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 1q23_1_B DATA FIRST_RESID 2 DATA SEQUENCE EKKITGYTTV DISQWHRKEH FEAFQSVAQC TYNQTVQLDI TAFLKTVKKN DATA SEQUENCE KHKFYPAFIH ILARLMNAHP EFRMAMKDGE LVIWDSVHPC YTVFHEQTET DATA SEQUENCE FSSLWSEYHD DFRQFLHIYS QDVACYGENL AYFPKGFIEN MFFVSANPWV DATA SEQUENCE SFTSFDLNVA NMDNFFAPVF TMGKYYTQGD KVLMPLAIQV HHAVCDGFHV DATA SEQUENCE GRMLNELQQY CDEWQGG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.636 176.600 0.061 0.000 1.382 2 E CA 0.000 56.429 56.400 0.049 0.000 0.976 2 E CB 0.000 29.732 29.700 0.054 0.000 0.812 3 K N 1.432 121.866 120.400 0.056 0.000 2.328 3 K HA 0.573 4.887 4.320 -0.010 0.000 0.246 3 K C -0.952 175.681 176.600 0.056 0.000 0.955 3 K CA -1.227 55.097 56.287 0.061 0.000 0.817 3 K CB 2.008 34.536 32.500 0.048 0.000 1.208 3 K HN 0.128 nan 8.250 nan 0.000 0.432 4 K N 2.323 122.755 120.400 0.054 0.000 2.263 4 K HA 0.337 4.652 4.320 -0.010 0.000 0.272 4 K C -1.042 175.572 176.600 0.025 0.000 1.033 4 K CA -0.388 55.930 56.287 0.051 0.000 0.884 4 K CB 0.444 32.980 32.500 0.062 0.000 1.107 4 K HN 0.348 nan 8.250 nan 0.000 0.460 5 I N 3.336 123.926 120.570 0.034 0.000 2.315 5 I HA 0.158 4.322 4.170 -0.010 0.000 0.291 5 I C 0.420 176.573 176.117 0.061 0.000 1.006 5 I CA -0.045 61.272 61.300 0.028 0.000 1.265 5 I CB 1.631 39.655 38.000 0.040 0.000 1.387 5 I HN 0.647 nan 8.210 nan 0.000 0.475 6 T N 3.662 118.249 114.554 0.055 0.000 2.899 6 T HA 0.681 5.026 4.350 -0.010 0.000 0.284 6 T C 0.465 175.289 174.700 0.207 0.000 1.004 6 T CA -0.587 61.577 62.100 0.107 0.000 1.043 6 T CB 1.123 70.038 68.868 0.078 0.000 1.013 6 T HN 0.658 nan 8.240 nan 0.000 0.518 7 G N 1.078 109.987 108.800 0.181 0.000 2.537 7 G HA2 0.581 4.535 3.960 -0.010 0.000 0.273 7 G HA3 0.581 4.535 3.960 -0.010 0.000 0.273 7 G C -1.209 173.884 174.900 0.322 0.000 1.189 7 G CA -0.843 44.355 45.100 0.163 0.000 0.881 7 G HN 1.007 nan 8.290 nan 0.000 0.535 8 Y N -2.156 118.214 120.300 0.117 0.000 2.625 8 Y HA 0.750 5.296 4.550 -0.008 0.000 0.338 8 Y C -0.328 175.548 175.900 -0.041 0.000 1.123 8 Y CA -1.246 56.889 58.100 0.058 0.000 1.046 8 Y CB 1.583 40.057 38.460 0.024 0.000 1.299 8 Y HN 0.686 nan 8.280 nan 0.000 0.464 9 T N 0.283 114.869 114.554 0.052 0.000 2.824 9 T HA 0.426 4.770 4.350 -0.010 0.000 0.282 9 T C -0.628 174.039 174.700 -0.055 0.000 0.993 9 T CA -0.448 61.622 62.100 -0.050 0.000 0.967 9 T CB 1.166 69.981 68.868 -0.089 0.000 0.960 9 T HN 0.852 nan 8.240 nan 0.000 0.441 10 T N 3.869 118.390 114.554 -0.055 0.000 2.888 10 T HA 0.308 4.653 4.350 -0.010 0.000 0.301 10 T C 0.132 174.720 174.700 -0.187 0.000 1.001 10 T CA -0.155 61.891 62.100 -0.091 0.000 1.147 10 T CB 0.299 69.138 68.868 -0.049 0.000 0.931 10 T HN 0.588 nan 8.240 nan 0.000 0.541 11 V N 4.675 124.424 119.914 -0.274 0.000 2.461 11 V HA 0.135 4.249 4.120 -0.010 0.000 0.275 11 V C 0.573 176.489 176.094 -0.298 0.000 1.047 11 V CA -0.665 61.396 62.300 -0.398 0.000 0.955 11 V CB 1.392 32.804 31.823 -0.685 0.000 0.988 11 V HN 0.785 nan 8.190 nan 0.000 0.471 12 D N 4.449 124.700 120.400 -0.249 0.000 2.383 12 D HA 0.183 4.817 4.640 -0.010 0.000 0.245 12 D C 1.041 177.263 176.300 -0.131 0.000 1.263 12 D CA 0.096 54.005 54.000 -0.152 0.000 0.936 12 D CB 0.683 41.417 40.800 -0.111 0.000 1.053 12 D HN 0.478 nan 8.370 nan 0.000 0.507 13 I N 2.009 122.528 120.570 -0.086 0.000 2.361 13 I HA -0.278 3.886 4.170 -0.010 0.000 0.251 13 I C 2.389 178.582 176.117 0.127 0.000 1.133 13 I CA 0.942 62.276 61.300 0.056 0.000 1.413 13 I CB -0.142 37.901 38.000 0.071 0.000 1.073 13 I HN 0.365 nan 8.210 nan 0.000 0.424 14 S N 0.397 116.131 115.700 0.057 0.000 2.442 14 S HA -0.174 4.290 4.470 -0.010 0.000 0.236 14 S C 1.685 176.314 174.600 0.048 0.000 1.007 14 S CA 0.882 59.113 58.200 0.052 0.000 0.965 14 S CB -0.172 63.046 63.200 0.029 0.000 0.773 14 S HN 0.530 nan 8.310 nan 0.000 0.504 15 Q N -1.103 118.714 119.800 0.029 0.000 2.217 15 Q HA 0.176 4.510 4.340 -0.010 0.000 0.217 15 Q C -0.583 175.403 176.000 -0.023 0.000 0.844 15 Q CA -0.312 55.487 55.803 -0.006 0.000 0.957 15 Q CB 0.215 28.923 28.738 -0.049 0.000 1.127 15 Q HN 0.666 nan 8.270 nan 0.000 0.503 16 W N 2.775 123.964 121.300 -0.184 0.000 2.345 16 W HA 0.151 4.803 4.660 -0.012 0.000 0.308 16 W C 0.836 177.276 176.519 -0.132 0.000 1.273 16 W CA -0.654 56.562 57.345 -0.215 0.000 1.243 16 W CB 0.425 29.785 29.460 -0.167 0.000 1.260 16 W HN 0.180 nan 8.180 nan 0.000 0.509 17 H N 3.895 123.062 119.070 0.161 0.000 2.457 17 H HA -0.077 4.473 4.556 -0.010 0.000 0.297 17 H C 1.529 176.730 175.328 -0.212 0.000 1.092 17 H CA 1.455 57.487 56.048 -0.027 0.000 1.309 17 H CB 0.118 29.872 29.762 -0.012 0.000 1.382 17 H HN 0.371 nan 8.280 nan 0.000 0.535 18 R N 1.357 121.492 120.500 -0.607 0.000 2.335 18 R HA -0.004 4.331 4.340 -0.010 0.000 0.223 18 R C 2.006 177.957 176.300 -0.581 0.000 0.940 18 R CA 0.086 55.729 56.100 -0.761 0.000 1.086 18 R CB 0.232 29.762 30.300 -1.284 0.000 1.073 18 R HN 0.473 nan 8.270 nan 0.000 0.504 19 K N 0.931 121.143 120.400 -0.314 0.000 2.032 19 K HA -0.217 4.097 4.320 -0.010 0.000 0.209 19 K C 1.674 178.294 176.600 0.035 0.000 1.048 19 K CA 1.579 57.850 56.287 -0.027 0.000 0.927 19 K CB -0.123 32.441 32.500 0.107 0.000 0.712 19 K HN 0.101 nan 8.250 nan 0.000 0.441 20 E N 0.265 120.447 120.200 -0.031 0.000 2.038 20 E HA -0.243 4.101 4.350 -0.010 0.000 0.195 20 E C 1.944 178.388 176.600 -0.259 0.000 1.000 20 E CA 1.781 58.091 56.400 -0.150 0.000 0.803 20 E CB -0.085 29.460 29.700 -0.259 0.000 0.750 20 E HN 0.556 nan 8.360 nan 0.000 0.448 21 H N -0.605 118.324 119.070 -0.235 0.000 2.290 21 H HA -0.145 4.404 4.556 -0.012 0.000 0.298 21 H C 1.778 176.955 175.328 -0.253 0.000 1.087 21 H CA 1.814 57.645 56.048 -0.363 0.000 1.291 21 H CB -0.622 29.061 29.762 -0.131 0.000 1.369 21 H HN 0.249 nan 8.280 nan 0.000 0.492 22 F N 1.713 121.610 119.950 -0.089 0.000 2.154 22 F HA -0.214 4.310 4.527 -0.005 0.000 0.301 22 F C 1.958 177.783 175.800 0.041 0.000 1.087 22 F CA 1.530 59.532 58.000 0.004 0.000 1.274 22 F CB 0.015 38.952 39.000 -0.105 0.000 1.009 22 F HN 0.161 nan 8.300 nan 0.000 0.485 23 E N -0.057 120.136 120.200 -0.012 0.000 2.216 23 E HA -0.062 4.282 4.350 -0.010 0.000 0.192 23 E C 2.284 178.768 176.600 -0.193 0.000 0.988 23 E CA 0.610 56.936 56.400 -0.124 0.000 0.834 23 E CB -0.202 29.500 29.700 0.003 0.000 0.772 23 E HN 0.518 nan 8.360 nan 0.000 0.479 24 A N 0.397 123.043 122.820 -0.290 0.000 1.929 24 A HA -0.081 4.233 4.320 -0.010 0.000 0.216 24 A C 1.669 179.104 177.584 -0.248 0.000 1.176 24 A CA 0.868 52.693 52.037 -0.352 0.000 0.628 24 A CB -0.483 18.168 19.000 -0.582 0.000 0.816 24 A HN 0.219 nan 8.150 nan 0.000 0.444 25 F N -0.887 119.003 119.950 -0.100 0.000 2.789 25 F HA 0.032 4.554 4.527 -0.008 0.000 0.300 25 F C 2.197 178.002 175.800 0.009 0.000 1.132 25 F CA 0.081 58.062 58.000 -0.030 0.000 1.404 25 F CB 0.412 39.421 39.000 0.014 0.000 1.114 25 F HN 0.178 nan 8.300 nan 0.000 0.584 26 Q N -0.228 119.561 119.800 -0.018 0.000 2.319 26 Q HA 0.065 4.399 4.340 -0.010 0.000 0.202 26 Q C 1.321 177.319 176.000 -0.002 0.000 0.896 26 Q CA 0.652 56.426 55.803 -0.048 0.000 0.942 26 Q CB 0.583 29.120 28.738 -0.335 0.000 1.083 26 Q HN 0.469 nan 8.270 nan 0.000 0.510 27 S N -1.218 114.478 115.700 -0.006 0.000 3.571 27 S HA 0.018 4.482 4.470 -0.010 0.000 0.175 27 S C 1.601 176.210 174.600 0.016 0.000 0.907 27 S CA 0.397 58.599 58.200 0.002 0.000 1.087 27 S CB -0.772 62.413 63.200 -0.026 0.000 1.471 27 S HN 0.005 nan 8.310 nan 0.000 0.877 28 V N 0.583 120.488 119.914 -0.016 0.000 2.515 28 V HA 0.430 4.544 4.120 -0.010 0.000 0.250 28 V C 1.993 178.094 176.094 0.013 0.000 1.058 28 V CA 1.420 63.715 62.300 -0.010 0.000 1.064 28 V CB -1.328 30.475 31.823 -0.033 0.000 0.675 28 V HN 0.818 nan 8.190 nan 0.000 0.461 29 A N -0.332 122.500 122.820 0.020 0.000 2.507 29 A HA 0.291 4.605 4.320 -0.010 0.000 0.270 29 A C 1.046 178.772 177.584 0.236 0.000 1.318 29 A CA -0.225 51.878 52.037 0.111 0.000 0.924 29 A CB -0.529 18.515 19.000 0.073 0.000 1.061 29 A HN 0.662 nan 8.150 nan 0.000 0.516 30 Q N 0.798 120.698 119.800 0.166 0.000 2.274 30 Q HA 0.312 4.647 4.340 -0.010 0.000 0.280 30 Q C -0.237 175.831 176.000 0.113 0.000 1.047 30 Q CA 0.458 56.378 55.803 0.195 0.000 0.907 30 Q CB 0.170 29.006 28.738 0.163 0.000 1.171 30 Q HN 0.776 nan 8.270 nan 0.000 0.381 31 C N 0.560 119.878 119.300 0.029 0.000 3.332 31 C HA 0.836 5.290 4.460 -0.010 0.000 0.329 31 C C -0.422 174.464 174.990 -0.173 0.000 1.434 31 C CA -0.870 58.133 59.018 -0.025 0.000 1.314 31 C CB 1.646 29.433 27.740 0.078 0.000 1.664 31 C HN 0.774 nan 8.230 nan 0.000 0.457 32 T N 0.292 114.803 114.554 -0.071 0.000 2.916 32 T HA 0.895 5.239 4.350 -0.010 0.000 0.292 32 T C -1.669 173.064 174.700 0.056 0.000 1.055 32 T CA -0.259 61.786 62.100 -0.092 0.000 1.009 32 T CB 1.392 70.231 68.868 -0.050 0.000 1.118 32 T HN 1.242 nan 8.240 nan 0.000 0.497 33 Y N 0.031 120.280 120.300 -0.085 0.000 2.552 33 Y HA 0.740 5.277 4.550 -0.022 0.000 0.337 33 Y C -1.070 174.800 175.900 -0.049 0.000 1.094 33 Y CA -1.350 56.704 58.100 -0.076 0.000 1.028 33 Y CB 0.781 39.168 38.460 -0.122 0.000 1.321 33 Y HN 0.486 nan 8.280 nan 0.000 0.456 34 N N 1.685 120.442 118.700 0.094 0.000 2.319 34 N HA 0.593 5.327 4.740 -0.010 0.000 0.305 34 N C -1.689 173.887 175.510 0.109 0.000 1.103 34 N CA -1.075 52.004 53.050 0.048 0.000 0.815 34 N CB 1.980 40.489 38.487 0.037 0.000 1.288 34 N HN 0.734 nan 8.380 nan 0.000 0.493 35 Q N -0.827 119.031 119.800 0.097 0.000 2.418 35 Q HA 0.651 4.985 4.340 -0.010 0.000 0.282 35 Q C -1.557 174.525 176.000 0.137 0.000 1.044 35 Q CA -0.912 54.959 55.803 0.114 0.000 0.813 35 Q CB 1.668 30.478 28.738 0.119 0.000 1.428 35 Q HN 0.378 nan 8.270 nan 0.000 0.402 36 T N 1.092 115.743 114.554 0.161 0.000 2.863 36 T HA 0.611 4.955 4.350 -0.010 0.000 0.285 36 T C -1.196 173.615 174.700 0.185 0.000 1.009 36 T CA -0.568 61.671 62.100 0.232 0.000 0.989 36 T CB 1.836 70.895 68.868 0.318 0.000 1.004 36 T HN 0.435 nan 8.240 nan 0.000 0.455 37 V N 2.594 122.619 119.914 0.187 0.000 2.914 37 V HA 0.422 4.536 4.120 -0.010 0.000 0.314 37 V C -1.038 175.129 176.094 0.123 0.000 1.084 37 V CA -0.862 61.519 62.300 0.135 0.000 0.963 37 V CB 2.300 34.190 31.823 0.111 0.000 1.025 37 V HN 0.738 nan 8.190 nan 0.000 0.432 38 Q N 4.312 124.172 119.800 0.100 0.000 2.490 38 Q HA 0.343 4.677 4.340 -0.010 0.000 0.226 38 Q C -0.378 175.644 176.000 0.036 0.000 1.132 38 Q CA -0.057 55.796 55.803 0.084 0.000 0.928 38 Q CB 0.868 29.685 28.738 0.132 0.000 1.299 38 Q HN 0.557 nan 8.270 nan 0.000 0.528 39 L N 2.455 123.694 121.223 0.027 0.000 2.455 39 L HA 0.051 4.386 4.340 -0.010 0.000 0.272 39 L C 0.402 177.262 176.870 -0.016 0.000 1.174 39 L CA 0.263 55.117 54.840 0.024 0.000 0.869 39 L CB 0.690 42.781 42.059 0.053 0.000 1.130 39 L HN 0.474 nan 8.230 nan 0.000 0.474 40 D N 5.934 126.333 120.400 -0.001 0.000 2.393 40 D HA 0.102 4.736 4.640 -0.010 0.000 0.232 40 D C 0.721 177.030 176.300 0.015 0.000 1.192 40 D CA -0.334 53.656 54.000 -0.018 0.000 0.882 40 D CB 0.665 41.464 40.800 -0.002 0.000 1.038 40 D HN 0.543 nan 8.370 nan 0.000 0.499 41 I N 0.856 121.427 120.570 0.002 0.000 3.891 41 I HA 0.112 4.276 4.170 -0.010 0.000 0.331 41 I C 1.228 177.401 176.117 0.092 0.000 1.406 41 I CA -0.528 60.834 61.300 0.102 0.000 1.139 41 I CB 0.149 38.248 38.000 0.164 0.000 1.056 41 I HN -0.004 nan 8.210 nan 0.000 0.399 42 T N 1.682 116.249 114.554 0.022 0.000 2.580 42 T HA -0.234 4.111 4.350 -0.010 0.000 0.265 42 T C 2.158 176.884 174.700 0.043 0.000 1.063 42 T CA 2.223 64.323 62.100 -0.001 0.000 1.170 42 T CB -0.339 68.523 68.868 -0.010 0.000 0.863 42 T HN 0.611 nan 8.240 nan 0.000 0.418 43 A N 1.107 123.976 122.820 0.081 0.000 1.845 43 A HA -0.001 4.314 4.320 -0.010 0.000 0.215 43 A C 2.069 179.747 177.584 0.157 0.000 1.195 43 A CA 1.654 53.748 52.037 0.095 0.000 0.616 43 A CB -1.225 17.834 19.000 0.098 0.000 0.832 43 A HN 0.453 nan 8.150 nan 0.000 0.443 44 F N 0.452 120.461 119.950 0.098 0.000 2.063 44 F HA -0.260 4.262 4.527 -0.008 0.000 0.298 44 F C 2.017 177.908 175.800 0.152 0.000 1.109 44 F CA 2.139 60.234 58.000 0.158 0.000 1.212 44 F CB -0.241 38.855 39.000 0.161 0.000 0.973 44 F HN 0.206 nan 8.300 nan 0.000 0.480 45 L N 0.048 121.352 121.223 0.136 0.000 2.079 45 L HA -0.271 4.063 4.340 -0.010 0.000 0.210 45 L C 2.424 179.258 176.870 -0.061 0.000 1.081 45 L CA 1.865 56.710 54.840 0.009 0.000 0.752 45 L CB -0.515 41.486 42.059 -0.097 0.000 0.896 45 L HN 0.237 nan 8.230 nan 0.000 0.433 46 K N -1.047 119.328 120.400 -0.043 0.000 2.025 46 K HA -0.148 4.166 4.320 -0.010 0.000 0.207 46 K C 1.908 178.467 176.600 -0.069 0.000 1.049 46 K CA 2.006 58.264 56.287 -0.047 0.000 0.933 46 K CB -0.181 32.301 32.500 -0.030 0.000 0.714 46 K HN 0.309 nan 8.250 nan 0.000 0.438 47 T N 0.905 115.412 114.554 -0.079 0.000 2.635 47 T HA -0.175 4.169 4.350 -0.010 0.000 0.267 47 T C 1.938 176.559 174.700 -0.132 0.000 1.040 47 T CA 1.623 63.647 62.100 -0.127 0.000 1.156 47 T CB -0.395 68.400 68.868 -0.121 0.000 0.863 47 T HN -0.056 nan 8.240 nan 0.000 0.430 48 V N 1.425 121.256 119.914 -0.139 0.000 2.255 48 V HA -0.241 3.873 4.120 -0.010 0.000 0.247 48 V C 2.498 178.581 176.094 -0.018 0.000 1.051 48 V CA 1.828 64.110 62.300 -0.031 0.000 1.018 48 V CB -0.523 31.231 31.823 -0.115 0.000 0.641 48 V HN 0.483 nan 8.190 nan 0.000 0.445 49 K N 0.417 120.800 120.400 -0.030 0.000 2.032 49 K HA -0.236 4.078 4.320 -0.010 0.000 0.209 49 K C 2.207 178.769 176.600 -0.064 0.000 1.048 49 K CA 1.949 58.220 56.287 -0.027 0.000 0.927 49 K CB -0.314 32.175 32.500 -0.019 0.000 0.712 49 K HN 0.648 nan 8.250 nan 0.000 0.441 50 K N 0.913 121.262 120.400 -0.084 0.000 2.032 50 K HA -0.157 4.157 4.320 -0.010 0.000 0.209 50 K C 1.130 177.643 176.600 -0.147 0.000 1.048 50 K CA 1.872 58.099 56.287 -0.099 0.000 0.927 50 K CB -0.307 32.138 32.500 -0.092 0.000 0.712 50 K HN 0.136 nan 8.250 nan 0.000 0.441 51 N N 1.222 119.787 118.700 -0.226 0.000 2.434 51 N HA 0.006 4.740 4.740 -0.010 0.000 0.196 51 N C -0.647 174.527 175.510 -0.561 0.000 1.183 51 N CA 0.043 52.868 53.050 -0.375 0.000 0.849 51 N CB 0.185 38.420 38.487 -0.421 0.000 0.992 51 N HN 0.139 nan 8.380 nan 0.000 0.460 52 K N 1.733 121.950 120.400 -0.305 0.000 3.415 52 K HA -0.190 4.124 4.320 -0.010 0.000 0.271 52 K C -0.731 175.782 176.600 -0.144 0.000 0.876 52 K CA 0.699 56.881 56.287 -0.175 0.000 0.670 52 K CB -1.216 31.234 32.500 -0.084 0.000 1.510 52 K HN 0.404 nan 8.250 nan 0.000 0.455 53 H N 0.749 119.893 119.070 0.122 0.000 2.482 53 H HA 0.200 4.750 4.556 -0.010 0.000 0.344 53 H C 0.551 175.996 175.328 0.194 0.000 1.151 53 H CA -0.589 55.574 56.048 0.191 0.000 1.300 53 H CB 0.782 30.728 29.762 0.306 0.000 1.494 53 H HN 0.011 nan 8.280 nan 0.000 0.542 54 K N 1.928 122.541 120.400 0.354 0.000 2.448 54 K HA -0.070 4.244 4.320 -0.010 0.000 0.278 54 K C 0.910 177.735 176.600 0.375 0.000 1.009 54 K CA 0.072 56.556 56.287 0.329 0.000 0.995 54 K CB 0.735 33.416 32.500 0.302 0.000 0.917 54 K HN 0.531 nan 8.250 nan 0.000 0.481 55 F N 3.283 123.384 119.950 0.251 0.000 2.084 55 F HA -0.288 4.232 4.527 -0.011 0.000 0.296 55 F C 2.143 178.165 175.800 0.370 0.000 1.111 55 F CA 1.322 59.494 58.000 0.287 0.000 1.224 55 F CB -0.214 38.945 39.000 0.264 0.000 0.991 55 F HN 0.604 nan 8.300 nan 0.000 0.471 56 Y N 2.262 122.775 120.300 0.355 0.000 1.993 56 Y HA -0.179 4.364 4.550 -0.012 0.000 0.267 56 Y C -0.589 175.280 175.900 -0.052 0.000 1.155 56 Y CA 1.797 60.008 58.100 0.184 0.000 1.105 56 Y CB -2.269 36.296 38.460 0.175 0.000 0.960 56 Y HN 0.043 nan 8.280 nan 0.000 0.486 57 P HA -0.203 nan 4.420 nan 0.000 0.216 57 P C 1.348 178.652 177.300 0.007 0.000 1.150 57 P CA 2.543 65.257 63.100 -0.643 0.000 0.843 57 P CB -0.393 30.687 31.700 -1.033 0.000 0.787 58 A N -0.741 122.136 122.820 0.095 0.000 1.877 58 A HA -0.184 4.130 4.320 -0.010 0.000 0.216 58 A C 2.173 179.618 177.584 -0.231 0.000 1.186 58 A CA 1.330 53.314 52.037 -0.088 0.000 0.620 58 A CB -1.786 17.130 19.000 -0.141 0.000 0.822 58 A HN 0.083 nan 8.150 nan 0.000 0.443 59 F N 0.493 120.264 119.950 -0.298 0.000 2.134 59 F HA -0.135 4.385 4.527 -0.012 0.000 0.299 59 F C 2.033 177.601 175.800 -0.387 0.000 1.097 59 F CA 1.420 59.128 58.000 -0.488 0.000 1.264 59 F CB -0.271 38.432 39.000 -0.495 0.000 1.001 59 F HN 0.167 nan 8.300 nan 0.000 0.479 60 I N -0.803 119.636 120.570 -0.219 0.000 2.208 60 I HA -0.390 3.774 4.170 -0.010 0.000 0.245 60 I C 2.664 178.602 176.117 -0.299 0.000 1.097 60 I CA 1.811 62.962 61.300 -0.248 0.000 1.363 60 I CB -0.728 37.097 38.000 -0.290 0.000 1.051 60 I HN 0.260 nan 8.210 nan 0.000 0.413 61 H N 1.261 120.117 119.070 -0.358 0.000 2.353 61 H HA -0.146 4.404 4.556 -0.009 0.000 0.300 61 H C 2.405 177.462 175.328 -0.451 0.000 1.090 61 H CA 1.841 57.612 56.048 -0.462 0.000 1.327 61 H CB 0.097 29.790 29.762 -0.117 0.000 1.383 61 H HN 0.277 nan 8.280 nan 0.000 0.508 62 I N 0.783 120.963 120.570 -0.649 0.000 2.127 62 I HA -0.344 3.820 4.170 -0.010 0.000 0.241 62 I C 2.725 178.450 176.117 -0.653 0.000 1.075 62 I CA 1.027 61.925 61.300 -0.670 0.000 1.334 62 I CB -0.377 37.123 38.000 -0.834 0.000 1.040 62 I HN 0.234 nan 8.210 nan 0.000 0.405 63 L N 0.620 121.353 121.223 -0.817 0.000 2.013 63 L HA -0.278 4.057 4.340 -0.010 0.000 0.212 63 L C 2.876 179.339 176.870 -0.679 0.000 1.073 63 L CA 1.631 55.980 54.840 -0.818 0.000 0.753 63 L CB -0.873 40.719 42.059 -0.779 0.000 0.890 63 L HN 0.294 nan 8.230 nan 0.000 0.432 64 A N -0.248 122.293 122.820 -0.465 0.000 1.940 64 A HA -0.206 4.108 4.320 -0.010 0.000 0.219 64 A C 2.396 179.517 177.584 -0.771 0.000 1.176 64 A CA 1.500 53.223 52.037 -0.523 0.000 0.631 64 A CB -0.477 18.292 19.000 -0.385 0.000 0.814 64 A HN 0.340 nan 8.150 nan 0.000 0.446 65 R N -0.879 119.283 120.500 -0.565 0.000 2.115 65 R HA 0.039 4.373 4.340 -0.010 0.000 0.226 65 R C 1.927 178.084 176.300 -0.238 0.000 1.100 65 R CA 1.191 57.093 56.100 -0.330 0.000 0.980 65 R CB -0.361 29.824 30.300 -0.193 0.000 0.875 65 R HN 0.531 nan 8.270 nan 0.000 0.445 66 L N -0.151 120.889 121.223 -0.305 0.000 2.131 66 L HA -0.095 4.239 4.340 -0.010 0.000 0.206 66 L C 2.236 178.970 176.870 -0.227 0.000 1.087 66 L CA 0.591 55.294 54.840 -0.228 0.000 0.767 66 L CB -0.273 41.545 42.059 -0.401 0.000 0.917 66 L HN 0.089 nan 8.230 nan 0.000 0.441 67 M N -0.494 118.797 119.600 -0.514 0.000 2.213 67 M HA -0.149 4.325 4.480 -0.010 0.000 0.263 67 M C 1.476 177.644 176.300 -0.219 0.000 1.062 67 M CA 1.390 56.425 55.300 -0.440 0.000 1.105 67 M CB -1.269 30.794 32.600 -0.896 0.000 1.385 67 M HN 0.242 nan 8.290 nan 0.000 0.417 68 N N -0.015 118.479 118.700 -0.344 0.000 2.322 68 N HA 0.194 4.928 4.740 -0.010 0.000 0.194 68 N C 1.022 176.454 175.510 -0.130 0.000 1.126 68 N CA 0.458 53.358 53.050 -0.251 0.000 0.845 68 N CB 0.413 38.659 38.487 -0.401 0.000 0.976 68 N HN 0.309 nan 8.380 nan 0.000 0.475 69 A N -0.087 122.660 122.820 -0.121 0.000 2.267 69 A HA 0.107 4.422 4.320 -0.010 0.000 0.213 69 A C 0.007 177.365 177.584 -0.376 0.000 1.192 69 A CA 0.351 52.244 52.037 -0.240 0.000 0.851 69 A CB 0.208 19.034 19.000 -0.291 0.000 0.881 69 A HN 0.194 nan 8.150 nan 0.000 0.494 70 H N -1.478 117.615 119.070 0.039 0.000 3.083 70 H HA 0.181 4.732 4.556 -0.009 0.000 0.339 70 H C -2.573 172.724 175.328 -0.051 0.000 1.020 70 H CA -1.274 54.788 56.048 0.022 0.000 1.360 70 H CB 1.802 31.610 29.762 0.076 0.000 1.811 70 H HN -0.008 nan 8.280 nan 0.000 0.493 71 P HA -0.122 nan 4.420 nan 0.000 0.225 71 P C 1.462 178.645 177.300 -0.195 0.000 1.156 71 P CA 0.784 63.831 63.100 -0.090 0.000 0.787 71 P CB 0.403 32.032 31.700 -0.119 0.000 0.802 72 E N -0.238 119.755 120.200 -0.345 0.000 2.401 72 E HA -0.162 4.183 4.350 -0.010 0.000 0.199 72 E C 0.892 177.180 176.600 -0.520 0.000 1.023 72 E CA 1.036 57.127 56.400 -0.515 0.000 0.859 72 E CB -1.091 28.137 29.700 -0.786 0.000 0.780 72 E HN 0.342 nan 8.360 nan 0.000 0.523 73 F N 0.553 120.452 119.950 -0.085 0.000 2.727 73 F HA 0.301 4.820 4.527 -0.014 0.000 0.302 73 F C 1.601 177.387 175.800 -0.024 0.000 1.097 73 F CA -0.252 57.701 58.000 -0.079 0.000 1.330 73 F CB 0.495 39.423 39.000 -0.120 0.000 1.084 73 F HN -0.170 nan 8.300 nan 0.000 0.578 74 R N -0.214 120.338 120.500 0.085 0.000 2.642 74 R HA 0.321 4.655 4.340 -0.010 0.000 0.435 74 R C -0.241 176.094 176.300 0.058 0.000 1.046 74 R CA -0.077 56.110 56.100 0.146 0.000 1.103 74 R CB 0.590 30.955 30.300 0.107 0.000 1.425 74 R HN 0.247 nan 8.270 nan 0.000 0.586 75 M N 0.512 120.113 119.600 0.001 0.000 2.528 75 M HA 0.626 5.100 4.480 -0.010 0.000 0.318 75 M C -0.475 175.874 176.300 0.082 0.000 1.195 75 M CA -0.497 54.734 55.300 -0.114 0.000 1.000 75 M CB 2.137 34.616 32.600 -0.202 0.000 1.615 75 M HN 0.124 nan 8.290 nan 0.000 0.469 76 A N 2.000 124.812 122.820 -0.013 0.000 2.612 76 A HA 0.724 5.038 4.320 -0.010 0.000 0.293 76 A C -1.715 175.887 177.584 0.030 0.000 1.075 76 A CA -0.757 51.327 52.037 0.078 0.000 0.680 76 A CB 1.482 20.352 19.000 -0.217 0.000 1.279 76 A HN 0.749 nan 8.150 nan 0.000 0.411 77 M N 1.807 121.427 119.600 0.032 0.000 2.108 77 M HA 0.361 4.835 4.480 -0.010 0.000 0.347 77 M C -0.239 176.019 176.300 -0.070 0.000 1.326 77 M CA 0.384 55.689 55.300 0.008 0.000 1.126 77 M CB -0.075 32.535 32.600 0.016 0.000 1.606 77 M HN 0.521 nan 8.290 nan 0.000 0.462 78 K N 3.975 124.278 120.400 -0.161 0.000 2.274 78 K HA 0.214 4.528 4.320 -0.010 0.000 0.262 78 K C -0.785 175.764 176.600 -0.086 0.000 0.961 78 K CA -0.376 55.811 56.287 -0.166 0.000 0.833 78 K CB 0.925 33.180 32.500 -0.409 0.000 1.102 78 K HN 0.774 nan 8.250 nan 0.000 0.436 79 D N 3.569 123.953 120.400 -0.027 0.000 2.813 79 D HA -0.225 4.410 4.640 -0.010 0.000 0.218 79 D C 0.643 176.950 176.300 0.011 0.000 1.240 79 D CA 1.423 55.427 54.000 0.005 0.000 0.644 79 D CB -1.106 39.707 40.800 0.021 0.000 0.966 79 D HN 1.077 nan 8.370 nan 0.000 0.398 80 G N -0.061 108.748 108.800 0.015 0.000 2.148 80 G HA2 -0.305 3.649 3.960 -0.010 0.000 0.254 80 G HA3 -0.305 3.649 3.960 -0.010 0.000 0.254 80 G C -0.037 174.887 174.900 0.040 0.000 0.981 80 G CA 0.515 45.636 45.100 0.034 0.000 0.670 80 G HN 0.560 nan 8.290 nan 0.000 0.528 81 E N -0.912 119.296 120.200 0.012 0.000 2.317 81 E HA 0.531 4.875 4.350 -0.010 0.000 0.270 81 E C -0.805 175.772 176.600 -0.039 0.000 0.885 81 E CA -1.182 55.217 56.400 -0.001 0.000 0.760 81 E CB 2.379 32.069 29.700 -0.018 0.000 1.227 81 E HN 0.168 nan 8.360 nan 0.000 0.434 82 L N 2.539 123.731 121.223 -0.050 0.000 2.319 82 L HA 0.301 4.635 4.340 -0.010 0.000 0.280 82 L C -0.998 175.724 176.870 -0.245 0.000 1.099 82 L CA -0.007 54.761 54.840 -0.121 0.000 0.828 82 L CB 0.949 42.867 42.059 -0.235 0.000 1.150 82 L HN 0.301 nan 8.230 nan 0.000 0.442 83 V N 5.899 125.619 119.914 -0.323 0.000 3.040 83 V HA 0.479 4.593 4.120 -0.010 0.000 0.312 83 V C -0.368 175.455 176.094 -0.451 0.000 1.115 83 V CA -0.679 61.397 62.300 -0.374 0.000 0.998 83 V CB 2.440 33.963 31.823 -0.500 0.000 1.042 83 V HN 0.594 nan 8.190 nan 0.000 0.433 84 I N 2.246 122.613 120.570 -0.339 0.000 2.312 84 I HA 0.283 4.447 4.170 -0.010 0.000 0.290 84 I C -0.559 175.477 176.117 -0.134 0.000 1.008 84 I CA -0.125 61.017 61.300 -0.264 0.000 1.226 84 I CB 0.933 38.817 38.000 -0.193 0.000 1.371 84 I HN 0.587 nan 8.210 nan 0.000 0.468 85 W N 5.610 126.906 121.300 -0.007 0.000 2.223 85 W HA 0.023 4.675 4.660 -0.013 0.000 0.334 85 W C 1.263 177.778 176.519 -0.007 0.000 1.334 85 W CA -0.592 56.761 57.345 0.013 0.000 1.246 85 W CB 0.202 29.641 29.460 -0.034 0.000 1.184 85 W HN 0.535 nan 8.180 nan 0.000 0.563 86 D N 0.967 121.534 120.400 0.278 0.000 2.133 86 D HA -0.160 4.475 4.640 -0.010 0.000 0.192 86 D C 0.915 177.267 176.300 0.086 0.000 1.001 86 D CA 2.034 56.116 54.000 0.137 0.000 0.844 86 D CB -0.025 40.846 40.800 0.118 0.000 0.944 86 D HN 0.280 nan 8.370 nan 0.000 0.447 87 S N -1.856 113.877 115.700 0.055 0.000 2.643 87 S HA 0.630 5.094 4.470 -0.010 0.000 0.270 87 S C -0.882 173.575 174.600 -0.239 0.000 1.166 87 S CA -0.855 57.306 58.200 -0.064 0.000 0.815 87 S CB 2.024 65.214 63.200 -0.017 0.000 1.139 87 S HN 0.054 nan 8.310 nan 0.000 0.472 88 V N -1.058 118.643 119.914 -0.355 0.000 2.962 88 V HA 0.738 4.853 4.120 -0.010 0.000 0.313 88 V C -1.299 174.535 176.094 -0.433 0.000 1.099 88 V CA -0.813 61.254 62.300 -0.389 0.000 0.971 88 V CB 1.654 33.444 31.823 -0.056 0.000 1.028 88 V HN 1.068 nan 8.190 nan 0.000 0.430 89 H N 2.293 121.392 119.070 0.048 0.000 2.492 89 H HA 0.554 5.104 4.556 -0.010 0.000 0.345 89 H C -2.740 172.606 175.328 0.030 0.000 1.136 89 H CA -2.219 53.913 56.048 0.140 0.000 1.202 89 H CB 2.387 32.231 29.762 0.136 0.000 1.524 89 H HN 0.520 nan 8.280 nan 0.000 0.506 90 P HA -0.002 nan 4.420 nan 0.000 0.271 90 P C -0.107 177.188 177.300 -0.008 0.000 1.226 90 P CA -0.101 62.757 63.100 -0.402 0.000 0.765 90 P CB 0.502 32.170 31.700 -0.052 0.000 0.835 91 C N 7.344 126.496 119.300 -0.247 0.000 2.239 91 C HA 0.593 5.048 4.460 -0.010 0.000 0.323 91 C C -0.411 174.595 174.990 0.027 0.000 1.205 91 C CA -0.463 58.504 59.018 -0.086 0.000 1.584 91 C CB -1.945 25.744 27.740 -0.086 0.000 2.201 91 C HN 0.600 nan 8.230 nan 0.000 0.475 92 Y N 2.806 123.193 120.300 0.144 0.000 2.598 92 Y HA 0.805 5.349 4.550 -0.011 0.000 0.340 92 Y C 0.253 176.327 175.900 0.290 0.000 1.038 92 Y CA -1.078 57.142 58.100 0.200 0.000 1.100 92 Y CB 0.209 38.728 38.460 0.097 0.000 1.281 92 Y HN 0.540 nan 8.280 nan 0.000 0.488 93 T N -0.412 114.507 114.554 0.608 0.000 2.909 93 T HA 0.664 5.008 4.350 -0.010 0.000 0.289 93 T C -0.759 174.260 174.700 0.532 0.000 1.005 93 T CA -0.688 61.692 62.100 0.467 0.000 1.084 93 T CB 1.412 70.472 68.868 0.319 0.000 0.975 93 T HN 0.640 nan 8.240 nan 0.000 0.509 94 V N 2.874 123.001 119.914 0.354 0.000 2.588 94 V HA 0.513 4.627 4.120 -0.010 0.000 0.304 94 V C -1.041 175.123 176.094 0.116 0.000 1.042 94 V CA -1.002 61.447 62.300 0.248 0.000 0.877 94 V CB 1.668 33.593 31.823 0.170 0.000 0.996 94 V HN 0.912 nan 8.190 nan 0.000 0.425 95 F N 5.005 124.946 119.950 -0.016 0.000 2.410 95 F HA 0.548 5.069 4.527 -0.009 0.000 0.349 95 F C 0.159 175.942 175.800 -0.029 0.000 1.117 95 F CA -0.562 57.455 58.000 0.027 0.000 1.104 95 F CB 0.686 39.775 39.000 0.149 0.000 1.122 95 F HN 0.506 nan 8.300 nan 0.000 0.483 96 H N 6.755 125.588 119.070 -0.396 0.000 2.641 96 H HA 0.170 4.720 4.556 -0.009 0.000 0.295 96 H C 0.999 175.886 175.328 -0.734 0.000 1.070 96 H CA -0.274 55.546 56.048 -0.380 0.000 1.257 96 H CB 0.985 30.653 29.762 -0.156 0.000 1.393 96 H HN 0.690 nan 8.280 nan 0.000 0.464 97 E N 1.750 121.663 120.200 -0.478 0.000 2.130 97 E HA -0.176 4.169 4.350 -0.010 0.000 0.196 97 E C 1.161 177.651 176.600 -0.183 0.000 0.998 97 E CA 1.167 57.349 56.400 -0.364 0.000 0.806 97 E CB 0.422 30.078 29.700 -0.073 0.000 0.738 97 E HN 0.600 nan 8.360 nan 0.000 0.459 98 Q N -0.663 119.069 119.800 -0.113 0.000 2.250 98 Q HA -0.010 4.324 4.340 -0.010 0.000 0.200 98 Q C 2.130 178.103 176.000 -0.046 0.000 0.941 98 Q CA 1.465 57.236 55.803 -0.054 0.000 0.872 98 Q CB -0.180 28.535 28.738 -0.038 0.000 0.965 98 Q HN 0.414 nan 8.270 nan 0.000 0.480 99 T N -2.402 112.118 114.554 -0.057 0.000 3.065 99 T HA 0.130 4.474 4.350 -0.010 0.000 0.252 99 T C 0.249 174.952 174.700 0.004 0.000 1.099 99 T CA 0.201 62.287 62.100 -0.023 0.000 1.063 99 T CB 0.143 68.999 68.868 -0.021 0.000 0.948 99 T HN 0.292 nan 8.240 nan 0.000 0.506 100 E N 1.459 121.631 120.200 -0.047 0.000 2.513 100 E HA -0.165 4.179 4.350 -0.010 0.000 0.257 100 E C -0.126 176.620 176.600 0.243 0.000 1.098 100 E CA 0.645 57.100 56.400 0.092 0.000 0.752 100 E CB -2.076 27.723 29.700 0.165 0.000 1.324 100 E HN 0.876 nan 8.360 nan 0.000 0.403 101 T N -1.993 112.662 114.554 0.168 0.000 2.927 101 T HA 0.777 5.121 4.350 -0.010 0.000 0.286 101 T C -0.215 174.744 174.700 0.431 0.000 1.040 101 T CA -0.872 61.400 62.100 0.287 0.000 1.010 101 T CB 1.698 70.666 68.868 0.167 0.000 1.177 101 T HN 0.283 nan 8.240 nan 0.000 0.546 102 F N -1.013 119.091 119.950 0.256 0.000 2.603 102 F HA 0.873 5.393 4.527 -0.012 0.000 0.317 102 F C -0.941 174.964 175.800 0.175 0.000 1.066 102 F CA -0.958 57.150 58.000 0.180 0.000 0.941 102 F CB 1.651 40.806 39.000 0.260 0.000 1.291 102 F HN 0.644 nan 8.300 nan 0.000 0.472 103 S N 0.564 116.333 115.700 0.114 0.000 2.600 103 S HA 0.671 5.135 4.470 -0.010 0.000 0.300 103 S C -1.220 173.447 174.600 0.112 0.000 1.087 103 S CA -0.895 57.319 58.200 0.023 0.000 0.965 103 S CB 1.794 65.053 63.200 0.099 0.000 1.089 103 S HN 0.674 nan 8.310 nan 0.000 0.496 104 S N 1.798 117.337 115.700 -0.269 0.000 2.438 104 S HA 0.505 4.969 4.470 -0.010 0.000 0.316 104 S C -0.909 173.411 174.600 -0.467 0.000 1.084 104 S CA -0.549 57.435 58.200 -0.360 0.000 1.107 104 S CB 0.216 63.020 63.200 -0.658 0.000 0.981 104 S HN 0.495 nan 8.310 nan 0.000 0.466 105 L N 5.051 126.026 121.223 -0.414 0.000 2.305 105 L HA 0.554 4.888 4.340 -0.010 0.000 0.284 105 L C -0.423 176.035 176.870 -0.686 0.000 1.013 105 L CA -0.779 53.722 54.840 -0.565 0.000 0.819 105 L CB 0.812 42.530 42.059 -0.568 0.000 1.227 105 L HN 0.726 nan 8.230 nan 0.000 0.417 106 W N 3.023 124.118 121.300 -0.342 0.000 2.313 106 W HA 0.586 5.240 4.660 -0.011 0.000 0.328 106 W C -0.935 175.552 176.519 -0.053 0.000 1.197 106 W CA -0.777 56.443 57.345 -0.208 0.000 1.235 106 W CB 0.732 30.159 29.460 -0.056 0.000 1.158 106 W HN 0.356 nan 8.180 nan 0.000 0.578 107 S N 1.229 117.211 115.700 0.470 0.000 2.513 107 S HA 0.143 4.608 4.470 -0.010 0.000 0.299 107 S C -0.556 174.403 174.600 0.598 0.000 1.087 107 S CA -0.728 57.722 58.200 0.416 0.000 1.012 107 S CB 1.996 65.438 63.200 0.404 0.000 1.044 107 S HN 0.496 nan 8.310 nan 0.000 0.485 108 E N 2.010 122.464 120.200 0.423 0.000 2.415 108 E HA -0.020 4.324 4.350 -0.010 0.000 0.263 108 E C -1.043 175.906 176.600 0.582 0.000 0.995 108 E CA -0.203 56.321 56.400 0.205 0.000 0.915 108 E CB 0.360 30.141 29.700 0.135 0.000 0.951 108 E HN 0.591 nan 8.360 nan 0.000 0.449 109 Y N 5.409 126.063 120.300 0.589 0.000 2.511 109 Y HA 0.070 4.615 4.550 -0.008 0.000 0.332 109 Y C -0.627 175.379 175.900 0.177 0.000 1.177 109 Y CA 0.300 58.676 58.100 0.462 0.000 1.422 109 Y CB 0.419 39.054 38.460 0.292 0.000 1.271 109 Y HN 0.486 nan 8.280 nan 0.000 0.550 110 H N 4.799 123.685 119.070 -0.307 0.000 2.851 110 H HA 0.090 4.640 4.556 -0.009 0.000 0.372 110 H C 0.349 175.240 175.328 -0.729 0.000 1.158 110 H CA -0.743 55.014 56.048 -0.485 0.000 1.159 110 H CB 1.963 31.684 29.762 -0.069 0.000 1.757 110 H HN 0.708 nan 8.280 nan 0.000 0.546 111 D N 0.771 120.908 120.400 -0.438 0.000 2.203 111 D HA -0.167 4.467 4.640 -0.010 0.000 0.199 111 D C 0.296 176.691 176.300 0.159 0.000 0.997 111 D CA 1.641 55.581 54.000 -0.100 0.000 0.863 111 D CB 0.154 40.968 40.800 0.023 0.000 0.928 111 D HN 0.526 nan 8.370 nan 0.000 0.458 112 D N -1.144 119.340 120.400 0.139 0.000 2.303 112 D HA 0.003 4.637 4.640 -0.010 0.000 0.236 112 D C 0.793 177.133 176.300 0.065 0.000 1.068 112 D CA -0.615 53.467 54.000 0.136 0.000 0.830 112 D CB 0.518 41.365 40.800 0.078 0.000 1.109 112 D HN -0.220 nan 8.370 nan 0.000 0.496 113 F N 4.553 124.400 119.950 -0.172 0.000 2.087 113 F HA -0.219 4.302 4.527 -0.010 0.000 0.299 113 F C 1.936 177.658 175.800 -0.130 0.000 1.100 113 F CA 1.580 59.334 58.000 -0.409 0.000 1.226 113 F CB 0.025 38.949 39.000 -0.127 0.000 0.983 113 F HN 0.406 nan 8.300 nan 0.000 0.479 114 R N 0.265 120.681 120.500 -0.141 0.000 2.097 114 R HA -0.229 4.105 4.340 -0.010 0.000 0.236 114 R C 2.235 178.427 176.300 -0.179 0.000 1.135 114 R CA 1.917 57.905 56.100 -0.186 0.000 0.934 114 R CB -1.321 28.949 30.300 -0.051 0.000 0.846 114 R HN 0.484 nan 8.270 nan 0.000 0.431 115 Q N -0.543 119.189 119.800 -0.114 0.000 2.029 115 Q HA -0.221 4.113 4.340 -0.010 0.000 0.209 115 Q C 2.036 177.997 176.000 -0.066 0.000 0.999 115 Q CA 2.089 57.823 55.803 -0.115 0.000 0.857 115 Q CB -0.310 28.347 28.738 -0.136 0.000 0.926 115 Q HN 0.245 nan 8.270 nan 0.000 0.415 116 F N 0.828 120.668 119.950 -0.184 0.000 2.102 116 F HA -0.203 4.318 4.527 -0.010 0.000 0.298 116 F C 2.030 177.719 175.800 -0.185 0.000 1.105 116 F CA 1.147 59.086 58.000 -0.102 0.000 1.239 116 F CB -0.344 38.633 39.000 -0.039 0.000 0.991 116 F HN 0.045 nan 8.300 nan 0.000 0.474 117 L N -0.263 120.621 121.223 -0.564 0.000 2.083 117 L HA -0.274 4.060 4.340 -0.010 0.000 0.209 117 L C 2.759 179.479 176.870 -0.251 0.000 1.083 117 L CA 1.836 56.331 54.840 -0.574 0.000 0.752 117 L CB -0.818 40.757 42.059 -0.806 0.000 0.899 117 L HN 0.348 nan 8.230 nan 0.000 0.433 118 H N 0.395 119.305 119.070 -0.267 0.000 2.357 118 H HA -0.146 4.404 4.556 -0.010 0.000 0.301 118 H C 2.264 177.498 175.328 -0.156 0.000 1.082 118 H CA 1.857 57.806 56.048 -0.165 0.000 1.342 118 H CB 0.087 29.769 29.762 -0.133 0.000 1.389 118 H HN 0.357 nan 8.280 nan 0.000 0.511 119 I N 0.270 120.766 120.570 -0.124 0.000 2.208 119 I HA -0.331 3.833 4.170 -0.010 0.000 0.245 119 I C 2.580 178.563 176.117 -0.223 0.000 1.097 119 I CA 1.695 62.902 61.300 -0.155 0.000 1.363 119 I CB -0.832 37.135 38.000 -0.056 0.000 1.051 119 I HN 0.268 nan 8.210 nan 0.000 0.413 120 Y N 2.126 122.139 120.300 -0.477 0.000 2.163 120 Y HA -0.233 4.311 4.550 -0.011 0.000 0.288 120 Y C 2.789 178.561 175.900 -0.213 0.000 1.136 120 Y CA 1.925 59.780 58.100 -0.408 0.000 1.147 120 Y CB -0.297 37.755 38.460 -0.680 0.000 0.987 120 Y HN 0.042 nan 8.280 nan 0.000 0.509 121 S N 1.043 116.654 115.700 -0.147 0.000 2.383 121 S HA -0.273 4.191 4.470 -0.010 0.000 0.229 121 S C 1.766 176.225 174.600 -0.235 0.000 1.030 121 S CA 1.692 59.788 58.200 -0.174 0.000 1.002 121 S CB -0.449 62.709 63.200 -0.069 0.000 0.829 121 S HN 0.626 nan 8.310 nan 0.000 0.467 122 Q N 1.133 120.768 119.800 -0.275 0.000 2.016 122 Q HA -0.141 4.193 4.340 -0.010 0.000 0.200 122 Q C 1.680 177.583 176.000 -0.163 0.000 0.978 122 Q CA 1.231 56.894 55.803 -0.234 0.000 0.833 122 Q CB -0.536 28.052 28.738 -0.249 0.000 0.895 122 Q HN 0.443 nan 8.270 nan 0.000 0.427 123 D N 0.737 121.050 120.400 -0.144 0.000 2.126 123 D HA -0.153 4.481 4.640 -0.010 0.000 0.190 123 D C 2.043 178.308 176.300 -0.058 0.000 1.001 123 D CA 1.142 55.109 54.000 -0.054 0.000 0.841 123 D CB -0.203 40.519 40.800 -0.129 0.000 0.949 123 D HN 0.024 nan 8.370 nan 0.000 0.446 124 V N 0.823 120.601 119.914 -0.227 0.000 2.626 124 V HA -0.183 3.931 4.120 -0.010 0.000 0.252 124 V C 2.308 178.345 176.094 -0.096 0.000 1.067 124 V CA 1.653 63.840 62.300 -0.188 0.000 1.081 124 V CB -0.426 31.146 31.823 -0.419 0.000 0.686 124 V HN 0.205 nan 8.190 nan 0.000 0.468 125 A N -1.325 121.423 122.820 -0.120 0.000 1.903 125 A HA -0.157 4.157 4.320 -0.010 0.000 0.213 125 A C 2.251 179.755 177.584 -0.132 0.000 1.185 125 A CA 1.566 53.543 52.037 -0.100 0.000 0.628 125 A CB -0.881 18.056 19.000 -0.105 0.000 0.830 125 A HN 0.572 nan 8.150 nan 0.000 0.446 126 C N -2.230 116.958 119.300 -0.186 0.000 2.432 126 C HA 0.006 4.460 4.460 -0.010 0.000 0.280 126 C C 1.845 176.513 174.990 -0.536 0.000 1.353 126 C CA 0.753 59.541 59.018 -0.382 0.000 1.766 126 C CB -1.478 25.959 27.740 -0.504 0.000 1.924 126 C HN 0.693 nan 8.230 nan 0.000 0.509 127 Y N -0.690 119.556 120.300 -0.091 0.000 2.499 127 Y HA 0.269 4.814 4.550 -0.009 0.000 0.253 127 Y C 2.305 178.205 175.900 0.000 0.000 1.105 127 Y CA 0.405 58.465 58.100 -0.067 0.000 1.240 127 Y CB -0.743 37.649 38.460 -0.113 0.000 1.289 127 Y HN 0.185 nan 8.280 nan 0.000 0.534 128 G N 0.287 109.154 108.800 0.111 0.000 2.485 128 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.221 128 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.221 128 G C 1.432 176.472 174.900 0.234 0.000 1.115 128 G CA 1.366 46.553 45.100 0.144 0.000 0.751 128 G HN 0.229 nan 8.290 nan 0.000 0.567 129 E N -0.311 119.959 120.200 0.116 0.000 2.431 129 E HA 0.087 4.431 4.350 -0.010 0.000 0.200 129 E C 0.788 177.301 176.600 -0.146 0.000 0.995 129 E CA -0.484 55.919 56.400 0.005 0.000 0.915 129 E CB -0.021 29.655 29.700 -0.040 0.000 0.930 129 E HN 0.232 nan 8.360 nan 0.000 0.496 130 N N 1.229 119.918 118.700 -0.018 0.000 2.440 130 N HA -0.043 4.692 4.740 -0.010 0.000 0.265 130 N C 0.645 176.087 175.510 -0.113 0.000 1.239 130 N CA 0.250 53.286 53.050 -0.024 0.000 0.909 130 N CB 0.601 39.168 38.487 0.133 0.000 1.066 130 N HN 0.145 nan 8.380 nan 0.000 0.474 131 L N 2.401 123.502 121.223 -0.203 0.000 2.418 131 L HA 0.130 4.464 4.340 -0.010 0.000 0.218 131 L C 1.226 178.106 176.870 0.016 0.000 1.125 131 L CA -0.130 54.612 54.840 -0.165 0.000 0.835 131 L CB -0.586 41.355 42.059 -0.197 0.000 0.953 131 L HN 0.519 nan 8.230 nan 0.000 0.454 132 A N -0.072 122.777 122.820 0.049 0.000 2.616 132 A HA -0.252 4.063 4.320 -0.010 0.000 0.242 132 A C 1.026 178.689 177.584 0.131 0.000 0.987 132 A CA 0.383 52.481 52.037 0.103 0.000 0.800 132 A CB -0.283 18.783 19.000 0.110 0.000 0.883 132 A HN 0.352 nan 8.150 nan 0.000 0.496 133 Y N 3.037 123.335 120.300 -0.003 0.000 2.040 133 Y HA -0.178 4.364 4.550 -0.013 0.000 0.275 133 Y C 0.566 176.339 175.900 -0.212 0.000 1.171 133 Y CA 1.956 59.997 58.100 -0.099 0.000 1.123 133 Y CB -0.340 38.143 38.460 0.037 0.000 0.963 133 Y HN 0.550 nan 8.280 nan 0.000 0.493 134 F N 1.248 121.164 119.950 -0.057 0.000 2.319 134 F HA 0.344 4.863 4.527 -0.014 0.000 0.356 134 F C -1.640 174.148 175.800 -0.020 0.000 1.100 134 F CA -2.689 55.274 58.000 -0.061 0.000 1.220 134 F CB 0.684 39.690 39.000 0.011 0.000 1.506 134 F HN -0.062 nan 8.300 nan 0.000 0.512 135 P HA -0.202 nan 4.420 nan 0.000 0.217 135 P C 0.865 178.064 177.300 -0.168 0.000 1.148 135 P CA 1.561 64.647 63.100 -0.023 0.000 0.834 135 P CB 0.227 31.899 31.700 -0.047 0.000 0.783 136 K N -0.952 119.288 120.400 -0.267 0.000 2.514 136 K HA 0.300 4.614 4.320 -0.010 0.000 0.207 136 K C 0.934 177.606 176.600 0.119 0.000 1.035 136 K CA 0.248 56.329 56.287 -0.344 0.000 1.113 136 K CB 0.320 32.284 32.500 -0.892 0.000 0.846 136 K HN 0.132 nan 8.250 nan 0.000 0.491 137 G N 2.381 111.307 108.800 0.209 0.000 2.682 137 G HA2 -0.309 3.646 3.960 -0.010 0.000 0.256 137 G HA3 -0.309 3.646 3.960 -0.010 0.000 0.256 137 G C -0.350 174.836 174.900 0.477 0.000 1.333 137 G CA -0.089 45.168 45.100 0.263 0.000 0.904 137 G HN 0.355 nan 8.290 nan 0.000 0.569 138 F N -0.706 119.282 119.950 0.063 0.000 2.520 138 F HA 0.812 5.337 4.527 -0.003 0.000 0.322 138 F C 0.397 176.085 175.800 -0.187 0.000 1.103 138 F CA -1.441 56.520 58.000 -0.066 0.000 0.926 138 F CB 1.053 39.784 39.000 -0.447 0.000 1.154 138 F HN 0.768 nan 8.300 nan 0.000 0.453 139 I N -0.366 119.996 120.570 -0.347 0.000 3.062 139 I HA 0.526 4.690 4.170 -0.010 0.000 0.316 139 I C 0.618 176.565 176.117 -0.284 0.000 1.041 139 I CA -0.815 60.200 61.300 -0.476 0.000 1.069 139 I CB 1.651 39.156 38.000 -0.826 0.000 1.300 139 I HN 0.756 nan 8.210 nan 0.000 0.518 140 E N 0.993 120.977 120.200 -0.360 0.000 2.358 140 E HA -0.068 4.276 4.350 -0.010 0.000 0.195 140 E C -0.270 176.018 176.600 -0.520 0.000 1.010 140 E CA 0.397 56.621 56.400 -0.293 0.000 0.856 140 E CB 0.027 29.549 29.700 -0.298 0.000 0.795 140 E HN 0.697 nan 8.360 nan 0.000 0.504 141 N N 0.681 118.931 118.700 -0.751 0.000 2.813 141 N HA 0.141 4.875 4.740 -0.010 0.000 0.282 141 N C -0.656 174.590 175.510 -0.440 0.000 1.748 141 N CA -0.106 52.390 53.050 -0.924 0.000 0.860 141 N CB 0.078 37.586 38.487 -1.631 0.000 1.204 141 N HN -0.070 nan 8.380 nan 0.000 0.490 142 M N 0.467 119.909 119.600 -0.264 0.000 2.644 142 M HA 0.592 5.066 4.480 -0.010 0.000 0.316 142 M C -0.589 175.579 176.300 -0.219 0.000 1.200 142 M CA -1.168 53.977 55.300 -0.259 0.000 0.944 142 M CB 1.710 34.081 32.600 -0.382 0.000 1.691 142 M HN 0.218 nan 8.290 nan 0.000 0.471 143 F N -0.480 119.257 119.950 -0.355 0.000 2.561 143 F HA 0.864 5.383 4.527 -0.013 0.000 0.321 143 F C -1.672 173.890 175.800 -0.397 0.000 1.065 143 F CA -1.195 56.638 58.000 -0.280 0.000 0.934 143 F CB 0.975 39.968 39.000 -0.012 0.000 1.215 143 F HN 0.322 nan 8.300 nan 0.000 0.471 144 F N 1.375 121.448 119.950 0.204 0.000 2.432 144 F HA 0.732 5.259 4.527 -0.001 0.000 0.329 144 F C -0.409 175.524 175.800 0.221 0.000 1.076 144 F CA -1.134 56.955 58.000 0.148 0.000 1.018 144 F CB 2.015 41.171 39.000 0.259 0.000 1.201 144 F HN 0.342 nan 8.300 nan 0.000 0.489 145 V N 1.251 121.390 119.914 0.375 0.000 2.686 145 V HA 0.586 4.700 4.120 -0.010 0.000 0.306 145 V C -0.885 175.449 176.094 0.400 0.000 1.065 145 V CA -0.877 61.655 62.300 0.387 0.000 0.894 145 V CB 1.902 33.885 31.823 0.267 0.000 1.004 145 V HN 0.823 nan 8.190 nan 0.000 0.424 146 S N 2.861 118.758 115.700 0.329 0.000 2.526 146 S HA 0.923 5.387 4.470 -0.010 0.000 0.293 146 S C -0.392 174.325 174.600 0.196 0.000 1.092 146 S CA -0.408 57.938 58.200 0.243 0.000 0.980 146 S CB 2.108 65.348 63.200 0.066 0.000 1.048 146 S HN 1.438 nan 8.310 nan 0.000 0.483 147 A N 1.893 124.786 122.820 0.122 0.000 2.309 147 A HA 0.697 5.011 4.320 -0.010 0.000 0.298 147 A C -0.009 177.459 177.584 -0.194 0.000 1.165 147 A CA -0.674 51.309 52.037 -0.090 0.000 0.821 147 A CB 0.101 18.847 19.000 -0.423 0.000 1.102 147 A HN 0.855 nan 8.150 nan 0.000 0.500 148 N N 2.947 121.526 118.700 -0.202 0.000 2.790 148 N HA 0.274 5.008 4.740 -0.010 0.000 0.256 148 N C -2.227 173.075 175.510 -0.346 0.000 1.409 148 N CA -1.757 51.197 53.050 -0.160 0.000 0.799 148 N CB 1.496 40.037 38.487 0.090 0.000 1.170 148 N HN 0.298 nan 8.380 nan 0.000 0.507 149 P HA 0.026 nan 4.420 nan 0.000 0.241 149 P C 0.802 177.656 177.300 -0.743 0.000 1.191 149 P CA 0.374 62.985 63.100 -0.814 0.000 0.771 149 P CB 0.071 31.182 31.700 -0.981 0.000 0.929 150 W N 0.448 121.661 121.300 -0.146 0.000 2.518 150 W HA 0.101 4.753 4.660 -0.013 0.000 0.273 150 W C 0.410 176.885 176.519 -0.073 0.000 1.247 150 W CA 0.433 57.712 57.345 -0.109 0.000 1.288 150 W CB -0.213 29.188 29.460 -0.099 0.000 1.107 150 W HN -0.250 nan 8.180 nan 0.000 0.586 151 V N 0.476 120.476 119.914 0.143 0.000 2.623 151 V HA 0.192 4.306 4.120 -0.010 0.000 0.304 151 V C -0.024 176.086 176.094 0.026 0.000 1.054 151 V CA -0.783 61.604 62.300 0.145 0.000 0.882 151 V CB 1.767 33.773 31.823 0.305 0.000 1.002 151 V HN -0.247 nan 8.190 nan 0.000 0.424 152 S N 5.482 121.148 115.700 -0.056 0.000 3.363 152 S HA 0.442 4.906 4.470 -0.010 0.000 0.267 152 S C -0.188 174.326 174.600 -0.144 0.000 1.288 152 S CA -0.412 57.680 58.200 -0.180 0.000 0.948 152 S CB -0.728 62.318 63.200 -0.257 0.000 1.397 152 S HN 0.549 nan 8.310 nan 0.000 0.493 153 F N 0.169 120.148 119.950 0.048 0.000 2.382 153 F HA 0.479 5.007 4.527 0.003 0.000 0.331 153 F C 1.505 177.343 175.800 0.064 0.000 1.121 153 F CA -0.971 57.068 58.000 0.064 0.000 1.183 153 F CB -0.133 38.950 39.000 0.138 0.000 1.207 153 F HN 0.266 nan 8.300 nan 0.000 0.555 154 T N -2.604 112.116 114.554 0.276 0.000 3.065 154 T HA 0.199 4.543 4.350 -0.010 0.000 0.252 154 T C 0.474 175.369 174.700 0.326 0.000 1.099 154 T CA 0.408 62.646 62.100 0.231 0.000 1.063 154 T CB -0.180 68.758 68.868 0.116 0.000 0.948 154 T HN 0.611 nan 8.240 nan 0.000 0.506 155 S N -0.104 115.818 115.700 0.369 0.000 2.546 155 S HA 0.700 5.164 4.470 -0.010 0.000 0.274 155 S C -2.243 172.350 174.600 -0.011 0.000 1.121 155 S CA -0.873 57.453 58.200 0.209 0.000 0.887 155 S CB 1.568 64.807 63.200 0.065 0.000 1.094 155 S HN 0.363 nan 8.310 nan 0.000 0.474 156 F N 3.254 123.006 119.950 -0.330 0.000 2.607 156 F HA 0.554 5.085 4.527 0.007 0.000 0.322 156 F C -1.814 173.844 175.800 -0.237 0.000 1.176 156 F CA -0.497 57.176 58.000 -0.545 0.000 0.977 156 F CB 1.395 39.759 39.000 -1.061 0.000 1.242 156 F HN 0.699 nan 8.300 nan 0.000 0.465 157 D N 5.007 125.036 120.400 -0.617 0.000 2.753 157 D HA 0.387 5.022 4.640 -0.010 0.000 0.224 157 D C -1.885 174.195 176.300 -0.367 0.000 1.213 157 D CA -0.682 53.111 54.000 -0.344 0.000 0.833 157 D CB 2.023 42.748 40.800 -0.125 0.000 1.607 157 D HN 0.595 nan 8.370 nan 0.000 0.463 158 L N 1.537 122.685 121.223 -0.125 0.000 2.289 158 L HA 0.461 4.795 4.340 -0.010 0.000 0.285 158 L C -0.664 176.186 176.870 -0.033 0.000 1.049 158 L CA -0.610 54.201 54.840 -0.048 0.000 0.804 158 L CB 1.123 43.246 42.059 0.107 0.000 1.195 158 L HN 0.677 nan 8.230 nan 0.000 0.428 159 N N 4.781 123.451 118.700 -0.050 0.000 2.626 159 N HA 0.157 4.891 4.740 -0.010 0.000 0.249 159 N C -1.214 174.279 175.510 -0.029 0.000 1.021 159 N CA -0.534 52.497 53.050 -0.030 0.000 0.886 159 N CB 1.584 40.043 38.487 -0.047 0.000 1.149 159 N HN 0.352 nan 8.380 nan 0.000 0.517 160 V N 3.273 123.178 119.914 -0.015 0.000 2.529 160 V HA 0.059 4.174 4.120 -0.010 0.000 0.292 160 V C 1.573 177.635 176.094 -0.053 0.000 1.028 160 V CA 0.334 62.594 62.300 -0.066 0.000 1.074 160 V CB 0.791 32.563 31.823 -0.085 0.000 0.958 160 V HN 0.836 nan 8.190 nan 0.000 0.481 161 A N 5.361 128.141 122.820 -0.067 0.000 1.969 161 A HA -0.054 4.260 4.320 -0.010 0.000 0.218 161 A C 0.892 178.454 177.584 -0.036 0.000 1.169 161 A CA 1.112 53.122 52.037 -0.044 0.000 0.635 161 A CB -0.359 18.613 19.000 -0.046 0.000 0.810 161 A HN 0.879 nan 8.150 nan 0.000 0.445 162 N N -0.013 118.650 118.700 -0.063 0.000 2.564 162 N HA 0.445 5.179 4.740 -0.010 0.000 0.248 162 N C 0.267 175.764 175.510 -0.022 0.000 0.986 162 N CA -0.075 52.951 53.050 -0.040 0.000 0.921 162 N CB 1.305 39.755 38.487 -0.063 0.000 1.136 162 N HN 0.467 nan 8.380 nan 0.000 0.509 163 M N -1.808 117.835 119.600 0.071 0.000 2.495 163 M HA 0.303 4.777 4.480 -0.010 0.000 0.237 163 M C -0.748 175.712 176.300 0.267 0.000 1.131 163 M CA 0.122 55.551 55.300 0.215 0.000 1.032 163 M CB 0.116 32.867 32.600 0.252 0.000 1.513 163 M HN 0.064 nan 8.290 nan 0.000 0.488 164 D N 3.731 124.206 120.400 0.126 0.000 2.487 164 D HA 0.016 4.650 4.640 -0.010 0.000 0.243 164 D C 0.368 176.617 176.300 -0.085 0.000 1.154 164 D CA 0.713 54.745 54.000 0.055 0.000 0.876 164 D CB 0.242 41.052 40.800 0.017 0.000 1.161 164 D HN 0.353 nan 8.370 nan 0.000 0.478 165 N N 1.158 119.652 118.700 -0.343 0.000 2.681 165 N HA -0.290 4.444 4.740 -0.010 0.000 0.250 165 N C -0.195 174.716 175.510 -0.999 0.000 1.133 165 N CA 0.430 52.877 53.050 -1.006 0.000 0.732 165 N CB -1.521 36.651 38.487 -0.525 0.000 1.107 165 N HN 0.385 nan 8.380 nan 0.000 0.559 166 F N 1.135 120.756 119.950 -0.548 0.000 2.567 166 F HA 0.291 4.806 4.527 -0.020 0.000 0.352 166 F C 0.277 176.164 175.800 0.145 0.000 1.229 166 F CA -1.004 56.918 58.000 -0.131 0.000 1.228 166 F CB -0.477 38.569 39.000 0.075 0.000 1.568 166 F HN -0.120 nan 8.300 nan 0.000 0.634 167 F N 2.707 122.565 119.950 -0.154 0.000 2.695 167 F HA 0.399 4.916 4.527 -0.016 0.000 0.303 167 F C 1.352 177.055 175.800 -0.162 0.000 1.091 167 F CA -0.526 57.379 58.000 -0.157 0.000 1.300 167 F CB -1.092 37.876 39.000 -0.055 0.000 1.071 167 F HN 0.353 nan 8.300 nan 0.000 0.578 168 A N 2.400 125.174 122.820 -0.077 0.000 2.404 168 A HA 0.455 4.769 4.320 -0.010 0.000 0.273 168 A C -2.237 175.345 177.584 -0.003 0.000 1.144 168 A CA -1.297 50.790 52.037 0.083 0.000 0.806 168 A CB -0.529 18.674 19.000 0.337 0.000 1.080 168 A HN -0.111 nan 8.150 nan 0.000 0.509 169 P HA 0.182 nan 4.420 nan 0.000 0.265 169 P C -0.669 176.758 177.300 0.211 0.000 1.193 169 P CA 0.114 63.236 63.100 0.035 0.000 0.765 169 P CB 0.595 32.257 31.700 -0.062 0.000 0.823 170 V N 4.875 124.845 119.914 0.093 0.000 2.357 170 V HA 0.349 4.463 4.120 -0.010 0.000 0.284 170 V C -0.045 176.072 176.094 0.038 0.000 1.018 170 V CA -0.292 62.158 62.300 0.251 0.000 0.841 170 V CB 0.186 32.191 31.823 0.304 0.000 0.991 170 V HN 0.357 nan 8.190 nan 0.000 0.437 171 F N 2.179 122.294 119.950 0.275 0.000 2.425 171 F HA 0.651 5.177 4.527 -0.001 0.000 0.331 171 F C 0.751 176.662 175.800 0.184 0.000 1.085 171 F CA -0.228 57.902 58.000 0.217 0.000 1.028 171 F CB 2.135 41.283 39.000 0.247 0.000 1.177 171 F HN 0.337 nan 8.300 nan 0.000 0.487 172 T N 4.138 118.892 114.554 0.334 0.000 2.879 172 T HA 0.531 4.875 4.350 -0.010 0.000 0.290 172 T C -0.465 174.398 174.700 0.271 0.000 0.993 172 T CA -0.685 61.483 62.100 0.113 0.000 0.975 172 T CB 1.146 69.768 68.868 -0.409 0.000 0.981 172 T HN 0.359 nan 8.240 nan 0.000 0.439 173 M N 2.081 121.813 119.600 0.220 0.000 2.404 173 M HA 0.667 5.141 4.480 -0.010 0.000 0.338 173 M C 0.755 177.111 176.300 0.093 0.000 1.150 173 M CA -0.617 54.784 55.300 0.168 0.000 1.016 173 M CB 1.789 34.460 32.600 0.118 0.000 1.672 173 M HN 0.739 nan 8.290 nan 0.000 0.448 174 G N 0.825 109.553 108.800 -0.119 0.000 2.887 174 G HA2 0.466 4.420 3.960 -0.010 0.000 0.277 174 G HA3 0.466 4.420 3.960 -0.010 0.000 0.277 174 G C -1.272 173.459 174.900 -0.280 0.000 1.346 174 G CA -0.743 44.192 45.100 -0.274 0.000 1.058 174 G HN 0.644 nan 8.290 nan 0.000 0.535 175 K N 0.649 120.885 120.400 -0.274 0.000 2.349 175 K HA 0.193 4.507 4.320 -0.010 0.000 0.289 175 K C -0.222 176.276 176.600 -0.170 0.000 1.064 175 K CA -0.422 55.677 56.287 -0.312 0.000 0.947 175 K CB 0.142 32.491 32.500 -0.251 0.000 1.007 175 K HN 0.484 nan 8.250 nan 0.000 0.478 176 Y N 3.585 123.777 120.300 -0.180 0.000 2.385 176 Y HA 0.238 4.782 4.550 -0.010 0.000 0.346 176 Y C -0.472 175.427 175.900 -0.002 0.000 1.270 176 Y CA -0.673 57.338 58.100 -0.149 0.000 1.472 176 Y CB 0.013 38.308 38.460 -0.275 0.000 1.354 176 Y HN 0.518 nan 8.280 nan 0.000 0.611 177 Y N -2.748 117.655 120.300 0.171 0.000 2.702 177 Y HA 0.565 5.109 4.550 -0.011 0.000 0.336 177 Y C -1.226 174.712 175.900 0.063 0.000 1.203 177 Y CA -1.631 56.516 58.100 0.079 0.000 1.072 177 Y CB 0.491 38.952 38.460 0.002 0.000 1.327 177 Y HN 0.672 nan 8.280 nan 0.000 0.456 178 T N 2.551 117.210 114.554 0.174 0.000 2.817 178 T HA 0.328 4.673 4.350 -0.010 0.000 0.293 178 T C -0.826 173.974 174.700 0.167 0.000 0.964 178 T CA -0.381 61.764 62.100 0.074 0.000 1.085 178 T CB 0.954 69.869 68.868 0.079 0.000 0.921 178 T HN 0.624 nan 8.240 nan 0.000 0.502 179 Q N 2.214 122.051 119.800 0.060 0.000 2.347 179 Q HA 0.492 4.827 4.340 -0.010 0.000 0.265 179 Q C 0.975 176.998 176.000 0.038 0.000 1.024 179 Q CA -0.062 55.798 55.803 0.096 0.000 0.731 179 Q CB 0.548 29.350 28.738 0.106 0.000 1.245 179 Q HN 0.913 nan 8.270 nan 0.000 0.472 180 G N 3.828 112.654 108.800 0.042 0.000 2.699 180 G HA2 -0.412 3.542 3.960 -0.010 0.000 0.347 180 G HA3 -0.412 3.542 3.960 -0.010 0.000 0.347 180 G C 0.497 175.404 174.900 0.012 0.000 1.225 180 G CA 0.826 45.941 45.100 0.026 0.000 0.973 180 G HN 0.780 nan 8.290 nan 0.000 0.551 181 D N 1.537 121.940 120.400 0.005 0.000 2.349 181 D HA 0.105 4.739 4.640 -0.010 0.000 0.215 181 D C 1.086 177.375 176.300 -0.018 0.000 1.016 181 D CA 0.561 54.558 54.000 -0.004 0.000 0.870 181 D CB 0.259 41.059 40.800 -0.001 0.000 0.917 181 D HN 0.314 nan 8.370 nan 0.000 0.524 182 K N 0.467 120.851 120.400 -0.027 0.000 2.098 182 K HA 0.396 4.710 4.320 -0.010 0.000 0.258 182 K C -0.510 176.032 176.600 -0.097 0.000 0.973 182 K CA -0.502 55.753 56.287 -0.053 0.000 0.898 182 K CB 2.713 35.182 32.500 -0.052 0.000 1.057 182 K HN -0.278 nan 8.250 nan 0.000 0.447 183 V N 4.694 124.534 119.914 -0.123 0.000 2.370 183 V HA 0.317 4.432 4.120 -0.010 0.000 0.283 183 V C -0.395 175.542 176.094 -0.261 0.000 1.023 183 V CA -0.704 61.476 62.300 -0.200 0.000 0.857 183 V CB 0.690 32.383 31.823 -0.217 0.000 0.985 183 V HN 0.543 nan 8.190 nan 0.000 0.443 184 L N 5.326 126.259 121.223 -0.483 0.000 2.334 184 L HA 0.705 5.039 4.340 -0.010 0.000 0.272 184 L C -0.288 176.293 176.870 -0.481 0.000 1.020 184 L CA -0.484 54.044 54.840 -0.520 0.000 0.812 184 L CB 1.897 43.532 42.059 -0.707 0.000 1.264 184 L HN 0.561 nan 8.230 nan 0.000 0.439 185 M N 3.399 122.875 119.600 -0.207 0.000 2.267 185 M HA 0.457 4.931 4.480 -0.010 0.000 0.289 185 M C -2.702 173.553 176.300 -0.075 0.000 1.043 185 M CA -1.628 53.615 55.300 -0.094 0.000 0.928 185 M CB 2.925 35.485 32.600 -0.066 0.000 1.613 185 M HN 0.148 nan 8.290 nan 0.000 0.450 186 P HA 0.187 nan 4.420 nan 0.000 0.267 186 P C -1.567 175.666 177.300 -0.110 0.000 1.209 186 P CA -0.003 62.911 63.100 -0.309 0.000 0.763 186 P CB 0.381 31.371 31.700 -1.183 0.000 0.816 187 L N 3.115 124.423 121.223 0.140 0.000 2.438 187 L HA 0.811 5.145 4.340 -0.010 0.000 0.270 187 L C -1.245 175.855 176.870 0.383 0.000 0.972 187 L CA -0.521 54.488 54.840 0.281 0.000 0.831 187 L CB 1.694 43.908 42.059 0.257 0.000 1.273 187 L HN 0.374 nan 8.230 nan 0.000 0.405 188 A N 4.661 127.737 122.820 0.427 0.000 2.413 188 A HA 0.865 5.179 4.320 -0.010 0.000 0.307 188 A C -1.514 176.186 177.584 0.194 0.000 1.087 188 A CA -0.533 51.693 52.037 0.314 0.000 0.750 188 A CB 1.637 20.828 19.000 0.319 0.000 1.296 188 A HN 0.754 nan 8.150 nan 0.000 0.423 189 I N 0.401 120.997 120.570 0.044 0.000 2.512 189 I HA 0.352 4.516 4.170 -0.010 0.000 0.287 189 I C -0.645 175.382 176.117 -0.149 0.000 1.069 189 I CA -0.133 61.040 61.300 -0.211 0.000 1.056 189 I CB 1.949 39.710 38.000 -0.399 0.000 1.229 189 I HN 0.675 nan 8.210 nan 0.000 0.429 190 Q N 7.131 126.841 119.800 -0.150 0.000 2.290 190 Q HA 0.676 5.010 4.340 -0.010 0.000 0.259 190 Q C -1.434 174.428 176.000 -0.230 0.000 0.941 190 Q CA -0.519 55.202 55.803 -0.137 0.000 0.912 190 Q CB 1.695 30.442 28.738 0.015 0.000 1.244 190 Q HN 0.682 nan 8.270 nan 0.000 0.441 191 V N 0.616 120.300 119.914 -0.383 0.000 3.141 191 V HA 0.538 4.652 4.120 -0.010 0.000 0.312 191 V C -0.688 175.210 176.094 -0.327 0.000 1.157 191 V CA -1.079 61.022 62.300 -0.332 0.000 1.041 191 V CB 1.938 33.559 31.823 -0.337 0.000 1.071 191 V HN 0.830 nan 8.190 nan 0.000 0.441 192 H N 0.852 119.815 119.070 -0.177 0.000 2.473 192 H HA 0.415 4.973 4.556 0.004 0.000 0.327 192 H C 0.368 175.699 175.328 0.005 0.000 1.105 192 H CA 0.050 56.097 56.048 -0.002 0.000 1.280 192 H CB 1.526 31.439 29.762 0.252 0.000 1.450 192 H HN 0.941 nan 8.280 nan 0.000 0.492 193 H N 3.903 122.947 119.070 -0.044 0.000 2.495 193 H HA 0.005 4.552 4.556 -0.015 0.000 0.287 193 H C 1.686 176.996 175.328 -0.030 0.000 1.033 193 H CA 1.286 57.258 56.048 -0.126 0.000 1.307 193 H CB -0.021 29.350 29.762 -0.652 0.000 1.401 193 H HN 0.768 nan 8.280 nan 0.000 0.555 194 A N 0.322 123.457 122.820 0.525 0.000 1.978 194 A HA -0.133 4.182 4.320 -0.010 0.000 0.220 194 A C 2.370 180.134 177.584 0.301 0.000 1.170 194 A CA 2.364 54.663 52.037 0.436 0.000 0.636 194 A CB -0.537 18.616 19.000 0.254 0.000 0.810 194 A HN 0.353 nan 8.150 nan 0.000 0.448 195 V N -6.338 113.616 119.914 0.066 0.000 3.604 195 V HA 0.332 4.446 4.120 -0.010 0.000 0.277 195 V C 0.329 176.367 176.094 -0.094 0.000 1.399 195 V CA -0.271 61.987 62.300 -0.071 0.000 1.034 195 V CB -0.728 30.865 31.823 -0.383 0.000 0.824 195 V HN 0.374 nan 8.190 nan 0.000 0.439 196 C N 1.521 120.838 119.300 0.028 0.000 2.535 196 C HA 0.748 5.203 4.460 -0.010 0.000 0.319 196 C C -0.746 174.423 174.990 0.300 0.000 1.171 196 C CA -0.573 58.485 59.018 0.066 0.000 1.394 196 C CB 1.394 29.130 27.740 -0.006 0.000 1.990 196 C HN 0.494 nan 8.230 nan 0.000 0.466 197 D N 0.859 121.576 120.400 0.528 0.000 2.440 197 D HA 0.389 5.024 4.640 -0.010 0.000 0.258 197 D C 1.223 177.636 176.300 0.188 0.000 1.092 197 D CA -0.210 53.983 54.000 0.322 0.000 1.016 197 D CB 0.940 41.931 40.800 0.319 0.000 1.141 197 D HN 0.684 nan 8.370 nan 0.000 0.552 198 G N 0.018 108.832 108.800 0.023 0.000 2.469 198 G HA2 -0.307 3.647 3.960 -0.010 0.000 0.219 198 G HA3 -0.307 3.647 3.960 -0.010 0.000 0.219 198 G C 1.383 176.296 174.900 0.022 0.000 1.150 198 G CA 0.548 45.648 45.100 0.000 0.000 0.763 198 G HN 0.462 nan 8.290 nan 0.000 0.561 199 F N 1.472 121.331 119.950 -0.153 0.000 2.069 199 F HA -0.174 4.346 4.527 -0.011 0.000 0.298 199 F C 2.700 178.348 175.800 -0.252 0.000 1.113 199 F CA 2.410 60.267 58.000 -0.238 0.000 1.214 199 F CB -0.403 38.379 39.000 -0.364 0.000 0.978 199 F HN 0.326 nan 8.300 nan 0.000 0.474 200 H N -0.595 118.344 119.070 -0.218 0.000 2.265 200 H HA -0.203 4.346 4.556 -0.011 0.000 0.295 200 H C 2.317 177.509 175.328 -0.227 0.000 1.084 200 H CA 2.280 58.121 56.048 -0.345 0.000 1.261 200 H CB -0.881 28.765 29.762 -0.192 0.000 1.360 200 H HN 0.206 nan 8.280 nan 0.000 0.487 201 V N 0.387 120.344 119.914 0.071 0.000 2.261 201 V HA -0.237 3.877 4.120 -0.010 0.000 0.246 201 V C 2.721 178.783 176.094 -0.053 0.000 1.047 201 V CA 2.014 64.361 62.300 0.078 0.000 1.015 201 V CB -1.185 30.708 31.823 0.116 0.000 0.642 201 V HN 0.715 nan 8.190 nan 0.000 0.446 202 G N -0.032 108.706 108.800 -0.104 0.000 2.440 202 G HA2 -0.343 3.612 3.960 -0.010 0.000 0.218 202 G HA3 -0.343 3.612 3.960 -0.010 0.000 0.218 202 G C 1.689 176.464 174.900 -0.210 0.000 1.154 202 G CA 1.115 46.141 45.100 -0.124 0.000 0.767 202 G HN 0.513 nan 8.290 nan 0.000 0.552 203 R N -0.553 119.705 120.500 -0.403 0.000 2.096 203 R HA 0.014 4.349 4.340 -0.010 0.000 0.235 203 R C 2.380 178.499 176.300 -0.301 0.000 1.127 203 R CA 1.554 57.397 56.100 -0.428 0.000 0.968 203 R CB -0.335 29.511 30.300 -0.757 0.000 0.861 203 R HN 0.339 nan 8.270 nan 0.000 0.440 204 M N 0.701 120.134 119.600 -0.278 0.000 2.132 204 M HA -0.110 4.364 4.480 -0.010 0.000 0.263 204 M C 1.895 178.066 176.300 -0.214 0.000 1.065 204 M CA 1.617 56.773 55.300 -0.240 0.000 1.122 204 M CB -0.251 32.270 32.600 -0.132 0.000 1.365 204 M HN 0.334 nan 8.290 nan 0.000 0.411 205 L N 0.326 121.467 121.223 -0.138 0.000 2.156 205 L HA -0.218 4.116 4.340 -0.010 0.000 0.208 205 L C 2.058 178.865 176.870 -0.107 0.000 1.095 205 L CA 0.779 55.565 54.840 -0.089 0.000 0.770 205 L CB -0.851 41.195 42.059 -0.023 0.000 0.914 205 L HN 0.321 nan 8.230 nan 0.000 0.439 206 N N 0.237 118.870 118.700 -0.110 0.000 2.142 206 N HA -0.164 4.570 4.740 -0.010 0.000 0.186 206 N C 1.702 177.143 175.510 -0.114 0.000 1.023 206 N CA 1.157 54.157 53.050 -0.083 0.000 0.852 206 N CB -0.133 38.317 38.487 -0.062 0.000 0.998 206 N HN 0.406 nan 8.380 nan 0.000 0.424 207 E N 0.467 120.557 120.200 -0.184 0.000 2.110 207 E HA -0.140 4.204 4.350 -0.010 0.000 0.193 207 E C 1.841 178.141 176.600 -0.500 0.000 0.988 207 E CA 0.462 56.688 56.400 -0.291 0.000 0.804 207 E CB -0.113 29.392 29.700 -0.325 0.000 0.745 207 E HN 0.145 nan 8.360 nan 0.000 0.458 208 L N 1.307 122.261 121.223 -0.449 0.000 2.083 208 L HA -0.225 4.109 4.340 -0.010 0.000 0.209 208 L C 2.350 179.088 176.870 -0.219 0.000 1.083 208 L CA 1.865 56.438 54.840 -0.445 0.000 0.752 208 L CB -0.509 41.355 42.059 -0.326 0.000 0.899 208 L HN -0.005 nan 8.230 nan 0.000 0.433 209 Q N -0.351 119.378 119.800 -0.118 0.000 2.050 209 Q HA -0.237 4.097 4.340 -0.010 0.000 0.202 209 Q C 2.262 178.275 176.000 0.022 0.000 0.980 209 Q CA 2.091 57.876 55.803 -0.031 0.000 0.840 209 Q CB -0.306 28.424 28.738 -0.012 0.000 0.898 209 Q HN 0.690 nan 8.270 nan 0.000 0.424 210 Q N -1.048 118.770 119.800 0.031 0.000 2.014 210 Q HA -0.217 4.117 4.340 -0.010 0.000 0.207 210 Q C 2.048 178.171 176.000 0.206 0.000 0.993 210 Q CA 2.016 57.886 55.803 0.112 0.000 0.850 210 Q CB -0.418 28.403 28.738 0.139 0.000 0.916 210 Q HN 0.588 nan 8.270 nan 0.000 0.417 211 Y N -0.730 119.552 120.300 -0.031 0.000 2.241 211 Y HA -0.340 4.205 4.550 -0.008 0.000 0.286 211 Y C 2.650 178.548 175.900 -0.003 0.000 1.166 211 Y CA 0.309 58.386 58.100 -0.038 0.000 1.203 211 Y CB -0.067 38.298 38.460 -0.158 0.000 0.977 211 Y HN 0.311 nan 8.280 nan 0.000 0.529 212 C N -0.230 119.155 119.300 0.141 0.000 2.466 212 C HA -0.139 4.315 4.460 -0.010 0.000 0.278 212 C C 2.171 177.325 174.990 0.274 0.000 1.288 212 C CA 0.972 60.056 59.018 0.110 0.000 1.722 212 C CB -0.718 27.008 27.740 -0.024 0.000 2.017 212 C HN 0.539 nan 8.230 nan 0.000 0.488 213 D N 0.335 120.848 120.400 0.189 0.000 2.224 213 D HA -0.061 4.573 4.640 -0.010 0.000 0.205 213 D C 1.758 178.155 176.300 0.161 0.000 0.965 213 D CA 0.957 55.056 54.000 0.164 0.000 0.852 213 D CB -0.370 40.495 40.800 0.109 0.000 0.947 213 D HN 0.599 nan 8.370 nan 0.000 0.494 214 E N -0.847 119.457 120.200 0.173 0.000 2.444 214 E HA 0.027 4.372 4.350 -0.010 0.000 0.191 214 E C -0.154 176.553 176.600 0.178 0.000 1.041 214 E CA -0.493 55.988 56.400 0.136 0.000 0.883 214 E CB 0.375 30.138 29.700 0.104 0.000 1.024 214 E HN 0.181 nan 8.360 nan 0.000 0.470 215 W N 1.862 123.182 121.300 0.035 0.000 2.376 215 W HA 0.104 4.760 4.660 -0.007 0.000 0.322 215 W C 0.552 177.062 176.519 -0.014 0.000 1.160 215 W CA -0.334 57.011 57.345 0.001 0.000 1.218 215 W CB 0.848 30.335 29.460 0.045 0.000 1.205 215 W HN -0.079 nan 8.180 nan 0.000 0.559 216 Q N 4.246 123.608 119.800 -0.729 0.000 2.179 216 Q HA 0.218 4.552 4.340 -0.010 0.000 0.213 216 Q C 1.288 176.732 176.000 -0.927 0.000 0.833 216 Q CA 0.348 55.770 55.803 -0.634 0.000 0.990 216 Q CB 0.905 29.451 28.738 -0.318 0.000 1.132 216 Q HN 1.018 nan 8.270 nan 0.000 0.493 217 G N 0.891 108.498 108.800 -1.988 0.000 2.175 217 G HA2 -0.293 3.662 3.960 -0.010 0.000 0.265 217 G HA3 -0.293 3.662 3.960 -0.010 0.000 0.265 217 G C 0.414 175.023 174.900 -0.486 0.000 0.979 217 G CA 0.269 44.521 45.100 -1.414 0.000 0.663 217 G HN 0.601 nan 8.290 nan 0.000 0.533 218 G N 0.000 108.559 108.800 -0.401 0.000 5.446 218 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 218 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 218 G CA 0.000 45.064 45.100 -0.061 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925