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 1v1j_1_H DATA FIRST_RESID 1 DATA SEQUENCE PRSLANAPIM ILNGPNLNLL GQRQPEIYGS DTLADVEALC VKAAAAHGGT DATA SEQUENCE VDFRQSNHEG ELVDWIHEAR LNHCGIVINP AAYSHTSVAI LDALNTCDGL DATA SEQUENCE PVVEVHISNI HQREPFRHHS YVSQRADGVV AGCGVQGYVF GVERIAALAG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.110 63.100 0.016 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 R N 0.823 121.333 120.500 0.016 0.000 2.536 2 R HA 0.806 5.146 4.340 -0.000 0.000 0.279 2 R C 0.582 176.890 176.300 0.013 0.000 1.001 2 R CA -0.536 55.571 56.100 0.011 0.000 1.027 2 R CB 1.486 31.792 30.300 0.009 0.000 1.096 2 R HN 0.541 nan 8.270 nan 0.000 0.502 3 S N 0.924 116.630 115.700 0.009 0.000 2.722 3 S HA 0.216 4.686 4.470 -0.000 0.000 0.292 3 S C 0.912 175.520 174.600 0.014 0.000 1.135 3 S CA -0.769 57.438 58.200 0.012 0.000 1.003 3 S CB 0.961 64.168 63.200 0.012 0.000 1.067 3 S HN 0.478 nan 8.310 nan 0.000 0.546 4 L N 0.820 122.054 121.223 0.019 0.000 2.263 4 L HA -0.006 4.334 4.340 -0.000 0.000 0.216 4 L C 2.585 179.469 176.870 0.023 0.000 1.111 4 L CA 2.001 56.857 54.840 0.027 0.000 0.773 4 L CB -1.024 41.059 42.059 0.039 0.000 0.906 4 L HN 0.966 nan 8.230 nan 0.000 0.439 5 A N -1.514 121.317 122.820 0.018 0.000 2.081 5 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 5 A C 1.925 179.509 177.584 0.000 0.000 1.158 5 A CA 0.804 52.849 52.037 0.012 0.000 0.724 5 A CB -0.213 18.796 19.000 0.014 0.000 0.826 5 A HN 0.412 nan 8.150 nan 0.000 0.463 6 N N -0.274 118.423 118.700 -0.004 0.000 2.356 6 N HA 0.336 5.076 4.740 -0.000 0.000 0.178 6 N C 0.026 175.516 175.510 -0.034 0.000 1.075 6 N CA 1.038 54.079 53.050 -0.015 0.000 0.889 6 N CB 0.607 39.087 38.487 -0.011 0.000 0.999 6 N HN 0.453 nan 8.380 nan 0.000 0.464 7 A N 0.438 123.236 122.820 -0.036 0.000 2.577 7 A HA 0.544 4.864 4.320 -0.000 0.000 0.297 7 A C -2.862 174.688 177.584 -0.058 0.000 1.060 7 A CA -0.988 51.002 52.037 -0.079 0.000 0.697 7 A CB 1.481 20.437 19.000 -0.074 0.000 1.281 7 A HN -0.192 nan 8.150 nan 0.000 0.402 8 P HA 0.480 nan 4.420 nan 0.000 0.274 8 P C -0.567 176.795 177.300 0.103 0.000 1.256 8 P CA -0.178 62.921 63.100 -0.002 0.000 0.795 8 P CB 0.514 32.210 31.700 -0.006 0.000 1.038 9 I N 1.042 121.688 120.570 0.127 0.000 2.342 9 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 9 I C 1.003 177.223 176.117 0.171 0.000 1.010 9 I CA -0.619 60.765 61.300 0.141 0.000 1.308 9 I CB 0.639 38.701 38.000 0.103 0.000 1.400 9 I HN 0.260 nan 8.210 nan 0.000 0.488 10 M N 7.823 127.498 119.600 0.126 0.000 2.120 10 M HA 0.401 4.881 4.480 -0.000 0.000 0.354 10 M C -1.085 175.201 176.300 -0.023 0.000 1.287 10 M CA 0.009 55.298 55.300 -0.018 0.000 1.103 10 M CB 0.423 32.847 32.600 -0.292 0.000 1.623 10 M HN 0.380 nan 8.290 nan 0.000 0.471 11 I N 7.604 128.150 120.570 -0.040 0.000 2.354 11 I HA 0.318 4.488 4.170 -0.000 0.000 0.286 11 I C -0.840 175.135 176.117 -0.236 0.000 1.007 11 I CA -0.390 60.866 61.300 -0.074 0.000 1.167 11 I CB 0.644 38.637 38.000 -0.011 0.000 1.320 11 I HN 0.782 nan 8.210 nan 0.000 0.458 12 L N 6.718 127.863 121.223 -0.131 0.000 2.309 12 L HA 0.506 4.846 4.340 -0.000 0.000 0.282 12 L C 0.028 176.855 176.870 -0.072 0.000 1.036 12 L CA -0.483 54.304 54.840 -0.089 0.000 0.806 12 L CB 1.448 43.520 42.059 0.022 0.000 1.220 12 L HN 0.521 nan 8.230 nan 0.000 0.429 13 N N 1.743 120.406 118.700 -0.061 0.000 2.346 13 N HA 0.379 5.119 4.740 -0.000 0.000 0.289 13 N C -0.171 175.367 175.510 0.045 0.000 1.027 13 N CA -0.272 52.766 53.050 -0.019 0.000 0.864 13 N CB 2.696 41.133 38.487 -0.085 0.000 1.370 13 N HN 0.764 nan 8.380 nan 0.000 0.481 14 G N 1.575 110.400 108.800 0.042 0.000 2.509 14 G HA2 0.378 4.338 3.960 -0.000 0.000 0.269 14 G HA3 0.378 4.338 3.960 -0.000 0.000 0.269 14 G C -2.510 172.373 174.900 -0.029 0.000 1.416 14 G CA -0.862 44.266 45.100 0.046 0.000 1.052 14 G HN 0.260 nan 8.290 nan 0.000 0.542 15 P HA 0.040 nan 4.420 nan 0.000 0.269 15 P C -0.149 177.066 177.300 -0.141 0.000 1.209 15 P CA 0.117 63.111 63.100 -0.177 0.000 0.776 15 P CB 0.591 32.062 31.700 -0.381 0.000 0.876 16 N N -0.349 118.285 118.700 -0.110 0.000 2.900 16 N HA -0.179 4.561 4.740 -0.000 0.000 0.240 16 N C 0.974 176.416 175.510 -0.114 0.000 0.953 16 N CA 0.882 53.867 53.050 -0.108 0.000 0.950 16 N CB -1.638 36.773 38.487 -0.127 0.000 1.102 16 N HN 0.433 nan 8.380 nan 0.000 0.593 17 L N 1.599 122.772 121.223 -0.083 0.000 2.395 17 L HA -0.049 4.291 4.340 -0.000 0.000 0.218 17 L C 2.140 178.995 176.870 -0.025 0.000 1.130 17 L CA 1.023 55.824 54.840 -0.065 0.000 0.826 17 L CB -0.378 41.675 42.059 -0.011 0.000 0.941 17 L HN 0.319 nan 8.230 nan 0.000 0.451 18 N N 1.149 119.845 118.700 -0.007 0.000 2.348 18 N HA -0.213 4.527 4.740 -0.000 0.000 0.185 18 N C 1.412 176.918 175.510 -0.007 0.000 1.019 18 N CA 1.316 54.374 53.050 0.014 0.000 0.880 18 N CB -0.410 38.093 38.487 0.026 0.000 0.965 18 N HN 0.415 nan 8.380 nan 0.000 0.437 19 L N 0.111 121.311 121.223 -0.037 0.000 2.611 19 L HA 0.240 4.580 4.340 -0.000 0.000 0.229 19 L C 0.459 177.299 176.870 -0.051 0.000 1.137 19 L CA -0.636 54.178 54.840 -0.042 0.000 0.901 19 L CB -0.276 41.751 42.059 -0.053 0.000 1.098 19 L HN 0.044 nan 8.230 nan 0.000 0.456 20 L N 1.500 122.690 121.223 -0.055 0.000 2.615 20 L HA 0.107 4.447 4.340 -0.000 0.000 0.284 20 L C 1.268 178.135 176.870 -0.005 0.000 1.237 20 L CA 1.497 56.312 54.840 -0.042 0.000 0.905 20 L CB 0.248 42.299 42.059 -0.013 0.000 1.149 20 L HN 0.372 nan 8.230 nan 0.000 0.499 21 G N 3.066 111.877 108.800 0.019 0.000 2.141 21 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.242 21 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.242 21 G C 0.617 175.530 174.900 0.021 0.000 0.982 21 G CA 0.568 45.685 45.100 0.029 0.000 0.662 21 G HN 0.666 nan 8.290 nan 0.000 0.527 22 Q N -0.926 118.883 119.800 0.015 0.000 2.140 22 Q HA 0.216 4.556 4.340 -0.000 0.000 0.227 22 Q C 0.821 176.833 176.000 0.019 0.000 0.798 22 Q CA 0.123 55.934 55.803 0.013 0.000 0.987 22 Q CB 1.040 29.779 28.738 0.002 0.000 1.161 22 Q HN 0.677 nan 8.270 nan 0.000 0.480 23 R N -0.595 119.925 120.500 0.033 0.000 2.634 23 R HA 0.183 4.523 4.340 -0.000 0.000 0.263 23 R C -1.339 175.026 176.300 0.107 0.000 1.060 23 R CA -0.512 55.618 56.100 0.050 0.000 0.898 23 R CB 0.499 30.815 30.300 0.027 0.000 1.253 23 R HN 0.051 nan 8.270 nan 0.000 0.461 24 Q N 0.499 120.368 119.800 0.115 0.000 2.431 24 Q HA -0.145 4.195 4.340 -0.000 0.000 0.344 24 Q C -1.709 174.396 176.000 0.176 0.000 1.384 24 Q CA 0.633 56.530 55.803 0.158 0.000 0.984 24 Q CB -1.054 27.840 28.738 0.261 0.000 1.204 24 Q HN 0.558 nan 8.270 nan 0.000 0.392 25 P HA -0.227 nan 4.420 nan 0.000 0.216 25 P C 1.343 178.680 177.300 0.063 0.000 1.153 25 P CA 2.124 65.280 63.100 0.094 0.000 0.848 25 P CB 0.003 31.738 31.700 0.059 0.000 0.787 26 E N 0.014 120.236 120.200 0.036 0.000 2.267 26 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 26 E C 1.938 178.517 176.600 -0.035 0.000 0.998 26 E CA 1.368 57.770 56.400 0.005 0.000 0.830 26 E CB -1.335 28.366 29.700 0.001 0.000 0.751 26 E HN 0.327 nan 8.360 nan 0.000 0.491 27 I N -2.490 118.043 120.570 -0.062 0.000 2.729 27 I HA 0.059 4.229 4.170 -0.000 0.000 0.256 27 I C 1.817 177.723 176.117 -0.352 0.000 1.115 27 I CA 0.538 61.685 61.300 -0.255 0.000 1.446 27 I CB 0.414 38.189 38.000 -0.376 0.000 1.176 27 I HN 0.282 nan 8.210 nan 0.000 0.446 28 Y N 0.830 121.151 120.300 0.036 0.000 2.442 28 Y HA 0.438 4.988 4.550 -0.000 0.000 0.250 28 Y C 1.225 177.150 175.900 0.042 0.000 1.113 28 Y CA 0.309 58.437 58.100 0.047 0.000 1.273 28 Y CB 0.496 38.986 38.460 0.050 0.000 1.138 28 Y HN 0.195 nan 8.280 nan 0.000 0.522 29 G N 0.431 109.320 108.800 0.148 0.000 2.685 29 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.387 29 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.387 29 G C 0.415 175.368 174.900 0.087 0.000 1.324 29 G CA -0.150 45.006 45.100 0.093 0.000 0.878 29 G HN 0.397 nan 8.290 nan 0.000 0.527 30 S N -0.792 114.941 115.700 0.055 0.000 2.578 30 S HA 0.354 4.824 4.470 -0.000 0.000 0.231 30 S C 0.102 174.717 174.600 0.025 0.000 0.994 30 S CA 0.510 58.733 58.200 0.039 0.000 0.956 30 S CB 0.509 63.726 63.200 0.027 0.000 0.870 30 S HN 0.644 nan 8.310 nan 0.000 0.494 31 D N 3.589 124.004 120.400 0.025 0.000 2.339 31 D HA 0.326 4.966 4.640 -0.000 0.000 0.245 31 D C 0.697 176.997 176.300 0.001 0.000 1.115 31 D CA 0.378 54.380 54.000 0.004 0.000 0.917 31 D CB 1.608 42.407 40.800 -0.002 0.000 1.192 31 D HN 0.449 nan 8.370 nan 0.000 0.428 32 T N -1.345 113.197 114.554 -0.020 0.000 2.897 32 T HA 0.190 4.540 4.350 -0.000 0.000 0.278 32 T C 1.215 175.891 174.700 -0.040 0.000 0.981 32 T CA -0.779 61.308 62.100 -0.022 0.000 0.973 32 T CB 0.875 69.728 68.868 -0.026 0.000 1.092 32 T HN 0.090 nan 8.240 nan 0.000 0.543 33 L N 1.097 122.308 121.223 -0.019 0.000 2.083 33 L HA 0.142 4.482 4.340 -0.000 0.000 0.209 33 L C 2.802 179.605 176.870 -0.113 0.000 1.083 33 L CA 2.207 57.048 54.840 0.002 0.000 0.752 33 L CB -1.491 40.622 42.059 0.090 0.000 0.899 33 L HN 0.945 nan 8.230 nan 0.000 0.433 34 A N -1.022 121.730 122.820 -0.113 0.000 1.933 34 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 34 A C 1.975 179.433 177.584 -0.211 0.000 1.175 34 A CA 1.801 53.730 52.037 -0.181 0.000 0.628 34 A CB -0.667 18.268 19.000 -0.108 0.000 0.814 34 A HN 0.486 nan 8.150 nan 0.000 0.444 35 D N -0.203 120.108 120.400 -0.148 0.000 2.144 35 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 35 D C 2.045 178.233 176.300 -0.187 0.000 0.984 35 D CA 1.467 55.386 54.000 -0.135 0.000 0.834 35 D CB -0.346 40.404 40.800 -0.083 0.000 0.955 35 D HN 0.255 nan 8.370 nan 0.000 0.465 36 V N 1.003 120.778 119.914 -0.233 0.000 2.379 36 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 36 V C 2.471 178.315 176.094 -0.417 0.000 1.044 36 V CA 1.586 63.710 62.300 -0.292 0.000 1.036 36 V CB -0.429 31.187 31.823 -0.345 0.000 0.664 36 V HN 0.202 nan 8.190 nan 0.000 0.453 37 E N 0.637 120.384 120.200 -0.756 0.000 2.058 37 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 37 E C 2.217 178.541 176.600 -0.462 0.000 0.997 37 E CA 1.555 57.305 56.400 -1.083 0.000 0.801 37 E CB -0.261 28.632 29.700 -1.345 0.000 0.746 37 E HN 0.549 nan 8.360 nan 0.000 0.450 38 A N 1.018 123.645 122.820 -0.322 0.000 1.933 38 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 38 A C 2.225 179.732 177.584 -0.128 0.000 1.175 38 A CA 1.218 53.145 52.037 -0.184 0.000 0.628 38 A CB -0.656 18.259 19.000 -0.141 0.000 0.814 38 A HN 0.344 nan 8.150 nan 0.000 0.444 39 L N -0.964 120.183 121.223 -0.128 0.000 2.083 39 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 39 L C 2.656 179.507 176.870 -0.031 0.000 1.083 39 L CA 1.200 55.999 54.840 -0.068 0.000 0.752 39 L CB -0.584 41.438 42.059 -0.062 0.000 0.899 39 L HN 0.499 nan 8.230 nan 0.000 0.433 40 C N -1.309 117.965 119.300 -0.044 0.000 2.440 40 C HA -0.090 4.370 4.460 -0.000 0.000 0.278 40 C C 2.803 177.810 174.990 0.029 0.000 1.295 40 C CA 0.194 59.235 59.018 0.038 0.000 1.738 40 C CB -0.374 27.431 27.740 0.108 0.000 1.987 40 C HN 0.324 nan 8.230 nan 0.000 0.492 41 V N 1.253 121.151 119.914 -0.026 0.000 2.343 41 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 41 V C 2.506 178.602 176.094 0.002 0.000 1.051 41 V CA 2.253 64.544 62.300 -0.015 0.000 1.036 41 V CB -0.614 31.177 31.823 -0.053 0.000 0.654 41 V HN 0.588 nan 8.190 nan 0.000 0.451 42 K N 0.342 120.737 120.400 -0.008 0.000 2.026 42 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 42 K C 2.185 178.801 176.600 0.026 0.000 1.048 42 K CA 1.600 57.887 56.287 -0.000 0.000 0.929 42 K CB -0.435 32.058 32.500 -0.012 0.000 0.713 42 K HN 0.388 nan 8.250 nan 0.000 0.439 43 A N 0.861 123.712 122.820 0.051 0.000 1.908 43 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 43 A C 2.331 180.009 177.584 0.156 0.000 1.181 43 A CA 1.982 54.082 52.037 0.104 0.000 0.627 43 A CB -0.912 18.160 19.000 0.120 0.000 0.818 43 A HN 0.505 nan 8.150 nan 0.000 0.445 44 A N -0.405 122.490 122.820 0.126 0.000 1.968 44 A HA 0.266 4.586 4.320 -0.000 0.000 0.217 44 A C 2.439 180.094 177.584 0.118 0.000 1.169 44 A CA 1.721 53.846 52.037 0.146 0.000 0.638 44 A CB -0.837 18.225 19.000 0.103 0.000 0.812 44 A HN 1.014 nan 8.150 nan 0.000 0.446 45 A N -0.022 122.834 122.820 0.060 0.000 1.969 45 A HA 0.203 4.523 4.320 -0.000 0.000 0.218 45 A C 2.401 179.983 177.584 -0.003 0.000 1.169 45 A CA 1.728 53.781 52.037 0.027 0.000 0.635 45 A CB -0.863 18.141 19.000 0.007 0.000 0.810 45 A HN 1.043 nan 8.150 nan 0.000 0.445 46 A N -1.394 121.401 122.820 -0.041 0.000 2.076 46 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 46 A C 1.769 179.184 177.584 -0.281 0.000 1.160 46 A CA 1.465 53.401 52.037 -0.168 0.000 0.653 46 A CB -0.702 18.157 19.000 -0.236 0.000 0.801 46 A HN 0.687 nan 8.150 nan 0.000 0.455 47 H N -1.956 117.127 119.070 0.022 0.000 2.652 47 H HA 0.285 4.841 4.556 -0.000 0.000 0.274 47 H C 1.473 176.811 175.328 0.017 0.000 1.021 47 H CA 0.604 56.665 56.048 0.022 0.000 1.187 47 H CB 0.398 30.177 29.762 0.028 0.000 1.505 47 H HN 0.622 nan 8.280 nan 0.000 0.530 48 G N 0.751 109.602 108.800 0.084 0.000 2.141 48 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.231 48 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.231 48 G C 0.588 175.523 174.900 0.058 0.000 0.984 48 G CA 0.106 45.239 45.100 0.055 0.000 0.660 48 G HN 0.712 nan 8.290 nan 0.000 0.525 49 G N -1.232 107.613 108.800 0.076 0.000 2.932 49 G HA2 0.970 4.930 3.960 -0.000 0.000 0.283 49 G HA3 0.970 4.930 3.960 -0.000 0.000 0.283 49 G C -0.035 174.894 174.900 0.049 0.000 1.336 49 G CA 0.601 45.736 45.100 0.059 0.000 1.056 49 G HN 1.302 nan 8.290 nan 0.000 0.522 50 T N -3.098 111.481 114.554 0.042 0.000 2.887 50 T HA 0.745 5.095 4.350 -0.000 0.000 0.292 50 T C -0.397 174.338 174.700 0.058 0.000 1.087 50 T CA -0.348 61.775 62.100 0.038 0.000 1.009 50 T CB 1.357 70.235 68.868 0.017 0.000 1.203 50 T HN 1.537 nan 8.240 nan 0.000 0.518 51 V N -1.757 118.197 119.914 0.066 0.000 3.001 51 V HA 0.857 4.977 4.120 -0.000 0.000 0.314 51 V C -1.708 174.449 176.094 0.105 0.000 1.099 51 V CA -0.879 61.483 62.300 0.104 0.000 0.989 51 V CB 2.013 33.916 31.823 0.134 0.000 1.040 51 V HN 1.031 nan 8.190 nan 0.000 0.434 52 D N 1.932 122.413 120.400 0.135 0.000 2.469 52 D HA 0.398 5.038 4.640 -0.000 0.000 0.251 52 D C -1.669 174.683 176.300 0.088 0.000 1.173 52 D CA -0.217 53.846 54.000 0.104 0.000 0.882 52 D CB 1.393 42.293 40.800 0.167 0.000 1.129 52 D HN 0.592 nan 8.370 nan 0.000 0.549 53 F N 4.277 124.186 119.950 -0.068 0.000 2.411 53 F HA 0.517 5.044 4.527 -0.000 0.000 0.352 53 F C -0.184 175.547 175.800 -0.116 0.000 1.123 53 F CA -0.463 57.496 58.000 -0.068 0.000 1.044 53 F CB 0.661 39.628 39.000 -0.054 0.000 1.135 53 F HN 0.169 nan 8.300 nan 0.000 0.461 54 R N 4.104 124.392 120.500 -0.352 0.000 2.837 54 R HA 0.468 4.808 4.340 -0.000 0.000 0.271 54 R C -1.490 174.718 176.300 -0.153 0.000 0.993 54 R CA -1.220 54.715 56.100 -0.276 0.000 0.931 54 R CB 2.360 32.282 30.300 -0.631 0.000 1.206 54 R HN 0.492 nan 8.270 nan 0.000 0.474 55 Q N 1.369 121.226 119.800 0.096 0.000 2.331 55 Q HA 0.476 4.816 4.340 -0.000 0.000 0.272 55 Q C -1.696 174.502 176.000 0.330 0.000 1.062 55 Q CA -0.256 55.647 55.803 0.167 0.000 0.806 55 Q CB 2.708 31.508 28.738 0.103 0.000 1.312 55 Q HN 0.639 nan 8.270 nan 0.000 0.431 56 S N 2.384 118.233 115.700 0.248 0.000 2.556 56 S HA 0.482 4.952 4.470 -0.000 0.000 0.271 56 S C -0.484 174.178 174.600 0.102 0.000 1.135 56 S CA -0.469 57.831 58.200 0.165 0.000 0.858 56 S CB 1.007 64.185 63.200 -0.036 0.000 1.114 56 S HN 0.679 nan 8.310 nan 0.000 0.468 57 N N 1.405 120.152 118.700 0.079 0.000 2.280 57 N HA 0.131 4.871 4.740 -0.000 0.000 0.192 57 N C -0.657 174.798 175.510 -0.092 0.000 1.109 57 N CA 0.307 53.329 53.050 -0.046 0.000 0.855 57 N CB 0.041 38.438 38.487 -0.150 0.000 0.974 57 N HN 0.571 nan 8.380 nan 0.000 0.482 58 H N 0.476 119.579 119.070 0.055 0.000 2.504 58 H HA 0.100 4.656 4.556 0.000 0.000 0.322 58 H C 0.815 176.064 175.328 -0.132 0.000 1.055 58 H CA -0.228 55.807 56.048 -0.023 0.000 1.231 58 H CB 2.219 31.902 29.762 -0.132 0.000 1.417 58 H HN 0.190 nan 8.280 nan 0.000 0.472 59 E N 3.228 123.285 120.200 -0.238 0.000 2.070 59 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 59 E C 1.954 178.349 176.600 -0.343 0.000 1.004 59 E CA 1.470 57.521 56.400 -0.582 0.000 0.805 59 E CB -0.104 29.076 29.700 -0.867 0.000 0.744 59 E HN 0.894 nan 8.360 nan 0.000 0.451 60 G N 0.331 108.981 108.800 -0.251 0.000 2.448 60 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 60 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 60 G C 1.386 176.097 174.900 -0.315 0.000 1.135 60 G CA 0.723 45.678 45.100 -0.242 0.000 0.784 60 G HN 0.403 nan 8.290 nan 0.000 0.543 61 E N -0.032 119.948 120.200 -0.368 0.000 2.107 61 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 61 E C 2.381 178.474 176.600 -0.845 0.000 0.982 61 E CA 0.204 56.210 56.400 -0.656 0.000 0.809 61 E CB -0.160 29.119 29.700 -0.701 0.000 0.756 61 E HN 0.433 nan 8.360 nan 0.000 0.459 62 L N 0.251 121.166 121.223 -0.514 0.000 2.046 62 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 62 L C 2.491 179.219 176.870 -0.236 0.000 1.077 62 L CA 0.672 55.339 54.840 -0.289 0.000 0.747 62 L CB -0.343 41.646 42.059 -0.116 0.000 0.896 62 L HN 0.104 nan 8.230 nan 0.000 0.432 63 V N -0.162 119.567 119.914 -0.307 0.000 2.287 63 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 63 V C 2.153 177.927 176.094 -0.533 0.000 1.053 63 V CA 1.972 64.045 62.300 -0.378 0.000 1.027 63 V CB -0.509 31.096 31.823 -0.362 0.000 0.646 63 V HN 0.444 nan 8.190 nan 0.000 0.447 64 D N -1.084 119.069 120.400 -0.412 0.000 2.117 64 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 64 D C 1.953 178.253 176.300 0.000 0.000 0.987 64 D CA 1.204 55.056 54.000 -0.246 0.000 0.829 64 D CB -0.242 40.438 40.800 -0.199 0.000 0.961 64 D HN 0.523 nan 8.370 nan 0.000 0.460 65 W N 0.959 122.182 121.300 -0.127 0.000 2.402 65 W HA 0.064 4.724 4.660 0.000 0.000 0.286 65 W C 2.327 178.781 176.519 -0.108 0.000 1.221 65 W CA -0.127 57.159 57.345 -0.098 0.000 1.257 65 W CB -1.052 28.349 29.460 -0.098 0.000 1.120 65 W HN 0.020 nan 8.180 nan 0.000 0.551 66 I N -0.920 119.701 120.570 0.086 0.000 2.394 66 I HA -0.304 3.866 4.170 -0.000 0.000 0.251 66 I C 2.273 178.475 176.117 0.143 0.000 1.136 66 I CA 1.404 62.735 61.300 0.052 0.000 1.425 66 I CB -0.558 37.443 38.000 0.003 0.000 1.079 66 I HN 0.043 nan 8.210 nan 0.000 0.425 67 H N -0.352 118.750 119.070 0.054 0.000 2.387 67 H HA -0.194 4.362 4.556 0.000 0.000 0.299 67 H C 2.158 177.524 175.328 0.064 0.000 1.090 67 H CA 1.176 57.252 56.048 0.047 0.000 1.332 67 H CB 0.124 29.908 29.762 0.037 0.000 1.386 67 H HN 0.383 nan 8.280 nan 0.000 0.516 68 E N 1.056 121.386 120.200 0.216 0.000 2.106 68 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 68 E C 2.357 179.053 176.600 0.159 0.000 0.984 68 E CA 0.703 57.206 56.400 0.172 0.000 0.806 68 E CB -0.002 29.801 29.700 0.172 0.000 0.750 68 E HN 0.449 nan 8.360 nan 0.000 0.458 69 A N 1.256 124.113 122.820 0.062 0.000 1.969 69 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 69 A C 2.101 179.772 177.584 0.145 0.000 1.169 69 A CA 1.156 53.208 52.037 0.026 0.000 0.635 69 A CB -0.405 18.517 19.000 -0.129 0.000 0.810 69 A HN 0.182 nan 8.150 nan 0.000 0.445 70 R N -0.655 119.914 120.500 0.116 0.000 2.159 70 R HA -0.056 4.284 4.340 -0.000 0.000 0.237 70 R C 1.580 177.935 176.300 0.091 0.000 1.131 70 R CA 1.456 57.612 56.100 0.093 0.000 0.982 70 R CB -0.350 29.993 30.300 0.071 0.000 0.868 70 R HN 0.550 nan 8.270 nan 0.000 0.453 71 L N -0.693 120.596 121.223 0.110 0.000 2.408 71 L HA 0.078 4.418 4.340 -0.000 0.000 0.215 71 L C 1.186 178.106 176.870 0.083 0.000 1.081 71 L CA 0.542 55.431 54.840 0.082 0.000 0.840 71 L CB 0.057 42.159 42.059 0.071 0.000 1.002 71 L HN 0.126 nan 8.230 nan 0.000 0.468 72 N N -1.775 117.016 118.700 0.151 0.000 2.159 72 N HA 0.143 4.883 4.740 -0.000 0.000 0.217 72 N C -0.402 175.031 175.510 -0.128 0.000 1.223 72 N CA 0.040 53.112 53.050 0.037 0.000 0.896 72 N CB 1.021 39.516 38.487 0.014 0.000 1.064 72 N HN 0.307 nan 8.380 nan 0.000 0.518 73 H N -0.944 118.135 119.070 0.016 0.000 2.907 73 H HA 0.265 4.821 4.556 0.000 0.000 0.361 73 H C 0.901 176.239 175.328 0.016 0.000 1.194 73 H CA -0.936 55.120 56.048 0.013 0.000 1.152 73 H CB 1.217 30.986 29.762 0.012 0.000 1.867 73 H HN 0.062 nan 8.280 nan 0.000 0.561 74 C N -1.028 118.351 119.300 0.131 0.000 2.799 74 C HA 0.771 5.231 4.460 -0.000 0.000 0.267 74 C C 0.944 175.976 174.990 0.070 0.000 1.257 74 C CA 0.432 59.495 59.018 0.074 0.000 1.702 74 C CB -0.972 26.794 27.740 0.043 0.000 1.934 74 C HN 0.924 nan 8.230 nan 0.000 0.594 75 G N -0.045 108.808 108.800 0.089 0.000 2.349 75 G HA2 0.536 4.496 3.960 -0.000 0.000 0.294 75 G HA3 0.536 4.496 3.960 -0.000 0.000 0.294 75 G C -1.981 172.950 174.900 0.050 0.000 1.380 75 G CA -0.639 44.496 45.100 0.058 0.000 0.811 75 G HN 0.253 nan 8.290 nan 0.000 0.519 76 I N 0.130 120.716 120.570 0.027 0.000 2.533 76 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 76 I C -0.581 175.538 176.117 0.004 0.000 1.056 76 I CA -1.127 60.178 61.300 0.007 0.000 1.057 76 I CB 2.387 40.385 38.000 -0.004 0.000 1.240 76 I HN 0.246 nan 8.210 nan 0.000 0.423 77 V N 6.991 126.909 119.914 0.005 0.000 2.398 77 V HA 0.498 4.618 4.120 -0.000 0.000 0.286 77 V C -0.324 175.749 176.094 -0.035 0.000 1.026 77 V CA -0.524 61.771 62.300 -0.009 0.000 0.868 77 V CB 2.068 33.914 31.823 0.038 0.000 0.982 77 V HN 0.519 nan 8.190 nan 0.000 0.443 78 I N 4.611 125.134 120.570 -0.078 0.000 2.499 78 I HA 0.520 4.690 4.170 -0.000 0.000 0.288 78 I C -0.934 175.082 176.117 -0.168 0.000 1.048 78 I CA -0.489 60.760 61.300 -0.085 0.000 1.062 78 I CB 1.916 39.887 38.000 -0.048 0.000 1.238 78 I HN 0.592 nan 8.210 nan 0.000 0.426 79 N N 9.122 127.739 118.700 -0.139 0.000 2.707 79 N HA 0.447 5.187 4.740 -0.000 0.000 0.235 79 N C -2.295 173.175 175.510 -0.067 0.000 1.028 79 N CA -2.443 50.497 53.050 -0.183 0.000 0.906 79 N CB 1.438 39.864 38.487 -0.101 0.000 1.131 79 N HN 0.312 nan 8.380 nan 0.000 0.509 80 P HA 0.122 nan 4.420 nan 0.000 0.245 80 P C 0.530 177.848 177.300 0.029 0.000 1.212 80 P CA 0.416 63.536 63.100 0.034 0.000 0.774 80 P CB 0.165 31.898 31.700 0.054 0.000 0.999 81 A N 0.932 123.767 122.820 0.025 0.000 5.481 81 A HA -0.330 3.990 4.320 -0.000 0.000 0.318 81 A C 2.079 179.650 177.584 -0.022 0.000 1.837 81 A CA 2.034 54.091 52.037 0.034 0.000 0.717 81 A CB -2.128 16.855 19.000 -0.028 0.000 1.349 81 A HN 0.282 nan 8.150 nan 0.000 0.388 82 A N -2.477 120.291 122.820 -0.087 0.000 1.978 82 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 82 A C 1.887 179.462 177.584 -0.015 0.000 1.170 82 A CA 2.340 54.364 52.037 -0.021 0.000 0.636 82 A CB -0.852 18.067 19.000 -0.135 0.000 0.810 82 A HN 0.997 nan 8.150 nan 0.000 0.448 83 Y N 0.572 120.882 120.300 0.017 0.000 2.497 83 Y HA -0.169 4.381 4.550 -0.000 0.000 0.292 83 Y C 2.811 178.705 175.900 -0.010 0.000 1.137 83 Y CA 0.412 58.519 58.100 0.012 0.000 1.285 83 Y CB -0.185 38.270 38.460 -0.008 0.000 0.991 83 Y HN 0.315 nan 8.280 nan 0.000 0.556 84 S N -0.595 115.098 115.700 -0.011 0.000 2.380 84 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 84 S C 1.270 175.779 174.600 -0.151 0.000 1.043 84 S CA 1.627 59.728 58.200 -0.165 0.000 1.038 84 S CB -0.394 62.549 63.200 -0.429 0.000 0.872 84 S HN 0.594 nan 8.310 nan 0.000 0.456 85 H N 0.242 119.448 119.070 0.225 0.000 2.553 85 H HA 0.192 4.748 4.556 0.000 0.000 0.265 85 H C 1.980 177.527 175.328 0.365 0.000 0.964 85 H CA 1.488 57.679 56.048 0.238 0.000 1.156 85 H CB -0.110 29.787 29.762 0.226 0.000 1.411 85 H HN 0.649 nan 8.280 nan 0.000 0.558 86 T N -3.816 111.011 114.554 0.456 0.000 2.993 86 T HA 0.107 4.457 4.350 -0.000 0.000 0.260 86 T C 0.868 175.710 174.700 0.236 0.000 0.939 86 T CA -0.237 62.104 62.100 0.402 0.000 0.886 86 T CB 0.041 69.078 68.868 0.282 0.000 1.209 86 T HN 0.030 nan 8.240 nan 0.000 0.518 87 S N 1.625 117.438 115.700 0.188 0.000 2.464 87 S HA 0.432 4.902 4.470 -0.000 0.000 0.313 87 S C 1.168 175.632 174.600 -0.226 0.000 1.078 87 S CA -0.576 57.594 58.200 -0.049 0.000 1.096 87 S CB 0.309 63.470 63.200 -0.064 0.000 1.032 87 S HN 0.249 nan 8.310 nan 0.000 0.498 88 V N 5.303 124.958 119.914 -0.433 0.000 2.759 88 V HA -0.105 4.015 4.120 -0.000 0.000 0.256 88 V C 2.589 178.558 176.094 -0.209 0.000 1.080 88 V CA 1.943 63.977 62.300 -0.444 0.000 1.101 88 V CB -1.060 30.502 31.823 -0.436 0.000 0.698 88 V HN 0.896 nan 8.190 nan 0.000 0.477 89 A N 0.019 122.733 122.820 -0.178 0.000 1.930 89 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 89 A C 2.163 179.682 177.584 -0.109 0.000 1.175 89 A CA 1.647 53.604 52.037 -0.134 0.000 0.627 89 A CB -0.410 18.496 19.000 -0.157 0.000 0.815 89 A HN 0.506 nan 8.150 nan 0.000 0.443 90 I N -0.842 119.662 120.570 -0.110 0.000 2.353 90 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 90 I C 2.377 178.480 176.117 -0.024 0.000 1.119 90 I CA 0.829 62.087 61.300 -0.070 0.000 1.417 90 I CB -0.169 37.800 38.000 -0.051 0.000 1.078 90 I HN 0.422 nan 8.210 nan 0.000 0.421 91 L N 0.927 122.141 121.223 -0.015 0.000 1.989 91 L HA -0.258 4.082 4.340 -0.000 0.000 0.211 91 L C 1.904 178.782 176.870 0.014 0.000 1.071 91 L CA 2.107 56.959 54.840 0.021 0.000 0.749 91 L CB -0.850 41.234 42.059 0.041 0.000 0.890 91 L HN 0.157 nan 8.230 nan 0.000 0.431 92 D N -0.165 120.230 120.400 -0.009 0.000 2.178 92 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 92 D C 2.170 178.494 176.300 0.041 0.000 0.980 92 D CA 1.392 55.397 54.000 0.009 0.000 0.842 92 D CB -0.122 40.675 40.800 -0.006 0.000 0.948 92 D HN 0.553 nan 8.370 nan 0.000 0.472 93 A N 0.450 123.295 122.820 0.043 0.000 1.898 93 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 93 A C 2.340 179.979 177.584 0.091 0.000 1.181 93 A CA 0.725 52.825 52.037 0.104 0.000 0.620 93 A CB -0.710 18.298 19.000 0.014 0.000 0.819 93 A HN 0.209 nan 8.150 nan 0.000 0.442 94 L N -0.398 120.855 121.223 0.050 0.000 2.131 94 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 94 L C 2.070 178.967 176.870 0.046 0.000 1.092 94 L CA 1.448 56.315 54.840 0.046 0.000 0.759 94 L CB -0.620 41.460 42.059 0.034 0.000 0.903 94 L HN 0.488 nan 8.230 nan 0.000 0.435 95 N N -0.974 117.751 118.700 0.042 0.000 2.453 95 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 95 N C 1.601 177.130 175.510 0.032 0.000 1.041 95 N CA 1.269 54.340 53.050 0.035 0.000 0.900 95 N CB 0.110 38.616 38.487 0.031 0.000 0.961 95 N HN 0.431 nan 8.380 nan 0.000 0.443 96 T N -2.902 111.676 114.554 0.040 0.000 3.081 96 T HA 0.061 4.411 4.350 -0.000 0.000 0.255 96 T C 0.993 175.709 174.700 0.027 0.000 1.113 96 T CA 0.090 62.205 62.100 0.024 0.000 1.082 96 T CB -0.372 68.502 68.868 0.011 0.000 0.939 96 T HN 0.078 nan 8.240 nan 0.000 0.506 97 C N 3.871 123.196 119.300 0.041 0.000 2.861 97 C HA 0.273 4.733 4.460 -0.000 0.000 0.542 97 C C 0.303 175.311 174.990 0.031 0.000 1.074 97 C CA -1.549 57.494 59.018 0.040 0.000 1.232 97 C CB -2.187 25.582 27.740 0.049 0.000 1.433 97 C HN 0.484 nan 8.230 nan 0.000 0.606 98 D N 1.039 121.453 120.400 0.023 0.000 2.450 98 D HA 0.278 4.918 4.640 -0.000 0.000 0.247 98 D C 1.262 177.574 176.300 0.020 0.000 1.162 98 D CA 1.535 55.547 54.000 0.019 0.000 0.879 98 D CB 0.880 41.688 40.800 0.014 0.000 1.163 98 D HN 0.750 nan 8.370 nan 0.000 0.472 99 G N 1.839 110.651 108.800 0.019 0.000 2.199 99 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 99 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 99 G C 0.256 175.168 174.900 0.021 0.000 0.982 99 G CA -0.077 45.034 45.100 0.018 0.000 0.632 99 G HN 0.471 nan 8.290 nan 0.000 0.529 100 L N 2.753 123.992 121.223 0.026 0.000 2.331 100 L HA 0.619 4.959 4.340 -0.000 0.000 0.278 100 L C -1.834 175.051 176.870 0.025 0.000 1.106 100 L CA -1.990 52.868 54.840 0.030 0.000 0.824 100 L CB 0.659 42.742 42.059 0.039 0.000 1.142 100 L HN -0.058 nan 8.230 nan 0.000 0.443 101 P HA 0.211 nan 4.420 nan 0.000 0.276 101 P C -1.350 175.961 177.300 0.018 0.000 1.235 101 P CA -0.154 62.957 63.100 0.018 0.000 0.772 101 P CB 1.009 32.718 31.700 0.014 0.000 0.871 102 V N 4.637 124.559 119.914 0.014 0.000 2.483 102 V HA 0.333 4.453 4.120 -0.000 0.000 0.297 102 V C -0.160 175.935 176.094 0.001 0.000 1.027 102 V CA -0.639 61.666 62.300 0.009 0.000 0.855 102 V CB 2.313 34.143 31.823 0.011 0.000 0.995 102 V HN 0.212 nan 8.190 nan 0.000 0.424 103 V N 4.013 123.922 119.914 -0.008 0.000 2.448 103 V HA 0.428 4.548 4.120 -0.000 0.000 0.295 103 V C -0.016 176.046 176.094 -0.054 0.000 1.025 103 V CA -0.641 61.648 62.300 -0.019 0.000 0.859 103 V CB 1.853 33.670 31.823 -0.010 0.000 0.988 103 V HN 0.953 nan 8.190 nan 0.000 0.431 104 E N 3.688 123.852 120.200 -0.061 0.000 2.259 104 E HA 0.578 4.928 4.350 -0.000 0.000 0.281 104 E C -1.474 175.003 176.600 -0.206 0.000 1.027 104 E CA -0.317 56.007 56.400 -0.127 0.000 0.838 104 E CB 1.654 31.319 29.700 -0.058 0.000 1.066 104 E HN 0.482 nan 8.360 nan 0.000 0.401 105 V N 5.299 124.980 119.914 -0.389 0.000 2.656 105 V HA 0.322 4.442 4.120 -0.000 0.000 0.307 105 V C -0.750 174.954 176.094 -0.649 0.000 1.051 105 V CA -0.809 61.230 62.300 -0.435 0.000 0.893 105 V CB 1.888 33.354 31.823 -0.594 0.000 0.999 105 V HN 0.709 nan 8.190 nan 0.000 0.426 106 H N 4.383 123.399 119.070 -0.089 0.000 2.589 106 H HA 0.494 5.050 4.556 0.000 0.000 0.351 106 H C 0.653 175.987 175.328 0.011 0.000 1.074 106 H CA -0.494 55.542 56.048 -0.020 0.000 1.203 106 H CB 2.582 32.343 29.762 -0.000 0.000 1.558 106 H HN 0.489 nan 8.280 nan 0.000 0.522 107 I N 1.238 121.916 120.570 0.180 0.000 2.163 107 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 107 I C 1.384 177.556 176.117 0.092 0.000 1.081 107 I CA 0.954 62.357 61.300 0.173 0.000 1.353 107 I CB 0.056 38.234 38.000 0.296 0.000 1.054 107 I HN 0.436 nan 8.210 nan 0.000 0.407 108 S N 1.006 116.731 115.700 0.041 0.000 2.645 108 S HA 0.112 4.582 4.470 -0.000 0.000 0.266 108 S C 0.132 174.718 174.600 -0.023 0.000 1.258 108 S CA -0.696 57.455 58.200 -0.081 0.000 0.990 108 S CB 1.007 64.052 63.200 -0.260 0.000 0.967 108 S HN 0.249 nan 8.310 nan 0.000 0.556 109 N N 1.161 119.829 118.700 -0.053 0.000 2.645 109 N HA 0.157 4.897 4.740 -0.000 0.000 0.233 109 N C 1.041 176.478 175.510 -0.121 0.000 1.058 109 N CA -0.931 52.100 53.050 -0.032 0.000 0.942 109 N CB -0.313 38.174 38.487 0.000 0.000 1.210 109 N HN 0.769 nan 8.380 nan 0.000 0.512 110 I N 0.073 120.502 120.570 -0.234 0.000 2.657 110 I HA -0.184 3.986 4.170 -0.000 0.000 0.261 110 I C 0.846 176.713 176.117 -0.418 0.000 1.212 110 I CA 1.102 62.195 61.300 -0.344 0.000 1.453 110 I CB -0.306 37.418 38.000 -0.459 0.000 1.092 110 I HN 0.358 nan 8.210 nan 0.000 0.452 111 H N 1.405 120.351 119.070 -0.206 0.000 2.555 111 H HA 0.097 4.653 4.556 -0.000 0.000 0.269 111 H C 1.171 176.268 175.328 -0.385 0.000 0.988 111 H CA 0.750 56.541 56.048 -0.427 0.000 1.178 111 H CB 0.071 29.645 29.762 -0.313 0.000 1.373 111 H HN 0.657 nan 8.280 nan 0.000 0.588 112 Q N 0.265 119.995 119.800 -0.116 0.000 2.219 112 Q HA 0.181 4.521 4.340 -0.000 0.000 0.209 112 Q C 0.580 176.563 176.000 -0.029 0.000 0.854 112 Q CA -0.086 55.682 55.803 -0.059 0.000 0.960 112 Q CB 1.159 29.869 28.738 -0.048 0.000 1.116 112 Q HN 0.318 nan 8.270 nan 0.000 0.500 113 R N 0.347 120.837 120.500 -0.017 0.000 3.107 113 R HA 0.303 4.643 4.340 -0.000 0.000 0.220 113 R C -0.390 175.856 176.300 -0.089 0.000 1.602 113 R CA -0.915 55.140 56.100 -0.075 0.000 1.005 113 R CB 0.476 30.685 30.300 -0.153 0.000 2.057 113 R HN 0.003 nan 8.270 nan 0.000 0.531 114 E N 1.784 121.783 120.200 -0.336 0.000 2.442 114 E HA -0.047 4.303 4.350 -0.000 0.000 0.262 114 E C -1.886 174.216 176.600 -0.830 0.000 1.004 114 E CA -0.676 55.390 56.400 -0.557 0.000 0.928 114 E CB 0.148 29.314 29.700 -0.889 0.000 0.937 114 E HN 0.249 nan 8.360 nan 0.000 0.446 115 P HA -0.208 nan 4.420 nan 0.000 0.217 115 P C 0.712 177.591 177.300 -0.702 0.000 1.148 115 P CA 1.175 63.654 63.100 -1.034 0.000 0.828 115 P CB -0.044 31.388 31.700 -0.445 0.000 0.783 116 F N -1.138 118.604 119.950 -0.346 0.000 2.546 116 F HA 0.060 4.587 4.527 -0.000 0.000 0.298 116 F C 1.655 177.223 175.800 -0.386 0.000 1.120 116 F CA 0.512 58.357 58.000 -0.257 0.000 1.456 116 F CB -1.209 37.691 39.000 -0.167 0.000 1.088 116 F HN -0.221 nan 8.300 nan 0.000 0.572 117 R N -0.254 119.754 120.500 -0.820 0.000 2.297 117 R HA 0.084 4.424 4.340 -0.000 0.000 0.197 117 R C 1.382 177.498 176.300 -0.306 0.000 0.943 117 R CA 0.489 56.066 56.100 -0.872 0.000 1.038 117 R CB -0.641 29.253 30.300 -0.678 0.000 0.957 117 R HN 0.547 nan 8.270 nan 0.000 0.484 118 H N -1.054 117.847 119.070 -0.282 0.000 2.495 118 H HA -0.029 4.527 4.556 0.000 0.000 0.287 118 H C 0.607 175.935 175.328 -0.001 0.000 1.033 118 H CA 0.316 56.281 56.048 -0.140 0.000 1.307 118 H CB 0.223 29.966 29.762 -0.031 0.000 1.401 118 H HN 0.128 nan 8.280 nan 0.000 0.555 119 H N 0.566 119.676 119.070 0.066 0.000 2.457 119 H HA 0.310 4.866 4.556 0.000 0.000 0.335 119 H C -0.992 174.397 175.328 0.101 0.000 1.115 119 H CA -0.288 55.785 56.048 0.043 0.000 1.219 119 H CB 1.886 31.623 29.762 -0.042 0.000 1.471 119 H HN 0.029 nan 8.280 nan 0.000 0.491 120 S N 4.323 119.576 115.700 -0.745 0.000 2.594 120 S HA 0.199 4.669 4.470 -0.000 0.000 0.296 120 S C 0.080 174.304 174.600 -0.626 0.000 1.124 120 S CA -0.624 57.276 58.200 -0.499 0.000 1.011 120 S CB 0.596 63.695 63.200 -0.169 0.000 1.016 120 S HN 0.645 nan 8.310 nan 0.000 0.485 121 Y N 3.133 123.292 120.300 -0.236 0.000 2.293 121 Y HA -0.070 4.480 4.550 -0.000 0.000 0.291 121 Y C 2.287 178.169 175.900 -0.031 0.000 1.137 121 Y CA 1.136 59.210 58.100 -0.043 0.000 1.202 121 Y CB 0.067 38.571 38.460 0.073 0.000 0.990 121 Y HN 0.594 nan 8.280 nan 0.000 0.537 122 V N -1.305 118.672 119.914 0.105 0.000 2.515 122 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 122 V C 2.095 178.216 176.094 0.046 0.000 1.058 122 V CA 1.936 64.280 62.300 0.073 0.000 1.064 122 V CB -0.636 31.219 31.823 0.053 0.000 0.675 122 V HN 0.318 nan 8.190 nan 0.000 0.461 123 S N -0.509 115.202 115.700 0.017 0.000 2.440 123 S HA -0.256 4.214 4.470 -0.000 0.000 0.238 123 S C 1.933 176.551 174.600 0.031 0.000 1.010 123 S CA 1.266 59.478 58.200 0.020 0.000 0.972 123 S CB -0.272 62.928 63.200 -0.001 0.000 0.774 123 S HN 0.686 nan 8.310 nan 0.000 0.501 124 Q N 0.020 119.847 119.800 0.045 0.000 2.230 124 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 124 Q C 2.265 178.299 176.000 0.056 0.000 0.963 124 Q CA 0.957 56.798 55.803 0.063 0.000 0.866 124 Q CB 0.003 28.802 28.738 0.103 0.000 0.931 124 Q HN 0.259 nan 8.270 nan 0.000 0.452 125 R N 0.487 121.019 120.500 0.053 0.000 2.195 125 R HA 0.214 4.554 4.340 -0.000 0.000 0.197 125 R C -0.031 176.288 176.300 0.033 0.000 0.990 125 R CA 0.612 56.737 56.100 0.043 0.000 1.048 125 R CB -0.011 30.317 30.300 0.046 0.000 0.997 125 R HN 0.064 nan 8.270 nan 0.000 0.502 126 A N 1.335 124.173 122.820 0.030 0.000 2.511 126 A HA 0.066 4.386 4.320 -0.000 0.000 0.242 126 A C 0.217 177.813 177.584 0.019 0.000 1.069 126 A CA 0.188 52.237 52.037 0.021 0.000 0.763 126 A CB 0.146 19.156 19.000 0.017 0.000 1.001 126 A HN 0.483 nan 8.150 nan 0.000 0.498 127 D N 1.840 122.249 120.400 0.014 0.000 2.097 127 D HA -0.018 4.622 4.640 -0.000 0.000 0.197 127 D C 1.007 177.313 176.300 0.010 0.000 0.984 127 D CA 1.985 55.992 54.000 0.012 0.000 0.826 127 D CB 0.089 40.894 40.800 0.009 0.000 0.973 127 D HN 0.671 nan 8.370 nan 0.000 0.460 128 G N -0.375 108.430 108.800 0.009 0.000 2.563 128 G HA2 0.511 4.471 3.960 -0.000 0.000 0.302 128 G HA3 0.511 4.471 3.960 -0.000 0.000 0.302 128 G C -1.296 173.614 174.900 0.015 0.000 1.301 128 G CA -0.378 44.728 45.100 0.010 0.000 0.965 128 G HN -0.034 nan 8.290 nan 0.000 0.480 129 V N 0.685 120.616 119.914 0.028 0.000 2.577 129 V HA 0.570 4.690 4.120 -0.000 0.000 0.303 129 V C -0.576 175.557 176.094 0.065 0.000 1.042 129 V CA -0.710 61.620 62.300 0.051 0.000 0.872 129 V CB 1.700 33.571 31.823 0.081 0.000 0.998 129 V HN 0.593 nan 8.190 nan 0.000 0.423 130 V N 3.616 123.570 119.914 0.066 0.000 2.444 130 V HA 0.902 5.022 4.120 -0.000 0.000 0.294 130 V C 0.086 176.249 176.094 0.116 0.000 1.022 130 V CA -0.342 62.014 62.300 0.094 0.000 0.850 130 V CB 1.729 33.615 31.823 0.105 0.000 0.992 130 V HN 1.050 nan 8.190 nan 0.000 0.426 131 A N 3.102 126.010 122.820 0.147 0.000 2.393 131 A HA 0.787 5.107 4.320 -0.000 0.000 0.306 131 A C 0.773 178.431 177.584 0.122 0.000 1.050 131 A CA 0.006 52.142 52.037 0.164 0.000 0.724 131 A CB 1.572 20.685 19.000 0.189 0.000 1.248 131 A HN 2.054 nan 8.150 nan 0.000 0.424 132 G N 0.024 108.883 108.800 0.098 0.000 2.153 132 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.252 132 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.252 132 G C 0.646 175.590 174.900 0.073 0.000 0.994 132 G CA 0.494 45.633 45.100 0.065 0.000 0.698 132 G HN 1.254 nan 8.290 nan 0.000 0.521 133 C N 1.292 120.648 119.300 0.094 0.000 2.480 133 C HA 0.596 5.056 4.460 -0.000 0.000 0.317 133 C C 2.064 177.081 174.990 0.044 0.000 1.300 133 C CA 0.221 59.298 59.018 0.098 0.000 1.706 133 C CB -1.578 26.270 27.740 0.180 0.000 1.840 133 C HN 1.863 nan 8.230 nan 0.000 0.596 134 G N 1.383 110.216 108.800 0.055 0.000 2.633 134 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.263 134 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.263 134 G C 0.810 175.767 174.900 0.095 0.000 1.310 134 G CA 0.508 45.648 45.100 0.066 0.000 0.914 134 G HN 1.024 nan 8.290 nan 0.000 0.569 135 V N -1.998 117.985 119.914 0.115 0.000 2.913 135 V HA -0.053 4.067 4.120 -0.000 0.000 0.260 135 V C 2.455 178.613 176.094 0.106 0.000 1.098 135 V CA 2.891 65.305 62.300 0.190 0.000 1.121 135 V CB -0.577 31.300 31.823 0.091 0.000 0.714 135 V HN 0.863 nan 8.190 nan 0.000 0.487 136 Q N 1.316 121.080 119.800 -0.060 0.000 2.234 136 Q HA -0.099 4.241 4.340 -0.000 0.000 0.206 136 Q C 2.168 177.849 176.000 -0.532 0.000 0.980 136 Q CA 1.828 57.458 55.803 -0.288 0.000 0.869 136 Q CB -0.602 27.939 28.738 -0.328 0.000 0.912 136 Q HN 0.733 nan 8.270 nan 0.000 0.436 137 G N -0.426 108.208 108.800 -0.276 0.000 2.450 137 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 137 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 137 G C 0.774 175.601 174.900 -0.122 0.000 1.130 137 G CA 0.813 45.799 45.100 -0.191 0.000 0.760 137 G HN 0.429 nan 8.290 nan 0.000 0.557 138 Y N 0.347 120.601 120.300 -0.078 0.000 2.256 138 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 138 Y C 2.964 178.861 175.900 -0.006 0.000 1.155 138 Y CA 0.940 59.035 58.100 -0.008 0.000 1.203 138 Y CB -0.230 38.251 38.460 0.036 0.000 0.980 138 Y HN 0.080 nan 8.280 nan 0.000 0.530 139 V N -0.807 119.143 119.914 0.059 0.000 2.379 139 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 139 V C 2.039 178.224 176.094 0.151 0.000 1.044 139 V CA 1.569 63.900 62.300 0.051 0.000 1.036 139 V CB -0.821 30.973 31.823 -0.050 0.000 0.664 139 V HN 0.380 nan 8.190 nan 0.000 0.453 140 F N 1.117 121.109 119.950 0.070 0.000 2.126 140 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 140 F C 2.542 178.353 175.800 0.020 0.000 1.096 140 F CA 1.009 59.031 58.000 0.038 0.000 1.255 140 F CB -0.839 38.175 39.000 0.023 0.000 0.997 140 F HN 0.306 nan 8.300 nan 0.000 0.479 141 G N 0.119 109.030 108.800 0.185 0.000 2.446 141 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 141 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 141 G C 1.656 176.606 174.900 0.084 0.000 1.168 141 G CA 1.119 46.273 45.100 0.089 0.000 0.771 141 G HN 0.228 nan 8.290 nan 0.000 0.551 142 V N 0.427 120.407 119.914 0.110 0.000 2.407 142 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 142 V C 2.662 178.776 176.094 0.034 0.000 1.055 142 V CA 2.244 64.597 62.300 0.089 0.000 1.049 142 V CB -0.294 31.604 31.823 0.124 0.000 0.662 142 V HN 0.393 nan 8.190 nan 0.000 0.455 143 E N -0.161 120.077 120.200 0.064 0.000 2.106 143 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 143 E C 2.289 178.858 176.600 -0.052 0.000 0.984 143 E CA 0.936 57.330 56.400 -0.011 0.000 0.806 143 E CB -0.133 29.637 29.700 0.117 0.000 0.750 143 E HN 0.420 nan 8.360 nan 0.000 0.458 144 R N 0.254 120.757 120.500 0.006 0.000 2.090 144 R HA -0.036 4.304 4.340 -0.000 0.000 0.228 144 R C 1.867 178.149 176.300 -0.030 0.000 1.110 144 R CA 1.055 57.148 56.100 -0.013 0.000 0.973 144 R CB -0.308 29.996 30.300 0.008 0.000 0.869 144 R HN 0.147 nan 8.270 nan 0.000 0.440 145 I N 0.922 121.481 120.570 -0.019 0.000 2.226 145 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 145 I C 2.220 178.309 176.117 -0.048 0.000 1.100 145 I CA 1.571 62.861 61.300 -0.017 0.000 1.374 145 I CB -1.427 36.577 38.000 0.007 0.000 1.057 145 I HN 0.322 nan 8.210 nan 0.000 0.413 146 A N 0.811 123.566 122.820 -0.109 0.000 1.940 146 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 146 A C 2.503 180.004 177.584 -0.139 0.000 1.176 146 A CA 2.020 53.949 52.037 -0.181 0.000 0.631 146 A CB -0.613 18.097 19.000 -0.483 0.000 0.814 146 A HN 0.435 nan 8.150 nan 0.000 0.446 147 A N -0.921 121.827 122.820 -0.119 0.000 2.021 147 A HA 0.235 4.555 4.320 -0.000 0.000 0.216 147 A C 2.078 179.641 177.584 -0.035 0.000 1.163 147 A CA 1.021 53.017 52.037 -0.068 0.000 0.676 147 A CB -0.330 18.638 19.000 -0.054 0.000 0.818 147 A HN 0.443 nan 8.150 nan 0.000 0.453 148 L N -1.148 120.057 121.223 -0.030 0.000 2.162 148 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 148 L C 2.981 179.846 176.870 -0.008 0.000 1.086 148 L CA 0.862 55.694 54.840 -0.014 0.000 0.778 148 L CB -0.385 41.670 42.059 -0.008 0.000 0.928 148 L HN 0.399 nan 8.230 nan 0.000 0.446 149 A N 0.370 123.184 122.820 -0.011 0.000 1.929 149 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 149 A C 1.640 179.224 177.584 -0.000 0.000 1.176 149 A CA 0.919 52.955 52.037 -0.001 0.000 0.628 149 A CB -1.092 17.910 19.000 0.002 0.000 0.816 149 A HN 0.357 nan 8.150 nan 0.000 0.444 150 G N 0.000 108.796 108.800 -0.007 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 45.100 45.100 0.001 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925