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 3gpq_1_B DATA FIRST_RESID 1 DATA SEQUENCE APSYRVKRMD IAKNDEECVV NAANPRGLPG DGVCKAVYKK WPESFKNSAT DATA SEQUENCE PVGTAKTVMC GTYPVIHAVG PNFSNYSESE GDRELAAAYR EVAKEVTRLG DATA SEQUENCE VNSVAIPLLS TGVYSGGKDR LTQSLNHLFT AMDSTDADVV IYCRDKEWEK DATA SEQUENCE KISEAIQMRT 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 0.000 177.560 177.584 -0.041 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 2 P HA 0.444 nan 4.420 nan 0.000 0.268 2 P C 0.163 177.387 177.300 -0.127 0.000 1.204 2 P CA 0.229 63.271 63.100 -0.098 0.000 0.768 2 P CB 1.140 32.766 31.700 -0.124 0.000 0.842 3 S N 1.729 117.347 115.700 -0.135 0.000 2.664 3 S HA 0.590 5.077 4.470 0.030 0.000 0.304 3 S C -0.841 173.625 174.600 -0.223 0.000 1.099 3 S CA -0.720 57.415 58.200 -0.109 0.000 1.003 3 S CB 0.851 64.035 63.200 -0.026 0.000 1.092 3 S HN 0.354 nan 8.310 nan 0.000 0.525 4 Y N 0.141 120.462 120.300 0.035 0.000 2.360 4 Y HA 0.667 5.228 4.550 0.018 0.000 0.337 4 Y C 0.823 176.753 175.900 0.049 0.000 1.039 4 Y CA -0.661 57.485 58.100 0.077 0.000 1.109 4 Y CB 1.709 40.263 38.460 0.158 0.000 1.201 4 Y HN 0.602 nan 8.280 nan 0.000 0.458 5 R N 1.007 121.618 120.500 0.185 0.000 2.836 5 R HA 0.782 5.139 4.340 0.030 0.000 0.269 5 R C -1.848 174.478 176.300 0.044 0.000 1.010 5 R CA -1.251 54.901 56.100 0.088 0.000 0.930 5 R CB 2.693 33.010 30.300 0.028 0.000 1.218 5 R HN 0.439 nan 8.270 nan 0.000 0.473 6 V N 1.146 121.054 119.914 -0.009 0.000 2.656 6 V HA 0.560 4.697 4.120 0.030 0.000 0.307 6 V C -1.440 174.572 176.094 -0.136 0.000 1.051 6 V CA -0.556 61.703 62.300 -0.068 0.000 0.893 6 V CB 1.910 33.730 31.823 -0.005 0.000 0.999 6 V HN 0.612 nan 8.190 nan 0.000 0.426 7 K N 4.775 125.007 120.400 -0.279 0.000 2.427 7 K HA 0.518 4.855 4.320 0.030 0.000 0.252 7 K C -0.945 175.580 176.600 -0.124 0.000 0.931 7 K CA -0.798 55.340 56.287 -0.247 0.000 0.793 7 K CB 2.553 34.792 32.500 -0.436 0.000 1.211 7 K HN 0.654 nan 8.250 nan 0.000 0.426 8 R N 5.162 125.659 120.500 -0.004 0.000 2.522 8 R HA 0.314 4.672 4.340 0.030 0.000 0.290 8 R C -0.631 175.727 176.300 0.098 0.000 1.216 8 R CA 0.042 56.180 56.100 0.063 0.000 1.250 8 R CB 0.025 30.360 30.300 0.058 0.000 1.143 8 R HN 0.721 nan 8.270 nan 0.000 0.553 9 M N -0.607 119.100 119.600 0.178 0.000 3.147 9 M HA 0.309 4.807 4.480 0.030 0.000 0.276 9 M C -1.551 174.893 176.300 0.239 0.000 1.211 9 M CA -1.186 54.225 55.300 0.186 0.000 0.820 9 M CB 0.790 33.501 32.600 0.185 0.000 1.621 9 M HN -0.008 nan 8.290 nan 0.000 0.507 10 D N 1.548 122.035 120.400 0.146 0.000 2.412 10 D HA 0.168 4.826 4.640 0.030 0.000 0.257 10 D C 0.581 176.898 176.300 0.029 0.000 1.217 10 D CA 0.263 54.315 54.000 0.085 0.000 0.897 10 D CB 0.922 41.740 40.800 0.030 0.000 1.132 10 D HN 0.712 nan 8.370 nan 0.000 0.493 11 I N 3.608 124.142 120.570 -0.059 0.000 2.567 11 I HA -0.261 3.927 4.170 0.030 0.000 0.257 11 I C 1.867 177.912 176.117 -0.121 0.000 1.184 11 I CA 0.899 61.963 61.300 -0.393 0.000 1.451 11 I CB 0.172 37.996 38.000 -0.294 0.000 1.089 11 I HN 0.508 nan 8.210 nan 0.000 0.441 12 A N 0.247 123.068 122.820 0.002 0.000 2.070 12 A HA -0.193 4.145 4.320 0.030 0.000 0.220 12 A C 1.971 179.500 177.584 -0.092 0.000 1.159 12 A CA 1.325 53.341 52.037 -0.034 0.000 0.656 12 A CB -0.339 18.559 19.000 -0.169 0.000 0.800 12 A HN 0.450 nan 8.150 nan 0.000 0.453 13 K N 0.407 120.780 120.400 -0.045 0.000 2.498 13 K HA 0.064 4.402 4.320 0.030 0.000 0.207 13 K C -0.104 176.526 176.600 0.051 0.000 1.033 13 K CA -0.031 56.247 56.287 -0.015 0.000 1.138 13 K CB -0.067 32.435 32.500 0.003 0.000 0.860 13 K HN 0.767 nan 8.250 nan 0.000 0.490 14 N N 0.299 119.015 118.700 0.027 0.000 2.416 14 N HA -0.105 4.653 4.740 0.030 0.000 0.246 14 N C -0.000 175.610 175.510 0.167 0.000 1.260 14 N CA 0.096 53.197 53.050 0.085 0.000 0.897 14 N CB 0.608 39.044 38.487 -0.085 0.000 1.110 14 N HN -0.160 nan 8.380 nan 0.000 0.439 15 D N -0.555 119.973 120.400 0.213 0.000 2.670 15 D HA 0.191 4.849 4.640 0.030 0.000 0.255 15 D C -0.835 175.573 176.300 0.180 0.000 1.286 15 D CA -0.288 53.814 54.000 0.170 0.000 0.830 15 D CB -0.009 40.871 40.800 0.133 0.000 1.065 15 D HN 0.546 nan 8.370 nan 0.000 0.486 16 E N -0.409 119.920 120.200 0.215 0.000 2.267 16 E HA 0.296 4.664 4.350 0.030 0.000 0.258 16 E C 1.004 177.720 176.600 0.192 0.000 1.074 16 E CA -0.397 56.108 56.400 0.174 0.000 0.915 16 E CB 0.730 30.526 29.700 0.160 0.000 1.186 16 E HN 0.005 nan 8.360 nan 0.000 0.439 17 E N -0.552 119.695 120.200 0.078 0.000 2.427 17 E HA 0.031 4.398 4.350 0.030 0.000 0.196 17 E C 0.059 176.483 176.600 -0.293 0.000 1.028 17 E CA 0.405 56.806 56.400 0.002 0.000 0.864 17 E CB -0.097 29.584 29.700 -0.032 0.000 0.813 17 E HN 0.500 nan 8.360 nan 0.000 0.514 18 C N -3.542 115.551 119.300 -0.345 0.000 3.306 18 C HA 0.725 5.203 4.460 0.030 0.000 0.335 18 C C -0.856 173.912 174.990 -0.370 0.000 1.382 18 C CA -1.154 57.425 59.018 -0.731 0.000 1.254 18 C CB 1.177 28.600 27.740 -0.529 0.000 1.555 18 C HN -0.053 nan 8.230 nan 0.000 0.463 19 V N 0.973 120.620 119.914 -0.445 0.000 2.876 19 V HA 0.795 4.933 4.120 0.030 0.000 0.312 19 V C -0.833 175.097 176.094 -0.273 0.000 1.085 19 V CA -0.384 61.759 62.300 -0.261 0.000 0.945 19 V CB 2.197 33.834 31.823 -0.308 0.000 1.017 19 V HN 1.012 nan 8.190 nan 0.000 0.428 20 V N 5.488 125.311 119.914 -0.152 0.000 2.370 20 V HA 0.420 4.558 4.120 0.030 0.000 0.279 20 V C 0.121 176.144 176.094 -0.118 0.000 1.029 20 V CA -0.595 61.623 62.300 -0.137 0.000 0.870 20 V CB 1.436 33.235 31.823 -0.040 0.000 0.984 20 V HN 0.913 nan 8.190 nan 0.000 0.451 21 N N 3.762 122.352 118.700 -0.183 0.000 2.499 21 N HA 0.388 5.146 4.740 0.030 0.000 0.281 21 N C 0.124 175.616 175.510 -0.030 0.000 1.098 21 N CA -0.259 52.741 53.050 -0.084 0.000 0.979 21 N CB 1.621 40.024 38.487 -0.139 0.000 1.121 21 N HN 0.809 nan 8.380 nan 0.000 0.466 22 A N 2.746 125.569 122.820 0.005 0.000 2.906 22 A HA 0.549 4.887 4.320 0.030 0.000 0.289 22 A C 0.425 178.000 177.584 -0.015 0.000 1.675 22 A CA -0.372 51.651 52.037 -0.022 0.000 1.372 22 A CB -1.186 17.790 19.000 -0.041 0.000 1.091 22 A HN 0.775 nan 8.150 nan 0.000 0.579 23 A N 2.667 125.508 122.820 0.035 0.000 2.242 23 A HA 0.652 4.990 4.320 0.030 0.000 0.304 23 A C 0.344 177.985 177.584 0.096 0.000 1.100 23 A CA -0.364 51.731 52.037 0.096 0.000 0.860 23 A CB 0.291 19.375 19.000 0.140 0.000 1.168 23 A HN 0.943 nan 8.150 nan 0.000 0.503 24 N N -1.079 117.697 118.700 0.127 0.000 2.432 24 N HA 0.572 5.330 4.740 0.030 0.000 0.292 24 N C -2.593 172.985 175.510 0.113 0.000 1.193 24 N CA -1.795 51.364 53.050 0.182 0.000 0.878 24 N CB 0.905 39.509 38.487 0.195 0.000 1.252 24 N HN 0.156 nan 8.380 nan 0.000 0.520 25 P HA -0.019 nan 4.420 nan 0.000 0.242 25 P C 0.032 177.351 177.300 0.031 0.000 1.197 25 P CA 0.756 63.887 63.100 0.052 0.000 0.765 25 P CB 0.170 31.898 31.700 0.047 0.000 0.936 26 R N -1.300 119.225 120.500 0.042 0.000 2.362 26 R HA 0.288 4.646 4.340 0.030 0.000 0.227 26 R C 1.329 177.645 176.300 0.025 0.000 0.905 26 R CA 0.557 56.673 56.100 0.027 0.000 1.067 26 R CB -0.818 29.499 30.300 0.029 0.000 1.078 26 R HN 0.123 nan 8.270 nan 0.000 0.516 27 G N 2.182 110.996 108.800 0.024 0.000 2.225 27 G HA2 -0.280 3.698 3.960 0.030 0.000 0.267 27 G HA3 -0.280 3.698 3.960 0.030 0.000 0.267 27 G C 0.004 174.997 174.900 0.155 0.000 1.024 27 G CA 0.370 45.481 45.100 0.019 0.000 0.784 27 G HN 0.225 nan 8.290 nan 0.000 0.507 28 L N -0.469 120.832 121.223 0.130 0.000 2.352 28 L HA 0.526 4.884 4.340 0.030 0.000 0.269 28 L C -1.793 175.075 176.870 -0.003 0.000 1.034 28 L CA -2.596 52.272 54.840 0.046 0.000 0.806 28 L CB 1.292 43.338 42.059 -0.021 0.000 1.244 28 L HN -0.153 nan 8.230 nan 0.000 0.447 29 P HA 0.184 nan 4.420 nan 0.000 0.269 29 P C -0.389 176.789 177.300 -0.203 0.000 1.209 29 P CA 0.043 62.829 63.100 -0.524 0.000 0.776 29 P CB 0.879 31.971 31.700 -1.013 0.000 0.876 30 G N 0.836 109.574 108.800 -0.102 0.000 2.846 30 G HA2 0.398 4.376 3.960 0.030 0.000 0.299 30 G HA3 0.398 4.376 3.960 0.030 0.000 0.299 30 G C -1.467 173.413 174.900 -0.033 0.000 1.242 30 G CA -0.375 44.698 45.100 -0.044 0.000 0.800 30 G HN 0.296 nan 8.290 nan 0.000 0.538 31 D N -0.915 119.467 120.400 -0.030 0.000 2.332 31 D HA 0.605 5.262 4.640 0.030 0.000 0.252 31 D C 1.073 177.357 176.300 -0.028 0.000 1.050 31 D CA 1.139 55.124 54.000 -0.024 0.000 0.970 31 D CB 1.264 42.054 40.800 -0.017 0.000 1.141 31 D HN 1.065 nan 8.370 nan 0.000 0.485 32 G N -0.537 108.256 108.800 -0.013 0.000 2.556 32 G HA2 -0.328 3.650 3.960 0.030 0.000 0.283 32 G HA3 -0.328 3.650 3.960 0.030 0.000 0.283 32 G C 1.229 176.143 174.900 0.024 0.000 1.177 32 G CA 0.206 45.303 45.100 -0.006 0.000 0.978 32 G HN 0.463 nan 8.290 nan 0.000 0.554 33 V N 0.428 120.360 119.914 0.030 0.000 2.282 33 V HA -0.285 3.853 4.120 0.030 0.000 0.249 33 V C 3.145 179.311 176.094 0.120 0.000 1.057 33 V CA 3.060 65.403 62.300 0.072 0.000 1.032 33 V CB -1.157 30.706 31.823 0.068 0.000 0.645 33 V HN 1.061 nan 8.190 nan 0.000 0.447 34 C N 0.314 119.681 119.300 0.112 0.000 2.413 34 C HA -0.203 4.275 4.460 0.030 0.000 0.277 34 C C 2.923 178.037 174.990 0.207 0.000 1.265 34 C CA 1.831 60.979 59.018 0.216 0.000 1.752 34 C CB -1.103 26.736 27.740 0.166 0.000 1.998 34 C HN 0.656 nan 8.230 nan 0.000 0.489 35 K N 0.842 121.304 120.400 0.104 0.000 2.009 35 K HA -0.141 4.197 4.320 0.030 0.000 0.210 35 K C 2.176 178.844 176.600 0.113 0.000 1.049 35 K CA 2.001 58.335 56.287 0.078 0.000 0.929 35 K CB -0.591 31.929 32.500 0.034 0.000 0.714 35 K HN 0.473 nan 8.250 nan 0.000 0.440 36 A N 1.125 124.007 122.820 0.103 0.000 1.902 36 A HA -0.102 4.236 4.320 0.030 0.000 0.217 36 A C 2.377 180.050 177.584 0.148 0.000 1.181 36 A CA 1.798 53.884 52.037 0.081 0.000 0.623 36 A CB -0.692 18.350 19.000 0.070 0.000 0.818 36 A HN 0.206 nan 8.150 nan 0.000 0.443 37 V N -1.545 118.559 119.914 0.316 0.000 2.295 37 V HA -0.268 3.870 4.120 0.030 0.000 0.246 37 V C 2.362 178.810 176.094 0.590 0.000 1.049 37 V CA 2.088 64.738 62.300 0.584 0.000 1.024 37 V CB -1.018 31.151 31.823 0.575 0.000 0.648 37 V HN 0.707 nan 8.190 nan 0.000 0.447 38 Y N 1.052 121.505 120.300 0.256 0.000 2.224 38 Y HA -0.228 4.339 4.550 0.028 0.000 0.289 38 Y C 2.501 178.363 175.900 -0.063 0.000 1.146 38 Y CA 1.794 59.809 58.100 -0.141 0.000 1.182 38 Y CB -0.193 37.892 38.460 -0.625 0.000 0.983 38 Y HN 0.153 nan 8.280 nan 0.000 0.524 39 K N -0.353 120.005 120.400 -0.069 0.000 2.057 39 K HA -0.209 4.129 4.320 0.030 0.000 0.207 39 K C 2.092 178.524 176.600 -0.280 0.000 1.049 39 K CA 1.691 57.865 56.287 -0.188 0.000 0.931 39 K CB -0.117 32.319 32.500 -0.106 0.000 0.714 39 K HN 0.056 nan 8.250 nan 0.000 0.440 40 K N -0.480 119.719 120.400 -0.336 0.000 2.137 40 K HA -0.059 4.278 4.320 0.030 0.000 0.202 40 K C 0.057 176.243 176.600 -0.690 0.000 1.052 40 K CA 0.790 56.655 56.287 -0.703 0.000 0.961 40 K CB 0.431 32.167 32.500 -1.274 0.000 0.741 40 K HN 0.139 nan 8.250 nan 0.000 0.452 41 W N 1.324 122.627 121.300 0.005 0.000 1.506 41 W HA 0.269 4.951 4.660 0.038 0.000 0.296 41 W C -2.140 174.458 176.519 0.132 0.000 0.847 41 W CA -1.722 55.663 57.345 0.067 0.000 2.203 41 W CB 0.952 30.492 29.460 0.134 0.000 2.219 41 W HN -0.001 nan 8.180 nan 0.000 0.464 42 P HA -0.206 nan 4.420 nan 0.000 0.215 42 P C 0.991 178.432 177.300 0.234 0.000 1.153 42 P CA 1.993 65.019 63.100 -0.123 0.000 0.853 42 P CB 0.410 31.840 31.700 -0.449 0.000 0.788 43 E N 0.335 120.651 120.200 0.193 0.000 2.331 43 E HA -0.124 4.244 4.350 0.030 0.000 0.199 43 E C 1.996 178.749 176.600 0.255 0.000 1.008 43 E CA 1.415 57.935 56.400 0.200 0.000 0.843 43 E CB -0.873 28.914 29.700 0.145 0.000 0.761 43 E HN 0.391 nan 8.360 nan 0.000 0.507 44 S N -0.538 115.375 115.700 0.354 0.000 2.607 44 S HA -0.020 4.467 4.470 0.030 0.000 0.224 44 S C 1.106 175.822 174.600 0.193 0.000 0.969 44 S CA 0.090 58.452 58.200 0.271 0.000 0.927 44 S CB -0.288 63.043 63.200 0.218 0.000 0.772 44 S HN 0.215 nan 8.310 nan 0.000 0.533 45 F N 1.456 121.530 119.950 0.206 0.000 2.660 45 F HA 0.420 4.967 4.527 0.034 0.000 0.302 45 F C 0.855 176.681 175.800 0.042 0.000 1.103 45 F CA -0.664 57.399 58.000 0.105 0.000 1.340 45 F CB 0.190 39.334 39.000 0.239 0.000 1.048 45 F HN 0.054 nan 8.300 nan 0.000 0.551 46 K N 1.882 122.380 120.400 0.164 0.000 2.363 46 K HA 0.013 4.351 4.320 0.030 0.000 0.289 46 K C 0.267 176.881 176.600 0.024 0.000 1.063 46 K CA 0.200 56.544 56.287 0.096 0.000 0.967 46 K CB -0.486 32.069 32.500 0.091 0.000 0.987 46 K HN 0.108 nan 8.250 nan 0.000 0.473 47 N N 2.706 121.414 118.700 0.013 0.000 2.699 47 N HA -0.208 4.550 4.740 0.030 0.000 0.256 47 N C -0.401 175.058 175.510 -0.086 0.000 0.993 47 N CA 1.292 54.328 53.050 -0.023 0.000 0.759 47 N CB -1.515 36.966 38.487 -0.009 0.000 0.906 47 N HN 0.735 nan 8.380 nan 0.000 0.541 48 S N -2.201 113.395 115.700 -0.173 0.000 2.575 48 S HA 0.339 4.827 4.470 0.030 0.000 0.215 48 S C 0.946 175.375 174.600 -0.284 0.000 0.966 48 S CA 0.091 58.053 58.200 -0.396 0.000 0.911 48 S CB 0.504 63.080 63.200 -1.040 0.000 0.780 48 S HN 0.598 nan 8.310 nan 0.000 0.514 49 A N 1.405 124.140 122.820 -0.141 0.000 2.511 49 A HA 0.542 4.880 4.320 0.030 0.000 0.242 49 A C 0.309 177.858 177.584 -0.058 0.000 1.069 49 A CA 0.197 52.188 52.037 -0.076 0.000 0.763 49 A CB 0.052 19.032 19.000 -0.033 0.000 1.001 49 A HN 0.359 nan 8.150 nan 0.000 0.498 50 T N 3.202 117.733 114.554 -0.037 0.000 2.942 50 T HA 0.595 4.963 4.350 0.030 0.000 0.327 50 T C -3.088 171.608 174.700 -0.006 0.000 1.360 50 T CA -1.006 61.081 62.100 -0.022 0.000 1.055 50 T CB 1.506 70.360 68.868 -0.023 0.000 1.261 50 T HN 0.373 nan 8.240 nan 0.000 0.485 51 P HA 0.268 nan 4.420 nan 0.000 0.272 51 P C -0.437 176.863 177.300 0.000 0.000 1.230 51 P CA -0.463 62.638 63.100 0.002 0.000 0.788 51 P CB 0.350 32.049 31.700 -0.002 0.000 0.949 52 V N 1.686 121.608 119.914 0.012 0.000 2.752 52 V HA 0.111 4.249 4.120 0.030 0.000 0.306 52 V C 1.712 177.771 176.094 -0.058 0.000 1.099 52 V CA 2.059 64.353 62.300 -0.010 0.000 1.240 52 V CB -0.885 30.958 31.823 0.033 0.000 0.887 52 V HN 1.049 nan 8.190 nan 0.000 0.499 53 G N 3.164 111.903 108.800 -0.102 0.000 2.148 53 G HA2 -0.203 3.775 3.960 0.030 0.000 0.254 53 G HA3 -0.203 3.775 3.960 0.030 0.000 0.254 53 G C 0.213 175.068 174.900 -0.075 0.000 0.981 53 G CA 0.589 45.620 45.100 -0.116 0.000 0.670 53 G HN 1.431 nan 8.290 nan 0.000 0.528 54 T N -3.115 111.406 114.554 -0.055 0.000 2.864 54 T HA 0.963 5.331 4.350 0.030 0.000 0.289 54 T C -0.355 174.324 174.700 -0.035 0.000 1.082 54 T CA 0.218 62.295 62.100 -0.038 0.000 1.009 54 T CB 2.405 71.258 68.868 -0.025 0.000 1.234 54 T HN 1.884 nan 8.240 nan 0.000 0.526 55 A N 0.809 123.612 122.820 -0.027 0.000 2.475 55 A HA 0.829 5.166 4.320 0.030 0.000 0.301 55 A C -0.901 176.674 177.584 -0.014 0.000 1.059 55 A CA -0.919 51.105 52.037 -0.023 0.000 0.710 55 A CB 1.712 20.691 19.000 -0.035 0.000 1.288 55 A HN 0.996 nan 8.150 nan 0.000 0.408 56 K N 1.270 121.673 120.400 0.004 0.000 2.507 56 K HA 0.544 4.882 4.320 0.030 0.000 0.251 56 K C -1.236 175.384 176.600 0.033 0.000 0.943 56 K CA -0.239 56.052 56.287 0.007 0.000 0.794 56 K CB 1.814 34.312 32.500 -0.004 0.000 1.188 56 K HN 0.663 nan 8.250 nan 0.000 0.428 57 T N 2.747 117.295 114.554 -0.009 0.000 2.806 57 T HA 0.345 4.713 4.350 0.030 0.000 0.290 57 T C -0.713 173.984 174.700 -0.005 0.000 0.966 57 T CA -0.464 61.612 62.100 -0.040 0.000 1.060 57 T CB 1.089 69.908 68.868 -0.082 0.000 0.927 57 T HN 0.258 nan 8.240 nan 0.000 0.485 58 V N 5.073 124.992 119.914 0.009 0.000 2.531 58 V HA 0.378 4.515 4.120 0.030 0.000 0.301 58 V C -0.117 175.964 176.094 -0.022 0.000 1.034 58 V CA -1.097 61.216 62.300 0.021 0.000 0.865 58 V CB 1.769 33.639 31.823 0.079 0.000 0.995 58 V HN 0.800 nan 8.190 nan 0.000 0.424 59 M N 3.427 123.020 119.600 -0.013 0.000 2.219 59 M HA 0.207 4.705 4.480 0.030 0.000 0.353 59 M C -0.011 176.317 176.300 0.047 0.000 1.304 59 M CA 0.010 55.303 55.300 -0.012 0.000 1.115 59 M CB 0.383 32.983 32.600 -0.001 0.000 1.664 59 M HN 0.744 nan 8.290 nan 0.000 0.459 60 C N 4.563 123.910 119.300 0.078 0.000 2.206 60 C HA 0.616 5.094 4.460 0.030 0.000 0.324 60 C C 1.246 176.337 174.990 0.169 0.000 1.120 60 C CA 0.946 60.065 59.018 0.169 0.000 1.546 60 C CB -1.408 26.510 27.740 0.296 0.000 2.023 60 C HN 1.127 nan 8.230 nan 0.000 0.448 61 G N 5.250 114.121 108.800 0.119 0.000 2.574 61 G HA2 -0.330 3.648 3.960 0.030 0.000 0.301 61 G HA3 -0.330 3.648 3.960 0.030 0.000 0.301 61 G C 0.932 175.880 174.900 0.080 0.000 1.166 61 G CA 1.196 46.355 45.100 0.098 0.000 0.971 61 G HN 1.510 nan 8.290 nan 0.000 0.542 62 T N -2.541 112.068 114.554 0.092 0.000 3.054 62 T HA 0.449 4.817 4.350 0.030 0.000 0.255 62 T C 0.551 175.287 174.700 0.059 0.000 1.035 62 T CA 0.872 63.008 62.100 0.060 0.000 0.941 62 T CB 0.222 69.119 68.868 0.048 0.000 1.026 62 T HN 0.882 nan 8.240 nan 0.000 0.533 63 Y N 3.657 123.944 120.300 -0.022 0.000 2.404 63 Y HA 0.461 5.033 4.550 0.036 0.000 0.344 63 Y C -2.851 172.945 175.900 -0.173 0.000 0.995 63 Y CA -2.828 55.225 58.100 -0.078 0.000 1.201 63 Y CB 1.099 39.538 38.460 -0.035 0.000 1.151 63 Y HN 0.065 nan 8.280 nan 0.000 0.517 64 P HA 0.192 nan 4.420 nan 0.000 0.286 64 P C -1.331 175.611 177.300 -0.597 0.000 1.269 64 P CA -0.230 62.596 63.100 -0.456 0.000 0.787 64 P CB 1.387 32.860 31.700 -0.379 0.000 0.920 65 V N 5.700 125.348 119.914 -0.445 0.000 2.334 65 V HA 0.317 4.455 4.120 0.030 0.000 0.281 65 V C 0.292 176.072 176.094 -0.522 0.000 1.016 65 V CA -0.421 61.545 62.300 -0.557 0.000 0.832 65 V CB 1.000 32.482 31.823 -0.568 0.000 0.999 65 V HN 0.438 nan 8.190 nan 0.000 0.439 66 I N 5.332 125.631 120.570 -0.451 0.000 2.291 66 I HA 0.289 4.477 4.170 0.030 0.000 0.292 66 I C 0.171 176.089 176.117 -0.333 0.000 1.064 66 I CA -0.300 60.822 61.300 -0.297 0.000 1.269 66 I CB 0.224 38.106 38.000 -0.196 0.000 1.418 66 I HN 0.557 nan 8.210 nan 0.000 0.485 67 H N 6.354 125.327 119.070 -0.163 0.000 2.846 67 H HA 0.433 5.006 4.556 0.029 0.000 0.278 67 H C -0.051 175.213 175.328 -0.107 0.000 1.117 67 H CA -0.370 55.586 56.048 -0.154 0.000 1.406 67 H CB 0.980 30.624 29.762 -0.197 0.000 1.445 67 H HN 0.633 nan 8.280 nan 0.000 0.469 68 A N 4.204 127.013 122.820 -0.018 0.000 2.271 68 A HA 0.401 4.739 4.320 0.030 0.000 0.317 68 A C -0.029 177.537 177.584 -0.031 0.000 1.245 68 A CA -0.691 51.316 52.037 -0.049 0.000 0.857 68 A CB 0.788 19.724 19.000 -0.105 0.000 1.175 68 A HN 0.472 nan 8.150 nan 0.000 0.512 69 V N 3.689 123.591 119.914 -0.020 0.000 2.288 69 V HA 0.467 4.605 4.120 0.030 0.000 0.266 69 V C 1.076 177.161 176.094 -0.015 0.000 1.048 69 V CA -0.054 62.263 62.300 0.028 0.000 0.842 69 V CB 0.631 32.480 31.823 0.044 0.000 1.064 69 V HN 1.039 nan 8.190 nan 0.000 0.472 70 G N 6.146 114.952 108.800 0.009 0.000 2.507 70 G HA2 0.525 4.502 3.960 0.030 0.000 0.271 70 G HA3 0.525 4.502 3.960 0.030 0.000 0.271 70 G C -2.505 172.388 174.900 -0.012 0.000 1.189 70 G CA -1.180 43.892 45.100 -0.047 0.000 0.859 70 G HN 0.500 nan 8.290 nan 0.000 0.542 71 P HA 0.040 nan 4.420 nan 0.000 0.271 71 P C -0.610 176.456 177.300 -0.389 0.000 1.218 71 P CA -0.576 62.263 63.100 -0.436 0.000 0.780 71 P CB 0.980 32.058 31.700 -1.036 0.000 0.901 72 N N 1.899 120.297 118.700 -0.502 0.000 2.406 72 N HA 0.087 4.845 4.740 0.030 0.000 0.251 72 N C 0.456 175.892 175.510 -0.123 0.000 1.069 72 N CA -0.273 52.424 53.050 -0.587 0.000 0.947 72 N CB -0.547 37.429 38.487 -0.851 0.000 1.111 72 N HN 0.185 nan 8.380 nan 0.000 0.497 73 F N 1.432 121.396 119.950 0.024 0.000 2.494 73 F HA -0.080 4.463 4.527 0.027 0.000 0.298 73 F C 2.260 178.097 175.800 0.062 0.000 1.106 73 F CA 0.492 58.547 58.000 0.093 0.000 1.452 73 F CB 0.102 39.153 39.000 0.085 0.000 1.085 73 F HN 0.478 nan 8.300 nan 0.000 0.569 74 S N -0.128 115.666 115.700 0.157 0.000 2.419 74 S HA -0.152 4.336 4.470 0.030 0.000 0.233 74 S C 1.699 176.300 174.600 0.002 0.000 1.016 74 S CA 1.082 59.327 58.200 0.074 0.000 0.974 74 S CB -0.216 63.008 63.200 0.039 0.000 0.786 74 S HN 0.407 nan 8.310 nan 0.000 0.492 75 N N -0.346 118.316 118.700 -0.062 0.000 2.392 75 N HA 0.148 4.906 4.740 0.030 0.000 0.177 75 N C -0.573 174.712 175.510 -0.374 0.000 1.066 75 N CA 0.426 53.332 53.050 -0.240 0.000 0.895 75 N CB 0.176 38.433 38.487 -0.383 0.000 0.988 75 N HN 0.375 nan 8.380 nan 0.000 0.457 76 Y N 0.271 120.520 120.300 -0.086 0.000 2.485 76 Y HA 0.303 4.874 4.550 0.035 0.000 0.345 76 Y C 0.780 176.689 175.900 0.015 0.000 0.998 76 Y CA -1.396 56.652 58.100 -0.087 0.000 1.059 76 Y CB 1.242 39.558 38.460 -0.240 0.000 1.234 76 Y HN -0.162 nan 8.280 nan 0.000 0.461 77 S N 0.793 116.598 115.700 0.176 0.000 2.587 77 S HA 0.015 4.503 4.470 0.030 0.000 0.260 77 S C 0.917 175.660 174.600 0.237 0.000 1.353 77 S CA -0.538 57.760 58.200 0.163 0.000 0.995 77 S CB 0.765 64.033 63.200 0.113 0.000 0.912 77 S HN 0.718 nan 8.310 nan 0.000 0.568 78 E N 1.229 121.558 120.200 0.216 0.000 2.051 78 E HA -0.135 4.232 4.350 0.030 0.000 0.192 78 E C 2.538 179.276 176.600 0.230 0.000 0.991 78 E CA 1.691 58.246 56.400 0.258 0.000 0.799 78 E CB -0.902 28.888 29.700 0.150 0.000 0.748 78 E HN 0.852 nan 8.360 nan 0.000 0.449 79 S N 0.982 116.770 115.700 0.146 0.000 2.356 79 S HA -0.159 4.328 4.470 0.030 0.000 0.223 79 S C 1.882 176.533 174.600 0.085 0.000 1.032 79 S CA 1.075 59.340 58.200 0.108 0.000 1.005 79 S CB -0.148 63.099 63.200 0.077 0.000 0.867 79 S HN 0.080 nan 8.310 nan 0.000 0.449 80 E N 1.290 121.543 120.200 0.088 0.000 2.106 80 E HA -0.021 4.347 4.350 0.030 0.000 0.192 80 E C 2.293 178.814 176.600 -0.132 0.000 0.984 80 E CA 1.096 57.525 56.400 0.048 0.000 0.806 80 E CB -0.973 28.829 29.700 0.170 0.000 0.750 80 E HN 0.692 nan 8.360 nan 0.000 0.458 81 G N 0.971 109.686 108.800 -0.141 0.000 2.418 81 G HA2 -0.305 3.673 3.960 0.030 0.000 0.217 81 G HA3 -0.305 3.673 3.960 0.030 0.000 0.217 81 G C 1.403 176.105 174.900 -0.329 0.000 1.158 81 G CA 1.068 45.799 45.100 -0.615 0.000 0.771 81 G HN 0.275 nan 8.290 nan 0.000 0.545 82 D N -0.100 120.361 120.400 0.102 0.000 2.144 82 D HA -0.107 4.551 4.640 0.030 0.000 0.199 82 D C 2.403 178.658 176.300 -0.076 0.000 0.984 82 D CA 0.982 55.077 54.000 0.159 0.000 0.834 82 D CB -0.127 40.827 40.800 0.257 0.000 0.955 82 D HN 0.328 nan 8.370 nan 0.000 0.465 83 R N 0.265 120.713 120.500 -0.088 0.000 2.092 83 R HA -0.112 4.245 4.340 0.030 0.000 0.231 83 R C 1.632 177.815 176.300 -0.196 0.000 1.119 83 R CA 1.167 57.198 56.100 -0.115 0.000 0.970 83 R CB -0.055 30.206 30.300 -0.065 0.000 0.864 83 R HN 0.158 nan 8.270 nan 0.000 0.440 84 E N 0.778 120.802 120.200 -0.293 0.000 2.152 84 E HA -0.157 4.211 4.350 0.030 0.000 0.192 84 E C 1.944 178.361 176.600 -0.306 0.000 0.983 84 E CA 0.595 56.787 56.400 -0.346 0.000 0.818 84 E CB -0.155 29.177 29.700 -0.612 0.000 0.758 84 E HN 0.262 nan 8.360 nan 0.000 0.467 85 L N 1.104 122.141 121.223 -0.310 0.000 2.044 85 L HA -0.004 4.354 4.340 0.030 0.000 0.205 85 L C 2.214 178.951 176.870 -0.221 0.000 1.075 85 L CA 1.904 56.613 54.840 -0.219 0.000 0.747 85 L CB -0.875 41.163 42.059 -0.036 0.000 0.903 85 L HN 0.008 nan 8.230 nan 0.000 0.435 86 A N -0.203 122.342 122.820 -0.458 0.000 1.883 86 A HA -0.180 4.158 4.320 0.030 0.000 0.217 86 A C 2.474 180.020 177.584 -0.063 0.000 1.186 86 A CA 2.171 54.029 52.037 -0.298 0.000 0.624 86 A CB -1.311 17.527 19.000 -0.269 0.000 0.822 86 A HN 0.588 nan 8.150 nan 0.000 0.444 87 A N -0.291 122.467 122.820 -0.103 0.000 1.908 87 A HA 0.108 4.446 4.320 0.030 0.000 0.218 87 A C 2.507 180.060 177.584 -0.052 0.000 1.181 87 A CA 2.316 54.315 52.037 -0.063 0.000 0.627 87 A CB -1.011 17.940 19.000 -0.083 0.000 0.818 87 A HN 1.119 nan 8.150 nan 0.000 0.445 88 A N -1.639 121.120 122.820 -0.102 0.000 1.898 88 A HA -0.063 4.274 4.320 0.030 0.000 0.216 88 A C 2.102 179.637 177.584 -0.081 0.000 1.181 88 A CA 1.414 53.374 52.037 -0.128 0.000 0.620 88 A CB -0.791 18.075 19.000 -0.224 0.000 0.819 88 A HN 0.621 nan 8.150 nan 0.000 0.442 89 Y N -0.793 119.492 120.300 -0.025 0.000 2.242 89 Y HA -0.180 4.378 4.550 0.014 0.000 0.291 89 Y C 2.705 178.613 175.900 0.013 0.000 1.137 89 Y CA 1.584 59.690 58.100 0.009 0.000 1.181 89 Y CB -0.118 38.364 38.460 0.037 0.000 0.989 89 Y HN 0.245 nan 8.280 nan 0.000 0.527 90 R N 0.585 121.179 120.500 0.157 0.000 2.083 90 R HA -0.185 4.173 4.340 0.030 0.000 0.237 90 R C 2.061 178.395 176.300 0.057 0.000 1.137 90 R CA 1.855 58.009 56.100 0.089 0.000 0.951 90 R CB -0.119 30.213 30.300 0.053 0.000 0.851 90 R HN 0.367 nan 8.270 nan 0.000 0.434 91 E N -0.373 119.845 120.200 0.031 0.000 2.110 91 E HA -0.159 4.209 4.350 0.030 0.000 0.193 91 E C 2.017 178.624 176.600 0.012 0.000 0.988 91 E CA 1.366 57.771 56.400 0.009 0.000 0.804 91 E CB 0.024 29.716 29.700 -0.013 0.000 0.745 91 E HN 0.202 nan 8.360 nan 0.000 0.458 92 V N 1.714 121.646 119.914 0.030 0.000 2.287 92 V HA -0.289 3.849 4.120 0.030 0.000 0.248 92 V C 2.478 178.598 176.094 0.043 0.000 1.053 92 V CA 1.915 64.236 62.300 0.034 0.000 1.027 92 V CB -0.815 31.058 31.823 0.085 0.000 0.646 92 V HN 0.275 nan 8.190 nan 0.000 0.447 93 A N -0.275 122.589 122.820 0.073 0.000 1.908 93 A HA -0.290 4.048 4.320 0.030 0.000 0.218 93 A C 2.364 179.963 177.584 0.026 0.000 1.181 93 A CA 2.288 54.358 52.037 0.056 0.000 0.627 93 A CB -0.535 18.508 19.000 0.072 0.000 0.818 93 A HN 0.531 nan 8.150 nan 0.000 0.445 94 K N -0.552 119.861 120.400 0.020 0.000 2.009 94 K HA -0.206 4.132 4.320 0.030 0.000 0.210 94 K C 1.834 178.428 176.600 -0.009 0.000 1.049 94 K CA 1.672 57.962 56.287 0.005 0.000 0.929 94 K CB -0.211 32.291 32.500 0.003 0.000 0.714 94 K HN 0.389 nan 8.250 nan 0.000 0.440 95 E N 0.620 120.810 120.200 -0.017 0.000 2.077 95 E HA -0.143 4.224 4.350 0.030 0.000 0.193 95 E C 2.168 178.741 176.600 -0.046 0.000 0.989 95 E CA 0.960 57.337 56.400 -0.037 0.000 0.800 95 E CB -0.355 29.314 29.700 -0.052 0.000 0.746 95 E HN 0.163 nan 8.360 nan 0.000 0.452 96 V N 1.392 121.284 119.914 -0.036 0.000 2.407 96 V HA -0.240 3.897 4.120 0.030 0.000 0.248 96 V C 2.322 178.395 176.094 -0.035 0.000 1.055 96 V CA 2.114 64.389 62.300 -0.042 0.000 1.049 96 V CB -0.775 31.035 31.823 -0.022 0.000 0.662 96 V HN 0.292 nan 8.190 nan 0.000 0.455 97 T N -0.596 113.946 114.554 -0.021 0.000 2.737 97 T HA -0.204 4.164 4.350 0.030 0.000 0.265 97 T C 2.054 176.739 174.700 -0.025 0.000 1.038 97 T CA 1.605 63.694 62.100 -0.019 0.000 1.144 97 T CB -0.259 68.604 68.868 -0.009 0.000 0.866 97 T HN 0.364 nan 8.240 nan 0.000 0.434 98 R N 0.584 121.068 120.500 -0.026 0.000 2.105 98 R HA -0.013 4.345 4.340 0.030 0.000 0.239 98 R C 2.221 178.499 176.300 -0.036 0.000 1.135 98 R CA 1.176 57.259 56.100 -0.028 0.000 0.967 98 R CB -0.401 29.883 30.300 -0.028 0.000 0.861 98 R HN 0.371 nan 8.270 nan 0.000 0.442 99 L N -0.702 120.492 121.223 -0.049 0.000 2.291 99 L HA 0.082 4.440 4.340 0.030 0.000 0.214 99 L C 1.435 178.274 176.870 -0.053 0.000 1.120 99 L CA 0.768 55.572 54.840 -0.062 0.000 0.799 99 L CB -0.083 41.920 42.059 -0.092 0.000 0.925 99 L HN 0.589 nan 8.230 nan 0.000 0.446 100 G N 0.528 109.302 108.800 -0.044 0.000 2.153 100 G HA2 -0.271 3.707 3.960 0.030 0.000 0.252 100 G HA3 -0.271 3.707 3.960 0.030 0.000 0.252 100 G C 0.442 175.318 174.900 -0.039 0.000 0.994 100 G CA 0.309 45.388 45.100 -0.035 0.000 0.698 100 G HN 0.285 nan 8.290 nan 0.000 0.521 101 V N -2.305 117.577 119.914 -0.053 0.000 2.963 101 V HA 0.411 4.549 4.120 0.030 0.000 0.306 101 V C 1.330 177.400 176.094 -0.040 0.000 1.077 101 V CA 0.205 62.471 62.300 -0.056 0.000 1.124 101 V CB 1.004 32.776 31.823 -0.085 0.000 0.987 101 V HN 0.151 nan 8.190 nan 0.000 0.487 102 N N 1.438 120.121 118.700 -0.029 0.000 2.422 102 N HA 0.050 4.808 4.740 0.030 0.000 0.181 102 N C 0.497 175.994 175.510 -0.022 0.000 1.080 102 N CA 0.977 54.014 53.050 -0.022 0.000 0.893 102 N CB 0.299 38.779 38.487 -0.011 0.000 0.973 102 N HN 1.017 nan 8.380 nan 0.000 0.456 103 S N -1.260 114.428 115.700 -0.020 0.000 2.565 103 S HA 0.573 5.060 4.470 0.030 0.000 0.269 103 S C -1.152 173.443 174.600 -0.008 0.000 1.153 103 S CA -0.834 57.363 58.200 -0.005 0.000 0.835 103 S CB 2.452 65.668 63.200 0.025 0.000 1.122 103 S HN -0.137 nan 8.310 nan 0.000 0.462 104 V N 0.477 120.403 119.914 0.019 0.000 2.851 104 V HA 0.839 4.976 4.120 0.030 0.000 0.307 104 V C -0.672 175.485 176.094 0.106 0.000 1.129 104 V CA -0.116 62.195 62.300 0.019 0.000 0.932 104 V CB 1.608 33.429 31.823 -0.003 0.000 1.024 104 V HN 1.782 nan 8.190 nan 0.000 0.426 105 A N 7.025 129.917 122.820 0.120 0.000 2.274 105 A HA 0.875 5.213 4.320 0.030 0.000 0.309 105 A C -0.680 177.008 177.584 0.173 0.000 1.226 105 A CA -0.420 51.763 52.037 0.242 0.000 0.853 105 A CB 0.684 19.739 19.000 0.091 0.000 1.146 105 A HN 1.336 nan 8.150 nan 0.000 0.518 106 I N 4.562 125.308 120.570 0.294 0.000 2.607 106 I HA 0.556 4.744 4.170 0.030 0.000 0.290 106 I C -2.664 173.619 176.117 0.277 0.000 1.129 106 I CA -2.412 59.021 61.300 0.223 0.000 1.042 106 I CB 3.225 41.352 38.000 0.213 0.000 1.242 106 I HN 0.493 nan 8.210 nan 0.000 0.421 107 P HA 0.316 nan 4.420 nan 0.000 0.283 107 P C -1.217 176.222 177.300 0.232 0.000 1.271 107 P CA -0.649 62.587 63.100 0.227 0.000 0.841 107 P CB 1.454 33.254 31.700 0.166 0.000 1.122 108 L N 1.679 123.053 121.223 0.251 0.000 2.385 108 L HA 0.214 4.572 4.340 0.030 0.000 0.281 108 L C 0.752 177.771 176.870 0.249 0.000 1.106 108 L CA -0.443 54.562 54.840 0.276 0.000 0.856 108 L CB -0.446 41.762 42.059 0.249 0.000 1.186 108 L HN 0.204 nan 8.230 nan 0.000 0.453 109 L N 3.506 124.850 121.223 0.200 0.000 2.461 109 L HA 0.072 4.430 4.340 0.030 0.000 0.272 109 L C 1.272 178.262 176.870 0.200 0.000 1.197 109 L CA -0.043 54.834 54.840 0.062 0.000 0.836 109 L CB 0.622 42.512 42.059 -0.282 0.000 1.105 109 L HN 0.786 nan 8.230 nan 0.000 0.477 110 S N -0.890 114.958 115.700 0.246 0.000 3.586 110 S HA -0.171 4.317 4.470 0.030 0.000 0.309 110 S C 0.336 175.176 174.600 0.400 0.000 1.195 110 S CA 1.129 59.578 58.200 0.414 0.000 0.895 110 S CB -1.617 61.882 63.200 0.498 0.000 0.983 110 S HN 1.006 nan 8.310 nan 0.000 0.563 111 T N -1.780 112.964 114.554 0.317 0.000 2.893 111 T HA 0.736 5.103 4.350 0.030 0.000 0.279 111 T C 1.360 176.194 174.700 0.223 0.000 0.991 111 T CA 0.388 62.676 62.100 0.314 0.000 0.950 111 T CB 1.349 70.482 68.868 0.442 0.000 1.223 111 T HN 1.552 nan 8.240 nan 0.000 0.585 112 G N 0.247 109.137 108.800 0.150 0.000 2.622 112 G HA2 -0.362 3.616 3.960 0.030 0.000 0.307 112 G HA3 -0.362 3.616 3.960 0.030 0.000 0.307 112 G C 1.209 176.185 174.900 0.125 0.000 1.226 112 G CA 2.110 47.252 45.100 0.071 0.000 0.997 112 G HN 1.997 nan 8.290 nan 0.000 0.551 113 V N -3.024 116.957 119.914 0.111 0.000 2.828 113 V HA -0.002 4.136 4.120 0.030 0.000 0.260 113 V C 2.086 178.408 176.094 0.381 0.000 1.101 113 V CA 2.663 65.069 62.300 0.177 0.000 1.123 113 V CB -0.659 31.235 31.823 0.119 0.000 0.704 113 V HN 0.715 nan 8.190 nan 0.000 0.493 114 Y N 1.430 121.806 120.300 0.125 0.000 2.458 114 Y HA 0.317 4.883 4.550 0.027 0.000 0.256 114 Y C 2.558 178.622 175.900 0.273 0.000 1.159 114 Y CA -0.244 57.959 58.100 0.172 0.000 1.261 114 Y CB -0.193 38.359 38.460 0.153 0.000 1.119 114 Y HN 0.526 nan 8.280 nan 0.000 0.524 115 S N -1.708 114.202 115.700 0.350 0.000 2.527 115 S HA 0.126 4.614 4.470 0.030 0.000 0.222 115 S C 1.863 176.579 174.600 0.194 0.000 0.985 115 S CA 0.501 58.858 58.200 0.262 0.000 0.921 115 S CB -0.483 62.824 63.200 0.179 0.000 0.772 115 S HN 0.501 nan 8.310 nan 0.000 0.529 116 G N 1.031 109.962 108.800 0.217 0.000 2.249 116 G HA2 0.058 4.036 3.960 0.030 0.000 0.273 116 G HA3 0.058 4.036 3.960 0.030 0.000 0.273 116 G C 1.098 176.057 174.900 0.099 0.000 1.036 116 G CA 0.464 45.663 45.100 0.166 0.000 0.824 116 G HN 1.801 nan 8.290 nan 0.000 0.504 117 G N -1.658 107.195 108.800 0.089 0.000 2.205 117 G HA2 -0.292 3.686 3.960 0.030 0.000 0.261 117 G HA3 -0.292 3.686 3.960 0.030 0.000 0.261 117 G C 0.462 175.389 174.900 0.047 0.000 0.980 117 G CA 1.342 46.479 45.100 0.061 0.000 0.632 117 G HN 1.059 nan 8.290 nan 0.000 0.533 118 K N 0.575 120.993 120.400 0.029 0.000 2.095 118 K HA 0.423 4.761 4.320 0.030 0.000 0.252 118 K C -0.641 175.990 176.600 0.051 0.000 0.977 118 K CA -0.786 55.508 56.287 0.012 0.000 0.900 118 K CB 1.153 33.621 32.500 -0.053 0.000 1.060 118 K HN 0.107 nan 8.250 nan 0.000 0.449 119 D N 1.950 122.395 120.400 0.075 0.000 2.338 119 D HA 0.011 4.669 4.640 0.030 0.000 0.255 119 D C -0.097 176.241 176.300 0.064 0.000 1.237 119 D CA 0.222 54.318 54.000 0.159 0.000 0.883 119 D CB 0.603 41.497 40.800 0.157 0.000 1.087 119 D HN 0.387 nan 8.370 nan 0.000 0.485 120 R N 3.736 124.299 120.500 0.105 0.000 2.546 120 R HA 0.113 4.471 4.340 0.030 0.000 0.320 120 R C 1.678 177.908 176.300 -0.116 0.000 1.021 120 R CA -0.361 55.725 56.100 -0.022 0.000 1.088 120 R CB 0.392 30.682 30.300 -0.018 0.000 1.278 120 R HN 0.480 nan 8.270 nan 0.000 0.557 121 L N 0.604 121.627 121.223 -0.333 0.000 1.956 121 L HA -0.235 4.123 4.340 0.030 0.000 0.216 121 L C 1.733 178.347 176.870 -0.426 0.000 1.073 121 L CA 1.875 56.274 54.840 -0.735 0.000 0.762 121 L CB -0.274 41.041 42.059 -1.239 0.000 0.889 121 L HN 0.118 nan 8.230 nan 0.000 0.433 122 T N -0.976 113.388 114.554 -0.317 0.000 2.777 122 T HA -0.266 4.102 4.350 0.030 0.000 0.266 122 T C 1.700 176.274 174.700 -0.209 0.000 1.040 122 T CA 1.664 63.620 62.100 -0.241 0.000 1.141 122 T CB -0.189 68.573 68.868 -0.177 0.000 0.868 122 T HN 0.461 nan 8.240 nan 0.000 0.444 123 Q N 0.536 120.240 119.800 -0.160 0.000 2.050 123 Q HA -0.130 4.228 4.340 0.030 0.000 0.202 123 Q C 2.548 178.517 176.000 -0.052 0.000 0.980 123 Q CA 1.766 57.499 55.803 -0.116 0.000 0.840 123 Q CB -0.321 28.388 28.738 -0.048 0.000 0.898 123 Q HN 0.413 nan 8.270 nan 0.000 0.424 124 S N -0.009 115.702 115.700 0.018 0.000 2.356 124 S HA -0.153 4.335 4.470 0.030 0.000 0.223 124 S C 1.879 176.417 174.600 -0.103 0.000 1.032 124 S CA 1.196 59.490 58.200 0.157 0.000 1.005 124 S CB -0.408 62.909 63.200 0.196 0.000 0.867 124 S HN 0.451 nan 8.310 nan 0.000 0.449 125 L N 2.665 123.716 121.223 -0.287 0.000 2.042 125 L HA -0.068 4.290 4.340 0.030 0.000 0.210 125 L C 1.835 178.285 176.870 -0.701 0.000 1.076 125 L CA 1.902 56.397 54.840 -0.574 0.000 0.749 125 L CB -1.065 40.651 42.059 -0.571 0.000 0.893 125 L HN 0.248 nan 8.230 nan 0.000 0.432 126 N N -1.125 117.325 118.700 -0.417 0.000 2.166 126 N HA -0.169 4.589 4.740 0.030 0.000 0.186 126 N C 1.828 177.157 175.510 -0.301 0.000 1.019 126 N CA 1.262 54.140 53.050 -0.287 0.000 0.856 126 N CB -0.378 37.964 38.487 -0.241 0.000 0.993 126 N HN 0.516 nan 8.380 nan 0.000 0.426 127 H N 0.386 119.317 119.070 -0.233 0.000 2.428 127 H HA 0.040 4.611 4.556 0.024 0.000 0.296 127 H C 2.178 177.162 175.328 -0.573 0.000 1.062 127 H CA 0.318 56.232 56.048 -0.223 0.000 1.350 127 H CB -0.256 29.513 29.762 0.010 0.000 1.403 127 H HN 0.184 nan 8.280 nan 0.000 0.533 128 L N 0.024 120.669 121.223 -0.963 0.000 1.994 128 L HA -0.201 4.156 4.340 0.030 0.000 0.208 128 L C 2.100 178.759 176.870 -0.353 0.000 1.071 128 L CA 1.224 55.433 54.840 -1.052 0.000 0.745 128 L CB -0.316 41.179 42.059 -0.941 0.000 0.892 128 L HN -0.027 nan 8.230 nan 0.000 0.431 129 F N 0.290 120.055 119.950 -0.307 0.000 2.069 129 F HA -0.242 4.296 4.527 0.018 0.000 0.298 129 F C 2.684 178.430 175.800 -0.091 0.000 1.113 129 F CA 1.804 59.657 58.000 -0.244 0.000 1.214 129 F CB -1.622 37.182 39.000 -0.327 0.000 0.978 129 F HN 0.078 nan 8.300 nan 0.000 0.474 130 T N 0.205 114.821 114.554 0.103 0.000 2.653 130 T HA -0.271 4.097 4.350 0.030 0.000 0.268 130 T C 2.221 176.976 174.700 0.091 0.000 1.035 130 T CA 1.812 63.961 62.100 0.081 0.000 1.154 130 T CB -0.795 68.118 68.868 0.075 0.000 0.862 130 T HN 0.303 nan 8.240 nan 0.000 0.441 131 A N 1.507 124.376 122.820 0.081 0.000 1.854 131 A HA 0.035 4.372 4.320 0.030 0.000 0.214 131 A C 2.212 179.866 177.584 0.116 0.000 1.192 131 A CA 1.244 53.342 52.037 0.101 0.000 0.611 131 A CB -0.437 18.643 19.000 0.133 0.000 0.832 131 A HN 0.330 nan 8.150 nan 0.000 0.442 132 M N 0.208 119.900 119.600 0.154 0.000 2.557 132 M HA -0.022 4.476 4.480 0.030 0.000 0.259 132 M C 0.673 177.090 176.300 0.195 0.000 1.086 132 M CA 0.708 56.120 55.300 0.188 0.000 1.096 132 M CB -1.326 31.436 32.600 0.271 0.000 1.424 132 M HN 0.265 nan 8.290 nan 0.000 0.488 133 D N 0.639 121.167 120.400 0.214 0.000 2.310 133 D HA -0.055 4.603 4.640 0.030 0.000 0.212 133 D C 1.610 177.961 176.300 0.085 0.000 0.965 133 D CA 0.936 55.039 54.000 0.172 0.000 0.879 133 D CB 0.097 40.975 40.800 0.131 0.000 0.921 133 D HN 0.399 nan 8.370 nan 0.000 0.510 134 S N -0.945 114.798 115.700 0.071 0.000 2.597 134 S HA 0.092 4.580 4.470 0.030 0.000 0.224 134 S C 0.745 175.361 174.600 0.027 0.000 0.955 134 S CA -0.434 57.791 58.200 0.041 0.000 0.933 134 S CB -0.194 63.029 63.200 0.038 0.000 0.788 134 S HN 0.148 nan 8.310 nan 0.000 0.488 135 T N -1.861 112.707 114.554 0.024 0.000 2.940 135 T HA 0.510 4.878 4.350 0.030 0.000 0.288 135 T C -0.059 174.627 174.700 -0.024 0.000 1.033 135 T CA -0.537 61.563 62.100 0.001 0.000 1.033 135 T CB 1.693 70.563 68.868 0.004 0.000 1.079 135 T HN -0.077 nan 8.240 nan 0.000 0.496 136 D N 0.489 120.872 120.400 -0.030 0.000 2.339 136 D HA 0.303 4.961 4.640 0.030 0.000 0.217 136 D C 0.851 177.117 176.300 -0.057 0.000 1.050 136 D CA -0.119 53.857 54.000 -0.040 0.000 0.856 136 D CB -0.160 40.623 40.800 -0.029 0.000 0.922 136 D HN 0.874 nan 8.370 nan 0.000 0.518 137 A N 0.481 123.263 122.820 -0.063 0.000 2.388 137 A HA 0.213 4.551 4.320 0.030 0.000 0.257 137 A C 0.023 177.539 177.584 -0.114 0.000 1.095 137 A CA -0.411 51.584 52.037 -0.069 0.000 0.791 137 A CB 0.317 19.287 19.000 -0.050 0.000 1.029 137 A HN 0.046 nan 8.150 nan 0.000 0.489 138 D N 1.134 121.480 120.400 -0.090 0.000 2.458 138 D HA 0.282 4.940 4.640 0.030 0.000 0.243 138 D C -0.292 175.953 176.300 -0.091 0.000 1.146 138 D CA 0.575 54.510 54.000 -0.108 0.000 0.877 138 D CB 1.057 41.828 40.800 -0.049 0.000 1.176 138 D HN 0.140 nan 8.370 nan 0.000 0.461 139 V N 3.020 122.846 119.914 -0.147 0.000 2.417 139 V HA 0.262 4.399 4.120 0.030 0.000 0.291 139 V C 0.213 176.352 176.094 0.075 0.000 1.024 139 V CA -0.766 61.521 62.300 -0.023 0.000 0.861 139 V CB 1.988 33.793 31.823 -0.030 0.000 0.985 139 V HN 0.223 nan 8.190 nan 0.000 0.436 140 V N 6.640 126.631 119.914 0.129 0.000 2.350 140 V HA 0.480 4.618 4.120 0.030 0.000 0.285 140 V C -0.101 176.074 176.094 0.134 0.000 1.014 140 V CA -0.401 61.956 62.300 0.095 0.000 0.831 140 V CB 1.513 33.400 31.823 0.106 0.000 1.000 140 V HN 0.675 nan 8.190 nan 0.000 0.433 141 I N 5.160 125.757 120.570 0.046 0.000 2.365 141 I HA 0.396 4.584 4.170 0.030 0.000 0.291 141 I C -0.671 175.427 176.117 -0.032 0.000 1.004 141 I CA -0.253 61.109 61.300 0.103 0.000 1.311 141 I CB 0.857 38.900 38.000 0.071 0.000 1.401 141 I HN 0.475 nan 8.210 nan 0.000 0.491 142 Y N 4.959 125.331 120.300 0.121 0.000 2.409 142 Y HA 0.582 5.148 4.550 0.026 0.000 0.339 142 Y C 0.315 176.300 175.900 0.142 0.000 1.033 142 Y CA -0.488 57.685 58.100 0.121 0.000 1.094 142 Y CB 1.783 40.312 38.460 0.116 0.000 1.210 142 Y HN 0.722 nan 8.280 nan 0.000 0.456 143 C N 0.958 120.406 119.300 0.246 0.000 3.340 143 C HA 0.645 5.123 4.460 0.030 0.000 0.333 143 C C 0.279 175.362 174.990 0.154 0.000 1.464 143 C CA -0.872 58.281 59.018 0.224 0.000 1.337 143 C CB 2.388 30.302 27.740 0.289 0.000 1.740 143 C HN 0.875 nan 8.230 nan 0.000 0.450 144 R N -0.017 120.533 120.500 0.084 0.000 2.435 144 R HA 0.278 4.636 4.340 0.030 0.000 0.221 144 R C -0.447 175.857 176.300 0.007 0.000 0.885 144 R CA 0.237 56.361 56.100 0.040 0.000 1.018 144 R CB -0.326 29.979 30.300 0.008 0.000 1.259 144 R HN 0.940 nan 8.270 nan 0.000 0.597 145 D N 0.618 121.004 120.400 -0.023 0.000 2.255 145 D HA 0.120 4.778 4.640 0.030 0.000 0.249 145 D C 0.813 177.150 176.300 0.063 0.000 1.078 145 D CA -0.044 53.932 54.000 -0.041 0.000 0.896 145 D CB 1.468 42.135 40.800 -0.223 0.000 1.194 145 D HN -0.259 nan 8.370 nan 0.000 0.429 146 K N 1.368 121.798 120.400 0.050 0.000 2.025 146 K HA -0.096 4.241 4.320 0.030 0.000 0.207 146 K C 1.596 178.260 176.600 0.107 0.000 1.049 146 K CA 0.825 57.153 56.287 0.069 0.000 0.933 146 K CB 0.144 32.671 32.500 0.044 0.000 0.714 146 K HN 0.431 nan 8.250 nan 0.000 0.438 147 E N -0.224 120.052 120.200 0.128 0.000 2.077 147 E HA -0.192 4.176 4.350 0.030 0.000 0.193 147 E C 1.780 178.545 176.600 0.275 0.000 0.989 147 E CA 1.064 57.570 56.400 0.176 0.000 0.800 147 E CB -0.124 29.687 29.700 0.184 0.000 0.746 147 E HN 0.368 nan 8.360 nan 0.000 0.452 148 W N 1.724 123.029 121.300 0.009 0.000 2.381 148 W HA -0.084 4.594 4.660 0.030 0.000 0.301 148 W C 2.289 178.811 176.519 0.006 0.000 1.205 148 W CA 0.870 58.219 57.345 0.008 0.000 1.285 148 W CB -0.725 28.744 29.460 0.014 0.000 1.133 148 W HN 0.230 nan 8.180 nan 0.000 0.521 149 E N 0.520 120.860 120.200 0.233 0.000 2.058 149 E HA -0.267 4.100 4.350 0.030 0.000 0.194 149 E C 1.938 178.582 176.600 0.073 0.000 0.997 149 E CA 1.794 58.266 56.400 0.121 0.000 0.801 149 E CB -0.080 29.675 29.700 0.091 0.000 0.746 149 E HN 0.202 nan 8.360 nan 0.000 0.450 150 K N 0.383 120.828 120.400 0.075 0.000 2.026 150 K HA -0.151 4.187 4.320 0.030 0.000 0.208 150 K C 2.315 178.929 176.600 0.024 0.000 1.048 150 K CA 1.643 57.957 56.287 0.046 0.000 0.929 150 K CB -0.036 32.494 32.500 0.049 0.000 0.713 150 K HN 0.015 nan 8.250 nan 0.000 0.439 151 K N 0.586 120.995 120.400 0.015 0.000 2.057 151 K HA -0.116 4.222 4.320 0.030 0.000 0.207 151 K C 2.121 178.684 176.600 -0.061 0.000 1.049 151 K CA 1.390 57.652 56.287 -0.042 0.000 0.931 151 K CB -0.173 32.264 32.500 -0.106 0.000 0.714 151 K HN 0.116 nan 8.250 nan 0.000 0.440 152 I N 0.374 120.910 120.570 -0.058 0.000 2.179 152 I HA -0.283 3.904 4.170 0.030 0.000 0.242 152 I C 2.616 178.742 176.117 0.014 0.000 1.088 152 I CA 0.904 62.175 61.300 -0.049 0.000 1.357 152 I CB -0.349 37.625 38.000 -0.043 0.000 1.051 152 I HN 0.133 nan 8.210 nan 0.000 0.409 153 S N 0.556 116.269 115.700 0.020 0.000 2.365 153 S HA -0.249 4.239 4.470 0.030 0.000 0.225 153 S C 1.919 176.531 174.600 0.021 0.000 1.039 153 S CA 1.878 60.095 58.200 0.029 0.000 1.033 153 S CB -0.269 62.946 63.200 0.024 0.000 0.887 153 S HN 0.460 nan 8.310 nan 0.000 0.447 154 E N 0.799 121.004 120.200 0.008 0.000 2.077 154 E HA -0.093 4.275 4.350 0.030 0.000 0.193 154 E C 2.430 179.028 176.600 -0.005 0.000 0.989 154 E CA 1.073 57.471 56.400 -0.003 0.000 0.800 154 E CB -0.342 29.352 29.700 -0.010 0.000 0.746 154 E HN 0.621 nan 8.360 nan 0.000 0.452 155 A N 1.271 124.098 122.820 0.011 0.000 1.933 155 A HA -0.159 4.179 4.320 0.030 0.000 0.218 155 A C 2.196 179.791 177.584 0.018 0.000 1.175 155 A CA 1.031 53.093 52.037 0.040 0.000 0.628 155 A CB -0.569 18.496 19.000 0.109 0.000 0.814 155 A HN 0.129 nan 8.150 nan 0.000 0.444 156 I N -0.903 119.705 120.570 0.064 0.000 2.179 156 I HA -0.279 3.908 4.170 0.030 0.000 0.242 156 I C 2.727 178.801 176.117 -0.071 0.000 1.088 156 I CA 1.404 62.696 61.300 -0.014 0.000 1.357 156 I CB -0.351 37.709 38.000 0.100 0.000 1.051 156 I HN 0.248 nan 8.210 nan 0.000 0.409 157 Q N 0.030 119.814 119.800 -0.028 0.000 2.096 157 Q HA -0.172 4.186 4.340 0.030 0.000 0.204 157 Q C 2.211 178.178 176.000 -0.056 0.000 0.982 157 Q CA 1.595 57.378 55.803 -0.032 0.000 0.850 157 Q CB -0.322 28.407 28.738 -0.014 0.000 0.901 157 Q HN 0.387 nan 8.270 nan 0.000 0.422 158 M N 0.024 119.585 119.600 -0.065 0.000 2.108 158 M HA -0.182 4.315 4.480 0.030 0.000 0.261 158 M C 1.850 178.088 176.300 -0.104 0.000 1.066 158 M CA 1.705 56.961 55.300 -0.073 0.000 1.107 158 M CB -0.711 31.848 32.600 -0.067 0.000 1.356 158 M HN 0.228 nan 8.290 nan 0.000 0.406 159 R N -1.211 119.188 120.500 -0.167 0.000 2.189 159 R HA 0.015 4.373 4.340 0.030 0.000 0.218 159 R C 1.429 177.642 176.300 -0.145 0.000 1.074 159 R CA 0.581 56.554 56.100 -0.210 0.000 0.991 159 R CB -0.578 29.482 30.300 -0.399 0.000 0.883 159 R HN 0.253 nan 8.270 nan 0.000 0.457 160 T N 0.000 114.488 114.554 -0.109 0.000 3.816 160 T HA 0.000 4.368 4.350 0.030 0.000 0.228 160 T CA 0.000 62.059 62.100 -0.069 0.000 1.349 160 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 160 T HN 0.000 nan 8.240 nan 0.000 0.658