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 2za4_1_C DATA FIRST_RESID 2 DATA SEQUENCE QVINTFDGVA DYLQTYHKLP DNYITKSEAQ ALGWVASKGN LADVAPGKSI DATA SEQUENCE GGDIFSNREG KLPGKSGRTW READINYTSG FRNSDRILYS SDWLIYATTD DATA SEQUENCE HYQTFTKIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.967 176.000 -0.055 0.000 1.003 2 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 2 Q CB 0.000 28.723 28.738 -0.024 0.000 1.108 3 V N 1.670 121.541 119.914 -0.072 0.000 2.529 3 V HA 0.169 4.288 4.120 -0.001 0.000 0.292 3 V C -0.285 175.757 176.094 -0.086 0.000 1.028 3 V CA 0.287 62.525 62.300 -0.104 0.000 1.074 3 V CB 0.105 31.857 31.823 -0.118 0.000 0.958 3 V HN 0.496 nan 8.190 nan 0.000 0.481 4 I N 5.992 126.501 120.570 -0.102 0.000 2.354 4 I HA 0.407 4.576 4.170 -0.001 0.000 0.286 4 I C 0.437 176.536 176.117 -0.030 0.000 1.007 4 I CA 0.178 61.448 61.300 -0.050 0.000 1.167 4 I CB 1.258 39.226 38.000 -0.053 0.000 1.320 4 I HN 0.754 nan 8.210 nan 0.000 0.458 5 N N 2.803 121.493 118.700 -0.018 0.000 2.286 5 N HA 0.033 4.773 4.740 -0.001 0.000 0.245 5 N C -0.216 175.269 175.510 -0.042 0.000 1.363 5 N CA -0.343 52.707 53.050 -0.000 0.000 0.822 5 N CB 0.116 38.557 38.487 -0.075 0.000 1.345 5 N HN 0.494 nan 8.380 nan 0.000 0.494 6 T N -3.174 111.365 114.554 -0.026 0.000 2.927 6 T HA 0.466 4.815 4.350 -0.001 0.000 0.281 6 T C 0.961 175.652 174.700 -0.014 0.000 0.998 6 T CA -0.554 61.511 62.100 -0.059 0.000 1.019 6 T CB 0.613 69.492 68.868 0.019 0.000 1.061 6 T HN -0.142 nan 8.240 nan 0.000 0.518 7 F N 0.895 120.890 119.950 0.075 0.000 2.069 7 F HA -0.045 4.481 4.527 -0.001 0.000 0.298 7 F C 2.378 178.224 175.800 0.077 0.000 1.113 7 F CA 1.677 59.725 58.000 0.080 0.000 1.214 7 F CB -0.577 38.464 39.000 0.068 0.000 0.978 7 F HN 0.582 nan 8.300 nan 0.000 0.474 8 D N -0.524 120.034 120.400 0.264 0.000 2.183 8 D HA -0.076 4.563 4.640 -0.001 0.000 0.203 8 D C 2.501 178.884 176.300 0.139 0.000 0.969 8 D CA 1.344 55.445 54.000 0.168 0.000 0.842 8 D CB -0.863 40.010 40.800 0.123 0.000 0.957 8 D HN 0.361 nan 8.370 nan 0.000 0.484 9 G N 0.909 109.785 108.800 0.127 0.000 2.404 9 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.215 9 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.215 9 G C 1.849 176.842 174.900 0.156 0.000 1.174 9 G CA 0.552 45.726 45.100 0.122 0.000 0.780 9 G HN 0.224 nan 8.290 nan 0.000 0.537 10 V N 1.432 121.430 119.914 0.141 0.000 2.453 10 V HA -0.028 4.091 4.120 -0.001 0.000 0.247 10 V C 3.268 179.450 176.094 0.148 0.000 1.048 10 V CA 1.728 64.109 62.300 0.135 0.000 1.049 10 V CB -0.614 31.264 31.823 0.091 0.000 0.672 10 V HN 0.465 nan 8.190 nan 0.000 0.457 11 A N 0.271 123.187 122.820 0.161 0.000 1.877 11 A HA -0.293 4.027 4.320 -0.001 0.000 0.216 11 A C 2.095 179.749 177.584 0.117 0.000 1.186 11 A CA 2.167 54.296 52.037 0.154 0.000 0.620 11 A CB -0.672 18.428 19.000 0.167 0.000 0.822 11 A HN 0.548 nan 8.150 nan 0.000 0.443 12 D N -1.892 118.573 120.400 0.110 0.000 2.117 12 D HA -0.186 4.453 4.640 -0.001 0.000 0.197 12 D C 1.727 178.049 176.300 0.037 0.000 0.987 12 D CA 1.410 55.443 54.000 0.055 0.000 0.829 12 D CB -0.351 40.485 40.800 0.060 0.000 0.961 12 D HN 0.488 nan 8.370 nan 0.000 0.460 13 Y N 0.661 120.974 120.300 0.023 0.000 2.181 13 Y HA -0.100 4.450 4.550 -0.001 0.000 0.288 13 Y C 2.206 178.112 175.900 0.009 0.000 1.146 13 Y CA 1.400 59.550 58.100 0.084 0.000 1.164 13 Y CB -0.285 38.254 38.460 0.131 0.000 0.982 13 Y HN -0.002 nan 8.280 nan 0.000 0.515 14 L N -0.293 121.026 121.223 0.160 0.000 2.046 14 L HA -0.285 4.054 4.340 -0.001 0.000 0.208 14 L C 2.497 179.220 176.870 -0.245 0.000 1.077 14 L CA 1.701 56.533 54.840 -0.012 0.000 0.747 14 L CB -0.591 41.474 42.059 0.010 0.000 0.896 14 L HN 0.274 nan 8.230 nan 0.000 0.432 15 Q N -0.992 118.715 119.800 -0.156 0.000 2.119 15 Q HA -0.159 4.180 4.340 -0.001 0.000 0.201 15 Q C 2.128 177.878 176.000 -0.418 0.000 0.972 15 Q CA 1.907 57.578 55.803 -0.220 0.000 0.847 15 Q CB -0.096 28.588 28.738 -0.089 0.000 0.903 15 Q HN 0.509 nan 8.270 nan 0.000 0.433 16 T N -0.528 113.723 114.554 -0.505 0.000 2.809 16 T HA -0.072 4.277 4.350 -0.001 0.000 0.260 16 T C 0.863 174.938 174.700 -1.042 0.000 1.039 16 T CA 1.039 62.654 62.100 -0.808 0.000 1.141 16 T CB -0.086 68.181 68.868 -1.003 0.000 0.869 16 T HN 0.284 nan 8.240 nan 0.000 0.437 17 Y N -0.356 119.603 120.300 -0.568 0.000 2.444 17 Y HA 0.344 4.893 4.550 -0.001 0.000 0.249 17 Y C 0.619 176.318 175.900 -0.335 0.000 1.134 17 Y CA -0.906 56.901 58.100 -0.488 0.000 1.261 17 Y CB -0.487 37.637 38.460 -0.560 0.000 1.143 17 Y HN 0.388 nan 8.280 nan 0.000 0.523 18 H N 0.828 119.605 119.070 -0.488 0.000 2.770 18 H HA -0.201 4.355 4.556 -0.001 0.000 0.309 18 H C -0.214 175.082 175.328 -0.054 0.000 1.206 18 H CA 0.747 56.360 56.048 -0.724 0.000 1.147 18 H CB -1.263 28.197 29.762 -0.502 0.000 1.422 18 H HN 0.459 nan 8.280 nan 0.000 0.420 19 K N -0.992 119.505 120.400 0.161 0.000 2.685 19 K HA 0.460 4.780 4.320 -0.001 0.000 0.290 19 K C -1.225 175.524 176.600 0.250 0.000 1.018 19 K CA -1.064 55.378 56.287 0.258 0.000 0.860 19 K CB 1.341 33.988 32.500 0.246 0.000 1.498 19 K HN 0.000 nan 8.250 nan 0.000 0.390 20 L N 1.250 122.548 121.223 0.124 0.000 2.453 20 L HA 0.374 4.713 4.340 -0.001 0.000 0.261 20 L C -2.013 174.840 176.870 -0.027 0.000 1.179 20 L CA -1.938 52.891 54.840 -0.019 0.000 0.813 20 L CB 0.486 42.449 42.059 -0.160 0.000 1.110 20 L HN 0.526 nan 8.230 nan 0.000 0.466 21 P HA -0.033 nan 4.420 nan 0.000 0.270 21 P C -0.227 176.995 177.300 -0.130 0.000 1.227 21 P CA -0.146 62.565 63.100 -0.648 0.000 0.788 21 P CB 0.427 31.801 31.700 -0.543 0.000 0.926 22 D N 0.385 120.698 120.400 -0.146 0.000 2.350 22 D HA -0.105 4.535 4.640 -0.001 0.000 0.216 22 D C 0.924 177.183 176.300 -0.067 0.000 0.968 22 D CA 1.059 55.027 54.000 -0.054 0.000 0.894 22 D CB -0.640 40.130 40.800 -0.051 0.000 0.909 22 D HN 0.558 nan 8.370 nan 0.000 0.520 23 N N -0.833 117.783 118.700 -0.140 0.000 2.383 23 N HA -0.092 4.648 4.740 -0.001 0.000 0.192 23 N C -0.342 174.956 175.510 -0.353 0.000 1.141 23 N CA 0.042 52.949 53.050 -0.238 0.000 0.851 23 N CB -0.102 38.203 38.487 -0.305 0.000 0.976 23 N HN 0.040 nan 8.380 nan 0.000 0.465 24 Y N 1.169 121.426 120.300 -0.071 0.000 2.387 24 Y HA 0.474 5.023 4.550 -0.001 0.000 0.336 24 Y C 0.341 176.222 175.900 -0.033 0.000 1.067 24 Y CA -1.405 56.665 58.100 -0.050 0.000 1.114 24 Y CB 1.191 39.631 38.460 -0.033 0.000 1.208 24 Y HN 0.016 nan 8.280 nan 0.000 0.458 25 I N -0.361 120.276 120.570 0.113 0.000 2.865 25 I HA 0.529 4.699 4.170 -0.001 0.000 0.302 25 I C -0.162 175.990 176.117 0.058 0.000 1.140 25 I CA -0.981 60.355 61.300 0.060 0.000 1.021 25 I CB 1.232 39.231 38.000 -0.002 0.000 1.233 25 I HN 0.600 nan 8.210 nan 0.000 0.427 26 T N 0.488 115.080 114.554 0.063 0.000 2.766 26 T HA 0.227 4.576 4.350 -0.001 0.000 0.295 26 T C 0.958 175.683 174.700 0.042 0.000 1.024 26 T CA -0.183 61.956 62.100 0.066 0.000 1.018 26 T CB 1.418 70.334 68.868 0.080 0.000 1.002 26 T HN 0.860 nan 8.240 nan 0.000 0.532 27 K N 0.287 120.729 120.400 0.069 0.000 2.057 27 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 27 K C 2.549 179.268 176.600 0.198 0.000 1.049 27 K CA 1.442 57.804 56.287 0.126 0.000 0.931 27 K CB -0.428 32.198 32.500 0.210 0.000 0.714 27 K HN 0.608 nan 8.250 nan 0.000 0.440 28 S N 0.905 116.692 115.700 0.145 0.000 2.382 28 S HA -0.133 4.337 4.470 -0.001 0.000 0.228 28 S C 1.563 176.234 174.600 0.118 0.000 1.027 28 S CA 1.278 59.556 58.200 0.131 0.000 0.991 28 S CB -0.165 63.092 63.200 0.094 0.000 0.823 28 S HN 0.383 nan 8.310 nan 0.000 0.469 29 E N 1.294 121.549 120.200 0.092 0.000 2.077 29 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 29 E C 2.375 179.026 176.600 0.084 0.000 0.989 29 E CA 0.982 57.426 56.400 0.073 0.000 0.800 29 E CB -0.248 29.483 29.700 0.051 0.000 0.746 29 E HN 0.510 nan 8.360 nan 0.000 0.452 30 A N 1.331 124.202 122.820 0.086 0.000 1.902 30 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 30 A C 2.065 179.823 177.584 0.290 0.000 1.181 30 A CA 1.399 53.499 52.037 0.105 0.000 0.623 30 A CB -0.450 18.488 19.000 -0.104 0.000 0.818 30 A HN 0.173 nan 8.150 nan 0.000 0.443 31 Q N -0.726 119.283 119.800 0.347 0.000 2.124 31 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 31 Q C 2.319 178.410 176.000 0.153 0.000 0.977 31 Q CA 1.330 57.296 55.803 0.272 0.000 0.850 31 Q CB -0.379 28.481 28.738 0.203 0.000 0.901 31 Q HN 0.689 nan 8.270 nan 0.000 0.429 32 A N 0.490 123.383 122.820 0.123 0.000 2.067 32 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 32 A C 1.824 179.453 177.584 0.076 0.000 1.158 32 A CA 0.861 52.947 52.037 0.082 0.000 0.661 32 A CB -0.294 18.747 19.000 0.067 0.000 0.801 32 A HN 0.286 nan 8.150 nan 0.000 0.452 33 L N -1.888 119.392 121.223 0.095 0.000 2.558 33 L HA 0.226 4.566 4.340 -0.001 0.000 0.225 33 L C 1.593 178.517 176.870 0.091 0.000 1.128 33 L CA 0.633 55.521 54.840 0.080 0.000 0.868 33 L CB 0.113 42.216 42.059 0.073 0.000 1.006 33 L HN 0.561 nan 8.230 nan 0.000 0.454 34 G N -1.374 107.494 108.800 0.113 0.000 2.175 34 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.182 34 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.182 34 G C -0.244 174.737 174.900 0.135 0.000 1.003 34 G CA -0.494 44.662 45.100 0.094 0.000 0.666 34 G HN 0.229 nan 8.290 nan 0.000 0.506 35 W N 1.675 122.975 121.300 0.000 0.000 2.251 35 W HA 0.521 5.181 4.660 -0.000 0.000 0.327 35 W C -0.276 176.245 176.519 0.004 0.000 1.361 35 W CA -0.333 57.010 57.345 -0.005 0.000 1.234 35 W CB 0.886 30.342 29.460 -0.007 0.000 1.212 35 W HN 0.311 nan 8.180 nan 0.000 0.557 36 V N 9.131 128.694 119.914 -0.585 0.000 2.419 36 V HA 0.312 4.431 4.120 -0.001 0.000 0.287 36 V C 1.041 176.672 176.094 -0.772 0.000 1.017 36 V CA -0.262 61.652 62.300 -0.643 0.000 0.844 36 V CB 0.430 32.097 31.823 -0.259 0.000 1.011 36 V HN 0.885 nan 8.190 nan 0.000 0.429 37 A N 4.197 126.367 122.820 -1.083 0.000 1.896 37 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 37 A C 2.365 179.978 177.584 0.048 0.000 1.206 37 A CA 2.825 54.603 52.037 -0.432 0.000 0.647 37 A CB -0.661 18.161 19.000 -0.296 0.000 0.828 37 A HN 1.229 nan 8.150 nan 0.000 0.455 38 S N -0.415 115.291 115.700 0.010 0.000 2.440 38 S HA -0.150 4.320 4.470 -0.001 0.000 0.238 38 S C 1.585 176.343 174.600 0.263 0.000 1.010 38 S CA 1.554 59.859 58.200 0.175 0.000 0.972 38 S CB -0.326 62.904 63.200 0.051 0.000 0.774 38 S HN 0.667 nan 8.310 nan 0.000 0.501 39 K N 0.696 121.132 120.400 0.059 0.000 2.361 39 K HA 0.232 4.552 4.320 -0.001 0.000 0.196 39 K C 1.238 177.686 176.600 -0.254 0.000 1.039 39 K CA 0.340 56.614 56.287 -0.022 0.000 1.001 39 K CB -0.375 32.095 32.500 -0.050 0.000 0.795 39 K HN 0.501 nan 8.250 nan 0.000 0.495 40 G N 3.614 112.173 108.800 -0.401 0.000 2.305 40 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.287 40 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.287 40 G C 0.098 174.822 174.900 -0.293 0.000 1.036 40 G CA 0.702 45.302 45.100 -0.833 0.000 0.887 40 G HN 0.516 nan 8.290 nan 0.000 0.505 41 N N -0.453 118.243 118.700 -0.006 0.000 2.273 41 N HA 0.202 4.941 4.740 -0.001 0.000 0.231 41 N C 1.645 177.264 175.510 0.182 0.000 1.134 41 N CA 0.115 53.205 53.050 0.066 0.000 0.856 41 N CB 0.234 38.751 38.487 0.051 0.000 1.068 41 N HN 0.388 nan 8.380 nan 0.000 0.510 42 L N 1.234 122.597 121.223 0.233 0.000 2.012 42 L HA -0.019 4.321 4.340 -0.001 0.000 0.210 42 L C 2.242 179.148 176.870 0.059 0.000 1.073 42 L CA 2.015 56.885 54.840 0.049 0.000 0.748 42 L CB -0.948 40.930 42.059 -0.301 0.000 0.891 42 L HN 0.289 nan 8.230 nan 0.000 0.431 43 A N -1.217 121.671 122.820 0.113 0.000 2.067 43 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 43 A C 1.904 179.501 177.584 0.022 0.000 1.158 43 A CA 1.673 53.746 52.037 0.059 0.000 0.661 43 A CB -0.667 18.340 19.000 0.012 0.000 0.801 43 A HN 0.591 nan 8.150 nan 0.000 0.452 44 D N -0.293 120.125 120.400 0.031 0.000 2.162 44 D HA -0.082 4.557 4.640 -0.001 0.000 0.203 44 D C 2.076 178.392 176.300 0.028 0.000 0.967 44 D CA 1.849 55.861 54.000 0.020 0.000 0.840 44 D CB -0.236 40.575 40.800 0.019 0.000 0.972 44 D HN 0.499 nan 8.370 nan 0.000 0.482 45 V N -2.009 117.935 119.914 0.049 0.000 3.354 45 V HA 0.489 4.609 4.120 -0.001 0.000 0.258 45 V C 0.913 177.026 176.094 0.032 0.000 1.159 45 V CA 0.568 62.898 62.300 0.051 0.000 1.125 45 V CB 0.019 31.896 31.823 0.090 0.000 0.774 45 V HN 0.070 nan 8.190 nan 0.000 0.464 46 A N 0.841 123.671 122.820 0.016 0.000 3.370 46 A HA 0.727 5.046 4.320 -0.001 0.000 0.295 46 A C -2.873 174.702 177.584 -0.016 0.000 1.030 46 A CA -1.251 50.781 52.037 -0.008 0.000 0.883 46 A CB 0.078 19.058 19.000 -0.033 0.000 1.191 46 A HN 0.356 nan 8.150 nan 0.000 0.507 47 P HA 0.210 nan 4.420 nan 0.000 0.260 47 P C 1.259 178.534 177.300 -0.043 0.000 1.172 47 P CA 2.363 65.448 63.100 -0.026 0.000 0.760 47 P CB 0.655 32.340 31.700 -0.025 0.000 0.773 48 G N 1.481 110.248 108.800 -0.055 0.000 2.168 48 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.263 48 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.263 48 G C 0.170 175.009 174.900 -0.101 0.000 0.977 48 G CA 0.050 45.101 45.100 -0.081 0.000 0.659 48 G HN 0.472 nan 8.290 nan 0.000 0.533 49 K N 0.326 120.681 120.400 -0.075 0.000 2.123 49 K HA 0.786 5.106 4.320 -0.001 0.000 0.248 49 K C -0.113 176.423 176.600 -0.107 0.000 0.969 49 K CA -0.422 55.792 56.287 -0.123 0.000 0.882 49 K CB 1.770 34.208 32.500 -0.103 0.000 1.080 49 K HN 0.124 nan 8.250 nan 0.000 0.441 50 S N 0.720 116.274 115.700 -0.244 0.000 2.570 50 S HA 0.531 5.001 4.470 -0.001 0.000 0.286 50 S C 0.064 174.569 174.600 -0.159 0.000 1.099 50 S CA -0.787 57.270 58.200 -0.239 0.000 0.913 50 S CB 1.293 64.287 63.200 -0.344 0.000 1.085 50 S HN 0.376 nan 8.310 nan 0.000 0.480 51 I N 2.193 122.645 120.570 -0.197 0.000 2.529 51 I HA 0.547 4.717 4.170 -0.001 0.000 0.284 51 I C 0.856 177.075 176.117 0.170 0.000 1.082 51 I CA 0.384 61.620 61.300 -0.106 0.000 1.406 51 I CB 0.679 38.520 38.000 -0.265 0.000 1.405 51 I HN 0.764 nan 8.210 nan 0.000 0.548 52 G N 2.547 111.461 108.800 0.191 0.000 2.442 52 G HA2 0.481 4.441 3.960 -0.001 0.000 0.296 52 G HA3 0.481 4.441 3.960 -0.001 0.000 0.296 52 G C -0.050 174.929 174.900 0.131 0.000 1.564 52 G CA 0.025 45.222 45.100 0.161 0.000 0.828 52 G HN 0.934 nan 8.290 nan 0.000 0.571 53 G N -0.098 108.793 108.800 0.151 0.000 2.201 53 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.212 53 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.212 53 G C -0.101 174.877 174.900 0.129 0.000 0.994 53 G CA 0.375 45.589 45.100 0.190 0.000 0.644 53 G HN 0.826 nan 8.290 nan 0.000 0.508 54 D N 0.441 120.908 120.400 0.111 0.000 2.304 54 D HA 0.441 5.080 4.640 -0.001 0.000 0.247 54 D C 0.708 177.051 176.300 0.072 0.000 1.089 54 D CA -0.401 53.654 54.000 0.091 0.000 0.910 54 D CB 1.710 42.575 40.800 0.108 0.000 1.199 54 D HN 0.181 nan 8.370 nan 0.000 0.426 55 I N 1.433 122.034 120.570 0.053 0.000 2.752 55 I HA 0.003 4.173 4.170 -0.001 0.000 0.287 55 I C -0.609 175.575 176.117 0.112 0.000 1.188 55 I CA 0.388 61.715 61.300 0.044 0.000 1.427 55 I CB 0.009 38.015 38.000 0.009 0.000 1.365 55 I HN 0.150 nan 8.210 nan 0.000 0.585 56 F N 5.944 125.865 119.950 -0.049 0.000 2.493 56 F HA 0.380 4.906 4.527 -0.001 0.000 0.329 56 F C 0.875 176.634 175.800 -0.069 0.000 1.126 56 F CA -0.218 57.737 58.000 -0.075 0.000 0.937 56 F CB 1.721 40.683 39.000 -0.064 0.000 1.146 56 F HN 0.468 nan 8.300 nan 0.000 0.442 57 S N 3.516 118.794 115.700 -0.703 0.000 2.593 57 S HA -0.045 4.424 4.470 -0.001 0.000 0.217 57 S C 0.526 174.767 174.600 -0.597 0.000 0.966 57 S CA 0.471 58.364 58.200 -0.511 0.000 0.914 57 S CB -0.681 62.296 63.200 -0.372 0.000 0.776 57 S HN 0.767 nan 8.310 nan 0.000 0.523 58 N N 1.705 119.755 118.700 -1.083 0.000 2.714 58 N HA -0.209 4.531 4.740 -0.001 0.000 0.252 58 N C 0.574 175.837 175.510 -0.411 0.000 1.014 58 N CA 0.344 53.012 53.050 -0.637 0.000 0.735 58 N CB -1.072 37.155 38.487 -0.433 0.000 0.924 58 N HN 0.442 nan 8.380 nan 0.000 0.540 59 R N -0.063 120.175 120.500 -0.435 0.000 2.127 59 R HA -0.080 4.260 4.340 -0.001 0.000 0.238 59 R C 0.947 177.152 176.300 -0.158 0.000 1.134 59 R CA 1.376 57.321 56.100 -0.258 0.000 0.975 59 R CB -0.029 30.122 30.300 -0.249 0.000 0.865 59 R HN 0.418 nan 8.270 nan 0.000 0.447 60 E N -0.442 119.685 120.200 -0.122 0.000 2.489 60 E HA 0.046 4.396 4.350 -0.001 0.000 0.193 60 E C 0.950 177.510 176.600 -0.066 0.000 1.057 60 E CA 0.578 56.947 56.400 -0.052 0.000 0.866 60 E CB 0.679 30.396 29.700 0.028 0.000 0.916 60 E HN 0.500 nan 8.360 nan 0.000 0.500 61 G N 2.570 111.293 108.800 -0.128 0.000 2.203 61 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.263 61 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.263 61 G C 1.069 175.876 174.900 -0.154 0.000 1.012 61 G CA 0.767 45.783 45.100 -0.140 0.000 0.749 61 G HN 0.123 nan 8.290 nan 0.000 0.512 62 K N -0.687 119.605 120.400 -0.180 0.000 2.155 62 K HA 0.169 4.488 4.320 -0.001 0.000 0.203 62 K C 1.615 177.972 176.600 -0.406 0.000 1.052 62 K CA 0.538 56.720 56.287 -0.176 0.000 0.948 62 K CB -0.048 32.470 32.500 0.030 0.000 0.728 62 K HN 0.554 nan 8.250 nan 0.000 0.448 63 L N 3.567 124.374 121.223 -0.694 0.000 2.375 63 L HA 0.193 4.533 4.340 -0.001 0.000 0.271 63 L C -2.003 174.603 176.870 -0.440 0.000 1.107 63 L CA -2.062 52.206 54.840 -0.955 0.000 0.806 63 L CB 0.647 41.677 42.059 -1.714 0.000 1.146 63 L HN -0.049 nan 8.230 nan 0.000 0.447 64 P HA 0.086 nan 4.420 nan 0.000 0.271 64 P C -0.332 177.088 177.300 0.200 0.000 1.220 64 P CA -0.114 63.016 63.100 0.050 0.000 0.768 64 P CB 0.985 32.768 31.700 0.138 0.000 0.848 65 G N 2.250 111.117 108.800 0.111 0.000 2.434 65 G HA2 0.609 4.569 3.960 -0.001 0.000 0.330 65 G HA3 0.609 4.569 3.960 -0.001 0.000 0.330 65 G C -1.031 173.904 174.900 0.059 0.000 1.155 65 G CA -0.516 44.656 45.100 0.119 0.000 0.917 65 G HN 0.618 nan 8.290 nan 0.000 0.493 66 K N -0.155 120.257 120.400 0.020 0.000 2.578 66 K HA 0.323 4.642 4.320 -0.001 0.000 0.269 66 K C -0.618 175.957 176.600 -0.041 0.000 0.941 66 K CA -0.625 55.653 56.287 -0.015 0.000 0.847 66 K CB 1.558 34.040 32.500 -0.030 0.000 1.397 66 K HN 0.483 nan 8.250 nan 0.000 0.422 67 S N 0.997 116.675 115.700 -0.037 0.000 2.546 67 S HA 0.261 4.731 4.470 -0.001 0.000 0.290 67 S C 1.048 175.609 174.600 -0.065 0.000 1.262 67 S CA 1.300 59.474 58.200 -0.044 0.000 1.083 67 S CB 0.481 63.662 63.200 -0.033 0.000 0.859 67 S HN 0.936 nan 8.310 nan 0.000 0.495 68 G N 2.959 111.715 108.800 -0.074 0.000 2.199 68 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.254 68 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.254 68 G C 0.139 174.951 174.900 -0.147 0.000 0.982 68 G CA 0.205 45.248 45.100 -0.095 0.000 0.632 68 G HN 0.729 nan 8.290 nan 0.000 0.529 69 R N 1.499 121.898 120.500 -0.169 0.000 2.265 69 R HA 0.551 4.890 4.340 -0.001 0.000 0.314 69 R C 0.317 176.437 176.300 -0.299 0.000 1.053 69 R CA 0.594 56.522 56.100 -0.286 0.000 0.931 69 R CB 0.464 30.578 30.300 -0.309 0.000 1.024 69 R HN 0.347 nan 8.270 nan 0.000 0.457 70 T N 0.493 114.806 114.554 -0.402 0.000 2.924 70 T HA 0.528 4.878 4.350 -0.001 0.000 0.291 70 T C -0.849 173.554 174.700 -0.495 0.000 1.045 70 T CA -0.809 61.110 62.100 -0.301 0.000 1.015 70 T CB 1.143 69.893 68.868 -0.196 0.000 1.103 70 T HN 0.583 nan 8.240 nan 0.000 0.496 71 W N 0.263 121.463 121.300 -0.167 0.000 2.689 71 W HA 0.751 5.411 4.660 0.000 0.000 0.340 71 W C 0.431 176.818 176.519 -0.221 0.000 1.060 71 W CA -0.951 56.282 57.345 -0.185 0.000 1.218 71 W CB 1.961 31.403 29.460 -0.030 0.000 1.410 71 W HN 0.566 nan 8.180 nan 0.000 0.528 72 R N 1.066 121.439 120.500 -0.213 0.000 2.867 72 R HA 0.497 4.837 4.340 -0.001 0.000 0.268 72 R C -0.841 175.258 176.300 -0.335 0.000 1.014 72 R CA -1.149 54.726 56.100 -0.376 0.000 0.946 72 R CB 2.689 32.536 30.300 -0.755 0.000 1.208 72 R HN 0.636 nan 8.270 nan 0.000 0.477 73 E N 0.385 120.546 120.200 -0.064 0.000 2.359 73 E HA 0.830 5.180 4.350 -0.001 0.000 0.266 73 E C -1.605 175.116 176.600 0.202 0.000 0.920 73 E CA -1.227 55.224 56.400 0.084 0.000 0.788 73 E CB 2.279 32.031 29.700 0.087 0.000 1.279 73 E HN 0.565 nan 8.360 nan 0.000 0.438 74 A N 1.618 124.557 122.820 0.197 0.000 2.574 74 A HA 0.455 4.775 4.320 -0.001 0.000 0.297 74 A C -1.667 176.001 177.584 0.141 0.000 1.062 74 A CA -0.951 51.143 52.037 0.095 0.000 0.686 74 A CB 1.492 20.376 19.000 -0.194 0.000 1.285 74 A HN 0.630 nan 8.150 nan 0.000 0.403 75 D N 0.618 121.145 120.400 0.211 0.000 2.389 75 D HA 0.527 5.166 4.640 -0.001 0.000 0.247 75 D C -0.348 176.063 176.300 0.186 0.000 1.128 75 D CA 0.755 54.856 54.000 0.169 0.000 0.884 75 D CB 0.692 41.546 40.800 0.090 0.000 1.194 75 D HN 0.310 nan 8.370 nan 0.000 0.441 76 I N 2.359 122.941 120.570 0.018 0.000 2.693 76 I HA 0.241 4.411 4.170 -0.001 0.000 0.303 76 I C 0.418 176.460 176.117 -0.125 0.000 1.025 76 I CA -0.655 60.554 61.300 -0.151 0.000 1.086 76 I CB 1.206 38.820 38.000 -0.643 0.000 1.268 76 I HN 0.268 nan 8.210 nan 0.000 0.440 77 N N 2.163 120.783 118.700 -0.133 0.000 2.741 77 N HA -0.302 4.438 4.740 -0.001 0.000 0.250 77 N C -0.837 174.661 175.510 -0.020 0.000 1.115 77 N CA 0.763 53.760 53.050 -0.088 0.000 0.724 77 N CB -1.512 36.914 38.487 -0.102 0.000 1.090 77 N HN 0.613 nan 8.380 nan 0.000 0.558 78 Y N 0.503 120.744 120.300 -0.098 0.000 2.342 78 Y HA 0.545 5.094 4.550 -0.001 0.000 0.334 78 Y C 1.649 177.483 175.900 -0.108 0.000 1.067 78 Y CA 0.756 58.804 58.100 -0.087 0.000 1.128 78 Y CB 1.097 39.506 38.460 -0.085 0.000 1.200 78 Y HN 0.149 nan 8.280 nan 0.000 0.464 79 T N -0.965 112.972 114.554 -1.030 0.000 3.254 79 T HA 0.308 4.658 4.350 -0.001 0.000 0.267 79 T C -0.094 174.079 174.700 -0.880 0.000 0.946 79 T CA 0.447 62.121 62.100 -0.709 0.000 0.991 79 T CB -0.330 68.321 68.868 -0.362 0.000 1.205 79 T HN 0.706 nan 8.240 nan 0.000 0.494 80 S N -0.492 114.593 115.700 -1.025 0.000 2.567 80 S HA 0.702 5.171 4.470 -0.001 0.000 0.270 80 S C 0.315 174.766 174.600 -0.248 0.000 1.152 80 S CA -0.034 57.861 58.200 -0.508 0.000 0.835 80 S CB 1.256 64.310 63.200 -0.243 0.000 1.115 80 S HN 1.779 nan 8.310 nan 0.000 0.459 81 G N 0.825 109.616 108.800 -0.014 0.000 2.542 81 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.235 81 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.235 81 G C -0.621 174.360 174.900 0.134 0.000 1.286 81 G CA -0.259 44.844 45.100 0.005 0.000 0.904 81 G HN 1.109 nan 8.290 nan 0.000 0.577 82 F N 1.880 121.962 119.950 0.221 0.000 2.444 82 F HA 0.532 5.060 4.527 0.001 0.000 0.331 82 F C 1.866 177.830 175.800 0.273 0.000 1.167 82 F CA 0.148 58.281 58.000 0.221 0.000 1.262 82 F CB 0.484 39.563 39.000 0.131 0.000 1.196 82 F HN 0.510 nan 8.300 nan 0.000 0.583 83 R N 1.032 121.755 120.500 0.373 0.000 2.726 83 R HA 0.177 4.517 4.340 -0.001 0.000 0.272 83 R C -0.150 176.268 176.300 0.197 0.000 1.097 83 R CA -0.468 55.748 56.100 0.193 0.000 1.198 83 R CB 0.251 30.582 30.300 0.052 0.000 1.114 83 R HN 0.746 nan 8.270 nan 0.000 0.550 84 N N -1.826 116.959 118.700 0.141 0.000 2.879 84 N HA 0.099 4.839 4.740 -0.001 0.000 0.329 84 N C -0.146 175.363 175.510 -0.001 0.000 1.337 84 N CA -0.737 52.356 53.050 0.073 0.000 0.844 84 N CB 0.443 38.983 38.487 0.088 0.000 1.236 84 N HN 0.425 nan 8.380 nan 0.000 0.601 85 S N -2.724 112.966 115.700 -0.017 0.000 2.557 85 S HA 0.205 4.674 4.470 -0.001 0.000 0.223 85 S C -0.714 173.882 174.600 -0.006 0.000 0.969 85 S CA -0.532 57.645 58.200 -0.038 0.000 0.927 85 S CB -0.614 62.561 63.200 -0.042 0.000 0.806 85 S HN 0.462 nan 8.310 nan 0.000 0.489 86 D N 2.767 123.184 120.400 0.028 0.000 2.249 86 D HA 0.450 5.089 4.640 -0.001 0.000 0.246 86 D C 0.003 176.338 176.300 0.059 0.000 1.114 86 D CA -0.096 53.954 54.000 0.082 0.000 0.854 86 D CB 0.889 41.688 40.800 -0.002 0.000 1.132 86 D HN 0.163 nan 8.370 nan 0.000 0.461 87 R N 1.683 122.276 120.500 0.155 0.000 2.651 87 R HA 0.494 4.834 4.340 -0.001 0.000 0.278 87 R C -0.839 175.679 176.300 0.363 0.000 1.010 87 R CA -1.004 55.190 56.100 0.157 0.000 0.896 87 R CB 2.203 32.512 30.300 0.016 0.000 1.211 87 R HN 0.366 nan 8.270 nan 0.000 0.456 88 I N 2.517 123.286 120.570 0.331 0.000 2.412 88 I HA 0.346 4.516 4.170 -0.001 0.000 0.296 88 I C -1.055 175.275 176.117 0.355 0.000 0.987 88 I CA -0.726 60.825 61.300 0.419 0.000 1.180 88 I CB 1.032 39.262 38.000 0.382 0.000 1.340 88 I HN 0.310 nan 8.210 nan 0.000 0.455 89 L N 8.931 130.372 121.223 0.363 0.000 2.333 89 L HA 0.446 4.786 4.340 -0.001 0.000 0.280 89 L C -1.124 176.096 176.870 0.583 0.000 1.004 89 L CA -0.713 54.302 54.840 0.291 0.000 0.820 89 L CB 1.049 43.091 42.059 -0.027 0.000 1.247 89 L HN 0.640 nan 8.230 nan 0.000 0.416 90 Y N 0.457 121.001 120.300 0.407 0.000 2.442 90 Y HA 0.717 5.267 4.550 -0.001 0.000 0.344 90 Y C 0.094 175.983 175.900 -0.018 0.000 0.976 90 Y CA -1.376 56.907 58.100 0.303 0.000 1.040 90 Y CB 1.265 39.877 38.460 0.253 0.000 1.228 90 Y HN 0.568 nan 8.280 nan 0.000 0.451 91 S N 0.575 116.000 115.700 -0.458 0.000 2.713 91 S HA 0.326 4.795 4.470 -0.001 0.000 0.283 91 S C 0.871 174.883 174.600 -0.980 0.000 1.161 91 S CA -0.131 57.399 58.200 -1.117 0.000 0.999 91 S CB 1.158 63.345 63.200 -1.688 0.000 1.039 91 S HN 1.018 nan 8.310 nan 0.000 0.548 92 S N -0.027 115.120 115.700 -0.921 0.000 2.447 92 S HA -0.102 4.368 4.470 -0.001 0.000 0.233 92 S C 0.758 174.736 174.600 -1.036 0.000 1.006 92 S CA 0.870 58.527 58.200 -0.905 0.000 0.957 92 S CB -0.735 62.141 63.200 -0.540 0.000 0.773 92 S HN 0.893 nan 8.310 nan 0.000 0.507 93 D N -0.786 119.135 120.400 -0.798 0.000 2.463 93 D HA 0.055 4.694 4.640 -0.001 0.000 0.224 93 D C -0.453 175.662 176.300 -0.308 0.000 1.174 93 D CA -0.760 52.944 54.000 -0.494 0.000 0.829 93 D CB -1.300 39.352 40.800 -0.248 0.000 0.993 93 D HN 0.585 nan 8.370 nan 0.000 0.497 94 W N 0.324 121.537 121.300 -0.144 0.000 4.706 94 W HA -0.222 4.437 4.660 -0.001 0.000 0.366 94 W C -0.427 176.108 176.519 0.028 0.000 1.382 94 W CA -0.388 56.931 57.345 -0.043 0.000 0.832 94 W CB -2.312 27.121 29.460 -0.045 0.000 2.504 94 W HN 0.075 nan 8.180 nan 0.000 1.403 95 L N 1.153 122.433 121.223 0.094 0.000 2.350 95 L HA 0.594 4.934 4.340 -0.001 0.000 0.275 95 L C 0.822 177.940 176.870 0.413 0.000 1.099 95 L CA -0.671 54.316 54.840 0.245 0.000 0.808 95 L CB 0.618 42.872 42.059 0.325 0.000 1.149 95 L HN -0.043 nan 8.230 nan 0.000 0.442 96 I N 2.206 123.005 120.570 0.382 0.000 2.533 96 I HA 0.370 4.540 4.170 -0.001 0.000 0.290 96 I C -1.185 175.096 176.117 0.274 0.000 1.056 96 I CA -0.554 61.002 61.300 0.426 0.000 1.057 96 I CB 1.910 40.094 38.000 0.307 0.000 1.240 96 I HN 0.339 nan 8.210 nan 0.000 0.423 97 Y N 3.475 123.928 120.300 0.256 0.000 2.570 97 Y HA 0.812 5.362 4.550 -0.001 0.000 0.345 97 Y C 0.059 176.047 175.900 0.147 0.000 1.014 97 Y CA -0.919 57.271 58.100 0.151 0.000 1.063 97 Y CB 2.247 40.747 38.460 0.067 0.000 1.272 97 Y HN 0.558 nan 8.280 nan 0.000 0.477 98 A N 0.885 123.808 122.820 0.172 0.000 2.365 98 A HA 0.746 5.065 4.320 -0.001 0.000 0.318 98 A C -0.881 176.681 177.584 -0.036 0.000 1.091 98 A CA -0.677 51.313 52.037 -0.079 0.000 0.763 98 A CB 1.605 20.092 19.000 -0.856 0.000 1.248 98 A HN 0.592 nan 8.150 nan 0.000 0.442 99 T N -0.066 114.487 114.554 -0.002 0.000 2.886 99 T HA 0.557 4.907 4.350 -0.001 0.000 0.292 99 T C 0.508 175.200 174.700 -0.014 0.000 1.012 99 T CA 0.365 62.366 62.100 -0.166 0.000 0.982 99 T CB 1.148 69.748 68.868 -0.447 0.000 1.018 99 T HN 1.200 nan 8.240 nan 0.000 0.451 100 T N -0.166 114.355 114.554 -0.055 0.000 3.091 100 T HA 0.244 4.593 4.350 -0.001 0.000 0.277 100 T C 0.127 174.814 174.700 -0.022 0.000 0.996 100 T CA -0.059 62.069 62.100 0.047 0.000 0.897 100 T CB -0.066 68.845 68.868 0.071 0.000 1.109 100 T HN 0.625 nan 8.240 nan 0.000 0.534 101 D N 0.161 120.503 120.400 -0.096 0.000 2.804 101 D HA 0.113 4.752 4.640 -0.001 0.000 0.308 101 D C 0.163 176.434 176.300 -0.048 0.000 1.371 101 D CA -0.724 53.236 54.000 -0.068 0.000 0.823 101 D CB -1.356 39.400 40.800 -0.074 0.000 1.126 101 D HN 0.531 nan 8.370 nan 0.000 0.467 102 H N 0.911 119.818 119.070 -0.272 0.000 2.672 102 H HA -0.295 4.260 4.556 -0.001 0.000 0.325 102 H C -0.539 174.603 175.328 -0.310 0.000 1.158 102 H CA 0.845 56.650 56.048 -0.404 0.000 1.134 102 H CB -1.293 28.382 29.762 -0.144 0.000 1.553 102 H HN 0.493 nan 8.280 nan 0.000 0.419 103 Y N -2.996 117.172 120.300 -0.220 0.000 4.907 103 Y HA -0.424 4.125 4.550 -0.002 0.000 0.246 103 Y C 1.816 177.501 175.900 -0.358 0.000 0.968 103 Y CA 1.301 59.211 58.100 -0.317 0.000 1.961 103 Y CB -1.913 36.582 38.460 0.059 0.000 1.487 103 Y HN 0.541 nan 8.280 nan 0.000 0.575 104 Q N 1.071 120.747 119.800 -0.207 0.000 2.049 104 Q HA -0.044 4.295 4.340 -0.001 0.000 0.198 104 Q C 1.043 176.928 176.000 -0.191 0.000 0.971 104 Q CA 1.689 57.426 55.803 -0.111 0.000 0.833 104 Q CB 0.352 29.054 28.738 -0.060 0.000 0.896 104 Q HN 0.569 nan 8.270 nan 0.000 0.434 105 T N -2.763 111.558 114.554 -0.389 0.000 2.906 105 T HA 0.626 4.975 4.350 -0.001 0.000 0.295 105 T C -0.805 173.549 174.700 -0.577 0.000 1.075 105 T CA -0.896 61.033 62.100 -0.285 0.000 1.005 105 T CB 1.285 70.089 68.868 -0.107 0.000 1.136 105 T HN 0.053 nan 8.240 nan 0.000 0.498 106 F N -0.277 119.684 119.950 0.019 0.000 2.603 106 F HA 0.715 5.242 4.527 -0.001 0.000 0.317 106 F C 0.195 176.058 175.800 0.105 0.000 1.066 106 F CA -0.820 57.212 58.000 0.053 0.000 0.941 106 F CB 2.925 41.945 39.000 0.034 0.000 1.291 106 F HN 0.639 nan 8.300 nan 0.000 0.472 107 T N 1.123 115.853 114.554 0.294 0.000 2.879 107 T HA 0.240 4.589 4.350 -0.001 0.000 0.290 107 T C -0.890 173.786 174.700 -0.039 0.000 0.993 107 T CA -0.951 61.218 62.100 0.114 0.000 0.975 107 T CB 1.604 70.453 68.868 -0.032 0.000 0.981 107 T HN 0.490 nan 8.240 nan 0.000 0.439 108 K N 3.526 123.738 120.400 -0.314 0.000 2.383 108 K HA 0.269 4.589 4.320 -0.001 0.000 0.286 108 K C 0.888 177.262 176.600 -0.377 0.000 1.051 108 K CA -0.170 55.588 56.287 -0.882 0.000 0.974 108 K CB 0.173 32.189 32.500 -0.807 0.000 0.968 108 K HN 0.728 nan 8.250 nan 0.000 0.475 109 I N 0.573 120.971 120.570 -0.286 0.000 4.181 109 I HA 0.276 4.445 4.170 -0.001 0.000 0.331 109 I C 0.150 176.231 176.117 -0.060 0.000 1.312 109 I CA -0.587 60.640 61.300 -0.123 0.000 1.146 109 I CB 0.353 38.311 38.000 -0.069 0.000 1.074 109 I HN 0.319 nan 8.210 nan 0.000 0.402 110 R N 0.000 120.461 120.500 -0.066 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.107 56.100 0.011 0.000 0.921 110 R CB 0.000 30.351 30.300 0.085 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535