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 1szo_1_A DATA FIRST_RESID 4 DATA SEQUENCE LATPFQEYSQ KYENIRLERD GGVLLVTVHT EGKSLVWTST AHDELAYCFH DATA SEQUENCE DIACDRENKV VILTGTGPSF CNEIDFTSFN LGTPHDWDEI IFEGQRLLNN DATA SEQUENCE LLSIEVPVIA AVNGPVTNAP EIPVMSDIVL AAESATFQDG PHFPSGIVPG DATA SEQUENCE DGAHVVWPHV LGSNRGRYFL LTGQELDART ALDYGAVNEV LSEQELLPRA DATA SEQUENCE WELARGIAEK PLLARRYARK VLTRQLRRVM EADLSLGLAH EALAAIDLG 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.912 176.870 0.069 0.000 1.165 4 L CA 0.000 54.874 54.840 0.057 0.000 0.813 4 L CB 0.000 42.091 42.059 0.053 0.000 0.961 5 A N 0.640 123.501 122.820 0.068 0.000 2.386 5 A HA 0.563 4.884 4.320 0.001 0.000 0.248 5 A C 0.734 178.383 177.584 0.107 0.000 1.082 5 A CA 0.582 52.663 52.037 0.075 0.000 0.789 5 A CB -0.248 18.784 19.000 0.054 0.000 1.025 5 A HN 0.904 nan 8.150 nan 0.000 0.490 6 T N 5.071 119.705 114.554 0.134 0.000 2.738 6 T HA 0.379 4.729 4.350 0.001 0.000 0.293 6 T C -2.090 172.797 174.700 0.311 0.000 0.913 6 T CA -0.417 61.806 62.100 0.204 0.000 1.103 6 T CB 0.115 69.112 68.868 0.215 0.000 0.880 6 T HN 0.584 nan 8.240 nan 0.000 0.526 7 P HA 0.126 nan 4.420 nan 0.000 0.274 7 P C 0.796 178.246 177.300 0.251 0.000 1.246 7 P CA -0.703 62.550 63.100 0.256 0.000 0.795 7 P CB 0.862 32.649 31.700 0.145 0.000 1.006 8 F N 1.188 121.112 119.950 -0.044 0.000 2.120 8 F HA -0.282 4.246 4.527 0.001 0.000 0.300 8 F C 2.437 178.011 175.800 -0.377 0.000 1.095 8 F CA 1.556 59.273 58.000 -0.472 0.000 1.249 8 F CB -0.129 38.712 39.000 -0.265 0.000 0.995 8 F HN 0.298 nan 8.300 nan 0.000 0.480 9 Q N 0.357 120.035 119.800 -0.203 0.000 2.234 9 Q HA -0.245 4.096 4.340 0.001 0.000 0.206 9 Q C 1.470 177.339 176.000 -0.219 0.000 0.980 9 Q CA 1.938 57.593 55.803 -0.246 0.000 0.869 9 Q CB -0.796 27.890 28.738 -0.086 0.000 0.912 9 Q HN 0.592 nan 8.270 nan 0.000 0.436 10 E N 0.292 120.420 120.200 -0.121 0.000 2.190 10 E HA -0.078 4.272 4.350 0.001 0.000 0.191 10 E C 1.478 178.060 176.600 -0.029 0.000 0.978 10 E CA 1.007 57.379 56.400 -0.047 0.000 0.839 10 E CB -0.004 29.729 29.700 0.055 0.000 0.787 10 E HN 0.682 nan 8.360 nan 0.000 0.473 11 Y N -0.913 119.356 120.300 -0.052 0.000 2.458 11 Y HA 0.237 4.788 4.550 0.002 0.000 0.254 11 Y C 2.063 177.925 175.900 -0.063 0.000 1.120 11 Y CA 0.360 58.444 58.100 -0.028 0.000 1.282 11 Y CB -0.306 38.251 38.460 0.162 0.000 1.109 11 Y HN -0.078 nan 8.280 nan 0.000 0.526 12 S N 0.173 115.522 115.700 -0.585 0.000 2.442 12 S HA -0.180 4.291 4.470 0.001 0.000 0.236 12 S C 1.288 175.758 174.600 -0.216 0.000 1.007 12 S CA 1.246 59.087 58.200 -0.598 0.000 0.965 12 S CB -0.400 61.986 63.200 -1.356 0.000 0.773 12 S HN 0.687 nan 8.310 nan 0.000 0.504 13 Q N -0.046 119.635 119.800 -0.199 0.000 2.179 13 Q HA 0.287 4.628 4.340 0.001 0.000 0.213 13 Q C 1.282 177.197 176.000 -0.142 0.000 0.833 13 Q CA -0.072 55.655 55.803 -0.126 0.000 0.990 13 Q CB 0.453 29.112 28.738 -0.131 0.000 1.132 13 Q HN 0.721 nan 8.270 nan 0.000 0.493 14 K N 0.147 120.403 120.400 -0.239 0.000 2.361 14 K HA 0.015 4.335 4.320 0.001 0.000 0.196 14 K C -0.491 175.776 176.600 -0.555 0.000 1.039 14 K CA 0.518 56.517 56.287 -0.480 0.000 1.001 14 K CB 0.489 32.555 32.500 -0.723 0.000 0.795 14 K HN -0.048 nan 8.250 nan 0.000 0.495 15 Y N 0.951 121.261 120.300 0.015 0.000 2.328 15 Y HA 0.222 4.773 4.550 0.001 0.000 0.333 15 Y C 0.277 176.164 175.900 -0.022 0.000 0.958 15 Y CA -0.978 57.116 58.100 -0.010 0.000 1.167 15 Y CB 1.938 40.403 38.460 0.007 0.000 1.151 15 Y HN -0.021 nan 8.280 nan 0.000 0.470 16 E N 1.230 121.464 120.200 0.057 0.000 2.268 16 E HA -0.114 4.236 4.350 0.001 0.000 0.195 16 E C 0.479 177.003 176.600 -0.127 0.000 0.995 16 E CA 1.128 57.526 56.400 -0.003 0.000 0.836 16 E CB -0.041 29.637 29.700 -0.036 0.000 0.763 16 E HN 0.691 nan 8.360 nan 0.000 0.491 17 N N -0.462 118.137 118.700 -0.169 0.000 2.230 17 N HA 0.217 4.957 4.740 0.001 0.000 0.202 17 N C -0.681 174.654 175.510 -0.291 0.000 1.119 17 N CA 0.058 52.867 53.050 -0.400 0.000 0.851 17 N CB 0.842 39.169 38.487 -0.267 0.000 0.990 17 N HN 0.022 nan 8.380 nan 0.000 0.497 18 I N 0.644 121.200 120.570 -0.024 0.000 2.503 18 I HA 0.242 4.413 4.170 0.001 0.000 0.282 18 I C -0.437 175.835 176.117 0.258 0.000 1.059 18 I CA -0.784 60.586 61.300 0.117 0.000 1.081 18 I CB 1.662 39.687 38.000 0.042 0.000 1.210 18 I HN -0.040 nan 8.210 nan 0.000 0.450 19 R N 6.697 127.386 120.500 0.316 0.000 2.390 19 R HA 0.664 5.005 4.340 0.001 0.000 0.291 19 R C -1.435 174.994 176.300 0.215 0.000 1.070 19 R CA -0.256 55.980 56.100 0.226 0.000 1.014 19 R CB 0.843 31.214 30.300 0.119 0.000 1.007 19 R HN 0.622 nan 8.270 nan 0.000 0.466 20 L N 4.156 125.514 121.223 0.225 0.000 2.406 20 L HA 0.442 4.783 4.340 0.001 0.000 0.272 20 L C -0.870 176.222 176.870 0.371 0.000 0.980 20 L CA -0.510 54.525 54.840 0.325 0.000 0.831 20 L CB 2.178 44.496 42.059 0.432 0.000 1.253 20 L HN 0.671 nan 8.230 nan 0.000 0.406 21 E N 3.115 123.535 120.200 0.366 0.000 2.292 21 E HA 0.588 4.938 4.350 0.001 0.000 0.272 21 E C -1.206 175.565 176.600 0.287 0.000 0.881 21 E CA -0.940 55.667 56.400 0.346 0.000 0.754 21 E CB 3.397 33.250 29.700 0.256 0.000 1.201 21 E HN 0.353 nan 8.360 nan 0.000 0.425 22 R N 1.979 122.632 120.500 0.254 0.000 2.575 22 R HA 0.389 4.730 4.340 0.001 0.000 0.293 22 R C -1.887 174.498 176.300 0.142 0.000 0.983 22 R CA -0.550 55.592 56.100 0.069 0.000 0.887 22 R CB 1.384 31.480 30.300 -0.340 0.000 1.184 22 R HN 0.533 nan 8.270 nan 0.000 0.445 23 D N 2.027 122.542 120.400 0.190 0.000 2.788 23 D HA 0.339 4.980 4.640 0.001 0.000 0.247 23 D C 0.177 176.567 176.300 0.151 0.000 1.236 23 D CA 0.550 54.644 54.000 0.156 0.000 0.898 23 D CB 1.627 42.506 40.800 0.132 0.000 1.401 23 D HN 0.727 nan 8.370 nan 0.000 0.549 24 G N 2.535 111.385 108.800 0.083 0.000 2.283 24 G HA2 -0.015 3.945 3.960 0.001 0.000 0.280 24 G HA3 -0.015 3.945 3.960 0.001 0.000 0.280 24 G C 1.143 176.074 174.900 0.052 0.000 1.029 24 G CA 0.835 45.974 45.100 0.066 0.000 0.840 24 G HN 1.718 nan 8.290 nan 0.000 0.505 25 G N -3.092 105.722 108.800 0.023 0.000 2.205 25 G HA2 -0.100 3.861 3.960 0.001 0.000 0.261 25 G HA3 -0.100 3.861 3.960 0.001 0.000 0.261 25 G C 0.498 175.380 174.900 -0.029 0.000 0.980 25 G CA 0.568 45.657 45.100 -0.018 0.000 0.632 25 G HN 1.676 nan 8.290 nan 0.000 0.533 26 V N 1.789 121.718 119.914 0.026 0.000 2.408 26 V HA 0.551 4.672 4.120 0.001 0.000 0.267 26 V C 0.481 176.537 176.094 -0.065 0.000 1.047 26 V CA -0.418 61.864 62.300 -0.031 0.000 0.937 26 V CB 1.367 33.197 31.823 0.013 0.000 0.999 26 V HN 0.432 nan 8.190 nan 0.000 0.472 27 L N 7.014 128.160 121.223 -0.129 0.000 2.265 27 L HA 0.530 4.870 4.340 0.001 0.000 0.288 27 L C -0.565 176.247 176.870 -0.097 0.000 1.058 27 L CA -0.136 54.637 54.840 -0.111 0.000 0.809 27 L CB 1.199 43.191 42.059 -0.111 0.000 1.179 27 L HN 0.604 nan 8.230 nan 0.000 0.429 28 L N 6.784 128.000 121.223 -0.012 0.000 2.265 28 L HA 0.533 4.873 4.340 0.001 0.000 0.289 28 L C -0.932 176.005 176.870 0.112 0.000 1.033 28 L CA -0.064 54.779 54.840 0.005 0.000 0.814 28 L CB 1.384 43.517 42.059 0.123 0.000 1.203 28 L HN 0.402 nan 8.230 nan 0.000 0.423 29 V N 4.422 124.399 119.914 0.105 0.000 2.347 29 V HA 0.479 4.600 4.120 0.001 0.000 0.280 29 V C 0.024 176.199 176.094 0.135 0.000 1.021 29 V CA -0.400 61.991 62.300 0.152 0.000 0.847 29 V CB 1.307 33.239 31.823 0.180 0.000 0.990 29 V HN 0.831 nan 8.190 nan 0.000 0.444 30 T N 4.606 119.244 114.554 0.140 0.000 2.791 30 T HA 0.451 4.802 4.350 0.001 0.000 0.288 30 T C -0.133 174.649 174.700 0.137 0.000 0.999 30 T CA -0.425 61.744 62.100 0.116 0.000 0.952 30 T CB 1.410 70.345 68.868 0.111 0.000 0.938 30 T HN 0.620 nan 8.240 nan 0.000 0.444 31 V N 2.575 122.500 119.914 0.020 0.000 2.546 31 V HA 0.851 4.972 4.120 0.001 0.000 0.284 31 V C -0.397 175.718 176.094 0.035 0.000 1.050 31 V CA -0.519 61.769 62.300 -0.020 0.000 0.981 31 V CB 0.231 31.974 31.823 -0.133 0.000 0.990 31 V HN 1.128 nan 8.190 nan 0.000 0.474 32 H N 0.507 119.549 119.070 -0.046 0.000 3.003 32 H HA 0.697 5.254 4.556 0.001 0.000 0.327 32 H C -1.097 174.222 175.328 -0.015 0.000 1.353 32 H CA -0.553 55.477 56.048 -0.029 0.000 1.142 32 H CB 1.545 31.299 29.762 -0.013 0.000 1.864 32 H HN 0.536 nan 8.280 nan 0.000 0.529 33 T N 3.081 117.635 114.554 0.000 0.000 2.864 33 T HA 0.217 4.568 4.350 0.001 0.000 0.310 33 T C -0.678 174.097 174.700 0.126 0.000 1.040 33 T CA -0.676 61.404 62.100 -0.033 0.000 0.977 33 T CB 0.551 69.405 68.868 -0.023 0.000 0.976 33 T HN 0.700 nan 8.240 nan 0.000 0.459 34 E N 1.903 122.219 120.200 0.194 0.000 2.297 34 E HA -0.254 4.097 4.350 0.001 0.000 0.228 34 E C 1.164 177.872 176.600 0.179 0.000 1.213 34 E CA 1.194 57.707 56.400 0.189 0.000 0.712 34 E CB -1.718 28.028 29.700 0.077 0.000 1.202 34 E HN 1.327 nan 8.360 nan 0.000 0.376 35 G N -0.717 108.239 108.800 0.261 0.000 2.189 35 G HA2 -0.392 3.569 3.960 0.001 0.000 0.267 35 G HA3 -0.392 3.569 3.960 0.001 0.000 0.267 35 G C 0.430 175.361 174.900 0.051 0.000 0.975 35 G CA 1.254 46.356 45.100 0.003 0.000 0.644 35 G HN 0.386 nan 8.290 nan 0.000 0.537 36 K N 0.160 120.622 120.400 0.103 0.000 2.288 36 K HA 0.611 4.932 4.320 0.001 0.000 0.234 36 K C 0.547 177.196 176.600 0.082 0.000 1.037 36 K CA -0.448 55.882 56.287 0.071 0.000 0.914 36 K CB 0.959 33.492 32.500 0.054 0.000 1.197 36 K HN 0.109 nan 8.250 nan 0.000 0.471 37 S N 1.270 117.005 115.700 0.057 0.000 2.558 37 S HA -0.044 4.427 4.470 0.001 0.000 0.288 37 S C -0.022 174.604 174.600 0.044 0.000 1.318 37 S CA -0.412 57.815 58.200 0.046 0.000 1.056 37 S CB 0.102 63.329 63.200 0.045 0.000 0.853 37 S HN 0.351 nan 8.310 nan 0.000 0.505 38 L N 4.702 125.937 121.223 0.020 0.000 2.540 38 L HA 0.125 4.466 4.340 0.001 0.000 0.276 38 L C -0.572 176.347 176.870 0.082 0.000 1.212 38 L CA 0.594 55.450 54.840 0.028 0.000 0.893 38 L CB 0.116 42.183 42.059 0.012 0.000 1.138 38 L HN 0.421 nan 8.230 nan 0.000 0.491 39 V N 6.665 126.619 119.914 0.066 0.000 2.370 39 V HA 0.145 4.265 4.120 0.001 0.000 0.279 39 V C -0.147 176.026 176.094 0.132 0.000 1.029 39 V CA -0.722 61.635 62.300 0.095 0.000 0.870 39 V CB 1.197 33.044 31.823 0.039 0.000 0.984 39 V HN 0.795 nan 8.190 nan 0.000 0.451 40 W N 6.068 127.370 121.300 0.003 0.000 2.303 40 W HA 0.387 5.048 4.660 0.001 0.000 0.318 40 W C 0.119 176.656 176.519 0.031 0.000 1.362 40 W CA 0.172 57.541 57.345 0.040 0.000 1.234 40 W CB 1.193 30.692 29.460 0.064 0.000 1.248 40 W HN 0.755 nan 8.180 nan 0.000 0.546 41 T N 0.758 114.980 114.554 -0.553 0.000 2.841 41 T HA 0.134 4.485 4.350 0.001 0.000 0.296 41 T C 0.706 174.814 174.700 -0.987 0.000 1.166 41 T CA -0.355 61.350 62.100 -0.658 0.000 1.007 41 T CB 1.536 70.120 68.868 -0.473 0.000 1.253 41 T HN 0.314 nan 8.240 nan 0.000 0.511 42 S N 0.152 114.971 115.700 -1.467 0.000 2.374 42 S HA -0.161 4.309 4.470 0.001 0.000 0.227 42 S C 1.910 176.234 174.600 -0.460 0.000 1.037 42 S CA 2.578 60.160 58.200 -1.029 0.000 1.024 42 S CB -1.312 61.327 63.200 -0.935 0.000 0.861 42 S HN 0.807 nan 8.310 nan 0.000 0.456 43 T N 1.988 116.293 114.554 -0.415 0.000 2.684 43 T HA -0.024 4.326 4.350 0.001 0.000 0.267 43 T C 2.096 176.647 174.700 -0.249 0.000 1.036 43 T CA 1.494 63.441 62.100 -0.254 0.000 1.148 43 T CB -0.829 67.905 68.868 -0.223 0.000 0.863 43 T HN 0.569 nan 8.240 nan 0.000 0.436 44 A N 0.916 123.507 122.820 -0.381 0.000 1.902 44 A HA -0.173 4.148 4.320 0.001 0.000 0.217 44 A C 1.978 179.302 177.584 -0.434 0.000 1.181 44 A CA 2.335 54.127 52.037 -0.409 0.000 0.623 44 A CB -1.027 17.667 19.000 -0.509 0.000 0.818 44 A HN 0.766 nan 8.150 nan 0.000 0.443 45 H N -0.229 118.417 119.070 -0.707 0.000 2.290 45 H HA -0.152 4.405 4.556 0.001 0.000 0.298 45 H C 1.495 176.761 175.328 -0.103 0.000 1.087 45 H CA 2.120 57.944 56.048 -0.373 0.000 1.291 45 H CB -0.046 29.602 29.762 -0.190 0.000 1.369 45 H HN 0.390 nan 8.280 nan 0.000 0.492 46 D N 0.126 120.593 120.400 0.112 0.000 2.149 46 D HA -0.106 4.534 4.640 0.001 0.000 0.201 46 D C 2.072 178.465 176.300 0.155 0.000 0.972 46 D CA 1.054 55.166 54.000 0.187 0.000 0.835 46 D CB -0.218 40.724 40.800 0.236 0.000 0.966 46 D HN 0.591 nan 8.370 nan 0.000 0.476 47 E N 0.324 120.533 120.200 0.016 0.000 2.085 47 E HA -0.144 4.206 4.350 0.001 0.000 0.194 47 E C 2.296 178.681 176.600 -0.359 0.000 0.994 47 E CA 0.532 56.902 56.400 -0.050 0.000 0.801 47 E CB -0.131 29.548 29.700 -0.036 0.000 0.743 47 E HN 0.276 nan 8.360 nan 0.000 0.453 48 L N 0.533 121.534 121.223 -0.369 0.000 2.083 48 L HA -0.204 4.137 4.340 0.001 0.000 0.209 48 L C 2.576 179.042 176.870 -0.673 0.000 1.083 48 L CA 1.012 55.457 54.840 -0.659 0.000 0.752 48 L CB -0.433 41.344 42.059 -0.471 0.000 0.899 48 L HN 0.140 nan 8.230 nan 0.000 0.433 49 A N -0.696 121.942 122.820 -0.304 0.000 1.877 49 A HA -0.244 4.077 4.320 0.001 0.000 0.216 49 A C 2.043 179.503 177.584 -0.207 0.000 1.186 49 A CA 1.577 53.498 52.037 -0.193 0.000 0.620 49 A CB -0.879 18.000 19.000 -0.202 0.000 0.822 49 A HN 0.363 nan 8.150 nan 0.000 0.443 50 Y N -1.206 119.019 120.300 -0.125 0.000 2.200 50 Y HA -0.223 4.328 4.550 0.001 0.000 0.290 50 Y C 2.945 178.788 175.900 -0.097 0.000 1.137 50 Y CA 1.214 59.310 58.100 -0.006 0.000 1.163 50 Y CB -0.798 37.760 38.460 0.164 0.000 0.988 50 Y HN 0.473 nan 8.280 nan 0.000 0.518 51 C N -0.303 118.746 119.300 -0.418 0.000 2.429 51 C HA -0.198 4.263 4.460 0.001 0.000 0.277 51 C C 2.627 177.522 174.990 -0.158 0.000 1.262 51 C CA 0.760 59.450 59.018 -0.547 0.000 1.733 51 C CB -1.588 25.568 27.740 -0.973 0.000 2.010 51 C HN 0.494 nan 8.230 nan 0.000 0.483 52 F N 0.363 120.246 119.950 -0.112 0.000 2.216 52 F HA -0.065 4.463 4.527 0.001 0.000 0.300 52 F C 2.446 178.213 175.800 -0.055 0.000 1.085 52 F CA 1.682 59.641 58.000 -0.067 0.000 1.326 52 F CB -1.590 37.376 39.000 -0.056 0.000 1.027 52 F HN 0.502 nan 8.300 nan 0.000 0.497 53 H N 0.444 119.544 119.070 0.050 0.000 2.290 53 H HA -0.162 4.395 4.556 0.002 0.000 0.298 53 H C 1.571 176.863 175.328 -0.060 0.000 1.087 53 H CA 2.006 58.047 56.048 -0.012 0.000 1.291 53 H CB -0.083 29.655 29.762 -0.040 0.000 1.369 53 H HN 0.099 nan 8.280 nan 0.000 0.492 54 D N 0.638 120.926 120.400 -0.186 0.000 2.123 54 D HA -0.140 4.500 4.640 0.001 0.000 0.196 54 D C 2.501 178.494 176.300 -0.512 0.000 0.992 54 D CA 1.078 54.763 54.000 -0.525 0.000 0.833 54 D CB -0.331 39.914 40.800 -0.925 0.000 0.954 54 D HN 0.474 nan 8.370 nan 0.000 0.455 55 I N 1.117 121.539 120.570 -0.246 0.000 2.179 55 I HA -0.259 3.911 4.170 0.001 0.000 0.242 55 I C 2.501 178.598 176.117 -0.033 0.000 1.088 55 I CA 1.062 62.358 61.300 -0.008 0.000 1.357 55 I CB -0.239 37.844 38.000 0.139 0.000 1.051 55 I HN -0.073 nan 8.210 nan 0.000 0.409 56 A N -0.333 122.444 122.820 -0.071 0.000 1.940 56 A HA -0.249 4.072 4.320 0.001 0.000 0.219 56 A C 2.265 179.789 177.584 -0.100 0.000 1.176 56 A CA 1.939 53.928 52.037 -0.080 0.000 0.631 56 A CB -1.147 17.805 19.000 -0.081 0.000 0.814 56 A HN 0.579 nan 8.150 nan 0.000 0.446 57 C N -0.225 118.966 119.300 -0.182 0.000 2.618 57 C HA 0.135 4.595 4.460 0.001 0.000 0.264 57 C C 0.749 175.709 174.990 -0.049 0.000 1.334 57 C CA -0.062 58.865 59.018 -0.151 0.000 1.731 57 C CB -1.169 26.402 27.740 -0.282 0.000 1.852 57 C HN 0.578 nan 8.230 nan 0.000 0.566 58 D N 0.455 120.851 120.400 -0.006 0.000 2.443 58 D HA 0.159 4.800 4.640 0.001 0.000 0.221 58 D C 1.182 177.511 176.300 0.049 0.000 1.097 58 D CA -0.176 53.876 54.000 0.086 0.000 0.865 58 D CB 0.374 41.318 40.800 0.241 0.000 1.034 58 D HN 0.266 nan 8.370 nan 0.000 0.511 59 R N 2.177 122.697 120.500 0.034 0.000 2.285 59 R HA -0.040 4.301 4.340 0.001 0.000 0.213 59 R C 0.856 177.159 176.300 0.005 0.000 1.068 59 R CA 0.565 56.672 56.100 0.012 0.000 1.004 59 R CB 0.355 30.661 30.300 0.010 0.000 0.873 59 R HN 0.464 nan 8.270 nan 0.000 0.467 60 E N 0.646 120.856 120.200 0.016 0.000 2.427 60 E HA -0.006 4.344 4.350 0.001 0.000 0.196 60 E C -0.100 176.473 176.600 -0.044 0.000 1.028 60 E CA 0.257 56.654 56.400 -0.007 0.000 0.864 60 E CB -0.048 29.656 29.700 0.008 0.000 0.813 60 E HN 0.246 nan 8.360 nan 0.000 0.514 61 N N 1.852 120.528 118.700 -0.041 0.000 2.431 61 N HA 0.017 4.757 4.740 0.001 0.000 0.265 61 N C 0.852 176.333 175.510 -0.048 0.000 1.184 61 N CA 0.263 53.274 53.050 -0.065 0.000 0.943 61 N CB 1.030 39.494 38.487 -0.037 0.000 1.080 61 N HN 0.092 nan 8.380 nan 0.000 0.477 62 K N 0.571 120.939 120.400 -0.052 0.000 2.242 62 K HA 0.181 4.502 4.320 0.001 0.000 0.200 62 K C 0.047 176.618 176.600 -0.048 0.000 1.050 62 K CA 0.570 56.831 56.287 -0.043 0.000 0.981 62 K CB 0.687 33.168 32.500 -0.032 0.000 0.795 62 K HN 0.218 nan 8.250 nan 0.000 0.477 63 V N 0.929 120.807 119.914 -0.061 0.000 3.147 63 V HA 0.233 4.354 4.120 0.001 0.000 0.299 63 V C -1.164 174.874 176.094 -0.094 0.000 1.302 63 V CA -1.097 61.158 62.300 -0.074 0.000 1.015 63 V CB 2.401 34.176 31.823 -0.080 0.000 1.086 63 V HN -0.257 nan 8.190 nan 0.000 0.437 64 V N 3.959 123.820 119.914 -0.089 0.000 2.495 64 V HA 0.592 4.713 4.120 0.001 0.000 0.298 64 V C -0.516 175.515 176.094 -0.105 0.000 1.031 64 V CA -0.447 61.805 62.300 -0.081 0.000 0.871 64 V CB 1.864 33.668 31.823 -0.032 0.000 0.988 64 V HN 0.683 nan 8.190 nan 0.000 0.432 65 I N 5.402 125.891 120.570 -0.135 0.000 2.378 65 I HA 0.454 4.625 4.170 0.001 0.000 0.291 65 I C -0.676 175.432 176.117 -0.015 0.000 0.992 65 I CA -0.381 60.837 61.300 -0.136 0.000 1.154 65 I CB 1.585 39.397 38.000 -0.315 0.000 1.315 65 I HN 0.321 nan 8.210 nan 0.000 0.448 66 L N 5.891 127.151 121.223 0.061 0.000 2.296 66 L HA 0.643 4.984 4.340 0.001 0.000 0.286 66 L C -0.061 176.961 176.870 0.252 0.000 1.023 66 L CA -0.155 54.793 54.840 0.179 0.000 0.812 66 L CB 1.839 44.043 42.059 0.242 0.000 1.223 66 L HN 0.584 nan 8.230 nan 0.000 0.421 67 T N 1.315 116.021 114.554 0.254 0.000 2.762 67 T HA 0.711 5.062 4.350 0.001 0.000 0.301 67 T C -0.315 174.415 174.700 0.051 0.000 1.299 67 T CA -0.085 62.188 62.100 0.288 0.000 1.005 67 T CB 2.001 70.976 68.868 0.177 0.000 1.377 67 T HN 0.712 nan 8.240 nan 0.000 0.504 68 G N -0.069 108.722 108.800 -0.015 0.000 2.938 68 G HA2 0.681 4.642 3.960 0.001 0.000 0.258 68 G HA3 0.681 4.642 3.960 0.001 0.000 0.258 68 G C -0.819 174.076 174.900 -0.007 0.000 1.356 68 G CA -0.339 44.633 45.100 -0.213 0.000 1.052 68 G HN 0.794 nan 8.290 nan 0.000 0.550 69 T N -2.316 112.238 114.554 -0.001 0.000 2.883 69 T HA 0.628 4.979 4.350 0.001 0.000 0.301 69 T C 0.380 175.105 174.700 0.042 0.000 1.158 69 T CA 1.402 63.524 62.100 0.037 0.000 1.007 69 T CB 0.926 69.816 68.868 0.036 0.000 1.186 69 T HN 2.385 nan 8.240 nan 0.000 0.499 70 G N 3.659 112.485 108.800 0.044 0.000 2.645 70 G HA2 -0.151 3.810 3.960 0.001 0.000 0.239 70 G HA3 -0.151 3.810 3.960 0.001 0.000 0.239 70 G C -1.952 172.977 174.900 0.049 0.000 1.331 70 G CA -0.001 45.124 45.100 0.042 0.000 0.890 70 G HN 0.672 nan 8.290 nan 0.000 0.572 71 P HA 0.128 nan 4.420 nan 0.000 0.222 71 P C 0.963 178.294 177.300 0.052 0.000 1.153 71 P CA 1.809 64.936 63.100 0.044 0.000 0.798 71 P CB -0.055 31.666 31.700 0.036 0.000 0.796 72 S N -2.161 113.575 115.700 0.061 0.000 2.568 72 S HA 0.414 4.885 4.470 0.001 0.000 0.302 72 S C 0.414 175.086 174.600 0.120 0.000 1.082 72 S CA -0.737 57.512 58.200 0.082 0.000 1.009 72 S CB 1.122 64.364 63.200 0.070 0.000 1.069 72 S HN -0.088 nan 8.310 nan 0.000 0.500 73 F N 1.690 121.642 119.950 0.004 0.000 2.118 73 F HA 0.317 4.845 4.527 0.001 0.000 0.293 73 F C 0.892 176.728 175.800 0.060 0.000 1.102 73 F CA 0.463 58.480 58.000 0.029 0.000 1.247 73 F CB 0.107 39.105 39.000 -0.003 0.000 1.017 73 F HN 0.791 nan 8.300 nan 0.000 0.475 74 C N 2.712 122.188 119.300 0.293 0.000 3.080 74 C HA 0.314 4.775 4.460 0.001 0.000 0.388 74 C C -0.621 174.453 174.990 0.141 0.000 1.079 74 C CA -0.369 58.761 59.018 0.187 0.000 1.289 74 C CB -0.487 27.393 27.740 0.233 0.000 1.702 74 C HN 0.618 nan 8.230 nan 0.000 0.516 75 N N 3.062 121.824 118.700 0.102 0.000 2.377 75 N HA 0.208 4.949 4.740 0.001 0.000 0.259 75 N C -0.477 175.074 175.510 0.068 0.000 1.332 75 N CA 0.012 53.104 53.050 0.070 0.000 0.877 75 N CB 0.469 38.985 38.487 0.050 0.000 1.299 75 N HN 0.882 nan 8.380 nan 0.000 0.501 76 E N 0.489 120.743 120.200 0.089 0.000 2.331 76 E HA 0.519 4.870 4.350 0.001 0.000 0.275 76 E C -1.731 174.941 176.600 0.120 0.000 0.895 76 E CA -0.784 55.668 56.400 0.087 0.000 0.753 76 E CB 2.432 32.177 29.700 0.075 0.000 1.216 76 E HN 0.239 nan 8.360 nan 0.000 0.434 77 I N 2.369 122.993 120.570 0.090 0.000 2.730 77 I HA 0.350 4.521 4.170 0.001 0.000 0.298 77 I C -1.636 174.509 176.117 0.047 0.000 1.089 77 I CA -0.671 60.677 61.300 0.080 0.000 1.041 77 I CB 1.941 39.892 38.000 -0.082 0.000 1.235 77 I HN 0.493 nan 8.210 nan 0.000 0.423 78 D N 5.734 126.166 120.400 0.052 0.000 2.477 78 D HA 0.216 4.857 4.640 0.001 0.000 0.239 78 D C 0.432 176.817 176.300 0.142 0.000 1.102 78 D CA -0.212 53.827 54.000 0.066 0.000 0.901 78 D CB 0.388 41.189 40.800 0.003 0.000 1.026 78 D HN 0.378 nan 8.370 nan 0.000 0.515 79 F N 1.014 121.089 119.950 0.208 0.000 2.269 79 F HA -0.140 4.388 4.527 0.001 0.000 0.301 79 F C 2.687 178.613 175.800 0.210 0.000 1.082 79 F CA 1.556 59.711 58.000 0.259 0.000 1.360 79 F CB -0.355 38.719 39.000 0.122 0.000 1.041 79 F HN 0.420 nan 8.300 nan 0.000 0.512 80 T N -3.292 111.422 114.554 0.267 0.000 3.035 80 T HA -0.116 4.235 4.350 0.001 0.000 0.268 80 T C 2.045 176.767 174.700 0.037 0.000 1.109 80 T CA 0.957 63.137 62.100 0.133 0.000 1.119 80 T CB -0.709 68.204 68.868 0.075 0.000 0.900 80 T HN 0.286 nan 8.240 nan 0.000 0.503 81 S N -0.002 115.668 115.700 -0.050 0.000 2.515 81 S HA 0.208 4.679 4.470 0.001 0.000 0.231 81 S C 0.147 174.501 174.600 -0.408 0.000 0.987 81 S CA -0.530 57.504 58.200 -0.277 0.000 0.936 81 S CB -0.757 62.178 63.200 -0.442 0.000 0.766 81 S HN 0.491 nan 8.310 nan 0.000 0.528 82 F N 2.200 122.103 119.950 -0.078 0.000 2.425 82 F HA 0.515 5.043 4.527 0.001 0.000 0.331 82 F C 0.305 176.034 175.800 -0.119 0.000 1.085 82 F CA -1.313 56.609 58.000 -0.131 0.000 1.028 82 F CB 0.820 39.737 39.000 -0.139 0.000 1.177 82 F HN -0.043 nan 8.300 nan 0.000 0.487 83 N N 3.713 122.417 118.700 0.005 0.000 2.457 83 N HA 0.327 5.068 4.740 0.001 0.000 0.250 83 N C -0.138 175.252 175.510 -0.201 0.000 0.982 83 N CA -0.160 52.853 53.050 -0.063 0.000 0.941 83 N CB 1.455 39.900 38.487 -0.070 0.000 1.120 83 N HN 0.618 nan 8.380 nan 0.000 0.505 84 L N 0.329 121.478 121.223 -0.122 0.000 2.959 84 L HA 0.319 4.660 4.340 0.001 0.000 0.259 84 L C 1.712 178.724 176.870 0.236 0.000 1.185 84 L CA -0.035 54.742 54.840 -0.106 0.000 0.998 84 L CB 0.614 42.709 42.059 0.060 0.000 1.337 84 L HN 0.510 nan 8.230 nan 0.000 0.555 85 G N 0.015 108.876 108.800 0.102 0.000 2.719 85 G HA2 0.026 3.987 3.960 0.001 0.000 0.211 85 G HA3 0.026 3.987 3.960 0.001 0.000 0.211 85 G C 0.673 175.633 174.900 0.100 0.000 1.140 85 G CA 0.825 45.989 45.100 0.107 0.000 0.790 85 G HN 0.332 nan 8.290 nan 0.000 0.529 86 T N -3.687 110.907 114.554 0.067 0.000 2.896 86 T HA 0.563 4.913 4.350 0.001 0.000 0.297 86 T C -2.441 172.283 174.700 0.041 0.000 1.108 86 T CA -1.533 60.542 62.100 -0.042 0.000 1.004 86 T CB 2.705 71.359 68.868 -0.356 0.000 1.159 86 T HN -0.204 nan 8.240 nan 0.000 0.499 87 P HA -0.144 nan 4.420 nan 0.000 0.215 87 P C 1.581 178.962 177.300 0.135 0.000 1.153 87 P CA 1.371 64.541 63.100 0.115 0.000 0.853 87 P CB -0.222 31.530 31.700 0.088 0.000 0.788 88 H N -1.526 117.623 119.070 0.131 0.000 2.428 88 H HA -0.007 4.549 4.556 0.001 0.000 0.296 88 H C 1.053 176.442 175.328 0.103 0.000 1.062 88 H CA 0.976 57.084 56.048 0.101 0.000 1.350 88 H CB -0.913 28.885 29.762 0.060 0.000 1.403 88 H HN 0.102 nan 8.280 nan 0.000 0.533 89 D N 0.972 121.271 120.400 -0.167 0.000 2.117 89 D HA -0.138 4.503 4.640 0.001 0.000 0.198 89 D C 1.821 178.103 176.300 -0.030 0.000 0.982 89 D CA 0.816 54.772 54.000 -0.074 0.000 0.828 89 D CB -0.539 40.157 40.800 -0.174 0.000 0.967 89 D HN 0.463 nan 8.370 nan 0.000 0.464 90 W N 1.314 122.611 121.300 -0.005 0.000 2.402 90 W HA -0.122 4.539 4.660 0.002 0.000 0.286 90 W C 2.074 178.646 176.519 0.087 0.000 1.221 90 W CA 0.713 58.084 57.345 0.043 0.000 1.257 90 W CB -0.149 29.326 29.460 0.024 0.000 1.120 90 W HN -0.029 nan 8.180 nan 0.000 0.551 91 D N 0.181 120.764 120.400 0.304 0.000 2.178 91 D HA -0.186 4.455 4.640 0.001 0.000 0.201 91 D C 1.682 178.130 176.300 0.246 0.000 0.980 91 D CA 1.483 55.639 54.000 0.259 0.000 0.842 91 D CB -0.021 40.897 40.800 0.197 0.000 0.948 91 D HN 0.199 nan 8.370 nan 0.000 0.472 92 E N -0.366 119.943 120.200 0.182 0.000 2.110 92 E HA -0.135 4.216 4.350 0.001 0.000 0.193 92 E C 2.285 179.017 176.600 0.220 0.000 0.988 92 E CA 0.659 57.164 56.400 0.175 0.000 0.804 92 E CB 0.006 29.770 29.700 0.107 0.000 0.745 92 E HN 0.430 nan 8.360 nan 0.000 0.458 93 I N 0.857 121.518 120.570 0.152 0.000 2.252 93 I HA -0.249 3.921 4.170 0.001 0.000 0.245 93 I C 2.323 178.625 176.117 0.308 0.000 1.102 93 I CA 0.952 62.337 61.300 0.142 0.000 1.385 93 I CB -0.137 37.785 38.000 -0.129 0.000 1.064 93 I HN 0.089 nan 8.210 nan 0.000 0.414 94 I N -0.037 120.746 120.570 0.356 0.000 2.179 94 I HA -0.327 3.844 4.170 0.001 0.000 0.242 94 I C 2.495 178.789 176.117 0.295 0.000 1.088 94 I CA 1.606 63.113 61.300 0.345 0.000 1.357 94 I CB -0.349 37.847 38.000 0.327 0.000 1.051 94 I HN 0.146 nan 8.210 nan 0.000 0.409 95 F N 1.859 121.912 119.950 0.172 0.000 2.102 95 F HA -0.221 4.306 4.527 0.001 0.000 0.298 95 F C 2.529 178.399 175.800 0.116 0.000 1.105 95 F CA 1.661 59.735 58.000 0.124 0.000 1.239 95 F CB -0.057 39.004 39.000 0.103 0.000 0.991 95 F HN -0.007 nan 8.300 nan 0.000 0.474 96 E N -0.012 120.372 120.200 0.308 0.000 2.216 96 E HA -0.026 4.325 4.350 0.001 0.000 0.192 96 E C 2.471 179.156 176.600 0.143 0.000 0.988 96 E CA 0.901 57.422 56.400 0.203 0.000 0.834 96 E CB -0.958 28.953 29.700 0.352 0.000 0.772 96 E HN 0.522 nan 8.360 nan 0.000 0.479 97 G N 1.146 110.124 108.800 0.298 0.000 2.408 97 G HA2 -0.279 3.681 3.960 0.001 0.000 0.217 97 G HA3 -0.279 3.681 3.960 0.001 0.000 0.217 97 G C 1.555 176.521 174.900 0.111 0.000 1.150 97 G CA 0.443 45.707 45.100 0.272 0.000 0.776 97 G HN 0.244 nan 8.290 nan 0.000 0.542 98 Q N -0.146 119.681 119.800 0.045 0.000 2.050 98 Q HA -0.013 4.328 4.340 0.001 0.000 0.202 98 Q C 2.807 178.736 176.000 -0.117 0.000 0.980 98 Q CA 1.041 56.817 55.803 -0.045 0.000 0.840 98 Q CB -0.152 28.521 28.738 -0.108 0.000 0.898 98 Q HN 0.349 nan 8.270 nan 0.000 0.424 99 R N 0.356 120.729 120.500 -0.212 0.000 2.096 99 R HA -0.127 4.214 4.340 0.001 0.000 0.235 99 R C 2.363 178.602 176.300 -0.102 0.000 1.127 99 R CA 0.968 56.933 56.100 -0.225 0.000 0.968 99 R CB -0.418 29.678 30.300 -0.340 0.000 0.861 99 R HN 0.284 nan 8.270 nan 0.000 0.440 100 L N 0.865 122.048 121.223 -0.067 0.000 1.989 100 L HA -0.213 4.128 4.340 0.001 0.000 0.211 100 L C 2.098 179.035 176.870 0.111 0.000 1.071 100 L CA 1.538 56.395 54.840 0.029 0.000 0.749 100 L CB -0.112 41.914 42.059 -0.055 0.000 0.890 100 L HN 0.198 nan 8.230 nan 0.000 0.431 101 L N -0.752 120.493 121.223 0.037 0.000 2.131 101 L HA -0.119 4.222 4.340 0.001 0.000 0.206 101 L C 2.280 179.114 176.870 -0.060 0.000 1.087 101 L CA 0.588 55.423 54.840 -0.009 0.000 0.767 101 L CB -0.703 41.349 42.059 -0.012 0.000 0.917 101 L HN 0.338 nan 8.230 nan 0.000 0.441 102 N N 0.425 119.091 118.700 -0.057 0.000 2.188 102 N HA -0.140 4.601 4.740 0.001 0.000 0.184 102 N C 1.574 177.049 175.510 -0.058 0.000 1.018 102 N CA 1.055 54.062 53.050 -0.071 0.000 0.858 102 N CB -0.381 38.059 38.487 -0.078 0.000 0.989 102 N HN 0.304 nan 8.380 nan 0.000 0.426 103 N N 1.148 119.833 118.700 -0.024 0.000 2.188 103 N HA -0.094 4.646 4.740 0.001 0.000 0.184 103 N C 1.765 177.250 175.510 -0.042 0.000 1.018 103 N CA 0.295 53.361 53.050 0.027 0.000 0.858 103 N CB -0.544 38.008 38.487 0.108 0.000 0.989 103 N HN 0.154 nan 8.380 nan 0.000 0.426 104 L N 1.155 122.286 121.223 -0.152 0.000 2.012 104 L HA -0.039 4.301 4.340 0.001 0.000 0.210 104 L C 1.820 178.512 176.870 -0.297 0.000 1.073 104 L CA 1.465 56.010 54.840 -0.491 0.000 0.748 104 L CB -0.770 40.920 42.059 -0.615 0.000 0.891 104 L HN 0.139 nan 8.230 nan 0.000 0.431 105 L N -0.589 120.517 121.223 -0.195 0.000 2.376 105 L HA -0.097 4.244 4.340 0.001 0.000 0.219 105 L C 2.386 179.189 176.870 -0.112 0.000 1.133 105 L CA 1.018 55.766 54.840 -0.153 0.000 0.816 105 L CB -0.578 41.401 42.059 -0.134 0.000 0.933 105 L HN 0.512 nan 8.230 nan 0.000 0.449 106 S N -0.636 115.009 115.700 -0.091 0.000 2.527 106 S HA 0.065 4.536 4.470 0.001 0.000 0.222 106 S C 0.897 175.462 174.600 -0.058 0.000 0.985 106 S CA -0.292 57.874 58.200 -0.057 0.000 0.921 106 S CB -0.436 62.749 63.200 -0.025 0.000 0.772 106 S HN 0.232 nan 8.310 nan 0.000 0.529 107 I N 2.604 123.121 120.570 -0.088 0.000 2.662 107 I HA 0.032 4.203 4.170 0.001 0.000 0.285 107 I C 0.641 176.722 176.117 -0.060 0.000 1.161 107 I CA 0.495 61.747 61.300 -0.079 0.000 1.415 107 I CB 0.459 38.387 38.000 -0.119 0.000 1.385 107 I HN 0.356 nan 8.210 nan 0.000 0.552 108 E N 6.208 126.389 120.200 -0.032 0.000 2.511 108 E HA 0.172 4.523 4.350 0.001 0.000 0.214 108 E C -0.631 175.965 176.600 -0.007 0.000 1.062 108 E CA -0.169 56.228 56.400 -0.005 0.000 1.213 108 E CB 0.523 30.242 29.700 0.031 0.000 1.214 108 E HN 0.530 nan 8.360 nan 0.000 0.441 109 V N -3.071 116.825 119.914 -0.030 0.000 3.001 109 V HA 0.614 4.735 4.120 0.001 0.000 0.314 109 V C -2.920 173.146 176.094 -0.047 0.000 1.099 109 V CA -3.314 58.965 62.300 -0.035 0.000 0.989 109 V CB 1.809 33.608 31.823 -0.041 0.000 1.040 109 V HN -0.130 nan 8.190 nan 0.000 0.434 110 P HA 0.252 nan 4.420 nan 0.000 0.266 110 P C -0.773 176.487 177.300 -0.067 0.000 1.195 110 P CA 0.179 63.247 63.100 -0.054 0.000 0.768 110 P CB 0.673 32.346 31.700 -0.046 0.000 0.838 111 V N 5.361 125.230 119.914 -0.075 0.000 2.448 111 V HA 0.395 4.516 4.120 0.001 0.000 0.295 111 V C 0.268 176.320 176.094 -0.071 0.000 1.025 111 V CA -0.419 61.833 62.300 -0.080 0.000 0.859 111 V CB 1.415 33.174 31.823 -0.106 0.000 0.988 111 V HN 0.380 nan 8.190 nan 0.000 0.431 112 I N 3.943 124.473 120.570 -0.066 0.000 2.378 112 I HA 0.691 4.862 4.170 0.001 0.000 0.291 112 I C 0.414 176.513 176.117 -0.030 0.000 0.992 112 I CA -0.485 60.781 61.300 -0.057 0.000 1.154 112 I CB 1.839 39.792 38.000 -0.078 0.000 1.315 112 I HN 0.682 nan 8.210 nan 0.000 0.448 113 A N 5.142 127.954 122.820 -0.013 0.000 2.301 113 A HA 0.840 5.161 4.320 0.001 0.000 0.312 113 A C -0.132 177.475 177.584 0.039 0.000 1.182 113 A CA -0.465 51.587 52.037 0.025 0.000 0.826 113 A CB 0.928 19.928 19.000 0.000 0.000 1.134 113 A HN 0.806 nan 8.150 nan 0.000 0.501 114 A N 2.695 125.568 122.820 0.089 0.000 2.586 114 A HA 0.551 4.871 4.320 0.001 0.000 0.320 114 A C -0.591 177.089 177.584 0.160 0.000 1.281 114 A CA -0.358 51.739 52.037 0.100 0.000 0.775 114 A CB 0.276 19.328 19.000 0.087 0.000 1.122 114 A HN 0.909 nan 8.150 nan 0.000 0.470 115 V N 4.623 124.594 119.914 0.094 0.000 2.356 115 V HA 0.053 4.174 4.120 0.001 0.000 0.258 115 V C 1.199 177.351 176.094 0.096 0.000 1.065 115 V CA -0.123 62.202 62.300 0.042 0.000 0.935 115 V CB -0.037 31.719 31.823 -0.112 0.000 1.061 115 V HN 0.954 nan 8.190 nan 0.000 0.484 116 N N 3.916 122.735 118.700 0.198 0.000 2.467 116 N HA 0.124 4.865 4.740 0.001 0.000 0.184 116 N C 0.547 176.113 175.510 0.093 0.000 1.106 116 N CA 0.868 54.002 53.050 0.139 0.000 0.892 116 N CB 1.280 39.859 38.487 0.153 0.000 0.969 116 N HN 0.668 nan 8.380 nan 0.000 0.454 117 G N -0.138 108.708 108.800 0.077 0.000 2.428 117 G HA2 0.290 4.251 3.960 0.001 0.000 0.305 117 G HA3 0.290 4.251 3.960 0.001 0.000 0.305 117 G C -3.268 171.608 174.900 -0.040 0.000 1.260 117 G CA -0.880 44.233 45.100 0.021 0.000 0.853 117 G HN -0.097 nan 8.290 nan 0.000 0.480 118 P HA 0.284 nan 4.420 nan 0.000 0.263 118 P C -0.467 176.809 177.300 -0.040 0.000 1.175 118 P CA 0.155 63.206 63.100 -0.081 0.000 0.761 118 P CB 1.206 32.892 31.700 -0.024 0.000 0.794 119 V N 4.080 123.907 119.914 -0.145 0.000 2.409 119 V HA 0.347 4.468 4.120 0.001 0.000 0.290 119 V C 0.696 176.790 176.094 -0.001 0.000 1.017 119 V CA 0.138 62.423 62.300 -0.024 0.000 0.841 119 V CB 1.401 33.164 31.823 -0.099 0.000 1.003 119 V HN 0.724 nan 8.190 nan 0.000 0.426 120 T N 1.800 116.371 114.554 0.028 0.000 3.040 120 T HA 0.395 4.746 4.350 0.001 0.000 0.266 120 T C 0.323 175.018 174.700 -0.008 0.000 1.005 120 T CA -0.248 61.864 62.100 0.019 0.000 0.906 120 T CB -0.121 68.754 68.868 0.012 0.000 1.082 120 T HN 0.521 nan 8.240 nan 0.000 0.531 121 N N 1.439 120.099 118.700 -0.065 0.000 2.296 121 N HA 0.547 5.288 4.740 0.001 0.000 0.294 121 N C 0.032 175.293 175.510 -0.415 0.000 1.033 121 N CA 0.106 52.981 53.050 -0.292 0.000 0.839 121 N CB 1.880 40.128 38.487 -0.399 0.000 1.395 121 N HN 0.362 nan 8.380 nan 0.000 0.479 122 A N 2.138 124.698 122.820 -0.434 0.000 2.745 122 A HA -0.136 4.185 4.320 0.001 0.000 0.296 122 A C -1.153 176.451 177.584 0.033 0.000 1.500 122 A CA 0.435 52.313 52.037 -0.266 0.000 0.766 122 A CB -1.298 17.299 19.000 -0.672 0.000 1.030 122 A HN 0.621 nan 8.150 nan 0.000 0.489 123 P HA -0.179 nan 4.420 nan 0.000 0.226 123 P C 1.360 178.881 177.300 0.367 0.000 1.153 123 P CA 1.288 64.603 63.100 0.357 0.000 0.777 123 P CB 0.014 32.072 31.700 0.597 0.000 0.794 124 E N 0.848 121.222 120.200 0.290 0.000 2.204 124 E HA -0.142 4.208 4.350 0.001 0.000 0.194 124 E C 1.973 178.515 176.600 -0.097 0.000 0.989 124 E CA 0.789 57.142 56.400 -0.079 0.000 0.824 124 E CB -1.155 28.491 29.700 -0.089 0.000 0.756 124 E HN 0.288 nan 8.360 nan 0.000 0.477 125 I N 2.178 122.766 120.570 0.031 0.000 2.113 125 I HA -0.181 3.990 4.170 0.001 0.000 0.238 125 I C -0.296 175.824 176.117 0.006 0.000 1.070 125 I CA 1.617 62.951 61.300 0.057 0.000 1.332 125 I CB -1.434 36.700 38.000 0.224 0.000 1.044 125 I HN 0.144 nan 8.210 nan 0.000 0.402 126 P HA -0.094 nan 4.420 nan 0.000 0.218 126 P C 1.790 179.036 177.300 -0.090 0.000 1.149 126 P CA 1.333 64.395 63.100 -0.063 0.000 0.817 126 P CB -0.033 31.519 31.700 -0.247 0.000 0.785 127 V N -0.608 119.222 119.914 -0.140 0.000 3.217 127 V HA -0.040 4.081 4.120 0.001 0.000 0.264 127 V C 2.394 178.322 176.094 -0.275 0.000 1.135 127 V CA 1.099 63.245 62.300 -0.256 0.000 1.142 127 V CB -1.149 30.399 31.823 -0.457 0.000 0.754 127 V HN 0.047 nan 8.190 nan 0.000 0.484 128 M N -0.619 118.838 119.600 -0.239 0.000 2.557 128 M HA 0.001 4.481 4.480 0.001 0.000 0.259 128 M C 1.035 177.235 176.300 -0.167 0.000 1.086 128 M CA 0.391 55.563 55.300 -0.215 0.000 1.096 128 M CB -0.110 32.362 32.600 -0.213 0.000 1.424 128 M HN 0.228 nan 8.290 nan 0.000 0.488 129 S N 0.864 116.480 115.700 -0.140 0.000 2.584 129 S HA -0.016 4.455 4.470 0.001 0.000 0.270 129 S C 0.797 175.337 174.600 -0.100 0.000 1.346 129 S CA -0.548 57.585 58.200 -0.112 0.000 1.018 129 S CB 0.567 63.719 63.200 -0.080 0.000 0.899 129 S HN 0.311 nan 8.310 nan 0.000 0.542 130 D N 0.347 120.696 120.400 -0.085 0.000 2.224 130 D HA 0.055 4.696 4.640 0.001 0.000 0.205 130 D C 0.240 176.504 176.300 -0.061 0.000 0.965 130 D CA 1.192 55.150 54.000 -0.070 0.000 0.852 130 D CB 0.146 40.910 40.800 -0.061 0.000 0.947 130 D HN 0.354 nan 8.370 nan 0.000 0.494 131 I N 0.847 121.383 120.570 -0.058 0.000 2.534 131 I HA 0.158 4.329 4.170 0.001 0.000 0.288 131 I C -1.011 175.080 176.117 -0.043 0.000 1.077 131 I CA -0.698 60.574 61.300 -0.046 0.000 1.051 131 I CB 3.115 41.092 38.000 -0.037 0.000 1.234 131 I HN -0.394 nan 8.210 nan 0.000 0.425 132 V N 7.190 127.081 119.914 -0.039 0.000 2.376 132 V HA 0.470 4.591 4.120 0.001 0.000 0.287 132 V C -0.203 175.893 176.094 0.003 0.000 1.015 132 V CA -0.473 61.812 62.300 -0.025 0.000 0.834 132 V CB 1.547 33.336 31.823 -0.057 0.000 1.001 132 V HN 0.454 nan 8.190 nan 0.000 0.428 133 L N 4.203 125.441 121.223 0.026 0.000 2.317 133 L HA 0.942 5.282 4.340 0.001 0.000 0.281 133 L C 0.167 177.084 176.870 0.079 0.000 1.024 133 L CA -0.570 54.297 54.840 0.044 0.000 0.810 133 L CB 1.855 43.937 42.059 0.037 0.000 1.240 133 L HN 0.688 nan 8.230 nan 0.000 0.427 134 A N 2.098 124.972 122.820 0.090 0.000 2.356 134 A HA 0.846 5.166 4.320 0.001 0.000 0.310 134 A C -0.156 177.476 177.584 0.079 0.000 1.075 134 A CA -0.523 51.581 52.037 0.113 0.000 0.746 134 A CB 1.527 20.645 19.000 0.198 0.000 1.221 134 A HN 0.790 nan 8.150 nan 0.000 0.443 135 A N 1.275 124.135 122.820 0.066 0.000 2.448 135 A HA 0.362 4.682 4.320 0.001 0.000 0.239 135 A C 0.860 178.472 177.584 0.048 0.000 1.080 135 A CA 0.405 52.475 52.037 0.055 0.000 0.779 135 A CB -0.162 18.869 19.000 0.052 0.000 1.026 135 A HN 0.938 nan 8.150 nan 0.000 0.499 136 E N 0.542 120.767 120.200 0.042 0.000 2.171 136 E HA -0.204 4.147 4.350 0.001 0.000 0.197 136 E C 1.961 178.579 176.600 0.029 0.000 0.997 136 E CA 1.766 58.188 56.400 0.036 0.000 0.810 136 E CB -0.115 29.604 29.700 0.031 0.000 0.738 136 E HN 0.838 nan 8.360 nan 0.000 0.467 137 S N 0.099 115.813 115.700 0.023 0.000 2.562 137 S HA 0.230 4.701 4.470 0.001 0.000 0.221 137 S C 0.869 175.461 174.600 -0.012 0.000 0.975 137 S CA -0.067 58.141 58.200 0.012 0.000 0.918 137 S CB 0.214 63.424 63.200 0.017 0.000 0.772 137 S HN 0.225 nan 8.310 nan 0.000 0.531 138 A N 2.202 125.007 122.820 -0.024 0.000 2.462 138 A HA 0.530 4.851 4.320 0.001 0.000 0.243 138 A C 0.663 178.155 177.584 -0.153 0.000 1.076 138 A CA 0.209 52.170 52.037 -0.127 0.000 0.773 138 A CB -0.029 18.892 19.000 -0.132 0.000 1.010 138 A HN 0.685 nan 8.150 nan 0.000 0.493 139 T N -1.139 113.227 114.554 -0.313 0.000 2.883 139 T HA 0.757 5.108 4.350 0.001 0.000 0.296 139 T C -0.844 173.581 174.700 -0.459 0.000 1.117 139 T CA -0.570 61.413 62.100 -0.195 0.000 1.006 139 T CB 1.127 69.962 68.868 -0.055 0.000 1.191 139 T HN 0.401 nan 8.240 nan 0.000 0.508 140 F N 0.567 120.550 119.950 0.055 0.000 2.539 140 F HA 0.695 5.222 4.527 0.001 0.000 0.318 140 F C 0.031 175.914 175.800 0.139 0.000 1.135 140 F CA -0.640 57.418 58.000 0.096 0.000 0.915 140 F CB 2.509 41.564 39.000 0.093 0.000 1.176 140 F HN 0.769 nan 8.300 nan 0.000 0.440 141 Q N 1.689 121.620 119.800 0.218 0.000 2.353 141 Q HA 0.227 4.568 4.340 0.001 0.000 0.275 141 Q C -1.930 174.012 176.000 -0.095 0.000 1.029 141 Q CA -0.777 55.011 55.803 -0.025 0.000 0.848 141 Q CB 2.447 31.147 28.738 -0.064 0.000 1.390 141 Q HN 0.625 nan 8.270 nan 0.000 0.401 142 D N 2.356 122.506 120.400 -0.416 0.000 2.558 142 D HA 0.240 4.881 4.640 0.001 0.000 0.221 142 D C 0.962 177.234 176.300 -0.046 0.000 1.143 142 D CA 0.513 54.404 54.000 -0.183 0.000 1.010 142 D CB 0.295 40.911 40.800 -0.307 0.000 1.068 142 D HN 0.709 nan 8.370 nan 0.000 0.511 143 G N 2.991 111.799 108.800 0.012 0.000 2.414 143 G HA2 -0.141 3.820 3.960 0.001 0.000 0.215 143 G HA3 -0.141 3.820 3.960 0.001 0.000 0.215 143 G C -0.766 174.188 174.900 0.091 0.000 1.188 143 G CA 0.167 45.283 45.100 0.027 0.000 0.783 143 G HN 0.460 nan 8.290 nan 0.000 0.537 144 P HA 0.150 nan 4.420 nan 0.000 0.262 144 P C 0.254 177.583 177.300 0.048 0.000 1.304 144 P CA 0.482 63.656 63.100 0.124 0.000 0.859 144 P CB 0.185 31.836 31.700 -0.080 0.000 1.310 145 H N -1.442 117.714 119.070 0.143 0.000 4.055 145 H HA 0.155 4.712 4.556 0.001 0.000 0.197 145 H C 1.179 176.600 175.328 0.154 0.000 1.410 145 H CA -0.036 56.109 56.048 0.163 0.000 1.675 145 H CB -1.037 28.820 29.762 0.160 0.000 1.589 145 H HN -0.105 nan 8.280 nan 0.000 0.467 146 F N 2.150 122.176 119.950 0.126 0.000 2.202 146 F HA -0.048 4.479 4.527 0.001 0.000 0.301 146 F C -0.840 174.954 175.800 -0.009 0.000 1.082 146 F CA 0.556 58.572 58.000 0.026 0.000 1.313 146 F CB -1.018 37.968 39.000 -0.023 0.000 1.024 146 F HN 0.208 nan 8.300 nan 0.000 0.495 147 P HA -0.110 nan 4.420 nan 0.000 0.219 147 P C 1.243 178.486 177.300 -0.094 0.000 1.146 147 P CA 1.631 64.693 63.100 -0.064 0.000 0.808 147 P CB -0.033 31.657 31.700 -0.017 0.000 0.779 148 S N -1.626 114.039 115.700 -0.057 0.000 2.634 148 S HA 0.340 4.811 4.470 0.001 0.000 0.221 148 S C 1.362 175.865 174.600 -0.162 0.000 0.952 148 S CA 0.414 58.550 58.200 -0.106 0.000 0.930 148 S CB -0.581 62.570 63.200 -0.081 0.000 0.780 148 S HN 0.325 nan 8.310 nan 0.000 0.498 149 G N 1.809 110.474 108.800 -0.226 0.000 2.176 149 G HA2 -0.244 3.717 3.960 0.001 0.000 0.252 149 G HA3 -0.244 3.717 3.960 0.001 0.000 0.252 149 G C -0.086 174.753 174.900 -0.103 0.000 1.024 149 G CA -0.083 44.863 45.100 -0.258 0.000 0.755 149 G HN 0.528 nan 8.290 nan 0.000 0.507 150 I N 0.320 120.894 120.570 0.008 0.000 2.474 150 I HA 0.358 4.529 4.170 0.001 0.000 0.294 150 I C 0.886 177.172 176.117 0.282 0.000 1.005 150 I CA -1.353 60.021 61.300 0.123 0.000 1.113 150 I CB 2.023 40.091 38.000 0.114 0.000 1.289 150 I HN -0.125 nan 8.210 nan 0.000 0.436 151 V N 7.870 127.929 119.914 0.241 0.000 2.599 151 V HA 0.045 4.166 4.120 0.001 0.000 0.300 151 V C -1.682 174.585 176.094 0.289 0.000 1.034 151 V CA -0.769 61.670 62.300 0.232 0.000 1.115 151 V CB 0.280 32.161 31.823 0.097 0.000 0.934 151 V HN 0.620 nan 8.190 nan 0.000 0.485 152 P HA 0.138 nan 4.420 nan 0.000 0.225 152 P C 0.755 178.049 177.300 -0.010 0.000 1.768 152 P CA 0.182 63.260 63.100 -0.037 0.000 0.943 152 P CB 0.049 31.702 31.700 -0.078 0.000 1.936 153 G N 1.213 110.048 108.800 0.059 0.000 3.337 153 G HA2 -0.036 3.925 3.960 0.001 0.000 0.246 153 G HA3 -0.036 3.925 3.960 0.001 0.000 0.246 153 G C 0.563 175.548 174.900 0.141 0.000 1.131 153 G CA -0.158 44.858 45.100 -0.139 0.000 0.773 153 G HN 0.319 nan 8.290 nan 0.000 0.544 154 D N -0.933 119.660 120.400 0.322 0.000 2.388 154 D HA 0.263 4.904 4.640 0.001 0.000 0.221 154 D C 1.495 177.981 176.300 0.310 0.000 1.133 154 D CA 0.189 54.409 54.000 0.368 0.000 0.831 154 D CB -0.078 41.005 40.800 0.472 0.000 0.962 154 D HN 0.342 nan 8.370 nan 0.000 0.502 155 G N -0.124 108.879 108.800 0.338 0.000 2.278 155 G HA2 -0.274 3.687 3.960 0.001 0.000 0.210 155 G HA3 -0.274 3.687 3.960 0.001 0.000 0.210 155 G C 1.363 176.262 174.900 -0.001 0.000 1.000 155 G CA 0.217 45.337 45.100 0.032 0.000 0.635 155 G HN 0.658 nan 8.290 nan 0.000 0.495 156 A N 1.141 124.053 122.820 0.152 0.000 1.927 156 A HA -0.073 4.247 4.320 0.001 0.000 0.220 156 A C 1.875 179.616 177.584 0.262 0.000 1.185 156 A CA 2.673 54.864 52.037 0.258 0.000 0.639 156 A CB -1.116 17.960 19.000 0.127 0.000 0.820 156 A HN 1.564 nan 8.150 nan 0.000 0.451 157 H N -2.457 116.662 119.070 0.082 0.000 2.491 157 H HA 0.120 4.677 4.556 0.001 0.000 0.290 157 H C 1.471 176.830 175.328 0.052 0.000 1.050 157 H CA 1.062 57.149 56.048 0.066 0.000 1.309 157 H CB -0.310 29.462 29.762 0.016 0.000 1.392 157 H HN 0.185 nan 8.280 nan 0.000 0.554 158 V N 0.457 120.075 119.914 -0.494 0.000 2.374 158 V HA -0.136 3.985 4.120 0.001 0.000 0.241 158 V C 2.471 178.446 176.094 -0.199 0.000 1.034 158 V CA 1.040 63.116 62.300 -0.373 0.000 1.037 158 V CB -0.082 31.460 31.823 -0.467 0.000 0.682 158 V HN 0.353 nan 8.190 nan 0.000 0.463 159 V N -1.068 118.699 119.914 -0.244 0.000 2.307 159 V HA -0.233 3.887 4.120 0.001 0.000 0.245 159 V C 2.136 178.044 176.094 -0.310 0.000 1.045 159 V CA 2.056 64.151 62.300 -0.341 0.000 1.024 159 V CB -0.756 30.737 31.823 -0.550 0.000 0.651 159 V HN 0.617 nan 8.190 nan 0.000 0.449 160 W N -0.105 121.185 121.300 -0.017 0.000 2.379 160 W HA -0.037 4.624 4.660 0.001 0.000 0.307 160 W C -0.006 176.497 176.519 -0.028 0.000 1.200 160 W CA 1.107 58.431 57.345 -0.034 0.000 1.297 160 W CB -1.976 27.520 29.460 0.060 0.000 1.140 160 W HN 0.307 nan 8.180 nan 0.000 0.507 161 P HA -0.212 nan 4.420 nan 0.000 0.218 161 P C 1.006 178.332 177.300 0.044 0.000 1.149 161 P CA 1.867 65.026 63.100 0.099 0.000 0.817 161 P CB -0.099 31.652 31.700 0.085 0.000 0.785 162 H N -0.857 118.170 119.070 -0.072 0.000 2.357 162 H HA -0.059 4.498 4.556 0.001 0.000 0.301 162 H C 1.577 176.831 175.328 -0.123 0.000 1.082 162 H CA 1.462 57.444 56.048 -0.109 0.000 1.342 162 H CB -0.481 29.193 29.762 -0.147 0.000 1.389 162 H HN -0.172 nan 8.280 nan 0.000 0.511 163 V N 0.131 119.996 119.914 -0.082 0.000 2.446 163 V HA -0.106 4.015 4.120 0.001 0.000 0.244 163 V C 2.302 178.326 176.094 -0.116 0.000 1.039 163 V CA 1.334 63.544 62.300 -0.151 0.000 1.045 163 V CB -0.210 31.470 31.823 -0.238 0.000 0.681 163 V HN 0.392 nan 8.190 nan 0.000 0.459 164 L N -0.210 120.986 121.223 -0.045 0.000 2.375 164 L HA 0.435 4.776 4.340 0.001 0.000 0.215 164 L C 1.096 177.897 176.870 -0.115 0.000 1.108 164 L CA 0.818 55.627 54.840 -0.051 0.000 0.830 164 L CB -0.471 41.599 42.059 0.019 0.000 0.959 164 L HN 0.546 nan 8.230 nan 0.000 0.457 165 G N -0.466 108.279 108.800 -0.092 0.000 2.619 165 G HA2 -0.234 3.727 3.960 0.001 0.000 0.686 165 G HA3 -0.234 3.727 3.960 0.001 0.000 0.686 165 G C 0.365 175.237 174.900 -0.047 0.000 1.256 165 G CA -0.140 44.903 45.100 -0.094 0.000 0.826 165 G HN -0.028 nan 8.290 nan 0.000 0.619 166 S N -0.097 115.577 115.700 -0.043 0.000 2.359 166 S HA -0.178 4.293 4.470 0.001 0.000 0.223 166 S C 2.162 176.763 174.600 0.003 0.000 1.039 166 S CA 2.562 60.754 58.200 -0.013 0.000 1.042 166 S CB -0.302 62.885 63.200 -0.022 0.000 0.915 166 S HN 0.673 nan 8.310 nan 0.000 0.439 167 N N 0.650 119.335 118.700 -0.024 0.000 2.251 167 N HA 0.139 4.880 4.740 0.001 0.000 0.181 167 N C 1.914 177.433 175.510 0.015 0.000 1.019 167 N CA 0.809 53.853 53.050 -0.011 0.000 0.862 167 N CB -0.349 38.108 38.487 -0.049 0.000 0.992 167 N HN 0.393 nan 8.380 nan 0.000 0.429 168 R N 0.032 120.502 120.500 -0.050 0.000 2.096 168 R HA 0.021 4.362 4.340 0.001 0.000 0.235 168 R C 2.170 178.556 176.300 0.144 0.000 1.127 168 R CA 1.298 57.381 56.100 -0.028 0.000 0.968 168 R CB -0.527 29.604 30.300 -0.282 0.000 0.861 168 R HN 0.242 nan 8.270 nan 0.000 0.440 169 G N 0.852 109.722 108.800 0.117 0.000 2.421 169 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 169 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 169 G C 1.383 176.429 174.900 0.243 0.000 1.171 169 G CA 0.391 45.618 45.100 0.213 0.000 0.775 169 G HN 0.231 nan 8.290 nan 0.000 0.543 170 R N -1.038 119.558 120.500 0.160 0.000 2.075 170 R HA -0.048 4.293 4.340 0.001 0.000 0.232 170 R C 2.342 178.714 176.300 0.120 0.000 1.126 170 R CA 1.279 57.444 56.100 0.108 0.000 0.963 170 R CB -0.576 29.760 30.300 0.060 0.000 0.858 170 R HN 0.518 nan 8.270 nan 0.000 0.435 171 Y N 0.716 121.045 120.300 0.048 0.000 2.181 171 Y HA -0.269 4.282 4.550 0.001 0.000 0.288 171 Y C 2.063 178.007 175.900 0.072 0.000 1.146 171 Y CA 1.497 59.623 58.100 0.044 0.000 1.164 171 Y CB -0.383 38.108 38.460 0.052 0.000 0.982 171 Y HN 0.006 nan 8.280 nan 0.000 0.515 172 F N 0.473 120.474 119.950 0.084 0.000 2.126 172 F HA -0.255 4.273 4.527 0.001 0.000 0.299 172 F C 1.702 177.393 175.800 -0.183 0.000 1.096 172 F CA 1.906 59.869 58.000 -0.062 0.000 1.255 172 F CB -0.470 38.495 39.000 -0.058 0.000 0.997 172 F HN 0.072 nan 8.300 nan 0.000 0.479 173 L N -0.470 120.689 121.223 -0.106 0.000 2.240 173 L HA -0.101 4.240 4.340 0.001 0.000 0.211 173 L C 2.073 178.797 176.870 -0.243 0.000 1.106 173 L CA 0.640 55.346 54.840 -0.224 0.000 0.793 173 L CB -0.396 41.637 42.059 -0.043 0.000 0.927 173 L HN 0.222 nan 8.230 nan 0.000 0.446 174 L N -1.021 120.050 121.223 -0.254 0.000 2.477 174 L HA 0.016 4.357 4.340 0.001 0.000 0.220 174 L C 1.979 178.777 176.870 -0.121 0.000 1.106 174 L CA 0.890 55.566 54.840 -0.273 0.000 0.851 174 L CB -0.103 41.780 42.059 -0.293 0.000 0.994 174 L HN 0.310 nan 8.230 nan 0.000 0.462 175 T N -4.859 109.524 114.554 -0.285 0.000 3.084 175 T HA 0.294 4.645 4.350 0.001 0.000 0.270 175 T C 1.292 175.851 174.700 -0.235 0.000 1.008 175 T CA 0.348 62.273 62.100 -0.292 0.000 0.900 175 T CB 0.834 69.333 68.868 -0.615 0.000 1.084 175 T HN 0.284 nan 8.240 nan 0.000 0.538 176 G N 1.734 110.388 108.800 -0.244 0.000 2.160 176 G HA2 -0.302 3.659 3.960 0.001 0.000 0.251 176 G HA3 -0.302 3.659 3.960 0.001 0.000 0.251 176 G C -0.139 174.611 174.900 -0.250 0.000 1.008 176 G CA 0.252 45.218 45.100 -0.224 0.000 0.724 176 G HN 0.915 nan 8.290 nan 0.000 0.514 177 Q N 0.227 119.839 119.800 -0.313 0.000 2.315 177 Q HA 0.315 4.656 4.340 0.001 0.000 0.289 177 Q C 0.156 176.092 176.000 -0.105 0.000 1.044 177 Q CA 0.397 56.120 55.803 -0.132 0.000 0.920 177 Q CB 0.326 29.102 28.738 0.063 0.000 1.214 177 Q HN 0.552 nan 8.270 nan 0.000 0.392 178 E N 4.798 125.013 120.200 0.024 0.000 2.129 178 E HA 0.284 4.635 4.350 0.001 0.000 0.268 178 E C -1.242 175.437 176.600 0.131 0.000 0.900 178 E CA -0.520 55.926 56.400 0.077 0.000 0.755 178 E CB 0.770 30.489 29.700 0.032 0.000 1.117 178 E HN 0.606 nan 8.360 nan 0.000 0.410 179 L N 4.723 126.068 121.223 0.204 0.000 2.290 179 L HA 0.258 4.598 4.340 0.001 0.000 0.284 179 L C 0.319 177.273 176.870 0.140 0.000 1.078 179 L CA -0.909 53.998 54.840 0.111 0.000 0.815 179 L CB 0.543 42.629 42.059 0.044 0.000 1.162 179 L HN 0.642 nan 8.230 nan 0.000 0.435 180 D N 2.435 122.870 120.400 0.057 0.000 2.414 180 D HA 0.214 4.855 4.640 0.001 0.000 0.251 180 D C 0.983 177.343 176.300 0.098 0.000 1.252 180 D CA -0.191 53.849 54.000 0.066 0.000 0.999 180 D CB 0.894 41.711 40.800 0.028 0.000 1.093 180 D HN 0.457 nan 8.370 nan 0.000 0.515 181 A N -0.187 122.692 122.820 0.097 0.000 1.902 181 A HA -0.176 4.145 4.320 0.001 0.000 0.217 181 A C 2.134 179.751 177.584 0.055 0.000 1.181 181 A CA 1.090 53.205 52.037 0.130 0.000 0.623 181 A CB -0.444 18.614 19.000 0.095 0.000 0.818 181 A HN 0.453 nan 8.150 nan 0.000 0.443 182 R N -0.753 119.757 120.500 0.017 0.000 2.119 182 R HA -0.032 4.309 4.340 0.001 0.000 0.222 182 R C 2.092 178.357 176.300 -0.057 0.000 1.088 182 R CA 1.573 57.668 56.100 -0.009 0.000 0.984 182 R CB -1.107 29.192 30.300 -0.003 0.000 0.884 182 R HN 0.552 nan 8.270 nan 0.000 0.447 183 T N 1.401 115.889 114.554 -0.110 0.000 2.737 183 T HA -0.073 4.278 4.350 0.001 0.000 0.265 183 T C 1.985 176.441 174.700 -0.407 0.000 1.038 183 T CA 1.462 63.387 62.100 -0.291 0.000 1.144 183 T CB -0.204 68.458 68.868 -0.343 0.000 0.866 183 T HN 0.323 nan 8.240 nan 0.000 0.434 184 A N 1.305 123.973 122.820 -0.254 0.000 1.940 184 A HA -0.045 4.276 4.320 0.001 0.000 0.219 184 A C 2.241 179.746 177.584 -0.132 0.000 1.176 184 A CA 1.332 53.226 52.037 -0.239 0.000 0.631 184 A CB -0.831 18.016 19.000 -0.255 0.000 0.814 184 A HN 0.400 nan 8.150 nan 0.000 0.446 185 L N 0.318 121.497 121.223 -0.073 0.000 1.994 185 L HA -0.176 4.165 4.340 0.001 0.000 0.208 185 L C 2.007 178.876 176.870 -0.002 0.000 1.071 185 L CA 2.830 57.652 54.840 -0.031 0.000 0.745 185 L CB -0.719 41.335 42.059 -0.010 0.000 0.892 185 L HN 0.480 nan 8.230 nan 0.000 0.431 186 D N -1.923 118.480 120.400 0.004 0.000 2.149 186 D HA -0.263 4.378 4.640 0.001 0.000 0.198 186 D C 1.811 178.229 176.300 0.197 0.000 0.990 186 D CA 1.366 55.411 54.000 0.075 0.000 0.839 186 D CB -0.113 40.734 40.800 0.079 0.000 0.948 186 D HN 0.440 nan 8.370 nan 0.000 0.460 187 Y N -0.454 119.812 120.300 -0.056 0.000 2.561 187 Y HA 0.246 4.797 4.550 0.001 0.000 0.291 187 Y C 2.142 177.990 175.900 -0.086 0.000 1.141 187 Y CA 0.686 58.744 58.100 -0.070 0.000 1.303 187 Y CB -0.067 38.345 38.460 -0.081 0.000 1.015 187 Y HN 0.150 nan 8.280 nan 0.000 0.547 188 G N -0.932 107.908 108.800 0.068 0.000 2.141 188 G HA2 -0.261 3.700 3.960 0.001 0.000 0.242 188 G HA3 -0.261 3.700 3.960 0.001 0.000 0.242 188 G C 1.348 176.210 174.900 -0.062 0.000 0.982 188 G CA 0.501 45.592 45.100 -0.015 0.000 0.662 188 G HN 0.545 nan 8.290 nan 0.000 0.527 189 A N -1.049 121.721 122.820 -0.083 0.000 1.970 189 A HA 0.610 4.930 4.320 0.001 0.000 0.216 189 A C 1.238 178.696 177.584 -0.210 0.000 1.170 189 A CA 1.716 53.644 52.037 -0.183 0.000 0.645 189 A CB 0.317 19.171 19.000 -0.244 0.000 0.816 189 A HN 1.079 nan 8.150 nan 0.000 0.447 190 V N 0.319 120.135 119.914 -0.163 0.000 2.581 190 V HA 0.201 4.322 4.120 0.001 0.000 0.303 190 V C 0.360 176.422 176.094 -0.053 0.000 1.041 190 V CA -0.438 61.803 62.300 -0.100 0.000 0.907 190 V CB 1.553 33.341 31.823 -0.058 0.000 0.994 190 V HN 0.561 nan 8.190 nan 0.000 0.442 191 N N 1.817 120.497 118.700 -0.033 0.000 2.439 191 N HA 0.146 4.887 4.740 0.001 0.000 0.176 191 N C -0.250 175.257 175.510 -0.005 0.000 1.029 191 N CA 0.254 53.291 53.050 -0.022 0.000 0.886 191 N CB 0.560 39.033 38.487 -0.024 0.000 1.057 191 N HN 0.717 nan 8.380 nan 0.000 0.437 192 E N 0.266 120.470 120.200 0.007 0.000 2.331 192 E HA 0.405 4.756 4.350 0.001 0.000 0.275 192 E C -1.505 175.114 176.600 0.032 0.000 0.895 192 E CA -0.635 55.776 56.400 0.018 0.000 0.753 192 E CB 3.139 32.850 29.700 0.019 0.000 1.216 192 E HN -0.233 nan 8.360 nan 0.000 0.434 193 V N 3.690 123.624 119.914 0.033 0.000 2.417 193 V HA 0.462 4.582 4.120 0.001 0.000 0.291 193 V C -0.479 175.638 176.094 0.038 0.000 1.024 193 V CA -0.520 61.805 62.300 0.043 0.000 0.861 193 V CB 0.906 32.754 31.823 0.040 0.000 0.985 193 V HN 0.496 nan 8.190 nan 0.000 0.436 194 L N 3.313 124.563 121.223 0.044 0.000 2.309 194 L HA 0.636 4.977 4.340 0.001 0.000 0.261 194 L C 0.536 177.431 176.870 0.043 0.000 1.021 194 L CA -0.476 54.390 54.840 0.042 0.000 0.823 194 L CB 2.461 44.549 42.059 0.048 0.000 1.366 194 L HN 0.740 nan 8.230 nan 0.000 0.423 195 S N -0.733 114.990 115.700 0.039 0.000 2.576 195 S HA 0.031 4.502 4.470 0.001 0.000 0.272 195 S C 0.894 175.521 174.600 0.045 0.000 1.352 195 S CA -0.067 58.156 58.200 0.038 0.000 1.021 195 S CB 1.023 64.243 63.200 0.034 0.000 0.887 195 S HN 0.713 nan 8.310 nan 0.000 0.542 196 E N 0.808 121.034 120.200 0.044 0.000 2.118 196 E HA -0.122 4.228 4.350 0.001 0.000 0.195 196 E C 2.280 178.913 176.600 0.055 0.000 0.992 196 E CA 1.787 58.218 56.400 0.051 0.000 0.804 196 E CB -0.502 29.226 29.700 0.045 0.000 0.741 196 E HN 0.666 nan 8.360 nan 0.000 0.458 197 Q N -0.405 119.423 119.800 0.048 0.000 2.230 197 Q HA -0.035 4.306 4.340 0.001 0.000 0.202 197 Q C 1.941 177.975 176.000 0.057 0.000 0.963 197 Q CA 1.407 57.239 55.803 0.049 0.000 0.866 197 Q CB -0.194 28.567 28.738 0.037 0.000 0.931 197 Q HN 0.563 nan 8.270 nan 0.000 0.452 198 E N 0.013 120.246 120.200 0.055 0.000 2.285 198 E HA -0.036 4.315 4.350 0.001 0.000 0.194 198 E C 1.873 178.518 176.600 0.075 0.000 0.997 198 E CA 0.424 56.860 56.400 0.060 0.000 0.845 198 E CB -0.019 29.710 29.700 0.049 0.000 0.782 198 E HN 0.219 nan 8.360 nan 0.000 0.491 199 L N 0.936 122.206 121.223 0.078 0.000 1.955 199 L HA -0.200 4.141 4.340 0.001 0.000 0.213 199 L C 1.985 178.920 176.870 0.108 0.000 1.072 199 L CA 1.768 56.659 54.840 0.085 0.000 0.755 199 L CB -0.448 41.662 42.059 0.085 0.000 0.888 199 L HN 0.138 nan 8.230 nan 0.000 0.432 200 L N -0.700 120.606 121.223 0.138 0.000 2.046 200 L HA -0.135 4.206 4.340 0.001 0.000 0.208 200 L C -0.098 176.956 176.870 0.307 0.000 1.077 200 L CA 1.238 56.204 54.840 0.210 0.000 0.747 200 L CB -1.686 40.524 42.059 0.252 0.000 0.896 200 L HN 0.268 nan 8.230 nan 0.000 0.432 201 P HA -0.211 nan 4.420 nan 0.000 0.216 201 P C 1.364 178.779 177.300 0.192 0.000 1.153 201 P CA 1.234 64.459 63.100 0.208 0.000 0.858 201 P CB 0.007 31.775 31.700 0.113 0.000 0.789 202 R N 0.221 120.801 120.500 0.134 0.000 2.075 202 R HA -0.010 4.331 4.340 0.001 0.000 0.232 202 R C 2.065 178.417 176.300 0.087 0.000 1.126 202 R CA 1.837 57.995 56.100 0.096 0.000 0.963 202 R CB -1.508 28.832 30.300 0.067 0.000 0.858 202 R HN 0.032 nan 8.270 nan 0.000 0.435 203 A N -0.542 122.320 122.820 0.071 0.000 1.908 203 A HA -0.171 4.150 4.320 0.001 0.000 0.218 203 A C 2.119 179.671 177.584 -0.054 0.000 1.181 203 A CA 1.543 53.567 52.037 -0.022 0.000 0.627 203 A CB -1.143 17.808 19.000 -0.081 0.000 0.818 203 A HN 0.590 nan 8.150 nan 0.000 0.445 204 W N -0.231 121.086 121.300 0.028 0.000 2.381 204 W HA -0.068 4.593 4.660 0.002 0.000 0.301 204 W C 2.352 178.880 176.519 0.015 0.000 1.205 204 W CA 1.289 58.647 57.345 0.022 0.000 1.285 204 W CB -0.083 29.390 29.460 0.022 0.000 1.133 204 W HN 0.534 nan 8.180 nan 0.000 0.521 205 E N 0.560 120.901 120.200 0.234 0.000 2.038 205 E HA -0.249 4.102 4.350 0.001 0.000 0.195 205 E C 2.064 178.718 176.600 0.089 0.000 1.000 205 E CA 1.713 58.197 56.400 0.140 0.000 0.803 205 E CB -0.509 29.252 29.700 0.102 0.000 0.750 205 E HN 0.232 nan 8.360 nan 0.000 0.448 206 L N 0.393 121.650 121.223 0.057 0.000 2.012 206 L HA -0.202 4.139 4.340 0.001 0.000 0.210 206 L C 2.716 179.590 176.870 0.007 0.000 1.073 206 L CA 1.198 56.050 54.840 0.021 0.000 0.748 206 L CB -0.505 41.555 42.059 0.002 0.000 0.891 206 L HN 0.249 nan 8.230 nan 0.000 0.431 207 A N -0.157 122.654 122.820 -0.014 0.000 1.877 207 A HA -0.197 4.124 4.320 0.001 0.000 0.216 207 A C 2.394 179.987 177.584 0.016 0.000 1.186 207 A CA 1.383 53.393 52.037 -0.046 0.000 0.620 207 A CB -0.471 18.428 19.000 -0.169 0.000 0.822 207 A HN 0.292 nan 8.150 nan 0.000 0.443 208 R N -0.932 119.621 120.500 0.088 0.000 2.081 208 R HA -0.133 4.208 4.340 0.001 0.000 0.235 208 R C 2.395 178.727 176.300 0.054 0.000 1.131 208 R CA 1.325 57.486 56.100 0.102 0.000 0.960 208 R CB -0.846 29.541 30.300 0.145 0.000 0.856 208 R HN 0.550 nan 8.270 nan 0.000 0.436 209 G N 1.192 110.018 108.800 0.043 0.000 2.422 209 G HA2 -0.205 3.755 3.960 0.001 0.000 0.218 209 G HA3 -0.205 3.755 3.960 0.001 0.000 0.218 209 G C 1.518 176.425 174.900 0.011 0.000 1.146 209 G CA 0.420 45.535 45.100 0.025 0.000 0.769 209 G HN 0.184 nan 8.290 nan 0.000 0.547 210 I N 1.243 121.816 120.570 0.004 0.000 2.315 210 I HA -0.091 4.080 4.170 0.001 0.000 0.248 210 I C 3.197 179.308 176.117 -0.010 0.000 1.117 210 I CA 0.836 62.131 61.300 -0.008 0.000 1.404 210 I CB -0.111 37.877 38.000 -0.020 0.000 1.071 210 I HN 0.227 nan 8.210 nan 0.000 0.419 211 A N 0.263 123.081 122.820 -0.003 0.000 2.015 211 A HA -0.153 4.168 4.320 0.001 0.000 0.219 211 A C 2.205 179.789 177.584 -0.000 0.000 1.163 211 A CA 1.527 53.563 52.037 -0.003 0.000 0.646 211 A CB -0.479 18.529 19.000 0.013 0.000 0.806 211 A HN 0.340 nan 8.150 nan 0.000 0.448 212 E N 0.158 120.362 120.200 0.006 0.000 2.358 212 E HA 0.010 4.361 4.350 0.001 0.000 0.195 212 E C 0.492 177.089 176.600 -0.006 0.000 1.010 212 E CA 0.278 56.680 56.400 0.004 0.000 0.856 212 E CB -0.143 29.562 29.700 0.010 0.000 0.795 212 E HN 0.528 nan 8.360 nan 0.000 0.504 213 K N 0.997 121.391 120.400 -0.010 0.000 2.230 213 K HA 0.221 4.542 4.320 0.001 0.000 0.253 213 K C -2.356 174.228 176.600 -0.027 0.000 1.008 213 K CA -2.101 54.176 56.287 -0.017 0.000 0.910 213 K CB -0.321 32.168 32.500 -0.018 0.000 0.994 213 K HN 0.083 nan 8.250 nan 0.000 0.495 214 P HA -0.032 nan 4.420 nan 0.000 0.268 214 P C 0.957 178.216 177.300 -0.068 0.000 1.205 214 P CA -0.256 62.818 63.100 -0.043 0.000 0.771 214 P CB 0.432 32.107 31.700 -0.041 0.000 0.858 215 L N 4.476 125.654 121.223 -0.076 0.000 1.976 215 L HA -0.245 4.096 4.340 0.001 0.000 0.223 215 L C 1.813 178.578 176.870 -0.174 0.000 1.081 215 L CA 2.098 56.877 54.840 -0.102 0.000 0.784 215 L CB -1.229 40.774 42.059 -0.092 0.000 0.896 215 L HN 0.367 nan 8.230 nan 0.000 0.438 216 L N -0.998 120.084 121.223 -0.234 0.000 2.156 216 L HA -0.103 4.238 4.340 0.001 0.000 0.208 216 L C 2.644 179.297 176.870 -0.362 0.000 1.095 216 L CA 0.870 55.433 54.840 -0.461 0.000 0.770 216 L CB -0.854 40.887 42.059 -0.529 0.000 0.914 216 L HN 0.459 nan 8.230 nan 0.000 0.439 217 A N 0.292 123.014 122.820 -0.164 0.000 1.902 217 A HA -0.246 4.074 4.320 0.001 0.000 0.217 217 A C 2.432 179.989 177.584 -0.046 0.000 1.181 217 A CA 1.746 53.744 52.037 -0.065 0.000 0.623 217 A CB -0.502 18.477 19.000 -0.035 0.000 0.818 217 A HN 0.334 nan 8.150 nan 0.000 0.443 218 R N -0.552 119.906 120.500 -0.069 0.000 2.066 218 R HA -0.082 4.259 4.340 0.001 0.000 0.232 218 R C 2.434 178.711 176.300 -0.039 0.000 1.131 218 R CA 1.503 57.575 56.100 -0.048 0.000 0.955 218 R CB -0.215 30.052 30.300 -0.054 0.000 0.851 218 R HN 0.517 nan 8.270 nan 0.000 0.432 219 R N -0.959 119.490 120.500 -0.084 0.000 2.075 219 R HA -0.118 4.223 4.340 0.001 0.000 0.232 219 R C 2.056 178.436 176.300 0.134 0.000 1.126 219 R CA 1.332 57.412 56.100 -0.033 0.000 0.963 219 R CB -0.283 29.951 30.300 -0.110 0.000 0.858 219 R HN 0.287 nan 8.270 nan 0.000 0.435 220 Y N 0.394 120.679 120.300 -0.024 0.000 2.395 220 Y HA 0.083 4.634 4.550 0.001 0.000 0.293 220 Y C 2.354 178.237 175.900 -0.027 0.000 1.123 220 Y CA -0.017 58.069 58.100 -0.025 0.000 1.227 220 Y CB -0.848 37.600 38.460 -0.020 0.000 1.012 220 Y HN 0.081 nan 8.280 nan 0.000 0.552 221 A N 0.567 123.460 122.820 0.123 0.000 1.883 221 A HA -0.257 4.064 4.320 0.001 0.000 0.217 221 A C 2.387 179.988 177.584 0.030 0.000 1.186 221 A CA 2.114 54.183 52.037 0.053 0.000 0.624 221 A CB -0.585 18.428 19.000 0.022 0.000 0.822 221 A HN 0.330 nan 8.150 nan 0.000 0.444 222 R N 0.199 120.716 120.500 0.027 0.000 2.073 222 R HA -0.133 4.208 4.340 0.001 0.000 0.234 222 R C 2.134 178.435 176.300 0.001 0.000 1.134 222 R CA 2.349 58.449 56.100 0.001 0.000 0.952 222 R CB -0.517 29.778 30.300 -0.009 0.000 0.850 222 R HN 0.509 nan 8.270 nan 0.000 0.433 223 K N -0.132 120.287 120.400 0.033 0.000 2.057 223 K HA -0.102 4.219 4.320 0.001 0.000 0.207 223 K C 1.813 178.394 176.600 -0.032 0.000 1.049 223 K CA 1.744 58.031 56.287 0.000 0.000 0.931 223 K CB -0.082 32.425 32.500 0.012 0.000 0.714 223 K HN 0.259 nan 8.250 nan 0.000 0.440 224 V N -1.110 118.791 119.914 -0.021 0.000 2.970 224 V HA -0.050 4.070 4.120 0.001 0.000 0.260 224 V C 1.644 177.720 176.094 -0.031 0.000 1.100 224 V CA 1.168 63.447 62.300 -0.036 0.000 1.122 224 V CB -0.384 31.422 31.823 -0.028 0.000 0.721 224 V HN 0.197 nan 8.190 nan 0.000 0.483 225 L N 1.268 122.476 121.223 -0.026 0.000 2.529 225 L HA 0.099 4.440 4.340 0.001 0.000 0.223 225 L C 2.292 179.139 176.870 -0.037 0.000 1.113 225 L CA 1.150 55.973 54.840 -0.029 0.000 0.861 225 L CB -0.228 41.814 42.059 -0.027 0.000 1.012 225 L HN 0.576 nan 8.230 nan 0.000 0.461 226 T N -4.742 109.783 114.554 -0.049 0.000 3.122 226 T HA 0.106 4.457 4.350 0.001 0.000 0.250 226 T C 1.788 176.445 174.700 -0.072 0.000 1.067 226 T CA -0.434 61.626 62.100 -0.068 0.000 0.966 226 T CB 0.085 68.904 68.868 -0.081 0.000 1.002 226 T HN 0.033 nan 8.240 nan 0.000 0.542 227 R N 1.332 121.798 120.500 -0.055 0.000 2.080 227 R HA -0.068 4.273 4.340 0.001 0.000 0.236 227 R C 2.387 178.653 176.300 -0.058 0.000 1.137 227 R CA 1.689 57.756 56.100 -0.055 0.000 0.943 227 R CB -0.657 29.616 30.300 -0.045 0.000 0.846 227 R HN 0.425 nan 8.270 nan 0.000 0.431 228 Q N 0.437 120.215 119.800 -0.037 0.000 2.119 228 Q HA -0.072 4.269 4.340 0.001 0.000 0.201 228 Q C 1.922 177.850 176.000 -0.120 0.000 0.972 228 Q CA 0.954 56.745 55.803 -0.020 0.000 0.847 228 Q CB -0.292 28.497 28.738 0.085 0.000 0.903 228 Q HN 0.116 nan 8.270 nan 0.000 0.433 229 L N 0.313 121.411 121.223 -0.210 0.000 2.046 229 L HA -0.101 4.240 4.340 0.001 0.000 0.208 229 L C 1.928 178.645 176.870 -0.254 0.000 1.077 229 L CA 1.777 56.378 54.840 -0.398 0.000 0.747 229 L CB -0.412 41.425 42.059 -0.369 0.000 0.896 229 L HN 0.126 nan 8.230 nan 0.000 0.432 230 R N -1.055 119.345 120.500 -0.166 0.000 2.096 230 R HA -0.165 4.176 4.340 0.001 0.000 0.235 230 R C 2.394 178.630 176.300 -0.106 0.000 1.127 230 R CA 1.498 57.522 56.100 -0.126 0.000 0.968 230 R CB -0.388 29.855 30.300 -0.095 0.000 0.861 230 R HN 0.361 nan 8.270 nan 0.000 0.440 231 R N 0.599 121.041 120.500 -0.097 0.000 2.062 231 R HA -0.108 4.233 4.340 0.001 0.000 0.231 231 R C 2.181 178.435 176.300 -0.077 0.000 1.136 231 R CA 1.529 57.587 56.100 -0.071 0.000 0.948 231 R CB -0.438 29.830 30.300 -0.052 0.000 0.845 231 R HN 0.152 nan 8.270 nan 0.000 0.430 232 V N 0.778 120.627 119.914 -0.108 0.000 2.427 232 V HA -0.205 3.915 4.120 0.001 0.000 0.248 232 V C 2.263 178.282 176.094 -0.125 0.000 1.051 232 V CA 1.962 64.196 62.300 -0.110 0.000 1.048 232 V CB -0.151 31.596 31.823 -0.128 0.000 0.666 232 V HN 0.444 nan 8.190 nan 0.000 0.456 233 M N 0.411 119.917 119.600 -0.156 0.000 2.117 233 M HA -0.155 4.326 4.480 0.001 0.000 0.262 233 M C 1.943 178.200 176.300 -0.073 0.000 1.065 233 M CA 2.533 57.752 55.300 -0.134 0.000 1.114 233 M CB -0.539 31.973 32.600 -0.146 0.000 1.361 233 M HN 0.475 nan 8.290 nan 0.000 0.408 234 E N -0.097 120.065 120.200 -0.062 0.000 2.110 234 E HA -0.097 4.254 4.350 0.001 0.000 0.193 234 E C 1.804 178.395 176.600 -0.014 0.000 0.988 234 E CA 1.799 58.179 56.400 -0.034 0.000 0.804 234 E CB -0.448 29.231 29.700 -0.034 0.000 0.745 234 E HN 0.518 nan 8.360 nan 0.000 0.458 235 A N 0.359 123.166 122.820 -0.021 0.000 1.902 235 A HA -0.148 4.173 4.320 0.001 0.000 0.217 235 A C 1.556 179.153 177.584 0.022 0.000 1.181 235 A CA 1.995 54.031 52.037 -0.003 0.000 0.623 235 A CB -0.266 18.727 19.000 -0.011 0.000 0.818 235 A HN 0.293 nan 8.150 nan 0.000 0.443 236 D N -2.020 118.395 120.400 0.025 0.000 2.479 236 D HA 0.098 4.739 4.640 0.001 0.000 0.221 236 D C 1.598 178.027 176.300 0.215 0.000 1.104 236 D CA -0.007 54.052 54.000 0.098 0.000 0.849 236 D CB 0.051 40.889 40.800 0.064 0.000 1.072 236 D HN 0.276 nan 8.370 nan 0.000 0.502 237 L N 1.217 122.510 121.223 0.117 0.000 1.976 237 L HA -0.085 4.256 4.340 0.001 0.000 0.209 237 L C 1.980 178.975 176.870 0.209 0.000 1.071 237 L CA 1.884 56.833 54.840 0.181 0.000 0.746 237 L CB -0.818 41.281 42.059 0.065 0.000 0.890 237 L HN -0.180 nan 8.230 nan 0.000 0.432 238 S N -0.223 115.557 115.700 0.133 0.000 2.383 238 S HA -0.206 4.265 4.470 0.001 0.000 0.229 238 S C 1.947 176.626 174.600 0.131 0.000 1.030 238 S CA 1.601 59.875 58.200 0.123 0.000 1.002 238 S CB -0.695 62.560 63.200 0.091 0.000 0.829 238 S HN 0.551 nan 8.310 nan 0.000 0.467 239 L N 1.491 122.794 121.223 0.133 0.000 2.012 239 L HA -0.118 4.223 4.340 0.001 0.000 0.210 239 L C 2.375 179.330 176.870 0.142 0.000 1.073 239 L CA 1.778 56.708 54.840 0.150 0.000 0.748 239 L CB -0.998 41.120 42.059 0.098 0.000 0.891 239 L HN 0.402 nan 8.230 nan 0.000 0.431 240 G N -0.156 108.656 108.800 0.020 0.000 2.421 240 G HA2 -0.258 3.703 3.960 0.001 0.000 0.216 240 G HA3 -0.258 3.703 3.960 0.001 0.000 0.216 240 G C 1.550 176.432 174.900 -0.029 0.000 1.171 240 G CA 1.071 46.023 45.100 -0.247 0.000 0.775 240 G HN 0.397 nan 8.290 nan 0.000 0.543 241 L N 0.561 121.840 121.223 0.094 0.000 2.056 241 L HA -0.006 4.334 4.340 0.001 0.000 0.207 241 L C 3.389 180.290 176.870 0.051 0.000 1.078 241 L CA 1.000 55.922 54.840 0.136 0.000 0.749 241 L CB -0.284 41.901 42.059 0.211 0.000 0.901 241 L HN 0.311 nan 8.230 nan 0.000 0.433 242 A N -0.783 122.068 122.820 0.052 0.000 1.898 242 A HA -0.232 4.089 4.320 0.001 0.000 0.216 242 A C 1.966 179.457 177.584 -0.155 0.000 1.181 242 A CA 1.543 53.556 52.037 -0.040 0.000 0.620 242 A CB -0.740 18.248 19.000 -0.021 0.000 0.819 242 A HN 0.411 nan 8.150 nan 0.000 0.442 243 H N -0.696 118.305 119.070 -0.116 0.000 2.353 243 H HA -0.084 4.473 4.556 0.002 0.000 0.300 243 H C 2.060 177.273 175.328 -0.191 0.000 1.090 243 H CA 1.674 57.642 56.048 -0.134 0.000 1.327 243 H CB -0.052 29.643 29.762 -0.111 0.000 1.383 243 H HN 0.704 nan 8.280 nan 0.000 0.508 244 E N 0.366 120.516 120.200 -0.084 0.000 2.058 244 E HA -0.225 4.126 4.350 0.001 0.000 0.194 244 E C 2.330 178.581 176.600 -0.582 0.000 0.997 244 E CA 1.001 57.286 56.400 -0.191 0.000 0.801 244 E CB -0.110 29.554 29.700 -0.060 0.000 0.746 244 E HN 0.488 nan 8.360 nan 0.000 0.450 245 A N 1.070 123.377 122.820 -0.856 0.000 1.877 245 A HA -0.161 4.160 4.320 0.001 0.000 0.216 245 A C 2.240 179.293 177.584 -0.885 0.000 1.186 245 A CA 1.181 52.276 52.037 -1.571 0.000 0.620 245 A CB -0.732 17.684 19.000 -0.972 0.000 0.822 245 A HN 0.338 nan 8.150 nan 0.000 0.443 246 L N -0.796 120.139 121.223 -0.479 0.000 2.012 246 L HA -0.251 4.089 4.340 0.001 0.000 0.210 246 L C 3.134 179.862 176.870 -0.237 0.000 1.073 246 L CA 1.278 55.938 54.840 -0.301 0.000 0.748 246 L CB -0.489 41.424 42.059 -0.243 0.000 0.891 246 L HN 0.464 nan 8.230 nan 0.000 0.431 247 A N -0.414 122.280 122.820 -0.210 0.000 1.902 247 A HA -0.185 4.136 4.320 0.001 0.000 0.217 247 A C 2.453 179.964 177.584 -0.123 0.000 1.181 247 A CA 1.768 53.732 52.037 -0.122 0.000 0.623 247 A CB -0.690 18.274 19.000 -0.061 0.000 0.818 247 A HN 0.453 nan 8.150 nan 0.000 0.443 248 A N -0.224 122.475 122.820 -0.202 0.000 1.898 248 A HA -0.012 4.309 4.320 0.001 0.000 0.216 248 A C 2.064 179.641 177.584 -0.012 0.000 1.181 248 A CA 1.400 53.393 52.037 -0.073 0.000 0.620 248 A CB -0.561 18.451 19.000 0.021 0.000 0.819 248 A HN 0.476 nan 8.150 nan 0.000 0.442 249 I N -0.255 120.254 120.570 -0.102 0.000 2.361 249 I HA -0.220 3.951 4.170 0.001 0.000 0.251 249 I C 2.066 178.169 176.117 -0.023 0.000 1.133 249 I CA 1.555 62.844 61.300 -0.019 0.000 1.413 249 I CB -0.288 37.677 38.000 -0.058 0.000 1.073 249 I HN 0.271 nan 8.210 nan 0.000 0.424 250 D N 0.891 121.261 120.400 -0.051 0.000 2.178 250 D HA -0.151 4.490 4.640 0.001 0.000 0.201 250 D C 2.255 178.541 176.300 -0.023 0.000 0.980 250 D CA 1.071 55.050 54.000 -0.036 0.000 0.842 250 D CB -0.026 40.748 40.800 -0.044 0.000 0.948 250 D HN 0.238 nan 8.370 nan 0.000 0.472 251 L N -0.465 120.745 121.223 -0.021 0.000 2.043 251 L HA -0.041 4.300 4.340 0.001 0.000 0.212 251 L C 1.682 178.545 176.870 -0.013 0.000 1.075 251 L CA 1.168 55.995 54.840 -0.021 0.000 0.752 251 L CB -0.882 41.164 42.059 -0.021 0.000 0.891 251 L HN 0.070 nan 8.230 nan 0.000 0.432 252 G N 0.000 108.801 108.800 0.001 0.000 5.446 252 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 252 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 252 G CA 0.000 45.102 45.100 0.004 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925