 0.605 46 Q N 0.567 120.520 119.800 0.255 0.000 2.458 46 Q HA -0.204 4.135 4.340 -0.001 0.000 0.215 46 Q C 0.580 176.698 176.000 0.196 0.000 0.989 46 Q CA 1.774 57.705 55.803 0.213 0.000 0.895 46 Q CB -0.353 28.475 28.738 0.149 0.000 0.934 46 Q HN 0.324 nan 8.270 nan 0.000 0.475 47 D N -0.074 120.422 120.400 0.161 0.000 2.191 47 D HA -0.080 4.560 4.640 -0.001 0.000 0.221 47 D C 1.653 178.147 176.300 0.324 0.000 1.006 47 D CA 0.611 54.704 54.000 0.154 0.000 0.910 47 D CB -0.340 40.474 40.800 0.025 0.000 1.031 47 D HN 0.288 nan 8.370 nan 0.000 0.447 48 W N 1.722 123.121 121.300 0.166 0.000 2.290 48 W HA -0.120 4.540 4.660 -0.001 0.000 0.318 48 W C 1.013 177.742 176.519 0.350 0.000 1.248 48 W CA 0.320 57.821 57.345 0.260 0.000 1.263 48 W CB -0.764 28.766 29.460 0.118 0.000 1.147 48 W HN 0.003 nan 8.180 nan 0.000 0.494 49 I N 1.292 122.176 120.570 0.522 0.000 2.598 49 I HA -0.105 4.065 4.170 -0.001 0.000 0.284 49 I C 1.316 177.642 176.117 0.348 0.000 1.140 49 I CA 0.122 61.667 61.300 0.409 0.000 1.420 49 I CB -0.097 38.084 38.000 0.301 0.000 1.387 49 I HN -0.083 nan 8.210 nan 0.000 0.553 50 I N 4.655 125.383 120.570 0.263 0.000 2.499 50 I HA 0.148 4.317 4.170 -0.001 0.000 0.243 50 I C 0.893 177.121 176.117 0.186 0.000 1.085 50 I CA 0.732 62.141 61.300 0.182 0.000 1.422 50 I CB 0.127 38.135 38.000 0.013 0.000 1.165 50 I HN 0.718 nan 8.210 nan 0.000 0.440 51 A N 0.409 123.341 122.820 0.186 0.000 2.589 51 A HA 0.627 4.947 4.320 -0.001 0.000 0.296 51 A C -2.716 175.016 177.584 0.247 0.000 1.062 51 A CA -1.046 51.113 52.037 0.203 0.000 0.686 51 A CB 0.706 19.786 19.000 0.133 0.000 1.282 51 A HN -0.135 nan 8.150 nan 0.000 0.404 52 P HA 0.254 nan 4.420 nan 0.000 0.274 52 P C -0.040 177.480 177.300 0.366 0.000 1.256 52 P CA -0.139 63.127 63.100 0.276 0.000 0.795 52 P CB 0.724 32.560 31.700 0.228 0.000 1.038 53 K N -0.635 119.913 120.400 0.245 0.000 2.365 53 K HA 0.247 4.566 4.320 -0.001 0.000 0.197 53 K C 1.190 177.761 176.600 -0.049 0.000 1.042 53 K CA 0.528 56.955 56.287 0.232 0.000 0.987 53 K CB -0.336 32.274 32.500 0.184 0.000 0.779 53 K HN 0.755 nan 8.250 nan 0.000 0.484 54 G N -0.043 108.599 108.800 -0.263 0.000 2.488 54 G HA2 0.453 4.412 3.960 -0.001 0.000 0.301 54 G HA3 0.453 4.412 3.960 -0.001 0.000 0.301 54 G C -1.931 172.591 174.900 -0.631 0.000 1.339 54 G CA -0.752 43.805 45.100 -0.906 0.000 0.803 54 G HN 0.034 nan 8.290 nan 0.000 0.482 55 Y N -2.405 117.221 120.300 -1.124 0.000 2.625 55 Y HA 0.820 5.369 4.550 -0.001 0.000 0.338 55 Y C -0.041 175.533 175.900 -0.544 0.000 1.123 55 Y CA -1.831 55.926 58.100 -0.572 0.000 1.046 55 Y CB 1.312 39.592 38.460 -0.301 0.000 1.299 55 Y HN 1.121 nan 8.280 nan 0.000 0.464 56 A N 1.394 124.107 122.820 -0.178 0.000 2.671 56 A HA 0.596 4.916 4.320 -0.001 0.000 0.306 56 A C 1.185 178.660 177.584 -0.181 0.000 1.473 56 A CA 0.114 52.070 52.037 -0.136 0.000 1.155 56 A CB -0.933 18.099 19.000 0.053 0.000 1.123 56 A HN 1.344 nan 8.150 nan 0.000 0.545 57 A N 3.433 125.972 122.820 -0.469 0.000 1.865 57 A HA -0.019 4.301 4.320 -0.001 0.000 0.217 57 A C 1.205 178.771 177.584 -0.030 0.000 1.191 57 A CA 1.359 53.259 52.037 -0.228 0.000 0.623 57 A CB -0.681 18.130 19.000 -0.316 0.000 0.826 57 A HN 0.948 nan 8.150 nan 0.000 0.444 58 N N -2.911 115.781 118.700 -0.013 0.000 6.750 58 N HA -0.177 4.562 4.740 -0.001 0.000 0.412 58 N C -0.403 175.211 175.510 0.173 0.000 0.937 58 N CA 1.800 54.876 53.050 0.044 0.000 1.334 58 N CB -1.028 37.452 38.487 -0.012 0.000 0.815 58 N HN 1.226 nan 8.380 nan 0.000 0.330 59 Y N -4.240 116.079 120.300 0.032 0.000 2.620 59 Y HA 0.604 5.153 4.550 -0.001 0.000 0.331 59 Y C -1.062 174.880 175.900 0.070 0.000 1.173 59 Y CA -1.394 56.719 58.100 0.022 0.000 1.076 59 Y CB 0.421 38.867 38.460 -0.022 0.000 1.336 59 Y HN 0.726 nan 8.280 nan 0.000 0.459 60 c N 2.732 121.432 118.600 0.167 0.000 2.452 60 c HA 0.732 5.302 4.570 -0.001 0.000 0.379 60 c C -0.320 173.876 174.090 0.177 0.000 1.275 60 c CA 0.455 56.859 56.329 0.124 0.000 2.056 60 c CB 0.183 42.757 42.510 0.106 0.000 2.506 60 c HN 0.774 nan 8.230 nan 0.000 0.560 61 D N -0.415 120.068 120.400 0.137 0.000 2.653 61 D HA 0.621 5.260 4.640 -0.001 0.000 0.258 61 D C -0.440 175.934 176.300 0.123 0.000 1.252 61 D CA 0.976 55.017 54.000 0.070 0.000 0.777 61 D CB 1.925 42.658 40.800 -0.111 0.000 1.339 61 D HN 1.144 nan 8.370 nan 0.000 0.422 62 G N 0.993 109.836 108.800 0.073 0.000 2.459 62 G HA2 0.084 4.043 3.960 -0.001 0.000 0.685 62 G HA3 0.084 4.043 3.960 -0.001 0.000 0.685 62 G C -1.034 173.887 174.900 0.035 0.000 1.303 62 G CA -0.801 44.346 45.100 0.079 0.000 0.907 62 G HN 0.475 nan 8.290 nan 0.000 0.632 63 E N -0.983 119.229 120.200 0.019 0.000 2.343 63 E HA 0.431 4.781 4.350 -0.001 0.000 0.269 63 E C -0.148 176.436 176.600 -0.027 0.000 1.047 63 E CA -0.240 56.153 56.400 -0.011 0.000 0.874 63 E CB 1.262 30.954 29.700 -0.013 0.000 1.033 63 E HN 0.510 nan 8.360 nan 0.000 0.409 64 c N 3.251 121.815 118.600 -0.061 0.000 2.223 64 c HA 0.442 5.011 4.570 -0.001 0.000 0.324 64 c C 0.080 174.082 174.090 -0.147 0.000 1.196 64 c CA -0.358 55.914 56.329 -0.095 0.000 1.628 64 c CB -1.461 40.989 42.510 -0.100 0.000 2.229 64 c HN 0.662 nan 8.230 nan 0.000 0.486 65 S N 2.303 117.914 115.700 -0.148 0.000 2.625 65 S HA 0.735 5.204 4.470 -0.001 0.000 0.271 65 S C -0.775 173.717 174.600 -0.180 0.000 1.161 65 S CA -0.759 57.324 58.200 -0.195 0.000 0.820 65 S CB 0.493 63.663 63.200 -0.050 0.000 1.137 65 S HN 0.392 nan 8.310 nan 0.000 0.470 66 F N 2.415 122.378 119.950 0.022 0.000 2.545 66 F HA 0.370 4.897 4.527 -0.001 0.000 0.348 66 F C -1.317 174.491 175.800 0.014 0.000 1.163 66 F CA -0.850 57.160 58.000 0.017 0.000 1.331 66 F CB 0.142 39.153 39.000 0.018 0.000 1.138 66 F HN 0.400 nan 8.300 nan 0.000 0.602 67 P HA 0.286 nan 4.420 nan 0.000 0.275 67 P C -1.072 176.343 177.300 0.193 0.000 1.227 67 P CA -0.027 63.223 63.100 0.250 0.000 0.781 67 P CB 1.026 32.804 31.700 0.130 0.000 0.906 68 L N 2.282 123.671 121.223 0.277 0.000 2.323 68 L HA 0.570 4.909 4.340 -0.001 0.000 0.265 68 L C 0.248 177.203 176.870 0.141 0.000 1.012 68 L CA -0.760 54.162 54.840 0.137 0.000 0.820 68 L CB 1.983 44.071 42.059 0.048 0.000 1.334 68 L HN 0.383 nan 8.230 nan 0.000 0.427 69 N N 0.350 119.104 118.700 0.089 0.000 2.533 69 N HA 0.311 5.050 4.740 -0.001 0.000 0.289 69 N C 0.049 175.618 175.510 0.098 0.000 1.103 69 N CA -0.222 52.896 53.050 0.113 0.000 0.877 69 N CB 2.230 40.775 38.487 0.097 0.000 1.419 69 N HN 0.732 nan 8.380 nan 0.000 0.517 70 A N 2.556 125.446 122.820 0.117 0.000 2.225 70 A HA -0.092 4.228 4.320 -0.001 0.000 0.215 70 A C 0.874 178.374 177.584 -0.140 0.000 1.164 70 A CA 1.046 53.072 52.037 -0.019 0.000 0.710 70 A CB -0.400 18.561 19.000 -0.064 0.000 0.780 70 A HN 0.769 nan 8.150 nan 0.000 0.473 71 H N -2.597 116.478 119.070 0.009 0.000 2.652 71 H HA 0.338 4.893 4.556 -0.001 0.000 0.274 71 H C 1.237 176.568 175.328 0.005 0.000 1.021 71 H CA 0.472 56.526 56.048 0.009 0.000 1.187 71 H CB 0.394 30.164 29.762 0.013 0.000 1.505 71 H HN 0.503 nan 8.280 nan 0.000 0.530 72 M N 0.365 120.024 119.600 0.099 0.000 2.537 72 M HA 0.007 4.486 4.480 -0.001 0.000 0.198 72 M C 0.702 177.007 176.300 0.010 0.000 1.877 72 M CA 0.457 55.789 55.300 0.054 0.000 1.139 72 M CB 0.370 33.001 32.600 0.053 0.000 1.384 72 M HN 0.059 nan 8.290 nan 0.000 0.591 73 N N 0.651 119.347 118.700 -0.007 0.000 2.200 73 N HA 0.474 5.214 4.740 -0.001 0.000 0.224 73 N C -0.624 174.821 175.510 -0.109 0.000 1.179 73 N CA 0.048 53.074 53.050 -0.039 0.000 0.877 73 N CB 0.973 39.451 38.487 -0.014 0.000 1.072 73 N HN 0.271 nan 8.380 nan 0.000 0.519 74 A N -0.720 122.020 122.820 -0.132 0.000 2.566 74 A HA 0.662 4.981 4.320 -0.001 0.000 0.290 74 A C -0.678 176.818 177.584 -0.146 0.000 1.071 74 A CA -0.379 51.552 52.037 -0.175 0.000 0.658 74 A CB 0.328 19.270 19.000 -0.096 0.000 1.285 74 A HN 0.306 nan 8.150 nan 0.000 0.427 75 T N -1.441 113.040 114.554 -0.120 0.000 2.937 75 T HA 0.436 4.786 4.350 -0.001 0.000 0.283 75 T C 0.695 175.394 174.700 -0.002 0.000 1.012 75 T CA -0.405 61.666 62.100 -0.049 0.000 0.997 75 T CB 0.951 69.819 68.868 0.001 0.000 1.136 75 T HN 0.433 nan 8.240 nan 0.000 0.551 76 N N 0.309 119.017 118.700 0.013 0.000 2.069 76 N HA -0.187 4.553 4.740 -0.001 0.000 0.191 76 N C 1.706 177.246 175.510 0.050 0.000 1.031 76 N CA 1.449 54.519 53.050 0.033 0.000 0.852 76 N CB -0.825 37.680 38.487 0.029 0.000 1.018 76 N HN 0.720 nan 8.380 nan 0.000 0.423 77 H N 1.005 120.077 119.070 0.003 0.000 2.387 77 H HA -0.040 4.516 4.556 -0.001 0.000 0.299 77 H C 1.694 177.024 175.328 0.003 0.000 1.099 77 H CA 1.702 57.757 56.048 0.011 0.000 1.315 77 H CB 0.094 29.865 29.762 0.014 0.000 1.380 77 H HN 0.206 nan 8.280 nan 0.000 0.513 78 A N 0.874 123.760 122.820 0.110 0.000 1.930 78 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 78 A C 2.805 180.353 177.584 -0.060 0.000 1.175 78 A CA 1.158 53.215 52.037 0.032 0.000 0.627 78 A CB -0.638 18.348 19.000 -0.023 0.000 0.815 78 A HN 0.415 nan 8.150 nan 0.000 0.443 79 I N -0.542 120.012 120.570 -0.027 0.000 2.142 79 I HA -0.216 3.953 4.170 -0.001 0.000 0.240 79 I C 2.375 178.527 176.117 0.059 0.000 1.078 79 I CA 1.232 62.552 61.300 0.033 0.000 1.343 79 I CB -0.384 37.706 38.000 0.150 0.000 1.046 79 I HN 0.148 nan 8.210 nan 0.000 0.405 80 V N 0.442 120.350 119.914 -0.010 0.000 2.332 80 V HA -0.346 3.773 4.120 -0.001 0.000 0.248 80 V C 2.478 178.524 176.094 -0.080 0.000 1.055 80 V CA 2.121 64.395 62.300 -0.044 0.000 1.038 80 V CB -0.742 31.009 31.823 -0.119 0.000 0.651 80 V HN 0.520 nan 8.190 nan 0.000 0.450 81 Q N -0.477 119.215 119.800 -0.179 0.000 2.124 81 Q HA -0.215 4.124 4.340 -0.001 0.000 0.202 81 Q C 2.254 178.254 176.000 -0.001 0.000 0.977 81 Q CA 2.204 57.944 55.803 -0.107 0.000 0.850 81 Q CB -0.160 28.534 28.738 -0.073 0.000 0.901 81 Q HN 0.683 nan 8.270 nan 0.000 0.429 82 T N 1.289 115.816 114.554 -0.044 0.000 2.708 82 T HA -0.152 4.198 4.350 -0.001 0.000 0.266 82 T C 1.673 176.445 174.700 0.119 0.000 1.037 82 T CA 0.992 63.057 62.100 -0.058 0.000 1.146 82 T CB -0.190 68.425 68.868 -0.421 0.000 0.865 82 T HN 0.134 nan 8.240 nan 0.000 0.435 83 L N 1.021 122.355 121.223 0.184 0.000 1.989 83 L HA -0.063 4.276 4.340 -0.001 0.000 0.211 83 L C 2.704 179.649 176.870 0.125 0.000 1.071 83 L CA 1.411 56.385 54.840 0.225 0.000 0.749 83 L CB -1.353 40.821 42.059 0.192 0.000 0.890 83 L HN 0.130 nan 8.230 nan 0.000 0.431 84 V N -0.833 119.133 119.914 0.086 0.000 2.332 84 V HA -0.349 3.771 4.120 -0.001 0.000 0.248 84 V C 2.566 178.709 176.094 0.081 0.000 1.055 84 V CA 2.008 64.347 62.300 0.065 0.000 1.038 84 V CB -0.823 31.025 31.823 0.042 0.000 0.651 84 V HN 0.646 nan 8.190 nan 0.000 0.450 85 H N -0.112 118.978 119.070 0.033 0.000 2.353 85 H HA -0.133 4.422 4.556 -0.001 0.000 0.300 85 H C 2.014 177.366 175.328 0.041 0.000 1.090 85 H CA 1.873 57.942 56.048 0.034 0.000 1.327 85 H CB -0.263 29.507 29.762 0.013 0.000 1.383 85 H HN 0.353 nan 8.280 nan 0.000 0.508 86 L N 0.150 121.325 121.223 -0.080 0.000 2.191 86 L HA -0.128 4.211 4.340 -0.001 0.000 0.212 86 L C 1.721 178.524 176.870 -0.111 0.000 1.103 86 L CA 1.394 56.167 54.840 -0.110 0.000 0.769 86 L CB -0.277 41.834 42.059 0.087 0.000 0.908 86 L HN 0.555 nan 8.230 nan 0.000 0.438 87 M N -2.651 116.913 119.600 -0.059 0.000 2.866 87 M HA 0.357 4.837 4.480 -0.001 0.000 0.319 87 M C -0.031 176.254 176.300 -0.024 0.000 1.244 87 M CA 0.200 55.481 55.300 -0.031 0.000 0.974 87 M CB 0.356 32.958 32.600 0.004 0.000 1.291 87 M HN -0.025 nan 8.290 nan 0.000 0.513 88 N N 0.136 118.792 118.700 -0.074 0.000 3.403 88 N HA 0.167 4.906 4.740 -0.001 0.000 0.154 88 N C -2.623 172.841 175.510 -0.076 0.000 1.072 88 N CA -0.429 52.619 53.050 -0.002 0.000 2.513 88 N CB 0.196 38.744 38.487 0.102 0.000 1.437 88 N HN -0.022 nan 8.380 nan 0.000 0.744 89 P HA -0.091 nan 4.420 nan 0.000 0.218 89 P C 0.846 178.104 177.300 -0.070 0.000 1.148 89 P CA 1.244 64.146 63.100 -0.330 0.000 0.822 89 P CB 0.362 31.890 31.700 -0.287 0.000 0.784 90 E N -1.670 118.433 120.200 -0.161 0.000 2.107 90 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 90 E C 1.740 178.213 176.600 -0.212 0.000 0.982 90 E CA 1.131 57.376 56.400 -0.259 0.000 0.809 90 E CB -0.451 28.942 29.700 -0.510 0.000 0.756 90 E HN 0.456 nan 8.360 nan 0.000 0.459 91 Y N 0.039 120.361 120.300 0.036 0.000 2.436 91 Y HA 0.079 4.629 4.550 0.000 0.000 0.288 91 Y C 0.867 176.805 175.900 0.062 0.000 1.112 91 Y CA -0.145 57.979 58.100 0.040 0.000 1.220 91 Y CB 0.853 39.328 38.460 0.025 0.000 1.073 91 Y HN -0.223 nan 8.280 nan 0.000 0.552 92 V N 3.423 123.478 119.914 0.236 0.000 2.444 92 V HA 0.312 4.431 4.120 -0.001 0.000 0.294 92 V C -2.281 173.974 176.094 0.268 0.000 1.022 92 V CA -2.283 60.140 62.300 0.206 0.000 0.850 92 V CB 1.637 33.565 31.823 0.175 0.000 0.992 92 V HN -0.096 nan 8.190 nan 0.000 0.426 93 P HA 0.318 nan 4.420 nan 0.000 0.276 93 P C -0.530 176.660 177.300 -0.183 0.000 1.261 93 P CA -0.668 62.431 63.100 -0.002 0.000 0.800 93 P CB 1.216 32.908 31.700 -0.013 0.000 1.066 94 K N 0.909 121.019 120.400 -0.483 0.000 2.276 94 K HA 0.186 4.505 4.320 -0.001 0.000 0.259 94 K C -1.721 174.785 176.600 -0.156 0.000 1.001 94 K CA -1.109 54.938 56.287 -0.400 0.000 0.927 94 K CB -0.621 31.636 32.500 -0.404 0.000 0.969 94 K HN 0.450 nan 8.250 nan 0.000 0.490 95 P HA 0.024 nan 4.420 nan 0.000 0.274 95 P C -0.473 176.810 177.300 -0.028 0.000 1.260 95 P CA -0.531 62.554 63.100 -0.026 0.000 0.793 95 P CB 0.331 32.028 31.700 -0.006 0.000 1.048 96 C N -1.709 117.602 119.300 0.019 0.000 2.562 96 C HA 0.612 5.071 4.460 -0.001 0.000 0.332 96 C C 0.413 175.444 174.990 0.069 0.000 1.201 96 C CA -1.036 57.995 59.018 0.023 0.000 1.803 96 C CB 0.824 28.573 27.740 0.013 0.000 2.328 96 C HN 0.704 nan 8.230 nan 0.000 0.500 97 c N 3.189 121.826 118.600 0.061 0.000 2.482 97 c HA 0.742 5.312 4.570 -0.001 0.000 0.378 97 c C 0.590 174.746 174.090 0.109 0.000 1.284 97 c CA 0.963 57.348 56.329 0.093 0.000 1.826 97 c CB -1.532 41.020 42.510 0.071 0.000 2.473 97 c HN 1.365 nan 8.230 nan 0.000 0.562 98 A N 7.163 130.085 122.820 0.170 0.000 2.594 98 A HA 0.882 5.202 4.320 -0.001 0.000 0.291 98 A C -3.041 174.594 177.584 0.086 0.000 1.105 98 A CA -1.288 50.794 52.037 0.074 0.000 0.694 98 A CB 1.232 20.195 19.000 -0.063 0.000 1.291 98 A HN 0.577 nan 8.150 nan 0.000 0.410 99 P HA 0.197 nan 4.420 nan 0.000 0.268 99 P C 0.693 178.035 177.300 0.069 0.000 1.205 99 P CA 0.521 63.648 63.100 0.044 0.000 0.771 99 P CB 0.821 32.532 31.700 0.018 0.000 0.858 100 T N -0.956 113.673 114.554 0.126 0.000 2.978 100 T HA 0.216 4.566 4.350 -0.001 0.000 0.248 100 T C 0.298 175.046 174.700 0.079 0.000 1.018 100 T CA 0.161 62.347 62.100 0.144 0.000 1.026 100 T CB 0.170 69.134 68.868 0.158 0.000 1.032 100 T HN 0.206 nan 8.240 nan 0.000 0.485 101 K N 1.293 121.730 120.400 0.062 0.000 2.507 101 K HA 0.633 4.952 4.320 -0.001 0.000 0.252 101 K C -1.594 175.033 176.600 0.046 0.000 0.943 101 K CA -0.475 55.841 56.287 0.048 0.000 0.808 101 K CB 2.547 35.073 32.500 0.044 0.000 1.142 101 K HN 0.155 nan 8.250 nan 0.000 0.426 102 L N 2.360 123.609 121.223 0.044 0.000 2.334 102 L HA 0.452 4.791 4.340 -0.001 0.000 0.276 102 L C -0.111 176.790 176.870 0.052 0.000 1.014 102 L CA -0.764 54.106 54.840 0.051 0.000 0.815 102 L CB 1.761 43.849 42.059 0.049 0.000 1.268 102 L HN 0.577 nan 8.230 nan 0.000 0.428 103 N N 0.278 119.015 118.700 0.061 0.000 2.432 103 N HA 0.712 5.452 4.740 -0.001 0.000 0.292 103 N C -0.778 174.772 175.510 0.067 0.000 1.193 103 N CA -0.732 52.354 53.050 0.059 0.000 0.878 103 N CB 2.057 40.580 38.487 0.059 0.000 1.252 103 N HN 0.639 nan 8.380 nan 0.000 0.520 104 A N 0.819 123.675 122.820 0.060 0.000 2.271 104 A HA 0.664 4.984 4.320 -0.001 0.000 0.288 104 A C -0.133 177.485 177.584 0.057 0.000 1.094 104 A CA -0.435 51.640 52.037 0.064 0.000 0.828 104 A CB 0.122 19.156 19.000 0.057 0.000 1.091 104 A HN 0.696 nan 8.150 nan 0.000 0.493 105 I N -2.312 118.288 120.570 0.050 0.000 3.002 105 I HA 0.760 4.929 4.170 -0.001 0.000 0.310 105 I C -0.373 175.803 176.117 0.098 0.000 1.087 105 I CA -0.601 60.723 61.300 0.041 0.000 1.017 105 I CB 2.384 40.347 38.000 -0.063 0.000 1.226 105 I HN 0.327 nan 8.210 nan 0.000 0.443 106 S N 2.442 118.201 115.700 0.100 0.000 2.482 106 S HA 0.702 5.172 4.470 -0.001 0.000 0.303 106 S C -0.568 174.129 174.600 0.162 0.000 1.091 106 S CA -0.647 57.621 58.200 0.115 0.000 1.057 106 S CB 1.884 65.121 63.200 0.063 0.000 1.031 106 S HN 0.725 nan 8.310 nan 0.000 0.485 107 V N 2.554 122.596 119.914 0.213 0.000 2.680 107 V HA 0.809 4.928 4.120 -0.001 0.000 0.309 107 V C -1.114 175.105 176.094 0.209 0.000 1.052 107 V CA -0.929 61.517 62.300 0.243 0.000 0.908 107 V CB 1.598 33.577 31.823 0.260 0.000 1.001 107 V HN 0.701 nan 8.190 nan 0.000 0.431 108 L N 6.950 128.267 121.223 0.156 0.000 2.296 108 L HA 0.838 5.178 4.340 -0.001 0.000 0.286 108 L C -0.760 176.162 176.870 0.087 0.000 1.023 108 L CA -0.088 54.767 54.840 0.026 0.000 0.812 108 L CB 1.210 43.251 42.059 -0.029 0.000 1.223 108 L HN 0.941 nan 8.230 nan 0.000 0.421 109 Y N 2.308 122.534 120.300 -0.124 0.000 2.638 109 Y HA 0.653 5.203 4.550 -0.001 0.000 0.335 109 Y C -1.410 174.344 175.900 -0.243 0.000 1.155 109 Y CA -1.625 56.410 58.100 -0.108 0.000 1.046 109 Y CB 0.562 39.031 38.460 0.015 0.000 1.303 109 Y HN 0.356 nan 8.280 nan 0.000 0.460 110 F N 1.505 121.508 119.950 0.088 0.000 2.370 110 F HA 0.473 4.999 4.527 -0.001 0.000 0.319 110 F C 0.249 175.913 175.800 -0.226 0.000 1.129 110 F CA 0.141 58.116 58.000 -0.040 0.000 1.109 110 F CB 1.190 40.257 39.000 0.112 0.000 1.262 110 F HN 0.764 nan 8.300 nan 0.000 0.534 111 D N -0.457 120.015 120.400 0.120 0.000 2.585 111 D HA 0.221 4.861 4.640 -0.001 0.000 0.254 111 D C 0.298 176.675 176.300 0.130 0.000 1.067 111 D CA -0.356 53.619 54.000 -0.043 0.000 1.090 111 D CB 1.409 42.158 40.800 -0.084 0.000 1.408 111 D HN 0.459 nan 8.370 nan 0.000 0.554 112 D N -0.527 119.952 120.400 0.133 0.000 2.286 112 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 112 D C 0.150 176.490 176.300 0.068 0.000 1.015 112 D CA 1.275 55.344 54.000 0.114 0.000 0.871 112 D CB -0.096 40.756 40.800 0.087 0.000 1.044 112 D HN 0.346 nan 8.370 nan 0.000 0.459 113 N N 0.250 118.978 118.700 0.048 0.000 2.381 113 N HA -0.024 4.715 4.740 -0.001 0.000 0.241 113 N C -0.277 175.276 175.510 0.072 0.000 1.279 113 N CA 0.181 53.254 53.050 0.038 0.000 0.896 113 N CB 0.583 39.084 38.487 0.023 0.000 1.118 113 N HN 0.001 nan 8.380 nan 0.000 0.438 114 S N 0.827 116.577 115.700 0.084 0.000 3.305 114 S HA 0.016 4.486 4.470 -0.001 0.000 0.248 114 S C 0.073 174.825 174.600 0.253 0.000 1.288 114 S CA -0.333 57.993 58.200 0.210 0.000 1.249 114 S CB -0.939 62.362 63.200 0.168 0.000 1.116 114 S HN 0.360 nan 8.310 nan 0.000 0.465 115 N N 1.903 120.678 118.700 0.125 0.000 2.470 115 N HA 0.130 4.870 4.740 -0.001 0.000 0.268 115 N C -0.360 175.060 175.510 -0.150 0.000 1.136 115 N CA -0.046 52.988 53.050 -0.026 0.000 0.961 115 N CB 1.077 39.508 38.487 -0.093 0.000 1.067 115 N HN 0.048 nan 8.380 nan 0.000 0.468 116 V N 4.270 124.038 119.914 -0.243 0.000 2.406 116 V HA 0.359 4.479 4.120 -0.001 0.000 0.272 116 V C 0.606 176.456 176.094 -0.408 0.000 1.043 116 V CA -0.426 61.624 62.300 -0.417 0.000 0.915 116 V CB 0.169 31.764 31.823 -0.381 0.000 0.988 116 V HN 0.445 nan 8.190 nan 0.000 0.466 117 I N 5.750 125.959 120.570 -0.601 0.000 2.436 117 I HA 0.439 4.609 4.170 -0.001 0.000 0.289 117 I C -0.694 175.077 176.117 -0.578 0.000 1.010 117 I CA -0.624 60.280 61.300 -0.661 0.000 1.098 117 I CB 1.979 39.369 38.000 -1.017 0.000 1.266 117 I HN 0.434 nan 8.210 nan 0.000 0.434 118 L N 7.263 128.288 121.223 -0.330 0.000 2.307 118 L HA 0.631 4.971 4.340 -0.001 0.000 0.284 118 L C -0.641 176.141 176.870 -0.146 0.000 1.023 118 L CA -0.135 54.592 54.840 -0.188 0.000 0.810 118 L CB 1.047 43.031 42.059 -0.125 0.000 1.231 118 L HN 0.553 nan 8.230 nan 0.000 0.423 119 K N 4.058 124.420 120.400 -0.063 0.000 2.513 119 K HA 0.460 4.779 4.320 -0.001 0.000 0.251 119 K C -1.552 174.968 176.600 -0.135 0.000 0.939 119 K CA -0.616 55.606 56.287 -0.109 0.000 0.793 119 K CB 1.335 33.814 32.500 -0.035 0.000 1.241 119 K HN 0.533 nan 8.250 nan 0.000 0.431 120 K N 4.226 124.507 120.400 -0.198 0.000 2.235 120 K HA 0.304 4.623 4.320 -0.001 0.000 0.266 120 K C -1.359 175.118 176.600 -0.205 0.000 0.980 120 K CA -0.579 55.639 56.287 -0.115 0.000 0.849 120 K CB 0.656 33.121 32.500 -0.058 0.000 1.098 120 K HN 0.639 nan 8.250 nan 0.000 0.445 121 Y N 3.184 123.500 120.300 0.026 0.000 2.328 121 Y HA 0.346 4.896 4.550 -0.001 0.000 0.333 121 Y C 0.355 176.264 175.900 0.015 0.000 0.958 121 Y CA -0.815 57.303 58.100 0.029 0.000 1.167 121 Y CB 1.535 40.017 38.460 0.037 0.000 1.151 121 Y HN 0.440 nan 8.280 nan 0.000 0.470 122 R N 1.969 122.563 120.500 0.156 0.000 2.637 122 R HA 0.178 4.517 4.340 -0.001 0.000 0.269 122 R C 0.026 176.389 176.300 0.105 0.000 1.089 122 R CA -0.570 55.590 56.100 0.100 0.000 1.177 122 R CB 0.261 30.600 30.300 0.066 0.000 1.091 122 R HN 0.768 nan 8.270 nan 0.000 0.540 123 N N 0.911 119.658 118.700 0.079 0.000 2.705 123 N HA -0.210 4.530 4.740 -0.001 0.000 0.255 123 N C 0.042 175.605 175.510 0.088 0.000 1.008 123 N CA 0.828 53.922 53.050 0.073 0.000 0.742 123 N CB -0.367 38.156 38.487 0.061 0.000 0.906 123 N HN 0.584 nan 8.380 nan 0.000 0.541 124 M N -1.045 118.612 119.600 0.095 0.000 2.653 124 M HA 0.129 4.609 4.480 -0.001 0.000 0.259 124 M C 0.383 176.807 176.300 0.206 0.000 1.244 124 M CA 0.614 55.984 55.300 0.116 0.000 1.163 124 M CB 0.737 33.335 32.600 -0.003 0.000 1.309 124 M HN -0.077 nan 8.290 nan 0.000 0.509 125 V N 1.352 121.359 119.914 0.156 0.000 2.495 125 V HA 0.327 4.446 4.120 -0.001 0.000 0.298 125 V C -0.159 175.993 176.094 0.096 0.000 1.031 125 V CA -0.906 61.486 62.300 0.155 0.000 0.871 125 V CB 2.430 34.343 31.823 0.149 0.000 0.988 125 V HN -0.121 nan 8.190 nan 0.000 0.432 126 V N 6.557 126.518 119.914 0.080 0.000 2.488 126 V HA 0.342 4.461 4.120 -0.001 0.000 0.277 126 V C 1.090 177.209 176.094 0.042 0.000 1.046 126 V CA -0.182 62.153 62.300 0.058 0.000 0.986 126 V CB 1.088 32.944 31.823 0.054 0.000 0.989 126 V HN 0.813 nan 8.190 nan 0.000 0.475 127 R N 2.809 123.332 120.500 0.039 0.000 2.257 127 R HA 0.498 4.838 4.340 -0.001 0.000 0.195 127 R C 0.310 176.623 176.300 0.021 0.000 0.921 127 R CA 0.711 56.829 56.100 0.029 0.000 1.069 127 R CB 0.979 31.299 30.300 0.034 0.000 1.115 127 R HN 0.715 nan 8.270 nan 0.000 0.571 128 A N 0.144 122.983 122.820 0.031 0.000 2.549 128 A HA 0.621 4.941 4.320 -0.001 0.000 0.297 128 A C -1.037 176.579 177.584 0.054 0.000 1.061 128 A CA -0.572 51.485 52.037 0.033 0.000 0.690 128 A CB 1.445 20.467 19.000 0.036 0.000 1.287 128 A HN 0.174 nan 8.150 nan 0.000 0.402 129 c N 0.178 118.810 118.600 0.054 0.000 2.614 129 c HA 1.031 5.600 4.570 -0.001 0.000 0.320 129 c C 0.727 174.868 174.090 0.084 0.000 1.200 129 c CA 0.105 56.485 56.329 0.084 0.000 1.700 129 c CB 1.369 43.919 42.510 0.066 0.000 2.275 129 c HN 1.466 nan 8.230 nan 0.000 0.492 130 G N -0.035 108.843 108.800 0.129 0.000 2.649 130 G HA2 0.583 4.542 3.960 -0.001 0.000 0.290 130 G HA3 0.583 4.542 3.960 -0.001 0.000 0.290 130 G C -1.644 173.233 174.900 -0.039 0.000 1.426 130 G CA -0.311 44.790 45.100 0.002 0.000 0.794 130 G HN 0.808 nan 8.290 nan 0.000 0.483 131 c N 1.231 119.720 118.600 -0.184 0.000 2.347 131 c HA 0.774 5.343 4.570 -0.001 0.000 0.353 131 c C 0.179 174.107 174.090 -0.271 0.000 1.273 131 c CA -0.361 55.892 56.329 -0.127 0.000 1.861 131 c CB -0.839 41.607 42.510 -0.105 0.000 2.420 131 c HN 0.678 nan 8.230 nan 0.000 0.542 132 H N 0.000 119.070 119.070 -0.000 0.000 2.539 132 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 132 H CA 0.000 56.053 56.048 0.009 0.000 1.023 132 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 132 H HN 0.000 nan 8.280 nan 0.000 0.496