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 1bse_1_C DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRIVYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.046 176.094 -0.079 0.000 1.182 3 V CA 0.000 62.252 62.300 -0.080 0.000 1.235 3 V CB 0.000 31.767 31.823 -0.093 0.000 1.184 4 I N 1.415 121.954 120.570 -0.052 0.000 6.248 4 I HA -0.156 4.014 4.170 -0.001 0.000 0.126 4 I C -0.017 176.123 176.117 0.037 0.000 1.387 4 I CA 1.658 62.946 61.300 -0.020 0.000 2.521 4 I CB -1.870 36.121 38.000 -0.016 0.000 2.602 4 I HN 1.308 nan 8.210 nan 0.000 0.294 5 N N 2.694 121.403 118.700 0.015 0.000 2.381 5 N HA 0.125 4.865 4.740 -0.001 0.000 0.257 5 N C -0.148 175.337 175.510 -0.042 0.000 1.409 5 N CA 0.143 53.215 53.050 0.037 0.000 0.836 5 N CB 0.405 38.874 38.487 -0.029 0.000 1.384 5 N HN 0.834 nan 8.380 nan 0.000 0.490 6 T N -3.097 111.439 114.554 -0.031 0.000 2.927 6 T HA 0.481 4.830 4.350 -0.001 0.000 0.281 6 T C 0.900 175.590 174.700 -0.017 0.000 0.998 6 T CA -0.611 61.456 62.100 -0.055 0.000 1.019 6 T CB 0.626 69.503 68.868 0.015 0.000 1.061 6 T HN -0.104 nan 8.240 nan 0.000 0.518 7 F N 0.499 120.481 119.950 0.054 0.000 2.146 7 F HA -0.009 4.518 4.527 -0.001 0.000 0.298 7 F C 2.406 178.235 175.800 0.049 0.000 1.096 7 F CA 1.202 59.236 58.000 0.056 0.000 1.275 7 F CB -0.500 38.530 39.000 0.050 0.000 1.008 7 F HN 0.556 nan 8.300 nan 0.000 0.480 8 D N -0.026 120.507 120.400 0.222 0.000 2.084 8 D HA -0.132 4.507 4.640 -0.001 0.000 0.194 8 D C 2.538 178.900 176.300 0.103 0.000 0.990 8 D CA 1.617 55.696 54.000 0.132 0.000 0.826 8 D CB -0.964 39.895 40.800 0.098 0.000 0.971 8 D HN 0.339 nan 8.370 nan 0.000 0.453 9 G N 0.856 109.711 108.800 0.092 0.000 2.440 9 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 9 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 9 G C 1.882 176.842 174.900 0.100 0.000 1.154 9 G CA 0.963 46.114 45.100 0.084 0.000 0.767 9 G HN 0.238 nan 8.290 nan 0.000 0.552 10 V N 1.396 121.361 119.914 0.084 0.000 2.346 10 V HA -0.014 4.106 4.120 -0.001 0.000 0.244 10 V C 3.305 179.447 176.094 0.080 0.000 1.037 10 V CA 1.727 64.064 62.300 0.061 0.000 1.029 10 V CB -0.943 30.886 31.823 0.010 0.000 0.663 10 V HN 0.466 nan 8.190 nan 0.000 0.454 11 A N 0.340 123.225 122.820 0.107 0.000 1.903 11 A HA -0.325 3.994 4.320 -0.001 0.000 0.219 11 A C 1.990 179.594 177.584 0.033 0.000 1.191 11 A CA 2.426 54.521 52.037 0.097 0.000 0.638 11 A CB -0.777 18.302 19.000 0.132 0.000 0.823 11 A HN 0.545 nan 8.150 nan 0.000 0.451 12 D N -2.126 118.293 120.400 0.031 0.000 2.144 12 D HA -0.131 4.509 4.640 -0.001 0.000 0.199 12 D C 1.674 177.908 176.300 -0.110 0.000 0.984 12 D CA 1.407 55.384 54.000 -0.038 0.000 0.834 12 D CB -0.416 40.377 40.800 -0.011 0.000 0.955 12 D HN 0.633 nan 8.370 nan 0.000 0.465 13 Y N 1.386 121.615 120.300 -0.118 0.000 2.114 13 Y HA -0.178 4.371 4.550 -0.001 0.000 0.284 13 Y C 2.294 178.059 175.900 -0.224 0.000 1.143 13 Y CA 1.390 59.455 58.100 -0.060 0.000 1.135 13 Y CB -0.366 38.113 38.460 0.031 0.000 0.980 13 Y HN -0.105 nan 8.280 nan 0.000 0.499 14 L N -0.101 121.055 121.223 -0.110 0.000 2.012 14 L HA -0.303 4.036 4.340 -0.001 0.000 0.210 14 L C 2.573 179.040 176.870 -0.671 0.000 1.073 14 L CA 1.734 56.365 54.840 -0.348 0.000 0.748 14 L CB -0.666 41.259 42.059 -0.224 0.000 0.891 14 L HN 0.351 nan 8.230 nan 0.000 0.431 15 Q N -0.931 118.605 119.800 -0.439 0.000 2.079 15 Q HA -0.156 4.184 4.340 -0.001 0.000 0.200 15 Q C 2.172 177.782 176.000 -0.650 0.000 0.974 15 Q CA 1.972 57.523 55.803 -0.420 0.000 0.840 15 Q CB -0.192 28.451 28.738 -0.158 0.000 0.898 15 Q HN 0.532 nan 8.270 nan 0.000 0.430 16 T N 0.077 114.148 114.554 -0.805 0.000 2.668 16 T HA -0.109 4.241 4.350 -0.001 0.000 0.258 16 T C 1.262 175.058 174.700 -1.506 0.000 1.051 16 T CA 1.227 62.666 62.100 -1.102 0.000 1.155 16 T CB -0.275 67.833 68.868 -1.266 0.000 0.864 16 T HN 0.263 nan 8.240 nan 0.000 0.413 17 Y N 0.234 119.900 120.300 -1.056 0.000 2.482 17 Y HA 0.245 4.795 4.550 -0.001 0.000 0.270 17 Y C 0.744 176.083 175.900 -0.935 0.000 1.152 17 Y CA -0.659 56.847 58.100 -0.989 0.000 1.292 17 Y CB -0.880 36.957 38.460 -1.038 0.000 1.070 17 Y HN 0.484 nan 8.280 nan 0.000 0.528 18 H N -0.012 118.678 119.070 -0.634 0.000 2.862 18 H HA -0.196 4.359 4.556 -0.001 0.000 0.290 18 H C -0.028 175.156 175.328 -0.240 0.000 1.211 18 H CA 0.784 56.329 56.048 -0.839 0.000 1.140 18 H CB -1.641 27.885 29.762 -0.394 0.000 1.341 18 H HN 0.448 nan 8.280 nan 0.000 0.392 19 K N -0.870 119.462 120.400 -0.113 0.000 2.642 19 K HA 0.524 4.843 4.320 -0.001 0.000 0.290 19 K C -1.175 175.552 176.600 0.212 0.000 1.006 19 K CA -1.106 55.264 56.287 0.138 0.000 0.869 19 K CB 1.594 34.199 32.500 0.176 0.000 1.499 19 K HN 0.020 nan 8.250 nan 0.000 0.403 20 L N 1.148 122.460 121.223 0.148 0.000 2.466 20 L HA 0.385 4.725 4.340 -0.001 0.000 0.257 20 L C -2.029 174.860 176.870 0.032 0.000 1.189 20 L CA -1.993 52.858 54.840 0.019 0.000 0.813 20 L CB 0.494 42.467 42.059 -0.143 0.000 1.118 20 L HN 0.557 nan 8.230 nan 0.000 0.471 21 P HA 0.041 nan 4.420 nan 0.000 0.272 21 P C -0.265 177.010 177.300 -0.042 0.000 1.240 21 P CA -0.341 62.438 63.100 -0.535 0.000 0.791 21 P CB 0.490 31.862 31.700 -0.548 0.000 0.978 22 D N 0.617 120.963 120.400 -0.090 0.000 2.123 22 D HA -0.154 4.486 4.640 -0.001 0.000 0.196 22 D C 1.021 177.302 176.300 -0.032 0.000 0.992 22 D CA 1.345 55.327 54.000 -0.031 0.000 0.833 22 D CB -0.637 40.129 40.800 -0.056 0.000 0.954 22 D HN 0.523 nan 8.370 nan 0.000 0.455 23 N N 0.073 118.720 118.700 -0.089 0.000 2.523 23 N HA -0.139 4.600 4.740 -0.001 0.000 0.208 23 N C -0.482 174.808 175.510 -0.366 0.000 1.313 23 N CA 0.128 53.054 53.050 -0.207 0.000 0.853 23 N CB -0.467 37.856 38.487 -0.274 0.000 1.090 23 N HN 0.217 nan 8.380 nan 0.000 0.463 24 Y N 0.622 120.888 120.300 -0.056 0.000 2.468 24 Y HA 0.599 5.149 4.550 -0.001 0.000 0.342 24 Y C 0.454 176.336 175.900 -0.030 0.000 1.021 24 Y CA -1.132 56.944 58.100 -0.040 0.000 1.079 24 Y CB 1.647 40.102 38.460 -0.010 0.000 1.226 24 Y HN -0.014 nan 8.280 nan 0.000 0.460 25 I N -1.223 119.395 120.570 0.080 0.000 2.827 25 I HA 0.617 4.787 4.170 -0.001 0.000 0.298 25 I C -0.290 175.853 176.117 0.042 0.000 1.235 25 I CA -1.160 60.166 61.300 0.042 0.000 1.021 25 I CB 2.115 40.099 38.000 -0.026 0.000 1.259 25 I HN 0.540 nan 8.210 nan 0.000 0.427 26 T N -0.260 114.329 114.554 0.058 0.000 2.754 26 T HA 0.366 4.715 4.350 -0.001 0.000 0.286 26 T C 0.766 175.481 174.700 0.025 0.000 0.997 26 T CA -0.501 61.635 62.100 0.061 0.000 0.982 26 T CB 1.160 70.079 68.868 0.086 0.000 1.027 26 T HN 0.771 nan 8.240 nan 0.000 0.529 27 K N 0.350 120.784 120.400 0.056 0.000 2.147 27 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 27 K C 2.606 179.339 176.600 0.221 0.000 1.049 27 K CA 1.596 57.962 56.287 0.130 0.000 0.936 27 K CB -0.267 32.383 32.500 0.250 0.000 0.722 27 K HN 0.748 nan 8.250 nan 0.000 0.446 28 S N 0.715 116.506 115.700 0.151 0.000 2.446 28 S HA -0.044 4.425 4.470 -0.001 0.000 0.225 28 S C 1.614 176.286 174.600 0.121 0.000 1.016 28 S CA 0.416 58.701 58.200 0.142 0.000 0.943 28 S CB -0.026 63.237 63.200 0.105 0.000 0.786 28 S HN 0.317 nan 8.310 nan 0.000 0.508 29 E N 2.389 122.645 120.200 0.093 0.000 2.046 29 E HA 0.056 4.406 4.350 -0.001 0.000 0.190 29 E C 2.437 179.088 176.600 0.085 0.000 0.982 29 E CA 0.874 57.318 56.400 0.072 0.000 0.800 29 E CB -0.469 29.261 29.700 0.050 0.000 0.756 29 E HN 0.589 nan 8.360 nan 0.000 0.449 30 A N 1.523 124.387 122.820 0.074 0.000 1.873 30 A HA -0.331 3.988 4.320 -0.001 0.000 0.218 30 A C 2.481 180.234 177.584 0.282 0.000 1.193 30 A CA 2.826 54.924 52.037 0.102 0.000 0.629 30 A CB -1.457 17.459 19.000 -0.140 0.000 0.826 30 A HN 0.343 nan 8.150 nan 0.000 0.447 31 Q N -1.122 118.896 119.800 0.364 0.000 2.181 31 Q HA 0.084 4.423 4.340 -0.001 0.000 0.205 31 Q C 2.399 178.490 176.000 0.152 0.000 0.980 31 Q CA 2.546 58.516 55.803 0.279 0.000 0.862 31 Q CB -1.286 27.593 28.738 0.235 0.000 0.905 31 Q HN 1.213 nan 8.270 nan 0.000 0.429 32 A N 0.036 122.930 122.820 0.124 0.000 1.930 32 A HA 0.111 4.430 4.320 -0.001 0.000 0.217 32 A C 2.262 179.891 177.584 0.075 0.000 1.175 32 A CA 1.281 53.367 52.037 0.081 0.000 0.627 32 A CB -0.252 18.789 19.000 0.068 0.000 0.815 32 A HN 0.583 nan 8.150 nan 0.000 0.443 33 L N -1.149 120.127 121.223 0.088 0.000 2.549 33 L HA 0.066 4.405 4.340 -0.001 0.000 0.229 33 L C 1.522 178.447 176.870 0.091 0.000 1.158 33 L CA 0.758 55.646 54.840 0.080 0.000 0.842 33 L CB -0.054 42.055 42.059 0.083 0.000 0.952 33 L HN 0.631 nan 8.230 nan 0.000 0.452 34 G N -1.534 107.329 108.800 0.106 0.000 2.131 34 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.201 34 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.201 34 G C -0.275 174.710 174.900 0.142 0.000 1.000 34 G CA -0.156 45.000 45.100 0.094 0.000 0.680 34 G HN 0.304 nan 8.290 nan 0.000 0.514 35 W N 1.146 122.446 121.300 -0.000 0.000 2.266 35 W HA 0.581 5.241 4.660 -0.000 0.000 0.317 35 W C -0.389 176.131 176.519 0.001 0.000 1.310 35 W CA -0.874 56.467 57.345 -0.006 0.000 1.207 35 W CB 1.137 30.591 29.460 -0.010 0.000 1.199 35 W HN 0.325 nan 8.180 nan 0.000 0.544 36 V N 9.243 128.876 119.914 -0.469 0.000 2.357 36 V HA 0.304 4.423 4.120 -0.001 0.000 0.281 36 V C 1.052 176.717 176.094 -0.715 0.000 1.015 36 V CA -0.137 61.840 62.300 -0.538 0.000 0.827 36 V CB 0.286 31.979 31.823 -0.216 0.000 1.018 36 V HN 0.908 nan 8.190 nan 0.000 0.432 37 A N 3.780 125.960 122.820 -1.066 0.000 1.881 37 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 37 A C 2.318 179.866 177.584 -0.060 0.000 1.215 37 A CA 2.785 54.449 52.037 -0.622 0.000 0.648 37 A CB -0.594 18.104 19.000 -0.504 0.000 0.832 37 A HN 0.701 nan 8.150 nan 0.000 0.455 38 S N -0.715 114.955 115.700 -0.050 0.000 2.440 38 S HA -0.066 4.403 4.470 -0.001 0.000 0.238 38 S C 2.126 176.879 174.600 0.254 0.000 1.010 38 S CA 1.891 60.169 58.200 0.129 0.000 0.972 38 S CB -0.304 62.907 63.200 0.018 0.000 0.774 38 S HN 0.875 nan 8.310 nan 0.000 0.501 39 K N 0.470 120.907 120.400 0.061 0.000 2.361 39 K HA 0.452 4.772 4.320 -0.001 0.000 0.194 39 K C 1.171 177.586 176.600 -0.307 0.000 1.032 39 K CA 0.711 56.981 56.287 -0.028 0.000 1.048 39 K CB -1.037 31.430 32.500 -0.055 0.000 0.842 39 K HN 0.581 nan 8.250 nan 0.000 0.526 40 G N 2.648 111.152 108.800 -0.493 0.000 2.366 40 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.299 40 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.299 40 G C 0.198 174.910 174.900 -0.315 0.000 1.020 40 G CA 0.513 45.105 45.100 -0.847 0.000 1.026 40 G HN 0.900 nan 8.290 nan 0.000 0.512 41 N N -0.653 118.025 118.700 -0.036 0.000 2.234 41 N HA 0.205 4.945 4.740 -0.001 0.000 0.227 41 N C 1.590 177.210 175.510 0.183 0.000 1.151 41 N CA 0.115 53.197 53.050 0.053 0.000 0.865 41 N CB 0.185 38.694 38.487 0.037 0.000 1.066 41 N HN 0.417 nan 8.380 nan 0.000 0.515 42 L N 0.826 122.226 121.223 0.295 0.000 2.043 42 L HA 0.012 4.352 4.340 -0.001 0.000 0.212 42 L C 2.006 178.949 176.870 0.121 0.000 1.075 42 L CA 1.952 56.890 54.840 0.164 0.000 0.752 42 L CB -0.665 41.266 42.059 -0.213 0.000 0.891 42 L HN 0.298 nan 8.230 nan 0.000 0.432 43 A N -1.681 121.231 122.820 0.153 0.000 2.235 43 A HA -0.058 4.262 4.320 -0.001 0.000 0.208 43 A C 1.756 179.357 177.584 0.029 0.000 1.172 43 A CA 1.008 53.086 52.037 0.069 0.000 0.786 43 A CB -0.554 18.452 19.000 0.009 0.000 0.804 43 A HN 0.518 nan 8.150 nan 0.000 0.479 44 D N -0.120 120.306 120.400 0.043 0.000 2.120 44 D HA -0.085 4.554 4.640 -0.001 0.000 0.202 44 D C 2.194 178.514 176.300 0.034 0.000 0.972 44 D CA 1.997 56.013 54.000 0.028 0.000 0.837 44 D CB -0.197 40.619 40.800 0.027 0.000 0.989 44 D HN 0.430 nan 8.370 nan 0.000 0.469 45 V N -1.685 118.264 119.914 0.058 0.000 3.235 45 V HA 0.436 4.555 4.120 -0.001 0.000 0.259 45 V C 0.930 177.046 176.094 0.036 0.000 1.133 45 V CA 0.816 63.150 62.300 0.056 0.000 1.128 45 V CB -0.093 31.786 31.823 0.094 0.000 0.757 45 V HN 0.108 nan 8.190 nan 0.000 0.469 46 A N 0.479 123.314 122.820 0.024 0.000 3.409 46 A HA 0.684 5.003 4.320 -0.001 0.000 0.282 46 A C -2.884 174.692 177.584 -0.014 0.000 1.064 46 A CA -1.086 50.949 52.037 -0.004 0.000 0.889 46 A CB 0.011 18.997 19.000 -0.023 0.000 1.251 46 A HN 0.353 nan 8.150 nan 0.000 0.538 47 P HA 0.232 nan 4.420 nan 0.000 0.261 47 P C 1.329 178.602 177.300 -0.044 0.000 1.173 47 P CA 2.470 65.553 63.100 -0.027 0.000 0.760 47 P CB 0.688 32.373 31.700 -0.025 0.000 0.783 48 G N 1.456 110.221 108.800 -0.059 0.000 2.267 48 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.257 48 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.257 48 G C 0.281 175.117 174.900 -0.107 0.000 0.998 48 G CA 0.164 45.215 45.100 -0.082 0.000 0.620 48 G HN 0.503 nan 8.290 nan 0.000 0.529 49 K N 0.918 121.258 120.400 -0.101 0.000 2.126 49 K HA 0.814 5.134 4.320 -0.001 0.000 0.257 49 K C 0.188 176.692 176.600 -0.160 0.000 1.007 49 K CA -0.157 56.034 56.287 -0.160 0.000 0.928 49 K CB 1.419 33.838 32.500 -0.135 0.000 1.013 49 K HN 0.193 nan 8.250 nan 0.000 0.473 50 S N 0.766 116.265 115.700 -0.336 0.000 2.546 50 S HA 0.508 4.978 4.470 -0.001 0.000 0.274 50 S C -0.756 173.633 174.600 -0.352 0.000 1.121 50 S CA -0.821 57.165 58.200 -0.357 0.000 0.887 50 S CB 0.977 63.861 63.200 -0.527 0.000 1.094 50 S HN 0.306 nan 8.310 nan 0.000 0.474 51 I N 2.559 122.924 120.570 -0.342 0.000 2.556 51 I HA 0.542 4.711 4.170 -0.001 0.000 0.284 51 I C 0.948 177.146 176.117 0.134 0.000 1.114 51 I CA 0.514 61.691 61.300 -0.204 0.000 1.418 51 I CB -0.171 37.624 38.000 -0.341 0.000 1.394 51 I HN 0.810 nan 8.210 nan 0.000 0.552 52 G N 2.568 111.507 108.800 0.232 0.000 2.489 52 G HA2 0.504 4.464 3.960 -0.001 0.000 0.291 52 G HA3 0.504 4.464 3.960 -0.001 0.000 0.291 52 G C 0.003 175.029 174.900 0.209 0.000 1.487 52 G CA 0.139 45.411 45.100 0.287 0.000 0.795 52 G HN 0.963 nan 8.290 nan 0.000 0.513 53 G N -0.618 108.297 108.800 0.191 0.000 2.176 53 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.232 53 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.232 53 G C -0.050 174.932 174.900 0.137 0.000 0.986 53 G CA 0.482 45.700 45.100 0.197 0.000 0.643 53 G HN 0.802 nan 8.290 nan 0.000 0.522 54 D N 0.532 121.005 120.400 0.123 0.000 2.313 54 D HA 0.374 5.013 4.640 -0.001 0.000 0.247 54 D C 1.077 177.432 176.300 0.092 0.000 1.094 54 D CA -0.287 53.777 54.000 0.107 0.000 0.925 54 D CB 1.090 41.964 40.800 0.122 0.000 1.188 54 D HN 0.152 nan 8.370 nan 0.000 0.430 55 I N 1.776 122.393 120.570 0.079 0.000 2.618 55 I HA -0.050 4.120 4.170 -0.001 0.000 0.284 55 I C 0.062 176.263 176.117 0.140 0.000 1.146 55 I CA 0.145 61.491 61.300 0.077 0.000 1.425 55 I CB 0.110 38.134 38.000 0.041 0.000 1.383 55 I HN 0.168 nan 8.210 nan 0.000 0.562 56 F N 6.305 126.246 119.950 -0.015 0.000 2.411 56 F HA 0.167 4.693 4.527 -0.001 0.000 0.352 56 F C 1.316 177.087 175.800 -0.048 0.000 1.123 56 F CA -0.469 57.499 58.000 -0.052 0.000 1.044 56 F CB 1.561 40.523 39.000 -0.064 0.000 1.135 56 F HN 0.545 nan 8.300 nan 0.000 0.461 57 S N 3.903 119.324 115.700 -0.466 0.000 2.428 57 S HA -0.129 4.340 4.470 -0.001 0.000 0.230 57 S C 1.116 175.418 174.600 -0.497 0.000 1.014 57 S CA 1.211 59.182 58.200 -0.382 0.000 0.957 57 S CB -0.524 62.483 63.200 -0.321 0.000 0.784 57 S HN 0.887 nan 8.310 nan 0.000 0.499 58 N N 0.281 118.422 118.700 -0.932 0.000 2.747 58 N HA -0.201 4.539 4.740 -0.001 0.000 0.249 58 N C 0.749 176.083 175.510 -0.292 0.000 1.107 58 N CA 1.322 54.105 53.050 -0.446 0.000 0.707 58 N CB -2.044 36.280 38.487 -0.272 0.000 1.054 58 N HN 0.711 nan 8.380 nan 0.000 0.555 59 R N 0.479 120.789 120.500 -0.316 0.000 2.148 59 R HA 0.008 4.348 4.340 -0.001 0.000 0.227 59 R C 1.764 177.988 176.300 -0.126 0.000 1.103 59 R CA 1.782 57.771 56.100 -0.186 0.000 0.983 59 R CB -0.901 29.287 30.300 -0.187 0.000 0.874 59 R HN 0.772 nan 8.270 nan 0.000 0.451 60 E N -0.422 119.714 120.200 -0.107 0.000 2.478 60 E HA 0.099 4.448 4.350 -0.001 0.000 0.198 60 E C 1.066 177.648 176.600 -0.029 0.000 1.046 60 E CA 0.191 56.573 56.400 -0.030 0.000 0.870 60 E CB 0.130 29.846 29.700 0.027 0.000 0.818 60 E HN 0.652 nan 8.360 nan 0.000 0.527 61 G N 2.342 111.100 108.800 -0.070 0.000 2.225 61 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.267 61 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.267 61 G C 0.724 175.571 174.900 -0.088 0.000 1.024 61 G CA 0.819 45.871 45.100 -0.080 0.000 0.784 61 G HN 0.291 nan 8.290 nan 0.000 0.507 62 K N -1.065 119.281 120.400 -0.089 0.000 2.459 62 K HA 0.262 4.582 4.320 -0.001 0.000 0.193 62 K C 0.965 177.382 176.600 -0.306 0.000 1.030 62 K CA 0.384 56.623 56.287 -0.080 0.000 1.026 62 K CB 0.286 32.872 32.500 0.143 0.000 0.809 62 K HN 0.463 nan 8.250 nan 0.000 0.504 63 L N 1.968 122.858 121.223 -0.555 0.000 2.334 63 L HA 0.351 4.691 4.340 -0.001 0.000 0.273 63 L C -2.310 174.299 176.870 -0.436 0.000 1.013 63 L CA -2.620 51.691 54.840 -0.883 0.000 0.816 63 L CB 1.126 42.105 42.059 -1.799 0.000 1.278 63 L HN -0.146 nan 8.230 nan 0.000 0.431 64 P HA 0.056 nan 4.420 nan 0.000 0.263 64 P C -0.290 177.142 177.300 0.220 0.000 1.195 64 P CA 0.029 63.158 63.100 0.047 0.000 0.762 64 P CB 0.716 32.484 31.700 0.112 0.000 0.799 65 G N 1.854 110.733 108.800 0.133 0.000 2.462 65 G HA2 0.606 4.565 3.960 -0.001 0.000 0.319 65 G HA3 0.606 4.565 3.960 -0.001 0.000 0.319 65 G C -0.910 174.031 174.900 0.069 0.000 1.171 65 G CA -0.368 44.814 45.100 0.138 0.000 0.920 65 G HN 0.462 nan 8.290 nan 0.000 0.499 66 K N -0.762 119.658 120.400 0.033 0.000 2.610 66 K HA 0.468 4.787 4.320 -0.001 0.000 0.278 66 K C -0.291 176.293 176.600 -0.027 0.000 0.964 66 K CA -0.808 55.475 56.287 -0.007 0.000 0.859 66 K CB 1.489 33.966 32.500 -0.039 0.000 1.434 66 K HN 0.828 nan 8.250 nan 0.000 0.410 67 S N 0.615 116.299 115.700 -0.026 0.000 2.546 67 S HA 0.353 4.822 4.470 -0.001 0.000 0.290 67 S C 1.382 175.950 174.600 -0.053 0.000 1.290 67 S CA 0.847 59.028 58.200 -0.032 0.000 1.069 67 S CB 0.451 63.635 63.200 -0.026 0.000 0.846 67 S HN 1.547 nan 8.310 nan 0.000 0.495 68 G N 2.148 110.914 108.800 -0.057 0.000 2.200 68 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.267 68 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.267 68 G C 0.123 174.948 174.900 -0.124 0.000 0.993 68 G CA 0.810 45.863 45.100 -0.078 0.000 0.701 68 G HN 0.837 nan 8.290 nan 0.000 0.524 69 R N 0.588 121.002 120.500 -0.144 0.000 2.254 69 R HA 0.522 4.862 4.340 -0.001 0.000 0.318 69 R C -0.377 175.755 176.300 -0.279 0.000 1.031 69 R CA 0.266 56.209 56.100 -0.263 0.000 0.905 69 R CB 0.583 30.693 30.300 -0.317 0.000 1.050 69 R HN 0.145 nan 8.270 nan 0.000 0.456 70 T N 2.717 117.055 114.554 -0.359 0.000 2.829 70 T HA 0.378 4.727 4.350 -0.001 0.000 0.280 70 T C -0.870 173.585 174.700 -0.408 0.000 0.999 70 T CA -0.632 61.313 62.100 -0.257 0.000 0.983 70 T CB 0.798 69.570 68.868 -0.160 0.000 0.968 70 T HN 0.530 nan 8.240 nan 0.000 0.446 71 W N 1.637 122.854 121.300 -0.137 0.000 2.512 71 W HA 0.680 5.339 4.660 -0.001 0.000 0.335 71 W C 0.660 177.064 176.519 -0.192 0.000 1.088 71 W CA -0.940 56.300 57.345 -0.174 0.000 1.236 71 W CB 1.133 30.551 29.460 -0.071 0.000 1.307 71 W HN 0.393 nan 8.180 nan 0.000 0.567 72 R N 1.335 121.736 120.500 -0.166 0.000 2.771 72 R HA 0.450 4.790 4.340 -0.001 0.000 0.274 72 R C -0.723 175.373 176.300 -0.340 0.000 0.987 72 R CA -1.167 54.758 56.100 -0.291 0.000 0.908 72 R CB 2.608 32.639 30.300 -0.448 0.000 1.213 72 R HN 0.609 nan 8.270 nan 0.000 0.468 73 E N 0.660 120.821 120.200 -0.064 0.000 2.339 73 E HA 0.846 5.196 4.350 -0.001 0.000 0.262 73 E C -1.392 175.308 176.600 0.168 0.000 0.934 73 E CA -1.317 55.118 56.400 0.059 0.000 0.802 73 E CB 2.127 31.907 29.700 0.133 0.000 1.275 73 E HN 0.549 nan 8.360 nan 0.000 0.427 74 A N 1.382 124.324 122.820 0.203 0.000 2.540 74 A HA 0.414 4.733 4.320 -0.001 0.000 0.297 74 A C -1.642 176.054 177.584 0.186 0.000 1.056 74 A CA -0.951 51.192 52.037 0.176 0.000 0.700 74 A CB 1.314 20.291 19.000 -0.038 0.000 1.280 74 A HN 0.605 nan 8.150 nan 0.000 0.398 75 D N 1.373 121.906 120.400 0.221 0.000 2.455 75 D HA 0.417 5.057 4.640 -0.001 0.000 0.241 75 D C 0.045 176.417 176.300 0.119 0.000 1.138 75 D CA 0.823 54.898 54.000 0.125 0.000 0.877 75 D CB 0.490 41.316 40.800 0.044 0.000 1.187 75 D HN 0.318 nan 8.370 nan 0.000 0.451 76 I N 2.670 123.206 120.570 -0.056 0.000 2.569 76 I HA 0.209 4.378 4.170 -0.001 0.000 0.296 76 I C 0.416 176.412 176.117 -0.201 0.000 1.028 76 I CA -0.577 60.581 61.300 -0.235 0.000 1.082 76 I CB 1.731 39.275 38.000 -0.759 0.000 1.264 76 I HN 0.377 nan 8.210 nan 0.000 0.429 77 N N 2.594 121.195 118.700 -0.165 0.000 2.850 77 N HA -0.286 4.454 4.740 -0.001 0.000 0.249 77 N C -0.483 175.012 175.510 -0.027 0.000 1.060 77 N CA 0.754 53.743 53.050 -0.102 0.000 0.825 77 N CB -1.664 36.749 38.487 -0.123 0.000 1.132 77 N HN 0.652 nan 8.380 nan 0.000 0.564 78 Y N 1.358 121.593 120.300 -0.108 0.000 2.359 78 Y HA 0.388 4.938 4.550 -0.001 0.000 0.334 78 Y C 1.795 177.637 175.900 -0.096 0.000 1.058 78 Y CA 1.036 59.082 58.100 -0.090 0.000 1.244 78 Y CB 0.702 39.104 38.460 -0.098 0.000 1.187 78 Y HN 0.185 nan 8.280 nan 0.000 0.510 79 T N -0.160 113.896 114.554 -0.829 0.000 3.125 79 T HA 0.321 4.670 4.350 -0.001 0.000 0.252 79 T C 0.146 174.310 174.700 -0.893 0.000 0.981 79 T CA 0.453 62.168 62.100 -0.642 0.000 1.069 79 T CB -0.256 68.425 68.868 -0.310 0.000 1.091 79 T HN 0.604 nan 8.240 nan 0.000 0.460 80 S N -0.707 114.435 115.700 -0.930 0.000 2.611 80 S HA 0.687 5.157 4.470 -0.001 0.000 0.268 80 S C 0.332 174.800 174.600 -0.220 0.000 1.156 80 S CA -0.087 57.789 58.200 -0.540 0.000 0.817 80 S CB 1.246 64.310 63.200 -0.226 0.000 1.122 80 S HN 1.665 nan 8.310 nan 0.000 0.466 81 G N 0.757 109.577 108.800 0.033 0.000 2.488 81 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.237 81 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.237 81 G C -0.564 174.422 174.900 0.144 0.000 1.209 81 G CA -0.186 44.938 45.100 0.039 0.000 0.929 81 G HN 1.129 nan 8.290 nan 0.000 0.578 82 F N 2.349 122.462 119.950 0.271 0.000 2.496 82 F HA 0.506 5.033 4.527 -0.001 0.000 0.344 82 F C 1.830 177.809 175.800 0.298 0.000 1.155 82 F CA 0.162 58.315 58.000 0.254 0.000 1.302 82 F CB 0.498 39.603 39.000 0.176 0.000 1.159 82 F HN 0.445 nan 8.300 nan 0.000 0.595 83 R N 1.739 122.466 120.500 0.378 0.000 2.694 83 R HA 0.098 4.438 4.340 -0.001 0.000 0.268 83 R C 0.219 176.685 176.300 0.276 0.000 1.061 83 R CA -0.565 55.650 56.100 0.191 0.000 1.133 83 R CB 0.223 30.575 30.300 0.087 0.000 1.020 83 R HN 0.692 nan 8.270 nan 0.000 0.475 84 N N -0.570 118.254 118.700 0.205 0.000 2.443 84 N HA 0.052 4.792 4.740 -0.001 0.000 0.294 84 N C -0.051 175.404 175.510 -0.092 0.000 1.289 84 N CA -0.579 52.540 53.050 0.115 0.000 0.966 84 N CB 0.238 38.791 38.487 0.109 0.000 1.122 84 N HN 0.324 nan 8.380 nan 0.000 0.569 85 S N -1.800 113.758 115.700 -0.238 0.000 2.556 85 S HA 0.129 4.598 4.470 -0.001 0.000 0.216 85 S C -0.790 173.550 174.600 -0.432 0.000 0.970 85 S CA -0.223 57.580 58.200 -0.662 0.000 0.912 85 S CB -0.261 62.677 63.200 -0.438 0.000 0.790 85 S HN 0.519 nan 8.310 nan 0.000 0.504 86 D N 3.119 123.407 120.400 -0.188 0.000 2.277 86 D HA 0.405 5.044 4.640 -0.001 0.000 0.249 86 D C 0.335 176.607 176.300 -0.046 0.000 1.134 86 D CA 0.051 54.034 54.000 -0.029 0.000 0.863 86 D CB 0.701 41.509 40.800 0.014 0.000 1.143 86 D HN 0.050 nan 8.370 nan 0.000 0.458 87 R N 1.671 122.218 120.500 0.078 0.000 2.707 87 R HA 0.515 4.854 4.340 -0.001 0.000 0.272 87 R C -0.686 175.835 176.300 0.367 0.000 1.011 87 R CA -0.781 55.385 56.100 0.110 0.000 0.893 87 R CB 2.096 32.413 30.300 0.029 0.000 1.233 87 R HN 0.408 nan 8.270 nan 0.000 0.464 88 I N 2.125 122.902 120.570 0.345 0.000 2.412 88 I HA 0.372 4.541 4.170 -0.001 0.000 0.296 88 I C -0.691 175.633 176.117 0.345 0.000 0.987 88 I CA -0.959 60.601 61.300 0.432 0.000 1.180 88 I CB 1.889 40.143 38.000 0.423 0.000 1.340 88 I HN 0.234 nan 8.210 nan 0.000 0.455 89 V N 7.902 128.032 119.914 0.359 0.000 2.448 89 V HA 0.409 4.528 4.120 -0.001 0.000 0.295 89 V C -1.006 175.396 176.094 0.513 0.000 1.025 89 V CA -0.685 61.765 62.300 0.251 0.000 0.859 89 V CB 1.168 32.936 31.823 -0.091 0.000 0.988 89 V HN 0.635 nan 8.190 nan 0.000 0.431 90 Y N 2.071 122.623 120.300 0.421 0.000 2.442 90 Y HA 0.847 5.397 4.550 -0.000 0.000 0.344 90 Y C 0.060 175.934 175.900 -0.042 0.000 0.976 90 Y CA -1.027 57.250 58.100 0.295 0.000 1.040 90 Y CB 1.532 40.160 38.460 0.279 0.000 1.228 90 Y HN 0.633 nan 8.280 nan 0.000 0.451 91 S N 0.858 116.306 115.700 -0.419 0.000 2.693 91 S HA 0.286 4.755 4.470 -0.001 0.000 0.276 91 S C 0.862 174.961 174.600 -0.834 0.000 1.192 91 S CA -0.156 57.473 58.200 -0.952 0.000 0.994 91 S CB 1.232 63.638 63.200 -1.322 0.000 1.012 91 S HN 0.953 nan 8.310 nan 0.000 0.550 92 S N 0.559 115.780 115.700 -0.798 0.000 2.383 92 S HA -0.185 4.284 4.470 -0.001 0.000 0.229 92 S C 1.111 175.120 174.600 -0.985 0.000 1.030 92 S CA 1.278 59.022 58.200 -0.760 0.000 1.002 92 S CB -0.824 62.104 63.200 -0.453 0.000 0.829 92 S HN 0.940 nan 8.310 nan 0.000 0.467 93 D N -0.254 119.701 120.400 -0.742 0.000 2.460 93 D HA -0.027 4.612 4.640 -0.001 0.000 0.229 93 D C -0.625 175.466 176.300 -0.349 0.000 1.170 93 D CA -0.682 53.024 54.000 -0.489 0.000 0.827 93 D CB -1.262 39.365 40.800 -0.288 0.000 0.973 93 D HN 0.610 nan 8.370 nan 0.000 0.496 94 W N 0.328 121.600 121.300 -0.047 0.000 5.950 94 W HA -0.242 4.418 4.660 -0.000 0.000 0.383 94 W C -0.275 176.272 176.519 0.048 0.000 1.418 94 W CA -0.285 57.075 57.345 0.026 0.000 0.994 94 W CB -2.277 27.208 29.460 0.041 0.000 2.552 94 W HN 0.103 nan 8.180 nan 0.000 1.551 95 L N 1.955 123.228 121.223 0.084 0.000 2.349 95 L HA 0.380 4.719 4.340 -0.001 0.000 0.275 95 L C 0.864 177.969 176.870 0.390 0.000 1.115 95 L CA -0.810 54.165 54.840 0.226 0.000 0.820 95 L CB 0.313 42.554 42.059 0.304 0.000 1.135 95 L HN -0.112 nan 8.230 nan 0.000 0.445 96 I N 3.041 123.829 120.570 0.364 0.000 2.378 96 I HA 0.409 4.579 4.170 -0.001 0.000 0.291 96 I C -0.500 175.768 176.117 0.251 0.000 0.992 96 I CA -0.497 61.029 61.300 0.376 0.000 1.154 96 I CB 1.191 39.335 38.000 0.240 0.000 1.315 96 I HN 0.417 nan 8.210 nan 0.000 0.448 97 Y N 4.447 124.903 120.300 0.261 0.000 2.576 97 Y HA 0.580 5.130 4.550 -0.001 0.000 0.346 97 Y C 0.037 176.039 175.900 0.170 0.000 1.018 97 Y CA -0.945 57.254 58.100 0.166 0.000 1.050 97 Y CB 2.254 40.760 38.460 0.076 0.000 1.280 97 Y HN 0.531 nan 8.280 nan 0.000 0.474 98 K N -0.824 119.711 120.400 0.225 0.000 2.444 98 K HA 0.869 5.188 4.320 -0.001 0.000 0.252 98 K C -1.393 175.267 176.600 0.101 0.000 0.993 98 K CA -0.898 55.445 56.287 0.093 0.000 0.847 98 K CB 2.443 34.600 32.500 -0.572 0.000 1.340 98 K HN 0.516 nan 8.250 nan 0.000 0.446 99 T N -0.108 114.463 114.554 0.029 0.000 2.952 99 T HA 0.370 4.720 4.350 -0.001 0.000 0.305 99 T C -0.590 174.048 174.700 -0.103 0.000 1.064 99 T CA -0.381 61.604 62.100 -0.191 0.000 1.008 99 T CB 1.435 69.997 68.868 -0.510 0.000 1.078 99 T HN 0.804 nan 8.240 nan 0.000 0.459 100 T N -0.013 114.454 114.554 -0.146 0.000 3.231 100 T HA 0.303 4.652 4.350 -0.001 0.000 0.292 100 T C -0.110 174.511 174.700 -0.132 0.000 1.001 100 T CA -0.151 61.908 62.100 -0.068 0.000 0.920 100 T CB -0.217 68.650 68.868 -0.001 0.000 1.140 100 T HN 0.631 nan 8.240 nan 0.000 0.525 101 D N -0.329 119.947 120.400 -0.206 0.000 2.837 101 D HA 0.128 4.768 4.640 -0.001 0.000 0.340 101 D C 0.091 176.344 176.300 -0.078 0.000 1.451 101 D CA -0.687 53.240 54.000 -0.122 0.000 0.798 101 D CB -0.865 39.887 40.800 -0.080 0.000 1.169 101 D HN 0.281 nan 8.370 nan 0.000 0.449 102 H N 0.530 119.436 119.070 -0.272 0.000 2.880 102 H HA -0.228 4.328 4.556 -0.001 0.000 0.304 102 H C -0.410 174.829 175.328 -0.148 0.000 1.259 102 H CA 1.034 56.906 56.048 -0.293 0.000 1.153 102 H CB -1.971 27.761 29.762 -0.051 0.000 1.395 102 H HN 0.486 nan 8.280 nan 0.000 0.420 103 Y N -2.766 117.469 120.300 -0.109 0.000 4.177 103 Y HA -0.346 4.204 4.550 -0.001 0.000 0.227 103 Y C 1.644 177.375 175.900 -0.282 0.000 1.154 103 Y CA 1.259 59.213 58.100 -0.243 0.000 1.887 103 Y CB -2.249 36.402 38.460 0.319 0.000 1.594 103 Y HN 0.473 nan 8.280 nan 0.000 0.668 104 Q N 0.150 119.828 119.800 -0.203 0.000 2.089 104 Q HA 0.035 4.374 4.340 -0.001 0.000 0.195 104 Q C 1.109 176.988 176.000 -0.201 0.000 0.963 104 Q CA 1.508 57.250 55.803 -0.103 0.000 0.834 104 Q CB 0.418 29.129 28.738 -0.045 0.000 0.906 104 Q HN 0.603 nan 8.270 nan 0.000 0.452 105 T N -2.074 112.245 114.554 -0.391 0.000 2.900 105 T HA 0.643 4.993 4.350 -0.001 0.000 0.295 105 T C -0.911 173.447 174.700 -0.571 0.000 1.044 105 T CA -0.780 61.133 62.100 -0.311 0.000 0.995 105 T CB 1.336 70.131 68.868 -0.121 0.000 1.072 105 T HN -0.068 nan 8.240 nan 0.000 0.473 106 F N 0.298 120.264 119.950 0.027 0.000 2.576 106 F HA 0.723 5.249 4.527 -0.001 0.000 0.313 106 F C 0.256 176.129 175.800 0.123 0.000 1.078 106 F CA -0.642 57.399 58.000 0.068 0.000 0.921 106 F CB 2.947 41.968 39.000 0.035 0.000 1.232 106 F HN 0.711 nan 8.300 nan 0.000 0.459 107 T N 1.572 116.315 114.554 0.314 0.000 2.921 107 T HA 0.262 4.611 4.350 -0.001 0.000 0.297 107 T C -0.879 173.752 174.700 -0.115 0.000 1.013 107 T CA -1.021 61.143 62.100 0.107 0.000 0.990 107 T CB 1.906 70.752 68.868 -0.037 0.000 1.023 107 T HN 0.491 nan 8.240 nan 0.000 0.447 108 K N 3.176 123.368 120.400 -0.348 0.000 2.368 108 K HA 0.294 4.614 4.320 -0.001 0.000 0.282 108 K C 0.759 177.130 176.600 -0.381 0.000 1.035 108 K CA -0.200 55.593 56.287 -0.825 0.000 0.973 108 K CB 0.239 32.366 32.500 -0.621 0.000 0.957 108 K HN 0.752 nan 8.250 nan 0.000 0.474 109 I N 0.393 120.781 120.570 -0.302 0.000 4.403 109 I HA 0.267 4.437 4.170 -0.001 0.000 0.331 109 I C 0.028 176.099 176.117 -0.077 0.000 1.327 109 I CA -0.593 60.620 61.300 -0.145 0.000 1.175 109 I CB 0.403 38.337 38.000 -0.110 0.000 1.165 109 I HN 0.331 nan 8.210 nan 0.000 0.413 110 R N 0.000 120.452 120.500 -0.080 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 110 R CB 0.000 30.325 30.300 0.041 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535