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 2vq4_1_A 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 0.000 177.655 177.584 0.118 0.000 1.274 1 A CA 0.000 52.142 52.037 0.175 0.000 0.836 1 A CB 0.000 19.139 19.000 0.231 0.000 0.831 2 S N 0.544 116.290 115.700 0.077 0.000 2.549 2 S HA 0.804 5.281 4.470 0.011 0.000 0.280 2 S C -0.307 174.151 174.600 -0.236 0.000 1.109 2 S CA -0.607 57.569 58.200 -0.039 0.000 0.905 2 S CB 1.405 64.571 63.200 -0.057 0.000 1.081 2 S HN 1.541 nan 8.310 nan 0.000 0.477 3 I N 2.527 122.914 120.570 -0.305 0.000 2.496 3 I HA 0.375 4.552 4.170 0.011 0.000 0.285 3 I C -2.075 173.610 176.117 -0.719 0.000 1.080 3 I CA -1.793 59.115 61.300 -0.653 0.000 1.404 3 I CB -0.094 37.655 38.000 -0.418 0.000 1.403 3 I HN 0.736 nan 8.210 nan 0.000 0.539 4 P HA 0.097 nan 4.420 nan 0.000 0.266 4 P C 0.798 177.802 177.300 -0.493 0.000 1.195 4 P CA 0.063 62.781 63.100 -0.637 0.000 0.768 4 P CB 0.523 31.871 31.700 -0.587 0.000 0.838 5 S N 0.244 115.825 115.700 -0.198 0.000 2.425 5 S HA -0.027 4.450 4.470 0.011 0.000 0.225 5 S C 1.191 175.843 174.600 0.086 0.000 1.024 5 S CA 1.237 59.407 58.200 -0.049 0.000 0.951 5 S CB -0.300 62.881 63.200 -0.033 0.000 0.796 5 S HN 0.392 nan 8.310 nan 0.000 0.498 6 S N 0.571 116.319 115.700 0.081 0.000 2.918 6 S HA 0.563 5.040 4.470 0.011 0.000 0.264 6 S C 0.691 175.358 174.600 0.111 0.000 1.078 6 S CA 0.015 58.274 58.200 0.099 0.000 0.918 6 S CB -0.014 63.213 63.200 0.046 0.000 0.882 6 S HN 0.726 nan 8.310 nan 0.000 0.466 7 A N 2.422 125.305 122.820 0.104 0.000 2.540 7 A HA 0.347 4.673 4.320 0.011 0.000 0.239 7 A C 1.454 179.112 177.584 0.123 0.000 1.061 7 A CA 0.438 52.535 52.037 0.100 0.000 0.758 7 A CB 0.073 19.131 19.000 0.096 0.000 0.991 7 A HN 0.511 nan 8.150 nan 0.000 0.502 8 S N 1.345 117.027 115.700 -0.031 0.000 2.406 8 S HA 0.118 4.595 4.470 0.011 0.000 0.228 8 S C 0.628 175.251 174.600 0.037 0.000 1.020 8 S CA 0.987 59.078 58.200 -0.183 0.000 0.965 8 S CB -0.349 62.373 63.200 -0.797 0.000 0.798 8 S HN 1.590 nan 8.310 nan 0.000 0.488 9 V N 0.578 120.566 119.914 0.122 0.000 2.851 9 V HA 0.717 4.844 4.120 0.011 0.000 0.307 9 V C -2.290 173.930 176.094 0.210 0.000 1.129 9 V CA -0.509 61.869 62.300 0.129 0.000 0.932 9 V CB 2.315 34.196 31.823 0.096 0.000 1.024 9 V HN 0.426 nan 8.190 nan 0.000 0.426 10 Q N 4.106 124.063 119.800 0.263 0.000 2.281 10 Q HA 0.504 4.851 4.340 0.011 0.000 0.263 10 Q C -1.501 174.725 176.000 0.376 0.000 0.989 10 Q CA -0.476 55.512 55.803 0.308 0.000 0.852 10 Q CB 1.848 30.728 28.738 0.236 0.000 1.337 10 Q HN 0.976 nan 8.270 nan 0.000 0.418 11 L N 3.762 125.181 121.223 0.327 0.000 2.578 11 L HA 0.075 4.421 4.340 0.011 0.000 0.279 11 L C 0.636 177.680 176.870 0.291 0.000 1.227 11 L CA 1.358 56.344 54.840 0.244 0.000 0.900 11 L CB 0.573 42.614 42.059 -0.031 0.000 1.144 11 L HN 0.947 nan 8.230 nan 0.000 0.496 12 D N 1.278 121.807 120.400 0.214 0.000 2.290 12 D HA 0.035 4.682 4.640 0.011 0.000 0.224 12 D C -0.201 176.157 176.300 0.096 0.000 0.967 12 D CA 1.080 55.170 54.000 0.150 0.000 0.893 12 D CB 0.630 41.337 40.800 -0.155 0.000 1.037 12 D HN 0.649 nan 8.370 nan 0.000 0.477 13 S N -1.140 114.594 115.700 0.056 0.000 2.567 13 S HA 0.526 5.003 4.470 0.011 0.000 0.270 13 S C -1.136 173.535 174.600 0.118 0.000 1.152 13 S CA -0.982 57.242 58.200 0.039 0.000 0.835 13 S CB 1.547 64.701 63.200 -0.076 0.000 1.115 13 S HN 0.371 nan 8.310 nan 0.000 0.459 14 Y N -0.375 119.943 120.300 0.030 0.000 2.625 14 Y HA 0.857 5.409 4.550 0.002 0.000 0.338 14 Y C -1.611 174.329 175.900 0.067 0.000 1.123 14 Y CA -0.983 57.133 58.100 0.026 0.000 1.046 14 Y CB 0.980 39.599 38.460 0.265 0.000 1.299 14 Y HN 0.793 nan 8.280 nan 0.000 0.464 15 N N 0.585 119.368 118.700 0.138 0.000 2.242 15 N HA 0.410 5.156 4.740 0.011 0.000 0.292 15 N C -2.418 173.362 175.510 0.449 0.000 1.125 15 N CA -0.803 52.311 53.050 0.107 0.000 0.783 15 N CB 2.566 41.036 38.487 -0.028 0.000 1.558 15 N HN 0.773 nan 8.380 nan 0.000 0.472 16 Y N 1.161 121.597 120.300 0.227 0.000 2.329 16 Y HA 0.235 4.792 4.550 0.011 0.000 0.328 16 Y C -0.572 175.370 175.900 0.070 0.000 0.992 16 Y CA -0.770 57.438 58.100 0.180 0.000 1.151 16 Y CB 0.995 39.534 38.460 0.131 0.000 1.150 16 Y HN 0.692 nan 8.280 nan 0.000 0.450 17 D N 2.678 122.848 120.400 -0.383 0.000 2.342 17 D HA 0.246 4.893 4.640 0.011 0.000 0.221 17 D C 1.470 177.457 176.300 -0.522 0.000 1.101 17 D CA 0.589 54.381 54.000 -0.347 0.000 0.837 17 D CB 0.693 41.383 40.800 -0.182 0.000 0.938 17 D HN 0.895 nan 8.370 nan 0.000 0.508 18 G N -0.898 107.223 108.800 -1.131 0.000 2.232 18 G HA2 -0.282 3.685 3.960 0.011 0.000 0.226 18 G HA3 -0.282 3.685 3.960 0.011 0.000 0.226 18 G C 1.150 175.768 174.900 -0.470 0.000 0.996 18 G CA 0.306 44.937 45.100 -0.782 0.000 0.626 18 G HN 0.364 nan 8.290 nan 0.000 0.509 19 S N -1.076 114.398 115.700 -0.376 0.000 2.692 19 S HA 0.321 4.797 4.470 0.011 0.000 0.269 19 S C 0.338 174.980 174.600 0.071 0.000 1.080 19 S CA 0.944 59.109 58.200 -0.058 0.000 1.058 19 S CB 1.143 64.314 63.200 -0.049 0.000 0.982 19 S HN 0.526 nan 8.310 nan 0.000 0.534 20 T N 2.515 117.089 114.554 0.034 0.000 2.824 20 T HA 0.576 4.933 4.350 0.011 0.000 0.282 20 T C -1.731 173.160 174.700 0.318 0.000 0.993 20 T CA -0.274 61.908 62.100 0.135 0.000 0.967 20 T CB 1.442 70.328 68.868 0.029 0.000 0.960 20 T HN 0.146 nan 8.240 nan 0.000 0.441 21 F N 4.298 124.343 119.950 0.159 0.000 2.411 21 F HA 0.684 5.215 4.527 0.006 0.000 0.352 21 F C 0.041 175.850 175.800 0.015 0.000 1.123 21 F CA -1.136 56.946 58.000 0.137 0.000 1.044 21 F CB 0.672 39.628 39.000 -0.073 0.000 1.135 21 F HN 0.589 nan 8.300 nan 0.000 0.461 22 S N 3.797 119.313 115.700 -0.306 0.000 2.618 22 S HA 1.039 5.516 4.470 0.011 0.000 0.277 22 S C -0.593 173.244 174.600 -1.271 0.000 1.138 22 S CA -0.257 57.422 58.200 -0.868 0.000 0.844 22 S CB 1.733 64.660 63.200 -0.454 0.000 1.127 22 S HN 1.380 nan 8.310 nan 0.000 0.474 23 G N 0.168 107.868 108.800 -1.833 0.000 2.340 23 G HA2 0.543 4.510 3.960 0.011 0.000 0.299 23 G HA3 0.543 4.510 3.960 0.011 0.000 0.299 23 G C -2.214 172.257 174.900 -0.715 0.000 1.291 23 G CA -0.789 43.670 45.100 -1.068 0.000 0.841 23 G HN 0.816 nan 8.290 nan 0.000 0.500 24 K N -1.049 119.205 120.400 -0.243 0.000 2.502 24 K HA 0.754 5.080 4.320 0.011 0.000 0.257 24 K C -1.590 175.023 176.600 0.021 0.000 0.938 24 K CA -0.631 55.552 56.287 -0.173 0.000 0.819 24 K CB 2.378 34.605 32.500 -0.454 0.000 1.333 24 K HN 0.569 nan 8.250 nan 0.000 0.434 25 I N 2.789 123.440 120.570 0.136 0.000 2.607 25 I HA 0.312 4.489 4.170 0.011 0.000 0.290 25 I C -1.089 175.218 176.117 0.317 0.000 1.129 25 I CA -1.017 60.426 61.300 0.238 0.000 1.042 25 I CB 1.259 39.409 38.000 0.251 0.000 1.242 25 I HN 0.597 nan 8.210 nan 0.000 0.421 26 Y N 3.093 123.583 120.300 0.317 0.000 2.377 26 Y HA 0.557 5.113 4.550 0.009 0.000 0.330 26 Y C 0.411 176.409 175.900 0.162 0.000 1.108 26 Y CA -0.197 58.033 58.100 0.217 0.000 1.308 26 Y CB 1.171 39.682 38.460 0.085 0.000 1.216 26 Y HN 0.430 nan 8.280 nan 0.000 0.518 27 V N 4.601 124.699 119.914 0.305 0.000 2.525 27 V HA 0.218 4.345 4.120 0.011 0.000 0.299 27 V C -0.336 175.710 176.094 -0.080 0.000 1.034 27 V CA -1.655 60.589 62.300 -0.093 0.000 0.863 27 V CB 1.676 33.196 31.823 -0.506 0.000 0.999 27 V HN 0.618 nan 8.190 nan 0.000 0.423 28 K N 3.273 123.499 120.400 -0.291 0.000 2.368 28 K HA 0.142 4.468 4.320 0.011 0.000 0.282 28 K C 0.328 176.761 176.600 -0.280 0.000 1.035 28 K CA -0.243 55.639 56.287 -0.675 0.000 0.973 28 K CB 0.380 32.487 32.500 -0.655 0.000 0.957 28 K HN 0.680 nan 8.250 nan 0.000 0.474 29 N N 4.590 123.133 118.700 -0.261 0.000 2.895 29 N HA 0.021 4.768 4.740 0.011 0.000 0.277 29 N C 0.494 175.893 175.510 -0.185 0.000 1.185 29 N CA -0.100 52.872 53.050 -0.129 0.000 1.106 29 N CB -0.078 38.384 38.487 -0.042 0.000 1.422 29 N HN 0.389 nan 8.380 nan 0.000 0.521 30 I N 0.181 120.660 120.570 -0.152 0.000 2.400 30 I HA 0.323 4.499 4.170 0.011 0.000 0.248 30 I C 1.239 177.231 176.117 -0.209 0.000 1.109 30 I CA 0.996 62.204 61.300 -0.153 0.000 1.425 30 I CB -1.288 36.646 38.000 -0.111 0.000 1.094 30 I HN 0.705 nan 8.210 nan 0.000 0.425 31 A N -2.459 120.178 122.820 -0.305 0.000 2.467 31 A HA 0.711 5.038 4.320 0.011 0.000 0.301 31 A C -1.429 175.799 177.584 -0.594 0.000 1.126 31 A CA -0.589 51.205 52.037 -0.405 0.000 0.632 31 A CB 0.272 19.182 19.000 -0.151 0.000 1.331 31 A HN 0.147 nan 8.150 nan 0.000 0.482 32 Y N -0.039 120.290 120.300 0.047 0.000 2.612 32 Y HA 0.536 5.094 4.550 0.013 0.000 0.334 32 Y C 1.488 177.429 175.900 0.069 0.000 1.227 32 Y CA 0.163 58.299 58.100 0.060 0.000 1.356 32 Y CB 0.580 39.055 38.460 0.025 0.000 1.534 32 Y HN 0.895 nan 8.280 nan 0.000 0.576 33 S N -0.342 115.516 115.700 0.264 0.000 3.614 33 S HA -0.197 4.280 4.470 0.011 0.000 0.360 33 S C -0.428 174.266 174.600 0.156 0.000 1.023 33 S CA 0.292 58.599 58.200 0.178 0.000 1.114 33 S CB -1.642 61.628 63.200 0.118 0.000 0.907 33 S HN 0.449 nan 8.310 nan 0.000 0.470 34 K N 1.077 121.604 120.400 0.212 0.000 2.295 34 K HA 0.335 4.661 4.320 0.011 0.000 0.270 34 K C 0.225 176.888 176.600 0.105 0.000 1.011 34 K CA 0.100 56.477 56.287 0.151 0.000 0.953 34 K CB 0.515 33.069 32.500 0.090 0.000 0.956 34 K HN 0.213 nan 8.250 nan 0.000 0.477 35 K N 1.694 122.127 120.400 0.055 0.000 2.463 35 K HA 0.345 4.671 4.320 0.011 0.000 0.255 35 K C -1.340 175.252 176.600 -0.014 0.000 0.942 35 K CA -0.677 55.635 56.287 0.042 0.000 0.814 35 K CB 2.010 34.545 32.500 0.058 0.000 1.122 35 K HN 0.181 nan 8.250 nan 0.000 0.425 36 V N 2.183 122.032 119.914 -0.108 0.000 2.407 36 V HA 0.364 4.491 4.120 0.011 0.000 0.291 36 V C -0.324 175.764 176.094 -0.010 0.000 1.018 36 V CA -0.640 61.572 62.300 -0.147 0.000 0.842 36 V CB 1.679 33.230 31.823 -0.453 0.000 0.996 36 V HN 0.807 nan 8.190 nan 0.000 0.426 37 T N 4.295 118.844 114.554 -0.008 0.000 2.876 37 T HA 0.663 5.020 4.350 0.011 0.000 0.289 37 T C -0.954 173.708 174.700 -0.064 0.000 1.014 37 T CA -0.350 61.740 62.100 -0.016 0.000 0.986 37 T CB 1.655 70.533 68.868 0.018 0.000 1.021 37 T HN 0.324 nan 8.240 nan 0.000 0.458 38 V N 5.348 125.159 119.914 -0.173 0.000 2.383 38 V HA 0.531 4.658 4.120 0.011 0.000 0.275 38 V C -0.149 175.919 176.094 -0.043 0.000 1.036 38 V CA -0.575 61.595 62.300 -0.216 0.000 0.889 38 V CB 1.380 32.761 31.823 -0.736 0.000 0.985 38 V HN 0.754 nan 8.190 nan 0.000 0.459 39 V N 6.612 126.479 119.914 -0.077 0.000 2.448 39 V HA 0.572 4.699 4.120 0.011 0.000 0.295 39 V C -0.708 175.455 176.094 0.114 0.000 1.025 39 V CA -0.676 61.547 62.300 -0.129 0.000 0.859 39 V CB 1.300 32.826 31.823 -0.496 0.000 0.988 39 V HN 0.872 nan 8.190 nan 0.000 0.431 40 Y N 2.665 123.008 120.300 0.071 0.000 2.576 40 Y HA 0.935 5.490 4.550 0.008 0.000 0.346 40 Y C -0.143 175.512 175.900 -0.409 0.000 1.018 40 Y CA -1.486 56.571 58.100 -0.072 0.000 1.050 40 Y CB 1.639 40.020 38.460 -0.132 0.000 1.280 40 Y HN 0.675 nan 8.280 nan 0.000 0.474 41 A N 2.412 124.730 122.820 -0.836 0.000 2.301 41 A HA 0.500 4.827 4.320 0.011 0.000 0.312 41 A C -0.365 177.001 177.584 -0.362 0.000 1.182 41 A CA -0.382 51.059 52.037 -0.992 0.000 0.826 41 A CB 0.014 18.061 19.000 -1.589 0.000 1.134 41 A HN 0.884 nan 8.150 nan 0.000 0.501 42 D N 1.603 121.847 120.400 -0.260 0.000 2.325 42 D HA 0.258 4.905 4.640 0.011 0.000 0.262 42 D C 1.376 177.600 176.300 -0.126 0.000 1.263 42 D CA 0.291 54.239 54.000 -0.087 0.000 1.020 42 D CB -0.288 40.479 40.800 -0.056 0.000 1.117 42 D HN 0.386 nan 8.370 nan 0.000 0.545 43 G N -1.559 107.195 108.800 -0.078 0.000 2.470 43 G HA2 -0.189 3.778 3.960 0.011 0.000 0.220 43 G HA3 -0.189 3.778 3.960 0.011 0.000 0.220 43 G C 1.234 176.097 174.900 -0.061 0.000 1.121 43 G CA 1.092 46.152 45.100 -0.067 0.000 0.766 43 G HN 0.563 nan 8.290 nan 0.000 0.553 44 S N -0.707 114.953 115.700 -0.066 0.000 2.575 44 S HA 0.179 4.655 4.470 0.011 0.000 0.215 44 S C 0.749 175.302 174.600 -0.079 0.000 0.966 44 S CA 0.721 58.889 58.200 -0.054 0.000 0.911 44 S CB 0.222 63.402 63.200 -0.034 0.000 0.780 44 S HN 0.262 nan 8.310 nan 0.000 0.514 45 D N 0.878 121.192 120.400 -0.143 0.000 2.907 45 D HA -0.176 4.471 4.640 0.011 0.000 0.226 45 D C -0.590 175.558 176.300 -0.253 0.000 1.141 45 D CA 0.557 54.423 54.000 -0.222 0.000 0.779 45 D CB -1.945 38.788 40.800 -0.113 0.000 1.095 45 D HN 0.582 nan 8.370 nan 0.000 0.430 46 N N -0.080 118.490 118.700 -0.217 0.000 2.419 46 N HA 0.268 5.015 4.740 0.011 0.000 0.264 46 N C 0.463 175.844 175.510 -0.215 0.000 1.031 46 N CA -0.262 52.709 53.050 -0.132 0.000 0.951 46 N CB 0.315 38.766 38.487 -0.060 0.000 1.101 46 N HN 0.253 nan 8.380 nan 0.000 0.488 47 W N 2.516 123.802 121.300 -0.025 0.000 2.678 47 W HA 0.180 4.842 4.660 0.004 0.000 0.256 47 W C 0.833 177.310 176.519 -0.070 0.000 1.280 47 W CA -0.108 57.212 57.345 -0.042 0.000 1.345 47 W CB -0.352 29.114 29.460 0.011 0.000 1.118 47 W HN 0.712 nan 8.180 nan 0.000 0.629 48 N N 1.446 120.225 118.700 0.130 0.000 2.738 48 N HA -0.312 4.435 4.740 0.011 0.000 0.249 48 N C -0.456 175.100 175.510 0.077 0.000 1.047 48 N CA 0.736 53.820 53.050 0.057 0.000 0.707 48 N CB -1.663 36.813 38.487 -0.018 0.000 0.937 48 N HN 0.450 nan 8.380 nan 0.000 0.545 49 N N -0.006 118.760 118.700 0.110 0.000 2.716 49 N HA -0.248 4.499 4.740 0.011 0.000 0.250 49 N C -0.678 174.884 175.510 0.087 0.000 1.033 49 N CA 0.994 54.093 53.050 0.082 0.000 0.727 49 N CB -1.374 37.141 38.487 0.047 0.000 0.950 49 N HN 0.765 nan 8.380 nan 0.000 0.541 50 N N -3.025 115.763 118.700 0.146 0.000 2.725 50 N HA -0.210 4.536 4.740 0.011 0.000 0.249 50 N C 0.813 176.364 175.510 0.068 0.000 1.103 50 N CA 0.363 53.501 53.050 0.147 0.000 0.707 50 N CB -0.926 37.645 38.487 0.139 0.000 1.043 50 N HN 0.650 nan 8.380 nan 0.000 0.553 51 G N -0.677 108.140 108.800 0.028 0.000 3.233 51 G HA2 0.076 4.042 3.960 0.011 0.000 0.234 51 G HA3 0.076 4.042 3.960 0.011 0.000 0.234 51 G C -0.004 174.842 174.900 -0.090 0.000 1.137 51 G CA -0.271 44.820 45.100 -0.015 0.000 0.763 51 G HN 0.356 nan 8.290 nan 0.000 0.549 52 N N 0.734 119.303 118.700 -0.219 0.000 2.558 52 N HA 0.451 5.198 4.740 0.011 0.000 0.233 52 N C -1.171 174.105 175.510 -0.389 0.000 1.038 52 N CA -0.236 52.507 53.050 -0.511 0.000 0.934 52 N CB 1.738 39.502 38.487 -1.206 0.000 1.175 52 N HN -0.072 nan 8.380 nan 0.000 0.512 53 I N 1.736 122.260 120.570 -0.077 0.000 2.545 53 I HA 0.458 4.634 4.170 0.011 0.000 0.292 53 I C -0.242 175.947 176.117 0.121 0.000 1.040 53 I CA -0.830 60.490 61.300 0.034 0.000 1.068 53 I CB 1.505 39.519 38.000 0.022 0.000 1.251 53 I HN 0.204 nan 8.210 nan 0.000 0.424 54 I N 3.181 123.811 120.570 0.100 0.000 2.418 54 I HA 0.762 4.939 4.170 0.011 0.000 0.287 54 I C 0.629 176.754 176.117 0.013 0.000 1.008 54 I CA -1.007 60.332 61.300 0.065 0.000 1.104 54 I CB 1.240 39.253 38.000 0.023 0.000 1.264 54 I HN 0.941 nan 8.210 nan 0.000 0.438 55 A N 4.059 126.920 122.820 0.069 0.000 2.362 55 A HA 0.820 5.147 4.320 0.011 0.000 0.276 55 A C 0.694 178.374 177.584 0.159 0.000 1.153 55 A CA -0.013 52.086 52.037 0.103 0.000 0.813 55 A CB 0.197 19.270 19.000 0.122 0.000 1.081 55 A HN 1.480 nan 8.150 nan 0.000 0.507 56 A N 2.595 125.544 122.820 0.215 0.000 2.287 56 A HA 0.699 5.026 4.320 0.011 0.000 0.273 56 A C 0.680 178.556 177.584 0.487 0.000 1.091 56 A CA 0.241 52.492 52.037 0.357 0.000 0.817 56 A CB 0.194 19.441 19.000 0.412 0.000 1.069 56 A HN 1.859 nan 8.150 nan 0.000 0.492 57 S N -0.302 115.594 115.700 0.326 0.000 2.568 57 S HA 0.620 5.096 4.470 0.011 0.000 0.293 57 S C -0.513 173.753 174.600 -0.557 0.000 1.089 57 S CA -0.582 57.615 58.200 -0.005 0.000 0.945 57 S CB 0.948 64.129 63.200 -0.032 0.000 1.077 57 S HN 1.016 nan 8.310 nan 0.000 0.485 58 F N 2.249 121.327 119.950 -1.454 0.000 2.578 58 F HA 0.364 4.897 4.527 0.011 0.000 0.376 58 F C 1.308 176.701 175.800 -0.677 0.000 1.085 58 F CA 0.502 57.532 58.000 -1.616 0.000 1.260 58 F CB 1.074 39.408 39.000 -1.109 0.000 1.095 58 F HN 0.781 nan 8.300 nan 0.000 0.573 59 S N 3.213 118.238 115.700 -1.126 0.000 2.527 59 S HA 0.578 5.055 4.470 0.011 0.000 0.225 59 S C 0.364 174.333 174.600 -1.053 0.000 1.046 59 S CA 0.492 58.230 58.200 -0.771 0.000 0.929 59 S CB -0.406 62.557 63.200 -0.395 0.000 0.851 59 S HN 1.167 nan 8.310 nan 0.000 0.565 60 G N 0.958 109.054 108.800 -1.173 0.000 2.387 60 G HA2 0.437 4.404 3.960 0.011 0.000 0.294 60 G HA3 0.437 4.404 3.960 0.011 0.000 0.294 60 G C -3.476 171.267 174.900 -0.262 0.000 1.509 60 G CA -0.859 43.804 45.100 -0.729 0.000 0.806 60 G HN 0.164 nan 8.290 nan 0.000 0.546 61 P HA 0.445 nan 4.420 nan 0.000 0.272 61 P C -0.111 177.221 177.300 0.053 0.000 1.223 61 P CA -0.211 62.967 63.100 0.129 0.000 0.784 61 P CB 1.178 32.981 31.700 0.171 0.000 0.923 62 I N 1.060 121.660 120.570 0.050 0.000 2.312 62 I HA 0.132 4.309 4.170 0.011 0.000 0.290 62 I C 1.270 177.415 176.117 0.048 0.000 1.008 62 I CA -0.786 60.519 61.300 0.007 0.000 1.226 62 I CB 0.099 38.055 38.000 -0.072 0.000 1.371 62 I HN 0.520 nan 8.210 nan 0.000 0.468 63 S N 4.593 120.318 115.700 0.043 0.000 2.558 63 S HA 0.341 4.818 4.470 0.011 0.000 0.291 63 S C 1.417 176.044 174.600 0.045 0.000 1.306 63 S CA 0.779 59.007 58.200 0.046 0.000 1.056 63 S CB -0.010 63.213 63.200 0.038 0.000 0.836 63 S HN 2.232 nan 8.310 nan 0.000 0.504 64 G N 2.441 111.269 108.800 0.048 0.000 2.176 64 G HA2 -0.185 3.781 3.960 0.011 0.000 0.252 64 G HA3 -0.185 3.781 3.960 0.011 0.000 0.252 64 G C 0.068 175.000 174.900 0.054 0.000 1.024 64 G CA 0.667 45.793 45.100 0.043 0.000 0.755 64 G HN 1.899 nan 8.290 nan 0.000 0.507 65 S N -2.171 113.577 115.700 0.080 0.000 2.656 65 S HA 0.627 5.104 4.470 0.011 0.000 0.273 65 S C -0.174 174.509 174.600 0.138 0.000 1.168 65 S CA -0.057 58.220 58.200 0.127 0.000 0.817 65 S CB 1.578 64.874 63.200 0.161 0.000 1.146 65 S HN 0.446 nan 8.310 nan 0.000 0.475 66 N N -0.198 118.601 118.700 0.164 0.000 2.327 66 N HA 0.355 5.102 4.740 0.011 0.000 0.231 66 N C -1.593 173.869 175.510 -0.080 0.000 1.130 66 N CA -0.128 52.944 53.050 0.036 0.000 0.845 66 N CB -0.394 38.064 38.487 -0.049 0.000 1.073 66 N HN 0.542 nan 8.380 nan 0.000 0.496 67 Y N 0.136 120.455 120.300 0.032 0.000 2.587 67 Y HA 0.411 4.968 4.550 0.012 0.000 0.337 67 Y C 0.318 176.261 175.900 0.073 0.000 1.065 67 Y CA -1.026 57.101 58.100 0.045 0.000 1.126 67 Y CB 1.271 39.745 38.460 0.022 0.000 1.279 67 Y HN 0.085 nan 8.280 nan 0.000 0.489 68 E N 0.114 120.483 120.200 0.281 0.000 2.369 68 E HA 0.397 4.754 4.350 0.011 0.000 0.270 68 E C -1.995 174.754 176.600 0.248 0.000 0.909 68 E CA -1.000 55.560 56.400 0.267 0.000 0.775 68 E CB 2.221 32.209 29.700 0.480 0.000 1.270 68 E HN 0.613 nan 8.360 nan 0.000 0.445 69 Y N 0.436 120.809 120.300 0.123 0.000 2.323 69 Y HA 0.306 4.860 4.550 0.007 0.000 0.331 69 Y C -0.723 175.219 175.900 0.069 0.000 1.092 69 Y CA -0.834 57.298 58.100 0.053 0.000 1.150 69 Y CB 1.159 39.544 38.460 -0.124 0.000 1.200 69 Y HN 0.457 nan 8.280 nan 0.000 0.472 70 W N 1.779 123.150 121.300 0.118 0.000 2.736 70 W HA 0.510 5.178 4.660 0.013 0.000 0.335 70 W C -0.603 175.933 176.519 0.027 0.000 1.059 70 W CA -0.801 56.579 57.345 0.058 0.000 1.226 70 W CB 1.897 31.409 29.460 0.086 0.000 1.416 70 W HN 0.383 nan 8.180 nan 0.000 0.505 71 T N -0.094 114.546 114.554 0.142 0.000 2.924 71 T HA 0.886 5.243 4.350 0.011 0.000 0.291 71 T C -1.017 173.775 174.700 0.153 0.000 1.045 71 T CA -0.717 61.399 62.100 0.026 0.000 1.015 71 T CB 1.807 70.590 68.868 -0.142 0.000 1.103 71 T HN 0.361 nan 8.240 nan 0.000 0.496 72 F N -1.639 118.246 119.950 -0.107 0.000 2.645 72 F HA 0.879 5.410 4.527 0.007 0.000 0.310 72 F C -0.795 174.893 175.800 -0.186 0.000 1.102 72 F CA -1.056 56.865 58.000 -0.130 0.000 0.952 72 F CB 1.715 40.615 39.000 -0.167 0.000 1.326 72 F HN 0.833 nan 8.300 nan 0.000 0.456 73 S N 1.236 116.930 115.700 -0.009 0.000 2.548 73 S HA 0.844 5.321 4.470 0.011 0.000 0.278 73 S C -1.607 173.015 174.600 0.037 0.000 1.150 73 S CA 0.161 58.306 58.200 -0.091 0.000 0.907 73 S CB 1.111 64.233 63.200 -0.131 0.000 1.108 73 S HN 1.834 nan 8.310 nan 0.000 0.459 74 A N 2.499 125.358 122.820 0.064 0.000 2.606 74 A HA 0.815 5.142 4.320 0.011 0.000 0.293 74 A C -0.656 176.995 177.584 0.112 0.000 1.082 74 A CA -0.672 51.422 52.037 0.095 0.000 0.685 74 A CB 1.611 20.690 19.000 0.132 0.000 1.284 74 A HN 0.782 nan 8.150 nan 0.000 0.408 75 S N 0.152 115.912 115.700 0.099 0.000 2.481 75 S HA 0.476 4.953 4.470 0.011 0.000 0.276 75 S C -0.411 174.266 174.600 0.129 0.000 1.247 75 S CA -0.175 58.088 58.200 0.106 0.000 1.053 75 S CB 0.374 63.620 63.200 0.077 0.000 0.925 75 S HN 0.751 nan 8.310 nan 0.000 0.491 76 V N 5.277 125.286 119.914 0.158 0.000 2.569 76 V HA 0.284 4.411 4.120 0.011 0.000 0.301 76 V C 0.672 176.868 176.094 0.169 0.000 1.044 76 V CA -0.778 61.587 62.300 0.108 0.000 0.874 76 V CB 1.931 33.696 31.823 -0.097 0.000 1.002 76 V HN 0.750 nan 8.190 nan 0.000 0.424 77 K N 2.652 123.125 120.400 0.122 0.000 2.155 77 K HA 0.198 4.524 4.320 0.011 0.000 0.203 77 K C 0.811 177.490 176.600 0.131 0.000 1.052 77 K CA 0.984 57.345 56.287 0.123 0.000 0.948 77 K CB 0.411 32.961 32.500 0.084 0.000 0.728 77 K HN 0.845 nan 8.250 nan 0.000 0.448 78 G N 0.233 109.058 108.800 0.041 0.000 2.702 78 G HA2 0.459 4.426 3.960 0.011 0.000 0.296 78 G HA3 0.459 4.426 3.960 0.011 0.000 0.296 78 G C -1.830 172.944 174.900 -0.210 0.000 1.463 78 G CA -0.437 44.642 45.100 -0.035 0.000 0.890 78 G HN -0.022 nan 8.290 nan 0.000 0.534 79 I N 1.583 121.934 120.570 -0.364 0.000 2.710 79 I HA 0.677 4.853 4.170 0.011 0.000 0.290 79 I C -0.673 175.243 176.117 -0.335 0.000 1.318 79 I CA -0.844 60.183 61.300 -0.455 0.000 1.045 79 I CB 1.844 39.257 38.000 -0.979 0.000 1.307 79 I HN 0.653 nan 8.210 nan 0.000 0.424 80 K N 3.606 123.857 120.400 -0.247 0.000 2.329 80 K HA 0.347 4.674 4.320 0.011 0.000 0.198 80 K C 0.286 176.811 176.600 -0.125 0.000 1.085 80 K CA 0.980 57.168 56.287 -0.166 0.000 0.961 80 K CB 0.462 32.870 32.500 -0.153 0.000 0.971 80 K HN 0.910 nan 8.250 nan 0.000 0.502 81 E N -0.576 119.532 120.200 -0.153 0.000 2.416 81 E HA 0.457 4.814 4.350 0.011 0.000 0.280 81 E C -0.999 175.672 176.600 0.118 0.000 1.055 81 E CA -1.039 55.350 56.400 -0.017 0.000 0.825 81 E CB 1.440 31.157 29.700 0.028 0.000 1.312 81 E HN -0.100 nan 8.360 nan 0.000 0.452 82 F N -1.042 119.002 119.950 0.156 0.000 2.741 82 F HA 0.780 5.326 4.527 0.032 0.000 0.313 82 F C -1.826 174.266 175.800 0.487 0.000 1.153 82 F CA -1.067 57.105 58.000 0.286 0.000 0.931 82 F CB 0.957 40.054 39.000 0.162 0.000 1.335 82 F HN 0.646 nan 8.300 nan 0.000 0.460 83 Y N -0.297 120.356 120.300 0.588 0.000 2.715 83 Y HA 0.891 5.446 4.550 0.009 0.000 0.331 83 Y C -1.776 174.418 175.900 0.489 0.000 1.197 83 Y CA -2.013 56.343 58.100 0.426 0.000 1.079 83 Y CB 1.130 39.745 38.460 0.259 0.000 1.298 83 Y HN 0.631 nan 8.280 nan 0.000 0.477 84 I N 1.195 122.156 120.570 0.651 0.000 2.509 84 I HA 0.546 4.722 4.170 0.011 0.000 0.293 84 I C -0.465 175.902 176.117 0.418 0.000 1.020 84 I CA -1.162 60.379 61.300 0.401 0.000 1.088 84 I CB 1.257 39.447 38.000 0.317 0.000 1.267 84 I HN 0.721 nan 8.210 nan 0.000 0.430 85 K N 3.902 124.430 120.400 0.213 0.000 2.259 85 K HA 0.539 4.866 4.320 0.011 0.000 0.252 85 K C -1.710 174.897 176.600 0.013 0.000 0.936 85 K CA -0.584 55.677 56.287 -0.044 0.000 0.810 85 K CB 1.931 34.401 32.500 -0.050 0.000 1.143 85 K HN 0.845 nan 8.250 nan 0.000 0.427 86 Y N 2.766 122.946 120.300 -0.200 0.000 2.329 86 Y HA 0.298 4.853 4.550 0.008 0.000 0.328 86 Y C -1.325 174.521 175.900 -0.090 0.000 0.992 86 Y CA -0.726 57.300 58.100 -0.123 0.000 1.151 86 Y CB 1.619 40.044 38.460 -0.059 0.000 1.150 86 Y HN 0.628 nan 8.280 nan 0.000 0.450 87 E N 5.251 125.416 120.200 -0.058 0.000 2.171 87 E HA 0.584 4.941 4.350 0.011 0.000 0.271 87 E C -1.615 174.831 176.600 -0.256 0.000 0.916 87 E CA -0.955 55.321 56.400 -0.206 0.000 0.774 87 E CB 3.005 32.646 29.700 -0.099 0.000 1.128 87 E HN 0.385 nan 8.360 nan 0.000 0.403 88 V N 2.759 122.480 119.914 -0.321 0.000 2.852 88 V HA 0.236 4.362 4.120 0.011 0.000 0.300 88 V C -0.511 175.487 176.094 -0.160 0.000 1.205 88 V CA 0.236 62.398 62.300 -0.231 0.000 0.940 88 V CB 1.778 33.386 31.823 -0.359 0.000 1.047 88 V HN 0.943 nan 8.190 nan 0.000 0.429 89 S N 3.888 119.534 115.700 -0.089 0.000 3.581 89 S HA -0.099 4.378 4.470 0.011 0.000 0.354 89 S C 1.627 176.178 174.600 -0.081 0.000 1.059 89 S CA 1.861 60.022 58.200 -0.066 0.000 1.060 89 S CB -1.888 61.276 63.200 -0.059 0.000 0.908 89 S HN 3.050 nan 8.310 nan 0.000 0.475 90 G N -0.455 108.290 108.800 -0.092 0.000 2.184 90 G HA2 -0.328 3.638 3.960 0.011 0.000 0.264 90 G HA3 -0.328 3.638 3.960 0.011 0.000 0.264 90 G C -0.010 174.801 174.900 -0.149 0.000 0.975 90 G CA 0.784 45.825 45.100 -0.098 0.000 0.642 90 G HN 0.966 nan 8.290 nan 0.000 0.536 91 K N 0.546 120.823 120.400 -0.206 0.000 2.098 91 K HA 0.606 4.933 4.320 0.011 0.000 0.261 91 K C -0.397 175.933 176.600 -0.449 0.000 0.987 91 K CA -0.048 56.030 56.287 -0.349 0.000 0.916 91 K CB 1.172 33.436 32.500 -0.394 0.000 1.039 91 K HN 0.089 nan 8.250 nan 0.000 0.455 92 T N 2.051 116.271 114.554 -0.557 0.000 2.840 92 T HA 0.394 4.750 4.350 0.011 0.000 0.287 92 T C -1.235 173.113 174.700 -0.586 0.000 0.991 92 T CA -0.689 61.133 62.100 -0.464 0.000 0.964 92 T CB 0.271 68.997 68.868 -0.237 0.000 0.954 92 T HN 0.314 nan 8.240 nan 0.000 0.438 93 Y N 1.130 121.273 120.300 -0.262 0.000 2.562 93 Y HA 0.696 5.251 4.550 0.008 0.000 0.343 93 Y C -0.709 175.037 175.900 -0.257 0.000 1.025 93 Y CA -1.186 56.848 58.100 -0.110 0.000 1.082 93 Y CB 1.667 40.119 38.460 -0.014 0.000 1.264 93 Y HN 0.562 nan 8.280 nan 0.000 0.478 94 Y N 0.018 120.468 120.300 0.249 0.000 2.512 94 Y HA 0.330 4.884 4.550 0.006 0.000 0.348 94 Y C -0.974 175.047 175.900 0.201 0.000 0.990 94 Y CA -1.370 56.844 58.100 0.190 0.000 1.033 94 Y CB 1.930 40.414 38.460 0.039 0.000 1.259 94 Y HN 0.462 nan 8.280 nan 0.000 0.461 95 D N 1.807 122.444 120.400 0.395 0.000 2.464 95 D HA 0.187 4.834 4.640 0.011 0.000 0.243 95 D C -0.636 175.877 176.300 0.355 0.000 1.104 95 D CA -0.566 53.643 54.000 0.349 0.000 0.883 95 D CB 0.163 41.197 40.800 0.389 0.000 1.050 95 D HN 0.639 nan 8.370 nan 0.000 0.524 96 N N 2.505 121.298 118.700 0.156 0.000 2.338 96 N HA 0.110 4.857 4.740 0.011 0.000 0.251 96 N C -0.013 175.363 175.510 -0.224 0.000 1.199 96 N CA -0.584 52.468 53.050 0.005 0.000 0.879 96 N CB -0.071 38.317 38.487 -0.165 0.000 1.159 96 N HN 0.210 nan 8.380 nan 0.000 0.514 97 N N 1.988 120.503 118.700 -0.309 0.000 2.725 97 N HA -0.272 4.475 4.740 0.011 0.000 0.251 97 N C -1.161 174.219 175.510 -0.218 0.000 1.031 97 N CA 0.960 53.746 53.050 -0.439 0.000 0.720 97 N CB -2.100 35.815 38.487 -0.954 0.000 0.930 97 N HN 0.674 nan 8.380 nan 0.000 0.543 98 N N -0.807 117.821 118.700 -0.120 0.000 2.725 98 N HA -0.265 4.481 4.740 0.011 0.000 0.251 98 N C -0.228 175.214 175.510 -0.114 0.000 1.031 98 N CA 0.613 53.611 53.050 -0.088 0.000 0.720 98 N CB -1.011 37.439 38.487 -0.060 0.000 0.930 98 N HN 0.574 nan 8.380 nan 0.000 0.543 99 S N -3.692 111.919 115.700 -0.148 0.000 2.691 99 S HA -0.326 4.151 4.470 0.011 0.000 0.262 99 S C 1.421 175.943 174.600 -0.130 0.000 1.284 99 S CA 1.120 59.222 58.200 -0.162 0.000 1.372 99 S CB -1.238 61.875 63.200 -0.145 0.000 1.693 99 S HN 0.855 nan 8.310 nan 0.000 0.647 100 A N 0.755 123.496 122.820 -0.131 0.000 2.119 100 A HA 0.376 4.703 4.320 0.011 0.000 0.216 100 A C 0.569 178.095 177.584 -0.096 0.000 1.152 100 A CA 1.283 53.260 52.037 -0.100 0.000 0.708 100 A CB -0.403 18.533 19.000 -0.106 0.000 0.805 100 A HN 0.859 nan 8.150 nan 0.000 0.460 101 N N -3.557 115.047 118.700 -0.159 0.000 6.190 101 N HA -0.201 4.546 4.740 0.011 0.000 0.396 101 N C -1.138 174.158 175.510 -0.357 0.000 1.008 101 N CA 0.991 53.950 53.050 -0.152 0.000 2.116 101 N CB -0.662 37.916 38.487 0.151 0.000 0.691 101 N HN 0.316 nan 8.380 nan 0.000 0.575 102 Y N 0.502 120.609 120.300 -0.320 0.000 2.350 102 Y HA 0.223 4.789 4.550 0.027 0.000 0.340 102 Y C 0.300 176.019 175.900 -0.303 0.000 1.006 102 Y CA -0.287 57.549 58.100 -0.439 0.000 1.166 102 Y CB 0.907 38.736 38.460 -1.052 0.000 1.168 102 Y HN 0.169 nan 8.280 nan 0.000 0.502 103 Q N 2.878 122.717 119.800 0.064 0.000 2.256 103 Q HA 0.364 4.710 4.340 0.011 0.000 0.254 103 Q C -0.771 175.329 176.000 0.166 0.000 0.916 103 Q CA -0.580 55.272 55.803 0.081 0.000 0.932 103 Q CB 2.074 30.860 28.738 0.079 0.000 1.207 103 Q HN 0.437 nan 8.270 nan 0.000 0.426 104 V N 2.274 122.258 119.914 0.117 0.000 2.350 104 V HA 0.199 4.326 4.120 0.011 0.000 0.276 104 V C 0.223 176.394 176.094 0.129 0.000 1.028 104 V CA -0.524 61.880 62.300 0.174 0.000 0.860 104 V CB 1.474 33.304 31.823 0.012 0.000 0.990 104 V HN 0.657 nan 8.190 nan 0.000 0.453 105 S N 3.976 119.779 115.700 0.171 0.000 2.481 105 S HA 0.272 4.749 4.470 0.011 0.000 0.276 105 S C 0.608 175.276 174.600 0.113 0.000 1.247 105 S CA 0.390 58.661 58.200 0.119 0.000 1.053 105 S CB 0.655 63.922 63.200 0.113 0.000 0.925 105 S HN 1.108 nan 8.310 nan 0.000 0.491 106 T N 0.000 114.602 114.554 0.080 0.000 3.816 106 T HA 0.000 4.357 4.350 0.011 0.000 0.228 106 T CA 0.000 62.146 62.100 0.077 0.000 1.349 106 T CB 0.000 68.903 68.868 0.058 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658