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 2fmz_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 0.000 175.314 175.328 -0.023 0.000 0.993 4 H CA 0.000 56.024 56.048 -0.040 0.000 1.023 4 H CB 0.000 29.674 29.762 -0.146 0.000 1.292 5 W N 4.005 124.939 121.300 -0.609 0.000 2.137 5 W HA 0.582 5.244 4.660 0.003 0.000 0.344 5 W C -0.443 175.890 176.519 -0.310 0.000 1.286 5 W CA 0.280 57.391 57.345 -0.391 0.000 1.240 5 W CB -0.021 29.075 29.460 -0.606 0.000 1.141 5 W HN 0.812 nan 8.180 nan 0.000 0.579 6 G N 1.206 110.068 108.800 0.104 0.000 2.694 6 G HA2 0.389 4.326 3.960 -0.037 0.000 0.246 6 G HA3 0.389 4.326 3.960 -0.037 0.000 0.246 6 G C -1.779 173.060 174.900 -0.102 0.000 1.205 6 G CA -0.687 44.294 45.100 -0.198 0.000 0.891 6 G HN 0.459 nan 8.290 nan 0.000 0.515 7 Y N 0.706 121.001 120.300 -0.007 0.000 2.641 7 Y HA 0.450 4.970 4.550 -0.051 0.000 0.248 7 Y C 1.524 177.376 175.900 -0.080 0.000 1.170 7 Y CA -0.211 57.885 58.100 -0.007 0.000 1.201 7 Y CB 1.026 39.467 38.460 -0.032 0.000 1.232 7 Y HN 0.652 nan 8.280 nan 0.000 0.537 8 G N 0.043 108.861 108.800 0.030 0.000 2.588 8 G HA2 0.145 4.082 3.960 -0.037 0.000 0.281 8 G HA3 0.145 4.082 3.960 -0.037 0.000 0.281 8 G C 0.852 175.771 174.900 0.032 0.000 1.236 8 G CA -0.321 44.800 45.100 0.035 0.000 0.969 8 G HN 0.086 nan 8.290 nan 0.000 0.504 9 K N -0.935 119.481 120.400 0.025 0.000 2.152 9 K HA -0.114 4.184 4.320 -0.037 0.000 0.206 9 K C 1.844 178.348 176.600 -0.160 0.000 1.048 9 K CA 1.789 58.026 56.287 -0.084 0.000 0.933 9 K CB -0.286 32.115 32.500 -0.164 0.000 0.721 9 K HN 0.623 nan 8.250 nan 0.000 0.447 10 H N -1.397 117.654 119.070 -0.032 0.000 2.622 10 H HA 0.198 4.731 4.556 -0.039 0.000 0.269 10 H C 0.212 175.221 175.328 -0.532 0.000 0.977 10 H CA 0.729 56.619 56.048 -0.264 0.000 1.179 10 H CB 0.287 29.946 29.762 -0.173 0.000 1.458 10 H HN 0.390 nan 8.280 nan 0.000 0.531 11 N N -0.530 118.117 118.700 -0.090 0.000 2.167 11 N HA 0.104 4.822 4.740 -0.037 0.000 0.234 11 N C 0.709 176.347 175.510 0.213 0.000 1.312 11 N CA 0.221 53.278 53.050 0.011 0.000 0.861 11 N CB -0.029 38.475 38.487 0.028 0.000 1.217 11 N HN 0.152 nan 8.380 nan 0.000 0.504 12 G N 1.313 110.192 108.800 0.132 0.000 2.553 12 G HA2 0.295 4.232 3.960 -0.037 0.000 0.278 12 G HA3 0.295 4.232 3.960 -0.037 0.000 0.278 12 G C -1.469 173.048 174.900 -0.638 0.000 1.349 12 G CA -1.099 43.953 45.100 -0.079 0.000 1.037 12 G HN -0.071 nan 8.290 nan 0.000 0.508 13 P HA -0.145 nan 4.420 nan 0.000 0.218 13 P C 1.421 178.217 177.300 -0.841 0.000 1.152 13 P CA 1.379 63.380 63.100 -1.832 0.000 0.857 13 P CB 0.266 31.261 31.700 -1.175 0.000 0.787 14 E N -2.223 117.686 120.200 -0.486 0.000 2.478 14 E HA -0.139 4.189 4.350 -0.037 0.000 0.198 14 E C 1.487 177.957 176.600 -0.216 0.000 1.046 14 E CA 0.815 57.031 56.400 -0.307 0.000 0.870 14 E CB -0.422 29.080 29.700 -0.329 0.000 0.818 14 E HN 0.418 nan 8.360 nan 0.000 0.527 15 H N -2.373 116.653 119.070 -0.073 0.000 2.654 15 H HA 0.012 4.547 4.556 -0.036 0.000 0.264 15 H C 0.820 176.222 175.328 0.123 0.000 0.954 15 H CA 0.237 56.306 56.048 0.035 0.000 1.199 15 H CB 0.097 29.888 29.762 0.049 0.000 1.446 15 H HN 0.266 nan 8.280 nan 0.000 0.516 16 W N 1.970 123.335 121.300 0.108 0.000 2.331 16 W HA -0.178 4.461 4.660 -0.036 0.000 0.291 16 W C 2.454 179.026 176.519 0.087 0.000 1.214 16 W CA 1.516 58.920 57.345 0.098 0.000 1.228 16 W CB -1.335 28.136 29.460 0.018 0.000 1.135 16 W HN 0.578 nan 8.180 nan 0.000 0.537 17 H N -0.767 118.461 119.070 0.264 0.000 2.489 17 H HA -0.055 4.479 4.556 -0.036 0.000 0.295 17 H C 1.853 177.233 175.328 0.087 0.000 1.082 17 H CA 1.918 58.057 56.048 0.153 0.000 1.295 17 H CB -0.636 29.171 29.762 0.075 0.000 1.380 17 H HN 0.047 nan 8.280 nan 0.000 0.548 18 K N 0.112 120.166 120.400 -0.576 0.000 2.025 18 K HA -0.112 4.185 4.320 -0.037 0.000 0.207 18 K C 1.369 177.822 176.600 -0.246 0.000 1.049 18 K CA 1.555 57.606 56.287 -0.392 0.000 0.933 18 K CB 0.106 32.406 32.500 -0.333 0.000 0.714 18 K HN 0.409 nan 8.250 nan 0.000 0.438 19 D N -0.759 119.459 120.400 -0.305 0.000 2.305 19 D HA 0.011 4.629 4.640 -0.037 0.000 0.206 19 D C -0.264 175.466 176.300 -0.950 0.000 0.974 19 D CA 0.765 54.382 54.000 -0.639 0.000 0.871 19 D CB 0.420 40.709 40.800 -0.851 0.000 0.947 19 D HN 0.040 nan 8.370 nan 0.000 0.516 20 F N -0.110 119.810 119.950 -0.051 0.000 2.686 20 F HA 0.310 4.813 4.527 -0.039 0.000 0.365 20 F C -1.854 173.957 175.800 0.019 0.000 1.196 20 F CA -2.108 55.864 58.000 -0.045 0.000 1.198 20 F CB 1.792 40.721 39.000 -0.118 0.000 1.454 20 F HN -0.256 nan 8.300 nan 0.000 0.539 21 P HA -0.232 nan 4.420 nan 0.000 0.217 21 P C 2.025 179.403 177.300 0.130 0.000 1.148 21 P CA 1.395 64.569 63.100 0.123 0.000 0.834 21 P CB 0.361 32.101 31.700 0.067 0.000 0.783 22 I N -1.315 119.330 120.570 0.126 0.000 3.010 22 I HA -0.198 3.950 4.170 -0.037 0.000 0.271 22 I C 1.728 177.910 176.117 0.107 0.000 1.293 22 I CA 0.538 61.897 61.300 0.098 0.000 1.452 22 I CB -0.172 37.876 38.000 0.079 0.000 1.082 22 I HN -0.093 nan 8.210 nan 0.000 0.484 23 A N 0.394 123.306 122.820 0.154 0.000 2.076 23 A HA -0.185 4.113 4.320 -0.037 0.000 0.220 23 A C 1.943 179.590 177.584 0.105 0.000 1.160 23 A CA 1.298 53.432 52.037 0.162 0.000 0.653 23 A CB -0.287 18.870 19.000 0.262 0.000 0.801 23 A HN 0.460 nan 8.150 nan 0.000 0.455 24 K N -0.057 120.393 120.400 0.084 0.000 2.498 24 K HA 0.235 4.533 4.320 -0.037 0.000 0.207 24 K C 0.919 177.539 176.600 0.033 0.000 1.033 24 K CA 0.065 56.371 56.287 0.031 0.000 1.138 24 K CB 0.574 33.072 32.500 -0.004 0.000 0.860 24 K HN 0.386 nan 8.250 nan 0.000 0.490 25 G N 0.925 109.756 108.800 0.051 0.000 2.583 25 G HA2 -0.049 3.888 3.960 -0.037 0.000 0.275 25 G HA3 -0.049 3.888 3.960 -0.037 0.000 0.275 25 G C 0.556 175.482 174.900 0.045 0.000 1.342 25 G CA -0.305 44.824 45.100 0.048 0.000 1.030 25 G HN 0.106 nan 8.290 nan 0.000 0.520 26 E N -0.589 119.639 120.200 0.048 0.000 2.442 26 E HA -0.006 4.322 4.350 -0.037 0.000 0.195 26 E C 1.259 177.903 176.600 0.072 0.000 1.030 26 E CA 0.317 56.747 56.400 0.050 0.000 0.869 26 E CB 0.309 30.035 29.700 0.044 0.000 0.857 26 E HN 0.647 nan 8.360 nan 0.000 0.505 27 R N 0.479 121.033 120.500 0.090 0.000 2.638 27 R HA 0.273 4.591 4.340 -0.037 0.000 0.269 27 R C -0.144 176.251 176.300 0.158 0.000 1.393 27 R CA -0.409 55.772 56.100 0.135 0.000 1.531 27 R CB 0.346 30.727 30.300 0.134 0.000 1.327 27 R HN -0.232 nan 8.270 nan 0.000 0.709 28 Q N 0.902 120.781 119.800 0.132 0.000 2.260 28 Q HA 0.417 4.735 4.340 -0.037 0.000 0.242 28 Q C -0.440 175.648 176.000 0.146 0.000 0.932 28 Q CA -0.159 55.720 55.803 0.127 0.000 0.891 28 Q CB 2.127 30.915 28.738 0.083 0.000 1.222 28 Q HN 0.365 nan 8.270 nan 0.000 0.453 29 S N 1.886 117.663 115.700 0.129 0.000 2.599 29 S HA 0.649 5.097 4.470 -0.037 0.000 0.294 29 S C -2.361 172.203 174.600 -0.060 0.000 1.094 29 S CA -1.118 57.096 58.200 0.022 0.000 0.931 29 S CB 2.126 65.335 63.200 0.015 0.000 1.093 29 S HN 0.447 nan 8.310 nan 0.000 0.488 30 P HA 0.493 nan 4.420 nan 0.000 0.289 30 P C -0.928 176.174 177.300 -0.331 0.000 1.299 30 P CA -0.399 62.330 63.100 -0.618 0.000 0.766 30 P CB 0.515 31.684 31.700 -0.885 0.000 1.226 31 V N -4.592 115.114 119.914 -0.348 0.000 3.159 31 V HA 0.553 4.651 4.120 -0.037 0.000 0.308 31 V C -0.951 175.054 176.094 -0.149 0.000 1.190 31 V CA -1.095 61.070 62.300 -0.225 0.000 1.037 31 V CB 1.461 33.066 31.823 -0.364 0.000 1.060 31 V HN 0.450 nan 8.190 nan 0.000 0.437 32 D N 0.759 121.074 120.400 -0.141 0.000 2.256 32 D HA 0.470 5.087 4.640 -0.037 0.000 0.250 32 D C -0.412 175.778 176.300 -0.183 0.000 1.093 32 D CA -0.200 53.729 54.000 -0.118 0.000 0.882 32 D CB 1.065 41.804 40.800 -0.102 0.000 1.185 32 D HN 0.658 nan 8.370 nan 0.000 0.437 33 I N 3.614 124.052 120.570 -0.220 0.000 2.287 33 I HA 0.117 4.265 4.170 -0.037 0.000 0.290 33 I C 0.200 176.099 176.117 -0.363 0.000 1.069 33 I CA -0.451 60.618 61.300 -0.386 0.000 1.237 33 I CB 0.866 38.474 38.000 -0.653 0.000 1.418 33 I HN 0.378 nan 8.210 nan 0.000 0.481 34 D N 5.791 126.037 120.400 -0.256 0.000 2.393 34 D HA 0.011 4.628 4.640 -0.037 0.000 0.232 34 D C 1.452 177.644 176.300 -0.180 0.000 1.192 34 D CA -0.073 53.830 54.000 -0.162 0.000 0.882 34 D CB 1.290 42.043 40.800 -0.078 0.000 1.038 34 D HN 0.674 nan 8.370 nan 0.000 0.499 35 T N 1.545 115.969 114.554 -0.217 0.000 2.803 35 T HA -0.214 4.113 4.350 -0.037 0.000 0.269 35 T C 1.436 176.039 174.700 -0.162 0.000 1.052 35 T CA 1.064 63.065 62.100 -0.164 0.000 1.136 35 T CB -0.216 68.573 68.868 -0.131 0.000 0.864 35 T HN 0.506 nan 8.240 nan 0.000 0.467 36 H N 0.393 119.484 119.070 0.034 0.000 2.551 36 H HA 0.198 4.732 4.556 -0.037 0.000 0.266 36 H C 1.763 177.101 175.328 0.017 0.000 0.977 36 H CA 1.204 57.272 56.048 0.034 0.000 1.163 36 H CB 0.074 29.849 29.762 0.021 0.000 1.381 36 H HN 0.468 nan 8.280 nan 0.000 0.581 37 T N -0.119 114.481 114.554 0.076 0.000 3.015 37 T HA 0.244 4.572 4.350 -0.037 0.000 0.250 37 T C 1.153 175.868 174.700 0.025 0.000 1.057 37 T CA 0.186 62.311 62.100 0.041 0.000 1.066 37 T CB 0.231 69.104 68.868 0.008 0.000 0.959 37 T HN 0.299 nan 8.240 nan 0.000 0.488 38 A N 2.175 125.006 122.820 0.017 0.000 2.462 38 A HA 0.480 4.777 4.320 -0.037 0.000 0.243 38 A C 0.359 177.974 177.584 0.051 0.000 1.076 38 A CA -0.060 52.005 52.037 0.048 0.000 0.773 38 A CB 0.287 19.350 19.000 0.105 0.000 1.010 38 A HN 0.143 nan 8.150 nan 0.000 0.493 39 K N 2.047 122.471 120.400 0.040 0.000 2.270 39 K HA 0.284 4.582 4.320 -0.037 0.000 0.255 39 K C -1.343 175.254 176.600 -0.005 0.000 0.936 39 K CA -0.621 55.680 56.287 0.023 0.000 0.809 39 K CB 1.207 33.719 32.500 0.020 0.000 1.131 39 K HN 0.675 nan 8.250 nan 0.000 0.427 40 Y N 2.763 122.982 120.300 -0.135 0.000 2.620 40 Y HA 0.011 4.539 4.550 -0.037 0.000 0.330 40 Y C -0.370 175.467 175.900 -0.104 0.000 1.186 40 Y CA 0.294 58.284 58.100 -0.183 0.000 1.467 40 Y CB 0.499 38.858 38.460 -0.170 0.000 1.262 40 Y HN 0.494 nan 8.280 nan 0.000 0.550 41 D N 8.229 128.165 120.400 -0.773 0.000 2.453 41 D HA 0.306 4.924 4.640 -0.037 0.000 0.238 41 D C -2.218 173.570 176.300 -0.854 0.000 1.088 41 D CA -2.401 51.227 54.000 -0.619 0.000 0.854 41 D CB 1.855 42.489 40.800 -0.276 0.000 1.076 41 D HN 0.348 nan 8.370 nan 0.000 0.533 42 P HA -0.093 nan 4.420 nan 0.000 0.222 42 P C 1.216 178.394 177.300 -0.204 0.000 1.147 42 P CA 0.776 63.613 63.100 -0.439 0.000 0.790 42 P CB 0.263 31.847 31.700 -0.193 0.000 0.780 43 S N -1.394 114.201 115.700 -0.175 0.000 2.522 43 S HA -0.007 4.441 4.470 -0.037 0.000 0.227 43 S C 0.814 175.377 174.600 -0.062 0.000 0.986 43 S CA 0.139 58.286 58.200 -0.088 0.000 0.929 43 S CB -1.208 61.953 63.200 -0.065 0.000 0.769 43 S HN 0.044 nan 8.310 nan 0.000 0.529 44 L N 2.428 123.600 121.223 -0.086 0.000 2.462 44 L HA 0.208 4.526 4.340 -0.037 0.000 0.272 44 L C 0.547 177.426 176.870 0.016 0.000 1.166 44 L CA -0.080 54.753 54.840 -0.012 0.000 0.880 44 L CB 0.429 42.488 42.059 0.000 0.000 1.142 44 L HN 0.184 nan 8.230 nan 0.000 0.473 45 K N 4.129 124.549 120.400 0.033 0.000 2.102 45 K HA 0.357 4.654 4.320 -0.037 0.000 0.244 45 K C -2.269 174.364 176.600 0.055 0.000 1.021 45 K CA -1.684 54.620 56.287 0.029 0.000 0.913 45 K CB 0.182 32.687 32.500 0.009 0.000 1.062 45 K HN 0.281 nan 8.250 nan 0.000 0.485 46 P HA -0.012 nan 4.420 nan 0.000 0.268 46 P C -0.746 176.570 177.300 0.027 0.000 1.205 46 P CA -0.039 63.088 63.100 0.045 0.000 0.771 46 P CB 0.444 32.154 31.700 0.017 0.000 0.858 47 L N 2.520 123.774 121.223 0.051 0.000 2.367 47 L HA 0.297 4.615 4.340 -0.037 0.000 0.275 47 L C 0.137 176.953 176.870 -0.090 0.000 1.129 47 L CA 0.039 54.853 54.840 -0.045 0.000 0.839 47 L CB 0.594 42.624 42.059 -0.048 0.000 1.133 47 L HN 0.314 nan 8.230 nan 0.000 0.453 48 S N 4.308 119.923 115.700 -0.141 0.000 2.566 48 S HA 0.479 4.927 4.470 -0.037 0.000 0.324 48 S C -0.805 173.658 174.600 -0.228 0.000 1.081 48 S CA -0.613 57.497 58.200 -0.149 0.000 1.105 48 S CB 1.008 64.141 63.200 -0.112 0.000 0.981 48 S HN 0.402 nan 8.310 nan 0.000 0.464 49 V N 5.368 125.118 119.914 -0.273 0.000 2.293 49 V HA 0.412 4.510 4.120 -0.037 0.000 0.275 49 V C -0.159 175.686 176.094 -0.415 0.000 1.021 49 V CA -0.551 61.472 62.300 -0.463 0.000 0.815 49 V CB 1.158 32.657 31.823 -0.540 0.000 1.025 49 V HN 0.874 nan 8.190 nan 0.000 0.448 50 S N 5.023 120.531 115.700 -0.320 0.000 2.475 50 S HA 0.425 4.873 4.470 -0.037 0.000 0.249 50 S C -0.125 174.502 174.600 0.045 0.000 1.298 50 S CA -0.373 57.750 58.200 -0.128 0.000 1.125 50 S CB 0.070 63.235 63.200 -0.058 0.000 1.054 50 S HN 0.642 nan 8.310 nan 0.000 0.484 51 Y N 1.684 121.969 120.300 -0.024 0.000 2.555 51 Y HA 0.104 4.633 4.550 -0.035 0.000 0.259 51 Y C 1.832 177.732 175.900 0.001 0.000 1.179 51 Y CA -1.508 56.582 58.100 -0.017 0.000 1.230 51 Y CB -0.360 38.086 38.460 -0.024 0.000 1.146 51 Y HN 0.561 nan 8.280 nan 0.000 0.526 52 D N -0.530 119.951 120.400 0.136 0.000 2.149 52 D HA -0.188 4.430 4.640 -0.037 0.000 0.198 52 D C 0.915 177.261 176.300 0.076 0.000 0.990 52 D CA 1.197 55.245 54.000 0.081 0.000 0.839 52 D CB 0.021 40.847 40.800 0.043 0.000 0.948 52 D HN 0.244 nan 8.370 nan 0.000 0.460 53 Q N 0.353 120.204 119.800 0.085 0.000 2.246 53 Q HA 0.360 4.678 4.340 -0.037 0.000 0.202 53 Q C 0.234 176.296 176.000 0.104 0.000 0.883 53 Q CA -0.194 55.656 55.803 0.077 0.000 0.952 53 Q CB 0.648 29.423 28.738 0.062 0.000 1.078 53 Q HN 0.354 nan 8.270 nan 0.000 0.493 54 A N 1.160 124.058 122.820 0.129 0.000 2.565 54 A HA 0.203 4.500 4.320 -0.037 0.000 0.237 54 A C 0.068 177.803 177.584 0.250 0.000 1.053 54 A CA 0.580 52.729 52.037 0.187 0.000 0.755 54 A CB 0.202 19.286 19.000 0.141 0.000 0.980 54 A HN 0.104 nan 8.150 nan 0.000 0.506 55 T N 2.624 117.377 114.554 0.331 0.000 2.991 55 T HA 0.427 4.755 4.350 -0.037 0.000 0.347 55 T C 0.223 174.980 174.700 0.095 0.000 1.122 55 T CA -0.017 62.196 62.100 0.187 0.000 1.062 55 T CB 0.396 69.335 68.868 0.119 0.000 1.043 55 T HN 0.954 nan 8.240 nan 0.000 0.491 56 S N 2.943 118.559 115.700 -0.141 0.000 2.592 56 S HA 0.544 4.992 4.470 -0.037 0.000 0.271 56 S C 0.771 175.212 174.600 -0.266 0.000 1.326 56 S CA -0.731 57.106 58.200 -0.605 0.000 1.024 56 S CB 0.894 63.781 63.200 -0.523 0.000 0.921 56 S HN 0.591 nan 8.310 nan 0.000 0.527 57 L N 0.014 121.089 121.223 -0.247 0.000 2.746 57 L HA 0.491 4.809 4.340 -0.037 0.000 0.230 57 L C 0.987 177.826 176.870 -0.051 0.000 1.034 57 L CA -0.110 54.668 54.840 -0.105 0.000 0.922 57 L CB 0.290 42.307 42.059 -0.068 0.000 1.496 57 L HN 0.732 nan 8.230 nan 0.000 0.498 58 R N 0.126 120.587 120.500 -0.064 0.000 2.692 58 R HA 0.543 4.861 4.340 -0.037 0.000 0.269 58 R C -2.128 174.118 176.300 -0.090 0.000 1.030 58 R CA -0.574 55.510 56.100 -0.027 0.000 0.882 58 R CB 2.827 33.098 30.300 -0.049 0.000 1.250 58 R HN -0.011 nan 8.270 nan 0.000 0.465 59 I N 3.560 124.045 120.570 -0.141 0.000 2.465 59 I HA 0.454 4.602 4.170 -0.037 0.000 0.291 59 I C -1.715 174.295 176.117 -0.178 0.000 1.014 59 I CA -1.082 60.056 61.300 -0.271 0.000 1.093 59 I CB 1.718 39.352 38.000 -0.611 0.000 1.267 59 I HN 0.576 nan 8.210 nan 0.000 0.431 60 L N 8.153 129.306 121.223 -0.116 0.000 2.386 60 L HA 0.531 4.849 4.340 -0.037 0.000 0.271 60 L C -1.138 175.712 176.870 -0.034 0.000 0.993 60 L CA -0.286 54.506 54.840 -0.080 0.000 0.819 60 L CB 1.731 43.747 42.059 -0.073 0.000 1.294 60 L HN 0.588 nan 8.230 nan 0.000 0.414 61 N N 2.771 121.444 118.700 -0.046 0.000 2.437 61 N HA 0.135 4.853 4.740 -0.037 0.000 0.243 61 N C -0.279 175.192 175.510 -0.064 0.000 1.041 61 N CA -0.208 52.833 53.050 -0.016 0.000 0.940 61 N CB 0.647 39.120 38.487 -0.024 0.000 1.133 61 N HN 0.801 nan 8.380 nan 0.000 0.506 62 N N 2.899 121.517 118.700 -0.136 0.000 2.268 62 N HA 0.160 4.878 4.740 -0.037 0.000 0.204 62 N C 1.046 176.426 175.510 -0.216 0.000 1.124 62 N CA 0.245 53.169 53.050 -0.210 0.000 0.838 62 N CB 0.154 38.450 38.487 -0.318 0.000 0.994 62 N HN 0.624 nan 8.380 nan 0.000 0.489 63 G N 0.383 109.127 108.800 -0.093 0.000 2.199 63 G HA2 -0.345 3.593 3.960 -0.037 0.000 0.254 63 G HA3 -0.345 3.593 3.960 -0.037 0.000 0.254 63 G C 0.520 175.559 174.900 0.231 0.000 0.982 63 G CA 0.692 45.818 45.100 0.043 0.000 0.632 63 G HN 0.796 nan 8.290 nan 0.000 0.529 64 H N -1.955 117.257 119.070 0.236 0.000 3.787 64 H HA 0.770 5.324 4.556 -0.004 0.000 0.262 64 H C 0.564 176.066 175.328 0.290 0.000 1.181 64 H CA 0.921 57.201 56.048 0.387 0.000 1.159 64 H CB -0.100 29.817 29.762 0.257 0.000 1.563 64 H HN 1.521 nan 8.280 nan 0.000 0.699 65 A N 0.336 123.191 122.820 0.057 0.000 2.375 65 A HA 0.483 4.780 4.320 -0.037 0.000 0.299 65 A C -1.972 175.662 177.584 0.085 0.000 1.044 65 A CA -0.562 51.527 52.037 0.087 0.000 0.585 65 A CB 0.065 19.107 19.000 0.069 0.000 1.438 65 A HN 0.503 nan 8.150 nan 0.000 0.574 66 F N 0.157 120.181 119.950 0.124 0.000 2.507 66 F HA 0.760 5.251 4.527 -0.059 0.000 0.325 66 F C -0.568 175.234 175.800 0.002 0.000 1.116 66 F CA -0.914 57.072 58.000 -0.023 0.000 0.930 66 F CB 1.263 40.193 39.000 -0.117 0.000 1.146 66 F HN 0.494 nan 8.300 nan 0.000 0.447 67 N N 2.269 121.010 118.700 0.068 0.000 2.421 67 N HA 0.524 5.242 4.740 -0.037 0.000 0.285 67 N C -1.504 173.926 175.510 -0.133 0.000 1.027 67 N CA -0.946 52.090 53.050 -0.024 0.000 0.918 67 N CB 2.446 40.912 38.487 -0.035 0.000 1.152 67 N HN 0.448 nan 8.380 nan 0.000 0.485 68 V N 2.755 122.441 119.914 -0.379 0.000 2.348 68 V HA 0.134 4.232 4.120 -0.037 0.000 0.270 68 V C -0.025 175.848 176.094 -0.369 0.000 1.037 68 V CA -0.432 61.522 62.300 -0.577 0.000 0.872 68 V CB 0.540 31.576 31.823 -1.310 0.000 1.002 68 V HN 0.656 nan 8.190 nan 0.000 0.464 69 E N 4.396 124.440 120.200 -0.260 0.000 2.277 69 E HA 0.597 4.925 4.350 -0.037 0.000 0.274 69 E C -1.260 175.174 176.600 -0.277 0.000 1.022 69 E CA -0.333 55.997 56.400 -0.118 0.000 0.853 69 E CB 1.492 31.143 29.700 -0.081 0.000 1.086 69 E HN 0.476 nan 8.360 nan 0.000 0.397 70 F N 0.470 120.419 119.950 -0.002 0.000 2.579 70 F HA 0.172 4.677 4.527 -0.037 0.000 0.324 70 F C 0.097 175.928 175.800 0.050 0.000 1.058 70 F CA -1.183 56.837 58.000 0.033 0.000 0.944 70 F CB 1.391 40.409 39.000 0.029 0.000 1.245 70 F HN 0.327 nan 8.300 nan 0.000 0.477 71 D N 1.345 121.879 120.400 0.223 0.000 2.352 71 D HA 0.112 4.729 4.640 -0.037 0.000 0.245 71 D C -0.221 176.201 176.300 0.202 0.000 1.224 71 D CA -0.250 53.849 54.000 0.165 0.000 0.879 71 D CB 0.320 41.188 40.800 0.113 0.000 1.057 71 D HN 0.483 nan 8.370 nan 0.000 0.491 72 D N 1.371 121.909 120.400 0.229 0.000 2.643 72 D HA -0.026 4.592 4.640 -0.037 0.000 0.244 72 D C 0.671 177.145 176.300 0.289 0.000 1.257 72 D CA -0.263 53.900 54.000 0.271 0.000 0.831 72 D CB -0.312 40.753 40.800 0.442 0.000 1.043 72 D HN 0.210 nan 8.370 nan 0.000 0.488 73 S N -1.090 114.728 115.700 0.197 0.000 2.603 73 S HA 0.057 4.505 4.470 -0.037 0.000 0.220 73 S C 0.639 175.320 174.600 0.136 0.000 0.967 73 S CA -0.048 58.256 58.200 0.172 0.000 0.920 73 S CB -0.054 63.216 63.200 0.118 0.000 0.773 73 S HN 0.323 nan 8.310 nan 0.000 0.529 74 Q N -0.131 119.735 119.800 0.110 0.000 2.630 74 Q HA 0.314 4.632 4.340 -0.037 0.000 0.295 74 Q C -1.977 174.042 176.000 0.031 0.000 0.944 74 Q CA -0.928 54.913 55.803 0.063 0.000 0.766 74 Q CB 0.902 29.673 28.738 0.055 0.000 1.471 74 Q HN 0.078 nan 8.270 nan 0.000 0.416 75 D N 1.781 122.181 120.400 -0.000 0.000 2.416 75 D HA 0.086 4.703 4.640 -0.037 0.000 0.240 75 D C 0.105 176.414 176.300 0.015 0.000 1.250 75 D CA 0.454 54.441 54.000 -0.021 0.000 0.967 75 D CB 0.648 41.424 40.800 -0.039 0.000 1.059 75 D HN 0.333 nan 8.370 nan 0.000 0.512 76 K N 0.400 120.823 120.400 0.037 0.000 2.350 76 K HA 0.237 4.534 4.320 -0.037 0.000 0.196 76 K C 0.482 177.131 176.600 0.083 0.000 1.084 76 K CA 0.102 56.427 56.287 0.063 0.000 0.967 76 K CB 1.046 33.598 32.500 0.087 0.000 0.950 76 K HN 0.182 nan 8.250 nan 0.000 0.512 77 A N 1.950 124.818 122.820 0.081 0.000 2.457 77 A HA 0.497 4.795 4.320 -0.037 0.000 0.283 77 A C -0.625 177.068 177.584 0.182 0.000 1.166 77 A CA -0.672 51.459 52.037 0.156 0.000 0.740 77 A CB 0.781 19.765 19.000 -0.028 0.000 1.181 77 A HN 0.002 nan 8.150 nan 0.000 0.446 78 V N 0.366 120.386 119.914 0.177 0.000 3.001 78 V HA 0.926 5.024 4.120 -0.037 0.000 0.314 78 V C -1.026 175.066 176.094 -0.002 0.000 1.099 78 V CA -1.040 61.318 62.300 0.097 0.000 0.989 78 V CB 1.750 33.571 31.823 -0.002 0.000 1.040 78 V HN 0.992 nan 8.190 nan 0.000 0.434 79 L N 3.259 124.423 121.223 -0.098 0.000 2.362 79 L HA 0.887 5.205 4.340 -0.037 0.000 0.275 79 L C -0.335 176.416 176.870 -0.197 0.000 0.998 79 L CA -0.002 54.658 54.840 -0.300 0.000 0.820 79 L CB 1.459 43.096 42.059 -0.703 0.000 1.270 79 L HN 1.105 nan 8.230 nan 0.000 0.415 80 K N 3.045 123.329 120.400 -0.194 0.000 2.507 80 K HA 0.938 5.236 4.320 -0.037 0.000 0.284 80 K C -0.133 176.380 176.600 -0.145 0.000 1.038 80 K CA -0.621 55.593 56.287 -0.122 0.000 0.903 80 K CB 0.886 33.349 32.500 -0.062 0.000 1.531 80 K HN 0.999 nan 8.250 nan 0.000 0.430 81 G N -0.605 108.137 108.800 -0.096 0.000 2.642 81 G HA2 0.168 4.106 3.960 -0.037 0.000 0.231 81 G HA3 0.168 4.106 3.960 -0.037 0.000 0.231 81 G C 0.590 175.431 174.900 -0.098 0.000 1.338 81 G CA 0.390 45.443 45.100 -0.077 0.000 0.883 81 G HN 1.817 nan 8.290 nan 0.000 0.570 82 G N -0.833 107.946 108.800 -0.035 0.000 2.583 82 G HA2 -0.064 3.873 3.960 -0.037 0.000 0.292 82 G HA3 -0.064 3.873 3.960 -0.037 0.000 0.292 82 G C -0.340 174.566 174.900 0.010 0.000 1.203 82 G CA 1.667 46.779 45.100 0.021 0.000 0.987 82 G HN 1.591 nan 8.290 nan 0.000 0.554 83 P HA 0.238 nan 4.420 nan 0.000 0.255 83 P C 0.710 177.973 177.300 -0.060 0.000 1.248 83 P CA 0.288 63.379 63.100 -0.016 0.000 0.807 83 P CB 0.022 31.726 31.700 0.007 0.000 1.150 84 L N 0.712 121.865 121.223 -0.117 0.000 2.371 84 L HA 0.335 4.652 4.340 -0.037 0.000 0.272 84 L C 0.331 177.207 176.870 0.009 0.000 1.124 84 L CA -0.233 54.547 54.840 -0.100 0.000 0.816 84 L CB 0.411 42.314 42.059 -0.260 0.000 1.129 84 L HN -0.224 nan 8.230 nan 0.000 0.448 85 D N 2.607 123.063 120.400 0.093 0.000 2.381 85 D HA 0.542 5.160 4.640 -0.037 0.000 0.235 85 D C 0.461 176.819 176.300 0.097 0.000 1.068 85 D CA 0.367 54.408 54.000 0.068 0.000 0.832 85 D CB 1.973 42.800 40.800 0.047 0.000 1.101 85 D HN 0.780 nan 8.370 nan 0.000 0.515 86 G N 2.249 111.072 108.800 0.039 0.000 2.548 86 G HA2 -0.157 3.780 3.960 -0.037 0.000 0.208 86 G HA3 -0.157 3.780 3.960 -0.037 0.000 0.208 86 G C -0.618 174.299 174.900 0.028 0.000 1.308 86 G CA -0.769 44.323 45.100 -0.012 0.000 0.924 86 G HN 0.453 nan 8.290 nan 0.000 0.540 87 T N 0.676 115.186 114.554 -0.073 0.000 2.807 87 T HA 0.639 4.966 4.350 -0.037 0.000 0.279 87 T C -1.283 173.323 174.700 -0.157 0.000 0.993 87 T CA -0.079 61.989 62.100 -0.053 0.000 0.970 87 T CB 1.363 70.164 68.868 -0.112 0.000 0.950 87 T HN 0.521 nan 8.240 nan 0.000 0.441 88 Y N 1.712 121.899 120.300 -0.188 0.000 2.341 88 Y HA 0.491 5.018 4.550 -0.039 0.000 0.338 88 Y C 0.757 176.539 175.900 -0.197 0.000 0.965 88 Y CA -1.120 56.863 58.100 -0.194 0.000 1.108 88 Y CB 1.279 39.661 38.460 -0.131 0.000 1.180 88 Y HN 0.340 nan 8.280 nan 0.000 0.458 89 R N 2.653 122.955 120.500 -0.330 0.000 2.312 89 R HA 0.378 4.695 4.340 -0.037 0.000 0.311 89 R C -0.958 175.262 176.300 -0.134 0.000 1.004 89 R CA -1.157 54.744 56.100 -0.332 0.000 0.902 89 R CB 1.256 31.114 30.300 -0.736 0.000 1.073 89 R HN 0.544 nan 8.270 nan 0.000 0.457 90 L N 4.527 125.744 121.223 -0.010 0.000 2.477 90 L HA 0.073 4.391 4.340 -0.037 0.000 0.272 90 L C 0.608 177.435 176.870 -0.071 0.000 1.157 90 L CA 0.824 55.510 54.840 -0.256 0.000 0.889 90 L CB 0.426 42.207 42.059 -0.462 0.000 1.158 90 L HN 0.796 nan 8.230 nan 0.000 0.473 91 I N 2.781 123.376 120.570 0.041 0.000 3.616 91 I HA 0.178 4.325 4.170 -0.037 0.000 0.296 91 I C -0.289 175.941 176.117 0.189 0.000 1.226 91 I CA 0.118 61.545 61.300 0.212 0.000 1.394 91 I CB 0.246 38.425 38.000 0.298 0.000 1.171 91 I HN 0.905 nan 8.210 nan 0.000 0.442 92 Q N 0.427 120.303 119.800 0.126 0.000 2.776 92 Q HA 0.354 4.671 4.340 -0.037 0.000 0.289 92 Q C -1.319 174.800 176.000 0.198 0.000 0.912 92 Q CA -0.831 55.093 55.803 0.201 0.000 0.789 92 Q CB 1.064 29.860 28.738 0.098 0.000 1.498 92 Q HN 0.156 nan 8.270 nan 0.000 0.408 93 F N -1.051 119.008 119.950 0.181 0.000 2.613 93 F HA 0.945 5.454 4.527 -0.031 0.000 0.314 93 F C -0.884 174.919 175.800 0.006 0.000 1.075 93 F CA -0.571 57.434 58.000 0.007 0.000 0.945 93 F CB 1.941 40.901 39.000 -0.068 0.000 1.310 93 F HN 0.897 nan 8.300 nan 0.000 0.467 94 H N -0.604 118.566 119.070 0.168 0.000 2.948 94 H HA 0.634 5.172 4.556 -0.031 0.000 0.315 94 H C -2.267 172.915 175.328 -0.243 0.000 1.360 94 H CA -1.105 54.899 56.048 -0.073 0.000 1.125 94 H CB 1.687 31.413 29.762 -0.060 0.000 1.844 94 H HN 0.653 nan 8.280 nan 0.000 0.529 95 F N -0.343 119.583 119.950 -0.040 0.000 2.631 95 F HA 0.514 5.014 4.527 -0.044 0.000 0.328 95 F C 0.110 175.974 175.800 0.107 0.000 1.067 95 F CA -0.671 57.404 58.000 0.125 0.000 0.969 95 F CB 1.790 41.022 39.000 0.388 0.000 1.332 95 F HN 0.420 nan 8.300 nan 0.000 0.490 96 H N -0.061 119.389 119.070 0.633 0.000 2.667 96 H HA 0.351 4.888 4.556 -0.032 0.000 0.353 96 H C -1.561 174.108 175.328 0.567 0.000 1.072 96 H CA -0.905 55.379 56.048 0.392 0.000 1.214 96 H CB 2.083 32.026 29.762 0.302 0.000 1.600 96 H HN 0.808 nan 8.280 nan 0.000 0.527 97 W N 1.694 123.238 121.300 0.407 0.000 3.042 97 W HA 0.693 5.320 4.660 -0.055 0.000 0.342 97 W C -0.711 176.000 176.519 0.320 0.000 1.240 97 W CA -1.309 56.219 57.345 0.305 0.000 1.166 97 W CB 0.490 30.131 29.460 0.301 0.000 1.469 97 W HN 0.679 nan 8.180 nan 0.000 0.579 98 G N -0.231 108.831 108.800 0.436 0.000 2.705 98 G HA2 0.426 4.364 3.960 -0.037 0.000 0.299 98 G HA3 0.426 4.364 3.960 -0.037 0.000 0.299 98 G C 0.178 175.301 174.900 0.370 0.000 1.315 98 G CA -0.415 44.904 45.100 0.366 0.000 1.045 98 G HN 0.930 nan 8.290 nan 0.000 0.517 99 S N -1.582 114.294 115.700 0.294 0.000 2.524 99 S HA 0.351 4.798 4.470 -0.037 0.000 0.216 99 S C 0.557 175.262 174.600 0.176 0.000 0.987 99 S CA -0.061 58.279 58.200 0.234 0.000 0.909 99 S CB -0.281 63.039 63.200 0.201 0.000 0.781 99 S HN 0.310 nan 8.310 nan 0.000 0.521 100 L N 0.675 121.994 121.223 0.160 0.000 2.415 100 L HA 0.467 4.785 4.340 -0.037 0.000 0.256 100 L C -0.213 176.705 176.870 0.081 0.000 1.010 100 L CA -0.919 53.983 54.840 0.103 0.000 0.826 100 L CB 1.672 43.783 42.059 0.086 0.000 1.405 100 L HN -0.167 nan 8.230 nan 0.000 0.410 101 D N 1.278 121.706 120.400 0.048 0.000 2.263 101 D HA -0.093 4.524 4.640 -0.037 0.000 0.208 101 D C 1.698 177.997 176.300 -0.000 0.000 0.971 101 D CA 1.344 55.360 54.000 0.027 0.000 0.867 101 D CB 0.100 40.907 40.800 0.012 0.000 0.929 101 D HN 0.846 nan 8.370 nan 0.000 0.492 102 G N 0.196 108.990 108.800 -0.010 0.000 2.848 102 G HA2 -0.047 3.890 3.960 -0.037 0.000 0.208 102 G HA3 -0.047 3.890 3.960 -0.037 0.000 0.208 102 G C 0.524 175.368 174.900 -0.094 0.000 1.152 102 G CA 0.076 45.146 45.100 -0.051 0.000 0.789 102 G HN 0.378 nan 8.290 nan 0.000 0.531 103 Q N -3.546 116.198 119.800 -0.095 0.000 2.575 103 Q HA 0.582 4.899 4.340 -0.037 0.000 0.290 103 Q C 0.078 175.904 176.000 -0.291 0.000 0.963 103 Q CA -0.491 55.154 55.803 -0.263 0.000 0.783 103 Q CB 1.386 30.029 28.738 -0.160 0.000 1.467 103 Q HN 0.407 nan 8.270 nan 0.000 0.402 104 G N 0.559 108.906 108.800 -0.754 0.000 3.211 104 G HA2 -0.168 3.770 3.960 -0.037 0.000 0.202 104 G HA3 -0.168 3.770 3.960 -0.037 0.000 0.202 104 G C 0.073 174.791 174.900 -0.304 0.000 1.035 104 G CA 0.089 44.907 45.100 -0.469 0.000 0.846 104 G HN 1.160 nan 8.290 nan 0.000 0.464 105 S N 0.459 116.044 115.700 -0.192 0.000 2.603 105 S HA 0.612 5.060 4.470 -0.037 0.000 0.268 105 S C 0.827 175.440 174.600 0.021 0.000 1.317 105 S CA 0.623 58.891 58.200 0.113 0.000 1.012 105 S CB 2.089 65.508 63.200 0.365 0.000 0.926 105 S HN 0.380 nan 8.310 nan 0.000 0.539 106 E N 0.532 120.846 120.200 0.190 0.000 2.110 106 E HA 0.049 4.376 4.350 -0.037 0.000 0.193 106 E C -0.108 176.503 176.600 0.019 0.000 0.950 106 E CA 0.412 56.879 56.400 0.112 0.000 0.840 106 E CB -0.161 29.549 29.700 0.018 0.000 0.809 106 E HN 0.768 nan 8.360 nan 0.000 0.465 107 H N 0.681 119.878 119.070 0.211 0.000 2.615 107 H HA 0.147 4.680 4.556 -0.038 0.000 0.363 107 H C 0.025 175.514 175.328 0.268 0.000 1.148 107 H CA 0.465 56.637 56.048 0.206 0.000 1.401 107 H CB 0.972 30.892 29.762 0.263 0.000 1.461 107 H HN 0.021 nan 8.280 nan 0.000 0.588 108 T N -1.021 113.654 114.554 0.202 0.000 2.906 108 T HA 0.594 4.921 4.350 -0.037 0.000 0.295 108 T C -0.897 173.776 174.700 -0.044 0.000 1.075 108 T CA -1.029 61.083 62.100 0.020 0.000 1.005 108 T CB 1.235 70.067 68.868 -0.060 0.000 1.136 108 T HN 0.270 nan 8.240 nan 0.000 0.498 109 V N 2.419 122.247 119.914 -0.145 0.000 2.350 109 V HA 0.353 4.451 4.120 -0.037 0.000 0.285 109 V C -0.427 175.573 176.094 -0.157 0.000 1.014 109 V CA -0.623 61.569 62.300 -0.181 0.000 0.831 109 V CB 0.681 32.444 31.823 -0.101 0.000 1.000 109 V HN 1.115 nan 8.190 nan 0.000 0.433 110 D N 4.772 125.082 120.400 -0.150 0.000 2.708 110 D HA -0.179 4.439 4.640 -0.037 0.000 0.236 110 D C 1.072 177.318 176.300 -0.091 0.000 1.146 110 D CA 0.910 54.854 54.000 -0.093 0.000 0.662 110 D CB -0.438 40.332 40.800 -0.051 0.000 1.059 110 D HN 0.805 nan 8.370 nan 0.000 0.428 111 K N -2.584 117.754 120.400 -0.103 0.000 3.547 111 K HA -0.253 4.045 4.320 -0.037 0.000 0.309 111 K C 0.553 177.072 176.600 -0.135 0.000 1.324 111 K CA 1.287 57.516 56.287 -0.098 0.000 0.988 111 K CB -1.246 31.211 32.500 -0.071 0.000 1.261 111 K HN 0.589 nan 8.250 nan 0.000 0.444 112 K N 2.342 122.631 120.400 -0.184 0.000 2.322 112 K HA 0.130 4.428 4.320 -0.037 0.000 0.283 112 K C -0.416 175.974 176.600 -0.349 0.000 1.042 112 K CA 0.110 56.228 56.287 -0.281 0.000 0.958 112 K CB 0.513 32.792 32.500 -0.367 0.000 0.984 112 K HN -0.023 nan 8.250 nan 0.000 0.473 113 K N 3.456 123.653 120.400 -0.339 0.000 2.159 113 K HA 0.198 4.496 4.320 -0.037 0.000 0.266 113 K C -0.913 175.465 176.600 -0.369 0.000 0.975 113 K CA -0.622 55.479 56.287 -0.311 0.000 0.865 113 K CB 0.952 33.270 32.500 -0.303 0.000 1.087 113 K HN 0.392 nan 8.250 nan 0.000 0.446 114 Y N -0.035 120.140 120.300 -0.208 0.000 2.458 114 Y HA 0.185 4.712 4.550 -0.038 0.000 0.322 114 Y C 1.397 177.264 175.900 -0.056 0.000 1.259 114 Y CA -0.128 57.902 58.100 -0.116 0.000 1.302 114 Y CB 1.150 39.574 38.460 -0.061 0.000 1.314 114 Y HN 0.743 nan 8.280 nan 0.000 0.509 115 A N 0.906 123.835 122.820 0.182 0.000 2.015 115 A HA 0.352 4.649 4.320 -0.037 0.000 0.219 115 A C 0.764 178.459 177.584 0.184 0.000 1.163 115 A CA 1.636 53.744 52.037 0.118 0.000 0.646 115 A CB -0.539 18.513 19.000 0.086 0.000 0.806 115 A HN 0.767 nan 8.150 nan 0.000 0.448 116 A N -1.823 121.156 122.820 0.265 0.000 2.540 116 A HA 0.658 4.955 4.320 -0.037 0.000 0.291 116 A C -1.061 176.767 177.584 0.407 0.000 1.083 116 A CA -0.187 52.069 52.037 0.366 0.000 0.650 116 A CB 0.654 19.881 19.000 0.378 0.000 1.292 116 A HN 0.225 nan 8.150 nan 0.000 0.435 117 E N -0.060 120.404 120.200 0.441 0.000 2.304 117 E HA 0.505 4.833 4.350 -0.037 0.000 0.277 117 E C -2.042 174.659 176.600 0.168 0.000 0.898 117 E CA -0.639 55.939 56.400 0.297 0.000 0.764 117 E CB 1.777 31.634 29.700 0.263 0.000 1.216 117 E HN 0.792 nan 8.360 nan 0.000 0.419 118 L N 4.508 125.752 121.223 0.033 0.000 2.307 118 L HA 0.431 4.748 4.340 -0.037 0.000 0.282 118 L C -1.444 175.335 176.870 -0.152 0.000 1.051 118 L CA -0.052 54.602 54.840 -0.310 0.000 0.804 118 L CB 0.970 42.817 42.059 -0.353 0.000 1.197 118 L HN 0.628 nan 8.230 nan 0.000 0.431 119 H N 5.563 124.465 119.070 -0.280 0.000 2.708 119 H HA 0.444 4.977 4.556 -0.038 0.000 0.320 119 H C -1.050 174.158 175.328 -0.200 0.000 0.991 119 H CA -0.822 55.127 56.048 -0.165 0.000 1.243 119 H CB 1.337 31.013 29.762 -0.144 0.000 1.446 119 H HN 0.495 nan 8.280 nan 0.000 0.502 120 L N 4.652 125.910 121.223 0.059 0.000 2.255 120 L HA 0.248 4.566 4.340 -0.037 0.000 0.289 120 L C -0.363 176.489 176.870 -0.030 0.000 1.046 120 L CA -0.701 54.154 54.840 0.026 0.000 0.816 120 L CB 1.050 43.180 42.059 0.118 0.000 1.197 120 L HN 0.363 nan 8.230 nan 0.000 0.427 121 V N 2.979 122.841 119.914 -0.086 0.000 2.432 121 V HA 0.315 4.413 4.120 -0.037 0.000 0.275 121 V C -0.449 175.560 176.094 -0.143 0.000 1.043 121 V CA -0.575 61.730 62.300 0.008 0.000 0.925 121 V CB 0.737 32.672 31.823 0.186 0.000 0.985 121 V HN 0.625 nan 8.190 nan 0.000 0.466 122 H N 3.428 122.604 119.070 0.177 0.000 2.717 122 H HA 0.619 5.154 4.556 -0.035 0.000 0.366 122 H C -0.751 174.814 175.328 0.394 0.000 1.132 122 H CA -0.707 55.469 56.048 0.213 0.000 1.180 122 H CB 1.489 31.321 29.762 0.115 0.000 1.678 122 H HN 0.784 nan 8.280 nan 0.000 0.537 123 W N 1.244 122.770 121.300 0.375 0.000 2.666 123 W HA 0.437 5.074 4.660 -0.038 0.000 0.334 123 W C -0.597 175.919 176.519 -0.006 0.000 1.051 123 W CA -0.929 56.563 57.345 0.244 0.000 1.224 123 W CB 0.865 30.471 29.460 0.244 0.000 1.405 123 W HN 0.456 nan 8.180 nan 0.000 0.513 124 N N 3.153 121.790 118.700 -0.105 0.000 2.438 124 N HA -0.015 4.702 4.740 -0.037 0.000 0.267 124 N C 0.630 176.021 175.510 -0.199 0.000 1.222 124 N CA 0.577 53.220 53.050 -0.679 0.000 0.930 124 N CB 0.851 38.962 38.487 -0.627 0.000 1.083 124 N HN 0.535 nan 8.380 nan 0.000 0.476 128 Y N 1.796 122.139 120.300 0.073 0.000 2.468 128 Y HA 0.352 4.879 4.550 -0.038 0.000 0.268 128 Y C 1.809 177.759 175.900 0.083 0.000 1.177 128 Y CA 0.437 58.574 58.100 0.062 0.000 1.265 128 Y CB 0.946 39.423 38.460 0.029 0.000 1.103 128 Y HN 0.459 nan 8.280 nan 0.000 0.522 129 G N 0.812 109.781 108.800 0.282 0.000 3.078 129 G HA2 -0.371 3.567 3.960 -0.037 0.000 0.227 129 G HA3 -0.371 3.567 3.960 -0.037 0.000 0.227 129 G C -0.003 174.949 174.900 0.086 0.000 1.306 129 G CA 0.838 46.067 45.100 0.216 0.000 0.841 129 G HN 0.516 nan 8.290 nan 0.000 0.530 130 D N -1.985 118.304 120.400 -0.184 0.000 2.583 130 D HA 0.578 5.196 4.640 -0.037 0.000 0.248 130 D C 0.580 176.428 176.300 -0.754 0.000 1.209 130 D CA -0.313 53.285 54.000 -0.671 0.000 0.848 130 D CB 0.111 40.724 40.800 -0.310 0.000 1.431 130 D HN 0.256 nan 8.370 nan 0.000 0.436 131 F N 1.033 120.293 119.950 -1.150 0.000 2.126 131 F HA 0.043 4.551 4.527 -0.032 0.000 0.299 131 F C 2.144 177.758 175.800 -0.311 0.000 1.096 131 F CA 2.433 59.996 58.000 -0.729 0.000 1.255 131 F CB -0.375 38.257 39.000 -0.613 0.000 0.997 131 F HN 0.530 nan 8.300 nan 0.000 0.479 132 G N 0.254 108.965 108.800 -0.150 0.000 2.442 132 G HA2 -0.235 3.703 3.960 -0.037 0.000 0.219 132 G HA3 -0.235 3.703 3.960 -0.037 0.000 0.219 132 G C 1.751 176.527 174.900 -0.207 0.000 1.141 132 G CA 0.712 45.732 45.100 -0.133 0.000 0.763 132 G HN 0.200 nan 8.290 nan 0.000 0.554 133 K N 0.721 121.005 120.400 -0.194 0.000 2.167 133 K HA 0.210 4.508 4.320 -0.037 0.000 0.203 133 K C 2.841 179.277 176.600 -0.273 0.000 1.052 133 K CA 0.912 57.093 56.287 -0.176 0.000 0.956 133 K CB -0.514 31.937 32.500 -0.082 0.000 0.735 133 K HN 0.251 nan 8.250 nan 0.000 0.451 134 A N 1.556 124.228 122.820 -0.247 0.000 1.933 134 A HA -0.119 4.179 4.320 -0.037 0.000 0.218 134 A C 2.073 179.454 177.584 -0.338 0.000 1.175 134 A CA 1.771 53.674 52.037 -0.223 0.000 0.628 134 A CB -0.729 18.276 19.000 0.008 0.000 0.814 134 A HN 0.147 nan 8.150 nan 0.000 0.444 135 V N -2.966 116.683 119.914 -0.441 0.000 3.590 135 V HA 0.009 4.106 4.120 -0.037 0.000 0.272 135 V C 0.978 176.923 176.094 -0.247 0.000 1.233 135 V CA 1.125 63.204 62.300 -0.369 0.000 1.182 135 V CB -0.650 30.899 31.823 -0.455 0.000 0.901 135 V HN 0.509 nan 8.190 nan 0.000 0.485 136 Q N -0.008 119.632 119.800 -0.268 0.000 2.194 136 Q HA 0.340 4.657 4.340 -0.037 0.000 0.214 136 Q C -0.105 175.747 176.000 -0.247 0.000 0.838 136 Q CA 0.178 55.853 55.803 -0.213 0.000 0.972 136 Q CB 0.946 29.567 28.738 -0.194 0.000 1.131 136 Q HN 0.712 nan 8.270 nan 0.000 0.498 137 Q N 0.695 120.306 119.800 -0.314 0.000 2.377 137 Q HA 0.308 4.625 4.340 -0.037 0.000 0.271 137 Q C -1.911 174.008 176.000 -0.135 0.000 1.077 137 Q CA -1.993 53.621 55.803 -0.315 0.000 0.820 137 Q CB 1.781 30.081 28.738 -0.729 0.000 1.347 137 Q HN -0.130 nan 8.270 nan 0.000 0.444 138 P HA -0.134 nan 4.420 nan 0.000 0.222 138 P C 0.078 177.407 177.300 0.049 0.000 1.147 138 P CA 1.311 64.413 63.100 0.004 0.000 0.790 138 P CB 0.380 32.093 31.700 0.021 0.000 0.780 139 D N -1.460 119.003 120.400 0.105 0.000 2.696 139 D HA 0.153 4.771 4.640 -0.037 0.000 0.269 139 D C 1.504 177.994 176.300 0.317 0.000 1.319 139 D CA -0.537 53.584 54.000 0.202 0.000 0.826 139 D CB -0.867 40.067 40.800 0.222 0.000 1.086 139 D HN 0.004 nan 8.370 nan 0.000 0.481 140 G N 0.163 109.076 108.800 0.188 0.000 2.430 140 G HA2 0.151 4.088 3.960 -0.037 0.000 0.216 140 G HA3 0.151 4.088 3.960 -0.037 0.000 0.216 140 G C 0.619 175.683 174.900 0.272 0.000 1.146 140 G CA 0.290 45.510 45.100 0.200 0.000 0.793 140 G HN 0.291 nan 8.290 nan 0.000 0.537 141 L N -0.442 120.929 121.223 0.248 0.000 2.333 141 L HA 0.762 5.080 4.340 -0.037 0.000 0.263 141 L C -0.702 176.243 176.870 0.125 0.000 1.014 141 L CA -1.187 53.816 54.840 0.272 0.000 0.820 141 L CB 2.480 44.593 42.059 0.090 0.000 1.352 141 L HN 0.017 nan 8.230 nan 0.000 0.421 142 A N 1.667 124.500 122.820 0.022 0.000 2.375 142 A HA 0.755 5.053 4.320 -0.037 0.000 0.295 142 A C -1.218 176.229 177.584 -0.228 0.000 1.066 142 A CA -0.435 51.381 52.037 -0.368 0.000 0.722 142 A CB 1.635 20.126 19.000 -0.848 0.000 1.206 142 A HN 0.330 nan 8.150 nan 0.000 0.435 143 V N 3.208 122.827 119.914 -0.493 0.000 2.448 143 V HA 0.412 4.509 4.120 -0.037 0.000 0.295 143 V C -0.614 175.284 176.094 -0.326 0.000 1.025 143 V CA -0.555 61.465 62.300 -0.467 0.000 0.859 143 V CB 1.470 32.618 31.823 -1.127 0.000 0.988 143 V HN 0.818 nan 8.190 nan 0.000 0.431 144 L N 5.118 126.307 121.223 -0.057 0.000 2.260 144 L HA 0.781 5.099 4.340 -0.037 0.000 0.289 144 L C 0.578 177.508 176.870 0.100 0.000 1.057 144 L CA 0.356 55.189 54.840 -0.011 0.000 0.811 144 L CB 0.727 42.805 42.059 0.032 0.000 1.184 144 L HN 0.716 nan 8.230 nan 0.000 0.429 145 G N 6.361 115.254 108.800 0.154 0.000 2.343 145 G HA2 0.632 4.570 3.960 -0.037 0.000 0.319 145 G HA3 0.632 4.570 3.960 -0.037 0.000 0.319 145 G C -0.888 173.978 174.900 -0.056 0.000 1.126 145 G CA -0.429 44.805 45.100 0.224 0.000 0.889 145 G HN 0.598 nan 8.290 nan 0.000 0.457 146 I N 1.638 122.153 120.570 -0.092 0.000 2.499 146 I HA 0.302 4.450 4.170 -0.037 0.000 0.288 146 I C -0.802 175.221 176.117 -0.157 0.000 1.048 146 I CA -0.663 60.545 61.300 -0.153 0.000 1.062 146 I CB 2.072 40.049 38.000 -0.038 0.000 1.238 146 I HN 0.248 nan 8.210 nan 0.000 0.426 147 F N 5.908 125.819 119.950 -0.065 0.000 2.418 147 F HA 0.397 4.901 4.527 -0.038 0.000 0.341 147 F C -0.037 175.681 175.800 -0.136 0.000 1.120 147 F CA -0.337 57.529 58.000 -0.223 0.000 1.232 147 F CB 0.580 39.057 39.000 -0.872 0.000 1.175 147 F HN 0.152 nan 8.300 nan 0.000 0.569 148 L N 3.057 124.400 121.223 0.200 0.000 2.356 148 L HA 0.440 4.757 4.340 -0.037 0.000 0.277 148 L C -0.403 176.589 176.870 0.204 0.000 0.996 148 L CA -0.676 54.266 54.840 0.170 0.000 0.822 148 L CB 1.769 43.934 42.059 0.176 0.000 1.256 148 L HN 0.597 nan 8.230 nan 0.000 0.413 149 K N 2.003 122.506 120.400 0.171 0.000 2.281 149 K HA 0.826 5.124 4.320 -0.037 0.000 0.242 149 K C -1.211 175.437 176.600 0.080 0.000 0.971 149 K CA -0.926 55.473 56.287 0.186 0.000 0.834 149 K CB 2.117 34.755 32.500 0.230 0.000 1.181 149 K HN 0.164 nan 8.250 nan 0.000 0.435 150 V N 1.684 121.628 119.914 0.050 0.000 2.406 150 V HA 0.510 4.608 4.120 -0.037 0.000 0.272 150 V C 0.487 176.588 176.094 0.013 0.000 1.043 150 V CA 0.568 62.874 62.300 0.009 0.000 0.915 150 V CB 0.347 32.166 31.823 -0.006 0.000 0.988 150 V HN 1.115 nan 8.190 nan 0.000 0.466 151 G N 3.569 112.371 108.800 0.004 0.000 3.074 151 G HA2 0.199 4.137 3.960 -0.037 0.000 0.127 151 G HA3 0.199 4.137 3.960 -0.037 0.000 0.127 151 G C -0.240 174.661 174.900 0.001 0.000 1.216 151 G CA -0.125 44.979 45.100 0.007 0.000 1.390 151 G HN 0.534 nan 8.290 nan 0.000 0.676 152 S N 0.857 116.561 115.700 0.007 0.000 2.585 152 S HA 0.597 5.045 4.470 -0.037 0.000 0.273 152 S C 0.689 175.291 174.600 0.003 0.000 1.339 152 S CA 0.216 58.419 58.200 0.006 0.000 1.028 152 S CB 1.251 64.457 63.200 0.011 0.000 0.906 152 S HN 1.158 nan 8.310 nan 0.000 0.528 153 A N 1.813 124.634 122.820 0.002 0.000 2.386 153 A HA 0.426 4.724 4.320 -0.037 0.000 0.248 153 A C 0.162 177.758 177.584 0.019 0.000 1.082 153 A CA -0.186 51.852 52.037 0.002 0.000 0.789 153 A CB 0.066 19.068 19.000 0.003 0.000 1.025 153 A HN 0.562 nan 8.150 nan 0.000 0.490 154 K N 2.485 122.902 120.400 0.028 0.000 2.299 154 K HA 0.446 4.744 4.320 -0.037 0.000 0.268 154 K C -2.288 174.357 176.600 0.076 0.000 1.075 154 K CA -2.256 54.064 56.287 0.055 0.000 0.936 154 K CB 1.007 33.551 32.500 0.074 0.000 1.228 154 K HN 0.278 nan 8.250 nan 0.000 0.454 155 P HA -0.162 nan 4.420 nan 0.000 0.216 155 P C 0.844 178.212 177.300 0.113 0.000 1.157 155 P CA 1.371 64.515 63.100 0.074 0.000 0.880 155 P CB 0.253 31.984 31.700 0.051 0.000 0.791 156 G N -1.185 107.689 108.800 0.124 0.000 2.625 156 G HA2 -0.152 3.786 3.960 -0.037 0.000 0.214 156 G HA3 -0.152 3.786 3.960 -0.037 0.000 0.214 156 G C 1.228 176.342 174.900 0.356 0.000 1.132 156 G CA 0.141 45.345 45.100 0.173 0.000 0.782 156 G HN 0.248 nan 8.290 nan 0.000 0.538 157 L N -0.664 120.740 121.223 0.300 0.000 2.556 157 L HA 0.352 4.669 4.340 -0.037 0.000 0.226 157 L C 2.395 179.432 176.870 0.279 0.000 1.089 157 L CA 0.781 55.832 54.840 0.351 0.000 0.864 157 L CB 0.199 42.405 42.059 0.245 0.000 1.067 157 L HN 0.133 nan 8.230 nan 0.000 0.477 158 Q N 0.592 120.519 119.800 0.212 0.000 2.135 158 Q HA -0.280 4.038 4.340 -0.037 0.000 0.204 158 Q C 2.196 178.304 176.000 0.181 0.000 0.981 158 Q CA 2.109 58.004 55.803 0.152 0.000 0.856 158 Q CB -0.190 28.613 28.738 0.109 0.000 0.902 158 Q HN 0.532 nan 8.270 nan 0.000 0.425 159 K N -1.201 119.370 120.400 0.286 0.000 2.097 159 K HA -0.102 4.196 4.320 -0.037 0.000 0.206 159 K C 1.723 178.529 176.600 0.344 0.000 1.049 159 K CA 1.324 57.809 56.287 0.329 0.000 0.933 159 K CB -0.021 32.746 32.500 0.445 0.000 0.717 159 K HN 0.123 nan 8.250 nan 0.000 0.442 160 V N 0.196 120.270 119.914 0.268 0.000 2.307 160 V HA -0.208 3.889 4.120 -0.037 0.000 0.245 160 V C 2.228 178.207 176.094 -0.191 0.000 1.045 160 V CA 1.479 63.744 62.300 -0.059 0.000 1.024 160 V CB -0.142 31.691 31.823 0.017 0.000 0.651 160 V HN 0.155 nan 8.190 nan 0.000 0.449 161 V N 0.365 120.262 119.914 -0.028 0.000 2.287 161 V HA -0.287 3.811 4.120 -0.037 0.000 0.248 161 V C 2.228 178.263 176.094 -0.098 0.000 1.053 161 V CA 2.300 64.568 62.300 -0.053 0.000 1.027 161 V CB -0.718 31.130 31.823 0.040 0.000 0.646 161 V HN 0.583 nan 8.190 nan 0.000 0.447 162 D N -0.629 119.752 120.400 -0.031 0.000 2.264 162 D HA -0.097 4.521 4.640 -0.037 0.000 0.208 162 D C 1.879 178.141 176.300 -0.064 0.000 0.966 162 D CA 1.070 55.053 54.000 -0.028 0.000 0.864 162 D CB 0.161 40.976 40.800 0.024 0.000 0.933 162 D HN 0.398 nan 8.370 nan 0.000 0.499 163 V N 0.651 120.496 119.914 -0.114 0.000 3.506 163 V HA 0.012 4.109 4.120 -0.037 0.000 0.263 163 V C 2.074 178.000 176.094 -0.280 0.000 1.203 163 V CA 0.259 62.463 62.300 -0.160 0.000 1.133 163 V CB -0.119 31.611 31.823 -0.155 0.000 0.802 163 V HN 0.117 nan 8.190 nan 0.000 0.459 164 L N -0.270 120.738 121.223 -0.360 0.000 2.187 164 L HA -0.154 4.164 4.340 -0.037 0.000 0.213 164 L C 2.191 178.908 176.870 -0.255 0.000 1.100 164 L CA 1.657 56.245 54.840 -0.420 0.000 0.765 164 L CB -0.689 41.079 42.059 -0.485 0.000 0.904 164 L HN 0.382 nan 8.230 nan 0.000 0.437 165 D N -0.191 120.104 120.400 -0.175 0.000 2.178 165 D HA -0.138 4.480 4.640 -0.037 0.000 0.201 165 D C 2.226 178.463 176.300 -0.106 0.000 0.980 165 D CA 1.748 55.678 54.000 -0.116 0.000 0.842 165 D CB 0.086 40.837 40.800 -0.081 0.000 0.948 165 D HN 0.412 nan 8.370 nan 0.000 0.472 166 S N 0.457 116.085 115.700 -0.120 0.000 2.562 166 S HA -0.007 4.441 4.470 -0.037 0.000 0.221 166 S C 1.463 175.996 174.600 -0.111 0.000 0.975 166 S CA -0.196 57.945 58.200 -0.099 0.000 0.918 166 S CB -0.428 62.721 63.200 -0.086 0.000 0.772 166 S HN 0.428 nan 8.310 nan 0.000 0.531 167 I N -2.428 118.054 120.570 -0.148 0.000 3.083 167 I HA 0.502 4.649 4.170 -0.037 0.000 0.336 167 I C 0.914 176.957 176.117 -0.122 0.000 1.497 167 I CA -0.773 60.443 61.300 -0.139 0.000 0.936 167 I CB 0.504 38.395 38.000 -0.183 0.000 1.671 167 I HN -0.060 nan 8.210 nan 0.000 0.535 168 K N 1.720 122.062 120.400 -0.097 0.000 2.103 168 K HA -0.064 4.234 4.320 -0.037 0.000 0.207 168 K C 0.799 177.375 176.600 -0.040 0.000 1.048 168 K CA 1.979 58.223 56.287 -0.072 0.000 0.930 168 K CB 0.069 32.536 32.500 -0.054 0.000 0.716 168 K HN 0.714 nan 8.250 nan 0.000 0.444 169 T N -1.420 113.114 114.554 -0.033 0.000 2.952 169 T HA 0.225 4.553 4.350 -0.037 0.000 0.286 169 T C -0.510 174.182 174.700 -0.014 0.000 1.024 169 T CA -1.105 60.988 62.100 -0.012 0.000 1.029 169 T CB 1.781 70.644 68.868 -0.009 0.000 1.094 169 T HN 0.058 nan 8.240 nan 0.000 0.515 170 K N 0.105 120.507 120.400 0.003 0.000 2.511 170 K HA 0.262 4.559 4.320 -0.037 0.000 0.280 170 K C 1.409 177.989 176.600 -0.034 0.000 1.008 170 K CA 1.333 57.613 56.287 -0.011 0.000 1.050 170 K CB -0.583 31.915 32.500 -0.004 0.000 0.889 170 K HN 1.120 nan 8.250 nan 0.000 0.484 171 G N 3.233 112.005 108.800 -0.047 0.000 2.241 171 G HA2 -0.265 3.672 3.960 -0.037 0.000 0.244 171 G HA3 -0.265 3.672 3.960 -0.037 0.000 0.244 171 G C -0.232 174.639 174.900 -0.049 0.000 0.998 171 G CA 0.153 45.223 45.100 -0.050 0.000 0.621 171 G HN 0.608 nan 8.290 nan 0.000 0.519 172 K N 1.285 121.654 120.400 -0.051 0.000 2.218 172 K HA 0.556 4.854 4.320 -0.037 0.000 0.276 172 K C 0.378 176.936 176.600 -0.071 0.000 1.022 172 K CA 0.531 56.783 56.287 -0.057 0.000 0.946 172 K CB 1.273 33.737 32.500 -0.060 0.000 1.000 172 K HN 0.536 nan 8.250 nan 0.000 0.468 173 S N 0.196 115.854 115.700 -0.070 0.000 2.627 173 S HA 0.854 5.301 4.470 -0.037 0.000 0.283 173 S C -1.318 173.237 174.600 -0.075 0.000 1.127 173 S CA -1.001 57.151 58.200 -0.080 0.000 0.863 173 S CB 2.172 65.333 63.200 -0.065 0.000 1.121 173 S HN 0.665 nan 8.310 nan 0.000 0.479 174 A N 0.836 123.608 122.820 -0.080 0.000 2.574 174 A HA 0.662 4.960 4.320 -0.037 0.000 0.297 174 A C -1.444 176.137 177.584 -0.006 0.000 1.062 174 A CA -0.844 51.164 52.037 -0.049 0.000 0.686 174 A CB 0.937 19.898 19.000 -0.066 0.000 1.285 174 A HN 0.803 nan 8.150 nan 0.000 0.403 175 D N 0.516 120.927 120.400 0.019 0.000 2.488 175 D HA 0.274 4.892 4.640 -0.037 0.000 0.238 175 D C -1.146 175.241 176.300 0.144 0.000 1.138 175 D CA 1.388 55.414 54.000 0.044 0.000 0.873 175 D CB 0.579 41.390 40.800 0.019 0.000 1.183 175 D HN 0.339 nan 8.370 nan 0.000 0.458 176 F N 1.928 121.819 119.950 -0.098 0.000 2.766 176 F HA 0.071 4.583 4.527 -0.025 0.000 0.355 176 F C -0.090 175.658 175.800 -0.087 0.000 1.434 176 F CA -0.572 57.367 58.000 -0.103 0.000 1.139 176 F CB 0.436 39.334 39.000 -0.169 0.000 1.816 176 F HN 0.078 nan 8.300 nan 0.000 0.600 177 T N -1.503 112.943 114.554 -0.180 0.000 2.902 177 T HA 0.362 4.689 4.350 -0.037 0.000 0.280 177 T C 0.462 175.040 174.700 -0.204 0.000 0.992 177 T CA -0.217 61.784 62.100 -0.164 0.000 1.015 177 T CB 1.271 70.088 68.868 -0.085 0.000 1.044 177 T HN 0.453 nan 8.240 nan 0.000 0.520 178 N N -1.467 117.162 118.700 -0.119 0.000 2.741 178 N HA -0.184 4.534 4.740 -0.037 0.000 0.250 178 N C -0.943 174.514 175.510 -0.090 0.000 1.115 178 N CA 0.558 53.558 53.050 -0.084 0.000 0.724 178 N CB -1.831 36.609 38.487 -0.078 0.000 1.090 178 N HN 0.646 nan 8.380 nan 0.000 0.558 179 F N 1.613 121.420 119.950 -0.238 0.000 2.410 179 F HA 0.326 4.836 4.527 -0.029 0.000 0.348 179 F C 0.295 176.150 175.800 0.092 0.000 1.106 179 F CA -0.997 56.911 58.000 -0.153 0.000 1.163 179 F CB 0.726 39.591 39.000 -0.224 0.000 1.129 179 F HN -0.043 nan 8.300 nan 0.000 0.516 180 D N 8.606 128.537 120.400 -0.781 0.000 2.396 180 D HA 0.236 4.853 4.640 -0.037 0.000 0.225 180 D C -1.727 174.240 176.300 -0.556 0.000 1.121 180 D CA -2.211 51.528 54.000 -0.435 0.000 0.853 180 D CB 1.687 42.325 40.800 -0.270 0.000 1.043 180 D HN 0.324 nan 8.370 nan 0.000 0.500 181 P HA -0.059 nan 4.420 nan 0.000 0.230 181 P C 1.037 178.383 177.300 0.077 0.000 1.158 181 P CA 0.313 63.447 63.100 0.058 0.000 0.769 181 P CB 0.484 32.165 31.700 -0.032 0.000 0.807 182 R N -0.101 120.452 120.500 0.087 0.000 2.193 182 R HA -0.016 4.302 4.340 -0.037 0.000 0.229 182 R C 2.414 178.739 176.300 0.042 0.000 1.110 182 R CA 1.270 57.440 56.100 0.116 0.000 0.988 182 R CB -0.938 29.408 30.300 0.077 0.000 0.871 182 R HN 0.238 nan 8.270 nan 0.000 0.458 183 G N 0.113 108.904 108.800 -0.014 0.000 2.848 183 G HA2 -0.068 3.870 3.960 -0.037 0.000 0.208 183 G HA3 -0.068 3.870 3.960 -0.037 0.000 0.208 183 G C 1.079 176.026 174.900 0.077 0.000 1.152 183 G CA 0.075 45.180 45.100 0.009 0.000 0.789 183 G HN 0.176 nan 8.290 nan 0.000 0.531 184 L N -0.029 121.249 121.223 0.091 0.000 2.693 184 L HA 0.394 4.712 4.340 -0.037 0.000 0.235 184 L C 0.353 177.265 176.870 0.069 0.000 1.127 184 L CA -0.172 54.733 54.840 0.109 0.000 0.914 184 L CB 0.220 42.327 42.059 0.081 0.000 1.193 184 L HN 0.046 nan 8.230 nan 0.000 0.502 185 L N 1.956 123.213 121.223 0.056 0.000 2.326 185 L HA 0.370 4.688 4.340 -0.037 0.000 0.278 185 L C -1.821 175.061 176.870 0.020 0.000 1.092 185 L CA -1.758 53.101 54.840 0.033 0.000 0.810 185 L CB 0.626 42.697 42.059 0.021 0.000 1.153 185 L HN -0.137 nan 8.230 nan 0.000 0.439 186 P HA 0.063 nan 4.420 nan 0.000 0.279 186 P C 0.231 177.523 177.300 -0.013 0.000 1.282 186 P CA -0.440 62.662 63.100 0.003 0.000 0.788 186 P CB 1.111 32.810 31.700 -0.002 0.000 1.139 187 E N -0.082 120.108 120.200 -0.018 0.000 2.031 187 E HA -0.094 4.233 4.350 -0.037 0.000 0.193 187 E C 0.679 177.254 176.600 -0.040 0.000 0.994 187 E CA 0.797 57.181 56.400 -0.026 0.000 0.800 187 E CB -0.153 29.531 29.700 -0.026 0.000 0.752 187 E HN 0.392 nan 8.360 nan 0.000 0.447 188 S N -0.766 114.901 115.700 -0.055 0.000 2.616 188 S HA 0.253 4.701 4.470 -0.037 0.000 0.277 188 S C 0.485 175.046 174.600 -0.065 0.000 1.234 188 S CA -0.643 57.513 58.200 -0.074 0.000 1.028 188 S CB 1.007 64.135 63.200 -0.119 0.000 0.988 188 S HN 0.313 nan 8.310 nan 0.000 0.522 189 L N 2.330 123.525 121.223 -0.048 0.000 2.769 189 L HA 0.306 4.624 4.340 -0.037 0.000 0.240 189 L C -0.181 176.727 176.870 0.062 0.000 1.163 189 L CA -0.287 54.556 54.840 0.004 0.000 0.962 189 L CB -0.004 42.064 42.059 0.015 0.000 1.258 189 L HN 0.536 nan 8.230 nan 0.000 0.513 190 D N 1.329 121.677 120.400 -0.087 0.000 2.472 190 D HA 0.156 4.774 4.640 -0.037 0.000 0.237 190 D C -0.438 175.780 176.300 -0.136 0.000 1.141 190 D CA 0.877 54.755 54.000 -0.202 0.000 0.875 190 D CB 0.569 41.020 40.800 -0.582 0.000 1.192 190 D HN 0.127 nan 8.370 nan 0.000 0.450 191 Y N -1.203 119.051 120.300 -0.077 0.000 2.670 191 Y HA 0.621 5.149 4.550 -0.036 0.000 0.334 191 Y C -1.594 174.286 175.900 -0.033 0.000 1.185 191 Y CA -1.467 56.579 58.100 -0.091 0.000 1.053 191 Y CB 1.015 39.471 38.460 -0.006 0.000 1.298 191 Y HN 0.234 nan 8.280 nan 0.000 0.459 192 W N 0.874 122.454 121.300 0.467 0.000 2.689 192 W HA 0.633 5.270 4.660 -0.038 0.000 0.340 192 W C -0.792 175.993 176.519 0.444 0.000 1.060 192 W CA -0.735 56.815 57.345 0.342 0.000 1.218 192 W CB 2.354 31.974 29.460 0.267 0.000 1.410 192 W HN 0.734 nan 8.180 nan 0.000 0.528 193 T N 2.649 117.568 114.554 0.609 0.000 2.933 193 T HA 0.677 5.005 4.350 -0.037 0.000 0.305 193 T C -1.688 173.282 174.700 0.451 0.000 1.092 193 T CA -0.198 62.181 62.100 0.465 0.000 1.008 193 T CB 1.400 70.483 68.868 0.358 0.000 1.102 193 T HN 0.327 nan 8.240 nan 0.000 0.469 194 Y N 1.817 122.253 120.300 0.228 0.000 2.641 194 Y HA 0.757 5.284 4.550 -0.038 0.000 0.333 194 Y C -3.301 172.732 175.900 0.220 0.000 1.174 194 Y CA -2.510 55.702 58.100 0.187 0.000 1.057 194 Y CB 0.604 39.160 38.460 0.159 0.000 1.322 194 Y HN 0.407 nan 8.280 nan 0.000 0.457 195 P HA 0.504 nan 4.420 nan 0.000 0.287 195 P C -0.481 176.865 177.300 0.077 0.000 1.281 195 P CA 0.425 63.543 63.100 0.030 0.000 0.781 195 P CB 1.937 33.697 31.700 0.100 0.000 0.903 196 G N 1.832 110.682 108.800 0.082 0.000 3.003 196 G HA2 0.649 4.587 3.960 -0.037 0.000 0.243 196 G HA3 0.649 4.587 3.960 -0.037 0.000 0.243 196 G C -0.872 174.196 174.900 0.279 0.000 1.176 196 G CA -0.324 44.939 45.100 0.273 0.000 0.812 196 G HN 0.650 nan 8.290 nan 0.000 0.584 197 S N -1.577 114.368 115.700 0.408 0.000 2.806 197 S HA 0.728 5.175 4.470 -0.037 0.000 0.306 197 S C -0.641 174.186 174.600 0.378 0.000 1.167 197 S CA -0.769 57.599 58.200 0.281 0.000 0.847 197 S CB 0.912 64.218 63.200 0.176 0.000 1.216 197 S HN 0.605 nan 8.310 nan 0.000 0.532 198 L N 1.509 122.852 121.223 0.200 0.000 2.439 198 L HA 0.326 4.644 4.340 -0.037 0.000 0.269 198 L C 1.649 178.638 176.870 0.199 0.000 1.179 198 L CA -0.047 54.911 54.840 0.197 0.000 0.828 198 L CB 0.855 42.948 42.059 0.056 0.000 1.106 198 L HN 1.085 nan 8.230 nan 0.000 0.467 199 T N -3.472 111.246 114.554 0.274 0.000 3.086 199 T HA 0.074 4.402 4.350 -0.037 0.000 0.250 199 T C 0.531 175.311 174.700 0.135 0.000 1.074 199 T CA 0.068 62.306 62.100 0.231 0.000 0.988 199 T CB -0.302 68.726 68.868 0.267 0.000 0.988 199 T HN 0.715 nan 8.240 nan 0.000 0.530 200 T N -0.722 113.755 114.554 -0.129 0.000 2.907 200 T HA 0.640 4.968 4.350 -0.037 0.000 0.292 200 T C -3.362 170.711 174.700 -1.046 0.000 1.043 200 T CA -2.485 59.180 62.100 -0.725 0.000 1.003 200 T CB 1.781 70.314 68.868 -0.557 0.000 1.084 200 T HN -0.226 nan 8.240 nan 0.000 0.483 201 P HA 0.118 nan 4.420 nan 0.000 0.266 201 P C -1.599 175.022 177.300 -1.132 0.000 1.193 201 P CA -1.046 60.933 63.100 -1.868 0.000 0.770 201 P CB 0.062 30.019 31.700 -2.905 0.000 0.836 202 P HA 0.031 nan 4.420 nan 0.000 0.252 202 P C 0.153 177.166 177.300 -0.479 0.000 1.265 202 P CA 0.329 62.950 63.100 -0.799 0.000 0.775 202 P CB -0.203 31.332 31.700 -0.275 0.000 1.128 203 L N -2.681 118.278 121.223 -0.440 0.000 3.839 203 L HA -0.210 4.108 4.340 -0.037 0.000 0.416 203 L C 0.420 177.248 176.870 -0.069 0.000 1.195 203 L CA 0.069 54.791 54.840 -0.196 0.000 0.946 203 L CB -2.308 39.662 42.059 -0.148 0.000 1.891 203 L HN 0.103 nan 8.230 nan 0.000 0.963 204 L N 0.888 122.067 121.223 -0.074 0.000 2.490 204 L HA 0.004 4.321 4.340 -0.037 0.000 0.274 204 L C 1.261 178.134 176.870 0.005 0.000 1.201 204 L CA 0.452 55.271 54.840 -0.035 0.000 0.869 204 L CB 0.186 42.207 42.059 -0.063 0.000 1.123 204 L HN 0.182 nan 8.230 nan 0.000 0.484 205 E N 2.955 123.164 120.200 0.016 0.000 2.028 205 E HA 0.128 4.455 4.350 -0.037 0.000 0.275 205 E C -0.246 176.365 176.600 0.018 0.000 1.171 205 E CA -0.238 56.188 56.400 0.043 0.000 1.186 205 E CB 0.105 29.837 29.700 0.053 0.000 1.256 205 E HN 0.622 nan 8.360 nan 0.000 0.474 206 C N 0.818 120.119 119.300 0.001 0.000 3.365 206 C HA 0.246 4.684 4.460 -0.037 0.000 0.266 206 C C 0.508 175.484 174.990 -0.022 0.000 1.631 206 C CA -0.599 58.405 59.018 -0.022 0.000 1.789 206 C CB -0.607 27.089 27.740 -0.073 0.000 3.088 206 C HN 0.266 nan 8.230 nan 0.000 0.547 207 V N 1.481 121.371 119.914 -0.041 0.000 2.435 207 V HA 0.452 4.550 4.120 -0.037 0.000 0.290 207 V C 0.123 176.090 176.094 -0.212 0.000 1.030 207 V CA 0.290 62.481 62.300 -0.182 0.000 0.881 207 V CB 1.756 33.355 31.823 -0.374 0.000 0.983 207 V HN 0.363 nan 8.190 nan 0.000 0.445 208 T N 4.402 118.788 114.554 -0.280 0.000 2.753 208 T HA 0.327 4.654 4.350 -0.037 0.000 0.297 208 T C -0.591 173.871 174.700 -0.397 0.000 0.981 208 T CA -0.068 61.880 62.100 -0.254 0.000 0.956 208 T CB 0.148 68.874 68.868 -0.235 0.000 0.936 208 T HN 0.567 nan 8.240 nan 0.000 0.463 209 W N 3.578 124.657 121.300 -0.369 0.000 2.315 209 W HA 0.579 5.214 4.660 -0.041 0.000 0.316 209 W C 0.026 176.416 176.519 -0.214 0.000 1.211 209 W CA -0.724 56.417 57.345 -0.340 0.000 1.201 209 W CB 0.587 29.713 29.460 -0.557 0.000 1.184 209 W HN 0.447 nan 8.180 nan 0.000 0.544 210 I N 4.568 125.162 120.570 0.041 0.000 2.493 210 I HA 0.176 4.324 4.170 -0.037 0.000 0.279 210 I C -0.890 175.279 176.117 0.087 0.000 1.045 210 I CA -0.807 60.468 61.300 -0.042 0.000 1.106 210 I CB 0.882 38.662 38.000 -0.368 0.000 1.216 210 I HN -0.084 nan 8.210 nan 0.000 0.459 211 V N 6.812 126.865 119.914 0.233 0.000 2.350 211 V HA 0.364 4.462 4.120 -0.037 0.000 0.276 211 V C 0.416 176.658 176.094 0.247 0.000 1.028 211 V CA -0.587 61.813 62.300 0.167 0.000 0.860 211 V CB 1.557 33.452 31.823 0.119 0.000 0.990 211 V HN 0.488 nan 8.190 nan 0.000 0.453 212 L N 4.371 125.642 121.223 0.081 0.000 2.416 212 L HA 0.249 4.567 4.340 -0.037 0.000 0.272 212 L C 1.643 178.571 176.870 0.097 0.000 1.161 212 L CA 0.011 54.888 54.840 0.061 0.000 0.845 212 L CB 0.512 42.571 42.059 -0.001 0.000 1.119 212 L HN 0.709 nan 8.230 nan 0.000 0.464 213 K N 2.242 122.570 120.400 -0.120 0.000 2.103 213 K HA -0.057 4.241 4.320 -0.037 0.000 0.204 213 K C 0.693 177.316 176.600 0.039 0.000 1.052 213 K CA 0.773 56.962 56.287 -0.162 0.000 0.945 213 K CB 0.264 32.305 32.500 -0.765 0.000 0.722 213 K HN 0.594 nan 8.250 nan 0.000 0.443 214 E N 2.649 122.823 120.200 -0.044 0.000 2.180 214 E HA 0.128 4.455 4.350 -0.037 0.000 0.283 214 E C -2.365 174.257 176.600 0.037 0.000 1.061 214 E CA -2.488 53.908 56.400 -0.007 0.000 0.861 214 E CB 0.958 30.626 29.700 -0.052 0.000 1.056 214 E HN 0.174 nan 8.360 nan 0.000 0.407 215 P HA 0.173 nan 4.420 nan 0.000 0.279 215 P C -0.244 177.081 177.300 0.043 0.000 1.252 215 P CA -0.340 62.773 63.100 0.022 0.000 0.811 215 P CB 0.936 32.599 31.700 -0.062 0.000 1.035 216 I N -2.042 118.561 120.570 0.054 0.000 2.577 216 I HA 0.515 4.663 4.170 -0.037 0.000 0.305 216 I C -0.232 175.925 176.117 0.066 0.000 0.986 216 I CA -0.714 60.622 61.300 0.060 0.000 1.189 216 I CB 1.564 39.608 38.000 0.074 0.000 1.355 216 I HN 0.074 nan 8.210 nan 0.000 0.476 217 S N 3.894 119.626 115.700 0.054 0.000 2.489 217 S HA 0.664 5.112 4.470 -0.037 0.000 0.291 217 S C -0.198 174.418 174.600 0.025 0.000 1.151 217 S CA -0.679 57.547 58.200 0.044 0.000 1.082 217 S CB 1.674 64.896 63.200 0.037 0.000 1.019 217 S HN 0.645 nan 8.310 nan 0.000 0.492 218 V N 0.585 120.498 119.914 -0.001 0.000 3.001 218 V HA 0.884 4.981 4.120 -0.037 0.000 0.314 218 V C 0.092 176.152 176.094 -0.056 0.000 1.099 218 V CA -1.115 61.159 62.300 -0.045 0.000 0.989 218 V CB 1.592 33.342 31.823 -0.122 0.000 1.040 218 V HN 0.851 nan 8.190 nan 0.000 0.434 219 S N 1.114 116.774 115.700 -0.065 0.000 2.632 219 S HA 0.306 4.754 4.470 -0.037 0.000 0.267 219 S C 1.333 175.883 174.600 -0.083 0.000 1.276 219 S CA 0.401 58.568 58.200 -0.056 0.000 0.998 219 S CB 1.271 64.448 63.200 -0.039 0.000 0.953 219 S HN 1.361 nan 8.310 nan 0.000 0.547 220 S N 0.643 116.308 115.700 -0.057 0.000 2.382 220 S HA -0.142 4.305 4.470 -0.037 0.000 0.228 220 S C 1.572 176.128 174.600 -0.073 0.000 1.027 220 S CA 1.722 59.886 58.200 -0.059 0.000 0.991 220 S CB -0.856 62.325 63.200 -0.032 0.000 0.823 220 S HN 0.786 nan 8.310 nan 0.000 0.469 221 E N 1.294 121.458 120.200 -0.059 0.000 2.077 221 E HA -0.132 4.195 4.350 -0.037 0.000 0.193 221 E C 2.345 178.894 176.600 -0.084 0.000 0.989 221 E CA 1.393 57.760 56.400 -0.055 0.000 0.800 221 E CB -0.325 29.354 29.700 -0.035 0.000 0.746 221 E HN 0.644 nan 8.360 nan 0.000 0.452 222 Q N -0.082 119.648 119.800 -0.118 0.000 2.046 222 Q HA -0.099 4.219 4.340 -0.037 0.000 0.200 222 Q C 2.262 178.054 176.000 -0.347 0.000 0.975 222 Q CA 1.535 57.232 55.803 -0.177 0.000 0.836 222 Q CB -0.084 28.543 28.738 -0.185 0.000 0.896 222 Q HN 0.184 nan 8.270 nan 0.000 0.428 223 V N 1.249 120.916 119.914 -0.411 0.000 2.427 223 V HA -0.232 3.866 4.120 -0.037 0.000 0.248 223 V C 2.183 178.118 176.094 -0.264 0.000 1.051 223 V CA 1.342 63.320 62.300 -0.537 0.000 1.048 223 V CB -0.529 31.091 31.823 -0.337 0.000 0.666 223 V HN 0.339 nan 8.190 nan 0.000 0.456 224 L N -0.468 120.674 121.223 -0.135 0.000 2.131 224 L HA -0.147 4.170 4.340 -0.037 0.000 0.210 224 L C 2.694 179.548 176.870 -0.027 0.000 1.092 224 L CA 1.240 56.050 54.840 -0.049 0.000 0.759 224 L CB -0.524 41.517 42.059 -0.031 0.000 0.903 224 L HN 0.263 nan 8.230 nan 0.000 0.435 225 K N -0.416 119.962 120.400 -0.036 0.000 2.097 225 K HA -0.113 4.185 4.320 -0.037 0.000 0.205 225 K C 2.039 178.649 176.600 0.016 0.000 1.050 225 K CA 1.272 57.554 56.287 -0.007 0.000 0.938 225 K CB -0.452 32.046 32.500 -0.004 0.000 0.718 225 K HN 0.138 nan 8.250 nan 0.000 0.442 226 F N 1.658 121.386 119.950 -0.371 0.000 2.126 226 F HA -0.131 4.382 4.527 -0.023 0.000 0.299 226 F C 2.125 177.750 175.800 -0.291 0.000 1.096 226 F CA 1.199 58.824 58.000 -0.625 0.000 1.255 226 F CB -0.522 37.717 39.000 -1.267 0.000 0.997 226 F HN 0.003 nan 8.300 nan 0.000 0.479 227 R N 0.095 120.648 120.500 0.089 0.000 2.339 227 R HA -0.065 4.252 4.340 -0.037 0.000 0.199 227 R C 1.560 177.941 176.300 0.136 0.000 1.018 227 R CA 0.521 56.762 56.100 0.235 0.000 1.036 227 R CB -0.219 30.197 30.300 0.193 0.000 0.899 227 R HN 0.302 nan 8.270 nan 0.000 0.473 228 K N 0.171 120.610 120.400 0.065 0.000 2.379 228 K HA 0.133 4.430 4.320 -0.037 0.000 0.194 228 K C 0.443 177.050 176.600 0.011 0.000 1.031 228 K CA 0.034 56.337 56.287 0.027 0.000 1.037 228 K CB 0.349 32.847 32.500 -0.004 0.000 0.824 228 K HN 0.070 nan 8.250 nan 0.000 0.516 229 L N 1.417 122.654 121.223 0.025 0.000 2.476 229 L HA 0.024 4.342 4.340 -0.037 0.000 0.264 229 L C 0.132 176.995 176.870 -0.012 0.000 1.224 229 L CA 0.143 54.988 54.840 0.007 0.000 0.821 229 L CB 0.285 42.389 42.059 0.074 0.000 1.101 229 L HN 0.149 nan 8.230 nan 0.000 0.488 230 N N -0.429 118.256 118.700 -0.024 0.000 2.272 230 N HA 0.271 4.989 4.740 -0.037 0.000 0.305 230 N C -0.114 175.403 175.510 0.013 0.000 1.103 230 N CA -0.719 52.320 53.050 -0.018 0.000 0.791 230 N CB 1.745 40.248 38.487 0.026 0.000 1.356 230 N HN 0.353 nan 8.380 nan 0.000 0.486 231 F N 0.556 120.548 119.950 0.070 0.000 2.335 231 F HA -0.003 4.478 4.527 -0.077 0.000 0.296 231 F C 1.601 177.411 175.800 0.018 0.000 1.091 231 F CA 0.223 58.254 58.000 0.052 0.000 1.399 231 F CB -0.200 38.841 39.000 0.067 0.000 1.067 231 F HN 0.489 nan 8.300 nan 0.000 0.520 232 N N 0.694 119.523 118.700 0.215 0.000 2.424 232 N HA 0.197 4.914 4.740 -0.037 0.000 0.257 232 N C 0.417 175.961 175.510 0.057 0.000 1.250 232 N CA 0.313 53.427 53.050 0.107 0.000 0.946 232 N CB 0.718 39.257 38.487 0.087 0.000 1.175 232 N HN 0.099 nan 8.380 nan 0.000 0.477 233 G N -0.923 107.892 108.800 0.024 0.000 2.522 233 G HA2 0.177 4.114 3.960 -0.037 0.000 0.304 233 G HA3 0.177 4.114 3.960 -0.037 0.000 0.304 233 G C -0.539 174.363 174.900 0.003 0.000 1.210 233 G CA -0.623 44.479 45.100 0.004 0.000 0.960 233 G HN 0.759 nan 8.290 nan 0.000 0.497 234 E N -0.808 119.388 120.200 -0.006 0.000 2.413 234 E HA 0.358 4.685 4.350 -0.037 0.000 0.263 234 E C 1.230 177.827 176.600 -0.006 0.000 1.015 234 E CA 0.756 57.152 56.400 -0.007 0.000 0.916 234 E CB 0.170 29.862 29.700 -0.013 0.000 0.947 234 E HN 1.129 nan 8.360 nan 0.000 0.440 235 G N 3.313 112.111 108.800 -0.003 0.000 2.176 235 G HA2 -0.265 3.673 3.960 -0.037 0.000 0.253 235 G HA3 -0.265 3.673 3.960 -0.037 0.000 0.253 235 G C -0.168 174.733 174.900 0.001 0.000 0.979 235 G CA 0.415 45.513 45.100 -0.003 0.000 0.641 235 G HN 0.581 nan 8.290 nan 0.000 0.530 236 E N 0.201 120.405 120.200 0.006 0.000 2.299 236 E HA 0.519 4.846 4.350 -0.037 0.000 0.265 236 E C -2.611 174.000 176.600 0.019 0.000 0.911 236 E CA -2.273 54.134 56.400 0.011 0.000 0.789 236 E CB 1.675 31.382 29.700 0.012 0.000 1.246 236 E HN 0.070 nan 8.360 nan 0.000 0.427 237 P HA -0.077 nan 4.420 nan 0.000 0.267 237 P C -0.821 176.506 177.300 0.044 0.000 1.200 237 P CA 0.183 63.300 63.100 0.030 0.000 0.772 237 P CB 0.418 32.135 31.700 0.029 0.000 0.855 238 E N 2.344 122.571 120.200 0.045 0.000 2.257 238 E HA 0.039 4.367 4.350 -0.037 0.000 0.278 238 E C -0.665 175.985 176.600 0.083 0.000 1.049 238 E CA -0.105 56.329 56.400 0.057 0.000 0.876 238 E CB 0.254 29.981 29.700 0.044 0.000 1.035 238 E HN 0.352 nan 8.360 nan 0.000 0.419 239 E N 4.974 125.244 120.200 0.118 0.000 2.186 239 E HA 0.224 4.551 4.350 -0.037 0.000 0.255 239 E C -0.580 176.119 176.600 0.165 0.000 0.881 239 E CA -0.491 56.019 56.400 0.182 0.000 0.752 239 E CB 1.316 31.176 29.700 0.266 0.000 1.176 239 E HN 0.507 nan 8.360 nan 0.000 0.421 240 L N 3.006 124.296 121.223 0.113 0.000 2.490 240 L HA 0.105 4.422 4.340 -0.037 0.000 0.274 240 L C 0.644 177.407 176.870 -0.179 0.000 1.201 240 L CA 0.332 55.186 54.840 0.024 0.000 0.869 240 L CB 0.246 42.346 42.059 0.069 0.000 1.123 240 L HN 0.543 nan 8.230 nan 0.000 0.484 241 M N 6.076 125.439 119.600 -0.395 0.000 2.557 241 M HA 0.328 4.785 4.480 -0.037 0.000 0.328 241 M C -0.759 175.316 176.300 -0.374 0.000 1.423 241 M CA -0.313 54.362 55.300 -1.040 0.000 1.418 241 M CB -0.103 32.145 32.600 -0.586 0.000 1.381 241 M HN 0.455 nan 8.290 nan 0.000 0.467 242 V N 0.891 120.615 119.914 -0.316 0.000 3.114 242 V HA 0.565 4.663 4.120 -0.037 0.000 0.308 242 V C -0.455 175.647 176.094 0.013 0.000 1.168 242 V CA -0.944 61.332 62.300 -0.041 0.000 1.015 242 V CB 1.969 33.899 31.823 0.178 0.000 1.050 242 V HN 0.739 nan 8.190 nan 0.000 0.433 243 D N 2.238 122.676 120.400 0.063 0.000 2.699 243 D HA -0.152 4.466 4.640 -0.037 0.000 0.239 243 D C 0.197 176.352 176.300 -0.240 0.000 1.136 243 D CA 1.367 55.464 54.000 0.161 0.000 0.668 243 D CB -0.905 39.982 40.800 0.145 0.000 1.060 243 D HN 1.067 nan 8.370 nan 0.000 0.429 244 N N 0.347 118.821 118.700 -0.377 0.000 2.758 244 N HA 0.075 4.793 4.740 -0.037 0.000 0.293 244 N C -0.107 175.066 175.510 -0.562 0.000 1.273 244 N CA -0.583 51.820 53.050 -1.077 0.000 1.022 244 N CB -0.391 37.707 38.487 -0.649 0.000 1.334 244 N HN 0.418 nan 8.380 nan 0.000 0.519 245 W N -0.467 120.661 121.300 -0.287 0.000 2.736 245 W HA 0.548 5.184 4.660 -0.039 0.000 0.335 245 W C -0.461 176.174 176.519 0.193 0.000 1.059 245 W CA -1.081 56.302 57.345 0.062 0.000 1.226 245 W CB 0.742 30.241 29.460 0.064 0.000 1.416 245 W HN -0.126 nan 8.180 nan 0.000 0.505 246 R N 3.118 123.842 120.500 0.373 0.000 2.368 246 R HA 0.454 4.771 4.340 -0.037 0.000 0.302 246 R C -2.288 174.146 176.300 0.224 0.000 1.002 246 R CA -1.412 54.784 56.100 0.160 0.000 0.929 246 R CB 1.316 31.734 30.300 0.196 0.000 1.073 246 R HN 0.112 nan 8.270 nan 0.000 0.464 247 P HA 0.074 nan 4.420 nan 0.000 0.274 247 P C -1.152 176.191 177.300 0.072 0.000 1.256 247 P CA -0.272 62.952 63.100 0.207 0.000 0.795 247 P CB 0.629 32.374 31.700 0.075 0.000 1.038 248 A N 1.547 124.397 122.820 0.050 0.000 2.498 248 A HA 0.175 4.473 4.320 -0.037 0.000 0.239 248 A C 0.126 177.684 177.584 -0.044 0.000 1.068 248 A CA 0.253 52.269 52.037 -0.036 0.000 0.766 248 A CB -0.399 18.576 19.000 -0.043 0.000 1.003 248 A HN 0.394 nan 8.150 nan 0.000 0.497 249 Q N 1.342 121.105 119.800 -0.062 0.000 2.297 249 Q HA 0.488 4.806 4.340 -0.037 0.000 0.269 249 Q C -2.503 173.468 176.000 -0.048 0.000 1.051 249 Q CA -2.096 53.681 55.803 -0.044 0.000 0.869 249 Q CB 0.814 29.540 28.738 -0.020 0.000 1.346 249 Q HN 0.614 nan 8.270 nan 0.000 0.457 250 P HA -0.040 nan 4.420 nan 0.000 0.264 250 P C 0.549 177.831 177.300 -0.031 0.000 1.193 250 P CA -0.062 63.017 63.100 -0.035 0.000 0.763 250 P CB 0.710 32.394 31.700 -0.026 0.000 0.810 251 L N 3.839 125.033 121.223 -0.048 0.000 2.141 251 L HA -0.116 4.201 4.340 -0.037 0.000 0.209 251 L C 1.439 178.305 176.870 -0.007 0.000 1.094 251 L CA 1.512 56.322 54.840 -0.050 0.000 0.763 251 L CB -0.843 41.169 42.059 -0.079 0.000 0.908 251 L HN 0.516 nan 8.230 nan 0.000 0.437 252 K N -1.112 119.285 120.400 -0.006 0.000 1.867 252 K HA -0.375 3.923 4.320 -0.037 0.000 0.140 252 K C 0.419 177.028 176.600 0.015 0.000 1.408 252 K CA 1.691 57.982 56.287 0.007 0.000 0.461 252 K CB -1.301 31.210 32.500 0.019 0.000 0.594 252 K HN 0.319 nan 8.250 nan 0.000 0.888 253 N N 2.170 120.886 118.700 0.027 0.000 3.259 253 N HA 0.084 4.801 4.740 -0.037 0.000 0.308 253 N C -1.089 174.449 175.510 0.048 0.000 1.334 253 N CA 0.224 53.293 53.050 0.031 0.000 1.202 253 N CB 0.069 38.575 38.487 0.030 0.000 1.485 253 N HN 0.201 nan 8.380 nan 0.000 0.549 254 R N 0.112 120.641 120.500 0.049 0.000 2.795 254 R HA 0.359 4.677 4.340 -0.037 0.000 0.275 254 R C -1.070 175.264 176.300 0.057 0.000 0.981 254 R CA -0.829 55.317 56.100 0.077 0.000 0.917 254 R CB 1.978 32.352 30.300 0.123 0.000 1.202 254 R HN 0.269 nan 8.270 nan 0.000 0.469 255 Q N 2.216 122.064 119.800 0.081 0.000 2.340 255 Q HA 0.445 4.763 4.340 -0.037 0.000 0.268 255 Q C -1.188 174.876 176.000 0.106 0.000 1.031 255 Q CA -0.585 55.257 55.803 0.065 0.000 0.804 255 Q CB 1.656 30.427 28.738 0.055 0.000 1.286 255 Q HN 0.530 nan 8.270 nan 0.000 0.448 256 I N 3.911 124.527 120.570 0.076 0.000 2.331 256 I HA 0.310 4.457 4.170 -0.037 0.000 0.292 256 I C -0.318 175.888 176.117 0.148 0.000 0.998 256 I CA -0.467 60.912 61.300 0.132 0.000 1.267 256 I CB 1.170 39.183 38.000 0.020 0.000 1.386 256 I HN 0.427 nan 8.210 nan 0.000 0.476 257 K N 5.089 125.608 120.400 0.197 0.000 2.156 257 K HA 0.774 5.072 4.320 -0.037 0.000 0.254 257 K C -0.592 176.101 176.600 0.155 0.000 0.950 257 K CA -0.651 55.711 56.287 0.126 0.000 0.849 257 K CB 2.144 34.690 32.500 0.077 0.000 1.100 257 K HN 0.660 nan 8.250 nan 0.000 0.434 258 A N 0.695 123.506 122.820 -0.015 0.000 2.325 258 A HA 0.303 4.601 4.320 -0.037 0.000 0.333 258 A C 0.656 178.023 177.584 -0.361 0.000 1.155 258 A CA -0.629 51.236 52.037 -0.286 0.000 0.814 258 A CB 0.958 19.558 19.000 -0.667 0.000 1.206 258 A HN 0.784 nan 8.150 nan 0.000 0.482 259 S N 0.375 115.767 115.700 -0.514 0.000 2.575 259 S HA 0.320 4.767 4.470 -0.037 0.000 0.215 259 S C 0.090 174.706 174.600 0.027 0.000 0.966 259 S CA 0.090 58.036 58.200 -0.423 0.000 0.911 259 S CB -0.722 61.787 63.200 -1.150 0.000 0.780 259 S HN 1.029 nan 8.310 nan 0.000 0.514 260 F N -0.321 119.586 119.950 -0.072 0.000 2.603 260 F HA 0.823 5.327 4.527 -0.038 0.000 0.317 260 F C -0.425 175.256 175.800 -0.199 0.000 1.066 260 F CA -1.646 56.267 58.000 -0.145 0.000 0.941 260 F CB 1.172 40.037 39.000 -0.226 0.000 1.291 260 F HN -0.149 nan 8.300 nan 0.000 0.472 261 K N 0.000 120.185 120.400 -0.359 0.000 2.780 261 K HA 0.000 4.298 4.320 -0.037 0.000 0.191 261 K CA 0.000 56.044 56.287 -0.405 0.000 0.838 261 K CB 0.000 32.123 32.500 -0.628 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543