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 1bxn_1_J DATA FIRST_RESID 1 DATA SEQUENCE MRITQGTFSF LPELTDEQIT KQLEYCLNQG WAVGLEYTDD PHPRNTYWEM DATA SEQUENCE FGLPMFDLRD AAGILMEINN ARNTFPNHYI RVTAFDSTHT VESVVMSFIV DATA SEQUENCE NRPADEPGFR LVRQEEPGRT LRYSIESYA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 R N 2.763 123.292 120.500 0.049 0.000 3.170 2 R HA 0.361 4.701 4.340 -0.000 0.000 0.257 2 R C -2.062 174.299 176.300 0.102 0.000 1.139 2 R CA -0.681 55.457 56.100 0.063 0.000 1.158 2 R CB 1.323 31.621 30.300 -0.003 0.000 1.269 2 R HN 0.606 nan 8.270 nan 0.000 0.459 3 I N 3.465 124.134 120.570 0.165 0.000 2.581 3 I HA 0.050 4.220 4.170 -0.000 0.000 0.285 3 I C 0.877 177.079 176.117 0.142 0.000 1.129 3 I CA 0.883 62.284 61.300 0.168 0.000 1.397 3 I CB 1.499 39.584 38.000 0.141 0.000 1.399 3 I HN 0.536 nan 8.210 nan 0.000 0.537 4 T N 5.779 120.408 114.554 0.124 0.000 3.284 4 T HA 0.053 4.403 4.350 -0.000 0.000 0.249 4 T C 0.804 175.562 174.700 0.097 0.000 0.944 4 T CA -0.089 62.098 62.100 0.146 0.000 0.919 4 T CB -0.566 68.443 68.868 0.236 0.000 1.089 4 T HN 0.545 nan 8.240 nan 0.000 0.576 5 Q N 1.902 121.745 119.800 0.072 0.000 3.170 5 Q HA 0.442 4.782 4.340 -0.000 0.000 0.346 5 Q C 0.105 176.085 176.000 -0.034 0.000 1.333 5 Q CA -0.504 55.306 55.803 0.013 0.000 0.958 5 Q CB -0.506 28.253 28.738 0.034 0.000 1.600 5 Q HN 0.616 nan 8.270 nan 0.000 0.482 6 G N -0.016 108.761 108.800 -0.038 0.000 2.377 6 G HA2 0.092 4.051 3.960 -0.000 0.000 0.297 6 G HA3 0.092 4.051 3.960 -0.000 0.000 0.297 6 G C -0.916 173.909 174.900 -0.125 0.000 1.547 6 G CA -0.854 44.184 45.100 -0.104 0.000 0.833 6 G HN 0.132 nan 8.290 nan 0.000 0.583 7 T N 0.859 115.244 114.554 -0.282 0.000 2.932 7 T HA 0.353 4.703 4.350 -0.000 0.000 0.312 7 T C 0.978 175.415 174.700 -0.439 0.000 1.071 7 T CA 1.265 63.038 62.100 -0.546 0.000 1.128 7 T CB -0.082 68.191 68.868 -0.992 0.000 0.984 7 T HN 1.130 nan 8.240 nan 0.000 0.549 8 F N -0.575 119.419 119.950 0.073 0.000 2.825 8 F HA -0.287 4.240 4.527 -0.000 0.000 0.358 8 F C 1.829 177.710 175.800 0.134 0.000 0.639 8 F CA 0.437 58.498 58.000 0.101 0.000 1.153 8 F CB -2.284 36.773 39.000 0.095 0.000 1.610 8 F HN 0.555 nan 8.300 nan 0.000 0.305 9 S N -0.539 115.309 115.700 0.247 0.000 2.595 9 S HA -0.009 4.461 4.470 -0.000 0.000 0.235 9 S C 1.047 175.784 174.600 0.228 0.000 0.974 9 S CA 0.514 58.846 58.200 0.219 0.000 0.942 9 S CB -0.303 62.998 63.200 0.168 0.000 0.766 9 S HN 0.427 nan 8.310 nan 0.000 0.536 10 F N 1.159 121.169 119.950 0.099 0.000 2.727 10 F HA 0.414 4.941 4.527 -0.000 0.000 0.302 10 F C 0.445 176.295 175.800 0.084 0.000 1.097 10 F CA -0.072 57.974 58.000 0.077 0.000 1.330 10 F CB 0.212 39.248 39.000 0.059 0.000 1.084 10 F HN 0.049 nan 8.300 nan 0.000 0.578 11 L N 0.413 121.773 121.223 0.229 0.000 2.304 11 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 11 L C -1.967 174.965 176.870 0.104 0.000 1.010 11 L CA -2.233 52.701 54.840 0.156 0.000 0.813 11 L CB 0.686 42.844 42.059 0.166 0.000 1.315 11 L HN -0.254 nan 8.230 nan 0.000 0.445 12 P HA 0.038 nan 4.420 nan 0.000 0.270 12 P C -0.825 176.518 177.300 0.071 0.000 1.223 12 P CA -0.398 62.733 63.100 0.051 0.000 0.785 12 P CB 0.479 32.198 31.700 0.031 0.000 0.923 13 E N 0.987 121.229 120.200 0.069 0.000 2.529 13 E HA 0.003 4.353 4.350 -0.000 0.000 0.259 13 E C 0.312 176.956 176.600 0.074 0.000 0.966 13 E CA 0.341 56.797 56.400 0.093 0.000 0.937 13 E CB 0.162 29.909 29.700 0.077 0.000 0.923 13 E HN 0.359 nan 8.360 nan 0.000 0.468 14 L N 2.567 123.856 121.223 0.108 0.000 2.461 14 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 14 L C 1.209 178.073 176.870 -0.011 0.000 1.197 14 L CA 0.069 54.939 54.840 0.051 0.000 0.836 14 L CB 0.025 42.147 42.059 0.104 0.000 1.105 14 L HN 0.546 nan 8.230 nan 0.000 0.477 15 T N -2.864 111.665 114.554 -0.042 0.000 2.934 15 T HA 0.159 4.509 4.350 -0.000 0.000 0.283 15 T C 0.683 175.324 174.700 -0.098 0.000 1.005 15 T CA -0.930 61.134 62.100 -0.061 0.000 1.041 15 T CB 1.495 70.336 68.868 -0.046 0.000 1.042 15 T HN 0.471 nan 8.240 nan 0.000 0.505 16 D N 0.847 121.182 120.400 -0.108 0.000 2.228 16 D HA -0.109 4.530 4.640 -0.000 0.000 0.203 16 D C 1.716 177.962 176.300 -0.091 0.000 0.988 16 D CA 1.288 55.212 54.000 -0.127 0.000 0.864 16 D CB -0.026 40.714 40.800 -0.100 0.000 0.928 16 D HN 0.693 nan 8.370 nan 0.000 0.469 17 E N 0.535 120.695 120.200 -0.067 0.000 2.072 17 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 17 E C 2.202 178.770 176.600 -0.054 0.000 0.985 17 E CA 0.776 57.145 56.400 -0.051 0.000 0.801 17 E CB -0.164 29.511 29.700 -0.043 0.000 0.750 17 E HN 0.389 nan 8.360 nan 0.000 0.452 18 Q N -0.030 119.732 119.800 -0.064 0.000 2.079 18 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 18 Q C 2.306 178.274 176.000 -0.054 0.000 0.974 18 Q CA 1.038 56.797 55.803 -0.072 0.000 0.840 18 Q CB -0.140 28.548 28.738 -0.084 0.000 0.898 18 Q HN 0.318 nan 8.270 nan 0.000 0.430 19 I N 1.081 121.612 120.570 -0.065 0.000 2.163 19 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 19 I C 2.561 178.681 176.117 0.005 0.000 1.085 19 I CA 1.685 62.957 61.300 -0.045 0.000 1.347 19 I CB -0.798 37.032 38.000 -0.284 0.000 1.044 19 I HN 0.366 nan 8.210 nan 0.000 0.408 20 T N -0.692 113.847 114.554 -0.025 0.000 2.720 20 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 20 T C 1.784 176.499 174.700 0.026 0.000 1.037 20 T CA 1.187 63.290 62.100 0.004 0.000 1.144 20 T CB -0.416 68.445 68.868 -0.011 0.000 0.864 20 T HN 0.339 nan 8.240 nan 0.000 0.444 21 K N 0.720 121.125 120.400 0.009 0.000 2.032 21 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 21 K C 2.866 179.502 176.600 0.060 0.000 1.048 21 K CA 1.355 57.649 56.287 0.012 0.000 0.927 21 K CB -0.179 32.303 32.500 -0.030 0.000 0.712 21 K HN 0.311 nan 8.250 nan 0.000 0.441 22 Q N 0.904 120.752 119.800 0.080 0.000 2.050 22 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 22 Q C 2.336 178.471 176.000 0.224 0.000 0.980 22 Q CA 1.300 57.214 55.803 0.184 0.000 0.840 22 Q CB -0.430 28.446 28.738 0.230 0.000 0.898 22 Q HN 0.362 nan 8.270 nan 0.000 0.424 23 L N 0.737 122.063 121.223 0.172 0.000 2.043 23 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 23 L C 2.348 179.279 176.870 0.102 0.000 1.075 23 L CA 1.410 56.339 54.840 0.148 0.000 0.752 23 L CB -0.497 41.634 42.059 0.119 0.000 0.891 23 L HN 0.289 nan 8.230 nan 0.000 0.432 24 E N -0.837 119.414 120.200 0.086 0.000 2.051 24 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 24 E C 2.069 178.695 176.600 0.043 0.000 0.991 24 E CA 1.473 57.904 56.400 0.052 0.000 0.799 24 E CB -0.280 29.448 29.700 0.046 0.000 0.748 24 E HN 0.385 nan 8.360 nan 0.000 0.449 25 Y N 1.465 121.732 120.300 -0.055 0.000 2.081 25 Y HA -0.359 4.191 4.550 -0.000 0.000 0.280 25 Y C 2.282 178.021 175.900 -0.269 0.000 1.163 25 Y CA 1.276 59.303 58.100 -0.121 0.000 1.135 25 Y CB -0.767 37.665 38.460 -0.048 0.000 0.970 25 Y HN 0.106 nan 8.280 nan 0.000 0.498 26 C N 0.178 119.341 119.300 -0.229 0.000 2.413 26 C HA -0.202 4.258 4.460 -0.000 0.000 0.278 26 C C 2.887 177.648 174.990 -0.381 0.000 1.224 26 C CA 1.271 60.082 59.018 -0.346 0.000 1.732 26 C CB -1.602 26.236 27.740 0.163 0.000 2.050 26 C HN 0.597 nan 8.230 nan 0.000 0.463 27 L N 1.168 122.306 121.223 -0.142 0.000 2.127 27 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 27 L C 2.156 178.924 176.870 -0.171 0.000 1.089 27 L CA 1.777 56.561 54.840 -0.094 0.000 0.757 27 L CB -0.874 41.175 42.059 -0.016 0.000 0.899 27 L HN 0.527 nan 8.230 nan 0.000 0.434 28 N N -0.908 117.654 118.700 -0.230 0.000 2.244 28 N HA -0.165 4.575 4.740 -0.000 0.000 0.183 28 N C 1.619 176.924 175.510 -0.341 0.000 1.016 28 N CA 0.657 53.576 53.050 -0.219 0.000 0.866 28 N CB 0.071 38.462 38.487 -0.160 0.000 0.980 28 N HN 0.327 nan 8.380 nan 0.000 0.430 29 Q N -0.304 119.100 119.800 -0.659 0.000 2.451 29 Q HA 0.127 4.467 4.340 -0.000 0.000 0.206 29 Q C 0.850 176.519 176.000 -0.551 0.000 0.947 29 Q CA 0.453 55.749 55.803 -0.844 0.000 0.937 29 Q CB 0.450 28.046 28.738 -1.903 0.000 1.025 29 Q HN 0.418 nan 8.270 nan 0.000 0.511 30 G N 0.781 109.379 108.800 -0.337 0.000 2.212 30 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.255 30 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.255 30 G C -0.791 174.219 174.900 0.184 0.000 1.062 30 G CA -0.190 44.885 45.100 -0.043 0.000 0.815 30 G HN 0.107 nan 8.290 nan 0.000 0.497 31 W N -0.012 121.284 121.300 -0.007 0.000 2.417 31 W HA 0.767 5.427 4.660 -0.000 0.000 0.317 31 W C 0.511 177.042 176.519 0.020 0.000 1.121 31 W CA -1.503 55.847 57.345 0.007 0.000 1.208 31 W CB 1.045 30.474 29.460 -0.052 0.000 1.253 31 W HN 0.657 nan 8.180 nan 0.000 0.533 32 A N 2.710 125.687 122.820 0.262 0.000 2.450 32 A HA 0.528 4.847 4.320 -0.000 0.000 0.255 32 A C -0.503 177.145 177.584 0.107 0.000 1.096 32 A CA -0.329 51.722 52.037 0.024 0.000 0.778 32 A CB 0.251 19.032 19.000 -0.365 0.000 1.031 32 A HN 0.399 nan 8.150 nan 0.000 0.494 33 V N 2.353 122.295 119.914 0.047 0.000 2.435 33 V HA 0.728 4.848 4.120 -0.000 0.000 0.290 33 V C 0.797 176.957 176.094 0.110 0.000 1.030 33 V CA 0.150 62.494 62.300 0.074 0.000 0.881 33 V CB 1.590 33.474 31.823 0.102 0.000 0.983 33 V HN 1.185 nan 8.190 nan 0.000 0.445 34 G N 3.644 112.534 108.800 0.150 0.000 2.574 34 G HA2 0.772 4.732 3.960 -0.000 0.000 0.299 34 G HA3 0.772 4.732 3.960 -0.000 0.000 0.299 34 G C -1.523 173.498 174.900 0.201 0.000 1.298 34 G CA -0.746 44.492 45.100 0.231 0.000 0.952 34 G HN 0.581 nan 8.290 nan 0.000 0.477 35 L N 0.505 121.893 121.223 0.276 0.000 2.346 35 L HA 0.657 4.997 4.340 -0.000 0.000 0.276 35 L C -0.190 176.913 176.870 0.390 0.000 1.006 35 L CA -0.672 54.362 54.840 0.324 0.000 0.817 35 L CB 2.236 44.552 42.059 0.428 0.000 1.272 35 L HN 0.529 nan 8.230 nan 0.000 0.421 36 E N 1.635 122.066 120.200 0.384 0.000 2.393 36 E HA 0.625 4.975 4.350 -0.000 0.000 0.273 36 E C -1.841 175.160 176.600 0.668 0.000 0.918 36 E CA -0.780 55.907 56.400 0.479 0.000 0.773 36 E CB 3.009 32.929 29.700 0.368 0.000 1.275 36 E HN 0.477 nan 8.360 nan 0.000 0.451 37 Y N -2.205 118.335 120.300 0.400 0.000 2.592 37 Y HA 0.804 5.354 4.550 -0.000 0.000 0.334 37 Y C -1.114 174.713 175.900 -0.121 0.000 1.136 37 Y CA -0.701 57.499 58.100 0.166 0.000 1.042 37 Y CB 1.854 40.283 38.460 -0.052 0.000 1.325 37 Y HN 0.408 nan 8.280 nan 0.000 0.457 38 T N 1.201 115.546 114.554 -0.348 0.000 2.786 38 T HA 0.177 4.527 4.350 -0.000 0.000 0.316 38 T C -0.686 173.802 174.700 -0.353 0.000 1.503 38 T CA -0.381 61.415 62.100 -0.507 0.000 1.019 38 T CB 1.630 69.876 68.868 -1.038 0.000 1.415 38 T HN 0.835 nan 8.240 nan 0.000 0.496 39 D N -0.616 119.576 120.400 -0.346 0.000 2.389 39 D HA 0.037 4.677 4.640 -0.000 0.000 0.206 39 D C -0.067 176.130 176.300 -0.171 0.000 1.055 39 D CA 0.064 53.888 54.000 -0.292 0.000 0.856 39 D CB 0.462 41.033 40.800 -0.381 0.000 0.957 39 D HN 0.418 nan 8.370 nan 0.000 0.509 40 D N 2.344 122.605 120.400 -0.231 0.000 2.493 40 D HA 0.139 4.779 4.640 -0.000 0.000 0.235 40 D C -2.094 174.105 176.300 -0.169 0.000 1.117 40 D CA -2.230 51.687 54.000 -0.139 0.000 0.930 40 D CB 1.362 42.111 40.800 -0.086 0.000 1.010 40 D HN -0.049 nan 8.370 nan 0.000 0.514 41 P HA 0.017 nan 4.420 nan 0.000 0.226 41 P C -0.148 177.296 177.300 0.240 0.000 1.758 41 P CA -0.353 62.662 63.100 -0.141 0.000 0.896 41 P CB -0.494 30.852 31.700 -0.591 0.000 1.784 42 H N 2.367 121.540 119.070 0.172 0.000 2.964 42 H HA 0.128 4.684 4.556 -0.000 0.000 0.328 42 H C -2.095 173.215 175.328 -0.030 0.000 1.030 42 H CA -1.422 54.693 56.048 0.113 0.000 1.445 42 H CB 0.339 30.134 29.762 0.054 0.000 1.449 42 H HN 0.018 nan 8.280 nan 0.000 0.581 43 P HA -0.032 nan 4.420 nan 0.000 0.258 43 P C -0.132 177.153 177.300 -0.024 0.000 1.187 43 P CA 0.439 63.358 63.100 -0.303 0.000 0.767 43 P CB 0.170 31.563 31.700 -0.511 0.000 0.770 44 R N 2.337 122.853 120.500 0.027 0.000 3.281 44 R HA -0.166 4.174 4.340 -0.000 0.000 0.271 44 R C -0.481 175.876 176.300 0.095 0.000 1.099 44 R CA 0.326 56.448 56.100 0.037 0.000 0.732 44 R CB -2.441 27.863 30.300 0.006 0.000 1.269 44 R HN 0.650 nan 8.270 nan 0.000 0.412 45 N N 0.755 119.548 118.700 0.155 0.000 3.301 45 N HA 0.084 4.824 4.740 -0.000 0.000 0.289 45 N C -0.521 175.076 175.510 0.145 0.000 1.343 45 N CA -0.130 53.011 53.050 0.151 0.000 1.136 45 N CB 0.493 39.108 38.487 0.214 0.000 1.402 45 N HN 0.082 nan 8.380 nan 0.000 0.516 46 T N 1.639 116.134 114.554 -0.099 0.000 2.855 46 T HA -0.043 4.307 4.350 -0.000 0.000 0.322 46 T C -0.492 174.052 174.700 -0.261 0.000 1.088 46 T CA 0.604 62.495 62.100 -0.348 0.000 1.104 46 T CB 0.095 68.500 68.868 -0.772 0.000 0.996 46 T HN 0.424 nan 8.240 nan 0.000 0.549 47 Y N -2.731 117.643 120.300 0.124 0.000 3.101 47 Y HA -0.100 4.450 4.550 -0.000 0.000 0.165 47 Y C -0.081 175.952 175.900 0.222 0.000 1.901 47 Y CA -0.773 57.405 58.100 0.129 0.000 1.173 47 Y CB -2.948 35.553 38.460 0.069 0.000 1.568 47 Y HN 0.587 nan 8.280 nan 0.000 0.405 48 W N 0.838 122.172 121.300 0.056 0.000 2.030 48 W HA 0.493 5.153 4.660 -0.000 0.000 0.360 48 W C 0.840 177.301 176.519 -0.097 0.000 1.370 48 W CA -0.675 56.647 57.345 -0.039 0.000 1.433 48 W CB 0.405 29.845 29.460 -0.035 0.000 1.204 48 W HN 0.134 nan 8.180 nan 0.000 0.649 49 E N 0.680 120.799 120.200 -0.134 0.000 2.289 49 E HA 0.163 4.513 4.350 -0.000 0.000 0.278 49 E C -0.217 176.292 176.600 -0.152 0.000 1.032 49 E CA 0.010 56.204 56.400 -0.342 0.000 0.854 49 E CB 0.326 29.501 29.700 -0.874 0.000 1.046 49 E HN 0.093 nan 8.360 nan 0.000 0.409 50 M N 3.313 122.959 119.600 0.077 0.000 2.219 50 M HA 0.148 4.628 4.480 -0.000 0.000 0.353 50 M C -0.324 176.228 176.300 0.419 0.000 1.304 50 M CA -0.043 55.400 55.300 0.238 0.000 1.115 50 M CB 0.367 33.067 32.600 0.166 0.000 1.664 50 M HN 0.472 nan 8.290 nan 0.000 0.459 51 F N 3.688 123.861 119.950 0.372 0.000 2.329 51 F HA 0.526 5.053 4.527 -0.000 0.000 0.362 51 F C 0.594 176.539 175.800 0.243 0.000 1.113 51 F CA 0.187 58.416 58.000 0.380 0.000 1.212 51 F CB -0.094 39.127 39.000 0.369 0.000 1.509 51 F HN 0.777 nan 8.300 nan 0.000 0.546 52 G N 4.236 112.995 108.800 -0.068 0.000 2.755 52 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 52 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 52 G C -0.772 174.164 174.900 0.060 0.000 1.427 52 G CA -0.677 44.376 45.100 -0.078 0.000 0.873 52 G HN 0.728 nan 8.290 nan 0.000 0.580 53 L N 1.408 122.665 121.223 0.058 0.000 2.467 53 L HA 0.306 4.646 4.340 -0.000 0.000 0.270 53 L C -1.497 175.429 176.870 0.094 0.000 1.205 53 L CA -1.495 53.400 54.840 0.092 0.000 0.828 53 L CB 0.284 42.412 42.059 0.115 0.000 1.101 53 L HN 0.361 nan 8.230 nan 0.000 0.479 54 P HA 0.010 nan 4.420 nan 0.000 0.264 54 P C -0.487 176.763 177.300 -0.084 0.000 1.193 54 P CA 0.049 63.095 63.100 -0.089 0.000 0.763 54 P CB 0.337 31.778 31.700 -0.431 0.000 0.810 55 M N 3.989 123.587 119.600 -0.003 0.000 3.070 55 M HA 0.109 4.589 4.480 -0.000 0.000 0.275 55 M C 0.525 176.855 176.300 0.051 0.000 1.510 55 M CA 0.254 55.596 55.300 0.070 0.000 1.608 55 M CB -1.662 30.994 32.600 0.093 0.000 1.266 55 M HN 0.278 nan 8.290 nan 0.000 0.514 56 F N 1.980 121.992 119.950 0.103 0.000 1.980 56 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 56 F C 1.562 177.412 175.800 0.084 0.000 1.225 56 F CA 1.806 59.864 58.000 0.098 0.000 1.176 56 F CB -0.254 38.787 39.000 0.068 0.000 0.961 56 F HN 0.422 nan 8.300 nan 0.000 0.501 57 D N 0.558 121.136 120.400 0.297 0.000 3.057 57 D HA 0.127 4.767 4.640 -0.000 0.000 0.246 57 D C -0.792 175.581 176.300 0.121 0.000 1.238 57 D CA 0.134 54.234 54.000 0.168 0.000 0.949 57 D CB -0.569 40.304 40.800 0.123 0.000 1.086 57 D HN 0.056 nan 8.370 nan 0.000 0.487 58 L N 2.387 123.680 121.223 0.117 0.000 2.314 58 L HA 0.328 4.668 4.340 -0.000 0.000 0.275 58 L C 0.189 177.100 176.870 0.069 0.000 1.068 58 L CA -0.956 53.937 54.840 0.088 0.000 0.894 58 L CB 0.114 42.229 42.059 0.092 0.000 1.275 58 L HN 0.076 nan 8.230 nan 0.000 0.432 59 R N 0.686 121.219 120.500 0.056 0.000 4.980 59 R HA 0.188 4.527 4.340 -0.000 0.000 0.190 59 R C -0.970 175.351 176.300 0.035 0.000 2.095 59 R CA -0.097 56.028 56.100 0.041 0.000 1.717 59 R CB -0.833 29.487 30.300 0.033 0.000 1.337 59 R HN 0.387 nan 8.270 nan 0.000 0.820 60 D N -0.748 119.677 120.400 0.041 0.000 2.296 60 D HA 0.268 4.908 4.640 -0.000 0.000 0.224 60 D C 0.508 176.834 176.300 0.044 0.000 1.324 60 D CA -0.034 53.988 54.000 0.037 0.000 0.940 60 D CB 0.855 41.676 40.800 0.036 0.000 1.492 60 D HN 0.080 nan 8.370 nan 0.000 0.531 61 A N 2.968 125.812 122.820 0.040 0.000 1.986 61 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 61 A C 2.234 179.844 177.584 0.044 0.000 1.171 61 A CA 2.110 54.176 52.037 0.048 0.000 0.640 61 A CB -0.537 18.488 19.000 0.042 0.000 0.811 61 A HN 0.673 nan 8.150 nan 0.000 0.451 62 A N -0.494 122.345 122.820 0.032 0.000 1.940 62 A HA 0.085 4.405 4.320 -0.000 0.000 0.219 62 A C 2.422 180.028 177.584 0.037 0.000 1.176 62 A CA 1.982 54.035 52.037 0.026 0.000 0.631 62 A CB -1.398 17.613 19.000 0.019 0.000 0.814 62 A HN 0.768 nan 8.150 nan 0.000 0.446 63 G N 0.141 108.968 108.800 0.046 0.000 2.440 63 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 63 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 63 G C 1.519 176.465 174.900 0.076 0.000 1.154 63 G CA 1.195 46.330 45.100 0.057 0.000 0.767 63 G HN 0.508 nan 8.290 nan 0.000 0.552 64 I N 0.385 121.006 120.570 0.085 0.000 2.202 64 I HA -0.096 4.074 4.170 -0.000 0.000 0.242 64 I C 2.590 178.773 176.117 0.109 0.000 1.091 64 I CA 0.419 61.788 61.300 0.114 0.000 1.368 64 I CB -0.299 37.774 38.000 0.122 0.000 1.058 64 I HN 0.077 nan 8.210 nan 0.000 0.410 65 L N 0.951 122.214 121.223 0.067 0.000 2.129 65 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 65 L C 2.428 179.314 176.870 0.027 0.000 1.087 65 L CA 1.987 56.840 54.840 0.021 0.000 0.757 65 L CB -0.568 41.483 42.059 -0.012 0.000 0.896 65 L HN 0.391 nan 8.230 nan 0.000 0.434 66 M N -0.458 119.171 119.600 0.049 0.000 2.067 66 M HA -0.223 4.257 4.480 -0.000 0.000 0.260 66 M C 1.961 178.315 176.300 0.091 0.000 1.069 66 M CA 1.808 57.140 55.300 0.054 0.000 1.117 66 M CB -0.242 32.392 32.600 0.057 0.000 1.334 66 M HN 0.169 nan 8.290 nan 0.000 0.407 67 E N 0.764 121.051 120.200 0.145 0.000 2.118 67 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 67 E C 1.966 178.702 176.600 0.227 0.000 0.992 67 E CA 1.520 58.075 56.400 0.258 0.000 0.804 67 E CB -0.610 29.272 29.700 0.304 0.000 0.741 67 E HN 0.662 nan 8.360 nan 0.000 0.458 68 I N 1.682 122.341 120.570 0.148 0.000 2.076 68 I HA -0.315 3.855 4.170 -0.000 0.000 0.237 68 I C 2.208 178.327 176.117 0.005 0.000 1.059 68 I CA 1.142 62.502 61.300 0.100 0.000 1.317 68 I CB -0.468 37.568 38.000 0.060 0.000 1.037 68 I HN 0.097 nan 8.210 nan 0.000 0.398 69 N N 0.835 119.529 118.700 -0.010 0.000 2.149 69 N HA -0.246 4.494 4.740 -0.000 0.000 0.188 69 N C 1.650 177.136 175.510 -0.040 0.000 1.019 69 N CA 1.722 54.752 53.050 -0.033 0.000 0.857 69 N CB -0.637 37.833 38.487 -0.028 0.000 0.997 69 N HN 0.482 nan 8.380 nan 0.000 0.426 70 N N 0.767 119.468 118.700 0.001 0.000 2.069 70 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 70 N C 1.814 177.258 175.510 -0.111 0.000 1.031 70 N CA 1.171 54.234 53.050 0.023 0.000 0.852 70 N CB 0.013 38.603 38.487 0.172 0.000 1.018 70 N HN 0.166 nan 8.380 nan 0.000 0.423 71 A N 1.356 123.973 122.820 -0.338 0.000 1.877 71 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 71 A C 2.131 179.489 177.584 -0.376 0.000 1.186 71 A CA 1.145 52.678 52.037 -0.840 0.000 0.620 71 A CB -0.556 17.741 19.000 -1.172 0.000 0.822 71 A HN 0.351 nan 8.150 nan 0.000 0.443 72 R N -0.193 120.195 120.500 -0.188 0.000 2.105 72 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 72 R C 1.953 178.187 176.300 -0.110 0.000 1.135 72 R CA 1.448 57.496 56.100 -0.087 0.000 0.967 72 R CB -0.454 29.824 30.300 -0.036 0.000 0.861 72 R HN 0.612 nan 8.270 nan 0.000 0.442 73 N N -0.224 118.392 118.700 -0.139 0.000 2.135 73 N HA -0.091 4.648 4.740 -0.000 0.000 0.186 73 N C 1.571 176.947 175.510 -0.224 0.000 1.027 73 N CA 1.751 54.718 53.050 -0.137 0.000 0.849 73 N CB -0.062 38.363 38.487 -0.105 0.000 1.002 73 N HN 0.199 nan 8.380 nan 0.000 0.425 74 T N 0.244 114.579 114.554 -0.364 0.000 2.777 74 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 74 T C 0.515 174.676 174.700 -0.898 0.000 1.040 74 T CA 1.079 62.776 62.100 -0.672 0.000 1.141 74 T CB -0.137 68.182 68.868 -0.915 0.000 0.868 74 T HN 0.132 nan 8.240 nan 0.000 0.444 75 F N 0.735 120.496 119.950 -0.315 0.000 2.550 75 F HA 0.372 4.899 4.527 -0.000 0.000 0.348 75 F C -2.214 173.496 175.800 -0.151 0.000 1.219 75 F CA -2.387 55.393 58.000 -0.366 0.000 1.203 75 F CB 1.670 40.226 39.000 -0.740 0.000 1.436 75 F HN -0.043 nan 8.300 nan 0.000 0.541 76 P HA -0.069 nan 4.420 nan 0.000 0.214 76 P C 0.335 177.687 177.300 0.088 0.000 1.162 76 P CA 1.141 64.266 63.100 0.043 0.000 0.871 76 P CB 0.237 31.941 31.700 0.007 0.000 0.783 77 N N 0.355 119.147 118.700 0.153 0.000 3.111 77 N HA 0.052 4.792 4.740 -0.000 0.000 0.302 77 N C -0.358 175.247 175.510 0.159 0.000 1.317 77 N CA 0.359 53.474 53.050 0.110 0.000 1.151 77 N CB -0.824 37.717 38.487 0.090 0.000 1.456 77 N HN 0.324 nan 8.380 nan 0.000 0.547 78 H N -0.922 118.132 119.070 -0.026 0.000 3.008 78 H HA 0.180 4.735 4.556 -0.000 0.000 0.354 78 H C -0.974 174.320 175.328 -0.057 0.000 1.252 78 H CA -0.627 55.426 56.048 0.008 0.000 1.117 78 H CB 1.194 31.022 29.762 0.111 0.000 1.857 78 H HN 0.044 nan 8.280 nan 0.000 0.547 79 Y N 1.041 121.377 120.300 0.060 0.000 2.323 79 Y HA 0.378 4.928 4.550 -0.000 0.000 0.331 79 Y C 0.355 176.398 175.900 0.237 0.000 1.092 79 Y CA -0.182 57.971 58.100 0.089 0.000 1.150 79 Y CB 0.910 39.341 38.460 -0.049 0.000 1.200 79 Y HN 0.213 nan 8.280 nan 0.000 0.472 80 I N 4.430 125.282 120.570 0.470 0.000 2.608 80 I HA 0.626 4.796 4.170 -0.000 0.000 0.295 80 I C -0.822 175.492 176.117 0.328 0.000 1.049 80 I CA -1.087 60.484 61.300 0.452 0.000 1.063 80 I CB 2.426 40.607 38.000 0.302 0.000 1.248 80 I HN 0.595 nan 8.210 nan 0.000 0.424 81 R N 3.692 124.316 120.500 0.206 0.000 2.707 81 R HA 0.793 5.133 4.340 -0.000 0.000 0.272 81 R C -2.144 174.028 176.300 -0.213 0.000 1.011 81 R CA -0.839 55.139 56.100 -0.204 0.000 0.893 81 R CB 1.976 32.100 30.300 -0.293 0.000 1.233 81 R HN 0.289 nan 8.270 nan 0.000 0.464 82 V N 1.719 121.387 119.914 -0.410 0.000 2.427 82 V HA 0.502 4.622 4.120 -0.000 0.000 0.286 82 V C -0.277 175.697 176.094 -0.199 0.000 1.034 82 V CA -0.201 62.012 62.300 -0.146 0.000 0.893 82 V CB 1.875 33.720 31.823 0.036 0.000 0.982 82 V HN 0.980 nan 8.190 nan 0.000 0.452 83 T N 2.372 116.800 114.554 -0.211 0.000 2.841 83 T HA 0.848 5.198 4.350 -0.000 0.000 0.283 83 T C -0.530 173.813 174.700 -0.595 0.000 1.000 83 T CA -0.646 61.186 62.100 -0.446 0.000 0.977 83 T CB 1.885 70.424 68.868 -0.549 0.000 0.979 83 T HN 0.926 nan 8.240 nan 0.000 0.446 84 A N 2.879 125.324 122.820 -0.625 0.000 2.304 84 A HA 0.764 5.084 4.320 -0.000 0.000 0.314 84 A C -0.937 176.192 177.584 -0.759 0.000 1.187 84 A CA -0.866 50.891 52.037 -0.466 0.000 0.810 84 A CB 0.286 19.276 19.000 -0.016 0.000 1.183 84 A HN 0.740 nan 8.150 nan 0.000 0.487 85 F N 1.179 121.026 119.950 -0.172 0.000 2.443 85 F HA 0.380 4.907 4.527 -0.000 0.000 0.335 85 F C 0.347 175.999 175.800 -0.245 0.000 1.104 85 F CA -0.697 57.174 58.000 -0.216 0.000 1.013 85 F CB 1.625 40.557 39.000 -0.113 0.000 1.136 85 F HN 0.485 nan 8.300 nan 0.000 0.470 86 D N 1.646 121.944 120.400 -0.169 0.000 2.396 86 D HA 0.132 4.772 4.640 -0.000 0.000 0.225 86 D C -0.416 175.922 176.300 0.063 0.000 1.121 86 D CA -0.094 53.825 54.000 -0.135 0.000 0.853 86 D CB 0.954 41.601 40.800 -0.255 0.000 1.043 86 D HN 0.377 nan 8.370 nan 0.000 0.500 87 S N 2.666 118.455 115.700 0.148 0.000 4.117 87 S HA 0.112 4.582 4.470 -0.000 0.000 0.191 87 S C 1.193 175.814 174.600 0.034 0.000 1.308 87 S CA -0.086 58.189 58.200 0.125 0.000 0.906 87 S CB -0.251 63.063 63.200 0.189 0.000 1.565 87 S HN 0.675 nan 8.310 nan 0.000 0.439 88 T N -2.930 111.595 114.554 -0.049 0.000 3.265 88 T HA 0.134 4.484 4.350 -0.000 0.000 0.263 88 T C 0.641 175.050 174.700 -0.485 0.000 0.862 88 T CA -0.250 61.699 62.100 -0.252 0.000 0.900 88 T CB 0.222 68.918 68.868 -0.287 0.000 1.260 88 T HN 0.500 nan 8.240 nan 0.000 0.547 89 H N 0.873 119.960 119.070 0.027 0.000 3.787 89 H HA 0.309 4.865 4.556 -0.000 0.000 0.262 89 H C -0.351 174.985 175.328 0.014 0.000 1.181 89 H CA 0.631 56.687 56.048 0.014 0.000 1.159 89 H CB 0.739 30.503 29.762 0.003 0.000 1.563 89 H HN 0.330 nan 8.280 nan 0.000 0.699 90 T N 1.580 116.198 114.554 0.106 0.000 2.851 90 T HA -0.076 4.274 4.350 -0.000 0.000 0.470 90 T C 0.065 174.819 174.700 0.091 0.000 0.782 90 T CA 0.830 62.983 62.100 0.089 0.000 2.467 90 T CB -1.780 67.124 68.868 0.060 0.000 1.668 90 T HN 0.405 nan 8.240 nan 0.000 0.572 91 V N -1.735 118.221 119.914 0.070 0.000 3.159 91 V HA 0.934 5.054 4.120 -0.000 0.000 0.308 91 V C -0.516 175.544 176.094 -0.057 0.000 1.190 91 V CA -1.499 60.811 62.300 0.017 0.000 1.037 91 V CB 2.435 34.242 31.823 -0.027 0.000 1.060 91 V HN 0.269 nan 8.190 nan 0.000 0.437 92 E N 0.993 121.122 120.200 -0.119 0.000 2.283 92 E HA 0.645 4.995 4.350 -0.000 0.000 0.278 92 E C 0.355 176.728 176.600 -0.377 0.000 1.027 92 E CA 0.066 56.288 56.400 -0.296 0.000 0.843 92 E CB 1.767 31.302 29.700 -0.274 0.000 1.062 92 E HN 0.747 nan 8.360 nan 0.000 0.401 93 S N 0.270 115.630 115.700 -0.567 0.000 2.564 93 S HA 0.236 4.706 4.470 -0.000 0.000 0.231 93 S C 0.048 174.434 174.600 -0.356 0.000 1.067 93 S CA -0.228 57.600 58.200 -0.619 0.000 0.908 93 S CB 0.819 63.153 63.200 -1.443 0.000 0.809 93 S HN 0.244 nan 8.310 nan 0.000 0.491 94 V N 1.326 121.058 119.914 -0.303 0.000 3.012 94 V HA 0.635 4.755 4.120 -0.000 0.000 0.307 94 V C -1.455 174.514 176.094 -0.209 0.000 1.166 94 V CA -0.642 61.579 62.300 -0.130 0.000 0.974 94 V CB 2.259 34.169 31.823 0.145 0.000 1.040 94 V HN -0.006 nan 8.190 nan 0.000 0.428 95 V N 5.204 124.987 119.914 -0.218 0.000 2.697 95 V HA 0.590 4.710 4.120 -0.000 0.000 0.296 95 V C -0.796 175.149 176.094 -0.248 0.000 1.140 95 V CA -0.389 61.752 62.300 -0.265 0.000 0.921 95 V CB 1.837 33.465 31.823 -0.325 0.000 1.036 95 V HN 0.896 nan 8.190 nan 0.000 0.438 96 M N 2.838 122.304 119.600 -0.224 0.000 2.518 96 M HA 0.759 5.239 4.480 -0.000 0.000 0.300 96 M C -0.878 175.231 176.300 -0.317 0.000 1.175 96 M CA -0.344 54.867 55.300 -0.148 0.000 0.890 96 M CB 1.981 34.679 32.600 0.163 0.000 1.710 96 M HN 0.375 nan 8.290 nan 0.000 0.453 97 S N 1.685 117.308 115.700 -0.128 0.000 2.586 97 S HA 0.678 5.148 4.470 -0.000 0.000 0.274 97 S C 0.004 174.634 174.600 0.050 0.000 1.281 97 S CA -0.458 57.694 58.200 -0.080 0.000 1.035 97 S CB 0.975 64.267 63.200 0.154 0.000 0.962 97 S HN 0.707 nan 8.310 nan 0.000 0.512 98 F N -0.016 120.041 119.950 0.179 0.000 2.294 98 F HA 0.420 4.947 4.527 -0.000 0.000 0.241 98 F C 0.666 176.528 175.800 0.104 0.000 1.009 98 F CA -0.666 57.411 58.000 0.128 0.000 1.165 98 F CB 0.155 39.220 39.000 0.109 0.000 1.445 98 F HN 0.329 nan 8.300 nan 0.000 0.632 99 I N 2.763 123.532 120.570 0.332 0.000 2.428 99 I HA 0.251 4.420 4.170 -0.000 0.000 0.289 99 I C -0.436 175.727 176.117 0.077 0.000 1.019 99 I CA -0.366 61.029 61.300 0.158 0.000 1.351 99 I CB 1.255 39.324 38.000 0.114 0.000 1.412 99 I HN -0.111 nan 8.210 nan 0.000 0.513 100 V N 4.834 124.712 119.914 -0.060 0.000 2.680 100 V HA 0.550 4.670 4.120 -0.000 0.000 0.309 100 V C 0.088 175.897 176.094 -0.475 0.000 1.052 100 V CA -1.192 60.895 62.300 -0.355 0.000 0.908 100 V CB 1.625 33.368 31.823 -0.133 0.000 1.001 100 V HN 0.766 nan 8.190 nan 0.000 0.431 101 N N 2.840 120.985 118.700 -0.926 0.000 2.305 101 N HA -0.005 4.735 4.740 -0.000 0.000 0.232 101 N C 0.317 175.674 175.510 -0.256 0.000 1.274 101 N CA 0.250 53.002 53.050 -0.496 0.000 0.870 101 N CB 0.112 38.309 38.487 -0.485 0.000 1.105 101 N HN 0.792 nan 8.380 nan 0.000 0.436 102 R N 2.845 123.260 120.500 -0.142 0.000 2.526 102 R HA -0.047 4.293 4.340 -0.000 0.000 0.319 102 R C -1.794 174.458 176.300 -0.081 0.000 0.888 102 R CA -0.395 55.654 56.100 -0.086 0.000 1.127 102 R CB -0.326 29.939 30.300 -0.058 0.000 0.888 102 R HN 0.584 nan 8.270 nan 0.000 0.410 103 P HA -0.295 nan 4.420 nan 0.000 0.015 103 P C -0.371 176.905 177.300 -0.039 0.000 0.566 103 P CA 1.392 64.465 63.100 -0.045 0.000 1.034 103 P CB -0.886 30.791 31.700 -0.039 0.000 1.905 104 A N 0.194 122.991 122.820 -0.039 0.000 1.991 104 A HA -0.310 4.010 4.320 -0.000 0.000 0.257 104 A C 1.845 179.418 177.584 -0.018 0.000 1.283 104 A CA 1.220 53.267 52.037 0.017 0.000 0.762 104 A CB -1.012 18.052 19.000 0.106 0.000 1.135 104 A HN 0.468 nan 8.150 nan 0.000 0.321 105 D N 0.298 120.672 120.400 -0.044 0.000 4.769 105 D HA -0.247 4.393 4.640 -0.000 0.000 0.434 105 D C 0.731 176.964 176.300 -0.111 0.000 1.471 105 D CA 2.313 56.269 54.000 -0.074 0.000 1.222 105 D CB 0.055 40.816 40.800 -0.064 0.000 0.703 105 D HN 0.955 nan 8.370 nan 0.000 0.751 106 E N -1.163 118.971 120.200 -0.109 0.000 2.738 106 E HA 0.150 4.500 4.350 -0.000 0.000 0.347 106 E C -2.227 174.319 176.600 -0.090 0.000 1.077 106 E CA -0.831 55.500 56.400 -0.115 0.000 0.755 106 E CB 2.269 31.772 29.700 -0.329 0.000 1.576 106 E HN -0.008 nan 8.360 nan 0.000 0.379 107 P HA -0.055 nan 4.420 nan 0.000 0.230 107 P C 0.789 178.187 177.300 0.162 0.000 1.158 107 P CA 0.552 63.619 63.100 -0.055 0.000 0.769 107 P CB 0.295 32.036 31.700 0.069 0.000 0.807 108 G N -0.163 108.732 108.800 0.158 0.000 3.209 108 G HA2 0.175 4.135 3.960 -0.000 0.000 0.274 108 G HA3 0.175 4.135 3.960 -0.000 0.000 0.274 108 G C -0.325 174.804 174.900 0.382 0.000 0.850 108 G CA -0.385 44.866 45.100 0.252 0.000 1.907 108 G HN -0.031 nan 8.290 nan 0.000 0.591 109 F N 0.586 120.609 119.950 0.122 0.000 2.650 109 F HA 0.023 4.550 4.527 -0.000 0.000 0.355 109 F C 1.731 177.484 175.800 -0.079 0.000 1.163 109 F CA -0.114 57.895 58.000 0.015 0.000 1.374 109 F CB 0.590 39.545 39.000 -0.075 0.000 1.065 109 F HN 0.430 nan 8.300 nan 0.000 0.616 110 R N 2.340 122.688 120.500 -0.253 0.000 2.370 110 R HA 0.404 4.744 4.340 -0.000 0.000 0.309 110 R C -1.013 175.271 176.300 -0.026 0.000 1.059 110 R CA -0.731 55.244 56.100 -0.209 0.000 0.981 110 R CB 0.145 30.159 30.300 -0.476 0.000 0.972 110 R HN 0.516 nan 8.270 nan 0.000 0.437 111 L N 4.604 125.855 121.223 0.045 0.000 2.283 111 L HA 0.197 4.537 4.340 -0.000 0.000 0.287 111 L C -0.729 176.199 176.870 0.096 0.000 1.073 111 L CA -0.427 54.459 54.840 0.077 0.000 0.822 111 L CB 1.406 43.519 42.059 0.090 0.000 1.186 111 L HN 0.495 nan 8.230 nan 0.000 0.436 112 V N 6.209 126.180 119.914 0.093 0.000 2.546 112 V HA 0.451 4.571 4.120 -0.000 0.000 0.284 112 V C 0.277 176.410 176.094 0.065 0.000 1.050 112 V CA -0.518 61.819 62.300 0.062 0.000 0.981 112 V CB 1.151 32.993 31.823 0.033 0.000 0.990 112 V HN 0.665 nan 8.190 nan 0.000 0.474 113 R N 3.621 124.117 120.500 -0.006 0.000 2.363 113 R HA 0.347 4.687 4.340 -0.000 0.000 0.297 113 R C -0.421 175.798 176.300 -0.135 0.000 1.208 113 R CA -0.384 55.636 56.100 -0.135 0.000 1.121 113 R CB 1.323 31.560 30.300 -0.105 0.000 1.124 113 R HN 0.755 nan 8.270 nan 0.000 0.561 114 Q N 2.481 122.191 119.800 -0.150 0.000 2.288 114 Q HA 0.060 4.399 4.340 -0.000 0.000 0.258 114 Q C -0.687 175.235 176.000 -0.130 0.000 0.957 114 Q CA -0.111 55.628 55.803 -0.106 0.000 0.919 114 Q CB 0.876 29.567 28.738 -0.077 0.000 1.185 114 Q HN 0.420 nan 8.270 nan 0.000 0.408 115 E N 4.067 124.211 120.200 -0.092 0.000 2.003 115 E HA 0.051 4.401 4.350 -0.000 0.000 0.279 115 E C -0.500 176.059 176.600 -0.067 0.000 1.132 115 E CA -0.196 56.153 56.400 -0.085 0.000 0.888 115 E CB 0.674 30.337 29.700 -0.061 0.000 1.056 115 E HN 0.502 nan 8.360 nan 0.000 0.399 116 E N 3.388 123.542 120.200 -0.076 0.000 2.351 116 E HA 0.229 4.579 4.350 -0.000 0.000 0.255 116 E C -1.992 174.583 176.600 -0.041 0.000 1.188 116 E CA -1.854 54.513 56.400 -0.055 0.000 0.940 116 E CB 0.064 29.730 29.700 -0.058 0.000 1.094 116 E HN 0.336 nan 8.360 nan 0.000 0.474 117 P HA 0.073 nan 4.420 nan 0.000 0.268 117 P C 0.487 177.773 177.300 -0.022 0.000 1.205 117 P CA 0.505 63.592 63.100 -0.023 0.000 0.771 117 P CB 0.510 32.200 31.700 -0.018 0.000 0.858 118 G N 2.634 111.423 108.800 -0.018 0.000 2.488 118 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.237 118 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.237 118 G C 0.320 175.209 174.900 -0.019 0.000 1.209 118 G CA 0.220 45.310 45.100 -0.015 0.000 0.929 118 G HN 0.680 nan 8.290 nan 0.000 0.578 119 R N 0.859 121.349 120.500 -0.016 0.000 2.509 119 R HA 0.427 4.767 4.340 -0.000 0.000 0.300 119 R C 0.931 177.215 176.300 -0.026 0.000 0.985 119 R CA 0.935 57.024 56.100 -0.018 0.000 1.092 119 R CB -0.449 29.846 30.300 -0.007 0.000 1.237 119 R HN 0.630 nan 8.270 nan 0.000 0.546 120 T N 0.713 115.247 114.554 -0.032 0.000 2.907 120 T HA 0.358 4.708 4.350 -0.000 0.000 0.298 120 T C -0.191 174.450 174.700 -0.099 0.000 1.017 120 T CA 0.030 62.104 62.100 -0.043 0.000 1.118 120 T CB 0.947 69.797 68.868 -0.030 0.000 0.948 120 T HN 0.072 nan 8.240 nan 0.000 0.531 121 L N 2.328 123.450 121.223 -0.168 0.000 2.362 121 L HA 0.631 4.970 4.340 -0.000 0.000 0.271 121 L C 0.005 176.634 176.870 -0.402 0.000 1.002 121 L CA -1.065 53.557 54.840 -0.362 0.000 0.818 121 L CB 2.075 43.749 42.059 -0.642 0.000 1.298 121 L HN 0.432 nan 8.230 nan 0.000 0.420 122 R N 1.847 122.144 120.500 -0.338 0.000 2.247 122 R HA 0.392 4.732 4.340 -0.000 0.000 0.329 122 R C -1.404 174.782 176.300 -0.190 0.000 1.014 122 R CA -0.276 55.717 56.100 -0.177 0.000 0.907 122 R CB 0.217 30.464 30.300 -0.088 0.000 1.146 122 R HN 0.297 nan 8.270 nan 0.000 0.499 123 Y N 1.171 121.466 120.300 -0.008 0.000 2.300 123 Y HA 0.401 4.951 4.550 -0.000 0.000 0.328 123 Y C 0.423 176.321 175.900 -0.003 0.000 1.270 123 Y CA -0.143 57.952 58.100 -0.008 0.000 1.352 123 Y CB 1.732 40.182 38.460 -0.016 0.000 1.286 123 Y HN 0.435 nan 8.280 nan 0.000 0.536 124 S N 2.310 118.121 115.700 0.185 0.000 2.737 124 S HA 0.424 4.894 4.470 -0.000 0.000 0.269 124 S C -0.859 173.807 174.600 0.109 0.000 1.150 124 S CA -0.646 57.625 58.200 0.117 0.000 1.077 124 S CB 0.197 63.437 63.200 0.066 0.000 1.075 124 S HN 0.430 nan 8.310 nan 0.000 0.476 125 I N 2.812 123.450 120.570 0.113 0.000 2.371 125 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 125 I C 0.388 176.611 176.117 0.176 0.000 1.028 125 I CA 0.091 61.404 61.300 0.022 0.000 1.345 125 I CB 0.861 38.696 38.000 -0.277 0.000 1.407 125 I HN 0.552 nan 8.210 nan 0.000 0.501 126 E N 4.394 124.696 120.200 0.169 0.000 2.290 126 E HA 0.353 4.703 4.350 -0.000 0.000 0.274 126 E C -1.073 175.652 176.600 0.208 0.000 0.889 126 E CA -0.552 55.984 56.400 0.225 0.000 0.760 126 E CB 1.684 31.421 29.700 0.063 0.000 1.206 126 E HN 0.592 nan 8.360 nan 0.000 0.419 127 S N 2.130 118.008 115.700 0.296 0.000 2.584 127 S HA 0.026 4.495 4.470 -0.000 0.000 0.270 127 S C 0.316 174.859 174.600 -0.095 0.000 1.346 127 S CA -0.117 58.068 58.200 -0.025 0.000 1.018 127 S CB 0.203 63.374 63.200 -0.049 0.000 0.899 127 S HN 0.498 nan 8.310 nan 0.000 0.542 128 Y N 0.562 120.803 120.300 -0.099 0.000 2.477 128 Y HA 0.369 4.919 4.550 -0.000 0.000 0.303 128 Y C 0.969 176.844 175.900 -0.041 0.000 1.202 128 Y CA 0.397 58.468 58.100 -0.048 0.000 1.282 128 Y CB -0.318 38.106 38.460 -0.060 0.000 1.071 128 Y HN 0.697 nan 8.280 nan 0.000 0.510 129 A N 0.000 122.857 122.820 0.062 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.053 52.037 0.027 0.000 0.836 129 A CB 0.000 19.006 19.000 0.010 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486