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 1dg9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEQVTKSVLF VCLGNICRSP IAEAVFRKLV TDQNISDNWV IDSGAVSDWN DATA SEQUENCE VGRSPDPRAV SCLRNHGINT AHKARQVTKE DFVTFDYILC MDESNLRDLN DATA SEQUENCE RKSNQVKNCR AKIELLGSYD PQKQLIIEDP YYGNDADFET VYQQCVRCCR DATA SEQUENCE AFLEKVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 E N 1.088 121.292 120.200 0.006 0.000 2.366 2 E HA 0.753 5.102 4.350 -0.002 0.000 0.278 2 E C -0.142 176.457 176.600 -0.003 0.000 0.923 2 E CA -0.099 56.302 56.400 0.001 0.000 0.761 2 E CB 1.341 31.040 29.700 -0.002 0.000 1.231 2 E HN 0.772 nan 8.360 nan 0.000 0.443 3 Q N 0.436 120.230 119.800 -0.011 0.000 2.573 3 Q HA 0.552 4.890 4.340 -0.002 0.000 0.388 3 Q C -1.290 174.685 176.000 -0.041 0.000 0.613 3 Q CA -0.850 54.939 55.803 -0.023 0.000 0.962 3 Q CB 1.087 29.813 28.738 -0.019 0.000 1.032 3 Q HN 0.371 nan 8.270 nan 0.000 0.466 4 V N 0.305 120.178 119.914 -0.068 0.000 3.019 4 V HA 0.566 4.685 4.120 -0.002 0.000 0.317 4 V C -0.953 175.049 176.094 -0.152 0.000 1.094 4 V CA -0.252 61.992 62.300 -0.094 0.000 1.000 4 V CB 2.042 33.813 31.823 -0.087 0.000 1.060 4 V HN 0.780 nan 8.190 nan 0.000 0.443 5 T N 4.964 119.428 114.554 -0.151 0.000 2.733 5 T HA 0.449 4.797 4.350 -0.002 0.000 0.294 5 T C -0.396 174.139 174.700 -0.275 0.000 0.956 5 T CA -0.343 61.639 62.100 -0.197 0.000 0.987 5 T CB -0.121 68.681 68.868 -0.111 0.000 0.920 5 T HN 0.714 nan 8.240 nan 0.000 0.470 6 K N 2.788 122.881 120.400 -0.512 0.000 2.166 6 K HA 0.717 5.036 4.320 -0.002 0.000 0.245 6 K C -0.551 175.855 176.600 -0.324 0.000 0.967 6 K CA -0.912 55.018 56.287 -0.594 0.000 0.863 6 K CB 1.764 33.502 32.500 -1.270 0.000 1.107 6 K HN 0.678 nan 8.250 nan 0.000 0.436 7 S N -0.485 115.240 115.700 0.042 0.000 2.546 7 S HA 0.614 5.083 4.470 -0.002 0.000 0.274 7 S C -1.263 173.720 174.600 0.638 0.000 1.121 7 S CA -0.867 57.562 58.200 0.382 0.000 0.887 7 S CB 1.868 65.151 63.200 0.137 0.000 1.094 7 S HN 0.360 nan 8.310 nan 0.000 0.474 8 V N 2.402 122.687 119.914 0.617 0.000 2.808 8 V HA 0.777 4.895 4.120 -0.002 0.000 0.308 8 V C -1.931 173.950 176.094 -0.354 0.000 1.099 8 V CA -0.840 61.531 62.300 0.119 0.000 0.920 8 V CB 1.852 33.549 31.823 -0.210 0.000 1.014 8 V HN 1.060 nan 8.190 nan 0.000 0.425 9 L N 6.886 127.618 121.223 -0.818 0.000 2.325 9 L HA 0.711 5.049 4.340 -0.002 0.000 0.281 9 L C -1.207 175.173 176.870 -0.817 0.000 1.004 9 L CA 0.073 54.297 54.840 -1.027 0.000 0.823 9 L CB 1.322 42.465 42.059 -1.526 0.000 1.236 9 L HN 0.569 nan 8.230 nan 0.000 0.415 10 F N 4.745 124.479 119.950 -0.360 0.000 2.404 10 F HA 0.611 5.138 4.527 -0.002 0.000 0.345 10 F C 0.171 175.833 175.800 -0.231 0.000 1.110 10 F CA -0.428 57.399 58.000 -0.288 0.000 1.130 10 F CB 1.504 40.353 39.000 -0.253 0.000 1.129 10 F HN 0.145 nan 8.300 nan 0.000 0.500 11 V N 2.924 122.815 119.914 -0.038 0.000 2.656 11 V HA 0.569 4.688 4.120 -0.002 0.000 0.307 11 V C -0.282 175.807 176.094 -0.009 0.000 1.051 11 V CA -0.840 61.432 62.300 -0.046 0.000 0.893 11 V CB 1.653 33.423 31.823 -0.088 0.000 0.999 11 V HN 1.093 nan 8.190 nan 0.000 0.426 12 C N 3.423 122.724 119.300 0.002 0.000 3.256 12 C HA 0.719 5.178 4.460 -0.002 0.000 0.361 12 C C 1.187 176.186 174.990 0.016 0.000 1.665 12 C CA -0.562 58.461 59.018 0.009 0.000 1.445 12 C CB 1.016 28.763 27.740 0.011 0.000 2.144 12 C HN 0.750 nan 8.230 nan 0.000 0.448 13 L N 1.745 122.977 121.223 0.015 0.000 2.005 13 L HA 0.281 4.620 4.340 -0.002 0.000 0.207 13 L C 2.123 179.014 176.870 0.035 0.000 1.072 13 L CA 2.896 57.746 54.840 0.017 0.000 0.744 13 L CB -1.008 41.051 42.059 -0.001 0.000 0.895 13 L HN 1.008 nan 8.230 nan 0.000 0.433 14 G N -2.237 106.588 108.800 0.041 0.000 2.921 14 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.213 14 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.213 14 G C 0.681 175.635 174.900 0.090 0.000 1.143 14 G CA 0.345 45.488 45.100 0.071 0.000 0.764 14 G HN 0.594 nan 8.290 nan 0.000 0.542 15 N N -0.159 118.589 118.700 0.079 0.000 2.725 15 N HA -0.205 4.534 4.740 -0.002 0.000 0.249 15 N C 1.157 176.748 175.510 0.135 0.000 1.103 15 N CA 0.798 53.908 53.050 0.100 0.000 0.707 15 N CB -0.712 37.855 38.487 0.132 0.000 1.043 15 N HN 0.597 nan 8.380 nan 0.000 0.553 16 I N -5.499 115.149 120.570 0.130 0.000 4.433 16 I HA 0.247 4.416 4.170 -0.002 0.000 0.322 16 I C 1.526 177.750 176.117 0.178 0.000 1.284 16 I CA -0.244 61.150 61.300 0.155 0.000 1.269 16 I CB 0.248 38.345 38.000 0.163 0.000 1.219 16 I HN 0.104 nan 8.210 nan 0.000 0.436 17 C N 0.862 120.270 119.300 0.181 0.000 2.370 17 C HA 0.324 4.783 4.460 -0.002 0.000 0.348 17 C C 2.746 177.826 174.990 0.149 0.000 1.477 17 C CA 0.137 59.304 59.018 0.248 0.000 2.302 17 C CB -0.311 27.601 27.740 0.287 0.000 2.220 17 C HN 0.345 nan 8.230 nan 0.000 0.625 18 R N 2.370 122.906 120.500 0.059 0.000 2.052 18 R HA -0.071 4.267 4.340 -0.002 0.000 0.226 18 R C 2.400 178.683 176.300 -0.029 0.000 1.145 18 R CA 1.914 58.015 56.100 0.002 0.000 0.952 18 R CB -0.568 29.716 30.300 -0.025 0.000 0.847 18 R HN 0.637 nan 8.270 nan 0.000 0.431 19 S N 0.751 116.436 115.700 -0.024 0.000 2.402 19 S HA 0.007 4.476 4.470 -0.002 0.000 0.229 19 S C -1.079 173.442 174.600 -0.132 0.000 1.021 19 S CA 0.594 58.760 58.200 -0.056 0.000 0.974 19 S CB -0.974 62.222 63.200 -0.006 0.000 0.800 19 S HN 0.112 nan 8.310 nan 0.000 0.484 20 P HA 0.135 nan 4.420 nan 0.000 0.219 20 P C 1.371 178.614 177.300 -0.095 0.000 1.150 20 P CA 0.675 63.687 63.100 -0.146 0.000 0.814 20 P CB -0.135 31.547 31.700 -0.031 0.000 0.787 21 I N -0.365 120.174 120.570 -0.052 0.000 2.202 21 I HA -0.201 3.967 4.170 -0.002 0.000 0.242 21 I C 2.406 178.429 176.117 -0.155 0.000 1.091 21 I CA 1.399 62.684 61.300 -0.025 0.000 1.368 21 I CB -0.847 37.189 38.000 0.061 0.000 1.058 21 I HN -0.105 nan 8.210 nan 0.000 0.410 22 A N 0.340 122.986 122.820 -0.290 0.000 1.883 22 A HA -0.290 4.029 4.320 -0.002 0.000 0.217 22 A C 2.315 179.390 177.584 -0.849 0.000 1.186 22 A CA 2.065 53.738 52.037 -0.608 0.000 0.624 22 A CB -0.767 17.749 19.000 -0.805 0.000 0.822 22 A HN 0.511 nan 8.150 nan 0.000 0.444 23 E N -0.122 119.676 120.200 -0.669 0.000 2.070 23 E HA -0.197 4.152 4.350 -0.002 0.000 0.197 23 E C 2.116 178.638 176.600 -0.130 0.000 1.004 23 E CA 1.328 57.525 56.400 -0.338 0.000 0.805 23 E CB -0.278 29.345 29.700 -0.128 0.000 0.744 23 E HN 0.535 nan 8.360 nan 0.000 0.451 24 A N 0.443 123.196 122.820 -0.111 0.000 1.930 24 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 24 A C 2.402 179.969 177.584 -0.027 0.000 1.175 24 A CA 1.182 53.203 52.037 -0.027 0.000 0.627 24 A CB -0.512 18.490 19.000 0.004 0.000 0.815 24 A HN 0.237 nan 8.150 nan 0.000 0.443 25 V N -1.380 118.491 119.914 -0.071 0.000 2.343 25 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 25 V C 2.242 178.281 176.094 -0.092 0.000 1.051 25 V CA 2.165 64.417 62.300 -0.079 0.000 1.036 25 V CB -0.793 30.927 31.823 -0.173 0.000 0.654 25 V HN 0.633 nan 8.190 nan 0.000 0.451 26 F N 0.900 120.695 119.950 -0.258 0.000 2.134 26 F HA -0.140 4.386 4.527 -0.002 0.000 0.299 26 F C 2.573 178.296 175.800 -0.129 0.000 1.097 26 F CA 1.665 59.548 58.000 -0.195 0.000 1.264 26 F CB -0.221 38.696 39.000 -0.138 0.000 1.001 26 F HN -0.036 nan 8.300 nan 0.000 0.479 27 R N -0.080 120.412 120.500 -0.012 0.000 2.096 27 R HA -0.191 4.148 4.340 -0.002 0.000 0.235 27 R C 2.183 178.405 176.300 -0.131 0.000 1.127 27 R CA 1.523 57.592 56.100 -0.053 0.000 0.968 27 R CB -0.366 29.955 30.300 0.035 0.000 0.861 27 R HN 0.088 nan 8.270 nan 0.000 0.440 28 K N 1.302 121.639 120.400 -0.105 0.000 2.097 28 K HA -0.079 4.240 4.320 -0.002 0.000 0.206 28 K C 1.813 178.321 176.600 -0.153 0.000 1.049 28 K CA 1.276 57.509 56.287 -0.090 0.000 0.933 28 K CB -0.283 32.194 32.500 -0.039 0.000 0.717 28 K HN 0.113 nan 8.250 nan 0.000 0.442 29 L N -0.378 120.694 121.223 -0.252 0.000 2.027 29 L HA -0.142 4.197 4.340 -0.002 0.000 0.206 29 L C 2.266 178.930 176.870 -0.344 0.000 1.074 29 L CA 0.997 55.655 54.840 -0.302 0.000 0.745 29 L CB -0.453 41.350 42.059 -0.427 0.000 0.898 29 L HN -0.008 nan 8.230 nan 0.000 0.433 30 V N -0.591 119.020 119.914 -0.505 0.000 2.427 30 V HA -0.262 3.857 4.120 -0.002 0.000 0.248 30 V C 2.535 178.511 176.094 -0.196 0.000 1.051 30 V CA 2.181 64.217 62.300 -0.440 0.000 1.048 30 V CB -0.422 31.024 31.823 -0.629 0.000 0.666 30 V HN 0.485 nan 8.190 nan 0.000 0.456 31 T N -0.563 113.899 114.554 -0.152 0.000 2.777 31 T HA -0.159 4.190 4.350 -0.002 0.000 0.266 31 T C 1.613 176.275 174.700 -0.063 0.000 1.040 31 T CA 1.519 63.576 62.100 -0.071 0.000 1.141 31 T CB -0.347 68.494 68.868 -0.047 0.000 0.868 31 T HN 0.451 nan 8.240 nan 0.000 0.444 32 D N 1.466 121.817 120.400 -0.082 0.000 2.263 32 D HA -0.056 4.583 4.640 -0.002 0.000 0.208 32 D C 1.863 178.127 176.300 -0.060 0.000 0.971 32 D CA 0.934 54.897 54.000 -0.062 0.000 0.867 32 D CB -0.159 40.604 40.800 -0.062 0.000 0.929 32 D HN 0.485 nan 8.370 nan 0.000 0.492 33 Q N -0.059 119.692 119.800 -0.081 0.000 2.246 33 Q HA 0.106 4.445 4.340 -0.002 0.000 0.202 33 Q C -0.175 175.808 176.000 -0.028 0.000 0.883 33 Q CA -0.233 55.535 55.803 -0.059 0.000 0.952 33 Q CB 0.420 29.110 28.738 -0.081 0.000 1.078 33 Q HN 0.137 nan 8.270 nan 0.000 0.493 34 N N 0.831 119.518 118.700 -0.022 0.000 2.714 34 N HA -0.192 4.546 4.740 -0.002 0.000 0.250 34 N C 0.222 175.749 175.510 0.028 0.000 1.117 34 N CA 1.195 54.247 53.050 0.003 0.000 0.719 34 N CB -1.231 37.260 38.487 0.006 0.000 1.081 34 N HN 0.523 nan 8.380 nan 0.000 0.557 35 I N -4.326 116.267 120.570 0.040 0.000 3.947 35 I HA 0.233 4.402 4.170 -0.002 0.000 0.327 35 I C 1.381 177.619 176.117 0.201 0.000 1.519 35 I CA -0.466 60.907 61.300 0.121 0.000 1.122 35 I CB 0.555 38.656 38.000 0.168 0.000 1.146 35 I HN -0.178 nan 8.210 nan 0.000 0.442 36 S N 1.629 117.399 115.700 0.118 0.000 2.387 36 S HA -0.184 4.285 4.470 -0.002 0.000 0.230 36 S C 1.383 176.098 174.600 0.192 0.000 1.035 36 S CA 1.889 60.178 58.200 0.149 0.000 1.014 36 S CB -0.407 62.842 63.200 0.082 0.000 0.836 36 S HN 0.565 nan 8.310 nan 0.000 0.466 37 D N 1.548 122.027 120.400 0.133 0.000 2.309 37 D HA -0.036 4.603 4.640 -0.002 0.000 0.212 37 D C 0.903 177.265 176.300 0.103 0.000 0.968 37 D CA 0.697 54.758 54.000 0.102 0.000 0.882 37 D CB -0.280 40.558 40.800 0.063 0.000 0.918 37 D HN 0.385 nan 8.370 nan 0.000 0.503 38 N N -0.708 118.080 118.700 0.147 0.000 2.214 38 N HA 0.028 4.767 4.740 -0.002 0.000 0.214 38 N C -0.527 174.931 175.510 -0.088 0.000 1.132 38 N CA -0.005 53.057 53.050 0.020 0.000 0.856 38 N CB 0.589 39.062 38.487 -0.024 0.000 1.020 38 N HN 0.160 nan 8.380 nan 0.000 0.509 39 W N 0.191 121.546 121.300 0.093 0.000 2.915 39 W HA 0.479 5.138 4.660 -0.002 0.000 0.337 39 W C -0.631 175.981 176.519 0.155 0.000 1.102 39 W CA -0.592 56.846 57.345 0.155 0.000 1.224 39 W CB 1.431 31.022 29.460 0.218 0.000 1.416 39 W HN -0.414 nan 8.180 nan 0.000 0.503 40 V N 5.180 125.353 119.914 0.433 0.000 2.384 40 V HA 0.522 4.641 4.120 -0.002 0.000 0.287 40 V C -0.237 176.161 176.094 0.508 0.000 1.020 40 V CA -0.788 61.715 62.300 0.340 0.000 0.850 40 V CB 0.954 32.859 31.823 0.135 0.000 0.987 40 V HN 0.365 nan 8.190 nan 0.000 0.436 41 I N 4.045 124.892 120.570 0.462 0.000 2.608 41 I HA 0.662 4.830 4.170 -0.002 0.000 0.295 41 I C -0.849 175.493 176.117 0.374 0.000 1.049 41 I CA -0.294 61.283 61.300 0.461 0.000 1.063 41 I CB 2.361 40.645 38.000 0.473 0.000 1.248 41 I HN 0.548 nan 8.210 nan 0.000 0.424 42 D N 2.396 122.958 120.400 0.269 0.000 2.643 42 D HA 0.624 5.263 4.640 -0.002 0.000 0.283 42 D C -1.470 174.850 176.300 0.034 0.000 1.242 42 D CA -0.147 53.962 54.000 0.182 0.000 0.863 42 D CB 2.400 43.367 40.800 0.278 0.000 1.382 42 D HN 0.535 nan 8.370 nan 0.000 0.444 43 S N -0.630 115.064 115.700 -0.010 0.000 2.569 43 S HA 0.946 5.415 4.470 -0.002 0.000 0.280 43 S C -0.232 174.373 174.600 0.010 0.000 1.111 43 S CA -0.464 57.684 58.200 -0.086 0.000 0.887 43 S CB 1.954 65.027 63.200 -0.212 0.000 1.095 43 S HN 0.688 nan 8.310 nan 0.000 0.476 44 G N -0.162 108.630 108.800 -0.013 0.000 2.660 44 G HA2 0.798 4.757 3.960 -0.002 0.000 0.290 44 G HA3 0.798 4.757 3.960 -0.002 0.000 0.290 44 G C -1.290 173.620 174.900 0.017 0.000 1.432 44 G CA -0.412 44.706 45.100 0.030 0.000 0.807 44 G HN 1.270 nan 8.290 nan 0.000 0.485 45 A N -0.464 122.379 122.820 0.038 0.000 2.337 45 A HA 0.710 5.029 4.320 -0.002 0.000 0.331 45 A C 0.989 178.594 177.584 0.035 0.000 1.137 45 A CA -0.442 51.621 52.037 0.042 0.000 0.807 45 A CB 1.752 20.794 19.000 0.069 0.000 1.250 45 A HN 1.077 nan 8.150 nan 0.000 0.468 46 V N 1.007 120.943 119.914 0.037 0.000 2.453 46 V HA -0.054 4.064 4.120 -0.002 0.000 0.247 46 V C 1.583 177.711 176.094 0.057 0.000 1.048 46 V CA 2.236 64.563 62.300 0.046 0.000 1.049 46 V CB -0.215 31.631 31.823 0.039 0.000 0.672 46 V HN 0.820 nan 8.190 nan 0.000 0.457 47 S N 0.453 116.191 115.700 0.063 0.000 2.585 47 S HA 0.148 4.617 4.470 -0.002 0.000 0.277 47 S C 0.721 175.389 174.600 0.113 0.000 1.241 47 S CA -0.242 58.011 58.200 0.088 0.000 1.041 47 S CB 1.180 64.432 63.200 0.086 0.000 0.987 47 S HN 0.638 nan 8.310 nan 0.000 0.512 48 D N 2.409 122.890 120.400 0.134 0.000 2.349 48 D HA -0.057 4.581 4.640 -0.002 0.000 0.214 48 D C 1.357 177.750 176.300 0.154 0.000 1.063 48 D CA -0.102 53.969 54.000 0.118 0.000 0.847 48 D CB -0.390 40.462 40.800 0.087 0.000 0.933 48 D HN 0.717 nan 8.370 nan 0.000 0.513 49 W N 1.659 122.959 121.300 -0.000 0.000 2.374 49 W HA -0.100 4.558 4.660 -0.002 0.000 0.288 49 W C -0.080 176.437 176.519 -0.003 0.000 1.218 49 W CA 1.099 58.441 57.345 -0.005 0.000 1.245 49 W CB 0.097 29.547 29.460 -0.018 0.000 1.126 49 W HN -0.003 nan 8.180 nan 0.000 0.545 50 N N 0.117 118.871 118.700 0.090 0.000 2.204 50 N HA -0.003 4.736 4.740 -0.002 0.000 0.219 50 N C 0.138 175.635 175.510 -0.022 0.000 1.151 50 N CA -0.109 52.937 53.050 -0.008 0.000 0.867 50 N CB 0.723 39.267 38.487 0.095 0.000 1.043 50 N HN -0.117 nan 8.380 nan 0.000 0.516 51 V N -0.342 119.558 119.914 -0.023 0.000 2.788 51 V HA 0.306 4.424 4.120 -0.002 0.000 0.307 51 V C 1.367 177.431 176.094 -0.050 0.000 1.069 51 V CA 0.925 63.212 62.300 -0.022 0.000 1.173 51 V CB 0.206 32.023 31.823 -0.010 0.000 0.925 51 V HN 0.494 nan 8.190 nan 0.000 0.492 52 G N 4.226 112.997 108.800 -0.048 0.000 2.234 52 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.260 52 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.260 52 G C 0.465 175.334 174.900 -0.052 0.000 0.987 52 G CA 0.507 45.572 45.100 -0.058 0.000 0.625 52 G HN 1.016 nan 8.290 nan 0.000 0.532 53 R N 0.872 121.350 120.500 -0.036 0.000 2.582 53 R HA 0.547 4.886 4.340 -0.002 0.000 0.271 53 R C 0.526 176.829 176.300 0.005 0.000 1.078 53 R CA 0.071 56.162 56.100 -0.016 0.000 1.127 53 R CB 0.667 30.967 30.300 -0.000 0.000 1.038 53 R HN 0.245 nan 8.270 nan 0.000 0.500 54 S N 2.210 117.917 115.700 0.012 0.000 2.624 54 S HA 0.230 4.699 4.470 -0.002 0.000 0.263 54 S C -2.079 172.559 174.600 0.063 0.000 1.287 54 S CA -1.038 57.181 58.200 0.031 0.000 0.990 54 S CB 0.583 63.794 63.200 0.018 0.000 0.950 54 S HN 0.413 nan 8.310 nan 0.000 0.561 55 P HA 0.093 nan 4.420 nan 0.000 0.272 55 P C -0.295 177.039 177.300 0.056 0.000 1.223 55 P CA -0.431 62.726 63.100 0.094 0.000 0.784 55 P CB 0.275 32.033 31.700 0.097 0.000 0.923 56 D N 2.750 123.195 120.400 0.074 0.000 2.548 56 D HA -0.071 4.568 4.640 -0.002 0.000 0.231 56 D C -1.228 175.024 176.300 -0.079 0.000 1.142 56 D CA -0.880 53.129 54.000 0.015 0.000 0.866 56 D CB 0.621 41.448 40.800 0.044 0.000 1.190 56 D HN 0.160 nan 8.370 nan 0.000 0.469 57 P HA -0.079 nan 4.420 nan 0.000 0.220 57 P C 1.067 178.226 177.300 -0.235 0.000 1.148 57 P CA 1.012 64.031 63.100 -0.135 0.000 0.803 57 P CB 0.224 31.857 31.700 -0.112 0.000 0.782 58 R N -0.307 119.946 120.500 -0.411 0.000 2.148 58 R HA 0.084 4.423 4.340 -0.002 0.000 0.223 58 R C 2.366 178.252 176.300 -0.690 0.000 1.088 58 R CA 1.180 56.871 56.100 -0.681 0.000 0.985 58 R CB -0.748 28.797 30.300 -1.259 0.000 0.880 58 R HN 0.134 nan 8.270 nan 0.000 0.451 59 A N 0.589 123.113 122.820 -0.494 0.000 1.897 59 A HA -0.065 4.254 4.320 -0.002 0.000 0.215 59 A C 2.272 179.818 177.584 -0.062 0.000 1.181 59 A CA 0.993 52.965 52.037 -0.107 0.000 0.620 59 A CB -0.416 18.647 19.000 0.106 0.000 0.821 59 A HN 0.081 nan 8.150 nan 0.000 0.443 60 V N 1.098 120.962 119.914 -0.083 0.000 2.287 60 V HA -0.268 3.850 4.120 -0.002 0.000 0.248 60 V C 3.011 179.061 176.094 -0.073 0.000 1.053 60 V CA 2.532 64.800 62.300 -0.053 0.000 1.027 60 V CB -0.963 30.834 31.823 -0.044 0.000 0.646 60 V HN 0.811 nan 8.190 nan 0.000 0.447 61 S N -1.264 114.368 115.700 -0.114 0.000 2.453 61 S HA -0.206 4.262 4.470 -0.002 0.000 0.231 61 S C 2.014 176.547 174.600 -0.111 0.000 1.005 61 S CA 1.252 59.385 58.200 -0.112 0.000 0.949 61 S CB -0.913 62.214 63.200 -0.122 0.000 0.774 61 S HN 0.639 nan 8.310 nan 0.000 0.510 62 C N 1.103 120.343 119.300 -0.100 0.000 2.476 62 C HA 0.143 4.601 4.460 -0.002 0.000 0.278 62 C C 2.449 177.406 174.990 -0.055 0.000 1.274 62 C CA 0.490 59.475 59.018 -0.055 0.000 1.713 62 C CB -1.579 26.187 27.740 0.043 0.000 2.039 62 C HN 0.514 nan 8.230 nan 0.000 0.484 63 L N 1.328 122.536 121.223 -0.025 0.000 2.083 63 L HA -0.051 4.287 4.340 -0.002 0.000 0.209 63 L C 2.768 179.611 176.870 -0.046 0.000 1.083 63 L CA 1.761 56.593 54.840 -0.013 0.000 0.752 63 L CB -1.285 40.791 42.059 0.028 0.000 0.899 63 L HN 0.395 nan 8.230 nan 0.000 0.433 64 R N -0.695 119.767 120.500 -0.065 0.000 2.105 64 R HA -0.160 4.178 4.340 -0.002 0.000 0.239 64 R C 1.932 178.153 176.300 -0.132 0.000 1.135 64 R CA 1.262 57.316 56.100 -0.077 0.000 0.967 64 R CB -0.331 29.927 30.300 -0.071 0.000 0.861 64 R HN 0.425 nan 8.270 nan 0.000 0.442 65 N N 0.310 118.888 118.700 -0.204 0.000 2.205 65 N HA -0.151 4.588 4.740 -0.002 0.000 0.186 65 N C 0.863 176.070 175.510 -0.504 0.000 1.015 65 N CA 1.385 54.225 53.050 -0.349 0.000 0.862 65 N CB -0.197 38.027 38.487 -0.439 0.000 0.986 65 N HN 0.450 nan 8.380 nan 0.000 0.429 66 H N -1.429 117.506 119.070 -0.225 0.000 2.517 66 H HA 0.339 4.894 4.556 -0.002 0.000 0.282 66 H C 1.153 176.427 175.328 -0.090 0.000 1.023 66 H CA 0.369 56.293 56.048 -0.208 0.000 1.169 66 H CB 0.173 29.667 29.762 -0.446 0.000 1.454 66 H HN 0.218 nan 8.280 nan 0.000 0.556 67 G N 0.819 109.598 108.800 -0.034 0.000 2.143 67 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.248 67 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.248 67 G C 0.047 174.955 174.900 0.013 0.000 0.991 67 G CA 0.243 45.337 45.100 -0.010 0.000 0.689 67 G HN 0.363 nan 8.290 nan 0.000 0.522 68 I N 0.361 120.944 120.570 0.022 0.000 2.562 68 I HA 0.429 4.598 4.170 -0.002 0.000 0.301 68 I C -0.128 176.001 176.117 0.019 0.000 1.003 68 I CA -1.068 60.252 61.300 0.034 0.000 1.127 68 I CB 1.685 39.728 38.000 0.071 0.000 1.304 68 I HN 0.001 nan 8.210 nan 0.000 0.446 69 N N 2.065 120.778 118.700 0.022 0.000 2.381 69 N HA 0.528 5.267 4.740 -0.002 0.000 0.294 69 N C -1.022 174.508 175.510 0.034 0.000 1.216 69 N CA -0.408 52.654 53.050 0.021 0.000 0.803 69 N CB 2.572 41.068 38.487 0.016 0.000 1.372 69 N HN 0.498 nan 8.380 nan 0.000 0.500 70 T N -1.285 113.292 114.554 0.040 0.000 2.900 70 T HA 0.633 4.982 4.350 -0.002 0.000 0.303 70 T C -1.008 173.733 174.700 0.070 0.000 1.142 70 T CA -0.375 61.763 62.100 0.063 0.000 1.007 70 T CB 1.308 70.219 68.868 0.071 0.000 1.156 70 T HN 0.475 nan 8.240 nan 0.000 0.490 71 A N 2.454 125.330 122.820 0.093 0.000 2.609 71 A HA 0.368 4.686 4.320 -0.002 0.000 0.286 71 A C 0.149 177.790 177.584 0.095 0.000 1.138 71 A CA -0.102 51.980 52.037 0.075 0.000 0.960 71 A CB -0.580 18.453 19.000 0.056 0.000 1.208 71 A HN 0.922 nan 8.150 nan 0.000 0.541 72 H N 1.382 120.472 119.070 0.034 0.000 2.790 72 H HA 0.425 4.980 4.556 -0.002 0.000 0.358 72 H C -0.153 175.194 175.328 0.032 0.000 1.103 72 H CA 1.138 57.210 56.048 0.039 0.000 1.426 72 H CB 0.461 30.250 29.762 0.045 0.000 1.424 72 H HN 0.189 nan 8.280 nan 0.000 0.599 73 K N 2.952 122.988 120.400 -0.606 0.000 2.376 73 K HA 0.534 4.853 4.320 -0.002 0.000 0.257 73 K C -0.726 175.582 176.600 -0.487 0.000 0.939 73 K CA -0.921 55.153 56.287 -0.356 0.000 0.809 73 K CB 1.955 34.328 32.500 -0.213 0.000 1.121 73 K HN 0.759 nan 8.250 nan 0.000 0.425 74 A N 3.335 126.079 122.820 -0.126 0.000 2.565 74 A HA 0.080 4.399 4.320 -0.002 0.000 0.237 74 A C 0.060 177.633 177.584 -0.019 0.000 1.053 74 A CA 0.449 52.497 52.037 0.018 0.000 0.755 74 A CB -0.075 18.969 19.000 0.074 0.000 0.980 74 A HN 0.915 nan 8.150 nan 0.000 0.506 75 R N 1.484 122.020 120.500 0.061 0.000 2.774 75 R HA 0.603 4.941 4.340 -0.002 0.000 0.272 75 R C -0.663 175.675 176.300 0.062 0.000 1.000 75 R CA -0.829 55.296 56.100 0.042 0.000 0.906 75 R CB 1.050 31.369 30.300 0.032 0.000 1.227 75 R HN 0.726 nan 8.270 nan 0.000 0.468 76 Q N 1.541 121.368 119.800 0.046 0.000 2.260 76 Q HA 0.318 4.657 4.340 -0.002 0.000 0.242 76 Q C -0.649 175.367 176.000 0.026 0.000 0.932 76 Q CA -0.872 54.957 55.803 0.044 0.000 0.891 76 Q CB 1.756 30.522 28.738 0.047 0.000 1.222 76 Q HN 0.513 nan 8.270 nan 0.000 0.453 77 V N 2.759 122.677 119.914 0.006 0.000 2.811 77 V HA 0.201 4.320 4.120 -0.002 0.000 0.302 77 V C 0.562 176.657 176.094 0.002 0.000 1.063 77 V CA 0.258 62.529 62.300 -0.047 0.000 1.088 77 V CB 1.035 32.799 31.823 -0.099 0.000 0.982 77 V HN 1.025 nan 8.190 nan 0.000 0.485 78 T N 0.981 115.526 114.554 -0.014 0.000 2.888 78 T HA 0.450 4.798 4.350 -0.002 0.000 0.288 78 T C 0.683 175.456 174.700 0.122 0.000 1.063 78 T CA -0.883 61.257 62.100 0.067 0.000 1.010 78 T CB 1.710 70.616 68.868 0.062 0.000 1.214 78 T HN 0.434 nan 8.240 nan 0.000 0.533 79 K N 0.095 120.616 120.400 0.202 0.000 2.097 79 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 79 K C 1.921 178.683 176.600 0.269 0.000 1.049 79 K CA 1.686 58.161 56.287 0.314 0.000 0.933 79 K CB -0.149 32.464 32.500 0.188 0.000 0.717 79 K HN 0.596 nan 8.250 nan 0.000 0.442 80 E N 0.962 121.246 120.200 0.140 0.000 2.150 80 E HA -0.153 4.195 4.350 -0.002 0.000 0.193 80 E C 1.431 178.085 176.600 0.090 0.000 0.985 80 E CA 0.970 57.431 56.400 0.102 0.000 0.814 80 E CB -0.154 29.583 29.700 0.062 0.000 0.752 80 E HN 0.202 nan 8.360 nan 0.000 0.466 81 D N -0.027 120.394 120.400 0.034 0.000 2.172 81 D HA -0.184 4.454 4.640 -0.002 0.000 0.196 81 D C 1.377 177.657 176.300 -0.034 0.000 0.999 81 D CA 0.997 55.009 54.000 0.019 0.000 0.856 81 D CB -0.243 40.397 40.800 -0.266 0.000 0.934 81 D HN 0.276 nan 8.370 nan 0.000 0.453 82 F N 0.013 120.030 119.950 0.112 0.000 2.502 82 F HA -0.067 4.458 4.527 -0.002 0.000 0.298 82 F C 2.209 178.038 175.800 0.050 0.000 1.111 82 F CA 0.281 58.322 58.000 0.068 0.000 1.445 82 F CB 0.031 39.051 39.000 0.033 0.000 1.081 82 F HN -0.093 nan 8.300 nan 0.000 0.558 83 V N -4.291 115.735 119.914 0.186 0.000 3.661 83 V HA 0.101 4.220 4.120 -0.002 0.000 0.271 83 V C 1.616 177.727 176.094 0.028 0.000 1.315 83 V CA 1.001 63.360 62.300 0.098 0.000 1.072 83 V CB -0.536 31.332 31.823 0.076 0.000 0.830 83 V HN 0.334 nan 8.190 nan 0.000 0.443 84 T N -3.159 111.399 114.554 0.008 0.000 3.015 84 T HA 0.361 4.709 4.350 -0.002 0.000 0.250 84 T C 0.259 174.816 174.700 -0.238 0.000 1.057 84 T CA 0.042 62.060 62.100 -0.136 0.000 1.066 84 T CB -0.304 68.433 68.868 -0.217 0.000 0.959 84 T HN 0.280 nan 8.240 nan 0.000 0.488 85 F N 2.242 122.162 119.950 -0.049 0.000 2.397 85 F HA 0.461 4.987 4.527 -0.002 0.000 0.331 85 F C 1.114 176.866 175.800 -0.080 0.000 1.090 85 F CA -1.097 56.873 58.000 -0.050 0.000 1.065 85 F CB 1.375 40.332 39.000 -0.073 0.000 1.184 85 F HN -0.116 nan 8.300 nan 0.000 0.499 86 D N 0.952 121.417 120.400 0.107 0.000 2.149 86 D HA -0.109 4.529 4.640 -0.002 0.000 0.201 86 D C -0.480 175.550 176.300 -0.450 0.000 0.972 86 D CA 1.751 55.643 54.000 -0.179 0.000 0.835 86 D CB 0.049 40.747 40.800 -0.171 0.000 0.966 86 D HN 0.308 nan 8.370 nan 0.000 0.476 87 Y N -0.658 119.724 120.300 0.135 0.000 2.457 87 Y HA 0.475 5.024 4.550 -0.002 0.000 0.343 87 Y C -0.224 175.579 175.900 -0.163 0.000 0.994 87 Y CA -0.789 57.325 58.100 0.023 0.000 1.031 87 Y CB 1.968 40.443 38.460 0.025 0.000 1.246 87 Y HN -0.319 nan 8.280 nan 0.000 0.449 88 I N 5.007 125.553 120.570 -0.040 0.000 2.382 88 I HA 0.366 4.535 4.170 -0.002 0.000 0.285 88 I C -1.121 174.882 176.117 -0.191 0.000 1.007 88 I CA -0.449 60.730 61.300 -0.202 0.000 1.142 88 I CB 1.015 38.914 38.000 -0.168 0.000 1.289 88 I HN 0.383 nan 8.210 nan 0.000 0.453 89 L N 6.714 127.723 121.223 -0.356 0.000 2.305 89 L HA 0.564 4.903 4.340 -0.002 0.000 0.284 89 L C -0.052 176.741 176.870 -0.128 0.000 1.013 89 L CA -0.643 54.039 54.840 -0.263 0.000 0.819 89 L CB 1.328 43.112 42.059 -0.459 0.000 1.227 89 L HN 0.699 nan 8.230 nan 0.000 0.417 90 C N 1.617 120.887 119.300 -0.050 0.000 2.505 90 C HA 0.590 5.049 4.460 -0.002 0.000 0.358 90 C C 1.337 176.329 174.990 0.003 0.000 1.226 90 C CA -0.870 58.138 59.018 -0.017 0.000 1.900 90 C CB 1.662 29.395 27.740 -0.011 0.000 2.306 90 C HN 0.835 nan 8.230 nan 0.000 0.512 91 M N 1.577 121.178 119.600 0.002 0.000 2.325 91 M HA 0.188 4.667 4.480 -0.002 0.000 0.265 91 M C 0.257 176.556 176.300 -0.002 0.000 1.094 91 M CA 1.124 56.423 55.300 -0.001 0.000 1.161 91 M CB -1.333 31.262 32.600 -0.008 0.000 1.358 91 M HN 1.005 nan 8.290 nan 0.000 0.446 92 D N -1.315 119.086 120.400 0.000 0.000 2.652 92 D HA 0.234 4.873 4.640 -0.002 0.000 0.285 92 D C 0.181 176.483 176.300 0.003 0.000 1.173 92 D CA -0.547 53.453 54.000 -0.000 0.000 0.981 92 D CB 0.720 41.518 40.800 -0.003 0.000 1.440 92 D HN -0.010 nan 8.370 nan 0.000 0.485 93 E N -0.243 119.958 120.200 0.002 0.000 2.150 93 E HA -0.085 4.263 4.350 -0.002 0.000 0.193 93 E C 1.611 178.213 176.600 0.005 0.000 0.985 93 E CA 1.099 57.501 56.400 0.003 0.000 0.814 93 E CB -0.090 29.610 29.700 0.000 0.000 0.752 93 E HN 0.354 nan 8.360 nan 0.000 0.466 94 S N 1.272 116.974 115.700 0.003 0.000 2.359 94 S HA -0.179 4.289 4.470 -0.002 0.000 0.224 94 S C 1.676 176.282 174.600 0.010 0.000 1.035 94 S CA 1.455 59.658 58.200 0.004 0.000 1.018 94 S CB -0.380 62.821 63.200 0.001 0.000 0.876 94 S HN 0.333 nan 8.310 nan 0.000 0.448 95 N N 1.023 119.729 118.700 0.011 0.000 2.166 95 N HA -0.084 4.655 4.740 -0.002 0.000 0.186 95 N C 1.696 177.222 175.510 0.026 0.000 1.019 95 N CA 0.902 53.963 53.050 0.017 0.000 0.856 95 N CB -0.220 38.274 38.487 0.012 0.000 0.993 95 N HN 0.165 nan 8.380 nan 0.000 0.426 96 L N 1.705 122.939 121.223 0.020 0.000 2.056 96 L HA -0.083 4.256 4.340 -0.002 0.000 0.207 96 L C 2.056 178.941 176.870 0.025 0.000 1.078 96 L CA 1.520 56.375 54.840 0.025 0.000 0.749 96 L CB -0.225 41.844 42.059 0.017 0.000 0.901 96 L HN 0.023 nan 8.230 nan 0.000 0.433 97 R N -0.425 120.084 120.500 0.016 0.000 2.081 97 R HA -0.153 4.185 4.340 -0.002 0.000 0.235 97 R C 1.913 178.221 176.300 0.014 0.000 1.131 97 R CA 1.526 57.632 56.100 0.010 0.000 0.960 97 R CB -0.680 29.622 30.300 0.004 0.000 0.856 97 R HN 0.407 nan 8.270 nan 0.000 0.436 98 D N 0.863 121.278 120.400 0.024 0.000 2.104 98 D HA -0.143 4.496 4.640 -0.002 0.000 0.194 98 D C 1.992 178.329 176.300 0.061 0.000 0.994 98 D CA 1.174 55.196 54.000 0.036 0.000 0.830 98 D CB -0.194 40.630 40.800 0.039 0.000 0.959 98 D HN 0.188 nan 8.370 nan 0.000 0.452 99 L N 0.719 121.998 121.223 0.092 0.000 2.093 99 L HA -0.108 4.230 4.340 -0.002 0.000 0.208 99 L C 2.123 179.034 176.870 0.068 0.000 1.085 99 L CA 0.737 55.688 54.840 0.184 0.000 0.755 99 L CB -0.389 41.804 42.059 0.223 0.000 0.904 99 L HN -0.017 nan 8.230 nan 0.000 0.435 100 N N 0.280 118.993 118.700 0.022 0.000 2.223 100 N HA -0.196 4.543 4.740 -0.002 0.000 0.185 100 N C 1.924 177.378 175.510 -0.093 0.000 1.016 100 N CA 1.071 54.097 53.050 -0.041 0.000 0.863 100 N CB -0.197 38.279 38.487 -0.018 0.000 0.983 100 N HN 0.344 nan 8.380 nan 0.000 0.429 101 R N 1.646 122.111 120.500 -0.058 0.000 2.073 101 R HA -0.052 4.287 4.340 -0.002 0.000 0.234 101 R C 1.793 178.025 176.300 -0.113 0.000 1.134 101 R CA 1.339 57.401 56.100 -0.065 0.000 0.952 101 R CB 0.060 30.343 30.300 -0.028 0.000 0.850 101 R HN 0.110 nan 8.270 nan 0.000 0.433 102 K N 0.356 120.683 120.400 -0.121 0.000 2.097 102 K HA -0.080 4.239 4.320 -0.002 0.000 0.205 102 K C 2.161 178.461 176.600 -0.501 0.000 1.050 102 K CA 1.558 57.736 56.287 -0.182 0.000 0.938 102 K CB -0.065 32.443 32.500 0.013 0.000 0.718 102 K HN 0.329 nan 8.250 nan 0.000 0.442 103 S N 1.016 116.249 115.700 -0.778 0.000 2.447 103 S HA -0.133 4.336 4.470 -0.002 0.000 0.233 103 S C 1.500 175.821 174.600 -0.465 0.000 1.006 103 S CA 1.251 58.828 58.200 -1.038 0.000 0.957 103 S CB -0.470 62.231 63.200 -0.833 0.000 0.773 103 S HN 0.318 nan 8.310 nan 0.000 0.507 104 N N 1.575 120.103 118.700 -0.288 0.000 2.223 104 N HA -0.084 4.655 4.740 -0.002 0.000 0.185 104 N C 1.748 177.177 175.510 -0.136 0.000 1.016 104 N CA 1.226 54.177 53.050 -0.165 0.000 0.863 104 N CB -0.223 38.196 38.487 -0.113 0.000 0.983 104 N HN 0.588 nan 8.380 nan 0.000 0.429 105 Q N 0.347 120.056 119.800 -0.151 0.000 2.515 105 Q HA 0.048 4.387 4.340 -0.002 0.000 0.212 105 Q C -0.529 175.421 176.000 -0.084 0.000 0.970 105 Q CA 0.295 56.041 55.803 -0.094 0.000 0.941 105 Q CB 0.496 29.193 28.738 -0.068 0.000 0.998 105 Q HN 0.148 nan 8.270 nan 0.000 0.518 106 V N 1.175 121.010 119.914 -0.132 0.000 2.370 106 V HA 0.088 4.207 4.120 -0.002 0.000 0.283 106 V C 0.855 176.912 176.094 -0.063 0.000 1.023 106 V CA -0.455 61.792 62.300 -0.088 0.000 0.857 106 V CB 1.597 33.343 31.823 -0.128 0.000 0.985 106 V HN 0.111 nan 8.190 nan 0.000 0.443 107 K N 4.165 124.548 120.400 -0.028 0.000 1.991 107 K HA -0.052 4.267 4.320 -0.002 0.000 0.207 107 K C 0.566 177.157 176.600 -0.015 0.000 1.045 107 K CA 1.667 57.941 56.287 -0.021 0.000 0.937 107 K CB 0.152 32.646 32.500 -0.010 0.000 0.720 107 K HN 0.807 nan 8.250 nan 0.000 0.438 108 N N 0.702 119.401 118.700 -0.001 0.000 2.839 108 N HA 0.103 4.842 4.740 -0.002 0.000 0.314 108 N C -0.919 174.604 175.510 0.021 0.000 1.449 108 N CA -0.317 52.737 53.050 0.006 0.000 1.050 108 N CB 0.518 39.011 38.487 0.010 0.000 1.364 108 N HN 0.131 nan 8.380 nan 0.000 0.512 109 C N 1.857 121.165 119.300 0.013 0.000 2.651 109 C HA 0.261 4.719 4.460 -0.002 0.000 0.410 109 C C 1.685 176.700 174.990 0.041 0.000 1.372 109 C CA -0.209 58.835 59.018 0.044 0.000 1.707 109 C CB -0.569 27.165 27.740 -0.010 0.000 2.501 109 C HN 0.807 nan 8.230 nan 0.000 0.598 110 R N 4.396 124.933 120.500 0.061 0.000 2.446 110 R HA 0.442 4.780 4.340 -0.002 0.000 0.254 110 R C 0.409 176.714 176.300 0.007 0.000 0.918 110 R CA 0.648 56.759 56.100 0.019 0.000 1.069 110 R CB -0.399 29.901 30.300 0.002 0.000 1.194 110 R HN 0.660 nan 8.270 nan 0.000 0.534 111 A N 1.554 124.414 122.820 0.065 0.000 2.371 111 A HA 0.326 4.644 4.320 -0.002 0.000 0.257 111 A C -0.595 176.995 177.584 0.010 0.000 1.089 111 A CA -0.387 51.670 52.037 0.034 0.000 0.794 111 A CB 0.346 19.414 19.000 0.114 0.000 1.029 111 A HN 0.342 nan 8.150 nan 0.000 0.488 112 K N 2.288 122.645 120.400 -0.072 0.000 2.227 112 K HA 0.533 4.851 4.320 -0.002 0.000 0.280 112 K C -1.232 175.410 176.600 0.070 0.000 1.041 112 K CA -0.195 56.092 56.287 -0.000 0.000 0.905 112 K CB 0.377 32.872 32.500 -0.008 0.000 1.068 112 K HN 0.633 nan 8.250 nan 0.000 0.470 113 I N 4.982 125.603 120.570 0.086 0.000 2.362 113 I HA 0.244 4.412 4.170 -0.002 0.000 0.289 113 I C -0.401 175.763 176.117 0.078 0.000 0.994 113 I CA -0.405 60.944 61.300 0.083 0.000 1.158 113 I CB 1.501 39.563 38.000 0.104 0.000 1.315 113 I HN 0.727 nan 8.210 nan 0.000 0.451 114 E N 6.055 126.297 120.200 0.070 0.000 2.430 114 E HA 0.517 4.866 4.350 -0.002 0.000 0.279 114 E C -1.409 175.221 176.600 0.049 0.000 1.003 114 E CA -1.074 55.369 56.400 0.072 0.000 0.801 114 E CB 1.852 31.622 29.700 0.116 0.000 1.313 114 E HN 0.314 nan 8.360 nan 0.000 0.459 115 L N 1.906 123.154 121.223 0.042 0.000 2.416 115 L HA 0.064 4.402 4.340 -0.002 0.000 0.272 115 L C 1.225 178.145 176.870 0.083 0.000 1.161 115 L CA -0.345 54.517 54.840 0.036 0.000 0.845 115 L CB 0.533 42.603 42.059 0.019 0.000 1.119 115 L HN 0.642 nan 8.230 nan 0.000 0.464 116 L N 3.553 124.814 121.223 0.063 0.000 2.046 116 L HA -0.038 4.301 4.340 -0.002 0.000 0.208 116 L C 2.133 179.097 176.870 0.157 0.000 1.077 116 L CA 2.132 57.030 54.840 0.097 0.000 0.747 116 L CB -0.764 41.319 42.059 0.040 0.000 0.896 116 L HN 0.746 nan 8.230 nan 0.000 0.432 117 G N -1.250 107.596 108.800 0.077 0.000 2.501 117 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.220 117 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.220 117 G C 1.560 176.489 174.900 0.048 0.000 1.114 117 G CA 0.935 46.068 45.100 0.054 0.000 0.757 117 G HN 0.619 nan 8.290 nan 0.000 0.559 118 S N -0.897 114.821 115.700 0.030 0.000 2.547 118 S HA 0.013 4.482 4.470 -0.002 0.000 0.235 118 S C 1.654 176.139 174.600 -0.191 0.000 0.980 118 S CA 0.420 58.562 58.200 -0.095 0.000 0.941 118 S CB -0.426 62.673 63.200 -0.167 0.000 0.763 118 S HN 0.458 nan 8.310 nan 0.000 0.532 119 Y N 1.036 121.354 120.300 0.030 0.000 2.458 119 Y HA 0.364 4.912 4.550 -0.002 0.000 0.256 119 Y C 0.684 176.604 175.900 0.034 0.000 1.159 119 Y CA -0.777 57.355 58.100 0.053 0.000 1.261 119 Y CB 0.115 38.633 38.460 0.096 0.000 1.119 119 Y HN 0.237 nan 8.280 nan 0.000 0.524 120 D N 2.021 122.497 120.400 0.127 0.000 2.382 120 D HA 0.010 4.648 4.640 -0.002 0.000 0.259 120 D C -1.648 174.681 176.300 0.048 0.000 1.224 120 D CA -1.938 52.106 54.000 0.073 0.000 0.894 120 D CB 1.293 42.115 40.800 0.036 0.000 1.127 120 D HN 0.064 nan 8.370 nan 0.000 0.487 121 P HA -0.135 nan 4.420 nan 0.000 0.222 121 P C 0.662 177.973 177.300 0.017 0.000 1.147 121 P CA 1.086 64.205 63.100 0.032 0.000 0.790 121 P CB 0.247 31.964 31.700 0.029 0.000 0.780 122 Q N -0.594 119.214 119.800 0.013 0.000 2.403 122 Q HA 0.068 4.407 4.340 -0.002 0.000 0.203 122 Q C 0.249 176.252 176.000 0.005 0.000 0.932 122 Q CA 0.049 55.856 55.803 0.007 0.000 0.945 122 Q CB 0.060 28.799 28.738 0.003 0.000 1.045 122 Q HN 0.091 nan 8.270 nan 0.000 0.511 123 K N -0.382 120.022 120.400 0.007 0.000 3.407 123 K HA -0.189 4.130 4.320 -0.002 0.000 0.312 123 K C -0.732 175.867 176.600 -0.001 0.000 1.302 123 K CA 0.830 57.118 56.287 0.001 0.000 0.931 123 K CB -1.940 30.558 32.500 -0.002 0.000 1.257 123 K HN 0.489 nan 8.250 nan 0.000 0.454 124 Q N 1.329 121.129 119.800 0.000 0.000 2.452 124 Q HA 0.240 4.579 4.340 -0.002 0.000 0.230 124 Q C 1.568 177.567 176.000 -0.002 0.000 1.180 124 Q CA -0.215 55.587 55.803 -0.003 0.000 0.914 124 Q CB 0.359 29.094 28.738 -0.005 0.000 1.408 124 Q HN 0.235 nan 8.270 nan 0.000 0.520 125 L N 1.643 122.864 121.223 -0.003 0.000 2.042 125 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 125 L C 0.694 177.564 176.870 -0.001 0.000 1.076 125 L CA 0.985 55.824 54.840 -0.002 0.000 0.749 125 L CB 0.179 42.234 42.059 -0.006 0.000 0.893 125 L HN 0.588 nan 8.230 nan 0.000 0.432 126 I N 0.284 120.851 120.570 -0.005 0.000 2.385 126 I HA 0.188 4.357 4.170 -0.002 0.000 0.294 126 I C 0.110 176.219 176.117 -0.014 0.000 0.988 126 I CA -0.359 60.937 61.300 -0.007 0.000 1.265 126 I CB 1.360 39.355 38.000 -0.008 0.000 1.388 126 I HN -0.060 nan 8.210 nan 0.000 0.480 127 I N 5.783 126.343 120.570 -0.018 0.000 2.307 127 I HA 0.155 4.323 4.170 -0.002 0.000 0.287 127 I C 0.524 176.620 176.117 -0.036 0.000 1.054 127 I CA -0.597 60.684 61.300 -0.031 0.000 1.218 127 I CB 0.496 38.475 38.000 -0.035 0.000 1.398 127 I HN 0.431 nan 8.210 nan 0.000 0.475 128 E N 4.417 124.592 120.200 -0.041 0.000 2.373 128 E HA 0.013 4.362 4.350 -0.002 0.000 0.267 128 E C -0.372 176.189 176.600 -0.064 0.000 1.032 128 E CA -0.296 56.081 56.400 -0.040 0.000 0.889 128 E CB 1.010 30.689 29.700 -0.035 0.000 0.984 128 E HN 0.395 nan 8.360 nan 0.000 0.425 129 D N 3.434 123.811 120.400 -0.039 0.000 2.412 129 D HA 0.008 4.646 4.640 -0.002 0.000 0.257 129 D C -1.593 174.659 176.300 -0.079 0.000 1.217 129 D CA -1.402 52.574 54.000 -0.040 0.000 0.897 129 D CB 0.752 41.563 40.800 0.018 0.000 1.132 129 D HN 0.119 nan 8.370 nan 0.000 0.493 130 P HA -0.001 nan 4.420 nan 0.000 0.268 130 P C 1.143 178.292 177.300 -0.250 0.000 1.329 130 P CA -0.149 62.711 63.100 -0.400 0.000 0.899 130 P CB -0.006 31.049 31.700 -1.075 0.000 1.378 131 Y N 1.276 121.465 120.300 -0.184 0.000 2.102 131 Y HA -0.281 4.268 4.550 -0.002 0.000 0.280 131 Y C 1.379 177.172 175.900 -0.178 0.000 1.178 131 Y CA 2.006 60.016 58.100 -0.150 0.000 1.146 131 Y CB -0.790 37.487 38.460 -0.306 0.000 0.968 131 Y HN -0.117 nan 8.280 nan 0.000 0.504 132 Y N 0.069 120.465 120.300 0.159 0.000 2.471 132 Y HA 0.235 4.784 4.550 -0.002 0.000 0.286 132 Y C 1.465 177.386 175.900 0.036 0.000 1.188 132 Y CA -0.220 57.930 58.100 0.083 0.000 1.286 132 Y CB -0.413 38.129 38.460 0.137 0.000 1.072 132 Y HN 0.088 nan 8.280 nan 0.000 0.517 133 G N 0.376 109.245 108.800 0.115 0.000 2.543 133 G HA2 0.306 4.265 3.960 -0.002 0.000 0.267 133 G HA3 0.306 4.265 3.960 -0.002 0.000 0.267 133 G C -0.414 174.576 174.900 0.149 0.000 1.406 133 G CA -0.672 44.487 45.100 0.099 0.000 1.048 133 G HN 0.298 nan 8.290 nan 0.000 0.548 134 N N -1.935 116.855 118.700 0.151 0.000 2.906 134 N HA 0.255 4.994 4.740 -0.002 0.000 0.327 134 N C 0.283 175.950 175.510 0.261 0.000 1.344 134 N CA -0.638 52.509 53.050 0.162 0.000 0.823 134 N CB 0.492 39.031 38.487 0.087 0.000 1.351 134 N HN 0.207 nan 8.380 nan 0.000 0.604 135 D N -0.536 119.956 120.400 0.153 0.000 2.182 135 D HA -0.110 4.529 4.640 -0.002 0.000 0.201 135 D C 1.578 177.990 176.300 0.186 0.000 0.986 135 D CA 1.737 55.827 54.000 0.151 0.000 0.847 135 D CB -0.538 40.279 40.800 0.028 0.000 0.942 135 D HN 0.669 nan 8.370 nan 0.000 0.467 136 A N 0.930 123.827 122.820 0.129 0.000 2.015 136 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 136 A C 1.781 179.430 177.584 0.109 0.000 1.163 136 A CA 1.209 53.309 52.037 0.106 0.000 0.646 136 A CB -0.131 18.910 19.000 0.069 0.000 0.806 136 A HN 0.042 nan 8.150 nan 0.000 0.448 137 D N -0.657 119.806 120.400 0.106 0.000 2.144 137 D HA -0.116 4.523 4.640 -0.002 0.000 0.200 137 D C 1.489 177.772 176.300 -0.030 0.000 0.978 137 D CA 1.091 55.095 54.000 0.007 0.000 0.833 137 D CB -0.332 40.423 40.800 -0.075 0.000 0.961 137 D HN 0.493 nan 8.370 nan 0.000 0.470 138 F N 1.216 121.184 119.950 0.031 0.000 2.186 138 F HA -0.121 4.405 4.527 -0.002 0.000 0.299 138 F C 2.481 178.328 175.800 0.078 0.000 1.090 138 F CA 0.887 58.912 58.000 0.042 0.000 1.307 138 F CB -0.287 38.727 39.000 0.023 0.000 1.019 138 F HN -0.111 nan 8.300 nan 0.000 0.489 139 E N 0.438 120.790 120.200 0.253 0.000 2.110 139 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 139 E C 2.184 178.895 176.600 0.185 0.000 0.988 139 E CA 2.086 58.621 56.400 0.225 0.000 0.804 139 E CB -0.560 29.246 29.700 0.178 0.000 0.745 139 E HN 0.378 nan 8.360 nan 0.000 0.458 140 T N -2.221 112.396 114.554 0.106 0.000 2.867 140 T HA -0.068 4.281 4.350 -0.002 0.000 0.268 140 T C 1.980 176.696 174.700 0.025 0.000 1.057 140 T CA 1.196 63.330 62.100 0.056 0.000 1.136 140 T CB -0.636 68.246 68.868 0.022 0.000 0.874 140 T HN 0.016 nan 8.240 nan 0.000 0.466 141 V N 0.826 120.747 119.914 0.013 0.000 2.343 141 V HA -0.109 4.010 4.120 -0.002 0.000 0.247 141 V C 2.275 178.370 176.094 0.001 0.000 1.051 141 V CA 1.983 64.271 62.300 -0.020 0.000 1.036 141 V CB -1.025 30.764 31.823 -0.057 0.000 0.654 141 V HN 0.645 nan 8.190 nan 0.000 0.451 142 Y N 1.094 121.371 120.300 -0.039 0.000 2.128 142 Y HA -0.270 4.279 4.550 -0.002 0.000 0.284 142 Y C 2.699 178.524 175.900 -0.125 0.000 1.154 142 Y CA 1.914 59.961 58.100 -0.088 0.000 1.149 142 Y CB -0.259 38.142 38.460 -0.098 0.000 0.976 142 Y HN 0.218 nan 8.280 nan 0.000 0.505 143 Q N 0.605 120.336 119.800 -0.115 0.000 2.061 143 Q HA -0.251 4.088 4.340 -0.002 0.000 0.204 143 Q C 2.213 178.092 176.000 -0.202 0.000 0.984 143 Q CA 2.165 57.857 55.803 -0.186 0.000 0.846 143 Q CB -0.618 28.111 28.738 -0.015 0.000 0.902 143 Q HN 0.699 nan 8.270 nan 0.000 0.421 144 Q N -0.466 119.257 119.800 -0.129 0.000 2.084 144 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 144 Q C 2.415 178.329 176.000 -0.145 0.000 0.978 144 Q CA 1.423 57.163 55.803 -0.105 0.000 0.844 144 Q CB -0.161 28.537 28.738 -0.066 0.000 0.898 144 Q HN 0.384 nan 8.270 nan 0.000 0.426 145 C N -0.171 119.006 119.300 -0.205 0.000 2.429 145 C HA -0.096 4.362 4.460 -0.002 0.000 0.277 145 C C 2.702 177.535 174.990 -0.261 0.000 1.262 145 C CA 0.385 59.267 59.018 -0.228 0.000 1.733 145 C CB -0.816 26.762 27.740 -0.269 0.000 2.010 145 C HN 0.343 nan 8.230 nan 0.000 0.483 146 V N 1.041 120.711 119.914 -0.406 0.000 2.287 146 V HA -0.265 3.853 4.120 -0.002 0.000 0.248 146 V C 2.595 178.580 176.094 -0.181 0.000 1.053 146 V CA 2.001 64.086 62.300 -0.358 0.000 1.027 146 V CB -0.684 30.837 31.823 -0.502 0.000 0.646 146 V HN 0.516 nan 8.190 nan 0.000 0.447 147 R N -0.684 119.728 120.500 -0.147 0.000 2.080 147 R HA -0.193 4.146 4.340 -0.002 0.000 0.236 147 R C 2.372 178.666 176.300 -0.010 0.000 1.137 147 R CA 2.000 58.062 56.100 -0.063 0.000 0.943 147 R CB -0.936 29.340 30.300 -0.041 0.000 0.846 147 R HN 0.494 nan 8.270 nan 0.000 0.431 148 C N -0.137 119.159 119.300 -0.007 0.000 2.429 148 C HA -0.117 4.342 4.460 -0.002 0.000 0.277 148 C C 2.969 177.997 174.990 0.063 0.000 1.262 148 C CA 0.153 59.207 59.018 0.061 0.000 1.733 148 C CB -0.859 26.913 27.740 0.054 0.000 2.010 148 C HN 0.625 nan 8.230 nan 0.000 0.483 149 C N 0.421 119.736 119.300 0.024 0.000 2.440 149 C HA -0.065 4.393 4.460 -0.002 0.000 0.278 149 C C 2.858 177.941 174.990 0.155 0.000 1.295 149 C CA 0.685 59.790 59.018 0.144 0.000 1.738 149 C CB -1.325 26.511 27.740 0.160 0.000 1.987 149 C HN 0.585 nan 8.230 nan 0.000 0.492 150 R N 1.177 121.700 120.500 0.037 0.000 2.092 150 R HA -0.081 4.258 4.340 -0.002 0.000 0.231 150 R C 2.391 178.710 176.300 0.031 0.000 1.119 150 R CA 1.564 57.666 56.100 0.004 0.000 0.970 150 R CB -0.466 29.819 30.300 -0.024 0.000 0.864 150 R HN 0.545 nan 8.270 nan 0.000 0.440 151 A N 1.022 123.885 122.820 0.071 0.000 1.898 151 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 151 A C 1.937 179.586 177.584 0.108 0.000 1.181 151 A CA 0.994 53.098 52.037 0.112 0.000 0.620 151 A CB -0.592 18.516 19.000 0.180 0.000 0.819 151 A HN 0.362 nan 8.150 nan 0.000 0.442 152 F N 0.485 120.329 119.950 -0.177 0.000 2.095 152 F HA -0.172 4.354 4.527 -0.003 0.000 0.298 152 F C 1.793 177.473 175.800 -0.199 0.000 1.104 152 F CA 1.796 59.479 58.000 -0.528 0.000 1.232 152 F CB -0.480 38.038 39.000 -0.803 0.000 0.987 152 F HN 0.197 nan 8.300 nan 0.000 0.475 153 L N 0.971 122.063 121.223 -0.218 0.000 2.046 153 L HA -0.167 4.171 4.340 -0.002 0.000 0.208 153 L C 2.252 179.022 176.870 -0.166 0.000 1.077 153 L CA 1.866 56.563 54.840 -0.238 0.000 0.747 153 L CB -1.042 40.952 42.059 -0.108 0.000 0.896 153 L HN 0.130 nan 8.230 nan 0.000 0.432 154 E N 0.595 120.741 120.200 -0.090 0.000 2.110 154 E HA -0.253 4.095 4.350 -0.002 0.000 0.193 154 E C 2.021 178.599 176.600 -0.037 0.000 0.988 154 E CA 1.682 58.057 56.400 -0.041 0.000 0.804 154 E CB -0.385 29.310 29.700 -0.009 0.000 0.745 154 E HN 0.750 nan 8.360 nan 0.000 0.458 155 K N 0.779 121.148 120.400 -0.052 0.000 2.365 155 K HA 0.020 4.339 4.320 -0.002 0.000 0.197 155 K C 1.857 178.417 176.600 -0.067 0.000 1.042 155 K CA 1.079 57.356 56.287 -0.017 0.000 0.987 155 K CB 0.122 32.672 32.500 0.083 0.000 0.779 155 K HN 0.133 nan 8.250 nan 0.000 0.484 156 V N -1.922 117.869 119.914 -0.205 0.000 3.645 156 V HA 0.222 4.340 4.120 -0.002 0.000 0.275 156 V C 1.210 177.303 176.094 -0.001 0.000 1.356 156 V CA -0.474 61.736 62.300 -0.150 0.000 1.051 156 V CB -0.518 31.064 31.823 -0.402 0.000 0.828 156 V HN 0.219 nan 8.190 nan 0.000 0.441 157 R N 0.000 120.517 120.500 0.029 0.000 2.786 157 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 157 R CA 0.000 56.173 56.100 0.122 0.000 0.921 157 R CB 0.000 30.330 30.300 0.049 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535