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 3d9z_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.323 175.328 -0.008 0.000 0.993 4 H CA 0.000 56.029 56.048 -0.031 0.000 1.023 4 H CB 0.000 29.682 29.762 -0.134 0.000 1.292 5 W N 2.506 123.603 121.300 -0.339 0.000 2.150 5 W HA 0.559 5.243 4.660 0.041 0.000 0.341 5 W C -0.559 175.781 176.519 -0.298 0.000 1.276 5 W CA 0.370 57.533 57.345 -0.304 0.000 1.238 5 W CB 0.191 29.288 29.460 -0.604 0.000 1.128 5 W HN 0.734 nan 8.180 nan 0.000 0.581 6 G N 1.166 110.061 108.800 0.159 0.000 2.588 6 G HA2 0.381 4.342 3.960 0.003 0.000 0.281 6 G HA3 0.381 4.342 3.960 0.003 0.000 0.281 6 G C -1.832 173.003 174.900 -0.108 0.000 1.223 6 G CA -0.723 44.276 45.100 -0.168 0.000 0.871 6 G HN 0.485 nan 8.290 nan 0.000 0.492 7 Y N 0.588 120.839 120.300 -0.083 0.000 2.675 7 Y HA 0.456 5.000 4.550 -0.009 0.000 0.248 7 Y C 1.485 177.297 175.900 -0.146 0.000 1.161 7 Y CA -0.067 57.985 58.100 -0.079 0.000 1.203 7 Y CB 1.182 39.589 38.460 -0.088 0.000 1.262 7 Y HN 0.680 nan 8.280 nan 0.000 0.544 8 G N 0.566 109.338 108.800 -0.047 0.000 2.543 8 G HA2 0.178 4.139 3.960 0.003 0.000 0.290 8 G HA3 0.178 4.139 3.960 0.003 0.000 0.290 8 G C 0.686 175.546 174.900 -0.067 0.000 1.310 8 G CA -0.604 44.471 45.100 -0.041 0.000 1.025 8 G HN 0.286 nan 8.290 nan 0.000 0.502 9 K N -1.004 119.319 120.400 -0.128 0.000 2.211 9 K HA -0.047 4.274 4.320 0.003 0.000 0.203 9 K C 1.398 177.803 176.600 -0.326 0.000 1.050 9 K CA 1.065 57.208 56.287 -0.240 0.000 0.945 9 K CB -0.042 32.246 32.500 -0.353 0.000 0.732 9 K HN 0.472 nan 8.250 nan 0.000 0.451 10 H N 1.001 120.023 119.070 -0.079 0.000 2.563 10 H HA 0.082 4.639 4.556 0.000 0.000 0.264 10 H C 0.590 175.603 175.328 -0.526 0.000 0.957 10 H CA 0.804 56.704 56.048 -0.246 0.000 1.173 10 H CB 0.358 30.029 29.762 -0.150 0.000 1.420 10 H HN 0.457 nan 8.280 nan 0.000 0.551 11 N N -0.087 118.512 118.700 -0.167 0.000 2.307 11 N HA 0.080 4.822 4.740 0.003 0.000 0.248 11 N C 0.695 176.300 175.510 0.158 0.000 1.322 11 N CA -0.028 52.988 53.050 -0.056 0.000 0.861 11 N CB -0.017 38.478 38.487 0.012 0.000 1.303 11 N HN 0.032 nan 8.380 nan 0.000 0.498 12 G N 1.105 109.956 108.800 0.084 0.000 2.535 12 G HA2 0.355 4.316 3.960 0.003 0.000 0.282 12 G HA3 0.355 4.316 3.960 0.003 0.000 0.282 12 G C -1.566 173.008 174.900 -0.543 0.000 1.350 12 G CA -1.280 43.766 45.100 -0.090 0.000 1.039 12 G HN -0.089 nan 8.290 nan 0.000 0.509 13 P HA -0.121 nan 4.420 nan 0.000 0.217 13 P C 1.569 178.359 177.300 -0.850 0.000 1.148 13 P CA 1.543 63.536 63.100 -1.845 0.000 0.828 13 P CB 0.133 31.103 31.700 -1.217 0.000 0.783 14 E N -1.995 117.939 120.200 -0.442 0.000 2.511 14 E HA -0.146 4.205 4.350 0.003 0.000 0.196 14 E C 1.123 177.645 176.600 -0.131 0.000 1.066 14 E CA 0.708 56.953 56.400 -0.260 0.000 0.871 14 E CB -0.743 28.803 29.700 -0.258 0.000 0.863 14 E HN 0.475 nan 8.360 nan 0.000 0.520 15 H N -0.961 118.087 119.070 -0.038 0.000 2.595 15 H HA 0.033 4.592 4.556 0.004 0.000 0.265 15 H C 0.949 176.375 175.328 0.164 0.000 0.953 15 H CA 0.145 56.241 56.048 0.080 0.000 1.197 15 H CB 0.104 29.917 29.762 0.084 0.000 1.438 15 H HN 0.263 nan 8.280 nan 0.000 0.531 16 W N 1.820 123.203 121.300 0.138 0.000 2.350 16 W HA -0.149 4.514 4.660 0.005 0.000 0.289 16 W C 2.416 179.006 176.519 0.119 0.000 1.215 16 W CA 1.421 58.836 57.345 0.117 0.000 1.236 16 W CB -1.201 28.257 29.460 -0.003 0.000 1.130 16 W HN 0.577 nan 8.180 nan 0.000 0.541 17 H N -1.007 118.231 119.070 0.279 0.000 2.489 17 H HA -0.012 4.546 4.556 0.003 0.000 0.293 17 H C 1.782 177.176 175.328 0.110 0.000 1.066 17 H CA 1.754 57.904 56.048 0.170 0.000 1.305 17 H CB -0.613 29.200 29.762 0.085 0.000 1.386 17 H HN 0.031 nan 8.280 nan 0.000 0.551 18 K N 0.145 120.202 120.400 -0.571 0.000 2.148 18 K HA -0.087 4.235 4.320 0.003 0.000 0.204 18 K C 1.058 177.538 176.600 -0.200 0.000 1.050 18 K CA 1.414 57.484 56.287 -0.362 0.000 0.942 18 K CB 0.222 32.532 32.500 -0.317 0.000 0.724 18 K HN 0.489 nan 8.250 nan 0.000 0.446 19 D N -0.762 119.509 120.400 -0.215 0.000 2.355 19 D HA 0.032 4.674 4.640 0.003 0.000 0.206 19 D C -0.289 175.510 176.300 -0.834 0.000 1.010 19 D CA 0.633 54.327 54.000 -0.510 0.000 0.875 19 D CB 0.501 40.891 40.800 -0.683 0.000 0.966 19 D HN 0.055 nan 8.370 nan 0.000 0.512 20 F N 1.140 121.073 119.950 -0.029 0.000 2.564 20 F HA 0.271 4.799 4.527 0.001 0.000 0.361 20 F C -1.780 174.037 175.800 0.028 0.000 1.161 20 F CA -1.895 56.086 58.000 -0.031 0.000 1.198 20 F CB 1.784 40.721 39.000 -0.106 0.000 1.424 20 F HN -0.230 nan 8.300 nan 0.000 0.517 21 P HA -0.142 nan 4.420 nan 0.000 0.225 21 P C 1.869 179.246 177.300 0.129 0.000 1.148 21 P CA 1.113 64.288 63.100 0.126 0.000 0.779 21 P CB 0.607 32.348 31.700 0.068 0.000 0.780 22 I N -0.419 120.227 120.570 0.126 0.000 2.850 22 I HA -0.205 3.967 4.170 0.003 0.000 0.266 22 I C 1.978 178.161 176.117 0.111 0.000 1.257 22 I CA 0.590 61.950 61.300 0.101 0.000 1.465 22 I CB -0.219 37.832 38.000 0.085 0.000 1.091 22 I HN -0.110 nan 8.210 nan 0.000 0.467 23 A N 0.601 123.515 122.820 0.156 0.000 2.042 23 A HA -0.230 4.092 4.320 0.003 0.000 0.222 23 A C 1.966 179.612 177.584 0.103 0.000 1.167 23 A CA 1.545 53.679 52.037 0.161 0.000 0.649 23 A CB -0.345 18.809 19.000 0.257 0.000 0.809 23 A HN 0.467 nan 8.150 nan 0.000 0.457 24 K N -0.039 120.411 120.400 0.085 0.000 2.493 24 K HA 0.213 4.534 4.320 0.003 0.000 0.207 24 K C 0.886 177.508 176.600 0.037 0.000 1.033 24 K CA 0.205 56.513 56.287 0.035 0.000 1.161 24 K CB 0.387 32.891 32.500 0.007 0.000 0.873 24 K HN 0.390 nan 8.250 nan 0.000 0.491 25 G N 1.113 109.945 108.800 0.053 0.000 2.611 25 G HA2 -0.029 3.933 3.960 0.003 0.000 0.273 25 G HA3 -0.029 3.933 3.960 0.003 0.000 0.273 25 G C 0.539 175.467 174.900 0.047 0.000 1.305 25 G CA -0.353 44.778 45.100 0.051 0.000 1.010 25 G HN 0.121 nan 8.290 nan 0.000 0.509 26 E N -0.687 119.543 120.200 0.050 0.000 2.474 26 E HA -0.005 4.346 4.350 0.003 0.000 0.194 26 E C 1.159 177.803 176.600 0.074 0.000 1.041 26 E CA 0.226 56.657 56.400 0.052 0.000 0.874 26 E CB 0.386 30.113 29.700 0.046 0.000 0.914 26 E HN 0.628 nan 8.360 nan 0.000 0.498 27 R N 0.564 121.120 120.500 0.092 0.000 2.718 27 R HA 0.212 4.554 4.340 0.003 0.000 0.307 27 R C -0.225 176.173 176.300 0.162 0.000 1.244 27 R CA -0.397 55.784 56.100 0.136 0.000 1.348 27 R CB 0.305 30.688 30.300 0.139 0.000 1.304 27 R HN -0.224 nan 8.270 nan 0.000 0.663 28 Q N 0.870 120.748 119.800 0.131 0.000 2.306 28 Q HA 0.372 4.714 4.340 0.003 0.000 0.241 28 Q C -0.453 175.635 176.000 0.145 0.000 0.948 28 Q CA -0.053 55.827 55.803 0.129 0.000 0.886 28 Q CB 2.034 30.822 28.738 0.083 0.000 1.227 28 Q HN 0.357 nan 8.270 nan 0.000 0.457 29 S N 1.849 117.627 115.700 0.130 0.000 2.599 29 S HA 0.664 5.135 4.470 0.003 0.000 0.294 29 S C -2.344 172.216 174.600 -0.066 0.000 1.094 29 S CA -1.133 57.082 58.200 0.025 0.000 0.931 29 S CB 2.070 65.258 63.200 -0.020 0.000 1.093 29 S HN 0.447 nan 8.310 nan 0.000 0.488 30 P HA 0.514 nan 4.420 nan 0.000 0.293 30 P C -0.979 176.145 177.300 -0.294 0.000 1.304 30 P CA -0.443 62.323 63.100 -0.557 0.000 0.767 30 P CB 0.542 31.761 31.700 -0.802 0.000 1.247 31 V N -4.359 115.383 119.914 -0.286 0.000 3.130 31 V HA 0.559 4.681 4.120 0.003 0.000 0.310 31 V C -0.857 175.158 176.094 -0.131 0.000 1.158 31 V CA -1.107 61.069 62.300 -0.206 0.000 1.029 31 V CB 1.491 33.100 31.823 -0.356 0.000 1.057 31 V HN 0.429 nan 8.190 nan 0.000 0.436 32 D N 0.979 121.299 120.400 -0.132 0.000 2.308 32 D HA 0.441 5.083 4.640 0.003 0.000 0.251 32 D C -0.370 175.823 176.300 -0.179 0.000 1.127 32 D CA -0.109 53.821 54.000 -0.115 0.000 0.876 32 D CB 0.960 41.700 40.800 -0.099 0.000 1.176 32 D HN 0.645 nan 8.370 nan 0.000 0.446 33 I N 3.363 123.801 120.570 -0.220 0.000 2.291 33 I HA 0.118 4.289 4.170 0.003 0.000 0.292 33 I C -0.034 175.885 176.117 -0.330 0.000 1.064 33 I CA -0.489 60.582 61.300 -0.381 0.000 1.269 33 I CB 0.926 38.520 38.000 -0.677 0.000 1.418 33 I HN 0.361 nan 8.210 nan 0.000 0.485 34 D N 5.095 125.352 120.400 -0.239 0.000 2.393 34 D HA 0.044 4.686 4.640 0.003 0.000 0.232 34 D C 1.399 177.608 176.300 -0.151 0.000 1.192 34 D CA -0.276 53.640 54.000 -0.140 0.000 0.882 34 D CB 1.133 41.894 40.800 -0.065 0.000 1.038 34 D HN 0.636 nan 8.370 nan 0.000 0.499 35 T N 0.839 115.279 114.554 -0.191 0.000 3.007 35 T HA -0.138 4.213 4.350 0.003 0.000 0.270 35 T C 1.254 175.840 174.700 -0.190 0.000 1.107 35 T CA 1.082 63.079 62.100 -0.172 0.000 1.118 35 T CB -0.360 68.421 68.868 -0.145 0.000 0.889 35 T HN 0.472 nan 8.240 nan 0.000 0.506 36 H N 0.988 120.072 119.070 0.022 0.000 2.544 36 H HA 0.183 4.741 4.556 0.003 0.000 0.269 36 H C 2.451 177.786 175.328 0.011 0.000 0.970 36 H CA 1.331 57.392 56.048 0.022 0.000 1.219 36 H CB 0.292 30.060 29.762 0.011 0.000 1.421 36 H HN 0.589 nan 8.280 nan 0.000 0.555 37 T N -2.179 112.424 114.554 0.082 0.000 3.054 37 T HA 0.408 4.759 4.350 0.003 0.000 0.255 37 T C 1.024 175.740 174.700 0.026 0.000 1.035 37 T CA -0.071 62.057 62.100 0.047 0.000 0.941 37 T CB -0.064 68.820 68.868 0.027 0.000 1.026 37 T HN 0.281 nan 8.240 nan 0.000 0.533 38 A N 1.786 124.617 122.820 0.018 0.000 2.511 38 A HA 0.528 4.850 4.320 0.003 0.000 0.242 38 A C 0.299 177.919 177.584 0.060 0.000 1.069 38 A CA -0.292 51.775 52.037 0.049 0.000 0.763 38 A CB 0.118 19.187 19.000 0.115 0.000 1.001 38 A HN 0.288 nan 8.150 nan 0.000 0.498 39 K N 2.208 122.643 120.400 0.059 0.000 2.253 39 K HA 0.277 4.598 4.320 0.003 0.000 0.277 39 K C -0.920 175.701 176.600 0.036 0.000 1.053 39 K CA -0.621 55.694 56.287 0.046 0.000 0.892 39 K CB 0.001 32.518 32.500 0.028 0.000 1.102 39 K HN 0.547 nan 8.250 nan 0.000 0.469 40 Y N 3.105 123.346 120.300 -0.098 0.000 2.620 40 Y HA 0.124 4.675 4.550 0.002 0.000 0.330 40 Y C -0.337 175.509 175.900 -0.091 0.000 1.186 40 Y CA 0.233 58.244 58.100 -0.148 0.000 1.467 40 Y CB 0.493 38.862 38.460 -0.151 0.000 1.262 40 Y HN 0.591 nan 8.280 nan 0.000 0.550 41 D N 8.614 128.571 120.400 -0.739 0.000 2.446 41 D HA 0.318 4.960 4.640 0.003 0.000 0.251 41 D C -2.324 173.510 176.300 -0.778 0.000 1.137 41 D CA -2.497 51.152 54.000 -0.585 0.000 0.890 41 D CB 1.700 42.347 40.800 -0.255 0.000 1.071 41 D HN 0.306 nan 8.370 nan 0.000 0.528 42 P HA -0.074 nan 4.420 nan 0.000 0.228 42 P C 1.152 178.323 177.300 -0.216 0.000 1.151 42 P CA 0.635 63.444 63.100 -0.485 0.000 0.770 42 P CB 0.141 31.714 31.700 -0.212 0.000 0.786 43 S N -1.594 113.990 115.700 -0.192 0.000 2.555 43 S HA -0.000 4.471 4.470 0.003 0.000 0.230 43 S C 0.776 175.333 174.600 -0.071 0.000 0.978 43 S CA 0.090 58.231 58.200 -0.098 0.000 0.934 43 S CB -1.087 62.068 63.200 -0.074 0.000 0.766 43 S HN 0.061 nan 8.310 nan 0.000 0.533 44 L N 2.462 123.624 121.223 -0.102 0.000 2.380 44 L HA 0.289 4.631 4.340 0.003 0.000 0.273 44 L C 0.492 177.377 176.870 0.025 0.000 1.138 44 L CA -0.446 54.383 54.840 -0.018 0.000 0.832 44 L CB 0.618 42.656 42.059 -0.035 0.000 1.124 44 L HN 0.131 nan 8.230 nan 0.000 0.454 45 K N 3.343 123.782 120.400 0.065 0.000 2.126 45 K HA 0.396 4.718 4.320 0.003 0.000 0.257 45 K C -2.307 174.368 176.600 0.124 0.000 1.007 45 K CA -1.807 54.515 56.287 0.059 0.000 0.928 45 K CB 0.261 32.776 32.500 0.025 0.000 1.013 45 K HN 0.231 nan 8.250 nan 0.000 0.473 46 P HA 0.064 nan 4.420 nan 0.000 0.267 46 P C -0.042 177.287 177.300 0.050 0.000 1.200 46 P CA -0.040 63.124 63.100 0.107 0.000 0.772 46 P CB 0.377 32.101 31.700 0.039 0.000 0.855 47 L N 1.303 122.541 121.223 0.026 0.000 2.456 47 L HA 0.130 4.471 4.340 0.003 0.000 0.272 47 L C 0.936 177.727 176.870 -0.132 0.000 1.189 47 L CA 0.497 55.253 54.840 -0.140 0.000 0.846 47 L CB 0.340 42.268 42.059 -0.218 0.000 1.111 47 L HN 0.376 nan 8.230 nan 0.000 0.475 48 S N 2.559 118.156 115.700 -0.171 0.000 2.594 48 S HA 0.461 4.933 4.470 0.003 0.000 0.322 48 S C -0.660 173.798 174.600 -0.236 0.000 1.085 48 S CA -0.668 57.434 58.200 -0.163 0.000 1.116 48 S CB 0.751 63.878 63.200 -0.122 0.000 0.979 48 S HN 0.279 nan 8.310 nan 0.000 0.465 49 V N 4.784 124.525 119.914 -0.289 0.000 2.333 49 V HA 0.475 4.597 4.120 0.003 0.000 0.274 49 V C 0.338 176.183 176.094 -0.415 0.000 1.028 49 V CA -0.525 61.483 62.300 -0.486 0.000 0.851 49 V CB 1.269 32.730 31.823 -0.603 0.000 1.000 49 V HN 0.791 nan 8.190 nan 0.000 0.456 50 S N 4.347 119.843 115.700 -0.340 0.000 2.426 50 S HA 0.484 4.956 4.470 0.003 0.000 0.236 50 S C -0.313 174.313 174.600 0.043 0.000 1.368 50 S CA -0.356 57.764 58.200 -0.133 0.000 1.154 50 S CB -0.006 63.156 63.200 -0.064 0.000 1.037 50 S HN 0.624 nan 8.310 nan 0.000 0.481 51 Y N 1.782 122.058 120.300 -0.040 0.000 2.612 51 Y HA 0.174 4.727 4.550 0.005 0.000 0.250 51 Y C 1.668 177.553 175.900 -0.025 0.000 1.175 51 Y CA -1.214 56.861 58.100 -0.043 0.000 1.205 51 Y CB -0.039 38.387 38.460 -0.056 0.000 1.201 51 Y HN 0.579 nan 8.280 nan 0.000 0.532 52 D N -0.798 119.671 120.400 0.115 0.000 2.219 52 D HA -0.146 4.495 4.640 0.003 0.000 0.205 52 D C 0.738 177.075 176.300 0.063 0.000 0.970 52 D CA 1.031 55.071 54.000 0.068 0.000 0.851 52 D CB 0.040 40.860 40.800 0.033 0.000 0.943 52 D HN 0.204 nan 8.370 nan 0.000 0.488 53 Q N 0.447 120.289 119.800 0.071 0.000 2.237 53 Q HA 0.426 4.768 4.340 0.003 0.000 0.252 53 Q C -0.088 175.962 176.000 0.084 0.000 0.877 53 Q CA -0.338 55.503 55.803 0.064 0.000 1.011 53 Q CB 0.682 29.450 28.738 0.051 0.000 1.118 53 Q HN 0.328 nan 8.270 nan 0.000 0.458 54 A N 0.852 123.729 122.820 0.095 0.000 2.477 54 A HA 0.358 4.680 4.320 0.003 0.000 0.246 54 A C 0.053 177.771 177.584 0.223 0.000 1.078 54 A CA 0.327 52.441 52.037 0.129 0.000 0.770 54 A CB 0.343 19.369 19.000 0.042 0.000 1.011 54 A HN 0.110 nan 8.150 nan 0.000 0.494 55 T N 2.547 117.290 114.554 0.316 0.000 2.912 55 T HA 0.437 4.788 4.350 0.003 0.000 0.326 55 T C 0.233 175.060 174.700 0.211 0.000 1.080 55 T CA -0.168 62.067 62.100 0.225 0.000 1.000 55 T CB 0.510 69.459 68.868 0.135 0.000 1.008 55 T HN 0.907 nan 8.240 nan 0.000 0.473 56 S N 3.271 118.990 115.700 0.032 0.000 2.592 56 S HA 0.530 5.001 4.470 0.003 0.000 0.271 56 S C 0.872 175.351 174.600 -0.201 0.000 1.326 56 S CA -0.857 57.083 58.200 -0.434 0.000 1.024 56 S CB 0.951 63.898 63.200 -0.422 0.000 0.921 56 S HN 0.584 nan 8.310 nan 0.000 0.527 57 L N 0.154 121.246 121.223 -0.218 0.000 2.600 57 L HA 0.474 4.816 4.340 0.003 0.000 0.213 57 L C 1.119 177.962 176.870 -0.046 0.000 1.045 57 L CA 0.089 54.874 54.840 -0.092 0.000 0.863 57 L CB 0.233 42.251 42.059 -0.069 0.000 1.189 57 L HN 0.775 nan 8.230 nan 0.000 0.484 58 R N -0.114 120.350 120.500 -0.061 0.000 2.664 58 R HA 0.492 4.834 4.340 0.003 0.000 0.266 58 R C -2.078 174.162 176.300 -0.100 0.000 1.046 58 R CA -0.548 55.534 56.100 -0.030 0.000 0.885 58 R CB 2.641 32.908 30.300 -0.056 0.000 1.254 58 R HN 0.007 nan 8.270 nan 0.000 0.465 59 I N 3.726 124.209 120.570 -0.145 0.000 2.509 59 I HA 0.533 4.704 4.170 0.003 0.000 0.293 59 I C -1.779 174.231 176.117 -0.179 0.000 1.020 59 I CA -1.122 60.009 61.300 -0.282 0.000 1.088 59 I CB 1.779 39.423 38.000 -0.595 0.000 1.267 59 I HN 0.631 nan 8.210 nan 0.000 0.430 60 L N 7.686 128.832 121.223 -0.128 0.000 2.431 60 L HA 0.535 4.876 4.340 0.003 0.000 0.266 60 L C -1.345 175.499 176.870 -0.044 0.000 0.978 60 L CA -0.318 54.471 54.840 -0.086 0.000 0.822 60 L CB 1.761 43.770 42.059 -0.083 0.000 1.310 60 L HN 0.626 nan 8.230 nan 0.000 0.409 61 N N 2.987 121.662 118.700 -0.041 0.000 2.420 61 N HA 0.209 4.950 4.740 0.003 0.000 0.249 61 N C -0.105 175.377 175.510 -0.047 0.000 1.033 61 N CA -0.014 53.028 53.050 -0.012 0.000 0.944 61 N CB 0.542 39.023 38.487 -0.009 0.000 1.113 61 N HN 0.886 nan 8.380 nan 0.000 0.502 62 N N 2.277 120.912 118.700 -0.108 0.000 2.270 62 N HA 0.153 4.895 4.740 0.003 0.000 0.198 62 N C 0.829 176.276 175.510 -0.104 0.000 1.117 62 N CA 0.024 52.993 53.050 -0.135 0.000 0.845 62 N CB 0.365 38.721 38.487 -0.217 0.000 0.980 62 N HN 0.573 nan 8.380 nan 0.000 0.486 63 G N 1.393 110.172 108.800 -0.036 0.000 2.195 63 G HA2 -0.328 3.633 3.960 0.003 0.000 0.246 63 G HA3 -0.328 3.633 3.960 0.003 0.000 0.246 63 G C 0.513 175.555 174.900 0.236 0.000 0.984 63 G CA 0.720 45.873 45.100 0.088 0.000 0.633 63 G HN 0.811 nan 8.290 nan 0.000 0.525 64 H N -1.909 117.259 119.070 0.164 0.000 3.771 64 H HA 0.785 5.350 4.556 0.014 0.000 0.260 64 H C 0.755 176.189 175.328 0.177 0.000 1.158 64 H CA 0.789 57.020 56.048 0.306 0.000 1.170 64 H CB 0.045 29.953 29.762 0.245 0.000 1.539 64 H HN 1.274 nan 8.280 nan 0.000 0.634 65 A N 0.601 123.338 122.820 -0.139 0.000 2.515 65 A HA 0.566 4.888 4.320 0.003 0.000 0.299 65 A C -1.795 175.798 177.584 0.015 0.000 1.179 65 A CA -0.719 51.281 52.037 -0.062 0.000 0.656 65 A CB 0.645 19.549 19.000 -0.159 0.000 1.306 65 A HN 0.366 nan 8.150 nan 0.000 0.459 66 F N -0.005 119.982 119.950 0.062 0.000 2.480 66 F HA 0.839 5.355 4.527 -0.017 0.000 0.329 66 F C -0.589 175.175 175.800 -0.060 0.000 1.091 66 F CA -1.177 56.783 58.000 -0.067 0.000 0.972 66 F CB 1.309 40.223 39.000 -0.144 0.000 1.150 66 F HN 0.286 nan 8.300 nan 0.000 0.467 67 N N 1.955 120.637 118.700 -0.029 0.000 2.342 67 N HA 0.468 5.210 4.740 0.003 0.000 0.293 67 N C -1.303 174.072 175.510 -0.226 0.000 1.026 67 N CA -0.651 52.322 53.050 -0.129 0.000 0.857 67 N CB 2.410 40.829 38.487 -0.112 0.000 1.256 67 N HN 0.535 nan 8.380 nan 0.000 0.484 68 V N 2.050 121.669 119.914 -0.493 0.000 2.383 68 V HA 0.248 4.370 4.120 0.003 0.000 0.275 68 V C 0.337 176.158 176.094 -0.455 0.000 1.036 68 V CA -0.496 61.426 62.300 -0.630 0.000 0.889 68 V CB 0.785 31.939 31.823 -1.114 0.000 0.985 68 V HN 0.536 nan 8.190 nan 0.000 0.459 69 E N 3.872 123.858 120.200 -0.357 0.000 2.214 69 E HA 0.611 4.963 4.350 0.003 0.000 0.274 69 E C -1.369 175.004 176.600 -0.378 0.000 0.977 69 E CA -0.391 55.882 56.400 -0.211 0.000 0.827 69 E CB 1.889 31.515 29.700 -0.125 0.000 1.130 69 E HN 0.499 nan 8.360 nan 0.000 0.394 70 F N 0.598 120.544 119.950 -0.007 0.000 2.538 70 F HA 0.174 4.704 4.527 0.005 0.000 0.325 70 F C 0.281 176.105 175.800 0.041 0.000 1.066 70 F CA -1.064 56.953 58.000 0.027 0.000 0.946 70 F CB 1.300 40.312 39.000 0.021 0.000 1.199 70 F HN 0.318 nan 8.300 nan 0.000 0.473 71 D N 1.644 122.175 120.400 0.219 0.000 2.358 71 D HA 0.064 4.705 4.640 0.003 0.000 0.258 71 D C -0.154 176.262 176.300 0.194 0.000 1.223 71 D CA -0.011 54.088 54.000 0.165 0.000 0.886 71 D CB 0.424 41.296 40.800 0.121 0.000 1.120 71 D HN 0.523 nan 8.370 nan 0.000 0.482 72 D N 1.117 121.644 120.400 0.212 0.000 2.670 72 D HA -0.014 4.628 4.640 0.003 0.000 0.255 72 D C 0.431 176.893 176.300 0.269 0.000 1.286 72 D CA -0.292 53.860 54.000 0.253 0.000 0.830 72 D CB -0.389 40.668 40.800 0.429 0.000 1.065 72 D HN 0.194 nan 8.370 nan 0.000 0.486 73 S N -1.180 114.632 115.700 0.186 0.000 2.558 73 S HA 0.096 4.567 4.470 0.003 0.000 0.217 73 S C 0.764 175.438 174.600 0.124 0.000 0.975 73 S CA -0.057 58.243 58.200 0.166 0.000 0.912 73 S CB 0.224 63.494 63.200 0.117 0.000 0.776 73 S HN 0.271 nan 8.310 nan 0.000 0.526 74 Q N 0.110 119.968 119.800 0.097 0.000 2.511 74 Q HA 0.310 4.652 4.340 0.003 0.000 0.289 74 Q C -1.975 174.037 176.000 0.020 0.000 1.021 74 Q CA -0.840 54.995 55.803 0.052 0.000 0.785 74 Q CB 1.414 30.181 28.738 0.049 0.000 1.472 74 Q HN 0.026 nan 8.270 nan 0.000 0.411 75 D N 1.728 122.124 120.400 -0.006 0.000 2.498 75 D HA 0.102 4.743 4.640 0.003 0.000 0.229 75 D C 0.070 176.372 176.300 0.004 0.000 1.188 75 D CA 0.460 54.444 54.000 -0.027 0.000 1.028 75 D CB 0.658 41.434 40.800 -0.041 0.000 1.087 75 D HN 0.271 nan 8.370 nan 0.000 0.510 76 K N 0.535 120.948 120.400 0.023 0.000 2.157 76 K HA 0.289 4.611 4.320 0.003 0.000 0.207 76 K C 0.543 177.178 176.600 0.060 0.000 1.030 76 K CA 0.307 56.621 56.287 0.045 0.000 0.965 76 K CB 0.546 33.085 32.500 0.066 0.000 0.877 76 K HN 0.197 nan 8.250 nan 0.000 0.460 77 A N 1.544 124.400 122.820 0.060 0.000 2.293 77 A HA 0.543 4.865 4.320 0.003 0.000 0.312 77 A C -0.716 176.970 177.584 0.170 0.000 1.309 77 A CA -0.605 51.507 52.037 0.126 0.000 0.839 77 A CB 0.373 19.328 19.000 -0.076 0.000 1.155 77 A HN 0.079 nan 8.150 nan 0.000 0.501 78 V N 0.568 120.596 119.914 0.190 0.000 3.130 78 V HA 0.905 5.027 4.120 0.003 0.000 0.310 78 V C -1.200 174.914 176.094 0.034 0.000 1.158 78 V CA -1.041 61.329 62.300 0.116 0.000 1.029 78 V CB 1.779 33.608 31.823 0.009 0.000 1.057 78 V HN 0.950 nan 8.190 nan 0.000 0.436 79 L N 2.208 123.402 121.223 -0.049 0.000 2.362 79 L HA 0.837 5.178 4.340 0.003 0.000 0.275 79 L C -0.384 176.385 176.870 -0.169 0.000 0.998 79 L CA 0.012 54.703 54.840 -0.248 0.000 0.820 79 L CB 1.474 43.169 42.059 -0.608 0.000 1.270 79 L HN 0.973 nan 8.230 nan 0.000 0.415 80 K N 2.937 123.226 120.400 -0.185 0.000 2.469 80 K HA 0.881 5.203 4.320 0.003 0.000 0.268 80 K C -0.313 176.192 176.600 -0.158 0.000 1.027 80 K CA -0.664 55.549 56.287 -0.124 0.000 0.893 80 K CB 1.797 34.251 32.500 -0.077 0.000 1.460 80 K HN 0.904 nan 8.250 nan 0.000 0.449 81 G N -0.017 108.716 108.800 -0.111 0.000 2.593 81 G HA2 0.063 4.024 3.960 0.003 0.000 0.237 81 G HA3 0.063 4.024 3.960 0.003 0.000 0.237 81 G C 0.477 175.294 174.900 -0.138 0.000 1.312 81 G CA 0.078 45.117 45.100 -0.101 0.000 0.896 81 G HN 1.298 nan 8.290 nan 0.000 0.574 82 G N -0.644 108.097 108.800 -0.097 0.000 2.634 82 G HA2 -0.052 3.910 3.960 0.003 0.000 0.309 82 G HA3 -0.052 3.910 3.960 0.003 0.000 0.309 82 G C -0.439 174.447 174.900 -0.024 0.000 1.265 82 G CA 1.745 46.794 45.100 -0.085 0.000 0.998 82 G HN 1.593 nan 8.290 nan 0.000 0.551 83 P HA 0.307 nan 4.420 nan 0.000 0.262 83 P C 0.530 177.793 177.300 -0.062 0.000 1.304 83 P CA 0.140 63.230 63.100 -0.015 0.000 0.859 83 P CB -0.016 31.693 31.700 0.014 0.000 1.310 84 L N 1.255 122.405 121.223 -0.121 0.000 2.357 84 L HA 0.348 4.690 4.340 0.003 0.000 0.273 84 L C 0.244 177.112 176.870 -0.003 0.000 1.080 84 L CA -0.723 54.053 54.840 -0.107 0.000 0.803 84 L CB 0.602 42.495 42.059 -0.276 0.000 1.174 84 L HN -0.095 nan 8.230 nan 0.000 0.443 85 D N 1.197 121.644 120.400 0.079 0.000 2.408 85 D HA 0.670 5.311 4.640 0.003 0.000 0.243 85 D C 0.058 176.420 176.300 0.103 0.000 1.075 85 D CA -0.322 53.716 54.000 0.063 0.000 0.832 85 D CB 1.818 42.642 40.800 0.039 0.000 1.162 85 D HN 0.803 nan 8.370 nan 0.000 0.515 86 G N 1.186 110.019 108.800 0.055 0.000 2.525 86 G HA2 0.173 4.135 3.960 0.003 0.000 0.685 86 G HA3 0.173 4.135 3.960 0.003 0.000 0.685 86 G C -0.914 174.032 174.900 0.076 0.000 1.290 86 G CA -0.745 44.369 45.100 0.022 0.000 0.915 86 G HN 0.660 nan 8.290 nan 0.000 0.548 87 T N 0.883 115.417 114.554 -0.033 0.000 2.779 87 T HA 0.628 4.980 4.350 0.003 0.000 0.280 87 T C -1.180 173.446 174.700 -0.124 0.000 0.987 87 T CA -0.073 62.013 62.100 -0.023 0.000 0.966 87 T CB 1.119 69.928 68.868 -0.098 0.000 0.933 87 T HN 0.490 nan 8.240 nan 0.000 0.442 88 Y N 1.870 122.067 120.300 -0.171 0.000 2.328 88 Y HA 0.475 5.026 4.550 0.001 0.000 0.336 88 Y C 0.792 176.593 175.900 -0.165 0.000 0.960 88 Y CA -1.118 56.876 58.100 -0.176 0.000 1.134 88 Y CB 1.134 39.525 38.460 -0.115 0.000 1.166 88 Y HN 0.351 nan 8.280 nan 0.000 0.464 89 R N 2.463 122.788 120.500 -0.292 0.000 2.349 89 R HA 0.360 4.701 4.340 0.003 0.000 0.299 89 R C -0.854 175.401 176.300 -0.075 0.000 1.027 89 R CA -1.109 54.833 56.100 -0.263 0.000 0.958 89 R CB 1.043 30.971 30.300 -0.620 0.000 1.047 89 R HN 0.556 nan 8.270 nan 0.000 0.468 90 L N 4.505 125.732 121.223 0.007 0.000 2.462 90 L HA 0.072 4.414 4.340 0.003 0.000 0.272 90 L C 0.525 177.370 176.870 -0.043 0.000 1.166 90 L CA 0.892 55.595 54.840 -0.227 0.000 0.880 90 L CB 0.541 42.330 42.059 -0.449 0.000 1.142 90 L HN 0.798 nan 8.230 nan 0.000 0.473 91 I N 2.505 123.111 120.570 0.059 0.000 4.124 91 I HA 0.195 4.366 4.170 0.003 0.000 0.311 91 I C -0.288 175.950 176.117 0.203 0.000 1.259 91 I CA 0.049 61.473 61.300 0.206 0.000 1.315 91 I CB 0.279 38.437 38.000 0.264 0.000 1.223 91 I HN 0.888 nan 8.210 nan 0.000 0.441 92 Q N 0.473 120.365 119.800 0.153 0.000 2.702 92 Q HA 0.396 4.737 4.340 0.003 0.000 0.289 92 Q C -1.305 174.819 176.000 0.206 0.000 0.923 92 Q CA -0.838 55.085 55.803 0.199 0.000 0.787 92 Q CB 1.388 30.161 28.738 0.059 0.000 1.476 92 Q HN 0.160 nan 8.270 nan 0.000 0.402 93 F N -1.402 118.642 119.950 0.157 0.000 2.620 93 F HA 0.922 5.455 4.527 0.010 0.000 0.320 93 F C -0.775 174.990 175.800 -0.058 0.000 1.069 93 F CA -0.639 57.348 58.000 -0.022 0.000 0.953 93 F CB 1.923 40.878 39.000 -0.075 0.000 1.322 93 F HN 0.888 nan 8.300 nan 0.000 0.479 94 H N -0.928 118.170 119.070 0.046 0.000 2.948 94 H HA 0.598 5.159 4.556 0.008 0.000 0.315 94 H C -2.322 172.789 175.328 -0.361 0.000 1.360 94 H CA -1.142 54.775 56.048 -0.219 0.000 1.125 94 H CB 1.668 31.320 29.762 -0.184 0.000 1.844 94 H HN 0.665 nan 8.280 nan 0.000 0.529 95 F N 0.091 119.944 119.950 -0.160 0.000 2.579 95 F HA 0.451 4.975 4.527 -0.004 0.000 0.324 95 F C 0.287 176.109 175.800 0.036 0.000 1.058 95 F CA -0.657 57.363 58.000 0.034 0.000 0.944 95 F CB 1.872 40.969 39.000 0.162 0.000 1.245 95 F HN 0.398 nan 8.300 nan 0.000 0.477 96 H N 0.305 119.678 119.070 0.505 0.000 2.495 96 H HA 0.394 4.955 4.556 0.009 0.000 0.348 96 H C -1.348 174.313 175.328 0.556 0.000 1.113 96 H CA -0.868 55.387 56.048 0.346 0.000 1.195 96 H CB 2.012 31.937 29.762 0.270 0.000 1.521 96 H HN 0.819 nan 8.280 nan 0.000 0.509 97 W N 1.111 122.661 121.300 0.417 0.000 3.018 97 W HA 0.658 5.309 4.660 -0.014 0.000 0.352 97 W C -0.848 175.891 176.519 0.367 0.000 1.230 97 W CA -1.386 56.175 57.345 0.359 0.000 1.162 97 W CB 0.505 30.203 29.460 0.398 0.000 1.483 97 W HN 0.694 nan 8.180 nan 0.000 0.584 98 G N -0.189 108.908 108.800 0.494 0.000 2.552 98 G HA2 0.425 4.386 3.960 0.003 0.000 0.324 98 G HA3 0.425 4.386 3.960 0.003 0.000 0.324 98 G C 0.276 175.410 174.900 0.390 0.000 1.217 98 G CA -0.424 44.916 45.100 0.400 0.000 0.989 98 G HN 0.883 nan 8.290 nan 0.000 0.490 99 S N -1.216 114.669 115.700 0.309 0.000 2.496 99 S HA 0.229 4.700 4.470 0.003 0.000 0.224 99 S C 0.672 175.381 174.600 0.183 0.000 0.996 99 S CA 0.211 58.555 58.200 0.239 0.000 0.927 99 S CB -0.297 63.019 63.200 0.195 0.000 0.774 99 S HN 0.316 nan 8.310 nan 0.000 0.524 100 L N 0.552 121.876 121.223 0.168 0.000 2.376 100 L HA 0.497 4.839 4.340 0.003 0.000 0.258 100 L C -0.098 176.826 176.870 0.090 0.000 1.013 100 L CA -0.876 54.030 54.840 0.110 0.000 0.822 100 L CB 1.481 43.593 42.059 0.088 0.000 1.388 100 L HN -0.215 nan 8.230 nan 0.000 0.413 101 D N 1.036 121.469 120.400 0.055 0.000 2.310 101 D HA -0.055 4.587 4.640 0.003 0.000 0.212 101 D C 1.637 177.944 176.300 0.013 0.000 0.965 101 D CA 1.085 55.109 54.000 0.039 0.000 0.879 101 D CB 0.130 40.941 40.800 0.019 0.000 0.921 101 D HN 0.786 nan 8.370 nan 0.000 0.510 102 G N 0.045 108.843 108.800 -0.003 0.000 3.181 102 G HA2 0.040 4.002 3.960 0.003 0.000 0.219 102 G HA3 0.040 4.002 3.960 0.003 0.000 0.219 102 G C 0.359 175.208 174.900 -0.085 0.000 1.182 102 G CA -0.147 44.923 45.100 -0.050 0.000 0.791 102 G HN 0.309 nan 8.290 nan 0.000 0.537 103 Q N -3.083 116.675 119.800 -0.070 0.000 2.534 103 Q HA 0.609 4.950 4.340 0.003 0.000 0.290 103 Q C 0.102 175.973 176.000 -0.215 0.000 0.991 103 Q CA -0.499 55.174 55.803 -0.216 0.000 0.783 103 Q CB 1.493 30.144 28.738 -0.146 0.000 1.470 103 Q HN 0.402 nan 8.270 nan 0.000 0.406 104 G N 0.602 109.030 108.800 -0.620 0.000 3.345 104 G HA2 -0.172 3.790 3.960 0.003 0.000 0.199 104 G HA3 -0.172 3.790 3.960 0.003 0.000 0.199 104 G C 0.084 174.866 174.900 -0.196 0.000 1.057 104 G CA 0.092 45.008 45.100 -0.307 0.000 0.865 104 G HN 1.146 nan 8.290 nan 0.000 0.449 105 S N 0.534 116.162 115.700 -0.119 0.000 2.593 105 S HA 0.590 5.062 4.470 0.003 0.000 0.269 105 S C 0.862 175.467 174.600 0.008 0.000 1.334 105 S CA 0.626 58.905 58.200 0.131 0.000 1.015 105 S CB 2.014 65.448 63.200 0.389 0.000 0.912 105 S HN 0.372 nan 8.310 nan 0.000 0.541 106 E N 0.678 120.974 120.200 0.159 0.000 2.065 106 E HA 0.028 4.380 4.350 0.003 0.000 0.191 106 E C -0.052 176.536 176.600 -0.020 0.000 0.960 106 E CA 0.485 56.925 56.400 0.067 0.000 0.824 106 E CB -0.243 29.441 29.700 -0.028 0.000 0.793 106 E HN 0.773 nan 8.360 nan 0.000 0.459 107 H N 0.739 119.920 119.070 0.184 0.000 2.690 107 H HA 0.100 4.657 4.556 0.003 0.000 0.365 107 H C 0.166 175.628 175.328 0.224 0.000 1.142 107 H CA 0.550 56.712 56.048 0.190 0.000 1.417 107 H CB 0.821 30.748 29.762 0.274 0.000 1.446 107 H HN 0.051 nan 8.280 nan 0.000 0.599 108 T N -1.143 113.515 114.554 0.174 0.000 2.916 108 T HA 0.623 4.975 4.350 0.003 0.000 0.292 108 T C -0.827 173.835 174.700 -0.063 0.000 1.064 108 T CA -1.027 61.074 62.100 0.001 0.000 1.011 108 T CB 1.282 70.106 68.868 -0.074 0.000 1.152 108 T HN 0.273 nan 8.240 nan 0.000 0.510 109 V N 2.241 122.062 119.914 -0.155 0.000 2.376 109 V HA 0.352 4.473 4.120 0.003 0.000 0.287 109 V C -0.583 175.423 176.094 -0.146 0.000 1.015 109 V CA -0.662 61.530 62.300 -0.179 0.000 0.834 109 V CB 0.837 32.583 31.823 -0.129 0.000 1.001 109 V HN 1.112 nan 8.190 nan 0.000 0.428 110 D N 4.861 125.177 120.400 -0.139 0.000 2.686 110 D HA -0.184 4.458 4.640 0.003 0.000 0.235 110 D C 1.050 177.300 176.300 -0.083 0.000 1.160 110 D CA 0.973 54.924 54.000 -0.082 0.000 0.645 110 D CB -0.465 40.310 40.800 -0.041 0.000 1.039 110 D HN 0.871 nan 8.370 nan 0.000 0.423 111 K N -2.840 117.502 120.400 -0.097 0.000 3.529 111 K HA -0.274 4.047 4.320 0.003 0.000 0.313 111 K C 0.597 177.116 176.600 -0.134 0.000 1.316 111 K CA 1.244 57.473 56.287 -0.097 0.000 0.988 111 K CB -1.206 31.252 32.500 -0.070 0.000 1.252 111 K HN 0.539 nan 8.250 nan 0.000 0.438 112 K N 2.450 122.745 120.400 -0.175 0.000 2.322 112 K HA 0.129 4.451 4.320 0.003 0.000 0.283 112 K C -0.287 176.113 176.600 -0.334 0.000 1.042 112 K CA 0.058 56.186 56.287 -0.266 0.000 0.958 112 K CB 0.559 32.858 32.500 -0.336 0.000 0.984 112 K HN 0.001 nan 8.250 nan 0.000 0.473 113 K N 3.141 123.342 120.400 -0.331 0.000 2.143 113 K HA 0.188 4.510 4.320 0.003 0.000 0.272 113 K C -0.778 175.575 176.600 -0.411 0.000 1.001 113 K CA -0.531 55.568 56.287 -0.313 0.000 0.915 113 K CB 0.812 33.135 32.500 -0.295 0.000 1.047 113 K HN 0.386 nan 8.250 nan 0.000 0.458 114 Y N -0.312 119.881 120.300 -0.177 0.000 2.545 114 Y HA 0.229 4.780 4.550 0.002 0.000 0.324 114 Y C 1.294 177.187 175.900 -0.012 0.000 1.220 114 Y CA -0.301 57.754 58.100 -0.075 0.000 1.290 114 Y CB 1.177 39.641 38.460 0.006 0.000 1.355 114 Y HN 0.724 nan 8.280 nan 0.000 0.516 115 A N 0.690 123.650 122.820 0.234 0.000 2.014 115 A HA 0.408 4.730 4.320 0.003 0.000 0.218 115 A C 0.692 178.424 177.584 0.247 0.000 1.163 115 A CA 1.512 53.649 52.037 0.166 0.000 0.652 115 A CB -0.507 18.571 19.000 0.130 0.000 0.808 115 A HN 0.759 nan 8.150 nan 0.000 0.449 116 A N -1.650 121.367 122.820 0.329 0.000 2.566 116 A HA 0.639 4.961 4.320 0.003 0.000 0.290 116 A C -1.091 176.766 177.584 0.455 0.000 1.071 116 A CA -0.251 52.051 52.037 0.441 0.000 0.658 116 A CB 0.615 19.919 19.000 0.508 0.000 1.285 116 A HN 0.211 nan 8.150 nan 0.000 0.427 117 E N 0.131 120.612 120.200 0.468 0.000 2.263 117 E HA 0.523 4.875 4.350 0.003 0.000 0.268 117 E C -1.924 174.766 176.600 0.150 0.000 0.884 117 E CA -0.664 55.912 56.400 0.294 0.000 0.766 117 E CB 1.722 31.567 29.700 0.242 0.000 1.196 117 E HN 0.774 nan 8.360 nan 0.000 0.416 118 L N 4.723 125.960 121.223 0.025 0.000 2.289 118 L HA 0.405 4.746 4.340 0.003 0.000 0.285 118 L C -1.437 175.349 176.870 -0.141 0.000 1.049 118 L CA -0.037 54.614 54.840 -0.314 0.000 0.804 118 L CB 0.880 42.742 42.059 -0.329 0.000 1.195 118 L HN 0.626 nan 8.230 nan 0.000 0.428 119 H N 5.497 124.402 119.070 -0.275 0.000 2.587 119 H HA 0.474 5.031 4.556 0.002 0.000 0.325 119 H C -1.061 174.145 175.328 -0.203 0.000 1.012 119 H CA -0.869 55.080 56.048 -0.165 0.000 1.213 119 H CB 1.405 31.075 29.762 -0.154 0.000 1.431 119 H HN 0.492 nan 8.280 nan 0.000 0.492 120 L N 4.562 125.827 121.223 0.070 0.000 2.265 120 L HA 0.273 4.615 4.340 0.003 0.000 0.289 120 L C -0.461 176.405 176.870 -0.008 0.000 1.033 120 L CA -0.643 54.219 54.840 0.036 0.000 0.814 120 L CB 1.248 43.360 42.059 0.088 0.000 1.203 120 L HN 0.367 nan 8.230 nan 0.000 0.423 121 V N 3.001 122.875 119.914 -0.067 0.000 2.407 121 V HA 0.393 4.515 4.120 0.003 0.000 0.278 121 V C -0.509 175.546 176.094 -0.065 0.000 1.037 121 V CA -0.621 61.700 62.300 0.035 0.000 0.900 121 V CB 0.918 32.846 31.823 0.175 0.000 0.983 121 V HN 0.648 nan 8.190 nan 0.000 0.459 122 H N 3.405 122.587 119.070 0.186 0.000 2.747 122 H HA 0.670 5.229 4.556 0.005 0.000 0.371 122 H C -0.765 174.813 175.328 0.416 0.000 1.161 122 H CA -0.745 55.446 56.048 0.237 0.000 1.167 122 H CB 1.622 31.471 29.762 0.146 0.000 1.732 122 H HN 0.777 nan 8.280 nan 0.000 0.544 123 W N 1.086 122.618 121.300 0.387 0.000 2.844 123 W HA 0.434 5.095 4.660 0.003 0.000 0.340 123 W C -0.857 175.654 176.519 -0.013 0.000 1.093 123 W CA -0.899 56.596 57.345 0.250 0.000 1.212 123 W CB 1.096 30.720 29.460 0.274 0.000 1.422 123 W HN 0.463 nan 8.180 nan 0.000 0.515 124 N N 2.976 121.615 118.700 -0.102 0.000 2.431 124 N HA 0.042 4.783 4.740 0.003 0.000 0.265 124 N C 0.499 175.886 175.510 -0.205 0.000 1.184 124 N CA 0.451 53.099 53.050 -0.671 0.000 0.943 124 N CB 0.914 39.019 38.487 -0.637 0.000 1.080 124 N HN 0.532 nan 8.380 nan 0.000 0.477 128 Y N 2.095 122.448 120.300 0.089 0.000 2.466 128 Y HA 0.279 4.831 4.550 0.003 0.000 0.272 128 Y C 1.885 177.852 175.900 0.112 0.000 1.169 128 Y CA 0.960 59.107 58.100 0.078 0.000 1.285 128 Y CB 0.764 39.250 38.460 0.042 0.000 1.078 128 Y HN 0.515 nan 8.280 nan 0.000 0.523 129 G N 0.533 109.538 108.800 0.342 0.000 2.550 129 G HA2 -0.347 3.615 3.960 0.003 0.000 0.233 129 G HA3 -0.347 3.615 3.960 0.003 0.000 0.233 129 G C -0.063 174.941 174.900 0.174 0.000 1.170 129 G CA 0.632 45.893 45.100 0.268 0.000 0.693 129 G HN 0.522 nan 8.290 nan 0.000 0.512 130 D N -1.991 118.337 120.400 -0.120 0.000 2.583 130 D HA 0.581 5.222 4.640 0.003 0.000 0.248 130 D C 0.574 176.379 176.300 -0.826 0.000 1.209 130 D CA -0.398 53.252 54.000 -0.584 0.000 0.848 130 D CB 0.160 40.806 40.800 -0.256 0.000 1.431 130 D HN 0.235 nan 8.370 nan 0.000 0.436 131 F N 1.098 120.307 119.950 -1.235 0.000 2.126 131 F HA 0.057 4.588 4.527 0.007 0.000 0.299 131 F C 2.116 177.684 175.800 -0.387 0.000 1.096 131 F CA 2.354 59.809 58.000 -0.907 0.000 1.255 131 F CB -0.355 38.192 39.000 -0.756 0.000 0.997 131 F HN 0.529 nan 8.300 nan 0.000 0.479 132 G N 0.402 109.062 108.800 -0.233 0.000 2.432 132 G HA2 -0.213 3.749 3.960 0.003 0.000 0.219 132 G HA3 -0.213 3.749 3.960 0.003 0.000 0.219 132 G C 1.736 176.488 174.900 -0.247 0.000 1.135 132 G CA 0.642 45.626 45.100 -0.194 0.000 0.767 132 G HN 0.236 nan 8.290 nan 0.000 0.550 133 K N 0.843 121.109 120.400 -0.223 0.000 2.062 133 K HA 0.131 4.453 4.320 0.003 0.000 0.205 133 K C 2.913 179.332 176.600 -0.301 0.000 1.051 133 K CA 0.972 57.145 56.287 -0.190 0.000 0.941 133 K CB -0.611 31.846 32.500 -0.072 0.000 0.719 133 K HN 0.238 nan 8.250 nan 0.000 0.440 134 A N 1.909 124.557 122.820 -0.287 0.000 1.908 134 A HA -0.151 4.170 4.320 0.003 0.000 0.218 134 A C 2.346 179.693 177.584 -0.395 0.000 1.181 134 A CA 2.143 54.012 52.037 -0.280 0.000 0.627 134 A CB -0.930 18.053 19.000 -0.027 0.000 0.818 134 A HN 0.184 nan 8.150 nan 0.000 0.445 135 V N -2.663 116.950 119.914 -0.503 0.000 3.078 135 V HA -0.150 3.972 4.120 0.003 0.000 0.265 135 V C 1.525 177.459 176.094 -0.267 0.000 1.122 135 V CA 1.833 63.889 62.300 -0.407 0.000 1.141 135 V CB -1.063 30.486 31.823 -0.456 0.000 0.735 135 V HN 0.637 nan 8.190 nan 0.000 0.498 136 Q N 0.002 119.632 119.800 -0.282 0.000 2.320 136 Q HA 0.218 4.560 4.340 0.003 0.000 0.201 136 Q C 0.082 175.933 176.000 -0.248 0.000 0.910 136 Q CA 0.063 55.735 55.803 -0.219 0.000 0.946 136 Q CB 0.295 28.916 28.738 -0.196 0.000 1.062 136 Q HN 0.632 nan 8.270 nan 0.000 0.503 137 Q N 0.129 119.734 119.800 -0.325 0.000 2.348 137 Q HA 0.222 4.563 4.340 0.003 0.000 0.271 137 Q C -1.912 174.004 176.000 -0.140 0.000 1.067 137 Q CA -2.198 53.414 55.803 -0.318 0.000 0.839 137 Q CB 1.359 29.665 28.738 -0.719 0.000 1.354 137 Q HN -0.096 nan 8.270 nan 0.000 0.447 138 P HA -0.099 nan 4.420 nan 0.000 0.223 138 P C 0.076 177.403 177.300 0.044 0.000 1.151 138 P CA 1.149 64.251 63.100 0.003 0.000 0.787 138 P CB 0.381 32.096 31.700 0.025 0.000 0.788 139 D N -1.401 119.054 120.400 0.092 0.000 2.670 139 D HA 0.158 4.799 4.640 0.003 0.000 0.255 139 D C 1.506 177.970 176.300 0.274 0.000 1.286 139 D CA -0.509 53.601 54.000 0.183 0.000 0.830 139 D CB -0.850 40.082 40.800 0.220 0.000 1.065 139 D HN 0.012 nan 8.370 nan 0.000 0.486 140 G N 0.151 109.035 108.800 0.140 0.000 2.430 140 G HA2 0.142 4.103 3.960 0.003 0.000 0.216 140 G HA3 0.142 4.103 3.960 0.003 0.000 0.216 140 G C 0.624 175.675 174.900 0.251 0.000 1.146 140 G CA 0.198 45.384 45.100 0.143 0.000 0.793 140 G HN 0.269 nan 8.290 nan 0.000 0.537 141 L N -0.023 121.336 121.223 0.227 0.000 2.341 141 L HA 0.748 5.090 4.340 0.003 0.000 0.267 141 L C -0.654 176.309 176.870 0.156 0.000 1.009 141 L CA -1.086 53.909 54.840 0.260 0.000 0.819 141 L CB 2.359 44.474 42.059 0.093 0.000 1.323 141 L HN 0.056 nan 8.230 nan 0.000 0.425 142 A N 2.008 124.882 122.820 0.091 0.000 2.353 142 A HA 0.732 5.053 4.320 0.003 0.000 0.299 142 A C -1.095 176.376 177.584 -0.188 0.000 1.089 142 A CA -0.435 51.441 52.037 -0.270 0.000 0.736 142 A CB 1.640 20.230 19.000 -0.683 0.000 1.195 142 A HN 0.343 nan 8.150 nan 0.000 0.447 143 V N 3.326 122.964 119.914 -0.461 0.000 2.417 143 V HA 0.366 4.488 4.120 0.003 0.000 0.291 143 V C -0.518 175.413 176.094 -0.271 0.000 1.024 143 V CA -0.548 61.487 62.300 -0.442 0.000 0.861 143 V CB 1.394 32.565 31.823 -1.087 0.000 0.985 143 V HN 0.806 nan 8.190 nan 0.000 0.436 144 L N 4.792 126.003 121.223 -0.020 0.000 2.281 144 L HA 0.739 5.081 4.340 0.003 0.000 0.285 144 L C 0.651 177.598 176.870 0.128 0.000 1.074 144 L CA 0.525 55.381 54.840 0.027 0.000 0.817 144 L CB 0.907 43.010 42.059 0.074 0.000 1.168 144 L HN 0.743 nan 8.230 nan 0.000 0.434 145 G N 6.255 115.156 108.800 0.168 0.000 2.416 145 G HA2 0.648 4.610 3.960 0.003 0.000 0.324 145 G HA3 0.648 4.610 3.960 0.003 0.000 0.324 145 G C -0.964 173.905 174.900 -0.051 0.000 1.194 145 G CA -0.378 44.859 45.100 0.229 0.000 0.922 145 G HN 0.546 nan 8.290 nan 0.000 0.467 146 I N 1.626 122.144 120.570 -0.085 0.000 2.498 146 I HA 0.338 4.510 4.170 0.003 0.000 0.290 146 I C -0.800 175.209 176.117 -0.181 0.000 1.032 146 I CA -0.713 60.493 61.300 -0.157 0.000 1.073 146 I CB 2.161 40.140 38.000 -0.036 0.000 1.251 146 I HN 0.253 nan 8.210 nan 0.000 0.426 147 F N 5.825 125.756 119.950 -0.031 0.000 2.389 147 F HA 0.378 4.906 4.527 0.002 0.000 0.337 147 F C -0.059 175.676 175.800 -0.108 0.000 1.112 147 F CA -0.409 57.486 58.000 -0.174 0.000 1.192 147 F CB 0.592 39.130 39.000 -0.769 0.000 1.185 147 F HN 0.138 nan 8.300 nan 0.000 0.552 148 L N 3.533 124.894 121.223 0.230 0.000 2.313 148 L HA 0.418 4.760 4.340 0.003 0.000 0.283 148 L C -0.250 176.768 176.870 0.245 0.000 1.013 148 L CA -0.675 54.287 54.840 0.203 0.000 0.816 148 L CB 1.513 43.711 42.059 0.231 0.000 1.236 148 L HN 0.582 nan 8.230 nan 0.000 0.419 149 K N 2.146 122.670 120.400 0.208 0.000 2.208 149 K HA 0.785 5.107 4.320 0.003 0.000 0.247 149 K C -1.058 175.609 176.600 0.112 0.000 0.953 149 K CA -0.909 55.519 56.287 0.235 0.000 0.837 149 K CB 1.942 34.608 32.500 0.276 0.000 1.131 149 K HN 0.164 nan 8.250 nan 0.000 0.431 150 V N 1.834 121.793 119.914 0.076 0.000 2.461 150 V HA 0.456 4.578 4.120 0.003 0.000 0.275 150 V C 0.612 176.721 176.094 0.025 0.000 1.047 150 V CA 0.749 63.065 62.300 0.026 0.000 0.955 150 V CB 0.381 32.208 31.823 0.006 0.000 0.988 150 V HN 1.123 nan 8.190 nan 0.000 0.471 151 G N 3.680 112.488 108.800 0.013 0.000 3.183 151 G HA2 0.231 4.193 3.960 0.003 0.000 0.140 151 G HA3 0.231 4.193 3.960 0.003 0.000 0.140 151 G C -0.088 174.814 174.900 0.003 0.000 1.209 151 G CA 0.301 45.408 45.100 0.012 0.000 1.438 151 G HN 0.848 nan 8.290 nan 0.000 0.700 152 S N 0.700 116.405 115.700 0.009 0.000 2.584 152 S HA 0.702 5.173 4.470 0.003 0.000 0.273 152 S C 0.546 175.148 174.600 0.003 0.000 1.311 152 S CA 0.498 58.701 58.200 0.005 0.000 1.034 152 S CB 1.403 64.609 63.200 0.010 0.000 0.939 152 S HN 1.787 nan 8.310 nan 0.000 0.513 153 A N 1.601 124.420 122.820 -0.001 0.000 2.466 153 A HA 0.402 4.724 4.320 0.003 0.000 0.238 153 A C 0.326 177.919 177.584 0.015 0.000 1.074 153 A CA -0.269 51.766 52.037 -0.003 0.000 0.774 153 A CB -0.132 18.866 19.000 -0.003 0.000 1.015 153 A HN 0.814 nan 8.150 nan 0.000 0.498 154 K N 2.572 122.986 120.400 0.024 0.000 2.292 154 K HA 0.445 4.767 4.320 0.003 0.000 0.270 154 K C -2.247 174.394 176.600 0.068 0.000 1.062 154 K CA -2.146 54.172 56.287 0.052 0.000 0.916 154 K CB 1.068 33.612 32.500 0.073 0.000 1.166 154 K HN 0.290 nan 8.250 nan 0.000 0.458 155 P HA -0.109 nan 4.420 nan 0.000 0.215 155 P C 0.975 178.339 177.300 0.108 0.000 1.153 155 P CA 1.149 64.289 63.100 0.068 0.000 0.853 155 P CB 0.211 31.940 31.700 0.048 0.000 0.788 156 G N -0.469 108.400 108.800 0.115 0.000 2.501 156 G HA2 -0.219 3.742 3.960 0.003 0.000 0.220 156 G HA3 -0.219 3.742 3.960 0.003 0.000 0.220 156 G C 1.308 176.402 174.900 0.323 0.000 1.114 156 G CA 0.343 45.541 45.100 0.164 0.000 0.757 156 G HN 0.254 nan 8.290 nan 0.000 0.559 157 L N -0.371 121.015 121.223 0.272 0.000 2.529 157 L HA 0.317 4.659 4.340 0.003 0.000 0.223 157 L C 2.405 179.427 176.870 0.254 0.000 1.113 157 L CA 0.948 55.981 54.840 0.321 0.000 0.861 157 L CB 0.121 42.314 42.059 0.223 0.000 1.012 157 L HN 0.182 nan 8.230 nan 0.000 0.461 158 Q N 0.205 120.122 119.800 0.194 0.000 2.224 158 Q HA -0.222 4.120 4.340 0.003 0.000 0.203 158 Q C 2.167 178.258 176.000 0.152 0.000 0.970 158 Q CA 1.611 57.490 55.803 0.128 0.000 0.865 158 Q CB -0.191 28.601 28.738 0.090 0.000 0.922 158 Q HN 0.479 nan 8.270 nan 0.000 0.445 159 K N -0.962 119.587 120.400 0.249 0.000 2.147 159 K HA -0.088 4.233 4.320 0.003 0.000 0.205 159 K C 1.661 178.428 176.600 0.278 0.000 1.049 159 K CA 1.237 57.695 56.287 0.285 0.000 0.936 159 K CB 0.122 32.865 32.500 0.405 0.000 0.722 159 K HN 0.142 nan 8.250 nan 0.000 0.446 160 V N 0.487 120.523 119.914 0.203 0.000 2.323 160 V HA -0.200 3.922 4.120 0.003 0.000 0.244 160 V C 2.288 178.279 176.094 -0.170 0.000 1.041 160 V CA 1.266 63.526 62.300 -0.067 0.000 1.025 160 V CB -0.134 31.678 31.823 -0.019 0.000 0.656 160 V HN 0.099 nan 8.190 nan 0.000 0.451 161 V N 0.316 120.203 119.914 -0.045 0.000 2.332 161 V HA -0.290 3.832 4.120 0.003 0.000 0.248 161 V C 2.218 178.254 176.094 -0.097 0.000 1.055 161 V CA 2.286 64.544 62.300 -0.070 0.000 1.038 161 V CB -0.668 31.148 31.823 -0.011 0.000 0.651 161 V HN 0.558 nan 8.190 nan 0.000 0.450 162 D N -0.042 120.335 120.400 -0.037 0.000 2.312 162 D HA -0.076 4.566 4.640 0.003 0.000 0.211 162 D C 1.888 178.151 176.300 -0.061 0.000 0.964 162 D CA 1.438 55.420 54.000 -0.030 0.000 0.877 162 D CB 0.083 40.894 40.800 0.017 0.000 0.924 162 D HN 0.554 nan 8.370 nan 0.000 0.515 163 V N -1.841 118.005 119.914 -0.113 0.000 3.506 163 V HA 0.077 4.199 4.120 0.003 0.000 0.263 163 V C 2.299 178.251 176.094 -0.238 0.000 1.203 163 V CA 0.165 62.377 62.300 -0.146 0.000 1.133 163 V CB -0.633 31.076 31.823 -0.191 0.000 0.802 163 V HN 0.051 nan 8.190 nan 0.000 0.459 164 L N 0.234 121.268 121.223 -0.314 0.000 2.129 164 L HA -0.180 4.162 4.340 0.003 0.000 0.212 164 L C 2.513 179.253 176.870 -0.218 0.000 1.087 164 L CA 1.965 56.589 54.840 -0.361 0.000 0.757 164 L CB -0.869 40.941 42.059 -0.415 0.000 0.896 164 L HN 0.350 nan 8.230 nan 0.000 0.434 165 D N -0.206 120.102 120.400 -0.152 0.000 2.182 165 D HA -0.164 4.477 4.640 0.003 0.000 0.201 165 D C 2.263 178.507 176.300 -0.092 0.000 0.986 165 D CA 1.861 55.799 54.000 -0.103 0.000 0.847 165 D CB 0.085 40.841 40.800 -0.073 0.000 0.942 165 D HN 0.406 nan 8.370 nan 0.000 0.467 166 S N 0.321 115.960 115.700 -0.103 0.000 2.562 166 S HA -0.026 4.445 4.470 0.003 0.000 0.221 166 S C 1.400 175.945 174.600 -0.092 0.000 0.975 166 S CA -0.201 57.950 58.200 -0.082 0.000 0.918 166 S CB -0.402 62.757 63.200 -0.069 0.000 0.772 166 S HN 0.396 nan 8.310 nan 0.000 0.531 167 I N -2.241 118.254 120.570 -0.125 0.000 3.176 167 I HA 0.504 4.676 4.170 0.003 0.000 0.339 167 I C 0.960 177.019 176.117 -0.096 0.000 1.505 167 I CA -0.739 60.493 61.300 -0.114 0.000 0.969 167 I CB 0.464 38.371 38.000 -0.154 0.000 1.636 167 I HN -0.041 nan 8.210 nan 0.000 0.523 168 K N 1.671 122.026 120.400 -0.076 0.000 2.148 168 K HA -0.025 4.296 4.320 0.003 0.000 0.204 168 K C 0.637 177.219 176.600 -0.030 0.000 1.050 168 K CA 1.761 58.013 56.287 -0.059 0.000 0.942 168 K CB 0.149 32.622 32.500 -0.046 0.000 0.724 168 K HN 0.694 nan 8.250 nan 0.000 0.446 169 T N -1.383 113.159 114.554 -0.021 0.000 2.942 169 T HA 0.247 4.598 4.350 0.003 0.000 0.289 169 T C -0.683 174.018 174.700 0.002 0.000 1.044 169 T CA -1.120 60.981 62.100 0.000 0.000 1.023 169 T CB 1.913 70.783 68.868 0.003 0.000 1.123 169 T HN 0.119 nan 8.240 nan 0.000 0.512 170 K N 0.127 120.539 120.400 0.021 0.000 2.484 170 K HA 0.354 4.676 4.320 0.003 0.000 0.280 170 K C 1.363 177.962 176.600 -0.001 0.000 1.013 170 K CA 1.056 57.353 56.287 0.017 0.000 1.029 170 K CB -0.678 31.843 32.500 0.036 0.000 0.902 170 K HN 1.160 nan 8.250 nan 0.000 0.481 171 G N 2.565 111.357 108.800 -0.013 0.000 2.213 171 G HA2 -0.202 3.760 3.960 0.003 0.000 0.236 171 G HA3 -0.202 3.760 3.960 0.003 0.000 0.236 171 G C -0.367 174.517 174.900 -0.026 0.000 0.991 171 G CA -0.056 45.033 45.100 -0.018 0.000 0.629 171 G HN 0.550 nan 8.290 nan 0.000 0.517 172 K N 1.506 121.888 120.400 -0.030 0.000 2.270 172 K HA 0.637 4.959 4.320 0.003 0.000 0.276 172 K C 0.550 177.118 176.600 -0.053 0.000 1.023 172 K CA 0.487 56.751 56.287 -0.039 0.000 0.955 172 K CB 1.397 33.870 32.500 -0.044 0.000 0.975 172 K HN 0.823 nan 8.250 nan 0.000 0.471 173 S N -0.053 115.615 115.700 -0.053 0.000 2.595 173 S HA 0.889 5.360 4.470 0.003 0.000 0.281 173 S C -1.143 173.422 174.600 -0.058 0.000 1.117 173 S CA -0.918 57.243 58.200 -0.064 0.000 0.873 173 S CB 2.197 65.365 63.200 -0.054 0.000 1.108 173 S HN 0.568 nan 8.310 nan 0.000 0.477 174 A N 1.162 123.943 122.820 -0.063 0.000 2.515 174 A HA 0.697 5.019 4.320 0.003 0.000 0.298 174 A C -1.283 176.305 177.584 0.007 0.000 1.059 174 A CA -0.851 51.167 52.037 -0.032 0.000 0.698 174 A CB 0.922 19.896 19.000 -0.043 0.000 1.289 174 A HN 0.808 nan 8.150 nan 0.000 0.404 175 D N 0.395 120.811 120.400 0.027 0.000 2.443 175 D HA 0.296 4.938 4.640 0.003 0.000 0.239 175 D C -1.122 175.267 176.300 0.148 0.000 1.136 175 D CA 1.332 55.362 54.000 0.050 0.000 0.879 175 D CB 0.565 41.379 40.800 0.022 0.000 1.195 175 D HN 0.330 nan 8.370 nan 0.000 0.443 176 F N 1.779 121.674 119.950 -0.091 0.000 2.971 176 F HA 0.100 4.635 4.527 0.013 0.000 0.373 176 F C -0.237 175.520 175.800 -0.071 0.000 1.288 176 F CA -0.557 57.387 58.000 -0.094 0.000 1.204 176 F CB 0.499 39.403 39.000 -0.160 0.000 1.852 176 F HN 0.122 nan 8.300 nan 0.000 0.624 177 T N -0.935 113.485 114.554 -0.224 0.000 2.927 177 T HA 0.391 4.742 4.350 0.003 0.000 0.281 177 T C 0.364 174.939 174.700 -0.209 0.000 0.998 177 T CA -0.312 61.687 62.100 -0.169 0.000 1.019 177 T CB 1.397 70.215 68.868 -0.082 0.000 1.061 177 T HN 0.490 nan 8.240 nan 0.000 0.518 178 N N -1.261 117.382 118.700 -0.097 0.000 2.747 178 N HA -0.180 4.562 4.740 0.003 0.000 0.249 178 N C -1.015 174.469 175.510 -0.045 0.000 1.107 178 N CA 0.483 53.500 53.050 -0.055 0.000 0.707 178 N CB -1.749 36.702 38.487 -0.061 0.000 1.054 178 N HN 0.640 nan 8.380 nan 0.000 0.555 179 F N 1.498 121.334 119.950 -0.190 0.000 2.410 179 F HA 0.345 4.878 4.527 0.010 0.000 0.348 179 F C 0.253 176.137 175.800 0.141 0.000 1.106 179 F CA -0.961 56.992 58.000 -0.079 0.000 1.163 179 F CB 0.800 39.739 39.000 -0.102 0.000 1.129 179 F HN -0.042 nan 8.300 nan 0.000 0.516 180 D N 8.365 128.350 120.400 -0.692 0.000 2.412 180 D HA 0.276 4.918 4.640 0.003 0.000 0.224 180 D C -1.862 174.117 176.300 -0.535 0.000 1.093 180 D CA -2.427 51.337 54.000 -0.392 0.000 0.850 180 D CB 1.619 42.264 40.800 -0.259 0.000 1.046 180 D HN 0.295 nan 8.370 nan 0.000 0.507 181 P HA -0.009 nan 4.420 nan 0.000 0.237 181 P C 1.019 178.335 177.300 0.028 0.000 1.178 181 P CA 0.201 63.306 63.100 0.009 0.000 0.766 181 P CB 0.424 32.105 31.700 -0.031 0.000 0.876 182 R N -0.046 120.480 120.500 0.044 0.000 2.193 182 R HA -0.025 4.317 4.340 0.003 0.000 0.229 182 R C 2.439 178.748 176.300 0.014 0.000 1.110 182 R CA 1.277 57.422 56.100 0.075 0.000 0.988 182 R CB -1.022 29.307 30.300 0.048 0.000 0.871 182 R HN 0.233 nan 8.270 nan 0.000 0.458 183 G N 0.401 109.175 108.800 -0.044 0.000 2.625 183 G HA2 -0.137 3.825 3.960 0.003 0.000 0.214 183 G HA3 -0.137 3.825 3.960 0.003 0.000 0.214 183 G C 1.134 176.065 174.900 0.053 0.000 1.132 183 G CA 0.271 45.363 45.100 -0.015 0.000 0.782 183 G HN 0.198 nan 8.290 nan 0.000 0.538 184 L N -0.111 121.149 121.223 0.062 0.000 2.693 184 L HA 0.399 4.741 4.340 0.003 0.000 0.235 184 L C 0.449 177.351 176.870 0.053 0.000 1.127 184 L CA -0.264 54.626 54.840 0.083 0.000 0.914 184 L CB 0.201 42.289 42.059 0.048 0.000 1.193 184 L HN 0.043 nan 8.230 nan 0.000 0.502 185 L N 1.415 122.662 121.223 0.040 0.000 2.375 185 L HA 0.365 4.707 4.340 0.003 0.000 0.271 185 L C -1.814 175.063 176.870 0.013 0.000 1.107 185 L CA -1.863 52.990 54.840 0.021 0.000 0.806 185 L CB 0.649 42.714 42.059 0.009 0.000 1.146 185 L HN -0.140 nan 8.230 nan 0.000 0.447 186 P HA 0.037 nan 4.420 nan 0.000 0.275 186 P C 0.238 177.527 177.300 -0.018 0.000 1.266 186 P CA -0.397 62.700 63.100 -0.005 0.000 0.793 186 P CB 0.850 32.543 31.700 -0.012 0.000 1.074 187 E N -0.094 120.092 120.200 -0.022 0.000 2.051 187 E HA -0.096 4.256 4.350 0.003 0.000 0.192 187 E C 0.517 177.092 176.600 -0.043 0.000 0.991 187 E CA 0.768 57.151 56.400 -0.029 0.000 0.799 187 E CB -0.056 29.627 29.700 -0.028 0.000 0.748 187 E HN 0.414 nan 8.360 nan 0.000 0.449 188 S N -0.507 115.158 115.700 -0.058 0.000 2.541 188 S HA 0.261 4.733 4.470 0.003 0.000 0.283 188 S C 0.353 174.910 174.600 -0.072 0.000 1.196 188 S CA -0.738 57.417 58.200 -0.076 0.000 1.062 188 S CB 1.140 64.271 63.200 -0.115 0.000 1.009 188 S HN 0.300 nan 8.310 nan 0.000 0.502 189 L N 2.755 123.946 121.223 -0.054 0.000 2.791 189 L HA 0.321 4.663 4.340 0.003 0.000 0.239 189 L C -0.193 176.706 176.870 0.049 0.000 1.203 189 L CA -0.344 54.486 54.840 -0.017 0.000 1.002 189 L CB -0.184 41.864 42.059 -0.018 0.000 1.295 189 L HN 0.564 nan 8.230 nan 0.000 0.504 190 D N 1.221 121.578 120.400 -0.072 0.000 2.443 190 D HA 0.209 4.851 4.640 0.003 0.000 0.239 190 D C -0.419 175.817 176.300 -0.107 0.000 1.136 190 D CA 0.734 54.643 54.000 -0.153 0.000 0.879 190 D CB 0.694 41.195 40.800 -0.498 0.000 1.195 190 D HN 0.134 nan 8.370 nan 0.000 0.443 191 Y N -1.503 118.746 120.300 -0.085 0.000 2.625 191 Y HA 0.601 5.153 4.550 0.003 0.000 0.338 191 Y C -1.285 174.585 175.900 -0.050 0.000 1.123 191 Y CA -1.486 56.557 58.100 -0.095 0.000 1.046 191 Y CB 0.973 39.425 38.460 -0.013 0.000 1.299 191 Y HN 0.228 nan 8.280 nan 0.000 0.464 192 W N 0.876 122.426 121.300 0.416 0.000 2.578 192 W HA 0.635 5.296 4.660 0.002 0.000 0.346 192 W C -0.580 176.178 176.519 0.398 0.000 1.075 192 W CA -0.678 56.858 57.345 0.318 0.000 1.233 192 W CB 2.223 31.838 29.460 0.258 0.000 1.358 192 W HN 0.716 nan 8.180 nan 0.000 0.574 193 T N 2.203 117.105 114.554 0.581 0.000 2.916 193 T HA 0.649 5.001 4.350 0.003 0.000 0.305 193 T C -1.714 173.251 174.700 0.441 0.000 1.119 193 T CA -0.247 62.119 62.100 0.442 0.000 1.008 193 T CB 1.441 70.518 68.868 0.348 0.000 1.129 193 T HN 0.335 nan 8.240 nan 0.000 0.480 194 Y N 1.341 121.778 120.300 0.229 0.000 2.677 194 Y HA 0.773 5.325 4.550 0.002 0.000 0.334 194 Y C -3.348 172.686 175.900 0.223 0.000 1.196 194 Y CA -2.618 55.596 58.100 0.189 0.000 1.059 194 Y CB 0.517 39.071 38.460 0.157 0.000 1.315 194 Y HN 0.420 nan 8.280 nan 0.000 0.455 195 P HA 0.577 nan 4.420 nan 0.000 0.292 195 P C -0.384 177.002 177.300 0.143 0.000 1.287 195 P CA 0.255 63.401 63.100 0.077 0.000 0.800 195 P CB 1.804 33.581 31.700 0.128 0.000 0.945 196 G N 1.256 110.143 108.800 0.146 0.000 2.896 196 G HA2 0.645 4.606 3.960 0.003 0.000 0.247 196 G HA3 0.645 4.606 3.960 0.003 0.000 0.247 196 G C -1.079 174.003 174.900 0.303 0.000 1.187 196 G CA -0.387 44.905 45.100 0.320 0.000 0.837 196 G HN 0.606 nan 8.290 nan 0.000 0.559 197 S N -1.323 114.629 115.700 0.421 0.000 2.697 197 S HA 0.715 5.186 4.470 0.003 0.000 0.289 197 S C -0.390 174.448 174.600 0.396 0.000 1.149 197 S CA -0.747 57.630 58.200 0.296 0.000 0.850 197 S CB 1.127 64.443 63.200 0.193 0.000 1.151 197 S HN 0.661 nan 8.310 nan 0.000 0.491 198 L N 1.674 123.025 121.223 0.214 0.000 2.514 198 L HA 0.178 4.520 4.340 0.003 0.000 0.280 198 L C 1.719 178.720 176.870 0.219 0.000 1.223 198 L CA 0.231 55.197 54.840 0.210 0.000 0.864 198 L CB 0.324 42.426 42.059 0.071 0.000 1.118 198 L HN 1.087 nan 8.230 nan 0.000 0.494 199 T N -3.233 111.497 114.554 0.293 0.000 3.086 199 T HA 0.082 4.434 4.350 0.003 0.000 0.250 199 T C 0.546 175.356 174.700 0.183 0.000 1.074 199 T CA 0.113 62.360 62.100 0.246 0.000 0.988 199 T CB -0.213 68.808 68.868 0.254 0.000 0.988 199 T HN 0.732 nan 8.240 nan 0.000 0.530 200 T N -0.940 113.585 114.554 -0.049 0.000 2.924 200 T HA 0.645 4.997 4.350 0.003 0.000 0.291 200 T C -3.353 170.781 174.700 -0.944 0.000 1.045 200 T CA -2.533 59.201 62.100 -0.609 0.000 1.015 200 T CB 1.632 70.170 68.868 -0.550 0.000 1.103 200 T HN -0.229 nan 8.240 nan 0.000 0.496 201 P HA 0.122 nan 4.420 nan 0.000 0.265 201 P C -1.721 175.000 177.300 -0.965 0.000 1.187 201 P CA -0.914 61.158 63.100 -1.714 0.000 0.766 201 P CB 0.057 30.042 31.700 -2.857 0.000 0.820 202 P HA 0.118 nan 4.420 nan 0.000 0.255 202 P C 0.207 177.295 177.300 -0.354 0.000 1.301 202 P CA 0.166 62.929 63.100 -0.561 0.000 0.817 202 P CB -0.013 31.597 31.700 -0.150 0.000 1.259 203 L N -2.709 118.317 121.223 -0.328 0.000 4.040 203 L HA -0.205 4.137 4.340 0.003 0.000 0.410 203 L C 0.301 177.150 176.870 -0.036 0.000 1.187 203 L CA 0.043 54.791 54.840 -0.153 0.000 0.956 203 L CB -2.185 39.789 42.059 -0.141 0.000 2.022 203 L HN 0.085 nan 8.230 nan 0.000 0.897 204 L N 0.795 121.994 121.223 -0.040 0.000 2.485 204 L HA -0.002 4.340 4.340 0.003 0.000 0.275 204 L C 1.248 178.129 176.870 0.019 0.000 1.207 204 L CA 0.473 55.304 54.840 -0.014 0.000 0.855 204 L CB 0.170 42.201 42.059 -0.046 0.000 1.114 204 L HN 0.146 nan 8.230 nan 0.000 0.485 205 E N 2.498 122.713 120.200 0.025 0.000 2.110 205 E HA 0.074 4.426 4.350 0.003 0.000 0.300 205 E C 0.178 176.794 176.600 0.027 0.000 1.278 205 E CA -0.230 56.200 56.400 0.051 0.000 1.365 205 E CB 0.065 29.800 29.700 0.058 0.000 1.283 205 E HN 0.724 nan 8.360 nan 0.000 0.490 206 C N -1.319 117.987 119.300 0.010 0.000 3.512 206 C HA 0.410 4.871 4.460 0.003 0.000 0.276 206 C C 0.324 175.301 174.990 -0.021 0.000 1.592 206 C CA -0.651 58.353 59.018 -0.022 0.000 1.803 206 C CB -0.932 26.762 27.740 -0.076 0.000 2.996 206 C HN 0.132 nan 8.230 nan 0.000 0.590 207 V N 1.985 121.880 119.914 -0.032 0.000 2.459 207 V HA 0.474 4.595 4.120 0.003 0.000 0.295 207 V C 0.111 176.100 176.094 -0.175 0.000 1.029 207 V CA 0.289 62.488 62.300 -0.167 0.000 0.874 207 V CB 1.809 33.408 31.823 -0.373 0.000 0.985 207 V HN 0.429 nan 8.190 nan 0.000 0.438 208 T N 4.492 118.914 114.554 -0.220 0.000 2.727 208 T HA 0.283 4.635 4.350 0.003 0.000 0.298 208 T C -0.529 173.962 174.700 -0.347 0.000 0.942 208 T CA 0.016 61.988 62.100 -0.213 0.000 0.997 208 T CB 0.052 68.808 68.868 -0.186 0.000 0.917 208 T HN 0.561 nan 8.240 nan 0.000 0.487 209 W N 3.624 124.717 121.300 -0.346 0.000 2.316 209 W HA 0.553 5.212 4.660 -0.001 0.000 0.311 209 W C -0.060 176.337 176.519 -0.203 0.000 1.217 209 W CA -0.753 56.391 57.345 -0.335 0.000 1.199 209 W CB 0.527 29.623 29.460 -0.607 0.000 1.202 209 W HN 0.465 nan 8.180 nan 0.000 0.528 210 I N 4.657 125.269 120.570 0.071 0.000 2.420 210 I HA 0.220 4.392 4.170 0.003 0.000 0.282 210 I C -0.757 175.440 176.117 0.134 0.000 1.019 210 I CA -0.800 60.520 61.300 0.033 0.000 1.130 210 I CB 0.899 38.753 38.000 -0.243 0.000 1.262 210 I HN -0.072 nan 8.210 nan 0.000 0.454 211 V N 7.021 127.088 119.914 0.255 0.000 2.370 211 V HA 0.381 4.502 4.120 0.003 0.000 0.283 211 V C 0.338 176.588 176.094 0.260 0.000 1.023 211 V CA -0.647 61.769 62.300 0.195 0.000 0.857 211 V CB 1.629 33.548 31.823 0.160 0.000 0.985 211 V HN 0.491 nan 8.190 nan 0.000 0.443 212 L N 4.284 125.560 121.223 0.088 0.000 2.426 212 L HA 0.275 4.616 4.340 0.003 0.000 0.271 212 L C 1.618 178.536 176.870 0.080 0.000 1.169 212 L CA -0.030 54.840 54.840 0.051 0.000 0.836 212 L CB 0.606 42.659 42.059 -0.009 0.000 1.112 212 L HN 0.723 nan 8.230 nan 0.000 0.465 213 K N 2.266 122.579 120.400 -0.145 0.000 2.167 213 K HA -0.056 4.265 4.320 0.003 0.000 0.203 213 K C 0.689 177.291 176.600 0.003 0.000 1.052 213 K CA 0.718 56.871 56.287 -0.223 0.000 0.956 213 K CB 0.275 32.267 32.500 -0.847 0.000 0.735 213 K HN 0.619 nan 8.250 nan 0.000 0.451 214 E N 2.124 122.287 120.200 -0.061 0.000 2.194 214 E HA 0.171 4.522 4.350 0.003 0.000 0.284 214 E C -2.418 174.201 176.600 0.032 0.000 1.035 214 E CA -2.810 53.578 56.400 -0.020 0.000 0.836 214 E CB 1.014 30.676 29.700 -0.063 0.000 1.070 214 E HN 0.092 nan 8.360 nan 0.000 0.401 215 P HA 0.174 nan 4.420 nan 0.000 0.276 215 P C -0.408 176.915 177.300 0.038 0.000 1.244 215 P CA -0.276 62.836 63.100 0.019 0.000 0.801 215 P CB 0.558 32.212 31.700 -0.076 0.000 1.006 216 I N -2.597 118.006 120.570 0.054 0.000 2.664 216 I HA 0.589 4.761 4.170 0.003 0.000 0.308 216 I C -0.025 176.136 176.117 0.074 0.000 0.984 216 I CA -0.656 60.682 61.300 0.063 0.000 1.213 216 I CB 1.619 39.665 38.000 0.077 0.000 1.379 216 I HN 0.076 nan 8.210 nan 0.000 0.501 217 S N 2.918 118.654 115.700 0.061 0.000 2.489 217 S HA 0.703 5.175 4.470 0.003 0.000 0.291 217 S C -0.411 174.211 174.600 0.037 0.000 1.151 217 S CA -0.590 57.642 58.200 0.053 0.000 1.082 217 S CB 1.183 64.408 63.200 0.042 0.000 1.019 217 S HN 0.642 nan 8.310 nan 0.000 0.492 218 V N 2.200 122.123 119.914 0.014 0.000 3.040 218 V HA 0.896 5.018 4.120 0.003 0.000 0.312 218 V C 0.005 176.068 176.094 -0.052 0.000 1.115 218 V CA -0.981 61.300 62.300 -0.032 0.000 0.998 218 V CB 1.508 33.271 31.823 -0.100 0.000 1.042 218 V HN 0.863 nan 8.190 nan 0.000 0.433 219 S N 1.004 116.662 115.700 -0.070 0.000 2.652 219 S HA 0.337 4.809 4.470 0.003 0.000 0.270 219 S C 1.348 175.891 174.600 -0.095 0.000 1.243 219 S CA 0.379 58.541 58.200 -0.063 0.000 0.999 219 S CB 1.250 64.421 63.200 -0.049 0.000 0.973 219 S HN 1.396 nan 8.310 nan 0.000 0.544 220 S N 0.630 116.288 115.700 -0.069 0.000 2.370 220 S HA -0.168 4.304 4.470 0.003 0.000 0.226 220 S C 1.599 176.139 174.600 -0.099 0.000 1.033 220 S CA 1.886 60.042 58.200 -0.075 0.000 1.011 220 S CB -0.926 62.248 63.200 -0.042 0.000 0.852 220 S HN 0.784 nan 8.310 nan 0.000 0.457 221 E N 1.271 121.421 120.200 -0.083 0.000 2.058 221 E HA -0.162 4.190 4.350 0.003 0.000 0.194 221 E C 2.336 178.857 176.600 -0.133 0.000 0.997 221 E CA 1.518 57.867 56.400 -0.085 0.000 0.801 221 E CB -0.382 29.282 29.700 -0.060 0.000 0.746 221 E HN 0.636 nan 8.360 nan 0.000 0.450 222 Q N -0.094 119.605 119.800 -0.169 0.000 2.050 222 Q HA -0.117 4.225 4.340 0.003 0.000 0.202 222 Q C 2.339 178.051 176.000 -0.479 0.000 0.980 222 Q CA 1.412 57.062 55.803 -0.255 0.000 0.840 222 Q CB -0.290 28.306 28.738 -0.237 0.000 0.898 222 Q HN 0.196 nan 8.270 nan 0.000 0.424 223 V N 0.798 120.395 119.914 -0.527 0.000 2.626 223 V HA -0.205 3.917 4.120 0.003 0.000 0.252 223 V C 2.003 177.868 176.094 -0.382 0.000 1.067 223 V CA 1.167 63.051 62.300 -0.693 0.000 1.081 223 V CB -0.215 31.354 31.823 -0.423 0.000 0.686 223 V HN 0.319 nan 8.190 nan 0.000 0.468 224 L N -0.353 120.739 121.223 -0.218 0.000 2.083 224 L HA -0.195 4.146 4.340 0.003 0.000 0.209 224 L C 2.622 179.441 176.870 -0.084 0.000 1.083 224 L CA 1.828 56.605 54.840 -0.105 0.000 0.752 224 L CB -0.504 41.512 42.059 -0.071 0.000 0.899 224 L HN 0.260 nan 8.230 nan 0.000 0.433 225 K N -0.926 119.407 120.400 -0.112 0.000 2.148 225 K HA -0.124 4.198 4.320 0.003 0.000 0.204 225 K C 2.077 178.663 176.600 -0.024 0.000 1.050 225 K CA 1.003 57.251 56.287 -0.065 0.000 0.942 225 K CB -0.173 32.284 32.500 -0.071 0.000 0.724 225 K HN 0.133 nan 8.250 nan 0.000 0.446 226 F N 1.697 121.398 119.950 -0.414 0.000 2.126 226 F HA -0.116 4.420 4.527 0.015 0.000 0.299 226 F C 2.006 177.589 175.800 -0.361 0.000 1.096 226 F CA 1.144 58.728 58.000 -0.693 0.000 1.255 226 F CB -0.629 37.538 39.000 -1.388 0.000 0.997 226 F HN -0.039 nan 8.300 nan 0.000 0.479 227 R N 0.098 120.626 120.500 0.047 0.000 2.339 227 R HA -0.050 4.292 4.340 0.003 0.000 0.199 227 R C 1.480 177.858 176.300 0.130 0.000 1.018 227 R CA 0.415 56.651 56.100 0.226 0.000 1.036 227 R CB -0.212 30.201 30.300 0.188 0.000 0.899 227 R HN 0.274 nan 8.270 nan 0.000 0.473 228 K N 0.194 120.627 120.400 0.055 0.000 2.367 228 K HA 0.162 4.484 4.320 0.003 0.000 0.194 228 K C 0.396 177.002 176.600 0.010 0.000 1.027 228 K CA -0.066 56.234 56.287 0.022 0.000 1.075 228 K CB 0.403 32.898 32.500 -0.010 0.000 0.845 228 K HN 0.047 nan 8.250 nan 0.000 0.529 229 L N 1.054 122.294 121.223 0.028 0.000 2.474 229 L HA 0.041 4.383 4.340 0.003 0.000 0.259 229 L C 0.100 176.958 176.870 -0.020 0.000 1.232 229 L CA 0.116 54.963 54.840 0.011 0.000 0.821 229 L CB 0.308 42.415 42.059 0.079 0.000 1.108 229 L HN 0.143 nan 8.230 nan 0.000 0.495 230 N N -0.708 117.972 118.700 -0.033 0.000 2.284 230 N HA 0.258 4.999 4.740 0.003 0.000 0.300 230 N C -0.093 175.407 175.510 -0.016 0.000 1.047 230 N CA -0.669 52.360 53.050 -0.035 0.000 0.821 230 N CB 1.695 40.192 38.487 0.017 0.000 1.337 230 N HN 0.344 nan 8.380 nan 0.000 0.482 231 F N 0.530 120.521 119.950 0.068 0.000 2.259 231 F HA -0.046 4.462 4.527 -0.031 0.000 0.298 231 F C 1.641 177.456 175.800 0.025 0.000 1.088 231 F CA 0.306 58.336 58.000 0.049 0.000 1.358 231 F CB -0.248 38.785 39.000 0.054 0.000 1.040 231 F HN 0.488 nan 8.300 nan 0.000 0.505 232 N N 0.765 119.590 118.700 0.208 0.000 2.424 232 N HA 0.182 4.923 4.740 0.003 0.000 0.257 232 N C 0.485 176.037 175.510 0.070 0.000 1.250 232 N CA 0.198 53.319 53.050 0.117 0.000 0.946 232 N CB 0.773 39.318 38.487 0.096 0.000 1.175 232 N HN 0.089 nan 8.380 nan 0.000 0.477 233 G N -0.600 108.226 108.800 0.044 0.000 2.572 233 G HA2 0.090 4.051 3.960 0.003 0.000 0.261 233 G HA3 0.090 4.051 3.960 0.003 0.000 0.261 233 G C -0.283 174.629 174.900 0.019 0.000 1.197 233 G CA -0.530 44.585 45.100 0.024 0.000 0.870 233 G HN 0.758 nan 8.290 nan 0.000 0.548 234 E N -0.592 119.614 120.200 0.009 0.000 2.442 234 E HA 0.309 4.661 4.350 0.003 0.000 0.262 234 E C 1.435 178.039 176.600 0.007 0.000 1.004 234 E CA 0.995 57.398 56.400 0.006 0.000 0.928 234 E CB 0.110 29.809 29.700 -0.001 0.000 0.937 234 E HN 1.011 nan 8.360 nan 0.000 0.446 235 G N 3.301 112.106 108.800 0.007 0.000 2.205 235 G HA2 -0.313 3.648 3.960 0.003 0.000 0.261 235 G HA3 -0.313 3.648 3.960 0.003 0.000 0.261 235 G C 0.187 175.094 174.900 0.010 0.000 0.980 235 G CA 0.525 45.629 45.100 0.007 0.000 0.632 235 G HN 0.590 nan 8.290 nan 0.000 0.533 236 E N 0.946 121.155 120.200 0.016 0.000 2.280 236 E HA 0.508 4.859 4.350 0.003 0.000 0.264 236 E C -2.209 174.408 176.600 0.027 0.000 1.064 236 E CA -1.950 54.462 56.400 0.021 0.000 0.900 236 E CB 0.970 30.686 29.700 0.025 0.000 1.123 236 E HN 0.114 nan 8.360 nan 0.000 0.418 237 P HA -0.025 nan 4.420 nan 0.000 0.267 237 P C -0.989 176.342 177.300 0.052 0.000 1.205 237 P CA 0.186 63.308 63.100 0.037 0.000 0.765 237 P CB 0.385 32.107 31.700 0.036 0.000 0.828 238 E N 2.679 122.909 120.200 0.051 0.000 2.351 238 E HA 0.013 4.364 4.350 0.003 0.000 0.266 238 E C -0.618 176.033 176.600 0.085 0.000 1.031 238 E CA 0.010 56.446 56.400 0.060 0.000 0.911 238 E CB 0.207 29.934 29.700 0.046 0.000 0.986 238 E HN 0.358 nan 8.360 nan 0.000 0.446 239 E N 4.945 125.215 120.200 0.118 0.000 2.186 239 E HA 0.222 4.573 4.350 0.003 0.000 0.255 239 E C -0.642 176.047 176.600 0.148 0.000 0.881 239 E CA -0.480 56.032 56.400 0.186 0.000 0.752 239 E CB 1.237 31.113 29.700 0.294 0.000 1.176 239 E HN 0.499 nan 8.360 nan 0.000 0.421 240 L N 2.848 124.129 121.223 0.097 0.000 2.456 240 L HA 0.168 4.510 4.340 0.003 0.000 0.272 240 L C 0.640 177.370 176.870 -0.232 0.000 1.189 240 L CA 0.152 54.991 54.840 -0.002 0.000 0.846 240 L CB 0.339 42.429 42.059 0.052 0.000 1.111 240 L HN 0.526 nan 8.230 nan 0.000 0.475 241 M N 5.764 125.102 119.600 -0.436 0.000 2.618 241 M HA 0.295 4.776 4.480 0.003 0.000 0.322 241 M C -0.818 175.291 176.300 -0.318 0.000 1.471 241 M CA -0.272 54.444 55.300 -0.974 0.000 1.450 241 M CB -0.157 32.123 32.600 -0.532 0.000 1.444 241 M HN 0.459 nan 8.290 nan 0.000 0.471 242 V N 0.811 120.544 119.914 -0.302 0.000 3.114 242 V HA 0.556 4.678 4.120 0.003 0.000 0.308 242 V C -0.387 175.703 176.094 -0.007 0.000 1.168 242 V CA -0.978 61.296 62.300 -0.043 0.000 1.015 242 V CB 1.975 33.898 31.823 0.167 0.000 1.050 242 V HN 0.733 nan 8.190 nan 0.000 0.433 243 D N 2.183 122.598 120.400 0.025 0.000 2.723 243 D HA -0.151 4.490 4.640 0.003 0.000 0.236 243 D C 0.239 176.360 176.300 -0.298 0.000 1.138 243 D CA 1.375 55.428 54.000 0.088 0.000 0.676 243 D CB -0.880 39.970 40.800 0.082 0.000 1.069 243 D HN 1.072 nan 8.370 nan 0.000 0.430 244 N N 0.440 118.891 118.700 -0.415 0.000 3.052 244 N HA 0.065 4.806 4.740 0.003 0.000 0.302 244 N C -0.055 175.134 175.510 -0.536 0.000 1.332 244 N CA -0.541 51.869 53.050 -1.066 0.000 1.129 244 N CB -0.461 37.579 38.487 -0.744 0.000 1.436 244 N HN 0.429 nan 8.380 nan 0.000 0.536 245 W N -0.464 120.702 121.300 -0.224 0.000 2.761 245 W HA 0.545 5.206 4.660 0.002 0.000 0.340 245 W C -0.537 176.108 176.519 0.211 0.000 1.072 245 W CA -1.055 56.342 57.345 0.087 0.000 1.215 245 W CB 0.850 30.352 29.460 0.069 0.000 1.420 245 W HN -0.130 nan 8.180 nan 0.000 0.519 246 R N 3.214 123.948 120.500 0.390 0.000 2.346 246 R HA 0.416 4.758 4.340 0.003 0.000 0.311 246 R C -2.292 174.127 176.300 0.199 0.000 0.983 246 R CA -1.610 54.585 56.100 0.158 0.000 0.880 246 R CB 1.381 31.783 30.300 0.169 0.000 1.100 246 R HN 0.090 nan 8.270 nan 0.000 0.453 247 P HA -0.041 nan 4.420 nan 0.000 0.270 247 P C -1.024 176.314 177.300 0.063 0.000 1.227 247 P CA 0.091 63.296 63.100 0.174 0.000 0.788 247 P CB 0.523 32.260 31.700 0.061 0.000 0.926 248 A N 2.168 125.015 122.820 0.045 0.000 2.511 248 A HA 0.145 4.467 4.320 0.003 0.000 0.242 248 A C 0.231 177.790 177.584 -0.041 0.000 1.069 248 A CA 0.213 52.229 52.037 -0.035 0.000 0.763 248 A CB -0.323 18.650 19.000 -0.045 0.000 1.001 248 A HN 0.379 nan 8.150 nan 0.000 0.498 249 Q N 1.070 120.835 119.800 -0.058 0.000 2.248 249 Q HA 0.481 4.823 4.340 0.003 0.000 0.263 249 Q C -2.518 173.452 176.000 -0.049 0.000 1.007 249 Q CA -2.118 53.659 55.803 -0.044 0.000 0.877 249 Q CB 0.351 29.076 28.738 -0.021 0.000 1.315 249 Q HN 0.482 nan 8.270 nan 0.000 0.454 250 P HA 0.014 nan 4.420 nan 0.000 0.268 250 P C 0.510 177.791 177.300 -0.033 0.000 1.204 250 P CA -0.190 62.889 63.100 -0.036 0.000 0.768 250 P CB 0.518 32.203 31.700 -0.025 0.000 0.842 251 L N 3.404 124.598 121.223 -0.048 0.000 2.141 251 L HA -0.122 4.219 4.340 0.003 0.000 0.209 251 L C 0.990 177.855 176.870 -0.009 0.000 1.094 251 L CA 1.591 56.400 54.840 -0.051 0.000 0.763 251 L CB -0.634 41.377 42.059 -0.079 0.000 0.908 251 L HN 0.391 nan 8.230 nan 0.000 0.437 252 K N -0.745 119.651 120.400 -0.007 0.000 1.987 252 K HA -0.342 3.980 4.320 0.003 0.000 0.206 252 K C 0.336 176.945 176.600 0.015 0.000 1.587 252 K CA 1.764 58.056 56.287 0.007 0.000 0.589 252 K CB -1.694 30.818 32.500 0.020 0.000 0.682 252 K HN 0.374 nan 8.250 nan 0.000 0.876 253 N N 2.156 120.872 118.700 0.027 0.000 3.091 253 N HA 0.101 4.842 4.740 0.003 0.000 0.301 253 N C -0.412 175.125 175.510 0.045 0.000 1.325 253 N CA 0.021 53.089 53.050 0.030 0.000 1.143 253 N CB 0.133 38.638 38.487 0.030 0.000 1.450 253 N HN 0.149 nan 8.380 nan 0.000 0.542 254 R N 0.218 120.745 120.500 0.046 0.000 2.807 254 R HA 0.381 4.723 4.340 0.003 0.000 0.276 254 R C -0.782 175.550 176.300 0.054 0.000 0.979 254 R CA -0.807 55.337 56.100 0.072 0.000 0.928 254 R CB 1.687 32.056 30.300 0.116 0.000 1.191 254 R HN 0.166 nan 8.270 nan 0.000 0.471 255 Q N 1.642 121.488 119.800 0.077 0.000 2.322 255 Q HA 0.429 4.771 4.340 0.003 0.000 0.265 255 Q C -1.009 175.053 176.000 0.103 0.000 0.985 255 Q CA -0.449 55.393 55.803 0.065 0.000 0.849 255 Q CB 1.533 30.306 28.738 0.058 0.000 1.274 255 Q HN 0.474 nan 8.270 nan 0.000 0.449 256 I N 3.480 124.092 120.570 0.070 0.000 2.395 256 I HA 0.255 4.427 4.170 0.003 0.000 0.289 256 I C -0.032 176.177 176.117 0.155 0.000 1.023 256 I CA -0.249 61.129 61.300 0.130 0.000 1.350 256 I CB 0.931 38.942 38.000 0.018 0.000 1.409 256 I HN 0.403 nan 8.210 nan 0.000 0.507 257 K N 4.743 125.271 120.400 0.213 0.000 2.208 257 K HA 0.815 5.137 4.320 0.003 0.000 0.247 257 K C -0.837 175.874 176.600 0.184 0.000 0.953 257 K CA -0.784 55.590 56.287 0.145 0.000 0.837 257 K CB 2.205 34.758 32.500 0.087 0.000 1.131 257 K HN 0.667 nan 8.250 nan 0.000 0.431 258 A N 0.570 123.406 122.820 0.027 0.000 2.350 258 A HA 0.302 4.624 4.320 0.003 0.000 0.324 258 A C 0.506 177.907 177.584 -0.304 0.000 1.118 258 A CA -0.658 51.262 52.037 -0.194 0.000 0.783 258 A CB 1.160 19.904 19.000 -0.426 0.000 1.236 258 A HN 0.757 nan 8.150 nan 0.000 0.457 259 S N 0.733 116.159 115.700 -0.456 0.000 2.603 259 S HA 0.334 4.806 4.470 0.003 0.000 0.220 259 S C 0.066 174.688 174.600 0.036 0.000 0.967 259 S CA 0.305 58.260 58.200 -0.408 0.000 0.920 259 S CB -0.869 61.691 63.200 -1.067 0.000 0.773 259 S HN 1.289 nan 8.310 nan 0.000 0.529 260 F N 0.092 120.051 119.950 0.016 0.000 2.613 260 F HA 0.816 5.345 4.527 0.002 0.000 0.310 260 F C -0.810 174.885 175.800 -0.175 0.000 1.085 260 F CA -1.412 56.554 58.000 -0.056 0.000 0.945 260 F CB 1.175 40.059 39.000 -0.193 0.000 1.298 260 F HN 0.049 nan 8.300 nan 0.000 0.455 261 K N 0.000 120.156 120.400 -0.407 0.000 2.780 261 K HA 0.000 4.322 4.320 0.003 0.000 0.191 261 K CA 0.000 55.998 56.287 -0.482 0.000 0.838 261 K CB 0.000 31.992 32.500 -0.846 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543