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 2v8m_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASIPSSASVQ LDSYNYDGST FSGKIYVKNI AYSKKVTVVY ADGSDNWNNN DATA SEQUENCE GNIIAASFSG PISGSNYEYW TFSASVKGIK EFYIKYEVSG KTYYDNNNSA DATA SEQUENCE NYQVST 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.629 177.584 0.076 0.000 1.274 1 A CA 0.000 52.095 52.037 0.096 0.000 0.836 1 A CB 0.000 19.040 19.000 0.066 0.000 0.831 2 S N 0.993 116.746 115.700 0.088 0.000 2.513 2 S HA 0.646 5.118 4.470 0.004 0.000 0.276 2 S C -0.021 174.555 174.600 -0.039 0.000 1.254 2 S CA 0.054 58.268 58.200 0.024 0.000 1.053 2 S CB -0.091 63.132 63.200 0.038 0.000 0.958 2 S HN 0.886 nan 8.310 nan 0.000 0.491 3 I N 1.880 122.303 120.570 -0.245 0.000 3.145 3 I HA 0.732 4.905 4.170 0.004 0.000 0.313 3 I C -2.803 172.874 176.117 -0.732 0.000 1.122 3 I CA -3.035 57.882 61.300 -0.639 0.000 0.987 3 I CB 1.240 38.937 38.000 -0.504 0.000 1.236 3 I HN 0.327 nan 8.210 nan 0.000 0.453 4 P HA 0.241 nan 4.420 nan 0.000 0.272 4 P C 0.294 177.347 177.300 -0.412 0.000 1.223 4 P CA -0.399 62.293 63.100 -0.681 0.000 0.784 4 P CB 1.008 32.294 31.700 -0.690 0.000 0.923 5 S N -0.419 115.186 115.700 -0.159 0.000 2.425 5 S HA -0.045 4.427 4.470 0.004 0.000 0.225 5 S C 1.093 175.735 174.600 0.071 0.000 1.024 5 S CA 1.013 59.192 58.200 -0.036 0.000 0.951 5 S CB -0.408 62.778 63.200 -0.023 0.000 0.796 5 S HN 0.551 nan 8.310 nan 0.000 0.498 6 S N -0.521 115.244 115.700 0.107 0.000 2.631 6 S HA 0.539 5.011 4.470 0.004 0.000 0.248 6 S C 0.283 174.969 174.600 0.144 0.000 0.949 6 S CA -0.047 58.235 58.200 0.136 0.000 1.470 6 S CB -0.611 62.632 63.200 0.072 0.000 1.248 6 S HN 0.680 nan 8.310 nan 0.000 0.662 7 A N 1.713 124.630 122.820 0.162 0.000 2.445 7 A HA 0.699 5.022 4.320 0.004 0.000 0.242 7 A C 1.222 178.910 177.584 0.173 0.000 1.075 7 A CA 0.250 52.376 52.037 0.149 0.000 0.777 7 A CB 0.257 19.338 19.000 0.135 0.000 1.013 7 A HN 0.331 nan 8.150 nan 0.000 0.493 8 S N -0.433 115.302 115.700 0.059 0.000 2.406 8 S HA 0.136 4.608 4.470 0.004 0.000 0.224 8 S C 0.491 175.158 174.600 0.110 0.000 1.030 8 S CA 1.057 59.221 58.200 -0.059 0.000 0.958 8 S CB 0.100 62.986 63.200 -0.522 0.000 0.811 8 S HN 0.983 nan 8.310 nan 0.000 0.489 9 V N 1.615 121.636 119.914 0.179 0.000 2.610 9 V HA 0.604 4.726 4.120 0.004 0.000 0.298 9 V C -1.701 174.531 176.094 0.231 0.000 1.067 9 V CA -0.426 61.966 62.300 0.154 0.000 0.894 9 V CB 1.998 33.900 31.823 0.133 0.000 1.015 9 V HN 0.219 nan 8.190 nan 0.000 0.432 10 Q N 4.533 124.493 119.800 0.266 0.000 2.445 10 Q HA 0.612 4.954 4.340 0.004 0.000 0.281 10 Q C -1.582 174.638 176.000 0.367 0.000 1.101 10 Q CA -0.644 55.350 55.803 0.318 0.000 0.833 10 Q CB 2.094 30.987 28.738 0.258 0.000 1.416 10 Q HN 0.748 nan 8.270 nan 0.000 0.451 11 L N 2.856 124.299 121.223 0.367 0.000 2.265 11 L HA 0.295 4.638 4.340 0.004 0.000 0.288 11 L C 0.183 177.234 176.870 0.302 0.000 1.058 11 L CA 0.642 55.645 54.840 0.272 0.000 0.809 11 L CB 1.116 43.214 42.059 0.065 0.000 1.179 11 L HN 1.027 nan 8.230 nan 0.000 0.429 12 D N 2.958 123.428 120.400 0.117 0.000 2.144 12 D HA -0.047 4.595 4.640 0.004 0.000 0.207 12 D C 0.164 176.481 176.300 0.029 0.000 0.970 12 D CA 1.013 54.961 54.000 -0.086 0.000 0.853 12 D CB 0.845 41.259 40.800 -0.643 0.000 1.007 12 D HN 0.648 nan 8.370 nan 0.000 0.469 13 S N -1.459 114.255 115.700 0.023 0.000 2.615 13 S HA 0.544 5.016 4.470 0.004 0.000 0.269 13 S C -1.298 173.380 174.600 0.129 0.000 1.161 13 S CA -0.921 57.287 58.200 0.014 0.000 0.817 13 S CB 1.793 64.939 63.200 -0.091 0.000 1.131 13 S HN 0.335 nan 8.310 nan 0.000 0.467 14 Y N -0.188 120.127 120.300 0.025 0.000 2.558 14 Y HA 0.804 5.356 4.550 0.003 0.000 0.333 14 Y C -1.417 174.530 175.900 0.078 0.000 1.125 14 Y CA -0.817 57.321 58.100 0.062 0.000 1.039 14 Y CB 1.054 39.744 38.460 0.382 0.000 1.331 14 Y HN 1.052 nan 8.280 nan 0.000 0.456 15 N N 1.813 120.679 118.700 0.277 0.000 2.591 15 N HA 0.414 5.156 4.740 0.004 0.000 0.263 15 N C -2.553 173.226 175.510 0.450 0.000 1.308 15 N CA -0.460 52.733 53.050 0.237 0.000 0.837 15 N CB 2.987 41.473 38.487 -0.002 0.000 1.548 15 N HN 0.933 nan 8.380 nan 0.000 0.493 16 Y N 1.198 121.635 120.300 0.229 0.000 2.436 16 Y HA 0.195 4.747 4.550 0.004 0.000 0.327 16 Y C -0.853 175.111 175.900 0.107 0.000 1.138 16 Y CA -0.574 57.657 58.100 0.219 0.000 1.042 16 Y CB 1.214 39.839 38.460 0.274 0.000 1.302 16 Y HN 0.593 nan 8.280 nan 0.000 0.439 17 D N 2.038 122.160 120.400 -0.463 0.000 2.395 17 D HA 0.321 4.963 4.640 0.004 0.000 0.213 17 D C 1.437 177.447 176.300 -0.483 0.000 1.110 17 D CA 0.577 54.370 54.000 -0.344 0.000 0.835 17 D CB 0.979 41.653 40.800 -0.210 0.000 0.965 17 D HN 0.976 nan 8.370 nan 0.000 0.505 18 G N -0.628 107.515 108.800 -1.095 0.000 2.238 18 G HA2 -0.302 3.661 3.960 0.004 0.000 0.217 18 G HA3 -0.302 3.661 3.960 0.004 0.000 0.217 18 G C 1.038 175.647 174.900 -0.486 0.000 0.996 18 G CA 0.419 45.146 45.100 -0.621 0.000 0.632 18 G HN 0.440 nan 8.290 nan 0.000 0.503 19 S N -1.195 114.187 115.700 -0.529 0.000 2.930 19 S HA 0.403 4.876 4.470 0.004 0.000 0.253 19 S C 0.735 175.268 174.600 -0.112 0.000 1.083 19 S CA 1.664 59.742 58.200 -0.203 0.000 0.836 19 S CB 0.612 63.739 63.200 -0.122 0.000 0.814 19 S HN 0.557 nan 8.310 nan 0.000 0.467 20 T N 1.924 116.371 114.554 -0.179 0.000 2.856 20 T HA 0.580 4.932 4.350 0.004 0.000 0.283 20 T C -1.772 173.041 174.700 0.188 0.000 1.008 20 T CA -0.294 61.813 62.100 0.012 0.000 0.997 20 T CB 1.389 70.236 68.868 -0.036 0.000 0.992 20 T HN 0.221 nan 8.240 nan 0.000 0.454 21 F N 3.910 123.946 119.950 0.144 0.000 2.427 21 F HA 0.651 5.180 4.527 0.003 0.000 0.348 21 F C -0.069 175.746 175.800 0.026 0.000 1.125 21 F CA -0.851 57.277 58.000 0.214 0.000 0.989 21 F CB 0.713 39.807 39.000 0.158 0.000 1.165 21 F HN 0.588 nan 8.300 nan 0.000 0.442 22 S N 3.702 119.051 115.700 -0.585 0.000 2.651 22 S HA 1.046 5.518 4.470 0.004 0.000 0.279 22 S C -0.597 173.169 174.600 -1.389 0.000 1.148 22 S CA -0.333 57.217 58.200 -1.085 0.000 0.837 22 S CB 1.722 64.573 63.200 -0.581 0.000 1.138 22 S HN 1.344 nan 8.310 nan 0.000 0.478 23 G N 0.113 107.761 108.800 -1.920 0.000 2.430 23 G HA2 0.545 4.508 3.960 0.004 0.000 0.300 23 G HA3 0.545 4.508 3.960 0.004 0.000 0.300 23 G C -2.233 172.261 174.900 -0.677 0.000 1.330 23 G CA -0.839 43.615 45.100 -1.077 0.000 0.813 23 G HN 0.781 nan 8.290 nan 0.000 0.487 24 K N -0.635 119.649 120.400 -0.192 0.000 2.385 24 K HA 0.802 5.124 4.320 0.004 0.000 0.248 24 K C -0.995 175.649 176.600 0.073 0.000 0.955 24 K CA -0.779 55.464 56.287 -0.074 0.000 0.816 24 K CB 1.996 34.379 32.500 -0.195 0.000 1.250 24 K HN 0.436 nan 8.250 nan 0.000 0.434 25 I N 2.163 122.807 120.570 0.124 0.000 2.730 25 I HA 0.294 4.466 4.170 0.004 0.000 0.298 25 I C -1.112 175.066 176.117 0.102 0.000 1.089 25 I CA -1.050 60.331 61.300 0.134 0.000 1.041 25 I CB 1.742 39.854 38.000 0.186 0.000 1.235 25 I HN 0.541 nan 8.210 nan 0.000 0.423 26 Y N 3.952 124.344 120.300 0.154 0.000 2.350 26 Y HA 0.476 5.032 4.550 0.010 0.000 0.340 26 Y C -0.123 175.830 175.900 0.088 0.000 1.006 26 Y CA -0.596 57.564 58.100 0.100 0.000 1.166 26 Y CB 1.486 39.956 38.460 0.018 0.000 1.168 26 Y HN 0.141 nan 8.280 nan 0.000 0.502 27 V N 4.810 124.874 119.914 0.250 0.000 2.483 27 V HA 0.239 4.362 4.120 0.004 0.000 0.297 27 V C -0.313 175.793 176.094 0.021 0.000 1.027 27 V CA -1.559 60.699 62.300 -0.070 0.000 0.855 27 V CB 1.619 33.231 31.823 -0.352 0.000 0.995 27 V HN 0.601 nan 8.190 nan 0.000 0.424 28 K N 3.419 123.738 120.400 -0.136 0.000 2.339 28 K HA 0.161 4.484 4.320 0.004 0.000 0.286 28 K C 0.381 176.910 176.600 -0.119 0.000 1.050 28 K CA -0.268 55.806 56.287 -0.354 0.000 0.956 28 K CB 0.327 32.573 32.500 -0.423 0.000 0.990 28 K HN 0.656 nan 8.250 nan 0.000 0.475 29 N N 5.453 124.093 118.700 -0.101 0.000 2.971 29 N HA 0.033 4.776 4.740 0.004 0.000 0.294 29 N C 0.515 176.031 175.510 0.010 0.000 1.210 29 N CA 0.123 53.193 53.050 0.033 0.000 1.157 29 N CB -0.198 38.325 38.487 0.061 0.000 1.450 29 N HN 0.620 nan 8.380 nan 0.000 0.527 30 I N -0.049 120.543 120.570 0.037 0.000 2.500 30 I HA 0.041 4.213 4.170 0.004 0.000 0.252 30 I C 0.952 177.096 176.117 0.045 0.000 1.142 30 I CA 0.417 61.723 61.300 0.010 0.000 1.451 30 I CB 0.021 38.013 38.000 -0.015 0.000 1.093 30 I HN 0.421 nan 8.210 nan 0.000 0.430 31 A N -1.899 120.975 122.820 0.090 0.000 2.581 31 A HA 0.291 4.613 4.320 0.004 0.000 0.290 31 A C -0.214 177.465 177.584 0.158 0.000 1.119 31 A CA -0.611 51.492 52.037 0.110 0.000 0.670 31 A CB 0.122 19.174 19.000 0.086 0.000 1.280 31 A HN 0.109 nan 8.150 nan 0.000 0.425 32 Y N 1.267 121.593 120.300 0.044 0.000 2.070 32 Y HA 0.057 4.609 4.550 0.004 0.000 0.279 32 Y C 1.559 177.502 175.900 0.071 0.000 1.134 32 Y CA 2.498 60.621 58.100 0.038 0.000 1.113 32 Y CB -0.173 38.294 38.460 0.011 0.000 0.981 32 Y HN 0.602 nan 8.280 nan 0.000 0.487 33 S N 1.531 117.234 115.700 0.005 0.000 2.474 33 S HA 0.421 4.893 4.470 0.004 0.000 0.276 33 S C -0.970 173.646 174.600 0.026 0.000 1.227 33 S CA -0.579 57.578 58.200 -0.072 0.000 1.050 33 S CB -0.131 63.122 63.200 0.088 0.000 0.939 33 S HN 0.367 nan 8.310 nan 0.000 0.490 34 K N 3.293 123.729 120.400 0.060 0.000 2.495 34 K HA 0.572 4.895 4.320 0.004 0.000 0.268 34 K C -1.427 175.199 176.600 0.043 0.000 1.008 34 K CA -1.073 55.267 56.287 0.089 0.000 0.882 34 K CB 1.704 34.325 32.500 0.202 0.000 1.443 34 K HN 0.347 nan 8.250 nan 0.000 0.447 35 K N 1.239 121.635 120.400 -0.007 0.000 2.637 35 K HA 0.384 4.706 4.320 0.004 0.000 0.248 35 K C -1.567 174.984 176.600 -0.082 0.000 0.971 35 K CA -0.657 55.613 56.287 -0.028 0.000 0.858 35 K CB 2.139 34.648 32.500 0.014 0.000 1.170 35 K HN 0.224 nan 8.250 nan 0.000 0.443 36 V N 2.726 122.508 119.914 -0.221 0.000 2.409 36 V HA 0.460 4.582 4.120 0.004 0.000 0.291 36 V C -0.029 176.025 176.094 -0.067 0.000 1.020 36 V CA -0.567 61.594 62.300 -0.231 0.000 0.848 36 V CB 1.463 32.920 31.823 -0.610 0.000 0.990 36 V HN 0.930 nan 8.190 nan 0.000 0.430 37 T N 1.506 116.030 114.554 -0.050 0.000 2.887 37 T HA 0.782 5.134 4.350 0.004 0.000 0.292 37 T C -0.827 173.807 174.700 -0.109 0.000 1.087 37 T CA -0.858 61.215 62.100 -0.046 0.000 1.009 37 T CB 2.047 70.907 68.868 -0.013 0.000 1.203 37 T HN 0.215 nan 8.240 nan 0.000 0.518 38 V N 1.733 121.551 119.914 -0.161 0.000 2.357 38 V HA 0.486 4.609 4.120 0.004 0.000 0.284 38 V C -0.319 175.731 176.094 -0.073 0.000 1.018 38 V CA -0.736 61.432 62.300 -0.220 0.000 0.841 38 V CB 1.389 32.864 31.823 -0.580 0.000 0.991 38 V HN 0.844 nan 8.190 nan 0.000 0.437 39 V N 6.674 126.476 119.914 -0.187 0.000 2.394 39 V HA 0.524 4.646 4.120 0.004 0.000 0.282 39 V C -0.524 175.694 176.094 0.206 0.000 1.031 39 V CA -0.535 61.657 62.300 -0.179 0.000 0.881 39 V CB 1.101 32.512 31.823 -0.687 0.000 0.982 39 V HN 0.868 nan 8.190 nan 0.000 0.451 40 Y N 3.159 123.550 120.300 0.151 0.000 2.545 40 Y HA 0.906 5.458 4.550 0.004 0.000 0.348 40 Y C -0.146 175.536 175.900 -0.363 0.000 1.002 40 Y CA -1.260 56.851 58.100 0.019 0.000 1.039 40 Y CB 1.553 39.956 38.460 -0.095 0.000 1.271 40 Y HN 0.690 nan 8.280 nan 0.000 0.467 41 A N 2.965 125.314 122.820 -0.786 0.000 2.316 41 A HA 0.403 4.726 4.320 0.004 0.000 0.284 41 A C -0.341 177.002 177.584 -0.400 0.000 1.115 41 A CA -0.220 51.100 52.037 -1.195 0.000 0.812 41 A CB 0.231 18.358 19.000 -1.454 0.000 1.064 41 A HN 0.907 nan 8.150 nan 0.000 0.489 42 D N 0.845 121.024 120.400 -0.368 0.000 2.529 42 D HA 0.302 4.945 4.640 0.004 0.000 0.273 42 D C 1.268 177.492 176.300 -0.125 0.000 1.197 42 D CA 0.194 54.106 54.000 -0.147 0.000 1.070 42 D CB 0.875 41.600 40.800 -0.125 0.000 1.134 42 D HN 0.437 nan 8.370 nan 0.000 0.590 43 G N -0.482 108.277 108.800 -0.068 0.000 2.503 43 G HA2 -0.257 3.706 3.960 0.004 0.000 0.221 43 G HA3 -0.257 3.706 3.960 0.004 0.000 0.221 43 G C 1.189 176.050 174.900 -0.066 0.000 1.131 43 G CA 1.365 46.428 45.100 -0.062 0.000 0.756 43 G HN 0.566 nan 8.290 nan 0.000 0.572 44 S N -0.506 115.152 115.700 -0.070 0.000 2.583 44 S HA 0.297 4.770 4.470 0.004 0.000 0.239 44 S C 0.383 174.929 174.600 -0.090 0.000 0.966 44 S CA 0.542 58.705 58.200 -0.062 0.000 0.973 44 S CB 0.279 63.454 63.200 -0.040 0.000 0.794 44 S HN 0.334 nan 8.310 nan 0.000 0.463 45 D N 1.609 121.921 120.400 -0.148 0.000 2.746 45 D HA -0.222 4.420 4.640 0.004 0.000 0.236 45 D C -0.429 175.708 176.300 -0.271 0.000 1.129 45 D CA 0.683 54.543 54.000 -0.233 0.000 0.691 45 D CB -1.901 38.819 40.800 -0.133 0.000 1.077 45 D HN 0.775 nan 8.370 nan 0.000 0.432 46 N N -0.185 118.363 118.700 -0.255 0.000 2.425 46 N HA 0.256 4.999 4.740 0.004 0.000 0.268 46 N C 0.649 176.006 175.510 -0.255 0.000 0.991 46 N CA -0.691 52.260 53.050 -0.165 0.000 0.931 46 N CB 0.390 38.828 38.487 -0.083 0.000 1.130 46 N HN 0.203 nan 8.380 nan 0.000 0.493 47 W N 2.438 123.719 121.300 -0.032 0.000 2.937 47 W HA 0.063 4.725 4.660 0.003 0.000 0.245 47 W C 1.073 177.552 176.519 -0.066 0.000 1.306 47 W CA -0.311 57.011 57.345 -0.039 0.000 1.470 47 W CB -0.319 29.145 29.460 0.006 0.000 1.132 47 W HN 0.707 nan 8.180 nan 0.000 0.675 48 N N 1.888 120.647 118.700 0.098 0.000 2.710 48 N HA -0.356 4.387 4.740 0.004 0.000 0.249 48 N C -0.069 175.488 175.510 0.078 0.000 1.059 48 N CA 1.601 54.677 53.050 0.044 0.000 0.720 48 N CB -1.898 36.569 38.487 -0.033 0.000 0.983 48 N HN 0.394 nan 8.380 nan 0.000 0.544 49 N N 0.294 119.072 118.700 0.130 0.000 2.667 49 N HA -0.293 4.450 4.740 0.004 0.000 0.263 49 N C -0.601 174.970 175.510 0.101 0.000 1.038 49 N CA 1.689 54.799 53.050 0.100 0.000 0.749 49 N CB -1.945 36.575 38.487 0.055 0.000 0.892 49 N HN 0.751 nan 8.380 nan 0.000 0.546 50 N N -2.147 116.653 118.700 0.166 0.000 2.681 50 N HA -0.213 4.529 4.740 0.004 0.000 0.250 50 N C 1.009 176.571 175.510 0.087 0.000 1.133 50 N CA 0.850 54.000 53.050 0.167 0.000 0.732 50 N CB -1.101 37.472 38.487 0.143 0.000 1.107 50 N HN 0.754 nan 8.380 nan 0.000 0.559 51 G N -0.486 108.343 108.800 0.048 0.000 2.777 51 G HA2 -0.055 3.907 3.960 0.004 0.000 0.211 51 G HA3 -0.055 3.907 3.960 0.004 0.000 0.211 51 G C 0.406 175.270 174.900 -0.061 0.000 1.149 51 G CA -0.018 45.082 45.100 0.001 0.000 0.785 51 G HN 0.241 nan 8.290 nan 0.000 0.536 52 N N 1.198 119.797 118.700 -0.168 0.000 2.482 52 N HA 0.354 5.097 4.740 0.004 0.000 0.242 52 N C -0.828 174.565 175.510 -0.195 0.000 1.100 52 N CA 0.204 53.013 53.050 -0.401 0.000 0.946 52 N CB 1.265 39.067 38.487 -1.141 0.000 1.227 52 N HN 0.161 nan 8.380 nan 0.000 0.508 53 I N 2.335 122.910 120.570 0.008 0.000 2.509 53 I HA 0.420 4.593 4.170 0.004 0.000 0.293 53 I C -0.394 175.812 176.117 0.148 0.000 1.020 53 I CA -0.788 60.563 61.300 0.086 0.000 1.088 53 I CB 2.084 40.113 38.000 0.048 0.000 1.267 53 I HN 0.069 nan 8.210 nan 0.000 0.430 54 I N 4.686 125.333 120.570 0.128 0.000 2.410 54 I HA 0.428 4.601 4.170 0.004 0.000 0.286 54 I C 0.357 176.510 176.117 0.061 0.000 1.009 54 I CA -0.614 60.753 61.300 0.112 0.000 1.111 54 I CB 1.527 39.595 38.000 0.114 0.000 1.262 54 I HN 0.591 nan 8.210 nan 0.000 0.443 55 A N 5.383 128.260 122.820 0.094 0.000 2.401 55 A HA 0.755 5.078 4.320 0.004 0.000 0.259 55 A C 0.307 177.987 177.584 0.160 0.000 1.103 55 A CA -0.276 51.827 52.037 0.109 0.000 0.789 55 A CB 0.465 19.535 19.000 0.116 0.000 1.035 55 A HN 0.840 nan 8.150 nan 0.000 0.491 56 A N 2.220 125.166 122.820 0.210 0.000 2.306 56 A HA 0.750 5.072 4.320 0.004 0.000 0.330 56 A C 0.299 178.182 177.584 0.499 0.000 1.146 56 A CA -0.404 51.833 52.037 0.333 0.000 0.827 56 A CB 0.739 19.943 19.000 0.339 0.000 1.178 56 A HN 0.947 nan 8.150 nan 0.000 0.490 57 S N -0.021 115.891 115.700 0.353 0.000 2.568 57 S HA 0.553 5.026 4.470 0.004 0.000 0.302 57 S C -0.673 173.758 174.600 -0.283 0.000 1.082 57 S CA -0.420 57.843 58.200 0.103 0.000 1.009 57 S CB 1.127 64.337 63.200 0.017 0.000 1.069 57 S HN 0.641 nan 8.310 nan 0.000 0.500 58 F N 2.367 121.669 119.950 -1.080 0.000 2.506 58 F HA 0.276 4.805 4.527 0.004 0.000 0.371 58 F C 1.326 176.794 175.800 -0.554 0.000 1.078 58 F CA 0.235 57.440 58.000 -1.325 0.000 1.195 58 F CB 0.838 39.085 39.000 -1.256 0.000 1.099 58 F HN 0.604 nan 8.300 nan 0.000 0.548 59 S N 3.460 118.617 115.700 -0.905 0.000 2.460 59 S HA 0.519 4.991 4.470 0.004 0.000 0.226 59 S C 0.450 174.616 174.600 -0.723 0.000 1.057 59 S CA 0.547 58.397 58.200 -0.584 0.000 0.948 59 S CB -0.390 62.599 63.200 -0.352 0.000 0.822 59 S HN 1.118 nan 8.310 nan 0.000 0.512 60 G N 0.860 108.999 108.800 -1.101 0.000 2.338 60 G HA2 0.409 4.371 3.960 0.004 0.000 0.295 60 G HA3 0.409 4.371 3.960 0.004 0.000 0.295 60 G C -3.534 171.091 174.900 -0.459 0.000 1.461 60 G CA -0.825 43.833 45.100 -0.737 0.000 0.817 60 G HN 0.119 nan 8.290 nan 0.000 0.556 61 P HA 0.542 nan 4.420 nan 0.000 0.279 61 P C -0.495 176.836 177.300 0.052 0.000 1.252 61 P CA -0.521 62.628 63.100 0.081 0.000 0.811 61 P CB 1.759 33.571 31.700 0.186 0.000 1.035 62 I N 1.400 121.980 120.570 0.018 0.000 2.330 62 I HA 0.101 4.274 4.170 0.004 0.000 0.286 62 I C 0.853 177.005 176.117 0.060 0.000 1.025 62 I CA -0.529 60.773 61.300 0.004 0.000 1.197 62 I CB 1.035 38.960 38.000 -0.126 0.000 1.358 62 I HN 0.321 nan 8.210 nan 0.000 0.467 63 S N 4.084 119.827 115.700 0.071 0.000 2.533 63 S HA 0.439 4.911 4.470 0.004 0.000 0.282 63 S C 1.107 175.743 174.600 0.060 0.000 1.304 63 S CA 0.187 58.426 58.200 0.065 0.000 1.063 63 S CB 1.263 64.498 63.200 0.059 0.000 0.881 63 S HN 1.104 nan 8.310 nan 0.000 0.493 64 G N 1.338 110.172 108.800 0.057 0.000 2.176 64 G HA2 -0.175 3.787 3.960 0.004 0.000 0.232 64 G HA3 -0.175 3.787 3.960 0.004 0.000 0.232 64 G C 0.117 175.056 174.900 0.065 0.000 0.986 64 G CA 0.205 45.336 45.100 0.052 0.000 0.643 64 G HN 1.865 nan 8.290 nan 0.000 0.522 65 S N -1.522 114.228 115.700 0.083 0.000 2.732 65 S HA 0.651 5.123 4.470 0.004 0.000 0.293 65 S C 0.089 174.752 174.600 0.105 0.000 1.159 65 S CA 0.018 58.294 58.200 0.125 0.000 0.847 65 S CB 1.714 65.029 63.200 0.192 0.000 1.169 65 S HN 0.351 nan 8.310 nan 0.000 0.501 66 N N -0.561 118.194 118.700 0.090 0.000 2.273 66 N HA 0.233 4.975 4.740 0.004 0.000 0.231 66 N C -1.247 174.176 175.510 -0.146 0.000 1.134 66 N CA -0.176 52.852 53.050 -0.037 0.000 0.856 66 N CB 0.220 38.641 38.487 -0.110 0.000 1.068 66 N HN 0.538 nan 8.380 nan 0.000 0.510 67 Y N 0.975 121.284 120.300 0.014 0.000 2.596 67 Y HA 0.379 4.932 4.550 0.005 0.000 0.326 67 Y C 0.269 176.171 175.900 0.004 0.000 1.167 67 Y CA -0.528 57.577 58.100 0.008 0.000 1.246 67 Y CB 1.210 39.655 38.460 -0.026 0.000 1.347 67 Y HN 0.121 nan 8.280 nan 0.000 0.515 68 E N -0.651 119.666 120.200 0.194 0.000 2.416 68 E HA 0.287 4.639 4.350 0.004 0.000 0.280 68 E C -2.271 174.340 176.600 0.019 0.000 1.055 68 E CA -0.977 55.462 56.400 0.065 0.000 0.825 68 E CB 1.152 31.028 29.700 0.292 0.000 1.312 68 E HN 0.460 nan 8.360 nan 0.000 0.452 69 Y N 0.327 120.633 120.300 0.010 0.000 2.341 69 Y HA 0.405 4.957 4.550 0.003 0.000 0.340 69 Y C -0.667 175.164 175.900 -0.114 0.000 0.997 69 Y CA -0.295 57.772 58.100 -0.055 0.000 1.149 69 Y CB 0.798 39.142 38.460 -0.193 0.000 1.171 69 Y HN 0.380 nan 8.280 nan 0.000 0.494 70 W N 1.740 123.060 121.300 0.034 0.000 2.578 70 W HA 0.662 5.324 4.660 0.002 0.000 0.346 70 W C -0.271 176.260 176.519 0.021 0.000 1.075 70 W CA -0.738 56.620 57.345 0.021 0.000 1.233 70 W CB 1.834 31.323 29.460 0.048 0.000 1.358 70 W HN 0.459 nan 8.180 nan 0.000 0.574 71 T N -0.445 114.220 114.554 0.185 0.000 2.901 71 T HA 0.876 5.228 4.350 0.004 0.000 0.293 71 T C -1.164 173.637 174.700 0.168 0.000 1.084 71 T CA -0.827 61.317 62.100 0.074 0.000 1.008 71 T CB 1.920 70.721 68.868 -0.111 0.000 1.170 71 T HN 0.430 nan 8.240 nan 0.000 0.509 72 F N -1.618 118.267 119.950 -0.108 0.000 2.641 72 F HA 0.864 5.393 4.527 0.003 0.000 0.308 72 F C -0.943 174.731 175.800 -0.210 0.000 1.105 72 F CA -0.918 57.003 58.000 -0.132 0.000 0.964 72 F CB 1.647 40.552 39.000 -0.157 0.000 1.294 72 F HN 0.832 nan 8.300 nan 0.000 0.442 73 S N 1.564 117.223 115.700 -0.068 0.000 2.537 73 S HA 0.938 5.410 4.470 0.004 0.000 0.270 73 S C -1.502 173.114 174.600 0.027 0.000 1.142 73 S CA 0.091 58.199 58.200 -0.153 0.000 0.870 73 S CB 1.558 64.665 63.200 -0.155 0.000 1.112 73 S HN 1.933 nan 8.310 nan 0.000 0.466 74 A N 1.749 124.602 122.820 0.055 0.000 2.599 74 A HA 0.726 5.048 4.320 0.004 0.000 0.294 74 A C -0.900 176.767 177.584 0.138 0.000 1.055 74 A CA -0.505 51.605 52.037 0.120 0.000 0.683 74 A CB 1.313 20.425 19.000 0.187 0.000 1.278 74 A HN 0.827 nan 8.150 nan 0.000 0.412 75 S N 0.151 115.918 115.700 0.111 0.000 2.457 75 S HA 0.696 5.168 4.470 0.004 0.000 0.289 75 S C -0.460 174.215 174.600 0.124 0.000 1.163 75 S CA 0.223 58.485 58.200 0.104 0.000 1.078 75 S CB 0.377 63.615 63.200 0.065 0.000 0.987 75 S HN 2.135 nan 8.310 nan 0.000 0.482 76 V N 3.521 123.527 119.914 0.153 0.000 2.891 76 V HA 0.600 4.723 4.120 0.004 0.000 0.304 76 V C 0.040 176.235 176.094 0.168 0.000 1.171 76 V CA -0.766 61.606 62.300 0.121 0.000 0.943 76 V CB 1.739 33.543 31.823 -0.031 0.000 1.037 76 V HN 0.870 nan 8.190 nan 0.000 0.427 77 K N 2.926 123.397 120.400 0.118 0.000 2.334 77 K HA 0.457 4.779 4.320 0.004 0.000 0.195 77 K C 0.681 177.341 176.600 0.101 0.000 1.045 77 K CA 0.866 57.228 56.287 0.124 0.000 1.004 77 K CB 0.575 33.123 32.500 0.079 0.000 0.837 77 K HN 1.127 nan 8.250 nan 0.000 0.510 78 G N 1.679 110.505 108.800 0.045 0.000 2.702 78 G HA2 0.545 4.508 3.960 0.004 0.000 0.295 78 G HA3 0.545 4.508 3.960 0.004 0.000 0.295 78 G C -1.693 173.163 174.900 -0.073 0.000 1.446 78 G CA -0.471 44.623 45.100 -0.010 0.000 0.983 78 G HN 0.213 nan 8.290 nan 0.000 0.520 79 I N 1.952 122.390 120.570 -0.220 0.000 2.685 79 I HA 0.449 4.621 4.170 0.004 0.000 0.289 79 I C -0.451 175.481 176.117 -0.309 0.000 1.292 79 I CA -0.889 60.224 61.300 -0.311 0.000 1.050 79 I CB 2.256 39.818 38.000 -0.730 0.000 1.301 79 I HN 0.410 nan 8.210 nan 0.000 0.425 80 K N 4.937 125.201 120.400 -0.226 0.000 2.350 80 K HA 0.240 4.563 4.320 0.004 0.000 0.196 80 K C -0.194 176.309 176.600 -0.162 0.000 1.084 80 K CA 0.809 56.986 56.287 -0.184 0.000 0.967 80 K CB 0.597 33.002 32.500 -0.157 0.000 0.950 80 K HN 0.817 nan 8.250 nan 0.000 0.512 81 E N -0.958 119.136 120.200 -0.176 0.000 2.429 81 E HA 0.393 4.745 4.350 0.004 0.000 0.280 81 E C -0.992 175.658 176.600 0.084 0.000 1.068 81 E CA -1.029 55.324 56.400 -0.077 0.000 0.837 81 E CB 1.352 31.041 29.700 -0.017 0.000 1.357 81 E HN -0.102 nan 8.360 nan 0.000 0.455 82 F N -0.983 119.066 119.950 0.164 0.000 2.741 82 F HA 0.778 5.307 4.527 0.003 0.000 0.313 82 F C -1.927 174.190 175.800 0.529 0.000 1.153 82 F CA -1.043 57.159 58.000 0.336 0.000 0.931 82 F CB 0.984 40.052 39.000 0.114 0.000 1.335 82 F HN 0.653 nan 8.300 nan 0.000 0.460 83 Y N 0.054 120.741 120.300 0.645 0.000 2.677 83 Y HA 0.880 5.432 4.550 0.003 0.000 0.334 83 Y C -1.812 174.398 175.900 0.516 0.000 1.154 83 Y CA -2.309 56.076 58.100 0.475 0.000 1.070 83 Y CB 1.304 39.906 38.460 0.236 0.000 1.294 83 Y HN 0.682 nan 8.280 nan 0.000 0.475 84 I N 2.020 122.904 120.570 0.525 0.000 2.530 84 I HA 0.468 4.641 4.170 0.004 0.000 0.297 84 I C -0.698 175.634 176.117 0.358 0.000 1.011 84 I CA -1.005 60.474 61.300 0.297 0.000 1.107 84 I CB 2.113 40.286 38.000 0.287 0.000 1.285 84 I HN 0.596 nan 8.210 nan 0.000 0.436 85 K N 6.080 126.579 120.400 0.165 0.000 2.324 85 K HA 0.433 4.755 4.320 0.004 0.000 0.253 85 K C -2.050 174.579 176.600 0.049 0.000 0.932 85 K CA -0.645 55.691 56.287 0.080 0.000 0.799 85 K CB 2.230 34.772 32.500 0.070 0.000 1.154 85 K HN 0.704 nan 8.250 nan 0.000 0.425 86 Y N 2.991 123.194 120.300 -0.163 0.000 2.329 86 Y HA 0.292 4.844 4.550 0.003 0.000 0.328 86 Y C -1.219 174.615 175.900 -0.111 0.000 0.992 86 Y CA -0.682 57.334 58.100 -0.140 0.000 1.151 86 Y CB 1.615 40.026 38.460 -0.082 0.000 1.150 86 Y HN 0.588 nan 8.280 nan 0.000 0.450 87 E N 5.922 126.051 120.200 -0.119 0.000 2.129 87 E HA 0.501 4.853 4.350 0.004 0.000 0.268 87 E C -1.579 174.849 176.600 -0.286 0.000 0.900 87 E CA -0.763 55.497 56.400 -0.234 0.000 0.755 87 E CB 2.713 32.338 29.700 -0.126 0.000 1.117 87 E HN 0.413 nan 8.360 nan 0.000 0.410 88 V N 2.552 122.257 119.914 -0.348 0.000 2.969 88 V HA 0.199 4.322 4.120 0.004 0.000 0.304 88 V C -0.366 175.654 176.094 -0.122 0.000 1.192 88 V CA 0.175 62.332 62.300 -0.239 0.000 0.962 88 V CB 1.972 33.561 31.823 -0.390 0.000 1.045 88 V HN 0.922 nan 8.190 nan 0.000 0.428 89 S N 3.329 118.995 115.700 -0.055 0.000 3.533 89 S HA -0.121 4.352 4.470 0.004 0.000 0.347 89 S C 1.495 176.066 174.600 -0.048 0.000 1.101 89 S CA 1.609 59.794 58.200 -0.026 0.000 1.009 89 S CB -2.037 61.161 63.200 -0.003 0.000 0.916 89 S HN 3.008 nan 8.310 nan 0.000 0.496 90 G N -1.447 107.312 108.800 -0.069 0.000 2.162 90 G HA2 -0.286 3.676 3.960 0.004 0.000 0.260 90 G HA3 -0.286 3.676 3.960 0.004 0.000 0.260 90 G C 0.005 174.828 174.900 -0.128 0.000 0.976 90 G CA 0.830 45.882 45.100 -0.080 0.000 0.655 90 G HN 0.949 nan 8.290 nan 0.000 0.533 91 K N -0.079 120.209 120.400 -0.187 0.000 2.280 91 K HA 0.841 5.163 4.320 0.004 0.000 0.234 91 K C 0.282 176.616 176.600 -0.444 0.000 1.028 91 K CA 0.086 56.180 56.287 -0.321 0.000 0.882 91 K CB 1.530 33.798 32.500 -0.387 0.000 1.194 91 K HN 0.415 nan 8.250 nan 0.000 0.458 92 T N -0.785 113.409 114.554 -0.600 0.000 2.881 92 T HA 0.616 4.968 4.350 0.004 0.000 0.291 92 T C -1.238 173.006 174.700 -0.759 0.000 0.990 92 T CA -0.648 61.088 62.100 -0.607 0.000 0.976 92 T CB 0.022 68.639 68.868 -0.419 0.000 0.970 92 T HN 0.303 nan 8.240 nan 0.000 0.438 93 Y N 2.289 122.353 120.300 -0.393 0.000 2.549 93 Y HA 0.752 5.305 4.550 0.005 0.000 0.339 93 Y C -0.510 175.191 175.900 -0.332 0.000 1.053 93 Y CA -1.141 56.831 58.100 -0.213 0.000 1.105 93 Y CB 1.685 40.124 38.460 -0.036 0.000 1.258 93 Y HN 0.676 nan 8.280 nan 0.000 0.478 94 Y N -0.376 120.095 120.300 0.285 0.000 2.588 94 Y HA 0.363 4.915 4.550 0.003 0.000 0.343 94 Y C -1.176 174.875 175.900 0.251 0.000 1.065 94 Y CA -1.442 56.813 58.100 0.258 0.000 1.038 94 Y CB 2.043 40.606 38.460 0.173 0.000 1.297 94 Y HN 0.494 nan 8.280 nan 0.000 0.467 95 D N 1.049 121.731 120.400 0.471 0.000 2.420 95 D HA 0.188 4.830 4.640 0.004 0.000 0.255 95 D C -0.587 175.935 176.300 0.371 0.000 1.185 95 D CA -0.636 53.596 54.000 0.386 0.000 0.904 95 D CB 0.260 41.306 40.800 0.411 0.000 1.102 95 D HN 0.596 nan 8.370 nan 0.000 0.534 96 N N 2.794 121.595 118.700 0.168 0.000 2.238 96 N HA 0.089 4.831 4.740 0.004 0.000 0.222 96 N C -0.106 175.283 175.510 -0.201 0.000 1.133 96 N CA -0.508 52.532 53.050 -0.017 0.000 0.854 96 N CB -0.213 38.183 38.487 -0.152 0.000 1.041 96 N HN 0.285 nan 8.380 nan 0.000 0.510 97 N N 2.397 120.949 118.700 -0.247 0.000 2.667 97 N HA -0.294 4.448 4.740 0.004 0.000 0.263 97 N C -0.682 174.694 175.510 -0.222 0.000 1.038 97 N CA 0.956 53.757 53.050 -0.416 0.000 0.749 97 N CB -1.827 36.028 38.487 -1.054 0.000 0.892 97 N HN 0.623 nan 8.380 nan 0.000 0.546 98 N N 0.026 118.661 118.700 -0.109 0.000 2.714 98 N HA -0.293 4.450 4.740 0.004 0.000 0.252 98 N C -0.528 174.918 175.510 -0.107 0.000 1.014 98 N CA 1.179 54.182 53.050 -0.078 0.000 0.735 98 N CB -1.073 37.380 38.487 -0.056 0.000 0.924 98 N HN 0.660 nan 8.380 nan 0.000 0.540 99 S N -3.596 112.022 115.700 -0.137 0.000 2.929 99 S HA -0.280 4.192 4.470 0.004 0.000 0.271 99 S C 0.996 175.494 174.600 -0.170 0.000 1.295 99 S CA 1.345 59.444 58.200 -0.169 0.000 1.277 99 S CB -1.425 61.688 63.200 -0.144 0.000 1.557 99 S HN 0.919 nan 8.310 nan 0.000 0.666 100 A N 0.537 123.258 122.820 -0.164 0.000 2.238 100 A HA 0.492 4.814 4.320 0.004 0.000 0.210 100 A C 0.545 178.035 177.584 -0.156 0.000 1.179 100 A CA 0.977 52.932 52.037 -0.137 0.000 0.827 100 A CB -0.246 18.684 19.000 -0.117 0.000 0.856 100 A HN 0.833 nan 8.150 nan 0.000 0.488 101 N N -3.170 115.385 118.700 -0.241 0.000 6.481 101 N HA -0.212 4.530 4.740 0.004 0.000 0.407 101 N C -0.943 174.303 175.510 -0.440 0.000 0.969 101 N CA 1.172 54.074 53.050 -0.246 0.000 1.867 101 N CB -0.753 37.756 38.487 0.037 0.000 0.742 101 N HN 0.347 nan 8.380 nan 0.000 0.489 102 Y N 0.284 120.346 120.300 -0.398 0.000 2.331 102 Y HA 0.357 4.908 4.550 0.002 0.000 0.338 102 Y C 0.422 176.003 175.900 -0.532 0.000 0.992 102 Y CA -0.571 57.172 58.100 -0.595 0.000 1.121 102 Y CB 1.287 39.005 38.460 -1.237 0.000 1.184 102 Y HN 0.205 nan 8.280 nan 0.000 0.469 103 Q N 2.071 121.818 119.800 -0.088 0.000 2.222 103 Q HA 0.577 4.920 4.340 0.004 0.000 0.252 103 Q C -1.108 174.913 176.000 0.035 0.000 0.926 103 Q CA -0.971 54.808 55.803 -0.040 0.000 0.899 103 Q CB 2.335 31.080 28.738 0.012 0.000 1.250 103 Q HN 0.427 nan 8.270 nan 0.000 0.441 104 V N 2.021 121.932 119.914 -0.004 0.000 2.384 104 V HA 0.281 4.403 4.120 0.004 0.000 0.287 104 V C 0.140 176.265 176.094 0.051 0.000 1.020 104 V CA -0.521 61.809 62.300 0.050 0.000 0.850 104 V CB 1.304 33.008 31.823 -0.199 0.000 0.987 104 V HN 0.898 nan 8.190 nan 0.000 0.436 105 S N 3.586 119.379 115.700 0.154 0.000 2.730 105 S HA 0.620 5.093 4.470 0.004 0.000 0.284 105 S C 0.121 174.821 174.600 0.167 0.000 1.153 105 S CA -0.513 57.764 58.200 0.128 0.000 0.995 105 S CB 1.681 64.963 63.200 0.136 0.000 1.058 105 S HN 0.613 nan 8.310 nan 0.000 0.552 106 T N 0.000 114.635 114.554 0.135 0.000 3.816 106 T HA 0.000 4.352 4.350 0.004 0.000 0.228 106 T CA 0.000 62.192 62.100 0.154 0.000 1.349 106 T CB 0.000 68.930 68.868 0.104 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658