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 1y4h_1_D DATA FIRST_RESID 1 DATA SEQUENCE MYQLQFINLV YDTTKLTHLE QTNINLFIGN WSNHQLQKSI CIRHGDDTSH DATA SEQUENCE NQYHILFIDT AHQRIKFSSF DNEEIIYILD YDDTQHILMQ TSSKQGIGTS DATA SEQUENCE RPIVYERLV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.446 176.300 0.244 0.000 1.140 1 M CA 0.000 55.398 55.300 0.163 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 Y N 1.169 121.464 120.300 -0.008 0.000 2.326 2 Y HA 0.414 4.964 4.550 0.000 0.000 0.324 2 Y C 0.478 176.383 175.900 0.007 0.000 1.291 2 Y CA -0.398 57.700 58.100 -0.002 0.000 1.348 2 Y CB 0.745 39.197 38.460 -0.013 0.000 1.294 2 Y HN 0.514 nan 8.280 nan 0.000 0.525 3 Q N 2.193 122.075 119.800 0.137 0.000 2.257 3 Q HA 0.506 4.846 4.340 0.000 0.000 0.255 3 Q C -1.913 174.137 176.000 0.084 0.000 0.920 3 Q CA -0.898 54.958 55.803 0.089 0.000 0.927 3 Q CB 1.086 29.858 28.738 0.057 0.000 1.229 3 Q HN 0.606 nan 8.270 nan 0.000 0.433 4 L N 3.935 125.168 121.223 0.016 0.000 2.319 4 L HA 0.368 4.708 4.340 0.000 0.000 0.281 4 L C -1.186 175.541 176.870 -0.238 0.000 1.005 4 L CA -0.066 54.700 54.840 -0.124 0.000 0.828 4 L CB 1.779 43.715 42.059 -0.206 0.000 1.227 4 L HN 0.789 nan 8.230 nan 0.000 0.415 5 Q N 4.123 123.790 119.800 -0.222 0.000 2.314 5 Q HA 0.401 4.741 4.340 0.000 0.000 0.259 5 Q C -1.587 174.253 176.000 -0.268 0.000 0.951 5 Q CA -0.590 55.127 55.803 -0.143 0.000 0.909 5 Q CB 0.913 29.645 28.738 -0.010 0.000 1.236 5 Q HN 0.598 nan 8.270 nan 0.000 0.444 6 F N 4.427 124.434 119.950 0.095 0.000 2.411 6 F HA 0.405 4.932 4.527 0.000 0.000 0.350 6 F C 0.092 175.957 175.800 0.108 0.000 1.114 6 F CA -0.437 57.619 58.000 0.093 0.000 1.135 6 F CB 0.843 39.907 39.000 0.108 0.000 1.120 6 F HN 0.409 nan 8.300 nan 0.000 0.495 7 I N 4.393 125.071 120.570 0.180 0.000 2.420 7 I HA 0.242 4.412 4.170 0.000 0.000 0.282 7 I C -0.704 175.465 176.117 0.087 0.000 1.019 7 I CA -0.623 60.669 61.300 -0.014 0.000 1.130 7 I CB 0.905 38.648 38.000 -0.428 0.000 1.262 7 I HN 0.441 nan 8.210 nan 0.000 0.454 8 N N 7.918 126.779 118.700 0.268 0.000 2.589 8 N HA 0.368 5.108 4.740 0.000 0.000 0.232 8 N C -0.502 175.160 175.510 0.253 0.000 1.015 8 N CA -0.339 52.847 53.050 0.227 0.000 0.931 8 N CB 1.452 40.066 38.487 0.212 0.000 1.150 8 N HN 0.480 nan 8.380 nan 0.000 0.512 9 L N 1.835 123.157 121.223 0.165 0.000 2.410 9 L HA 0.178 4.518 4.340 0.000 0.000 0.273 9 L C 0.547 177.649 176.870 0.386 0.000 1.144 9 L CA -0.538 54.432 54.840 0.216 0.000 0.863 9 L CB 0.363 42.505 42.059 0.138 0.000 1.140 9 L HN 0.174 nan 8.230 nan 0.000 0.463 10 V N 2.888 123.035 119.914 0.388 0.000 2.409 10 V HA 0.709 4.829 4.120 0.000 0.000 0.291 10 V C -0.907 175.405 176.094 0.363 0.000 1.020 10 V CA -0.456 62.021 62.300 0.295 0.000 0.848 10 V CB 1.032 33.000 31.823 0.242 0.000 0.990 10 V HN 0.665 nan 8.190 nan 0.000 0.430 11 Y N 1.248 121.688 120.300 0.232 0.000 2.604 11 Y HA 0.683 5.233 4.550 0.000 0.000 0.331 11 Y C -1.097 174.909 175.900 0.177 0.000 1.158 11 Y CA -1.382 56.791 58.100 0.123 0.000 1.056 11 Y CB 1.340 39.786 38.460 -0.024 0.000 1.330 11 Y HN 0.591 nan 8.280 nan 0.000 0.457 12 D N 1.877 122.410 120.400 0.222 0.000 2.411 12 D HA 0.183 4.823 4.640 0.000 0.000 0.225 12 D C 0.840 177.249 176.300 0.181 0.000 1.156 12 D CA 0.214 54.299 54.000 0.142 0.000 0.874 12 D CB 1.493 42.357 40.800 0.108 0.000 1.034 12 D HN 0.777 nan 8.370 nan 0.000 0.502 13 T N 0.555 115.213 114.554 0.172 0.000 2.778 13 T HA -0.228 4.122 4.350 0.000 0.000 0.269 13 T C 1.776 176.545 174.700 0.115 0.000 1.050 13 T CA 1.798 64.007 62.100 0.182 0.000 1.137 13 T CB -0.530 68.433 68.868 0.159 0.000 0.860 13 T HN 0.535 nan 8.240 nan 0.000 0.468 14 T N -0.494 114.112 114.554 0.087 0.000 3.163 14 T HA 0.124 4.474 4.350 0.000 0.000 0.260 14 T C 1.334 176.069 174.700 0.058 0.000 1.156 14 T CA 0.348 62.485 62.100 0.061 0.000 1.072 14 T CB -0.330 68.565 68.868 0.045 0.000 0.937 14 T HN 0.419 nan 8.240 nan 0.000 0.528 15 K N 0.252 120.694 120.400 0.071 0.000 2.374 15 K HA 0.378 4.699 4.320 0.000 0.000 0.202 15 K C -0.050 176.576 176.600 0.043 0.000 1.040 15 K CA -0.119 56.203 56.287 0.058 0.000 1.085 15 K CB 0.553 33.095 32.500 0.069 0.000 0.873 15 K HN 0.386 nan 8.250 nan 0.000 0.539 16 L N 1.594 122.843 121.223 0.044 0.000 2.325 16 L HA 0.274 4.614 4.340 0.000 0.000 0.278 16 L C 0.767 177.647 176.870 0.017 0.000 1.023 16 L CA -0.883 53.964 54.840 0.012 0.000 0.811 16 L CB 1.593 43.651 42.059 -0.001 0.000 1.249 16 L HN 0.070 nan 8.230 nan 0.000 0.431 17 T N -3.662 110.890 114.554 -0.003 0.000 2.813 17 T HA -0.009 4.341 4.350 0.000 0.000 0.297 17 T C 1.252 175.981 174.700 0.048 0.000 1.036 17 T CA -0.065 62.047 62.100 0.020 0.000 1.044 17 T CB 0.636 69.501 68.868 -0.004 0.000 0.993 17 T HN 0.742 nan 8.240 nan 0.000 0.535 18 H N 0.299 119.351 119.070 -0.029 0.000 2.353 18 H HA -0.130 4.426 4.556 0.000 0.000 0.298 18 H C 1.862 177.161 175.328 -0.049 0.000 1.103 18 H CA 1.842 57.872 56.048 -0.031 0.000 1.293 18 H CB -0.012 29.735 29.762 -0.025 0.000 1.372 18 H HN 0.466 nan 8.280 nan 0.000 0.501 19 L N 1.425 122.522 121.223 -0.209 0.000 2.093 19 L HA -0.103 4.237 4.340 0.000 0.000 0.208 19 L C 2.260 178.996 176.870 -0.224 0.000 1.085 19 L CA 1.606 56.265 54.840 -0.301 0.000 0.755 19 L CB -0.442 41.501 42.059 -0.194 0.000 0.904 19 L HN 0.302 nan 8.230 nan 0.000 0.435 20 E N -1.196 118.906 120.200 -0.164 0.000 2.106 20 E HA -0.239 4.111 4.350 0.000 0.000 0.192 20 E C 2.123 178.620 176.600 -0.172 0.000 0.984 20 E CA 1.216 57.510 56.400 -0.176 0.000 0.806 20 E CB -0.066 29.536 29.700 -0.164 0.000 0.750 20 E HN 0.628 nan 8.360 nan 0.000 0.458 21 Q N -0.076 119.654 119.800 -0.116 0.000 2.079 21 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 21 Q C 2.246 178.188 176.000 -0.097 0.000 0.974 21 Q CA 1.543 57.301 55.803 -0.076 0.000 0.840 21 Q CB -0.065 28.687 28.738 0.023 0.000 0.898 21 Q HN 0.199 nan 8.270 nan 0.000 0.430 22 T N 1.397 115.864 114.554 -0.144 0.000 2.652 22 T HA -0.156 4.194 4.350 0.000 0.000 0.267 22 T C 1.584 176.165 174.700 -0.198 0.000 1.039 22 T CA 1.385 63.376 62.100 -0.183 0.000 1.153 22 T CB -0.305 68.379 68.868 -0.305 0.000 0.863 22 T HN 0.314 nan 8.240 nan 0.000 0.428 23 N N 0.766 119.346 118.700 -0.200 0.000 2.120 23 N HA -0.012 4.728 4.740 0.000 0.000 0.188 23 N C 2.004 177.475 175.510 -0.065 0.000 1.024 23 N CA 1.096 54.044 53.050 -0.171 0.000 0.852 23 N CB -0.273 38.136 38.487 -0.130 0.000 1.003 23 N HN 0.352 nan 8.380 nan 0.000 0.424 24 I N 1.747 122.265 120.570 -0.087 0.000 2.226 24 I HA -0.242 3.928 4.170 0.000 0.000 0.245 24 I C 1.469 177.604 176.117 0.031 0.000 1.100 24 I CA 0.931 62.203 61.300 -0.047 0.000 1.374 24 I CB -0.216 37.574 38.000 -0.350 0.000 1.057 24 I HN 0.080 nan 8.210 nan 0.000 0.413 25 N N 0.720 119.395 118.700 -0.042 0.000 2.364 25 N HA -0.107 4.633 4.740 0.000 0.000 0.183 25 N C 1.770 177.259 175.510 -0.036 0.000 1.022 25 N CA 0.964 54.012 53.050 -0.004 0.000 0.883 25 N CB -0.343 38.137 38.487 -0.011 0.000 0.965 25 N HN 0.362 nan 8.380 nan 0.000 0.438 26 L N -0.957 120.148 121.223 -0.197 0.000 2.265 26 L HA -0.079 4.261 4.340 0.000 0.000 0.215 26 L C 1.085 177.792 176.870 -0.272 0.000 1.117 26 L CA 0.869 55.481 54.840 -0.380 0.000 0.782 26 L CB -0.338 41.165 42.059 -0.927 0.000 0.914 26 L HN 0.070 nan 8.230 nan 0.000 0.441 27 F N -0.900 119.117 119.950 0.112 0.000 2.754 27 F HA 0.128 4.655 4.527 0.000 0.000 0.297 27 F C 1.123 177.115 175.800 0.319 0.000 1.122 27 F CA -0.585 57.499 58.000 0.140 0.000 1.400 27 F CB 0.015 38.979 39.000 -0.060 0.000 1.117 27 F HN -0.164 nan 8.300 nan 0.000 0.587 28 I N 1.555 122.339 120.570 0.357 0.000 2.662 28 I HA 0.330 4.500 4.170 0.000 0.000 0.285 28 I C 0.834 177.135 176.117 0.307 0.000 1.161 28 I CA 0.390 61.862 61.300 0.287 0.000 1.415 28 I CB -0.857 37.250 38.000 0.179 0.000 1.385 28 I HN 0.307 nan 8.210 nan 0.000 0.552 29 G N 6.878 115.847 108.800 0.282 0.000 2.352 29 G HA2 0.043 4.003 3.960 0.000 0.000 0.283 29 G HA3 0.043 4.003 3.960 0.000 0.000 0.283 29 G C -1.258 173.558 174.900 -0.139 0.000 1.308 29 G CA -0.816 44.265 45.100 -0.032 0.000 0.892 29 G HN 0.433 nan 8.290 nan 0.000 0.504 30 N N -0.240 118.174 118.700 -0.477 0.000 2.342 30 N HA 0.702 5.442 4.740 0.000 0.000 0.293 30 N C -1.552 173.623 175.510 -0.559 0.000 1.026 30 N CA -0.085 52.780 53.050 -0.309 0.000 0.857 30 N CB 1.605 39.990 38.487 -0.170 0.000 1.256 30 N HN 0.539 nan 8.380 nan 0.000 0.484 31 W N 0.152 121.483 121.300 0.053 0.000 3.022 31 W HA 0.530 5.191 4.660 0.000 0.000 0.335 31 W C -0.263 176.416 176.519 0.267 0.000 1.133 31 W CA -0.540 56.889 57.345 0.140 0.000 1.219 31 W CB 1.591 31.121 29.460 0.118 0.000 1.409 31 W HN 0.159 nan 8.180 nan 0.000 0.507 32 S N 1.933 117.993 115.700 0.600 0.000 2.549 32 S HA 0.410 4.880 4.470 0.000 0.000 0.280 32 S C -1.354 173.535 174.600 0.481 0.000 1.109 32 S CA -0.842 57.687 58.200 0.548 0.000 0.905 32 S CB 1.697 65.122 63.200 0.376 0.000 1.081 32 S HN 0.435 nan 8.310 nan 0.000 0.477 33 N N 1.064 119.941 118.700 0.294 0.000 2.479 33 N HA 0.246 4.986 4.740 0.000 0.000 0.261 33 N C 0.054 175.681 175.510 0.195 0.000 0.979 33 N CA -0.227 52.854 53.050 0.053 0.000 0.930 33 N CB 0.709 38.938 38.487 -0.430 0.000 1.172 33 N HN 0.579 nan 8.380 nan 0.000 0.499 34 H N 2.438 121.540 119.070 0.053 0.000 2.353 34 H HA -0.061 4.495 4.556 0.000 0.000 0.300 34 H C 1.129 176.415 175.328 -0.069 0.000 1.090 34 H CA 1.665 57.756 56.048 0.072 0.000 1.327 34 H CB 0.275 30.103 29.762 0.110 0.000 1.383 34 H HN 0.577 nan 8.280 nan 0.000 0.508 35 Q N 0.341 120.173 119.800 0.054 0.000 2.050 35 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 35 Q C 2.396 178.342 176.000 -0.089 0.000 0.980 35 Q CA 1.047 56.837 55.803 -0.021 0.000 0.840 35 Q CB -0.387 28.334 28.738 -0.028 0.000 0.898 35 Q HN 0.431 nan 8.270 nan 0.000 0.424 36 L N -0.087 121.065 121.223 -0.118 0.000 2.395 36 L HA -0.000 4.340 4.340 0.000 0.000 0.218 36 L C 0.136 176.860 176.870 -0.244 0.000 1.130 36 L CA 0.201 54.959 54.840 -0.136 0.000 0.826 36 L CB -0.265 41.732 42.059 -0.103 0.000 0.941 36 L HN 0.358 nan 8.230 nan 0.000 0.451 37 Q N 0.713 120.235 119.800 -0.463 0.000 2.451 37 Q HA -0.221 4.119 4.340 0.000 0.000 0.305 37 Q C -0.030 175.593 176.000 -0.628 0.000 1.345 37 Q CA 0.866 56.016 55.803 -1.088 0.000 0.854 37 Q CB -1.186 27.087 28.738 -0.775 0.000 1.162 37 Q HN 0.417 nan 8.270 nan 0.000 0.440 38 K N 0.223 120.489 120.400 -0.223 0.000 2.371 38 K HA 0.641 4.962 4.320 0.000 0.000 0.251 38 K C -1.160 175.658 176.600 0.364 0.000 0.934 38 K CA -0.383 55.971 56.287 0.111 0.000 0.798 38 K CB 2.176 34.774 32.500 0.163 0.000 1.204 38 K HN 0.066 nan 8.250 nan 0.000 0.427 39 S N 3.728 119.630 115.700 0.336 0.000 2.570 39 S HA 0.690 5.160 4.470 0.000 0.000 0.286 39 S C -1.024 173.652 174.600 0.125 0.000 1.099 39 S CA -0.928 57.458 58.200 0.311 0.000 0.913 39 S CB 0.739 64.070 63.200 0.218 0.000 1.085 39 S HN 0.573 nan 8.310 nan 0.000 0.480 40 I N 0.988 121.604 120.570 0.078 0.000 2.545 40 I HA 0.690 4.860 4.170 0.000 0.000 0.292 40 I C -0.920 175.213 176.117 0.026 0.000 1.040 40 I CA -0.866 60.401 61.300 -0.056 0.000 1.068 40 I CB 1.482 39.354 38.000 -0.214 0.000 1.251 40 I HN 0.656 nan 8.210 nan 0.000 0.424 41 C N 8.046 127.312 119.300 -0.057 0.000 2.271 41 C HA 0.653 5.114 4.460 0.000 0.000 0.323 41 C C -0.072 174.990 174.990 0.120 0.000 1.245 41 C CA -0.447 58.598 59.018 0.045 0.000 1.548 41 C CB -0.769 26.974 27.740 0.004 0.000 2.214 41 C HN 0.753 nan 8.230 nan 0.000 0.477 42 I N 7.367 128.042 120.570 0.177 0.000 2.336 42 I HA 0.595 4.765 4.170 0.000 0.000 0.292 42 I C 0.158 176.371 176.117 0.160 0.000 0.991 42 I CA -0.217 61.163 61.300 0.132 0.000 1.227 42 I CB 0.668 38.746 38.000 0.131 0.000 1.366 42 I HN 0.517 nan 8.210 nan 0.000 0.466 43 R N 3.150 123.734 120.500 0.140 0.000 2.836 43 R HA 0.360 4.700 4.340 0.000 0.000 0.269 43 R C -0.857 175.567 176.300 0.206 0.000 1.010 43 R CA -1.004 55.194 56.100 0.163 0.000 0.930 43 R CB 1.582 31.969 30.300 0.146 0.000 1.218 43 R HN 0.626 nan 8.270 nan 0.000 0.473 44 H N 0.202 119.322 119.070 0.084 0.000 2.864 44 H HA 0.325 4.882 4.556 0.000 0.000 0.281 44 H C 0.166 175.473 175.328 -0.035 0.000 1.093 44 H CA -0.153 55.908 56.048 0.021 0.000 1.453 44 H CB 0.690 30.427 29.762 -0.043 0.000 1.462 44 H HN 0.706 nan 8.280 nan 0.000 0.480 45 G N 3.487 112.313 108.800 0.043 0.000 2.702 45 G HA2 0.275 4.235 3.960 0.000 0.000 0.254 45 G HA3 0.275 4.235 3.960 0.000 0.000 0.254 45 G C -0.806 173.964 174.900 -0.217 0.000 1.380 45 G CA -0.383 44.672 45.100 -0.076 0.000 1.042 45 G HN 0.779 nan 8.290 nan 0.000 0.557 46 D N -3.062 117.252 120.400 -0.144 0.000 2.867 46 D HA 0.257 4.897 4.640 0.000 0.000 0.308 46 D C 0.049 176.294 176.300 -0.093 0.000 1.202 46 D CA -0.571 53.343 54.000 -0.144 0.000 1.035 46 D CB 0.129 40.823 40.800 -0.177 0.000 1.427 46 D HN 0.150 nan 8.370 nan 0.000 0.570 47 D N -0.919 119.422 120.400 -0.098 0.000 2.309 47 D HA -0.067 4.573 4.640 0.000 0.000 0.212 47 D C 1.489 177.704 176.300 -0.140 0.000 0.968 47 D CA 1.754 55.685 54.000 -0.116 0.000 0.882 47 D CB -0.268 40.471 40.800 -0.101 0.000 0.918 47 D HN 0.586 nan 8.370 nan 0.000 0.503 48 T N -2.863 111.612 114.554 -0.133 0.000 3.086 48 T HA 0.147 4.498 4.350 0.000 0.000 0.250 48 T C 0.833 175.418 174.700 -0.191 0.000 1.074 48 T CA -0.405 61.603 62.100 -0.153 0.000 0.988 48 T CB 0.197 68.993 68.868 -0.119 0.000 0.988 48 T HN -0.240 nan 8.240 nan 0.000 0.530 49 S N 1.369 116.977 115.700 -0.154 0.000 2.601 49 S HA 0.401 4.871 4.470 0.000 0.000 0.271 49 S C -0.237 174.246 174.600 -0.196 0.000 1.305 49 S CA -0.616 57.510 58.200 -0.122 0.000 1.022 49 S CB 0.429 63.615 63.200 -0.024 0.000 0.940 49 S HN 0.598 nan 8.310 nan 0.000 0.525 50 H N 1.492 120.550 119.070 -0.020 0.000 2.534 50 H HA 0.313 4.869 4.556 0.000 0.000 0.364 50 H C 0.574 175.942 175.328 0.066 0.000 1.328 50 H CA -0.129 55.921 56.048 0.005 0.000 1.415 50 H CB 0.295 30.048 29.762 -0.015 0.000 1.573 50 H HN 0.600 nan 8.280 nan 0.000 0.601 51 N N 0.895 119.739 118.700 0.239 0.000 2.725 51 N HA -0.229 4.511 4.740 0.000 0.000 0.251 51 N C -0.956 174.723 175.510 0.282 0.000 1.031 51 N CA 0.539 53.744 53.050 0.259 0.000 0.720 51 N CB -0.915 37.787 38.487 0.359 0.000 0.930 51 N HN 0.641 nan 8.380 nan 0.000 0.543 52 Q N -0.107 119.809 119.800 0.194 0.000 2.314 52 Q HA 0.307 4.647 4.340 0.000 0.000 0.258 52 Q C -0.605 175.560 176.000 0.276 0.000 0.954 52 Q CA 0.350 56.342 55.803 0.314 0.000 0.890 52 Q CB 0.552 29.448 28.738 0.263 0.000 1.210 52 Q HN 0.228 nan 8.270 nan 0.000 0.410 53 Y N -0.103 120.405 120.300 0.347 0.000 2.462 53 Y HA 0.242 4.792 4.550 0.000 0.000 0.346 53 Y C -0.397 175.640 175.900 0.230 0.000 0.976 53 Y CA -0.995 57.235 58.100 0.217 0.000 1.044 53 Y CB 1.537 40.103 38.460 0.176 0.000 1.230 53 Y HN 0.640 nan 8.280 nan 0.000 0.455 54 H N 2.784 121.893 119.070 0.066 0.000 2.473 54 H HA 0.511 5.067 4.556 0.000 0.000 0.327 54 H C -0.924 174.510 175.328 0.177 0.000 1.105 54 H CA -0.608 55.499 56.048 0.099 0.000 1.280 54 H CB 0.739 30.400 29.762 -0.169 0.000 1.450 54 H HN 0.475 nan 8.280 nan 0.000 0.492 55 I N 7.402 127.700 120.570 -0.454 0.000 2.352 55 I HA -0.047 4.123 4.170 0.000 0.000 0.290 55 I C 0.951 176.871 176.117 -0.329 0.000 1.036 55 I CA 0.160 61.303 61.300 -0.261 0.000 1.336 55 I CB 0.753 38.612 38.000 -0.234 0.000 1.407 55 I HN 0.840 nan 8.210 nan 0.000 0.497 56 L N 6.226 127.463 121.223 0.023 0.000 2.168 56 L HA 0.139 4.479 4.340 0.000 0.000 0.203 56 L C 0.144 177.151 176.870 0.228 0.000 1.078 56 L CA 1.014 55.942 54.840 0.147 0.000 0.780 56 L CB 0.058 42.227 42.059 0.184 0.000 0.939 56 L HN 0.428 nan 8.230 nan 0.000 0.451 57 F N -0.594 119.351 119.950 -0.010 0.000 2.650 57 F HA 0.523 5.050 4.527 0.000 0.000 0.310 57 F C -1.418 174.363 175.800 -0.030 0.000 1.112 57 F CA -1.208 56.784 58.000 -0.014 0.000 0.986 57 F CB 1.473 40.476 39.000 0.004 0.000 1.285 57 F HN -0.304 nan 8.300 nan 0.000 0.440 58 I N 4.277 124.371 120.570 -0.794 0.000 2.382 58 I HA 0.266 4.436 4.170 0.000 0.000 0.286 58 I C -1.147 174.474 176.117 -0.827 0.000 1.002 58 I CA -0.568 60.387 61.300 -0.574 0.000 1.135 58 I CB 1.492 39.248 38.000 -0.407 0.000 1.288 58 I HN 0.379 nan 8.210 nan 0.000 0.448 59 D N 4.814 125.008 120.400 -0.344 0.000 2.456 59 D HA 0.103 4.743 4.640 0.000 0.000 0.219 59 D C 1.289 177.552 176.300 -0.062 0.000 1.126 59 D CA -0.259 53.694 54.000 -0.080 0.000 0.890 59 D CB 1.134 42.131 40.800 0.328 0.000 1.025 59 D HN 0.664 nan 8.370 nan 0.000 0.511 60 T N 0.494 114.963 114.554 -0.143 0.000 2.951 60 T HA -0.009 4.341 4.350 0.000 0.000 0.268 60 T C 1.817 176.446 174.700 -0.119 0.000 1.073 60 T CA 0.743 62.764 62.100 -0.131 0.000 1.134 60 T CB 0.042 68.818 68.868 -0.153 0.000 0.884 60 T HN 0.225 nan 8.240 nan 0.000 0.479 61 A N 1.247 123.970 122.820 -0.163 0.000 2.015 61 A HA 0.007 4.328 4.320 0.000 0.000 0.219 61 A C 1.772 179.149 177.584 -0.344 0.000 1.163 61 A CA 1.265 53.125 52.037 -0.296 0.000 0.646 61 A CB -0.636 18.096 19.000 -0.447 0.000 0.806 61 A HN 0.808 nan 8.150 nan 0.000 0.448 62 H N -1.762 117.343 119.070 0.059 0.000 2.923 62 H HA 0.279 4.835 4.556 0.000 0.000 0.268 62 H C -0.555 174.837 175.328 0.107 0.000 1.148 62 H CA -0.167 55.929 56.048 0.079 0.000 1.146 62 H CB 0.323 30.140 29.762 0.090 0.000 1.607 62 H HN 0.520 nan 8.280 nan 0.000 0.566 63 Q N 0.896 120.791 119.800 0.157 0.000 2.454 63 Q HA -0.230 4.110 4.340 0.000 0.000 0.341 63 Q C -0.255 175.956 176.000 0.352 0.000 1.437 63 Q CA 0.466 56.367 55.803 0.162 0.000 0.935 63 Q CB -0.953 27.844 28.738 0.100 0.000 1.164 63 Q HN 0.515 nan 8.270 nan 0.000 0.373 64 R N 1.357 122.026 120.500 0.281 0.000 2.604 64 R HA 0.756 5.096 4.340 0.000 0.000 0.281 64 R C -1.069 175.283 176.300 0.087 0.000 1.020 64 R CA -0.787 55.447 56.100 0.223 0.000 0.899 64 R CB 1.316 31.738 30.300 0.202 0.000 1.205 64 R HN 0.380 nan 8.270 nan 0.000 0.450 65 I N -0.311 120.196 120.570 -0.106 0.000 2.785 65 I HA 0.605 4.776 4.170 0.000 0.000 0.302 65 I C -1.309 174.824 176.117 0.027 0.000 1.069 65 I CA -1.055 60.195 61.300 -0.083 0.000 1.045 65 I CB 2.519 40.389 38.000 -0.216 0.000 1.236 65 I HN 0.462 nan 8.210 nan 0.000 0.429 66 K N 4.897 125.374 120.400 0.128 0.000 2.378 66 K HA 0.739 5.059 4.320 0.000 0.000 0.252 66 K C -1.527 175.207 176.600 0.223 0.000 0.931 66 K CA -0.522 55.826 56.287 0.103 0.000 0.794 66 K CB 2.429 34.981 32.500 0.086 0.000 1.181 66 K HN 0.673 nan 8.250 nan 0.000 0.425 67 F N -1.565 118.412 119.950 0.045 0.000 2.713 67 F HA 0.665 5.192 4.527 0.000 0.000 0.311 67 F C -0.920 175.004 175.800 0.206 0.000 1.141 67 F CA -0.981 57.067 58.000 0.079 0.000 0.939 67 F CB 1.296 40.307 39.000 0.019 0.000 1.325 67 F HN 0.484 nan 8.300 nan 0.000 0.453 68 S N -0.101 115.828 115.700 0.383 0.000 2.607 68 S HA 0.723 5.193 4.470 0.000 0.000 0.273 68 S C -1.301 173.371 174.600 0.120 0.000 1.148 68 S CA -0.664 57.710 58.200 0.290 0.000 0.833 68 S CB 1.304 64.561 63.200 0.094 0.000 1.130 68 S HN 1.140 nan 8.310 nan 0.000 0.470 69 S N -0.191 115.492 115.700 -0.027 0.000 2.541 69 S HA 0.544 5.014 4.470 0.000 0.000 0.283 69 S C 0.392 174.795 174.600 -0.328 0.000 1.196 69 S CA -0.764 57.195 58.200 -0.402 0.000 1.062 69 S CB -0.252 62.743 63.200 -0.341 0.000 1.009 69 S HN 0.527 nan 8.310 nan 0.000 0.502 70 F N 2.429 122.323 119.950 -0.092 0.000 2.126 70 F HA -0.064 4.463 4.527 0.000 0.000 0.299 70 F C 2.082 177.859 175.800 -0.038 0.000 1.096 70 F CA 1.195 59.167 58.000 -0.046 0.000 1.255 70 F CB -0.555 38.418 39.000 -0.044 0.000 0.997 70 F HN 0.510 nan 8.300 nan 0.000 0.479 71 D N 0.073 120.536 120.400 0.105 0.000 2.081 71 D HA -0.165 4.476 4.640 0.000 0.000 0.194 71 D C 0.933 177.264 176.300 0.051 0.000 0.986 71 D CA 1.533 55.575 54.000 0.070 0.000 0.837 71 D CB -0.842 39.992 40.800 0.057 0.000 0.985 71 D HN 0.453 nan 8.370 nan 0.000 0.448 72 N N 0.206 118.933 118.700 0.045 0.000 3.301 72 N HA 0.086 4.826 4.740 0.000 0.000 0.289 72 N C 0.321 175.851 175.510 0.032 0.000 1.343 72 N CA -0.212 52.869 53.050 0.053 0.000 1.136 72 N CB 0.240 38.780 38.487 0.088 0.000 1.402 72 N HN 0.145 nan 8.380 nan 0.000 0.516 73 E N 0.537 120.742 120.200 0.008 0.000 2.463 73 E HA -0.285 4.066 4.350 0.000 0.000 0.201 73 E C 1.037 177.628 176.600 -0.015 0.000 1.045 73 E CA 0.882 57.272 56.400 -0.017 0.000 0.872 73 E CB -0.157 29.530 29.700 -0.021 0.000 0.797 73 E HN 0.849 nan 8.360 nan 0.000 0.538 74 E N 0.872 121.065 120.200 -0.011 0.000 2.418 74 E HA -0.026 4.324 4.350 0.000 0.000 0.197 74 E C 0.581 177.152 176.600 -0.048 0.000 1.026 74 E CA 0.332 56.718 56.400 -0.024 0.000 0.862 74 E CB 0.108 29.797 29.700 -0.019 0.000 0.799 74 E HN 0.232 nan 8.360 nan 0.000 0.518 75 I N 1.626 122.161 120.570 -0.059 0.000 2.569 75 I HA 0.368 4.538 4.170 0.000 0.000 0.296 75 I C -0.172 175.863 176.117 -0.136 0.000 1.028 75 I CA -1.096 60.124 61.300 -0.133 0.000 1.082 75 I CB 1.971 39.847 38.000 -0.207 0.000 1.264 75 I HN 0.046 nan 8.210 nan 0.000 0.429 76 I N 5.127 125.581 120.570 -0.192 0.000 2.412 76 I HA 0.268 4.438 4.170 0.000 0.000 0.296 76 I C -0.911 174.985 176.117 -0.368 0.000 0.987 76 I CA -0.667 60.523 61.300 -0.183 0.000 1.180 76 I CB 1.347 39.272 38.000 -0.125 0.000 1.340 76 I HN 0.336 nan 8.210 nan 0.000 0.455 77 Y N 6.028 126.032 120.300 -0.493 0.000 2.323 77 Y HA 0.519 5.069 4.550 0.000 0.000 0.331 77 Y C -0.200 175.272 175.900 -0.712 0.000 1.092 77 Y CA -0.383 57.284 58.100 -0.722 0.000 1.150 77 Y CB 1.276 38.899 38.460 -1.395 0.000 1.200 77 Y HN 0.311 nan 8.280 nan 0.000 0.472 78 I N 4.422 124.823 120.570 -0.282 0.000 2.447 78 I HA 0.340 4.511 4.170 0.000 0.000 0.287 78 I C -1.043 174.995 176.117 -0.132 0.000 1.023 78 I CA -0.279 60.913 61.300 -0.181 0.000 1.083 78 I CB 1.409 39.343 38.000 -0.110 0.000 1.245 78 I HN 0.360 nan 8.210 nan 0.000 0.434 79 L N 5.534 126.659 121.223 -0.164 0.000 2.322 79 L HA 0.535 4.875 4.340 0.000 0.000 0.281 79 L C -1.013 175.762 176.870 -0.158 0.000 1.014 79 L CA -0.516 54.177 54.840 -0.245 0.000 0.815 79 L CB 1.733 43.432 42.059 -0.601 0.000 1.247 79 L HN 0.550 nan 8.230 nan 0.000 0.421 80 D N 1.188 121.643 120.400 0.091 0.000 2.278 80 D HA 0.250 4.891 4.640 0.000 0.000 0.245 80 D C -1.034 175.527 176.300 0.435 0.000 1.052 80 D CA -0.279 53.882 54.000 0.268 0.000 0.834 80 D CB 1.653 42.538 40.800 0.141 0.000 1.194 80 D HN 0.243 nan 8.370 nan 0.000 0.481 81 Y N 2.544 123.053 120.300 0.348 0.000 2.402 81 Y HA 0.111 4.661 4.550 0.000 0.000 0.333 81 Y C 0.578 176.514 175.900 0.061 0.000 1.076 81 Y CA 0.538 58.678 58.100 0.068 0.000 1.299 81 Y CB 0.899 39.275 38.460 -0.140 0.000 1.197 81 Y HN 0.458 nan 8.280 nan 0.000 0.517 82 D N 2.140 122.311 120.400 -0.381 0.000 2.845 82 D HA 0.030 4.670 4.640 0.000 0.000 0.272 82 D C -0.432 175.551 176.300 -0.528 0.000 1.275 82 D CA 1.175 55.006 54.000 -0.281 0.000 1.029 82 D CB 0.294 41.028 40.800 -0.111 0.000 1.131 82 D HN 0.784 nan 8.370 nan 0.000 0.423 83 D N -2.658 117.368 120.400 -0.624 0.000 2.812 83 D HA 0.122 4.762 4.640 0.000 0.000 0.318 83 D C 0.924 176.973 176.300 -0.418 0.000 1.234 83 D CA 0.065 53.768 54.000 -0.495 0.000 0.989 83 D CB 0.442 41.193 40.800 -0.083 0.000 1.442 83 D HN -0.009 nan 8.370 nan 0.000 0.537 84 T N -3.042 111.499 114.554 -0.021 0.000 2.822 84 T HA -0.198 4.152 4.350 0.000 0.000 0.270 84 T C 1.195 175.954 174.700 0.097 0.000 1.064 84 T CA 1.189 63.363 62.100 0.123 0.000 1.131 84 T CB -0.294 68.635 68.868 0.101 0.000 0.858 84 T HN 0.288 nan 8.240 nan 0.000 0.483 85 Q N 0.374 120.185 119.800 0.018 0.000 2.384 85 Q HA 0.241 4.581 4.340 0.000 0.000 0.207 85 Q C -0.308 175.564 176.000 -0.212 0.000 0.904 85 Q CA 0.527 56.255 55.803 -0.125 0.000 0.933 85 Q CB 0.409 28.991 28.738 -0.259 0.000 1.077 85 Q HN 0.790 nan 8.270 nan 0.000 0.522 86 H N -0.589 118.607 119.070 0.210 0.000 2.856 86 H HA 0.523 5.079 4.556 0.000 0.000 0.355 86 H C -0.464 174.823 175.328 -0.068 0.000 1.079 86 H CA -0.659 55.474 56.048 0.141 0.000 1.240 86 H CB 1.742 31.520 29.762 0.027 0.000 1.701 86 H HN 0.013 nan 8.280 nan 0.000 0.527 87 I N -0.166 120.391 120.570 -0.022 0.000 3.042 87 I HA 0.675 4.845 4.170 0.000 0.000 0.310 87 I C -1.519 174.625 176.117 0.047 0.000 1.117 87 I CA -1.360 59.870 61.300 -0.116 0.000 1.003 87 I CB 2.040 39.798 38.000 -0.404 0.000 1.228 87 I HN 0.245 nan 8.210 nan 0.000 0.443 88 L N 3.358 124.627 121.223 0.077 0.000 2.365 88 L HA 0.629 4.969 4.340 0.000 0.000 0.273 88 L C -0.456 176.468 176.870 0.090 0.000 1.000 88 L CA -0.370 54.534 54.840 0.107 0.000 0.819 88 L CB 1.849 43.949 42.059 0.068 0.000 1.284 88 L HN 0.682 nan 8.230 nan 0.000 0.418 89 M N 3.172 122.861 119.600 0.148 0.000 2.383 89 M HA 0.559 5.039 4.480 0.000 0.000 0.325 89 M C -1.057 175.289 176.300 0.075 0.000 1.092 89 M CA -0.161 55.197 55.300 0.097 0.000 0.961 89 M CB 1.806 34.476 32.600 0.117 0.000 1.672 89 M HN 0.724 nan 8.290 nan 0.000 0.438 90 Q N 2.395 122.196 119.800 0.001 0.000 2.456 90 Q HA 0.730 5.070 4.340 0.000 0.000 0.283 90 Q C -1.683 174.227 176.000 -0.150 0.000 1.084 90 Q CA -0.742 55.031 55.803 -0.050 0.000 0.801 90 Q CB 2.578 31.286 28.738 -0.051 0.000 1.434 90 Q HN 0.770 nan 8.270 nan 0.000 0.419 91 T N -0.983 113.452 114.554 -0.198 0.000 2.893 91 T HA 0.731 5.081 4.350 0.000 0.000 0.291 91 T C -0.761 173.806 174.700 -0.221 0.000 1.028 91 T CA -0.733 61.169 62.100 -0.329 0.000 0.995 91 T CB 1.751 70.359 68.868 -0.434 0.000 1.051 91 T HN 0.408 nan 8.240 nan 0.000 0.470 92 S N 0.841 116.406 115.700 -0.225 0.000 2.548 92 S HA 0.610 5.080 4.470 0.000 0.000 0.276 92 S C -0.610 173.907 174.600 -0.138 0.000 1.129 92 S CA -0.687 57.423 58.200 -0.150 0.000 0.931 92 S CB 1.520 64.647 63.200 -0.123 0.000 1.068 92 S HN 0.849 nan 8.310 nan 0.000 0.480 93 S N 3.475 119.113 115.700 -0.103 0.000 2.548 93 S HA 0.223 4.693 4.470 0.000 0.000 0.277 93 S C 1.209 175.767 174.600 -0.070 0.000 1.315 93 S CA -0.587 57.563 58.200 -0.084 0.000 1.050 93 S CB 1.061 64.222 63.200 -0.064 0.000 0.918 93 S HN 0.724 nan 8.310 nan 0.000 0.497 94 K N 1.062 121.425 120.400 -0.061 0.000 2.057 94 K HA -0.041 4.279 4.320 0.000 0.000 0.206 94 K C 0.191 176.768 176.600 -0.039 0.000 1.050 94 K CA 0.918 57.177 56.287 -0.047 0.000 0.935 94 K CB 0.076 32.554 32.500 -0.037 0.000 0.715 94 K HN 0.489 nan 8.250 nan 0.000 0.439 95 Q N 0.117 119.896 119.800 -0.036 0.000 2.307 95 Q HA 0.393 4.734 4.340 0.000 0.000 0.262 95 Q C 0.248 176.229 176.000 -0.031 0.000 0.961 95 Q CA 0.038 55.824 55.803 -0.029 0.000 0.882 95 Q CB 1.687 30.411 28.738 -0.023 0.000 1.264 95 Q HN 0.413 nan 8.270 nan 0.000 0.446 96 G N 1.801 110.584 108.800 -0.029 0.000 2.660 96 G HA2 -0.178 3.782 3.960 0.000 0.000 0.247 96 G HA3 -0.178 3.782 3.960 0.000 0.000 0.247 96 G C -0.879 174.001 174.900 -0.034 0.000 1.328 96 G CA -0.954 44.129 45.100 -0.029 0.000 0.884 96 G HN 0.504 nan 8.290 nan 0.000 0.531 97 I N 1.708 122.258 120.570 -0.033 0.000 2.355 97 I HA 0.648 4.819 4.170 0.000 0.000 0.288 97 I C 0.673 176.767 176.117 -0.038 0.000 0.999 97 I CA 0.322 61.600 61.300 -0.035 0.000 1.163 97 I CB 1.461 39.443 38.000 -0.030 0.000 1.316 97 I HN 1.358 nan 8.210 nan 0.000 0.454 98 G N 3.395 112.168 108.800 -0.045 0.000 2.405 98 G HA2 0.478 4.438 3.960 0.000 0.000 0.312 98 G HA3 0.478 4.438 3.960 0.000 0.000 0.312 98 G C -1.184 173.679 174.900 -0.061 0.000 1.579 98 G CA -0.451 44.620 45.100 -0.049 0.000 0.933 98 G HN 0.354 nan 8.290 nan 0.000 0.628 99 T N 1.044 115.562 114.554 -0.060 0.000 3.032 99 T HA 0.675 5.025 4.350 0.000 0.000 0.312 99 T C 0.433 175.095 174.700 -0.063 0.000 1.078 99 T CA -0.165 61.893 62.100 -0.071 0.000 1.028 99 T CB 1.596 70.424 68.868 -0.066 0.000 1.091 99 T HN 1.315 nan 8.240 nan 0.000 0.457 100 S N 2.594 118.251 115.700 -0.073 0.000 2.624 100 S HA 0.483 4.953 4.470 0.000 0.000 0.263 100 S C 0.299 174.872 174.600 -0.044 0.000 1.287 100 S CA -0.882 57.284 58.200 -0.058 0.000 0.990 100 S CB 0.701 63.862 63.200 -0.066 0.000 0.950 100 S HN 0.729 nan 8.310 nan 0.000 0.561 101 R N 0.918 121.399 120.500 -0.033 0.000 2.491 101 R HA 0.311 4.651 4.340 0.000 0.000 0.283 101 R C -2.534 173.756 176.300 -0.017 0.000 1.072 101 R CA -1.563 54.522 56.100 -0.026 0.000 1.048 101 R CB -0.163 30.123 30.300 -0.024 0.000 0.983 101 R HN 0.462 nan 8.270 nan 0.000 0.450 102 P HA 0.030 nan 4.420 nan 0.000 0.269 102 P C -0.837 176.470 177.300 0.012 0.000 1.209 102 P CA 0.326 63.430 63.100 0.006 0.000 0.776 102 P CB 0.542 32.243 31.700 0.001 0.000 0.876 103 I N 1.962 122.561 120.570 0.048 0.000 2.433 103 I HA 0.231 4.402 4.170 0.000 0.000 0.292 103 I C -0.287 175.846 176.117 0.027 0.000 1.001 103 I CA -1.052 60.253 61.300 0.009 0.000 1.119 103 I CB 1.901 39.915 38.000 0.023 0.000 1.289 103 I HN -0.032 nan 8.210 nan 0.000 0.438 104 V N 6.694 126.577 119.914 -0.051 0.000 2.498 104 V HA 0.219 4.339 4.120 0.000 0.000 0.279 104 V C -0.724 175.337 176.094 -0.054 0.000 1.048 104 V CA -0.213 62.098 62.300 0.019 0.000 0.967 104 V CB 0.688 32.518 31.823 0.012 0.000 0.988 104 V HN 0.404 nan 8.190 nan 0.000 0.473 105 Y N 3.019 123.402 120.300 0.138 0.000 2.393 105 Y HA 0.505 5.055 4.550 0.000 0.000 0.341 105 Y C 0.454 176.560 175.900 0.344 0.000 0.988 105 Y CA -0.835 57.401 58.100 0.226 0.000 1.078 105 Y CB 1.736 40.306 38.460 0.183 0.000 1.203 105 Y HN 0.740 nan 8.280 nan 0.000 0.453 106 E N 2.575 123.063 120.200 0.481 0.000 2.207 106 E HA 0.476 4.826 4.350 0.000 0.000 0.270 106 E C -0.828 175.962 176.600 0.316 0.000 0.927 106 E CA -1.293 55.290 56.400 0.305 0.000 0.799 106 E CB 1.742 31.484 29.700 0.070 0.000 1.172 106 E HN 0.531 nan 8.360 nan 0.000 0.404 107 R N 2.750 123.297 120.500 0.077 0.000 2.538 107 R HA 0.053 4.393 4.340 0.000 0.000 0.282 107 R C -0.283 175.895 176.300 -0.203 0.000 1.009 107 R CA -0.167 55.698 56.100 -0.391 0.000 1.063 107 R CB 0.374 30.328 30.300 -0.577 0.000 0.945 107 R HN 0.615 nan 8.270 nan 0.000 0.414 108 L N 7.684 128.763 121.223 -0.240 0.000 2.385 108 L HA 0.049 4.389 4.340 0.000 0.000 0.281 108 L C 0.425 177.202 176.870 -0.156 0.000 1.106 108 L CA -0.015 54.749 54.840 -0.126 0.000 0.856 108 L CB 0.606 42.596 42.059 -0.115 0.000 1.186 108 L HN 0.772 nan 8.230 nan 0.000 0.453 109 V N 0.000 119.853 119.914 -0.101 0.000 2.409 109 V HA 0.000 4.120 4.120 0.000 0.000 0.244 109 V CA 0.000 62.244 62.300 -0.094 0.000 1.235 109 V CB 0.000 31.780 31.823 -0.072 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556