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_A 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 R N 0.829 121.340 120.500 0.018 0.000 2.536 2 R HA 0.800 5.140 4.340 0.000 0.000 0.279 2 R C 0.578 176.887 176.300 0.014 0.000 1.001 2 R CA -0.527 55.581 56.100 0.012 0.000 1.027 2 R CB 1.482 31.788 30.300 0.010 0.000 1.096 2 R HN 0.537 nan 8.270 nan 0.000 0.502 3 S N 0.995 116.702 115.700 0.010 0.000 2.722 3 S HA 0.211 4.681 4.470 0.000 0.000 0.292 3 S C 0.933 175.543 174.600 0.015 0.000 1.135 3 S CA -0.771 57.437 58.200 0.013 0.000 1.003 3 S CB 0.997 64.204 63.200 0.013 0.000 1.067 3 S HN 0.486 nan 8.310 nan 0.000 0.546 4 L N 0.896 122.132 121.223 0.021 0.000 2.263 4 L HA -0.024 4.316 4.340 0.000 0.000 0.216 4 L C 2.608 179.492 176.870 0.024 0.000 1.111 4 L CA 2.055 56.912 54.840 0.029 0.000 0.773 4 L CB -1.015 41.069 42.059 0.041 0.000 0.906 4 L HN 0.971 nan 8.230 nan 0.000 0.439 5 A N -1.520 121.311 122.820 0.019 0.000 2.081 5 A HA -0.020 4.300 4.320 0.000 0.000 0.214 5 A C 1.929 179.514 177.584 0.001 0.000 1.158 5 A CA 0.858 52.903 52.037 0.013 0.000 0.724 5 A CB -0.227 18.782 19.000 0.014 0.000 0.826 5 A HN 0.420 nan 8.150 nan 0.000 0.463 6 N N -0.307 118.391 118.700 -0.003 0.000 2.356 6 N HA 0.328 5.068 4.740 0.000 0.000 0.178 6 N C 0.036 175.527 175.510 -0.033 0.000 1.075 6 N CA 1.035 54.076 53.050 -0.014 0.000 0.889 6 N CB 0.588 39.070 38.487 -0.010 0.000 0.999 6 N HN 0.445 nan 8.380 nan 0.000 0.464 7 A N 0.511 123.310 122.820 -0.035 0.000 2.577 7 A HA 0.554 4.874 4.320 0.000 0.000 0.297 7 A C -2.840 174.712 177.584 -0.054 0.000 1.060 7 A CA -1.027 50.965 52.037 -0.076 0.000 0.697 7 A CB 1.539 20.495 19.000 -0.072 0.000 1.281 7 A HN -0.192 nan 8.150 nan 0.000 0.402 8 P HA 0.445 nan 4.420 nan 0.000 0.274 8 P C -0.542 176.820 177.300 0.104 0.000 1.256 8 P CA -0.124 62.977 63.100 0.002 0.000 0.795 8 P CB 0.481 32.179 31.700 -0.002 0.000 1.038 9 I N 1.024 121.670 120.570 0.126 0.000 2.371 9 I HA 0.262 4.432 4.170 0.000 0.000 0.290 9 I C 1.021 177.243 176.117 0.174 0.000 1.028 9 I CA -0.609 60.775 61.300 0.141 0.000 1.345 9 I CB 0.592 38.654 38.000 0.102 0.000 1.407 9 I HN 0.271 nan 8.210 nan 0.000 0.501 10 M N 7.873 127.550 119.600 0.128 0.000 2.146 10 M HA 0.404 4.884 4.480 0.000 0.000 0.357 10 M C -1.076 175.208 176.300 -0.026 0.000 1.261 10 M CA 0.079 55.366 55.300 -0.021 0.000 1.106 10 M CB 0.426 32.839 32.600 -0.312 0.000 1.612 10 M HN 0.373 nan 8.290 nan 0.000 0.470 11 I N 7.663 128.206 120.570 -0.044 0.000 2.359 11 I HA 0.315 4.485 4.170 0.000 0.000 0.284 11 I C -0.921 175.056 176.117 -0.233 0.000 1.018 11 I CA -0.371 60.882 61.300 -0.078 0.000 1.173 11 I CB 0.574 38.565 38.000 -0.017 0.000 1.326 11 I HN 0.775 nan 8.210 nan 0.000 0.462 12 L N 6.618 127.762 121.223 -0.132 0.000 2.309 12 L HA 0.502 4.842 4.340 0.000 0.000 0.282 12 L C 0.029 176.856 176.870 -0.072 0.000 1.036 12 L CA -0.460 54.327 54.840 -0.089 0.000 0.806 12 L CB 1.450 43.519 42.059 0.015 0.000 1.220 12 L HN 0.526 nan 8.230 nan 0.000 0.429 13 N N 1.712 120.376 118.700 -0.060 0.000 2.314 13 N HA 0.413 5.153 4.740 0.000 0.000 0.294 13 N C -0.165 175.374 175.510 0.048 0.000 1.029 13 N CA -0.294 52.746 53.050 -0.017 0.000 0.845 13 N CB 2.735 41.176 38.487 -0.078 0.000 1.321 13 N HN 0.746 nan 8.380 nan 0.000 0.481 14 G N 1.309 110.136 108.800 0.044 0.000 2.543 14 G HA2 0.405 4.365 3.960 0.000 0.000 0.267 14 G HA3 0.405 4.365 3.960 0.000 0.000 0.267 14 G C -2.528 172.361 174.900 -0.017 0.000 1.406 14 G CA -0.912 44.218 45.100 0.051 0.000 1.048 14 G HN 0.265 nan 8.290 nan 0.000 0.548 15 P HA 0.028 nan 4.420 nan 0.000 0.269 15 P C -0.128 177.093 177.300 -0.132 0.000 1.215 15 P CA 0.097 63.100 63.100 -0.162 0.000 0.780 15 P CB 0.530 32.013 31.700 -0.362 0.000 0.898 16 N N -0.491 118.145 118.700 -0.107 0.000 2.857 16 N HA -0.193 4.547 4.740 0.000 0.000 0.242 16 N C 0.995 176.438 175.510 -0.111 0.000 0.983 16 N CA 0.917 53.904 53.050 -0.105 0.000 0.934 16 N CB -1.644 36.769 38.487 -0.124 0.000 1.115 16 N HN 0.447 nan 8.380 nan 0.000 0.593 17 L N 1.545 122.721 121.223 -0.079 0.000 2.395 17 L HA -0.047 4.293 4.340 0.000 0.000 0.218 17 L C 2.122 178.977 176.870 -0.024 0.000 1.130 17 L CA 0.937 55.739 54.840 -0.063 0.000 0.826 17 L CB -0.365 41.690 42.059 -0.006 0.000 0.941 17 L HN 0.319 nan 8.230 nan 0.000 0.451 18 N N 1.174 119.870 118.700 -0.006 0.000 2.348 18 N HA -0.217 4.523 4.740 0.000 0.000 0.185 18 N C 1.363 176.869 175.510 -0.007 0.000 1.019 18 N CA 1.324 54.383 53.050 0.014 0.000 0.880 18 N CB -0.383 38.120 38.487 0.026 0.000 0.965 18 N HN 0.419 nan 8.380 nan 0.000 0.437 19 L N 0.138 121.338 121.223 -0.039 0.000 2.628 19 L HA 0.265 4.605 4.340 0.000 0.000 0.229 19 L C 0.403 177.240 176.870 -0.055 0.000 1.137 19 L CA -0.689 54.125 54.840 -0.043 0.000 0.909 19 L CB -0.208 41.819 42.059 -0.054 0.000 1.137 19 L HN 0.029 nan 8.230 nan 0.000 0.470 20 L N 1.571 122.759 121.223 -0.058 0.000 2.578 20 L HA 0.129 4.469 4.340 0.000 0.000 0.279 20 L C 1.270 178.136 176.870 -0.007 0.000 1.227 20 L CA 1.485 56.298 54.840 -0.044 0.000 0.900 20 L CB 0.260 42.313 42.059 -0.011 0.000 1.144 20 L HN 0.380 nan 8.230 nan 0.000 0.496 21 G N 3.109 111.920 108.800 0.018 0.000 2.141 21 G HA2 -0.288 3.672 3.960 0.000 0.000 0.242 21 G HA3 -0.288 3.672 3.960 0.000 0.000 0.242 21 G C 0.603 175.515 174.900 0.020 0.000 0.982 21 G CA 0.560 45.676 45.100 0.028 0.000 0.662 21 G HN 0.667 nan 8.290 nan 0.000 0.527 22 Q N -0.909 118.899 119.800 0.014 0.000 2.140 22 Q HA 0.222 4.562 4.340 0.000 0.000 0.227 22 Q C 0.784 176.795 176.000 0.018 0.000 0.798 22 Q CA 0.100 55.910 55.803 0.012 0.000 0.987 22 Q CB 1.052 29.790 28.738 0.001 0.000 1.161 22 Q HN 0.678 nan 8.270 nan 0.000 0.480 23 R N -0.630 119.889 120.500 0.032 0.000 2.634 23 R HA 0.170 4.510 4.340 0.000 0.000 0.263 23 R C -1.345 175.020 176.300 0.108 0.000 1.060 23 R CA -0.497 55.633 56.100 0.049 0.000 0.898 23 R CB 0.462 30.778 30.300 0.026 0.000 1.253 23 R HN 0.061 nan 8.270 nan 0.000 0.461 24 Q N 0.483 120.353 119.800 0.116 0.000 2.439 24 Q HA -0.146 4.194 4.340 0.000 0.000 0.325 24 Q C -1.703 174.404 176.000 0.178 0.000 1.372 24 Q CA 0.660 56.559 55.803 0.161 0.000 0.909 24 Q CB -1.078 27.820 28.738 0.267 0.000 1.167 24 Q HN 0.561 nan 8.270 nan 0.000 0.418 25 P HA -0.237 nan 4.420 nan 0.000 0.216 25 P C 1.359 178.698 177.300 0.065 0.000 1.153 25 P CA 2.165 65.323 63.100 0.096 0.000 0.848 25 P CB -0.013 31.723 31.700 0.060 0.000 0.787 26 E N -0.011 120.213 120.200 0.039 0.000 2.273 26 E HA -0.172 4.178 4.350 0.000 0.000 0.198 26 E C 1.948 178.529 176.600 -0.031 0.000 1.002 26 E CA 1.425 57.830 56.400 0.007 0.000 0.828 26 E CB -1.354 28.348 29.700 0.003 0.000 0.747 26 E HN 0.328 nan 8.360 nan 0.000 0.491 27 I N -2.513 118.025 120.570 -0.054 0.000 2.729 27 I HA 0.058 4.228 4.170 0.000 0.000 0.256 27 I C 1.821 177.740 176.117 -0.330 0.000 1.115 27 I CA 0.542 61.697 61.300 -0.241 0.000 1.446 27 I CB 0.415 38.197 38.000 -0.364 0.000 1.176 27 I HN 0.283 nan 8.210 nan 0.000 0.446 28 Y N 0.830 121.152 120.300 0.036 0.000 2.442 28 Y HA 0.432 4.982 4.550 -0.000 0.000 0.250 28 Y C 1.232 177.157 175.900 0.043 0.000 1.113 28 Y CA 0.308 58.436 58.100 0.047 0.000 1.273 28 Y CB 0.491 38.981 38.460 0.050 0.000 1.138 28 Y HN 0.196 nan 8.280 nan 0.000 0.522 29 G N 0.467 109.358 108.800 0.151 0.000 2.728 29 G HA2 -0.218 3.742 3.960 0.000 0.000 0.294 29 G HA3 -0.218 3.742 3.960 0.000 0.000 0.294 29 G C 0.428 175.380 174.900 0.088 0.000 1.342 29 G CA -0.139 45.018 45.100 0.095 0.000 0.866 29 G HN 0.414 nan 8.290 nan 0.000 0.534 30 S N -0.767 114.967 115.700 0.056 0.000 2.578 30 S HA 0.354 4.824 4.470 0.000 0.000 0.231 30 S C 0.093 174.708 174.600 0.025 0.000 0.994 30 S CA 0.510 58.734 58.200 0.040 0.000 0.956 30 S CB 0.487 63.704 63.200 0.028 0.000 0.870 30 S HN 0.640 nan 8.310 nan 0.000 0.494 31 D N 3.622 124.038 120.400 0.026 0.000 2.341 31 D HA 0.312 4.952 4.640 0.000 0.000 0.245 31 D C 0.741 177.042 176.300 0.002 0.000 1.106 31 D CA 0.376 54.379 54.000 0.005 0.000 0.905 31 D CB 1.634 42.434 40.800 -0.001 0.000 1.202 31 D HN 0.458 nan 8.370 nan 0.000 0.426 32 T N -1.246 113.297 114.554 -0.019 0.000 2.849 32 T HA 0.179 4.529 4.350 0.000 0.000 0.276 32 T C 1.216 175.893 174.700 -0.039 0.000 0.971 32 T CA -0.758 61.330 62.100 -0.021 0.000 0.949 32 T CB 0.817 69.670 68.868 -0.025 0.000 1.093 32 T HN 0.097 nan 8.240 nan 0.000 0.545 33 L N 1.017 122.229 121.223 -0.019 0.000 2.093 33 L HA 0.174 4.514 4.340 0.000 0.000 0.208 33 L C 2.804 179.607 176.870 -0.112 0.000 1.085 33 L CA 2.143 56.984 54.840 0.001 0.000 0.755 33 L CB -1.483 40.630 42.059 0.090 0.000 0.904 33 L HN 0.940 nan 8.230 nan 0.000 0.435 34 A N -0.984 121.768 122.820 -0.113 0.000 1.933 34 A HA -0.212 4.108 4.320 0.000 0.000 0.218 34 A C 1.976 179.433 177.584 -0.212 0.000 1.175 34 A CA 1.815 53.742 52.037 -0.183 0.000 0.628 34 A CB -0.671 18.262 19.000 -0.111 0.000 0.814 34 A HN 0.485 nan 8.150 nan 0.000 0.444 35 D N -0.209 120.102 120.400 -0.147 0.000 2.144 35 D HA -0.102 4.538 4.640 0.000 0.000 0.199 35 D C 2.035 178.227 176.300 -0.180 0.000 0.984 35 D CA 1.446 55.366 54.000 -0.133 0.000 0.834 35 D CB -0.287 40.463 40.800 -0.082 0.000 0.955 35 D HN 0.267 nan 8.370 nan 0.000 0.465 36 V N 1.002 120.780 119.914 -0.227 0.000 2.379 36 V HA -0.186 3.934 4.120 0.000 0.000 0.245 36 V C 2.475 178.330 176.094 -0.397 0.000 1.044 36 V CA 1.530 63.658 62.300 -0.287 0.000 1.036 36 V CB -0.429 31.180 31.823 -0.355 0.000 0.664 36 V HN 0.189 nan 8.190 nan 0.000 0.453 37 E N 0.767 120.533 120.200 -0.724 0.000 2.058 37 E HA -0.262 4.088 4.350 0.000 0.000 0.194 37 E C 2.207 178.543 176.600 -0.440 0.000 0.997 37 E CA 1.620 57.393 56.400 -1.045 0.000 0.801 37 E CB -0.279 28.616 29.700 -1.341 0.000 0.746 37 E HN 0.543 nan 8.360 nan 0.000 0.450 38 A N 0.886 123.518 122.820 -0.313 0.000 1.972 38 A HA -0.142 4.178 4.320 0.000 0.000 0.219 38 A C 2.209 179.720 177.584 -0.122 0.000 1.169 38 A CA 1.124 53.054 52.037 -0.179 0.000 0.635 38 A CB -0.577 18.339 19.000 -0.140 0.000 0.810 38 A HN 0.346 nan 8.150 nan 0.000 0.446 39 L N -1.076 120.073 121.223 -0.124 0.000 2.093 39 L HA -0.209 4.131 4.340 0.000 0.000 0.208 39 L C 2.590 179.444 176.870 -0.026 0.000 1.085 39 L CA 1.089 55.890 54.840 -0.065 0.000 0.755 39 L CB -0.502 41.522 42.059 -0.060 0.000 0.904 39 L HN 0.487 nan 8.230 nan 0.000 0.435 40 C N -1.349 117.929 119.300 -0.036 0.000 2.450 40 C HA -0.079 4.381 4.460 0.000 0.000 0.279 40 C C 2.786 177.797 174.990 0.034 0.000 1.335 40 C CA 0.116 59.162 59.018 0.047 0.000 1.749 40 C CB -0.346 27.469 27.740 0.125 0.000 1.963 40 C HN 0.317 nan 8.230 nan 0.000 0.501 41 V N 1.300 121.201 119.914 -0.022 0.000 2.295 41 V HA -0.237 3.883 4.120 0.000 0.000 0.246 41 V C 2.528 178.625 176.094 0.005 0.000 1.049 41 V CA 2.250 64.542 62.300 -0.012 0.000 1.024 41 V CB -0.613 31.180 31.823 -0.051 0.000 0.648 41 V HN 0.579 nan 8.190 nan 0.000 0.447 42 K N 0.336 120.732 120.400 -0.006 0.000 2.026 42 K HA -0.166 4.154 4.320 0.000 0.000 0.208 42 K C 2.160 178.776 176.600 0.026 0.000 1.048 42 K CA 1.660 57.947 56.287 0.001 0.000 0.929 42 K CB -0.426 32.068 32.500 -0.011 0.000 0.713 42 K HN 0.399 nan 8.250 nan 0.000 0.439 43 A N 0.833 123.684 122.820 0.053 0.000 1.902 43 A HA -0.097 4.223 4.320 0.000 0.000 0.217 43 A C 2.336 180.017 177.584 0.160 0.000 1.181 43 A CA 1.929 54.030 52.037 0.106 0.000 0.623 43 A CB -0.909 18.164 19.000 0.122 0.000 0.818 43 A HN 0.498 nan 8.150 nan 0.000 0.443 44 A N -0.407 122.490 122.820 0.128 0.000 1.969 44 A HA 0.261 4.581 4.320 0.000 0.000 0.218 44 A C 2.425 180.079 177.584 0.117 0.000 1.169 44 A CA 1.743 53.867 52.037 0.146 0.000 0.635 44 A CB -0.804 18.258 19.000 0.104 0.000 0.810 44 A HN 0.999 nan 8.150 nan 0.000 0.445 45 A N -0.089 122.767 122.820 0.059 0.000 1.969 45 A HA 0.240 4.560 4.320 0.000 0.000 0.218 45 A C 2.390 179.970 177.584 -0.007 0.000 1.169 45 A CA 1.628 53.680 52.037 0.025 0.000 0.635 45 A CB -0.839 18.164 19.000 0.005 0.000 0.810 45 A HN 1.027 nan 8.150 nan 0.000 0.445 46 A N -1.362 121.431 122.820 -0.045 0.000 2.076 46 A HA -0.173 4.147 4.320 0.000 0.000 0.220 46 A C 1.772 179.167 177.584 -0.314 0.000 1.160 46 A CA 1.463 53.392 52.037 -0.179 0.000 0.653 46 A CB -0.701 18.154 19.000 -0.242 0.000 0.801 46 A HN 0.682 nan 8.150 nan 0.000 0.455 47 H N -2.028 117.056 119.070 0.023 0.000 2.652 47 H HA 0.283 4.839 4.556 0.000 0.000 0.274 47 H C 1.466 176.804 175.328 0.018 0.000 1.021 47 H CA 0.650 56.712 56.048 0.023 0.000 1.187 47 H CB 0.475 30.255 29.762 0.029 0.000 1.505 47 H HN 0.621 nan 8.280 nan 0.000 0.530 48 G N 0.687 109.536 108.800 0.083 0.000 2.134 48 G HA2 -0.191 3.769 3.960 0.000 0.000 0.209 48 G HA3 -0.191 3.769 3.960 0.000 0.000 0.209 48 G C 0.558 175.492 174.900 0.056 0.000 0.993 48 G CA 0.056 45.188 45.100 0.054 0.000 0.669 48 G HN 0.715 nan 8.290 nan 0.000 0.519 49 G N -1.231 107.613 108.800 0.074 0.000 2.932 49 G HA2 0.988 4.948 3.960 0.000 0.000 0.283 49 G HA3 0.988 4.948 3.960 0.000 0.000 0.283 49 G C -0.078 174.852 174.900 0.049 0.000 1.336 49 G CA 0.602 45.738 45.100 0.059 0.000 1.056 49 G HN 1.329 nan 8.290 nan 0.000 0.522 50 T N -3.162 111.417 114.554 0.043 0.000 2.838 50 T HA 0.752 5.102 4.350 0.000 0.000 0.292 50 T C -0.467 174.268 174.700 0.058 0.000 1.113 50 T CA -0.309 61.814 62.100 0.039 0.000 1.008 50 T CB 1.339 70.218 68.868 0.017 0.000 1.259 50 T HN 1.613 nan 8.240 nan 0.000 0.520 51 V N -1.795 118.158 119.914 0.065 0.000 3.040 51 V HA 0.877 4.997 4.120 0.000 0.000 0.312 51 V C -1.825 174.331 176.094 0.104 0.000 1.115 51 V CA -0.873 61.489 62.300 0.103 0.000 0.998 51 V CB 2.061 33.963 31.823 0.133 0.000 1.042 51 V HN 1.054 nan 8.190 nan 0.000 0.433 52 D N 1.880 122.361 120.400 0.135 0.000 2.421 52 D HA 0.383 5.023 4.640 0.000 0.000 0.254 52 D C -1.652 174.705 176.300 0.096 0.000 1.238 52 D CA -0.186 53.877 54.000 0.107 0.000 0.919 52 D CB 1.321 42.221 40.800 0.167 0.000 1.152 52 D HN 0.590 nan 8.370 nan 0.000 0.552 53 F N 4.025 123.938 119.950 -0.062 0.000 2.404 53 F HA 0.531 5.058 4.527 0.000 0.000 0.354 53 F C -0.109 175.626 175.800 -0.109 0.000 1.122 53 F CA -0.404 57.559 58.000 -0.062 0.000 1.080 53 F CB 0.650 39.620 39.000 -0.051 0.000 1.131 53 F HN 0.159 nan 8.300 nan 0.000 0.471 54 R N 4.264 124.561 120.500 -0.338 0.000 2.771 54 R HA 0.420 4.760 4.340 0.000 0.000 0.274 54 R C -1.499 174.728 176.300 -0.122 0.000 0.987 54 R CA -1.203 54.746 56.100 -0.252 0.000 0.908 54 R CB 2.343 32.289 30.300 -0.590 0.000 1.213 54 R HN 0.496 nan 8.270 nan 0.000 0.468 55 Q N 1.553 121.423 119.800 0.115 0.000 2.347 55 Q HA 0.471 4.811 4.340 0.000 0.000 0.271 55 Q C -1.635 174.555 176.000 0.317 0.000 1.064 55 Q CA -0.220 55.687 55.803 0.173 0.000 0.800 55 Q CB 2.627 31.432 28.738 0.113 0.000 1.304 55 Q HN 0.643 nan 8.270 nan 0.000 0.438 56 S N 2.545 118.386 115.700 0.234 0.000 2.579 56 S HA 0.495 4.965 4.470 0.000 0.000 0.272 56 S C -0.442 174.214 174.600 0.093 0.000 1.141 56 S CA -0.484 57.806 58.200 0.150 0.000 0.843 56 S CB 0.990 64.159 63.200 -0.052 0.000 1.122 56 S HN 0.682 nan 8.310 nan 0.000 0.468 57 N N 1.425 120.165 118.700 0.067 0.000 2.280 57 N HA 0.145 4.885 4.740 0.000 0.000 0.192 57 N C -0.752 174.688 175.510 -0.117 0.000 1.109 57 N CA 0.247 53.261 53.050 -0.059 0.000 0.855 57 N CB 0.061 38.447 38.487 -0.168 0.000 0.974 57 N HN 0.559 nan 8.380 nan 0.000 0.482 58 H N 0.357 119.458 119.070 0.052 0.000 2.551 58 H HA 0.109 4.665 4.556 -0.000 0.000 0.321 58 H C 0.755 175.994 175.328 -0.148 0.000 1.028 58 H CA -0.253 55.780 56.048 -0.026 0.000 1.215 58 H CB 2.255 31.939 29.762 -0.130 0.000 1.414 58 H HN 0.181 nan 8.280 nan 0.000 0.480 59 E N 3.181 123.240 120.200 -0.236 0.000 2.097 59 E HA -0.151 4.199 4.350 0.000 0.000 0.196 59 E C 1.914 178.311 176.600 -0.338 0.000 1.000 59 E CA 1.423 57.481 56.400 -0.569 0.000 0.804 59 E CB -0.056 29.137 29.700 -0.844 0.000 0.740 59 E HN 0.891 nan 8.360 nan 0.000 0.454 60 G N 0.379 109.034 108.800 -0.243 0.000 2.448 60 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 60 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 60 G C 1.386 176.100 174.900 -0.309 0.000 1.135 60 G CA 0.688 45.647 45.100 -0.235 0.000 0.784 60 G HN 0.390 nan 8.290 nan 0.000 0.543 61 E N 0.002 119.983 120.200 -0.366 0.000 2.107 61 E HA 0.012 4.362 4.350 0.000 0.000 0.191 61 E C 2.393 178.499 176.600 -0.823 0.000 0.982 61 E CA 0.215 56.224 56.400 -0.652 0.000 0.809 61 E CB -0.169 29.108 29.700 -0.704 0.000 0.756 61 E HN 0.420 nan 8.360 nan 0.000 0.459 62 L N 0.351 121.271 121.223 -0.505 0.000 2.083 62 L HA -0.175 4.165 4.340 0.000 0.000 0.209 62 L C 2.496 179.228 176.870 -0.230 0.000 1.083 62 L CA 0.695 55.366 54.840 -0.283 0.000 0.752 62 L CB -0.320 41.666 42.059 -0.121 0.000 0.899 62 L HN 0.115 nan 8.230 nan 0.000 0.433 63 V N -0.254 119.480 119.914 -0.300 0.000 2.343 63 V HA -0.300 3.820 4.120 0.000 0.000 0.247 63 V C 2.141 177.923 176.094 -0.518 0.000 1.051 63 V CA 1.903 63.984 62.300 -0.364 0.000 1.036 63 V CB -0.500 31.114 31.823 -0.347 0.000 0.654 63 V HN 0.438 nan 8.190 nan 0.000 0.451 64 D N -0.987 119.175 120.400 -0.397 0.000 2.097 64 D HA -0.183 4.457 4.640 0.000 0.000 0.195 64 D C 1.960 178.264 176.300 0.006 0.000 0.989 64 D CA 1.239 55.098 54.000 -0.235 0.000 0.827 64 D CB -0.256 40.435 40.800 -0.180 0.000 0.966 64 D HN 0.512 nan 8.370 nan 0.000 0.456 65 W N 1.016 122.237 121.300 -0.132 0.000 2.374 65 W HA 0.040 4.700 4.660 0.000 0.000 0.288 65 W C 2.347 178.797 176.519 -0.115 0.000 1.218 65 W CA -0.116 57.167 57.345 -0.102 0.000 1.245 65 W CB -1.099 28.302 29.460 -0.098 0.000 1.126 65 W HN 0.026 nan 8.180 nan 0.000 0.545 66 I N -0.851 119.760 120.570 0.067 0.000 2.286 66 I HA -0.324 3.846 4.170 0.000 0.000 0.248 66 I C 2.286 178.476 176.117 0.122 0.000 1.115 66 I CA 1.535 62.855 61.300 0.034 0.000 1.392 66 I CB -0.597 37.395 38.000 -0.013 0.000 1.065 66 I HN 0.041 nan 8.210 nan 0.000 0.418 67 H N -0.475 118.625 119.070 0.051 0.000 2.421 67 H HA -0.197 4.359 4.556 -0.000 0.000 0.298 67 H C 2.164 177.530 175.328 0.062 0.000 1.087 67 H CA 1.162 57.237 56.048 0.045 0.000 1.330 67 H CB 0.121 29.905 29.762 0.038 0.000 1.388 67 H HN 0.399 nan 8.280 nan 0.000 0.526 68 E N 1.022 121.346 120.200 0.207 0.000 2.106 68 E HA -0.140 4.210 4.350 0.000 0.000 0.192 68 E C 2.390 179.081 176.600 0.151 0.000 0.984 68 E CA 0.686 57.186 56.400 0.166 0.000 0.806 68 E CB -0.005 29.792 29.700 0.163 0.000 0.750 68 E HN 0.448 nan 8.360 nan 0.000 0.458 69 A N 1.370 124.219 122.820 0.048 0.000 1.933 69 A HA -0.174 4.146 4.320 0.000 0.000 0.218 69 A C 2.118 179.788 177.584 0.143 0.000 1.175 69 A CA 1.337 53.382 52.037 0.013 0.000 0.628 69 A CB -0.466 18.447 19.000 -0.146 0.000 0.814 69 A HN 0.195 nan 8.150 nan 0.000 0.444 70 R N -0.677 119.891 120.500 0.114 0.000 2.159 70 R HA -0.074 4.266 4.340 0.000 0.000 0.237 70 R C 1.657 178.012 176.300 0.093 0.000 1.131 70 R CA 1.516 57.672 56.100 0.094 0.000 0.982 70 R CB -0.376 29.968 30.300 0.074 0.000 0.868 70 R HN 0.558 nan 8.270 nan 0.000 0.453 71 L N -0.657 120.633 121.223 0.112 0.000 2.357 71 L HA 0.066 4.406 4.340 0.000 0.000 0.211 71 L C 1.258 178.178 176.870 0.084 0.000 1.075 71 L CA 0.597 55.487 54.840 0.083 0.000 0.830 71 L CB 0.023 42.125 42.059 0.072 0.000 0.996 71 L HN 0.137 nan 8.230 nan 0.000 0.467 72 N N -1.849 116.942 118.700 0.151 0.000 2.159 72 N HA 0.134 4.874 4.740 0.000 0.000 0.217 72 N C -0.346 175.090 175.510 -0.123 0.000 1.223 72 N CA 0.047 53.120 53.050 0.038 0.000 0.896 72 N CB 0.997 39.490 38.487 0.010 0.000 1.064 72 N HN 0.313 nan 8.380 nan 0.000 0.518 73 H N -0.912 118.167 119.070 0.015 0.000 2.855 73 H HA 0.271 4.828 4.556 0.000 0.000 0.363 73 H C 0.897 176.234 175.328 0.015 0.000 1.185 73 H CA -0.935 55.120 56.048 0.012 0.000 1.174 73 H CB 1.233 31.002 29.762 0.011 0.000 1.857 73 H HN 0.062 nan 8.280 nan 0.000 0.565 74 C N -1.101 118.280 119.300 0.135 0.000 2.926 74 C HA 0.778 5.238 4.460 0.000 0.000 0.272 74 C C 0.929 175.962 174.990 0.070 0.000 1.249 74 C CA 0.423 59.486 59.018 0.076 0.000 1.691 74 C CB -0.935 26.832 27.740 0.045 0.000 1.983 74 C HN 0.914 nan 8.230 nan 0.000 0.615 75 G N -0.023 108.829 108.800 0.087 0.000 2.451 75 G HA2 0.558 4.518 3.960 0.000 0.000 0.292 75 G HA3 0.558 4.518 3.960 0.000 0.000 0.292 75 G C -2.001 172.926 174.900 0.046 0.000 1.427 75 G CA -0.620 44.513 45.100 0.055 0.000 0.792 75 G HN 0.245 nan 8.290 nan 0.000 0.498 76 I N 0.260 120.844 120.570 0.023 0.000 2.533 76 I HA 0.448 4.618 4.170 0.000 0.000 0.290 76 I C -0.592 175.526 176.117 0.001 0.000 1.056 76 I CA -1.089 60.213 61.300 0.003 0.000 1.057 76 I CB 2.368 40.363 38.000 -0.009 0.000 1.240 76 I HN 0.229 nan 8.210 nan 0.000 0.423 77 V N 7.133 127.048 119.914 0.003 0.000 2.370 77 V HA 0.499 4.619 4.120 0.000 0.000 0.283 77 V C -0.288 175.783 176.094 -0.038 0.000 1.023 77 V CA -0.518 61.776 62.300 -0.011 0.000 0.857 77 V CB 2.033 33.880 31.823 0.039 0.000 0.985 77 V HN 0.524 nan 8.190 nan 0.000 0.443 78 I N 4.545 125.065 120.570 -0.084 0.000 2.533 78 I HA 0.535 4.705 4.170 0.000 0.000 0.290 78 I C -0.950 175.063 176.117 -0.173 0.000 1.056 78 I CA -0.504 60.742 61.300 -0.090 0.000 1.057 78 I CB 2.048 40.017 38.000 -0.052 0.000 1.240 78 I HN 0.601 nan 8.210 nan 0.000 0.423 79 N N 8.934 127.549 118.700 -0.142 0.000 2.707 79 N HA 0.441 5.181 4.740 0.000 0.000 0.235 79 N C -2.322 173.147 175.510 -0.068 0.000 1.028 79 N CA -2.404 50.534 53.050 -0.186 0.000 0.906 79 N CB 1.393 39.819 38.487 -0.103 0.000 1.131 79 N HN 0.316 nan 8.380 nan 0.000 0.509 80 P HA 0.108 nan 4.420 nan 0.000 0.242 80 P C 0.583 177.904 177.300 0.034 0.000 1.197 80 P CA 0.468 63.588 63.100 0.034 0.000 0.765 80 P CB 0.150 31.880 31.700 0.050 0.000 0.936 81 A N 0.896 123.736 122.820 0.033 0.000 5.481 81 A HA -0.325 3.995 4.320 0.000 0.000 0.318 81 A C 2.078 179.650 177.584 -0.019 0.000 1.837 81 A CA 2.019 54.083 52.037 0.044 0.000 0.717 81 A CB -2.118 16.873 19.000 -0.015 0.000 1.349 81 A HN 0.287 nan 8.150 nan 0.000 0.388 82 A N -2.487 120.292 122.820 -0.069 0.000 1.948 82 A HA -0.046 4.274 4.320 0.000 0.000 0.220 82 A C 1.898 179.479 177.584 -0.005 0.000 1.177 82 A CA 2.379 54.413 52.037 -0.005 0.000 0.636 82 A CB -0.880 18.044 19.000 -0.128 0.000 0.815 82 A HN 1.002 nan 8.150 nan 0.000 0.449 83 Y N 0.509 120.820 120.300 0.019 0.000 2.403 83 Y HA -0.179 4.371 4.550 0.000 0.000 0.291 83 Y C 2.841 178.734 175.900 -0.012 0.000 1.143 83 Y CA 0.450 58.559 58.100 0.015 0.000 1.257 83 Y CB -0.182 38.275 38.460 -0.005 0.000 0.984 83 Y HN 0.313 nan 8.280 nan 0.000 0.550 84 S N -0.678 115.009 115.700 -0.023 0.000 2.392 84 S HA -0.230 4.240 4.470 0.000 0.000 0.232 84 S C 1.262 175.769 174.600 -0.155 0.000 1.041 84 S CA 1.541 59.639 58.200 -0.171 0.000 1.026 84 S CB -0.364 62.571 63.200 -0.443 0.000 0.845 84 S HN 0.590 nan 8.310 nan 0.000 0.465 85 H N 0.063 119.267 119.070 0.223 0.000 2.553 85 H HA 0.198 4.754 4.556 -0.000 0.000 0.265 85 H C 2.000 177.540 175.328 0.354 0.000 0.964 85 H CA 1.464 57.649 56.048 0.228 0.000 1.156 85 H CB -0.062 29.832 29.762 0.219 0.000 1.411 85 H HN 0.635 nan 8.280 nan 0.000 0.558 86 T N -3.682 111.148 114.554 0.461 0.000 2.969 86 T HA 0.103 4.453 4.350 0.000 0.000 0.258 86 T C 0.878 175.735 174.700 0.261 0.000 0.962 86 T CA -0.224 62.127 62.100 0.418 0.000 0.903 86 T CB 0.029 69.070 68.868 0.289 0.000 1.177 86 T HN 0.030 nan 8.240 nan 0.000 0.511 87 S N 1.590 117.422 115.700 0.219 0.000 2.464 87 S HA 0.433 4.904 4.470 0.000 0.000 0.313 87 S C 1.131 175.618 174.600 -0.188 0.000 1.078 87 S CA -0.578 57.609 58.200 -0.021 0.000 1.096 87 S CB 0.305 63.478 63.200 -0.045 0.000 1.032 87 S HN 0.251 nan 8.310 nan 0.000 0.498 88 V N 5.231 124.899 119.914 -0.411 0.000 2.759 88 V HA -0.097 4.023 4.120 0.000 0.000 0.256 88 V C 2.570 178.541 176.094 -0.206 0.000 1.080 88 V CA 1.904 63.937 62.300 -0.446 0.000 1.101 88 V CB -1.037 30.513 31.823 -0.455 0.000 0.698 88 V HN 0.896 nan 8.190 nan 0.000 0.477 89 A N 0.019 122.736 122.820 -0.172 0.000 1.933 89 A HA -0.138 4.182 4.320 0.000 0.000 0.218 89 A C 2.150 179.670 177.584 -0.106 0.000 1.175 89 A CA 1.650 53.608 52.037 -0.131 0.000 0.628 89 A CB -0.401 18.507 19.000 -0.153 0.000 0.814 89 A HN 0.509 nan 8.150 nan 0.000 0.444 90 I N -0.842 119.664 120.570 -0.105 0.000 2.500 90 I HA -0.150 4.020 4.170 0.000 0.000 0.252 90 I C 2.340 178.443 176.117 -0.023 0.000 1.142 90 I CA 0.689 61.948 61.300 -0.068 0.000 1.451 90 I CB -0.110 37.860 38.000 -0.051 0.000 1.093 90 I HN 0.416 nan 8.210 nan 0.000 0.430 91 L N 0.827 122.042 121.223 -0.014 0.000 2.017 91 L HA -0.231 4.109 4.340 0.000 0.000 0.208 91 L C 1.859 178.737 176.870 0.013 0.000 1.073 91 L CA 2.087 56.939 54.840 0.020 0.000 0.745 91 L CB -0.786 41.297 42.059 0.039 0.000 0.894 91 L HN 0.139 nan 8.230 nan 0.000 0.432 92 D N -0.190 120.205 120.400 -0.009 0.000 2.219 92 D HA -0.084 4.556 4.640 0.000 0.000 0.205 92 D C 2.160 178.484 176.300 0.040 0.000 0.970 92 D CA 1.292 55.297 54.000 0.009 0.000 0.851 92 D CB -0.043 40.754 40.800 -0.006 0.000 0.943 92 D HN 0.542 nan 8.370 nan 0.000 0.488 93 A N 0.443 123.287 122.820 0.041 0.000 1.872 93 A HA -0.067 4.253 4.320 0.000 0.000 0.214 93 A C 2.312 179.948 177.584 0.087 0.000 1.187 93 A CA 0.661 52.758 52.037 0.101 0.000 0.614 93 A CB -0.692 18.313 19.000 0.008 0.000 0.826 93 A HN 0.202 nan 8.150 nan 0.000 0.442 94 L N -0.341 120.909 121.223 0.046 0.000 2.191 94 L HA -0.201 4.139 4.340 0.000 0.000 0.212 94 L C 2.097 178.993 176.870 0.043 0.000 1.103 94 L CA 1.406 56.271 54.840 0.043 0.000 0.769 94 L CB -0.630 41.447 42.059 0.031 0.000 0.908 94 L HN 0.494 nan 8.230 nan 0.000 0.438 95 N N -0.918 117.806 118.700 0.041 0.000 2.453 95 N HA -0.143 4.597 4.740 0.000 0.000 0.183 95 N C 1.692 177.222 175.510 0.032 0.000 1.041 95 N CA 1.320 54.390 53.050 0.034 0.000 0.900 95 N CB 0.108 38.613 38.487 0.030 0.000 0.961 95 N HN 0.435 nan 8.380 nan 0.000 0.443 96 T N -2.498 112.081 114.554 0.041 0.000 3.067 96 T HA 0.018 4.368 4.350 0.000 0.000 0.261 96 T C 1.132 175.849 174.700 0.029 0.000 1.110 96 T CA 0.223 62.339 62.100 0.027 0.000 1.113 96 T CB -0.490 68.388 68.868 0.017 0.000 0.917 96 T HN 0.096 nan 8.240 nan 0.000 0.499 97 C N 3.946 123.272 119.300 0.043 0.000 3.183 97 C HA 0.217 4.677 4.460 0.000 0.000 0.545 97 C C 0.327 175.335 174.990 0.030 0.000 1.044 97 C CA -1.545 57.497 59.018 0.041 0.000 1.117 97 C CB -2.327 25.441 27.740 0.047 0.000 1.393 97 C HN 0.478 nan 8.230 nan 0.000 0.611 98 D N 1.190 121.604 120.400 0.023 0.000 2.434 98 D HA 0.268 4.908 4.640 0.000 0.000 0.252 98 D C 1.276 177.587 176.300 0.020 0.000 1.185 98 D CA 1.586 55.598 54.000 0.019 0.000 0.886 98 D CB 0.765 41.574 40.800 0.014 0.000 1.148 98 D HN 0.761 nan 8.370 nan 0.000 0.483 99 G N 1.927 110.739 108.800 0.019 0.000 2.225 99 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 99 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 99 G C 0.269 175.182 174.900 0.021 0.000 0.988 99 G CA -0.108 45.003 45.100 0.018 0.000 0.625 99 G HN 0.479 nan 8.290 nan 0.000 0.527 100 L N 2.943 124.181 121.223 0.025 0.000 2.319 100 L HA 0.599 4.939 4.340 0.000 0.000 0.280 100 L C -1.811 175.073 176.870 0.025 0.000 1.099 100 L CA -1.929 52.929 54.840 0.030 0.000 0.828 100 L CB 0.589 42.670 42.059 0.037 0.000 1.150 100 L HN -0.054 nan 8.230 nan 0.000 0.442 101 P HA 0.174 nan 4.420 nan 0.000 0.271 101 P C -1.296 176.014 177.300 0.017 0.000 1.220 101 P CA -0.103 63.007 63.100 0.017 0.000 0.768 101 P CB 0.900 32.608 31.700 0.014 0.000 0.848 102 V N 4.688 124.609 119.914 0.012 0.000 2.540 102 V HA 0.378 4.498 4.120 0.000 0.000 0.302 102 V C -0.087 176.007 176.094 -0.000 0.000 1.035 102 V CA -0.656 61.648 62.300 0.006 0.000 0.873 102 V CB 2.363 34.191 31.823 0.009 0.000 0.992 102 V HN 0.210 nan 8.190 nan 0.000 0.428 103 V N 3.736 123.644 119.914 -0.010 0.000 2.487 103 V HA 0.432 4.552 4.120 0.000 0.000 0.298 103 V C -0.089 175.971 176.094 -0.057 0.000 1.028 103 V CA -0.658 61.630 62.300 -0.020 0.000 0.860 103 V CB 1.873 33.691 31.823 -0.009 0.000 0.991 103 V HN 0.963 nan 8.190 nan 0.000 0.427 104 E N 3.543 123.703 120.200 -0.066 0.000 2.227 104 E HA 0.583 4.933 4.350 0.000 0.000 0.282 104 E C -1.460 175.009 176.600 -0.218 0.000 1.015 104 E CA -0.329 55.989 56.400 -0.137 0.000 0.823 104 E CB 1.659 31.318 29.700 -0.070 0.000 1.081 104 E HN 0.485 nan 8.360 nan 0.000 0.396 105 V N 5.296 124.970 119.914 -0.399 0.000 2.604 105 V HA 0.337 4.457 4.120 0.000 0.000 0.305 105 V C -0.704 174.992 176.094 -0.664 0.000 1.043 105 V CA -0.798 61.232 62.300 -0.450 0.000 0.888 105 V CB 1.845 33.302 31.823 -0.610 0.000 0.995 105 V HN 0.708 nan 8.190 nan 0.000 0.429 106 H N 4.331 123.343 119.070 -0.096 0.000 2.589 106 H HA 0.488 5.044 4.556 0.000 0.000 0.351 106 H C 0.644 175.971 175.328 -0.002 0.000 1.074 106 H CA -0.514 55.516 56.048 -0.029 0.000 1.203 106 H CB 2.526 32.284 29.762 -0.007 0.000 1.558 106 H HN 0.483 nan 8.280 nan 0.000 0.522 107 I N 1.219 121.888 120.570 0.165 0.000 2.202 107 I HA -0.186 3.984 4.170 0.000 0.000 0.242 107 I C 1.389 177.557 176.117 0.085 0.000 1.091 107 I CA 1.001 62.397 61.300 0.160 0.000 1.368 107 I CB 0.077 38.250 38.000 0.288 0.000 1.058 107 I HN 0.421 nan 8.210 nan 0.000 0.410 108 S N 0.937 116.659 115.700 0.037 0.000 2.652 108 S HA 0.147 4.617 4.470 0.000 0.000 0.270 108 S C 0.089 174.670 174.600 -0.032 0.000 1.243 108 S CA -0.725 57.422 58.200 -0.088 0.000 0.999 108 S CB 1.187 64.224 63.200 -0.271 0.000 0.973 108 S HN 0.235 nan 8.310 nan 0.000 0.544 109 N N 1.321 119.987 118.700 -0.057 0.000 2.521 109 N HA 0.159 4.899 4.740 0.000 0.000 0.236 109 N C 1.048 176.488 175.510 -0.117 0.000 1.067 109 N CA -0.916 52.114 53.050 -0.033 0.000 0.939 109 N CB -0.274 38.213 38.487 0.001 0.000 1.201 109 N HN 0.775 nan 8.380 nan 0.000 0.511 110 I N 0.099 120.527 120.570 -0.237 0.000 2.700 110 I HA -0.163 4.007 4.170 0.000 0.000 0.261 110 I C 0.883 176.769 176.117 -0.384 0.000 1.219 110 I CA 1.025 62.124 61.300 -0.335 0.000 1.463 110 I CB -0.313 37.408 38.000 -0.464 0.000 1.092 110 I HN 0.357 nan 8.210 nan 0.000 0.452 111 H N 1.469 120.420 119.070 -0.200 0.000 2.555 111 H HA 0.078 4.634 4.556 -0.000 0.000 0.269 111 H C 1.187 176.290 175.328 -0.374 0.000 0.988 111 H CA 0.792 56.588 56.048 -0.419 0.000 1.178 111 H CB 0.062 29.636 29.762 -0.313 0.000 1.373 111 H HN 0.658 nan 8.280 nan 0.000 0.588 112 Q N 0.220 119.961 119.800 -0.097 0.000 2.247 112 Q HA 0.171 4.511 4.340 0.000 0.000 0.204 112 Q C 0.627 176.616 176.000 -0.018 0.000 0.872 112 Q CA -0.084 55.692 55.803 -0.046 0.000 0.951 112 Q CB 1.140 29.853 28.738 -0.041 0.000 1.099 112 Q HN 0.322 nan 8.270 nan 0.000 0.501 113 R N 0.369 120.865 120.500 -0.006 0.000 3.107 113 R HA 0.301 4.641 4.340 0.000 0.000 0.220 113 R C -0.352 175.886 176.300 -0.102 0.000 1.602 113 R CA -0.887 55.167 56.100 -0.076 0.000 1.005 113 R CB 0.475 30.681 30.300 -0.156 0.000 2.057 113 R HN 0.002 nan 8.270 nan 0.000 0.531 114 E N 1.653 121.639 120.200 -0.358 0.000 2.437 114 E HA -0.044 4.306 4.350 0.000 0.000 0.263 114 E C -1.874 174.204 176.600 -0.870 0.000 1.030 114 E CA -0.697 55.352 56.400 -0.585 0.000 0.934 114 E CB 0.170 29.313 29.700 -0.928 0.000 0.943 114 E HN 0.247 nan 8.360 nan 0.000 0.444 115 P HA -0.203 nan 4.420 nan 0.000 0.216 115 P C 0.736 177.596 177.300 -0.733 0.000 1.150 115 P CA 1.186 63.654 63.100 -1.054 0.000 0.843 115 P CB -0.030 31.406 31.700 -0.441 0.000 0.787 116 F N -1.044 118.689 119.950 -0.362 0.000 2.451 116 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 116 F C 1.732 177.296 175.800 -0.394 0.000 1.101 116 F CA 0.599 58.440 58.000 -0.264 0.000 1.436 116 F CB -1.259 37.637 39.000 -0.173 0.000 1.074 116 F HN -0.229 nan 8.300 nan 0.000 0.553 117 R N -0.177 119.817 120.500 -0.842 0.000 2.275 117 R HA 0.049 4.389 4.340 0.000 0.000 0.199 117 R C 1.577 177.677 176.300 -0.333 0.000 0.989 117 R CA 0.656 56.215 56.100 -0.902 0.000 1.016 117 R CB -0.711 29.172 30.300 -0.695 0.000 0.918 117 R HN 0.544 nan 8.270 nan 0.000 0.473 118 H N -0.980 117.911 119.070 -0.297 0.000 2.456 118 H HA -0.074 4.482 4.556 0.000 0.000 0.296 118 H C 0.700 176.019 175.328 -0.016 0.000 1.079 118 H CA 0.448 56.407 56.048 -0.149 0.000 1.322 118 H CB 0.136 29.875 29.762 -0.039 0.000 1.388 118 H HN 0.143 nan 8.280 nan 0.000 0.538 119 H N 0.468 119.575 119.070 0.062 0.000 2.457 119 H HA 0.320 4.877 4.556 0.000 0.000 0.335 119 H C -1.013 174.378 175.328 0.104 0.000 1.115 119 H CA -0.312 55.762 56.048 0.044 0.000 1.219 119 H CB 1.935 31.673 29.762 -0.040 0.000 1.471 119 H HN 0.019 nan 8.280 nan 0.000 0.491 120 S N 4.161 119.437 115.700 -0.708 0.000 2.561 120 S HA 0.211 4.681 4.470 0.000 0.000 0.303 120 S C 0.140 174.334 174.600 -0.677 0.000 1.110 120 S CA -0.624 57.260 58.200 -0.527 0.000 1.034 120 S CB 0.655 63.751 63.200 -0.174 0.000 1.010 120 S HN 0.647 nan 8.310 nan 0.000 0.482 121 Y N 3.069 123.221 120.300 -0.246 0.000 2.242 121 Y HA -0.089 4.461 4.550 -0.000 0.000 0.291 121 Y C 2.335 178.211 175.900 -0.040 0.000 1.137 121 Y CA 1.215 59.282 58.100 -0.055 0.000 1.181 121 Y CB -0.017 38.483 38.460 0.067 0.000 0.989 121 Y HN 0.587 nan 8.280 nan 0.000 0.527 122 V N -1.188 118.788 119.914 0.103 0.000 2.490 122 V HA -0.280 3.840 4.120 0.000 0.000 0.250 122 V C 2.095 178.214 176.094 0.041 0.000 1.061 122 V CA 1.982 64.323 62.300 0.068 0.000 1.064 122 V CB -0.688 31.164 31.823 0.048 0.000 0.670 122 V HN 0.325 nan 8.190 nan 0.000 0.461 123 S N -0.560 115.147 115.700 0.012 0.000 2.442 123 S HA -0.243 4.227 4.470 0.000 0.000 0.236 123 S C 1.947 176.563 174.600 0.026 0.000 1.007 123 S CA 1.208 59.418 58.200 0.017 0.000 0.965 123 S CB -0.270 62.929 63.200 -0.003 0.000 0.773 123 S HN 0.694 nan 8.310 nan 0.000 0.504 124 Q N 0.208 120.031 119.800 0.039 0.000 2.167 124 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 124 Q C 2.302 178.333 176.000 0.052 0.000 0.970 124 Q CA 1.134 56.973 55.803 0.059 0.000 0.855 124 Q CB -0.046 28.752 28.738 0.098 0.000 0.911 124 Q HN 0.266 nan 8.270 nan 0.000 0.438 125 R N 0.683 121.213 120.500 0.050 0.000 2.146 125 R HA 0.200 4.540 4.340 0.000 0.000 0.206 125 R C 0.042 176.360 176.300 0.030 0.000 1.049 125 R CA 0.711 56.835 56.100 0.041 0.000 1.029 125 R CB -0.217 30.109 30.300 0.043 0.000 0.949 125 R HN 0.083 nan 8.270 nan 0.000 0.471 126 A N 1.465 124.301 122.820 0.027 0.000 2.561 126 A HA 0.011 4.331 4.320 0.000 0.000 0.234 126 A C 0.250 177.844 177.584 0.017 0.000 1.055 126 A CA 0.423 52.471 52.037 0.018 0.000 0.756 126 A CB 0.094 19.103 19.000 0.014 0.000 0.986 126 A HN 0.522 nan 8.150 nan 0.000 0.505 127 D N 1.636 122.043 120.400 0.013 0.000 2.117 127 D HA 0.012 4.652 4.640 0.000 0.000 0.198 127 D C 0.984 177.290 176.300 0.009 0.000 0.982 127 D CA 1.930 55.937 54.000 0.011 0.000 0.828 127 D CB 0.084 40.889 40.800 0.008 0.000 0.967 127 D HN 0.680 nan 8.370 nan 0.000 0.464 128 G N -0.281 108.524 108.800 0.009 0.000 2.612 128 G HA2 0.508 4.468 3.960 0.000 0.000 0.298 128 G HA3 0.508 4.468 3.960 0.000 0.000 0.298 128 G C -1.327 173.582 174.900 0.015 0.000 1.336 128 G CA -0.376 44.731 45.100 0.010 0.000 0.953 128 G HN -0.039 nan 8.290 nan 0.000 0.482 129 V N 0.749 120.680 119.914 0.029 0.000 2.638 129 V HA 0.598 4.718 4.120 0.000 0.000 0.306 129 V C -0.554 175.580 176.094 0.067 0.000 1.052 129 V CA -0.721 61.609 62.300 0.051 0.000 0.885 129 V CB 1.775 33.647 31.823 0.082 0.000 0.999 129 V HN 0.604 nan 8.190 nan 0.000 0.424 130 V N 3.527 123.482 119.914 0.068 0.000 2.444 130 V HA 0.902 5.022 4.120 0.000 0.000 0.294 130 V C 0.072 176.239 176.094 0.121 0.000 1.022 130 V CA -0.353 62.006 62.300 0.097 0.000 0.850 130 V CB 1.718 33.608 31.823 0.112 0.000 0.992 130 V HN 1.053 nan 8.190 nan 0.000 0.426 131 A N 3.079 125.989 122.820 0.150 0.000 2.393 131 A HA 0.790 5.110 4.320 0.000 0.000 0.306 131 A C 0.766 178.423 177.584 0.122 0.000 1.050 131 A CA 0.007 52.142 52.037 0.163 0.000 0.724 131 A CB 1.574 20.684 19.000 0.184 0.000 1.248 131 A HN 2.059 nan 8.150 nan 0.000 0.424 132 G N 0.000 108.858 108.800 0.096 0.000 2.143 132 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 132 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 132 G C 0.632 175.576 174.900 0.073 0.000 0.991 132 G CA 0.479 45.617 45.100 0.064 0.000 0.689 132 G HN 1.264 nan 8.290 nan 0.000 0.522 133 C N 1.267 120.622 119.300 0.092 0.000 2.525 133 C HA 0.603 5.063 4.460 0.000 0.000 0.313 133 C C 2.069 177.081 174.990 0.038 0.000 1.311 133 C CA 0.200 59.274 59.018 0.094 0.000 1.725 133 C CB -1.557 26.288 27.740 0.176 0.000 1.926 133 C HN 1.877 nan 8.230 nan 0.000 0.595 134 G N 1.444 110.275 108.800 0.051 0.000 2.601 134 G HA2 -0.272 3.688 3.960 0.000 0.000 0.261 134 G HA3 -0.272 3.688 3.960 0.000 0.000 0.261 134 G C 0.825 175.781 174.900 0.095 0.000 1.289 134 G CA 0.594 45.732 45.100 0.063 0.000 0.920 134 G HN 1.024 nan 8.290 nan 0.000 0.571 135 V N -1.826 118.156 119.914 0.113 0.000 2.913 135 V HA -0.042 4.078 4.120 0.000 0.000 0.260 135 V C 2.461 178.612 176.094 0.096 0.000 1.098 135 V CA 2.915 65.325 62.300 0.184 0.000 1.121 135 V CB -0.559 31.319 31.823 0.092 0.000 0.714 135 V HN 0.867 nan 8.190 nan 0.000 0.487 136 Q N 1.303 121.062 119.800 -0.067 0.000 2.226 136 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 136 Q C 2.155 177.836 176.000 -0.532 0.000 0.975 136 Q CA 1.796 57.421 55.803 -0.297 0.000 0.866 136 Q CB -0.599 27.934 28.738 -0.342 0.000 0.915 136 Q HN 0.734 nan 8.270 nan 0.000 0.440 137 G N -0.469 108.165 108.800 -0.277 0.000 2.450 137 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 137 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 137 G C 0.767 175.591 174.900 -0.127 0.000 1.130 137 G CA 0.747 45.724 45.100 -0.204 0.000 0.760 137 G HN 0.425 nan 8.290 nan 0.000 0.557 138 Y N 0.360 120.608 120.300 -0.087 0.000 2.274 138 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 138 Y C 2.969 178.862 175.900 -0.012 0.000 1.145 138 Y CA 0.915 59.006 58.100 -0.015 0.000 1.203 138 Y CB -0.221 38.257 38.460 0.029 0.000 0.984 138 Y HN 0.075 nan 8.280 nan 0.000 0.533 139 V N -0.701 119.244 119.914 0.052 0.000 2.358 139 V HA -0.288 3.832 4.120 0.000 0.000 0.246 139 V C 2.045 178.236 176.094 0.162 0.000 1.047 139 V CA 1.659 63.988 62.300 0.049 0.000 1.035 139 V CB -0.833 30.961 31.823 -0.049 0.000 0.658 139 V HN 0.386 nan 8.190 nan 0.000 0.452 140 F N 1.032 121.025 119.950 0.071 0.000 2.126 140 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 140 F C 2.535 178.347 175.800 0.020 0.000 1.096 140 F CA 0.970 58.993 58.000 0.038 0.000 1.255 140 F CB -0.831 38.184 39.000 0.024 0.000 0.997 140 F HN 0.304 nan 8.300 nan 0.000 0.479 141 G N 0.140 109.058 108.800 0.195 0.000 2.446 141 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 141 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 141 G C 1.664 176.617 174.900 0.088 0.000 1.168 141 G CA 1.144 46.300 45.100 0.094 0.000 0.771 141 G HN 0.224 nan 8.290 nan 0.000 0.551 142 V N 0.452 120.434 119.914 0.113 0.000 2.358 142 V HA -0.124 3.996 4.120 0.000 0.000 0.246 142 V C 2.673 178.790 176.094 0.038 0.000 1.047 142 V CA 2.243 64.598 62.300 0.091 0.000 1.035 142 V CB -0.324 31.574 31.823 0.125 0.000 0.658 142 V HN 0.389 nan 8.190 nan 0.000 0.452 143 E N -0.029 120.213 120.200 0.070 0.000 2.110 143 E HA -0.241 4.109 4.350 0.000 0.000 0.193 143 E C 2.288 178.858 176.600 -0.051 0.000 0.988 143 E CA 1.231 57.627 56.400 -0.007 0.000 0.804 143 E CB -0.171 29.600 29.700 0.118 0.000 0.745 143 E HN 0.428 nan 8.360 nan 0.000 0.458 144 R N 0.179 120.683 120.500 0.008 0.000 2.090 144 R HA -0.026 4.314 4.340 0.000 0.000 0.228 144 R C 1.878 178.161 176.300 -0.028 0.000 1.110 144 R CA 1.033 57.126 56.100 -0.012 0.000 0.973 144 R CB -0.322 29.983 30.300 0.009 0.000 0.869 144 R HN 0.158 nan 8.270 nan 0.000 0.440 145 I N 0.932 121.492 120.570 -0.017 0.000 2.286 145 I HA -0.164 4.006 4.170 0.000 0.000 0.248 145 I C 2.185 178.275 176.117 -0.045 0.000 1.115 145 I CA 1.528 62.819 61.300 -0.015 0.000 1.392 145 I CB -1.402 36.603 38.000 0.008 0.000 1.065 145 I HN 0.322 nan 8.210 nan 0.000 0.418 146 A N 0.799 123.557 122.820 -0.105 0.000 1.933 146 A HA -0.109 4.211 4.320 0.000 0.000 0.218 146 A C 2.496 180.001 177.584 -0.132 0.000 1.175 146 A CA 1.934 53.867 52.037 -0.173 0.000 0.628 146 A CB -0.585 18.127 19.000 -0.480 0.000 0.814 146 A HN 0.425 nan 8.150 nan 0.000 0.444 147 A N -0.980 121.772 122.820 -0.114 0.000 2.021 147 A HA 0.259 4.579 4.320 0.000 0.000 0.216 147 A C 2.049 179.612 177.584 -0.035 0.000 1.163 147 A CA 0.974 52.971 52.037 -0.067 0.000 0.676 147 A CB -0.305 18.662 19.000 -0.055 0.000 0.818 147 A HN 0.441 nan 8.150 nan 0.000 0.453 148 L N -1.292 119.913 121.223 -0.030 0.000 2.202 148 L HA 0.020 4.360 4.340 0.000 0.000 0.205 148 L C 2.946 179.812 176.870 -0.007 0.000 1.083 148 L CA 0.808 55.640 54.840 -0.013 0.000 0.790 148 L CB -0.349 41.706 42.059 -0.008 0.000 0.942 148 L HN 0.391 nan 8.230 nan 0.000 0.452 149 A N 0.446 123.260 122.820 -0.010 0.000 1.929 149 A HA 0.070 4.390 4.320 0.000 0.000 0.216 149 A C 1.647 179.232 177.584 0.001 0.000 1.176 149 A CA 0.924 52.961 52.037 -0.000 0.000 0.628 149 A CB -1.094 17.908 19.000 0.004 0.000 0.816 149 A HN 0.352 nan 8.150 nan 0.000 0.444 150 G N 0.000 108.796 108.800 -0.006 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 45.101 45.100 0.001 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925