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 5cac_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 RQIKASF 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 0.000 175.319 175.328 -0.014 0.000 0.993 4 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 4 H CB 0.000 29.705 29.762 -0.095 0.000 1.292 5 W N 4.320 125.347 121.300 -0.456 0.000 2.123 5 W HA 0.522 5.189 4.660 0.012 0.000 0.351 5 W C -0.499 175.835 176.519 -0.308 0.000 1.292 5 W CA 0.616 57.723 57.345 -0.398 0.000 1.263 5 W CB -0.156 28.863 29.460 -0.735 0.000 1.165 5 W HN 0.881 nan 8.180 nan 0.000 0.590 6 G N 1.287 110.082 108.800 -0.007 0.000 2.510 6 G HA2 0.338 4.283 3.960 -0.026 0.000 0.277 6 G HA3 0.338 4.283 3.960 -0.026 0.000 0.277 6 G C -1.822 172.973 174.900 -0.176 0.000 1.223 6 G CA -0.674 44.232 45.100 -0.322 0.000 0.887 6 G HN 0.476 nan 8.290 nan 0.000 0.485 7 Y N 0.760 120.987 120.300 -0.123 0.000 2.641 7 Y HA 0.472 4.999 4.550 -0.039 0.000 0.248 7 Y C 1.575 177.408 175.900 -0.112 0.000 1.170 7 Y CA -0.259 57.798 58.100 -0.071 0.000 1.201 7 Y CB 0.900 39.307 38.460 -0.088 0.000 1.232 7 Y HN 0.673 nan 8.280 nan 0.000 0.537 8 G N 0.283 109.083 108.800 0.000 0.000 2.616 8 G HA2 0.105 4.050 3.960 -0.026 0.000 0.268 8 G HA3 0.105 4.050 3.960 -0.026 0.000 0.268 8 G C 0.816 175.677 174.900 -0.066 0.000 1.213 8 G CA -0.388 44.701 45.100 -0.017 0.000 0.926 8 G HN 0.215 nan 8.290 nan 0.000 0.523 9 K N -1.270 119.036 120.400 -0.157 0.000 2.211 9 K HA -0.056 4.249 4.320 -0.026 0.000 0.203 9 K C 1.982 178.383 176.600 -0.333 0.000 1.050 9 K CA 1.387 57.511 56.287 -0.272 0.000 0.945 9 K CB -0.118 32.111 32.500 -0.451 0.000 0.732 9 K HN 0.696 nan 8.250 nan 0.000 0.451 10 H N -0.981 118.048 119.070 -0.069 0.000 2.497 10 H HA 0.056 4.595 4.556 -0.028 0.000 0.282 10 H C 0.601 175.634 175.328 -0.491 0.000 1.003 10 H CA 1.081 56.978 56.048 -0.251 0.000 1.307 10 H CB 0.217 29.899 29.762 -0.133 0.000 1.437 10 H HN 0.343 nan 8.280 nan 0.000 0.544 11 N N 0.165 118.777 118.700 -0.147 0.000 2.238 11 N HA 0.105 4.829 4.740 -0.026 0.000 0.235 11 N C 0.634 176.250 175.510 0.177 0.000 1.209 11 N CA 0.159 53.187 53.050 -0.036 0.000 0.879 11 N CB -0.054 38.446 38.487 0.021 0.000 1.136 11 N HN 0.167 nan 8.380 nan 0.000 0.517 12 G N 1.435 110.296 108.800 0.102 0.000 2.716 12 G HA2 0.192 4.137 3.960 -0.026 0.000 0.251 12 G HA3 0.192 4.137 3.960 -0.026 0.000 0.251 12 G C -1.367 173.265 174.900 -0.447 0.000 1.224 12 G CA -0.856 44.222 45.100 -0.036 0.000 0.891 12 G HN 0.000 nan 8.290 nan 0.000 0.561 13 P HA -0.146 nan 4.420 nan 0.000 0.218 13 P C 1.626 178.398 177.300 -0.880 0.000 1.146 13 P CA 1.490 63.521 63.100 -1.781 0.000 0.820 13 P CB 0.147 31.041 31.700 -1.343 0.000 0.778 14 E N -1.332 118.596 120.200 -0.453 0.000 2.478 14 E HA -0.178 4.157 4.350 -0.026 0.000 0.198 14 E C 1.248 177.757 176.600 -0.153 0.000 1.046 14 E CA 1.132 57.366 56.400 -0.276 0.000 0.870 14 E CB -1.047 28.480 29.700 -0.287 0.000 0.818 14 E HN 0.480 nan 8.360 nan 0.000 0.527 15 H N -1.430 117.620 119.070 -0.034 0.000 2.729 15 H HA 0.065 4.606 4.556 -0.024 0.000 0.263 15 H C 1.094 176.531 175.328 0.182 0.000 0.961 15 H CA 0.059 56.166 56.048 0.098 0.000 1.217 15 H CB 0.018 29.832 29.762 0.087 0.000 1.447 15 H HN 0.153 nan 8.280 nan 0.000 0.496 16 W N 2.211 123.599 121.300 0.146 0.000 2.308 16 W HA -0.198 4.448 4.660 -0.023 0.000 0.301 16 W C 2.462 179.042 176.519 0.101 0.000 1.220 16 W CA 1.552 58.960 57.345 0.106 0.000 1.240 16 W CB -1.382 28.085 29.460 0.011 0.000 1.142 16 W HN 0.589 nan 8.180 nan 0.000 0.521 17 H N -0.720 118.509 119.070 0.265 0.000 2.426 17 H HA -0.097 4.444 4.556 -0.025 0.000 0.298 17 H C 1.937 177.321 175.328 0.093 0.000 1.107 17 H CA 2.033 58.170 56.048 0.149 0.000 1.298 17 H CB -0.732 29.072 29.762 0.071 0.000 1.377 17 H HN 0.053 nan 8.280 nan 0.000 0.519 18 K N 0.012 120.073 120.400 -0.565 0.000 2.057 18 K HA -0.130 4.175 4.320 -0.026 0.000 0.207 18 K C 1.462 177.932 176.600 -0.217 0.000 1.049 18 K CA 1.620 57.678 56.287 -0.382 0.000 0.931 18 K CB 0.095 32.393 32.500 -0.336 0.000 0.714 18 K HN 0.430 nan 8.250 nan 0.000 0.440 19 D N -0.922 119.343 120.400 -0.224 0.000 2.301 19 D HA 0.022 4.647 4.640 -0.026 0.000 0.206 19 D C -0.306 175.474 176.300 -0.866 0.000 0.979 19 D CA 0.757 54.443 54.000 -0.524 0.000 0.874 19 D CB 0.473 40.915 40.800 -0.598 0.000 0.968 19 D HN 0.030 nan 8.370 nan 0.000 0.510 20 F N 0.749 120.667 119.950 -0.054 0.000 2.691 20 F HA 0.275 4.785 4.527 -0.028 0.000 0.371 20 F C -1.704 174.106 175.800 0.017 0.000 1.159 20 F CA -1.911 56.061 58.000 -0.047 0.000 1.174 20 F CB 1.793 40.718 39.000 -0.125 0.000 1.419 20 F HN -0.236 nan 8.300 nan 0.000 0.514 21 P HA -0.217 nan 4.420 nan 0.000 0.218 21 P C 1.892 179.265 177.300 0.121 0.000 1.146 21 P CA 1.322 64.492 63.100 0.116 0.000 0.813 21 P CB 0.661 32.398 31.700 0.061 0.000 0.778 22 I N -0.406 120.237 120.570 0.121 0.000 2.567 22 I HA -0.227 3.928 4.170 -0.026 0.000 0.257 22 I C 2.135 178.313 176.117 0.100 0.000 1.184 22 I CA 0.860 62.216 61.300 0.093 0.000 1.451 22 I CB -0.331 37.715 38.000 0.076 0.000 1.089 22 I HN -0.113 nan 8.210 nan 0.000 0.441 23 A N 0.582 123.489 122.820 0.144 0.000 2.042 23 A HA -0.242 4.062 4.320 -0.026 0.000 0.222 23 A C 1.964 179.601 177.584 0.088 0.000 1.167 23 A CA 1.721 53.847 52.037 0.148 0.000 0.649 23 A CB -0.390 18.752 19.000 0.237 0.000 0.809 23 A HN 0.489 nan 8.150 nan 0.000 0.457 24 K N -0.174 120.269 120.400 0.072 0.000 2.440 24 K HA 0.207 4.511 4.320 -0.026 0.000 0.206 24 K C 0.943 177.561 176.600 0.030 0.000 1.025 24 K CA 0.303 56.607 56.287 0.028 0.000 1.135 24 K CB 0.295 32.798 32.500 0.005 0.000 0.856 24 K HN 0.355 nan 8.250 nan 0.000 0.502 25 G N 1.476 110.303 108.800 0.045 0.000 2.647 25 G HA2 -0.070 3.874 3.960 -0.026 0.000 0.271 25 G HA3 -0.070 3.874 3.960 -0.026 0.000 0.271 25 G C 0.633 175.557 174.900 0.041 0.000 1.300 25 G CA -0.274 44.852 45.100 0.044 0.000 0.997 25 G HN 0.053 nan 8.290 nan 0.000 0.533 26 E N -0.470 119.757 120.200 0.044 0.000 2.318 26 E HA -0.031 4.303 4.350 -0.026 0.000 0.193 26 E C 1.441 178.080 176.600 0.066 0.000 0.998 26 E CA 0.455 56.883 56.400 0.046 0.000 0.859 26 E CB 0.233 29.958 29.700 0.041 0.000 0.812 26 E HN 0.647 nan 8.360 nan 0.000 0.492 27 R N 0.975 121.526 120.500 0.084 0.000 2.886 27 R HA 0.292 4.616 4.340 -0.026 0.000 0.306 27 R C 0.010 176.402 176.300 0.153 0.000 1.300 27 R CA -0.387 55.791 56.100 0.131 0.000 1.441 27 R CB 0.437 30.817 30.300 0.133 0.000 1.328 27 R HN -0.224 nan 8.270 nan 0.000 0.629 28 Q N 0.880 120.753 119.800 0.121 0.000 2.260 28 Q HA 0.387 4.712 4.340 -0.026 0.000 0.242 28 Q C -0.417 175.665 176.000 0.136 0.000 0.932 28 Q CA -0.150 55.722 55.803 0.115 0.000 0.891 28 Q CB 2.087 30.868 28.738 0.072 0.000 1.222 28 Q HN 0.389 nan 8.270 nan 0.000 0.453 29 S N 1.884 117.655 115.700 0.118 0.000 2.599 29 S HA 0.652 5.106 4.470 -0.026 0.000 0.294 29 S C -2.352 172.210 174.600 -0.064 0.000 1.094 29 S CA -1.102 57.111 58.200 0.023 0.000 0.931 29 S CB 2.179 65.391 63.200 0.019 0.000 1.093 29 S HN 0.457 nan 8.310 nan 0.000 0.488 30 P HA 0.541 nan 4.420 nan 0.000 0.302 30 P C -0.889 176.244 177.300 -0.280 0.000 1.307 30 P CA -0.422 62.359 63.100 -0.531 0.000 0.754 30 P CB 0.628 31.726 31.700 -1.003 0.000 1.298 31 V N -4.315 115.434 119.914 -0.274 0.000 3.181 31 V HA 0.575 4.679 4.120 -0.026 0.000 0.308 31 V C -1.094 174.935 176.094 -0.108 0.000 1.214 31 V CA -1.048 61.138 62.300 -0.191 0.000 1.053 31 V CB 1.444 33.077 31.823 -0.317 0.000 1.069 31 V HN 0.461 nan 8.190 nan 0.000 0.441 32 D N 0.905 121.226 120.400 -0.131 0.000 2.277 32 D HA 0.454 5.078 4.640 -0.026 0.000 0.249 32 D C -0.346 175.842 176.300 -0.187 0.000 1.134 32 D CA -0.194 53.736 54.000 -0.117 0.000 0.863 32 D CB 0.924 41.664 40.800 -0.100 0.000 1.143 32 D HN 0.666 nan 8.370 nan 0.000 0.458 33 I N 3.681 124.115 120.570 -0.227 0.000 2.287 33 I HA 0.130 4.284 4.170 -0.026 0.000 0.290 33 I C 0.041 175.951 176.117 -0.345 0.000 1.069 33 I CA -0.548 60.512 61.300 -0.399 0.000 1.237 33 I CB 0.850 38.432 38.000 -0.698 0.000 1.418 33 I HN 0.367 nan 8.210 nan 0.000 0.481 34 D N 5.412 125.661 120.400 -0.252 0.000 2.365 34 D HA 0.034 4.659 4.640 -0.026 0.000 0.237 34 D C 1.447 177.642 176.300 -0.174 0.000 1.190 34 D CA -0.149 53.762 54.000 -0.148 0.000 0.867 34 D CB 1.400 42.156 40.800 -0.073 0.000 1.050 34 D HN 0.651 nan 8.370 nan 0.000 0.491 35 T N 1.422 115.856 114.554 -0.201 0.000 2.881 35 T HA -0.187 4.148 4.350 -0.026 0.000 0.270 35 T C 1.480 176.020 174.700 -0.267 0.000 1.068 35 T CA 1.063 63.039 62.100 -0.206 0.000 1.131 35 T CB -0.228 68.536 68.868 -0.174 0.000 0.871 35 T HN 0.484 nan 8.240 nan 0.000 0.479 36 H N 0.586 119.673 119.070 0.028 0.000 2.448 36 H HA 0.128 4.668 4.556 -0.025 0.000 0.292 36 H C 2.256 177.593 175.328 0.015 0.000 1.035 36 H CA 1.539 57.603 56.048 0.027 0.000 1.349 36 H CB -0.302 29.470 29.762 0.016 0.000 1.425 36 H HN 0.422 nan 8.280 nan 0.000 0.539 37 T N 0.811 115.407 114.554 0.070 0.000 3.043 37 T HA 0.177 4.511 4.350 -0.026 0.000 0.263 37 T C 1.160 175.867 174.700 0.012 0.000 1.094 37 T CA 0.351 62.470 62.100 0.032 0.000 1.127 37 T CB -0.140 68.735 68.868 0.012 0.000 0.905 37 T HN 0.326 nan 8.240 nan 0.000 0.490 38 A N 1.859 124.679 122.820 0.000 0.000 2.445 38 A HA 0.321 4.626 4.320 -0.026 0.000 0.242 38 A C 0.386 177.991 177.584 0.035 0.000 1.075 38 A CA 0.039 52.092 52.037 0.027 0.000 0.777 38 A CB 0.246 19.303 19.000 0.095 0.000 1.013 38 A HN 0.152 nan 8.150 nan 0.000 0.493 39 K N 1.516 121.934 120.400 0.030 0.000 2.240 39 K HA 0.180 4.485 4.320 -0.026 0.000 0.271 39 K C -1.184 175.403 176.600 -0.022 0.000 1.018 39 K CA -0.350 55.949 56.287 0.019 0.000 0.874 39 K CB 1.030 33.537 32.500 0.013 0.000 1.098 39 K HN 0.707 nan 8.250 nan 0.000 0.458 40 Y N 3.442 123.683 120.300 -0.099 0.000 2.569 40 Y HA -0.045 4.489 4.550 -0.026 0.000 0.332 40 Y C -0.290 175.557 175.900 -0.090 0.000 1.120 40 Y CA 0.140 58.152 58.100 -0.147 0.000 1.416 40 Y CB 0.367 38.742 38.460 -0.143 0.000 1.210 40 Y HN 0.448 nan 8.280 nan 0.000 0.528 41 D N 9.099 129.011 120.400 -0.815 0.000 2.471 41 D HA 0.268 4.893 4.640 -0.026 0.000 0.245 41 D C -2.252 173.555 176.300 -0.823 0.000 1.116 41 D CA -2.565 51.105 54.000 -0.550 0.000 0.853 41 D CB 2.022 42.666 40.800 -0.260 0.000 1.123 41 D HN 0.381 nan 8.370 nan 0.000 0.540 42 P HA -0.023 nan 4.420 nan 0.000 0.240 42 P C 0.761 177.977 177.300 -0.140 0.000 1.190 42 P CA 0.299 63.220 63.100 -0.298 0.000 0.781 42 P CB 0.251 32.020 31.700 0.115 0.000 0.931 43 S N -1.445 114.175 115.700 -0.133 0.000 2.593 43 S HA 0.094 4.548 4.470 -0.026 0.000 0.217 43 S C 0.747 175.310 174.600 -0.062 0.000 0.966 43 S CA -0.319 57.841 58.200 -0.067 0.000 0.914 43 S CB -0.756 62.413 63.200 -0.051 0.000 0.776 43 S HN -0.043 nan 8.310 nan 0.000 0.523 44 L N 2.802 123.963 121.223 -0.104 0.000 2.305 44 L HA 0.477 4.802 4.340 -0.026 0.000 0.281 44 L C -0.118 176.751 176.870 -0.001 0.000 1.085 44 L CA -0.112 54.704 54.840 -0.040 0.000 0.813 44 L CB 0.817 42.820 42.059 -0.093 0.000 1.157 44 L HN 0.099 nan 8.230 nan 0.000 0.436 45 K N 5.211 125.639 120.400 0.046 0.000 2.126 45 K HA 0.430 4.734 4.320 -0.026 0.000 0.257 45 K C -2.282 174.383 176.600 0.108 0.000 1.007 45 K CA -1.427 54.889 56.287 0.048 0.000 0.928 45 K CB 0.033 32.545 32.500 0.020 0.000 1.013 45 K HN 0.402 nan 8.250 nan 0.000 0.473 46 P HA -0.010 nan 4.420 nan 0.000 0.268 46 P C -0.693 176.634 177.300 0.044 0.000 1.205 46 P CA -0.025 63.130 63.100 0.093 0.000 0.771 46 P CB 0.389 32.109 31.700 0.034 0.000 0.858 47 L N 1.312 122.556 121.223 0.035 0.000 2.467 47 L HA 0.212 4.536 4.340 -0.026 0.000 0.270 47 L C 0.942 177.736 176.870 -0.127 0.000 1.205 47 L CA 0.415 55.171 54.840 -0.140 0.000 0.828 47 L CB 0.231 42.140 42.059 -0.251 0.000 1.101 47 L HN 0.356 nan 8.230 nan 0.000 0.479 48 S N 1.810 117.408 115.700 -0.171 0.000 2.669 48 S HA 0.487 4.941 4.470 -0.026 0.000 0.315 48 S C -0.729 173.730 174.600 -0.235 0.000 1.106 48 S CA -0.629 57.474 58.200 -0.163 0.000 1.107 48 S CB 0.784 63.912 63.200 -0.120 0.000 0.990 48 S HN 0.286 nan 8.310 nan 0.000 0.471 49 V N 5.270 125.018 119.914 -0.278 0.000 2.311 49 V HA 0.434 4.539 4.120 -0.026 0.000 0.275 49 V C -0.217 175.636 176.094 -0.401 0.000 1.022 49 V CA -0.554 61.473 62.300 -0.456 0.000 0.830 49 V CB 1.185 32.680 31.823 -0.546 0.000 1.012 49 V HN 0.868 nan 8.190 nan 0.000 0.452 50 S N 5.323 120.832 115.700 -0.318 0.000 2.532 50 S HA 0.501 4.955 4.470 -0.026 0.000 0.318 50 S C -0.351 174.265 174.600 0.026 0.000 1.083 50 S CA -0.425 57.697 58.200 -0.131 0.000 1.131 50 S CB 0.379 63.548 63.200 -0.052 0.000 0.973 50 S HN 0.635 nan 8.310 nan 0.000 0.468 51 Y N 1.717 122.000 120.300 -0.028 0.000 2.612 51 Y HA 0.134 4.670 4.550 -0.023 0.000 0.250 51 Y C 1.676 177.569 175.900 -0.010 0.000 1.175 51 Y CA -1.570 56.514 58.100 -0.027 0.000 1.205 51 Y CB -0.174 38.262 38.460 -0.039 0.000 1.201 51 Y HN 0.614 nan 8.280 nan 0.000 0.532 52 D N -0.424 120.052 120.400 0.127 0.000 2.218 52 D HA -0.216 4.409 4.640 -0.026 0.000 0.204 52 D C 1.172 177.515 176.300 0.071 0.000 0.976 52 D CA 1.042 55.088 54.000 0.076 0.000 0.853 52 D CB 0.159 40.983 40.800 0.040 0.000 0.939 52 D HN 0.277 nan 8.370 nan 0.000 0.481 53 Q N 0.171 120.020 119.800 0.081 0.000 2.247 53 Q HA 0.355 4.679 4.340 -0.026 0.000 0.204 53 Q C -0.018 176.041 176.000 0.098 0.000 0.872 53 Q CA -0.176 55.672 55.803 0.074 0.000 0.951 53 Q CB 0.732 29.507 28.738 0.062 0.000 1.099 53 Q HN 0.352 nan 8.270 nan 0.000 0.501 54 A N 0.069 122.959 122.820 0.115 0.000 2.531 54 A HA 0.244 4.548 4.320 -0.026 0.000 0.236 54 A C -0.129 177.600 177.584 0.242 0.000 1.062 54 A CA 0.444 52.579 52.037 0.163 0.000 0.760 54 A CB 0.274 19.335 19.000 0.102 0.000 0.995 54 A HN 0.211 nan 8.150 nan 0.000 0.501 55 T N 2.474 117.234 114.554 0.343 0.000 2.991 55 T HA 0.425 4.760 4.350 -0.026 0.000 0.347 55 T C 0.176 174.944 174.700 0.114 0.000 1.122 55 T CA -0.033 62.189 62.100 0.203 0.000 1.062 55 T CB 0.295 69.237 68.868 0.123 0.000 1.043 55 T HN 0.929 nan 8.240 nan 0.000 0.491 56 S N 3.095 118.729 115.700 -0.110 0.000 2.580 56 S HA 0.510 4.964 4.470 -0.026 0.000 0.274 56 S C 0.873 175.308 174.600 -0.276 0.000 1.329 56 S CA -0.804 57.026 58.200 -0.616 0.000 1.036 56 S CB 0.971 63.875 63.200 -0.494 0.000 0.919 56 S HN 0.560 nan 8.310 nan 0.000 0.515 57 L N 0.658 121.724 121.223 -0.262 0.000 2.519 57 L HA 0.398 4.722 4.340 -0.026 0.000 0.194 57 L C 0.723 177.558 176.870 -0.058 0.000 1.072 57 L CA -0.042 54.728 54.840 -0.117 0.000 0.845 57 L CB 0.039 42.047 42.059 -0.085 0.000 1.138 57 L HN 0.884 nan 8.230 nan 0.000 0.487 58 R N -0.775 119.688 120.500 -0.061 0.000 2.728 58 R HA 0.536 4.861 4.340 -0.026 0.000 0.274 58 R C -1.555 174.703 176.300 -0.071 0.000 1.030 58 R CA -0.589 55.509 56.100 -0.003 0.000 0.876 58 R CB 1.315 31.597 30.300 -0.030 0.000 1.259 58 R HN -0.031 nan 8.270 nan 0.000 0.468 59 I N 1.562 122.067 120.570 -0.108 0.000 2.509 59 I HA 0.631 4.785 4.170 -0.026 0.000 0.293 59 I C -1.627 174.397 176.117 -0.155 0.000 1.020 59 I CA -1.530 59.620 61.300 -0.251 0.000 1.088 59 I CB 1.902 39.560 38.000 -0.569 0.000 1.267 59 I HN 0.721 nan 8.210 nan 0.000 0.430 60 L N 7.854 129.008 121.223 -0.115 0.000 2.431 60 L HA 0.531 4.856 4.340 -0.026 0.000 0.266 60 L C -1.394 175.455 176.870 -0.035 0.000 0.978 60 L CA -0.312 54.481 54.840 -0.077 0.000 0.822 60 L CB 1.807 43.818 42.059 -0.079 0.000 1.310 60 L HN 0.567 nan 8.230 nan 0.000 0.409 61 N N 2.802 121.481 118.700 -0.036 0.000 2.462 61 N HA 0.203 4.928 4.740 -0.026 0.000 0.242 61 N C -0.339 175.137 175.510 -0.056 0.000 1.010 61 N CA -0.214 52.832 53.050 -0.006 0.000 0.939 61 N CB 0.678 39.162 38.487 -0.005 0.000 1.127 61 N HN 0.803 nan 8.380 nan 0.000 0.509 62 N N 3.000 121.626 118.700 -0.124 0.000 2.235 62 N HA 0.178 4.903 4.740 -0.026 0.000 0.209 62 N C 1.002 176.384 175.510 -0.212 0.000 1.122 62 N CA 0.251 53.185 53.050 -0.193 0.000 0.845 62 N CB 0.155 38.472 38.487 -0.284 0.000 1.004 62 N HN 0.636 nan 8.380 nan 0.000 0.499 63 G N 0.606 109.348 108.800 -0.097 0.000 2.213 63 G HA2 -0.309 3.635 3.960 -0.026 0.000 0.236 63 G HA3 -0.309 3.635 3.960 -0.026 0.000 0.236 63 G C 0.600 175.605 174.900 0.175 0.000 0.991 63 G CA 0.462 45.580 45.100 0.029 0.000 0.629 63 G HN 0.723 nan 8.290 nan 0.000 0.517 64 H N -1.057 118.131 119.070 0.197 0.000 3.535 64 H HA 0.721 5.280 4.556 0.004 0.000 0.260 64 H C 0.699 176.191 175.328 0.273 0.000 1.173 64 H CA 0.806 57.044 56.048 0.316 0.000 1.168 64 H CB 0.347 30.261 29.762 0.253 0.000 1.568 64 H HN 1.537 nan 8.280 nan 0.000 0.602 65 A N 1.197 124.073 122.820 0.094 0.000 2.462 65 A HA 0.441 4.746 4.320 -0.026 0.000 0.299 65 A C -2.082 175.552 177.584 0.084 0.000 1.047 65 A CA -0.573 51.523 52.037 0.098 0.000 0.581 65 A CB 0.083 19.085 19.000 0.004 0.000 1.466 65 A HN 0.244 nan 8.150 nan 0.000 0.616 66 F N 0.333 120.329 119.950 0.077 0.000 2.518 66 F HA 0.760 5.258 4.527 -0.047 0.000 0.323 66 F C -0.623 175.151 175.800 -0.044 0.000 1.129 66 F CA -0.834 57.135 58.000 -0.051 0.000 0.920 66 F CB 1.200 40.117 39.000 -0.138 0.000 1.160 66 F HN 0.486 nan 8.300 nan 0.000 0.440 67 N N 2.549 121.235 118.700 -0.023 0.000 2.400 67 N HA 0.548 5.273 4.740 -0.026 0.000 0.288 67 N C -1.523 173.870 175.510 -0.196 0.000 1.024 67 N CA -1.024 51.961 53.050 -0.109 0.000 0.894 67 N CB 2.655 41.089 38.487 -0.089 0.000 1.173 67 N HN 0.437 nan 8.380 nan 0.000 0.487 68 V N 2.454 122.116 119.914 -0.420 0.000 2.364 68 V HA 0.166 4.271 4.120 -0.026 0.000 0.272 68 V C -0.089 175.797 176.094 -0.347 0.000 1.036 68 V CA -0.327 61.624 62.300 -0.581 0.000 0.880 68 V CB 0.729 31.907 31.823 -1.074 0.000 0.991 68 V HN 0.666 nan 8.190 nan 0.000 0.460 69 E N 4.310 124.350 120.200 -0.267 0.000 2.204 69 E HA 0.629 4.964 4.350 -0.026 0.000 0.276 69 E C -1.348 175.082 176.600 -0.284 0.000 0.974 69 E CA -0.375 55.949 56.400 -0.127 0.000 0.815 69 E CB 1.868 31.512 29.700 -0.093 0.000 1.119 69 E HN 0.492 nan 8.360 nan 0.000 0.393 70 F N 0.631 120.577 119.950 -0.007 0.000 2.561 70 F HA 0.176 4.688 4.527 -0.025 0.000 0.321 70 F C 0.242 176.069 175.800 0.044 0.000 1.065 70 F CA -1.137 56.879 58.000 0.027 0.000 0.934 70 F CB 1.313 40.326 39.000 0.021 0.000 1.215 70 F HN 0.300 nan 8.300 nan 0.000 0.471 71 D N 1.874 122.406 120.400 0.221 0.000 2.342 71 D HA 0.041 4.665 4.640 -0.026 0.000 0.260 71 D C 0.035 176.453 176.300 0.198 0.000 1.278 71 D CA 0.088 54.187 54.000 0.165 0.000 0.910 71 D CB 0.340 41.211 40.800 0.118 0.000 1.079 71 D HN 0.540 nan 8.370 nan 0.000 0.496 72 D N 0.998 121.529 120.400 0.218 0.000 2.559 72 D HA -0.046 4.578 4.640 -0.026 0.000 0.234 72 D C 0.776 177.240 176.300 0.272 0.000 1.226 72 D CA -0.226 53.931 54.000 0.260 0.000 0.830 72 D CB -0.335 40.721 40.800 0.427 0.000 1.028 72 D HN 0.185 nan 8.370 nan 0.000 0.492 73 S N -1.367 114.446 115.700 0.188 0.000 2.562 73 S HA 0.089 4.543 4.470 -0.026 0.000 0.221 73 S C 0.731 175.404 174.600 0.122 0.000 0.975 73 S CA -0.041 58.256 58.200 0.163 0.000 0.918 73 S CB 0.112 63.382 63.200 0.115 0.000 0.772 73 S HN 0.274 nan 8.310 nan 0.000 0.531 74 Q N -0.233 119.626 119.800 0.098 0.000 2.511 74 Q HA 0.311 4.636 4.340 -0.026 0.000 0.289 74 Q C -1.804 174.213 176.000 0.028 0.000 1.021 74 Q CA -0.827 55.010 55.803 0.056 0.000 0.785 74 Q CB 1.380 30.149 28.738 0.050 0.000 1.472 74 Q HN 0.002 nan 8.270 nan 0.000 0.411 75 D N 1.390 121.792 120.400 0.002 0.000 2.848 75 D HA 0.042 4.666 4.640 -0.026 0.000 0.232 75 D C 0.260 176.566 176.300 0.011 0.000 1.107 75 D CA 0.584 54.572 54.000 -0.020 0.000 1.020 75 D CB 0.267 41.047 40.800 -0.033 0.000 1.148 75 D HN 0.272 nan 8.370 nan 0.000 0.453 76 K N 0.067 120.487 120.400 0.032 0.000 2.067 76 K HA 0.153 4.458 4.320 -0.026 0.000 0.203 76 K C 0.771 177.416 176.600 0.075 0.000 1.048 76 K CA 0.550 56.870 56.287 0.056 0.000 0.954 76 K CB 0.460 33.005 32.500 0.076 0.000 0.737 76 K HN 0.089 nan 8.250 nan 0.000 0.444 77 A N 1.582 124.446 122.820 0.074 0.000 2.311 77 A HA 0.520 4.825 4.320 -0.026 0.000 0.306 77 A C -0.608 177.093 177.584 0.196 0.000 1.189 77 A CA -0.681 51.453 52.037 0.161 0.000 0.791 77 A CB 0.777 19.757 19.000 -0.033 0.000 1.172 77 A HN 0.042 nan 8.150 nan 0.000 0.481 78 V N 0.646 120.685 119.914 0.208 0.000 3.130 78 V HA 0.824 4.929 4.120 -0.026 0.000 0.310 78 V C -0.944 175.155 176.094 0.010 0.000 1.158 78 V CA -0.982 61.396 62.300 0.130 0.000 1.029 78 V CB 1.951 33.784 31.823 0.016 0.000 1.057 78 V HN 0.836 nan 8.190 nan 0.000 0.436 79 L N 2.458 123.634 121.223 -0.078 0.000 2.385 79 L HA 0.770 5.094 4.340 -0.026 0.000 0.273 79 L C -0.661 176.092 176.870 -0.195 0.000 0.990 79 L CA -0.442 54.229 54.840 -0.281 0.000 0.821 79 L CB 1.906 43.588 42.059 -0.628 0.000 1.279 79 L HN 1.131 nan 8.230 nan 0.000 0.412 80 K N 2.607 122.892 120.400 -0.192 0.000 2.507 80 K HA 0.838 5.143 4.320 -0.026 0.000 0.284 80 K C -0.151 176.357 176.600 -0.153 0.000 1.038 80 K CA -0.319 55.891 56.287 -0.129 0.000 0.903 80 K CB 1.776 34.238 32.500 -0.064 0.000 1.531 80 K HN 0.695 nan 8.250 nan 0.000 0.430 81 G N -0.443 108.294 108.800 -0.105 0.000 2.584 81 G HA2 0.161 4.106 3.960 -0.026 0.000 0.229 81 G HA3 0.161 4.106 3.960 -0.026 0.000 0.229 81 G C 0.550 175.379 174.900 -0.118 0.000 1.320 81 G CA 0.347 45.395 45.100 -0.086 0.000 0.891 81 G HN 1.748 nan 8.290 nan 0.000 0.573 82 G N -0.833 107.922 108.800 -0.075 0.000 2.582 82 G HA2 0.013 3.958 3.960 -0.026 0.000 0.288 82 G HA3 0.013 3.958 3.960 -0.026 0.000 0.288 82 G C -0.513 174.378 174.900 -0.014 0.000 1.247 82 G CA 1.548 46.607 45.100 -0.069 0.000 0.972 82 G HN 1.589 nan 8.290 nan 0.000 0.557 83 P HA 0.274 nan 4.420 nan 0.000 0.255 83 P C 0.638 177.905 177.300 -0.055 0.000 1.248 83 P CA 0.147 63.238 63.100 -0.016 0.000 0.807 83 P CB -0.009 31.705 31.700 0.023 0.000 1.150 84 L N 0.374 121.529 121.223 -0.114 0.000 2.395 84 L HA 0.356 4.681 4.340 -0.026 0.000 0.269 84 L C 0.373 177.247 176.870 0.007 0.000 1.133 84 L CA -0.229 54.557 54.840 -0.090 0.000 0.812 84 L CB 0.368 42.278 42.059 -0.248 0.000 1.125 84 L HN -0.231 nan 8.230 nan 0.000 0.452 85 D N 2.220 122.673 120.400 0.089 0.000 2.344 85 D HA 0.536 5.161 4.640 -0.026 0.000 0.239 85 D C 0.385 176.747 176.300 0.103 0.000 1.064 85 D CA 0.434 54.477 54.000 0.072 0.000 0.829 85 D CB 1.921 42.751 40.800 0.051 0.000 1.129 85 D HN 0.770 nan 8.370 nan 0.000 0.506 86 G N 2.120 110.947 108.800 0.045 0.000 2.728 86 G HA2 -0.163 3.781 3.960 -0.026 0.000 0.294 86 G HA3 -0.163 3.781 3.960 -0.026 0.000 0.294 86 G C -0.452 174.481 174.900 0.055 0.000 1.342 86 G CA -0.856 44.242 45.100 -0.003 0.000 0.866 86 G HN 0.421 nan 8.290 nan 0.000 0.534 87 T N 0.709 115.236 114.554 -0.045 0.000 2.795 87 T HA 0.610 4.944 4.350 -0.026 0.000 0.282 87 T C -0.975 173.637 174.700 -0.147 0.000 0.980 87 T CA 0.053 62.129 62.100 -0.041 0.000 1.012 87 T CB 1.249 70.056 68.868 -0.101 0.000 0.936 87 T HN 0.514 nan 8.240 nan 0.000 0.457 88 Y N 1.666 121.866 120.300 -0.167 0.000 2.331 88 Y HA 0.459 4.992 4.550 -0.027 0.000 0.334 88 Y C 0.707 176.514 175.900 -0.156 0.000 0.960 88 Y CA -1.120 56.878 58.100 -0.170 0.000 1.130 88 Y CB 1.248 39.639 38.460 -0.115 0.000 1.164 88 Y HN 0.385 nan 8.280 nan 0.000 0.458 89 R N 2.616 122.951 120.500 -0.274 0.000 2.297 89 R HA 0.391 4.715 4.340 -0.026 0.000 0.308 89 R C -0.909 175.320 176.300 -0.118 0.000 1.029 89 R CA -1.087 54.847 56.100 -0.276 0.000 0.929 89 R CB 1.137 31.087 30.300 -0.584 0.000 1.046 89 R HN 0.533 nan 8.270 nan 0.000 0.461 90 L N 4.242 125.450 121.223 -0.025 0.000 2.410 90 L HA 0.093 4.417 4.340 -0.026 0.000 0.273 90 L C 0.511 177.344 176.870 -0.062 0.000 1.144 90 L CA 0.793 55.469 54.840 -0.273 0.000 0.863 90 L CB 0.539 42.291 42.059 -0.512 0.000 1.140 90 L HN 0.801 nan 8.230 nan 0.000 0.463 91 I N 2.563 123.163 120.570 0.051 0.000 3.194 91 I HA 0.164 4.318 4.170 -0.026 0.000 0.271 91 I C -0.117 176.113 176.117 0.189 0.000 1.150 91 I CA 0.156 61.578 61.300 0.204 0.000 1.440 91 I CB 0.294 38.468 38.000 0.290 0.000 1.276 91 I HN 0.901 nan 8.210 nan 0.000 0.457 92 Q N 0.170 120.052 119.800 0.137 0.000 2.687 92 Q HA 0.411 4.736 4.340 -0.026 0.000 0.295 92 Q C -1.275 174.829 176.000 0.175 0.000 0.920 92 Q CA -0.802 55.104 55.803 0.171 0.000 0.766 92 Q CB 1.518 30.290 28.738 0.057 0.000 1.467 92 Q HN 0.173 nan 8.270 nan 0.000 0.415 93 F N -1.107 118.920 119.950 0.129 0.000 2.601 93 F HA 0.919 5.435 4.527 -0.018 0.000 0.309 93 F C -1.045 174.707 175.800 -0.081 0.000 1.089 93 F CA -0.539 57.434 58.000 -0.046 0.000 0.940 93 F CB 1.992 40.923 39.000 -0.114 0.000 1.273 93 F HN 0.905 nan 8.300 nan 0.000 0.450 94 H N -0.121 118.960 119.070 0.018 0.000 2.918 94 H HA 0.649 5.193 4.556 -0.020 0.000 0.303 94 H C -2.315 172.762 175.328 -0.419 0.000 1.380 94 H CA -1.156 54.734 56.048 -0.264 0.000 1.134 94 H CB 1.697 31.346 29.762 -0.188 0.000 1.842 94 H HN 0.665 nan 8.280 nan 0.000 0.533 95 F N -0.374 119.492 119.950 -0.140 0.000 2.640 95 F HA 0.515 5.022 4.527 -0.033 0.000 0.324 95 F C -0.034 175.756 175.800 -0.016 0.000 1.077 95 F CA -0.712 57.308 58.000 0.033 0.000 0.965 95 F CB 1.845 41.005 39.000 0.267 0.000 1.351 95 F HN 0.434 nan 8.300 nan 0.000 0.487 96 H N 0.122 119.542 119.070 0.583 0.000 2.689 96 H HA 0.351 4.895 4.556 -0.021 0.000 0.346 96 H C -1.555 174.099 175.328 0.544 0.000 1.037 96 H CA -0.887 55.375 56.048 0.357 0.000 1.234 96 H CB 2.049 31.989 29.762 0.297 0.000 1.572 96 H HN 0.818 nan 8.280 nan 0.000 0.524 97 W N 2.027 123.600 121.300 0.456 0.000 3.018 97 W HA 0.706 5.339 4.660 -0.045 0.000 0.352 97 W C -0.784 175.965 176.519 0.384 0.000 1.230 97 W CA -1.302 56.263 57.345 0.366 0.000 1.162 97 W CB 0.515 30.210 29.460 0.391 0.000 1.483 97 W HN 0.670 nan 8.180 nan 0.000 0.584 98 G N -0.249 108.849 108.800 0.497 0.000 2.820 98 G HA2 0.435 4.380 3.960 -0.026 0.000 0.291 98 G HA3 0.435 4.380 3.960 -0.026 0.000 0.291 98 G C 0.194 175.336 174.900 0.403 0.000 1.323 98 G CA -0.403 44.950 45.100 0.422 0.000 1.055 98 G HN 0.907 nan 8.290 nan 0.000 0.520 99 S N -1.549 114.334 115.700 0.306 0.000 2.458 99 S HA 0.238 4.693 4.470 -0.026 0.000 0.223 99 S C 0.465 175.173 174.600 0.179 0.000 1.019 99 S CA 0.361 58.700 58.200 0.231 0.000 0.937 99 S CB -0.065 63.246 63.200 0.185 0.000 0.788 99 S HN 0.168 nan 8.310 nan 0.000 0.511 100 L N 1.868 123.192 121.223 0.168 0.000 2.354 100 L HA 0.528 4.852 4.340 -0.026 0.000 0.264 100 L C 0.203 177.131 176.870 0.097 0.000 1.008 100 L CA -0.550 54.357 54.840 0.111 0.000 0.819 100 L CB 1.546 43.661 42.059 0.093 0.000 1.339 100 L HN -0.114 nan 8.230 nan 0.000 0.420 101 D N 1.417 121.852 120.400 0.057 0.000 2.263 101 D HA -0.065 4.559 4.640 -0.026 0.000 0.208 101 D C 1.588 177.894 176.300 0.010 0.000 0.971 101 D CA 1.201 55.222 54.000 0.036 0.000 0.867 101 D CB 0.236 41.045 40.800 0.015 0.000 0.929 101 D HN 0.809 nan 8.370 nan 0.000 0.492 102 G N 0.020 108.819 108.800 -0.001 0.000 3.026 102 G HA2 0.012 3.957 3.960 -0.026 0.000 0.208 102 G HA3 0.012 3.957 3.960 -0.026 0.000 0.208 102 G C 0.388 175.238 174.900 -0.083 0.000 1.169 102 G CA -0.059 45.013 45.100 -0.047 0.000 0.788 102 G HN 0.364 nan 8.290 nan 0.000 0.533 103 Q N -3.298 116.459 119.800 -0.072 0.000 2.522 103 Q HA 0.580 4.905 4.340 -0.026 0.000 0.285 103 Q C 0.013 175.898 176.000 -0.191 0.000 0.982 103 Q CA -0.452 55.227 55.803 -0.207 0.000 0.805 103 Q CB 1.382 30.059 28.738 -0.102 0.000 1.457 103 Q HN 0.368 nan 8.270 nan 0.000 0.394 104 G N 0.769 109.234 108.800 -0.559 0.000 3.505 104 G HA2 -0.136 3.809 3.960 -0.026 0.000 0.210 104 G HA3 -0.136 3.809 3.960 -0.026 0.000 0.210 104 G C 0.009 174.789 174.900 -0.201 0.000 1.047 104 G CA 0.076 45.020 45.100 -0.258 0.000 0.884 104 G HN 1.186 nan 8.290 nan 0.000 0.434 105 S N 0.723 116.351 115.700 -0.121 0.000 2.579 105 S HA 0.520 4.974 4.470 -0.026 0.000 0.275 105 S C 0.848 175.434 174.600 -0.023 0.000 1.345 105 S CA 0.738 59.014 58.200 0.128 0.000 1.031 105 S CB 1.979 65.420 63.200 0.401 0.000 0.892 105 S HN 0.427 nan 8.310 nan 0.000 0.529 106 E N 0.943 121.228 120.200 0.142 0.000 2.065 106 E HA 0.027 4.361 4.350 -0.026 0.000 0.191 106 E C -0.018 176.546 176.600 -0.060 0.000 0.960 106 E CA 0.488 56.906 56.400 0.029 0.000 0.824 106 E CB -0.193 29.477 29.700 -0.050 0.000 0.793 106 E HN 0.785 nan 8.360 nan 0.000 0.459 107 H N 0.492 119.676 119.070 0.190 0.000 2.679 107 H HA 0.131 4.672 4.556 -0.026 0.000 0.369 107 H C 0.043 175.525 175.328 0.257 0.000 1.178 107 H CA 0.551 56.725 56.048 0.210 0.000 1.419 107 H CB 0.911 30.847 29.762 0.291 0.000 1.458 107 H HN 0.037 nan 8.280 nan 0.000 0.605 108 T N -1.076 113.607 114.554 0.215 0.000 2.900 108 T HA 0.566 4.900 4.350 -0.026 0.000 0.295 108 T C -1.024 173.654 174.700 -0.036 0.000 1.044 108 T CA -1.020 61.092 62.100 0.020 0.000 0.995 108 T CB 1.087 69.918 68.868 -0.062 0.000 1.072 108 T HN 0.278 nan 8.240 nan 0.000 0.473 109 V N 2.843 122.690 119.914 -0.112 0.000 2.357 109 V HA 0.369 4.474 4.120 -0.026 0.000 0.284 109 V C -0.270 175.756 176.094 -0.114 0.000 1.018 109 V CA -0.581 61.635 62.300 -0.139 0.000 0.841 109 V CB 0.766 32.551 31.823 -0.062 0.000 0.991 109 V HN 1.126 nan 8.190 nan 0.000 0.437 110 D N 4.518 124.847 120.400 -0.119 0.000 2.708 110 D HA -0.182 4.443 4.640 -0.026 0.000 0.236 110 D C 1.029 177.288 176.300 -0.069 0.000 1.146 110 D CA 0.960 54.921 54.000 -0.066 0.000 0.662 110 D CB -0.464 40.324 40.800 -0.020 0.000 1.059 110 D HN 0.845 nan 8.370 nan 0.000 0.428 111 K N -2.695 117.654 120.400 -0.086 0.000 3.500 111 K HA -0.263 4.042 4.320 -0.026 0.000 0.313 111 K C 0.516 177.043 176.600 -0.121 0.000 1.338 111 K CA 1.233 57.468 56.287 -0.087 0.000 0.963 111 K CB -1.299 31.162 32.500 -0.065 0.000 1.267 111 K HN 0.571 nan 8.250 nan 0.000 0.448 112 K N 2.191 122.496 120.400 -0.159 0.000 2.297 112 K HA 0.192 4.496 4.320 -0.026 0.000 0.286 112 K C -0.489 175.922 176.600 -0.316 0.000 1.053 112 K CA -0.128 56.009 56.287 -0.251 0.000 0.940 112 K CB 0.608 32.921 32.500 -0.312 0.000 1.019 112 K HN -0.048 nan 8.250 nan 0.000 0.475 113 K N 3.158 123.359 120.400 -0.332 0.000 2.159 113 K HA 0.232 4.536 4.320 -0.026 0.000 0.266 113 K C -1.038 175.326 176.600 -0.393 0.000 0.975 113 K CA -0.643 55.460 56.287 -0.307 0.000 0.865 113 K CB 0.992 33.314 32.500 -0.297 0.000 1.087 113 K HN 0.365 nan 8.250 nan 0.000 0.446 114 Y N 0.056 120.229 120.300 -0.213 0.000 2.458 114 Y HA 0.235 4.769 4.550 -0.027 0.000 0.322 114 Y C 1.411 177.295 175.900 -0.027 0.000 1.259 114 Y CA -0.253 57.785 58.100 -0.103 0.000 1.302 114 Y CB 1.135 39.568 38.460 -0.045 0.000 1.314 114 Y HN 0.744 nan 8.280 nan 0.000 0.509 115 A N 0.932 123.874 122.820 0.203 0.000 1.972 115 A HA 0.298 4.603 4.320 -0.026 0.000 0.219 115 A C 0.831 178.556 177.584 0.234 0.000 1.169 115 A CA 1.795 53.924 52.037 0.152 0.000 0.635 115 A CB -0.580 18.490 19.000 0.116 0.000 0.810 115 A HN 0.767 nan 8.150 nan 0.000 0.446 116 A N -1.905 121.108 122.820 0.321 0.000 2.581 116 A HA 0.677 4.982 4.320 -0.026 0.000 0.290 116 A C -1.038 176.820 177.584 0.457 0.000 1.119 116 A CA -0.313 51.981 52.037 0.429 0.000 0.670 116 A CB 0.773 20.047 19.000 0.458 0.000 1.280 116 A HN 0.186 nan 8.150 nan 0.000 0.425 117 E N 0.068 120.549 120.200 0.469 0.000 2.274 117 E HA 0.472 4.807 4.350 -0.026 0.000 0.269 117 E C -1.900 174.796 176.600 0.161 0.000 0.891 117 E CA -0.626 55.956 56.400 0.304 0.000 0.784 117 E CB 1.666 31.505 29.700 0.232 0.000 1.225 117 E HN 0.716 nan 8.360 nan 0.000 0.412 118 L N 4.712 125.977 121.223 0.071 0.000 2.292 118 L HA 0.413 4.738 4.340 -0.026 0.000 0.284 118 L C -1.465 175.290 176.870 -0.192 0.000 1.065 118 L CA 0.050 54.751 54.840 -0.232 0.000 0.806 118 L CB 0.747 42.696 42.059 -0.183 0.000 1.175 118 L HN 0.605 nan 8.230 nan 0.000 0.431 119 H N 5.435 124.352 119.070 -0.254 0.000 2.727 119 H HA 0.493 5.033 4.556 -0.027 0.000 0.330 119 H C -1.085 174.116 175.328 -0.210 0.000 0.986 119 H CA -0.814 55.137 56.048 -0.163 0.000 1.251 119 H CB 1.456 31.163 29.762 -0.093 0.000 1.493 119 H HN 0.518 nan 8.280 nan 0.000 0.515 120 L N 4.523 125.783 121.223 0.063 0.000 2.277 120 L HA 0.279 4.603 4.340 -0.026 0.000 0.284 120 L C -0.488 176.391 176.870 0.016 0.000 1.028 120 L CA -0.731 54.126 54.840 0.027 0.000 0.835 120 L CB 1.145 43.253 42.059 0.082 0.000 1.215 120 L HN 0.376 nan 8.230 nan 0.000 0.425 121 V N 2.764 122.662 119.914 -0.028 0.000 2.406 121 V HA 0.300 4.404 4.120 -0.026 0.000 0.272 121 V C -0.388 175.682 176.094 -0.039 0.000 1.043 121 V CA -0.516 61.819 62.300 0.058 0.000 0.915 121 V CB 0.485 32.435 31.823 0.211 0.000 0.988 121 V HN 0.614 nan 8.190 nan 0.000 0.466 122 H N 3.568 122.749 119.070 0.186 0.000 2.690 122 H HA 0.645 5.187 4.556 -0.023 0.000 0.368 122 H C -0.717 174.858 175.328 0.412 0.000 1.150 122 H CA -0.730 55.455 56.048 0.227 0.000 1.174 122 H CB 1.598 31.436 29.762 0.127 0.000 1.684 122 H HN 0.796 nan 8.280 nan 0.000 0.538 123 W N 1.505 123.046 121.300 0.400 0.000 2.785 123 W HA 0.422 5.066 4.660 -0.026 0.000 0.333 123 W C -0.815 175.692 176.519 -0.020 0.000 1.062 123 W CA -0.911 56.576 57.345 0.236 0.000 1.233 123 W CB 1.044 30.646 29.460 0.236 0.000 1.413 123 W HN 0.459 nan 8.180 nan 0.000 0.489 124 N N 3.448 122.083 118.700 -0.108 0.000 2.434 124 N HA -0.032 4.692 4.740 -0.026 0.000 0.268 124 N C 0.662 176.125 175.510 -0.079 0.000 1.256 124 N CA 0.737 53.438 53.050 -0.581 0.000 0.914 124 N CB 0.868 39.077 38.487 -0.462 0.000 1.088 124 N HN 0.556 nan 8.380 nan 0.000 0.478 128 Y N 1.802 122.150 120.300 0.080 0.000 2.468 128 Y HA 0.304 4.839 4.550 -0.025 0.000 0.268 128 Y C 1.829 177.781 175.900 0.087 0.000 1.177 128 Y CA 0.538 58.677 58.100 0.064 0.000 1.265 128 Y CB 0.827 39.300 38.460 0.021 0.000 1.103 128 Y HN 0.423 nan 8.280 nan 0.000 0.522 129 G N 0.894 109.871 108.800 0.294 0.000 2.451 129 G HA2 -0.384 3.560 3.960 -0.026 0.000 0.253 129 G HA3 -0.384 3.560 3.960 -0.026 0.000 0.253 129 G C -0.091 174.872 174.900 0.106 0.000 1.033 129 G CA 1.036 46.284 45.100 0.246 0.000 0.633 129 G HN 0.556 nan 8.290 nan 0.000 0.537 130 D N -2.615 117.660 120.400 -0.208 0.000 2.654 130 D HA 0.500 5.124 4.640 -0.026 0.000 0.231 130 D C 0.480 176.263 176.300 -0.861 0.000 1.239 130 D CA -0.266 53.311 54.000 -0.704 0.000 0.790 130 D CB -0.027 40.594 40.800 -0.297 0.000 1.480 130 D HN 0.219 nan 8.370 nan 0.000 0.442 131 F N 1.814 120.946 119.950 -1.364 0.000 2.087 131 F HA -0.056 4.458 4.527 -0.021 0.000 0.299 131 F C 2.164 177.726 175.800 -0.397 0.000 1.100 131 F CA 2.716 60.162 58.000 -0.923 0.000 1.226 131 F CB -0.392 38.166 39.000 -0.736 0.000 0.983 131 F HN 0.563 nan 8.300 nan 0.000 0.479 132 G N 0.068 108.754 108.800 -0.190 0.000 2.450 132 G HA2 -0.239 3.706 3.960 -0.026 0.000 0.220 132 G HA3 -0.239 3.706 3.960 -0.026 0.000 0.220 132 G C 1.718 176.496 174.900 -0.204 0.000 1.130 132 G CA 0.790 45.805 45.100 -0.141 0.000 0.760 132 G HN 0.213 nan 8.290 nan 0.000 0.557 133 K N 0.766 121.041 120.400 -0.208 0.000 2.116 133 K HA 0.212 4.517 4.320 -0.026 0.000 0.203 133 K C 2.823 179.248 176.600 -0.291 0.000 1.052 133 K CA 0.989 57.170 56.287 -0.175 0.000 0.952 133 K CB -0.664 31.793 32.500 -0.071 0.000 0.729 133 K HN 0.248 nan 8.250 nan 0.000 0.446 134 A N 1.512 124.146 122.820 -0.311 0.000 1.930 134 A HA -0.109 4.196 4.320 -0.026 0.000 0.217 134 A C 2.209 179.539 177.584 -0.423 0.000 1.175 134 A CA 1.713 53.540 52.037 -0.349 0.000 0.627 134 A CB -0.760 18.180 19.000 -0.101 0.000 0.815 134 A HN 0.145 nan 8.150 nan 0.000 0.443 135 V N -2.280 117.346 119.914 -0.479 0.000 3.241 135 V HA -0.176 3.929 4.120 -0.026 0.000 0.269 135 V C 1.519 177.452 176.094 -0.270 0.000 1.151 135 V CA 1.977 64.044 62.300 -0.388 0.000 1.158 135 V CB -1.081 30.492 31.823 -0.417 0.000 0.764 135 V HN 0.649 nan 8.190 nan 0.000 0.508 136 Q N -0.184 119.442 119.800 -0.290 0.000 2.360 136 Q HA 0.203 4.528 4.340 -0.026 0.000 0.202 136 Q C 0.158 176.009 176.000 -0.248 0.000 0.915 136 Q CA 0.102 55.770 55.803 -0.225 0.000 0.943 136 Q CB 0.266 28.893 28.738 -0.184 0.000 1.064 136 Q HN 0.634 nan 8.270 nan 0.000 0.511 137 Q N 0.159 119.746 119.800 -0.355 0.000 2.274 137 Q HA 0.204 4.529 4.340 -0.026 0.000 0.260 137 Q C -1.986 173.908 176.000 -0.177 0.000 0.974 137 Q CA -2.312 53.277 55.803 -0.356 0.000 0.876 137 Q CB 1.078 29.282 28.738 -0.890 0.000 1.297 137 Q HN -0.117 nan 8.270 nan 0.000 0.446 138 P HA -0.149 nan 4.420 nan 0.000 0.218 138 P C 0.220 177.534 177.300 0.023 0.000 1.148 138 P CA 1.445 64.538 63.100 -0.011 0.000 0.822 138 P CB 0.318 32.028 31.700 0.017 0.000 0.784 139 D N -2.287 118.154 120.400 0.068 0.000 2.696 139 D HA 0.143 4.767 4.640 -0.026 0.000 0.269 139 D C 1.526 177.977 176.300 0.251 0.000 1.319 139 D CA -0.330 53.770 54.000 0.166 0.000 0.826 139 D CB -0.903 40.022 40.800 0.209 0.000 1.086 139 D HN 0.027 nan 8.370 nan 0.000 0.481 140 G N 0.409 109.253 108.800 0.074 0.000 2.422 140 G HA2 0.043 3.988 3.960 -0.026 0.000 0.218 140 G HA3 0.043 3.988 3.960 -0.026 0.000 0.218 140 G C 0.700 175.723 174.900 0.205 0.000 1.140 140 G CA 0.379 45.507 45.100 0.048 0.000 0.775 140 G HN 0.297 nan 8.290 nan 0.000 0.545 141 L N -0.058 121.287 121.223 0.202 0.000 2.354 141 L HA 0.715 5.039 4.340 -0.026 0.000 0.269 141 L C -0.617 176.300 176.870 0.078 0.000 1.005 141 L CA -1.045 53.928 54.840 0.222 0.000 0.819 141 L CB 2.388 44.459 42.059 0.021 0.000 1.311 141 L HN 0.052 nan 8.230 nan 0.000 0.423 142 A N 2.610 125.435 122.820 0.008 0.000 2.330 142 A HA 0.768 5.072 4.320 -0.026 0.000 0.313 142 A C -0.975 176.474 177.584 -0.226 0.000 1.124 142 A CA -0.463 51.357 52.037 -0.362 0.000 0.774 142 A CB 1.566 20.107 19.000 -0.766 0.000 1.198 142 A HN 0.370 nan 8.150 nan 0.000 0.465 143 V N 4.060 123.693 119.914 -0.468 0.000 2.407 143 V HA 0.313 4.418 4.120 -0.026 0.000 0.291 143 V C -0.184 175.738 176.094 -0.288 0.000 1.018 143 V CA -0.352 61.661 62.300 -0.477 0.000 0.842 143 V CB 1.429 32.584 31.823 -1.114 0.000 0.996 143 V HN 0.829 nan 8.190 nan 0.000 0.426 144 L N 4.364 125.571 121.223 -0.027 0.000 2.313 144 L HA 0.612 4.937 4.340 -0.026 0.000 0.282 144 L C 0.838 177.797 176.870 0.148 0.000 1.092 144 L CA 0.077 54.935 54.840 0.030 0.000 0.831 144 L CB 1.115 43.213 42.059 0.066 0.000 1.159 144 L HN 0.805 nan 8.230 nan 0.000 0.442 145 G N 5.961 114.876 108.800 0.192 0.000 2.422 145 G HA2 0.649 4.594 3.960 -0.026 0.000 0.317 145 G HA3 0.649 4.594 3.960 -0.026 0.000 0.317 145 G C -0.738 174.134 174.900 -0.045 0.000 1.210 145 G CA -0.376 44.875 45.100 0.251 0.000 0.930 145 G HN 0.482 nan 8.290 nan 0.000 0.468 146 I N 1.917 122.437 120.570 -0.082 0.000 2.466 146 I HA 0.364 4.519 4.170 -0.026 0.000 0.289 146 I C -0.822 175.208 176.117 -0.144 0.000 1.026 146 I CA -0.714 60.509 61.300 -0.129 0.000 1.078 146 I CB 2.099 40.092 38.000 -0.012 0.000 1.249 146 I HN 0.232 nan 8.210 nan 0.000 0.429 147 F N 5.729 125.670 119.950 -0.015 0.000 2.375 147 F HA 0.474 4.986 4.527 -0.026 0.000 0.333 147 F C -0.083 175.684 175.800 -0.055 0.000 1.104 147 F CA -0.616 57.299 58.000 -0.142 0.000 1.149 147 F CB 0.810 39.385 39.000 -0.708 0.000 1.190 147 F HN 0.154 nan 8.300 nan 0.000 0.533 148 L N 2.844 124.234 121.223 0.278 0.000 2.333 148 L HA 0.453 4.778 4.340 -0.026 0.000 0.280 148 L C -0.558 176.482 176.870 0.283 0.000 1.004 148 L CA -0.701 54.282 54.840 0.238 0.000 0.820 148 L CB 1.746 43.947 42.059 0.238 0.000 1.247 148 L HN 0.592 nan 8.230 nan 0.000 0.416 149 K N 2.099 122.641 120.400 0.236 0.000 2.259 149 K HA 0.790 5.095 4.320 -0.026 0.000 0.249 149 K C -1.121 175.543 176.600 0.108 0.000 0.942 149 K CA -0.880 55.547 56.287 0.233 0.000 0.816 149 K CB 2.067 34.725 32.500 0.263 0.000 1.155 149 K HN 0.147 nan 8.250 nan 0.000 0.428 150 V N 2.438 122.393 119.914 0.068 0.000 2.488 150 V HA 0.487 4.592 4.120 -0.026 0.000 0.277 150 V C 0.560 176.668 176.094 0.023 0.000 1.046 150 V CA 0.767 63.080 62.300 0.022 0.000 0.986 150 V CB 0.425 32.249 31.823 0.002 0.000 0.989 150 V HN 1.091 nan 8.190 nan 0.000 0.475 151 G N 3.666 112.474 108.800 0.013 0.000 3.078 151 G HA2 0.253 4.198 3.960 -0.026 0.000 0.131 151 G HA3 0.253 4.198 3.960 -0.026 0.000 0.131 151 G C -0.274 174.629 174.900 0.006 0.000 1.219 151 G CA -0.119 44.990 45.100 0.015 0.000 1.319 151 G HN 0.545 nan 8.290 nan 0.000 0.653 152 S N 0.577 116.284 115.700 0.013 0.000 2.603 152 S HA 0.614 5.069 4.470 -0.026 0.000 0.268 152 S C 0.709 175.314 174.600 0.008 0.000 1.317 152 S CA 0.193 58.399 58.200 0.010 0.000 1.012 152 S CB 1.258 64.467 63.200 0.015 0.000 0.926 152 S HN 1.132 nan 8.310 nan 0.000 0.539 153 A N 1.382 124.206 122.820 0.006 0.000 2.366 153 A HA 0.456 4.761 4.320 -0.026 0.000 0.249 153 A C 0.113 177.711 177.584 0.024 0.000 1.084 153 A CA -0.137 51.904 52.037 0.006 0.000 0.794 153 A CB 0.051 19.054 19.000 0.004 0.000 1.034 153 A HN 0.592 nan 8.150 nan 0.000 0.491 154 K N 2.205 122.626 120.400 0.035 0.000 2.389 154 K HA 0.457 4.762 4.320 -0.026 0.000 0.261 154 K C -2.300 174.348 176.600 0.081 0.000 1.014 154 K CA -2.137 54.188 56.287 0.064 0.000 0.920 154 K CB 1.210 33.763 32.500 0.088 0.000 1.149 154 K HN 0.281 nan 8.250 nan 0.000 0.444 155 P HA -0.218 nan 4.420 nan 0.000 0.214 155 P C 1.026 178.398 177.300 0.120 0.000 1.172 155 P CA 1.792 64.937 63.100 0.076 0.000 0.925 155 P CB 0.083 31.816 31.700 0.056 0.000 0.793 156 G N -0.868 108.009 108.800 0.129 0.000 2.532 156 G HA2 -0.257 3.688 3.960 -0.026 0.000 0.222 156 G HA3 -0.257 3.688 3.960 -0.026 0.000 0.222 156 G C 1.405 176.508 174.900 0.338 0.000 1.102 156 G CA 0.684 45.890 45.100 0.177 0.000 0.742 156 G HN 0.266 nan 8.290 nan 0.000 0.577 157 L N -0.587 120.808 121.223 0.286 0.000 2.416 157 L HA 0.294 4.619 4.340 -0.026 0.000 0.216 157 L C 2.578 179.609 176.870 0.269 0.000 1.098 157 L CA 1.093 56.132 54.840 0.331 0.000 0.840 157 L CB -0.098 42.098 42.059 0.228 0.000 0.981 157 L HN 0.151 nan 8.230 nan 0.000 0.462 158 Q N 0.421 120.341 119.800 0.200 0.000 2.173 158 Q HA -0.266 4.059 4.340 -0.026 0.000 0.208 158 Q C 2.052 178.157 176.000 0.175 0.000 0.989 158 Q CA 1.979 57.869 55.803 0.145 0.000 0.872 158 Q CB -0.121 28.678 28.738 0.103 0.000 0.909 158 Q HN 0.471 nan 8.270 nan 0.000 0.420 159 K N -1.036 119.532 120.400 0.279 0.000 2.103 159 K HA -0.139 4.166 4.320 -0.026 0.000 0.207 159 K C 1.976 178.761 176.600 0.308 0.000 1.048 159 K CA 1.539 58.027 56.287 0.336 0.000 0.930 159 K CB -0.175 32.646 32.500 0.535 0.000 0.716 159 K HN 0.097 nan 8.250 nan 0.000 0.444 160 V N 0.956 120.997 119.914 0.211 0.000 2.323 160 V HA -0.205 3.900 4.120 -0.026 0.000 0.244 160 V C 2.325 178.319 176.094 -0.166 0.000 1.041 160 V CA 1.347 63.590 62.300 -0.094 0.000 1.025 160 V CB -0.322 31.494 31.823 -0.013 0.000 0.656 160 V HN 0.058 nan 8.190 nan 0.000 0.451 161 V N 0.502 120.404 119.914 -0.020 0.000 2.278 161 V HA -0.342 3.763 4.120 -0.026 0.000 0.251 161 V C 2.330 178.372 176.094 -0.088 0.000 1.062 161 V CA 2.440 64.712 62.300 -0.048 0.000 1.038 161 V CB -0.826 31.001 31.823 0.007 0.000 0.646 161 V HN 0.560 nan 8.190 nan 0.000 0.447 162 D N -0.518 119.866 120.400 -0.026 0.000 2.158 162 D HA -0.148 4.477 4.640 -0.026 0.000 0.197 162 D C 1.969 178.235 176.300 -0.057 0.000 0.995 162 D CA 1.375 55.362 54.000 -0.021 0.000 0.846 162 D CB -0.321 40.501 40.800 0.037 0.000 0.941 162 D HN 0.364 nan 8.370 nan 0.000 0.456 163 V N 0.600 120.459 119.914 -0.091 0.000 3.306 163 V HA -0.030 4.075 4.120 -0.026 0.000 0.264 163 V C 2.164 178.114 176.094 -0.240 0.000 1.149 163 V CA 0.337 62.555 62.300 -0.138 0.000 1.143 163 V CB -0.210 31.532 31.823 -0.135 0.000 0.767 163 V HN 0.179 nan 8.190 nan 0.000 0.476 164 L N -0.329 120.702 121.223 -0.320 0.000 2.129 164 L HA -0.217 4.108 4.340 -0.026 0.000 0.212 164 L C 2.261 178.993 176.870 -0.231 0.000 1.087 164 L CA 1.734 56.344 54.840 -0.383 0.000 0.757 164 L CB -0.685 41.101 42.059 -0.455 0.000 0.896 164 L HN 0.353 nan 8.230 nan 0.000 0.434 165 D N -0.442 119.862 120.400 -0.160 0.000 2.182 165 D HA -0.148 4.476 4.640 -0.026 0.000 0.201 165 D C 2.247 178.491 176.300 -0.093 0.000 0.986 165 D CA 1.294 55.230 54.000 -0.106 0.000 0.847 165 D CB 0.077 40.831 40.800 -0.076 0.000 0.942 165 D HN 0.186 nan 8.370 nan 0.000 0.467 166 S N -0.197 115.441 115.700 -0.103 0.000 2.562 166 S HA 0.059 4.514 4.470 -0.026 0.000 0.221 166 S C 1.534 176.080 174.600 -0.091 0.000 0.975 166 S CA -0.069 58.082 58.200 -0.083 0.000 0.918 166 S CB 0.264 63.419 63.200 -0.076 0.000 0.772 166 S HN 0.436 nan 8.310 nan 0.000 0.531 167 I N -1.900 118.597 120.570 -0.122 0.000 3.241 167 I HA 0.465 4.619 4.170 -0.026 0.000 0.333 167 I C 0.923 176.981 176.117 -0.098 0.000 1.534 167 I CA -0.421 60.810 61.300 -0.114 0.000 0.979 167 I CB 0.345 38.255 38.000 -0.150 0.000 1.497 167 I HN -0.154 nan 8.210 nan 0.000 0.530 168 K N 1.549 121.900 120.400 -0.082 0.000 2.103 168 K HA -0.081 4.224 4.320 -0.026 0.000 0.207 168 K C 0.954 177.534 176.600 -0.034 0.000 1.048 168 K CA 1.988 58.237 56.287 -0.063 0.000 0.930 168 K CB 0.043 32.514 32.500 -0.048 0.000 0.716 168 K HN 0.732 nan 8.250 nan 0.000 0.444 169 T N -2.003 112.534 114.554 -0.027 0.000 2.949 169 T HA 0.235 4.569 4.350 -0.026 0.000 0.287 169 T C -0.627 174.067 174.700 -0.009 0.000 1.034 169 T CA -1.108 60.987 62.100 -0.008 0.000 1.018 169 T CB 1.683 70.548 68.868 -0.005 0.000 1.135 169 T HN 0.104 nan 8.240 nan 0.000 0.532 170 K N 0.054 120.456 120.400 0.004 0.000 2.472 170 K HA 0.357 4.662 4.320 -0.026 0.000 0.280 170 K C 1.307 177.890 176.600 -0.028 0.000 1.028 170 K CA 1.018 57.299 56.287 -0.009 0.000 1.045 170 K CB -0.661 31.838 32.500 0.000 0.000 0.902 170 K HN 1.172 nan 8.250 nan 0.000 0.478 171 G N 2.892 111.668 108.800 -0.039 0.000 2.194 171 G HA2 -0.194 3.751 3.960 -0.026 0.000 0.236 171 G HA3 -0.194 3.751 3.960 -0.026 0.000 0.236 171 G C -0.403 174.473 174.900 -0.041 0.000 0.987 171 G CA -0.152 44.922 45.100 -0.042 0.000 0.635 171 G HN 0.553 nan 8.290 nan 0.000 0.520 172 K N 1.371 121.746 120.400 -0.041 0.000 2.270 172 K HA 0.619 4.924 4.320 -0.026 0.000 0.276 172 K C 0.480 177.046 176.600 -0.056 0.000 1.023 172 K CA 0.539 56.798 56.287 -0.046 0.000 0.955 172 K CB 1.505 33.975 32.500 -0.049 0.000 0.975 172 K HN 0.854 nan 8.250 nan 0.000 0.471 173 S N -0.432 115.235 115.700 -0.054 0.000 2.569 173 S HA 0.855 5.309 4.470 -0.026 0.000 0.280 173 S C -1.144 173.424 174.600 -0.053 0.000 1.111 173 S CA -0.993 57.171 58.200 -0.060 0.000 0.887 173 S CB 2.180 65.349 63.200 -0.053 0.000 1.095 173 S HN 0.623 nan 8.310 nan 0.000 0.476 174 A N 1.207 123.993 122.820 -0.057 0.000 2.475 174 A HA 0.732 5.037 4.320 -0.026 0.000 0.301 174 A C -1.345 176.246 177.584 0.011 0.000 1.059 174 A CA -0.788 51.231 52.037 -0.029 0.000 0.710 174 A CB 0.985 19.957 19.000 -0.045 0.000 1.288 174 A HN 0.767 nan 8.150 nan 0.000 0.408 175 D N 0.318 120.737 120.400 0.032 0.000 2.424 175 D HA 0.418 5.043 4.640 -0.026 0.000 0.244 175 D C -1.077 175.315 176.300 0.152 0.000 1.134 175 D CA 1.245 55.275 54.000 0.049 0.000 0.881 175 D CB 0.423 41.235 40.800 0.019 0.000 1.191 175 D HN 0.312 nan 8.370 nan 0.000 0.445 176 F N 1.930 121.827 119.950 -0.089 0.000 2.946 176 F HA 0.134 4.652 4.527 -0.015 0.000 0.375 176 F C -0.356 175.398 175.800 -0.077 0.000 1.320 176 F CA -0.534 57.412 58.000 -0.090 0.000 1.181 176 F CB 0.359 39.268 39.000 -0.153 0.000 2.051 176 F HN 0.180 nan 8.300 nan 0.000 0.622 177 T N -1.028 113.380 114.554 -0.244 0.000 2.927 177 T HA 0.394 4.729 4.350 -0.026 0.000 0.281 177 T C 0.314 174.880 174.700 -0.223 0.000 0.998 177 T CA -0.288 61.696 62.100 -0.195 0.000 1.019 177 T CB 1.327 70.136 68.868 -0.098 0.000 1.061 177 T HN 0.470 nan 8.240 nan 0.000 0.518 178 N N -1.219 117.407 118.700 -0.123 0.000 2.735 178 N HA -0.182 4.542 4.740 -0.026 0.000 0.248 178 N C -1.063 174.396 175.510 -0.085 0.000 1.083 178 N CA 0.537 53.537 53.050 -0.082 0.000 0.703 178 N CB -1.890 36.552 38.487 -0.074 0.000 1.005 178 N HN 0.653 nan 8.380 nan 0.000 0.550 179 F N 1.340 121.165 119.950 -0.208 0.000 2.408 179 F HA 0.402 4.919 4.527 -0.017 0.000 0.344 179 F C 0.056 175.944 175.800 0.146 0.000 1.112 179 F CA -1.108 56.830 58.000 -0.103 0.000 1.096 179 F CB 0.924 39.828 39.000 -0.159 0.000 1.129 179 F HN -0.020 nan 8.300 nan 0.000 0.486 180 D N 8.490 128.417 120.400 -0.788 0.000 2.373 180 D HA 0.331 4.956 4.640 -0.026 0.000 0.227 180 D C -1.892 174.123 176.300 -0.475 0.000 1.091 180 D CA -2.639 51.122 54.000 -0.397 0.000 0.840 180 D CB 1.823 42.476 40.800 -0.245 0.000 1.060 180 D HN 0.248 nan 8.370 nan 0.000 0.502 181 P HA -0.082 nan 4.420 nan 0.000 0.223 181 P C 1.083 178.411 177.300 0.047 0.000 1.144 181 P CA 0.658 63.774 63.100 0.027 0.000 0.783 181 P CB 0.288 31.875 31.700 -0.188 0.000 0.771 182 R N -0.415 120.120 120.500 0.058 0.000 2.159 182 R HA -0.037 4.287 4.340 -0.026 0.000 0.237 182 R C 2.358 178.675 176.300 0.028 0.000 1.131 182 R CA 1.404 57.550 56.100 0.078 0.000 0.982 182 R CB -1.163 29.171 30.300 0.056 0.000 0.868 182 R HN 0.233 nan 8.270 nan 0.000 0.453 183 G N 0.175 108.962 108.800 -0.021 0.000 2.848 183 G HA2 -0.048 3.897 3.960 -0.026 0.000 0.208 183 G HA3 -0.048 3.897 3.960 -0.026 0.000 0.208 183 G C 1.065 176.009 174.900 0.074 0.000 1.152 183 G CA 0.095 45.203 45.100 0.013 0.000 0.789 183 G HN 0.175 nan 8.290 nan 0.000 0.531 184 L N -0.370 120.899 121.223 0.077 0.000 2.731 184 L HA 0.396 4.721 4.340 -0.026 0.000 0.240 184 L C 0.442 177.349 176.870 0.062 0.000 1.120 184 L CA -0.145 54.750 54.840 0.092 0.000 0.913 184 L CB 0.188 42.278 42.059 0.051 0.000 1.213 184 L HN 0.028 nan 8.230 nan 0.000 0.515 185 L N 1.975 123.228 121.223 0.050 0.000 2.334 185 L HA 0.386 4.711 4.340 -0.026 0.000 0.277 185 L C -1.893 174.990 176.870 0.023 0.000 1.075 185 L CA -1.876 52.983 54.840 0.032 0.000 0.804 185 L CB 0.490 42.560 42.059 0.020 0.000 1.174 185 L HN -0.152 nan 8.230 nan 0.000 0.438 186 P HA 0.027 nan 4.420 nan 0.000 0.274 186 P C 0.258 177.552 177.300 -0.010 0.000 1.256 186 P CA -0.404 62.700 63.100 0.007 0.000 0.795 186 P CB 1.021 32.721 31.700 0.000 0.000 1.038 187 E N 0.507 120.699 120.200 -0.013 0.000 2.051 187 E HA -0.118 4.216 4.350 -0.026 0.000 0.192 187 E C 0.556 177.135 176.600 -0.036 0.000 0.991 187 E CA 0.816 57.202 56.400 -0.022 0.000 0.799 187 E CB -0.107 29.581 29.700 -0.020 0.000 0.748 187 E HN 0.418 nan 8.360 nan 0.000 0.449 188 S N -0.486 115.184 115.700 -0.050 0.000 2.554 188 S HA 0.239 4.694 4.470 -0.026 0.000 0.278 188 S C 0.433 174.992 174.600 -0.069 0.000 1.242 188 S CA -0.737 57.419 58.200 -0.072 0.000 1.051 188 S CB 1.155 64.288 63.200 -0.112 0.000 0.986 188 S HN 0.345 nan 8.310 nan 0.000 0.502 189 L N 2.672 123.862 121.223 -0.055 0.000 2.818 189 L HA 0.311 4.635 4.340 -0.026 0.000 0.243 189 L C -0.220 176.679 176.870 0.049 0.000 1.185 189 L CA -0.244 54.587 54.840 -0.013 0.000 0.988 189 L CB -0.058 41.990 42.059 -0.018 0.000 1.292 189 L HN 0.579 nan 8.230 nan 0.000 0.519 190 D N 1.140 121.492 120.400 -0.079 0.000 2.455 190 D HA 0.218 4.842 4.640 -0.026 0.000 0.241 190 D C -0.396 175.846 176.300 -0.097 0.000 1.138 190 D CA 0.695 54.588 54.000 -0.178 0.000 0.877 190 D CB 0.635 41.118 40.800 -0.527 0.000 1.187 190 D HN 0.131 nan 8.370 nan 0.000 0.451 191 Y N -0.996 119.252 120.300 -0.087 0.000 2.655 191 Y HA 0.700 5.235 4.550 -0.025 0.000 0.336 191 Y C -1.424 174.454 175.900 -0.037 0.000 1.154 191 Y CA -1.404 56.647 58.100 -0.082 0.000 1.055 191 Y CB 1.240 39.694 38.460 -0.009 0.000 1.295 191 Y HN 0.225 nan 8.280 nan 0.000 0.465 192 W N 0.622 122.171 121.300 0.415 0.000 2.819 192 W HA 0.607 5.251 4.660 -0.027 0.000 0.337 192 W C -1.051 175.691 176.519 0.372 0.000 1.077 192 W CA -0.826 56.688 57.345 0.281 0.000 1.226 192 W CB 2.380 31.971 29.460 0.217 0.000 1.419 192 W HN 0.729 nan 8.180 nan 0.000 0.502 193 T N 2.522 117.417 114.554 0.568 0.000 2.933 193 T HA 0.669 5.003 4.350 -0.026 0.000 0.305 193 T C -1.777 173.173 174.700 0.417 0.000 1.092 193 T CA -0.212 62.138 62.100 0.416 0.000 1.008 193 T CB 1.472 70.530 68.868 0.318 0.000 1.102 193 T HN 0.342 nan 8.240 nan 0.000 0.469 194 Y N 1.855 122.273 120.300 0.198 0.000 2.604 194 Y HA 0.742 5.276 4.550 -0.026 0.000 0.331 194 Y C -3.345 172.675 175.900 0.199 0.000 1.158 194 Y CA -2.626 55.572 58.100 0.163 0.000 1.056 194 Y CB 0.639 39.176 38.460 0.129 0.000 1.330 194 Y HN 0.408 nan 8.280 nan 0.000 0.457 195 P HA 0.518 nan 4.420 nan 0.000 0.287 195 P C -0.316 177.062 177.300 0.129 0.000 1.294 195 P CA 0.377 63.502 63.100 0.041 0.000 0.776 195 P CB 1.597 33.359 31.700 0.103 0.000 0.889 196 G N 1.572 110.436 108.800 0.106 0.000 3.107 196 G HA2 0.692 4.637 3.960 -0.026 0.000 0.233 196 G HA3 0.692 4.637 3.960 -0.026 0.000 0.233 196 G C -0.922 174.145 174.900 0.280 0.000 1.168 196 G CA -0.413 44.871 45.100 0.307 0.000 0.801 196 G HN 0.596 nan 8.290 nan 0.000 0.605 197 S N -1.628 114.310 115.700 0.397 0.000 2.794 197 S HA 0.698 5.153 4.470 -0.026 0.000 0.299 197 S C -0.567 174.261 174.600 0.380 0.000 1.179 197 S CA -0.773 57.589 58.200 0.269 0.000 0.838 197 S CB 0.820 64.121 63.200 0.168 0.000 1.206 197 S HN 0.605 nan 8.310 nan 0.000 0.523 198 L N 1.593 122.927 121.223 0.185 0.000 2.461 198 L HA 0.254 4.579 4.340 -0.026 0.000 0.272 198 L C 1.801 178.792 176.870 0.202 0.000 1.197 198 L CA 0.166 55.116 54.840 0.184 0.000 0.836 198 L CB 0.655 42.740 42.059 0.044 0.000 1.105 198 L HN 1.098 nan 8.230 nan 0.000 0.477 199 T N -3.244 111.481 114.554 0.284 0.000 3.107 199 T HA 0.053 4.387 4.350 -0.026 0.000 0.249 199 T C 0.574 175.374 174.700 0.167 0.000 1.096 199 T CA 0.198 62.443 62.100 0.242 0.000 1.012 199 T CB -0.233 68.781 68.868 0.243 0.000 0.977 199 T HN 0.735 nan 8.240 nan 0.000 0.527 200 T N -0.892 113.630 114.554 -0.052 0.000 2.916 200 T HA 0.648 4.982 4.350 -0.026 0.000 0.292 200 T C -3.374 170.784 174.700 -0.904 0.000 1.055 200 T CA -2.464 59.286 62.100 -0.582 0.000 1.009 200 T CB 1.732 70.280 68.868 -0.533 0.000 1.118 200 T HN -0.215 nan 8.240 nan 0.000 0.497 201 P HA 0.107 nan 4.420 nan 0.000 0.264 201 P C -1.704 174.950 177.300 -1.077 0.000 1.179 201 P CA -0.929 61.100 63.100 -1.786 0.000 0.763 201 P CB 0.009 30.026 31.700 -2.805 0.000 0.806 202 P HA 0.059 nan 4.420 nan 0.000 0.256 202 P C 0.205 177.239 177.300 -0.444 0.000 1.335 202 P CA 0.175 62.816 63.100 -0.765 0.000 0.808 202 P CB -0.197 31.345 31.700 -0.263 0.000 1.305 203 L N -2.248 118.726 121.223 -0.415 0.000 3.905 203 L HA -0.215 4.110 4.340 -0.026 0.000 0.437 203 L C 0.375 177.206 176.870 -0.065 0.000 1.152 203 L CA 0.138 54.870 54.840 -0.180 0.000 0.935 203 L CB -2.146 39.822 42.059 -0.151 0.000 1.841 203 L HN 0.124 nan 8.230 nan 0.000 0.998 204 L N 0.711 121.892 121.223 -0.070 0.000 2.499 204 L HA -0.008 4.317 4.340 -0.026 0.000 0.273 204 L C 1.280 178.147 176.870 -0.004 0.000 1.195 204 L CA 0.398 55.215 54.840 -0.039 0.000 0.882 204 L CB 0.125 42.142 42.059 -0.070 0.000 1.133 204 L HN 0.184 nan 8.230 nan 0.000 0.483 205 E N 2.684 122.889 120.200 0.010 0.000 2.261 205 E HA 0.048 4.383 4.350 -0.026 0.000 0.308 205 E C 0.413 177.018 176.600 0.008 0.000 1.400 205 E CA -0.240 56.181 56.400 0.036 0.000 1.542 205 E CB 0.005 29.733 29.700 0.047 0.000 1.369 205 E HN 0.748 nan 8.360 nan 0.000 0.493 206 C N -1.649 117.640 119.300 -0.018 0.000 3.243 206 C HA 0.382 4.826 4.460 -0.026 0.000 0.286 206 C C 0.560 175.521 174.990 -0.050 0.000 1.373 206 C CA -0.664 58.323 59.018 -0.051 0.000 1.749 206 C CB -0.996 26.678 27.740 -0.110 0.000 2.313 206 C HN 0.107 nan 8.230 nan 0.000 0.644 207 V N 1.885 121.765 119.914 -0.056 0.000 2.483 207 V HA 0.471 4.576 4.120 -0.026 0.000 0.295 207 V C 0.087 176.074 176.094 -0.180 0.000 1.035 207 V CA 0.260 62.458 62.300 -0.171 0.000 0.896 207 V CB 1.697 33.310 31.823 -0.350 0.000 0.986 207 V HN 0.413 nan 8.190 nan 0.000 0.447 208 T N 4.129 118.525 114.554 -0.263 0.000 2.781 208 T HA 0.310 4.645 4.350 -0.026 0.000 0.305 208 T C -0.569 173.902 174.700 -0.382 0.000 1.001 208 T CA -0.084 61.871 62.100 -0.242 0.000 0.950 208 T CB 0.045 68.781 68.868 -0.219 0.000 0.955 208 T HN 0.567 nan 8.240 nan 0.000 0.471 209 W N 3.475 124.539 121.300 -0.393 0.000 2.272 209 W HA 0.542 5.184 4.660 -0.030 0.000 0.318 209 W C 0.066 176.442 176.519 -0.237 0.000 1.255 209 W CA -0.726 56.391 57.345 -0.380 0.000 1.200 209 W CB 0.498 29.572 29.460 -0.644 0.000 1.170 209 W HN 0.456 nan 8.180 nan 0.000 0.549 210 I N 4.644 125.243 120.570 0.049 0.000 2.448 210 I HA 0.204 4.359 4.170 -0.026 0.000 0.281 210 I C -0.877 175.309 176.117 0.115 0.000 1.027 210 I CA -0.854 60.441 61.300 -0.007 0.000 1.111 210 I CB 0.889 38.729 38.000 -0.268 0.000 1.236 210 I HN -0.083 nan 8.210 nan 0.000 0.452 211 V N 6.983 127.037 119.914 0.233 0.000 2.357 211 V HA 0.366 4.471 4.120 -0.026 0.000 0.284 211 V C 0.335 176.609 176.094 0.300 0.000 1.018 211 V CA -0.628 61.796 62.300 0.207 0.000 0.841 211 V CB 1.610 33.531 31.823 0.164 0.000 0.991 211 V HN 0.504 nan 8.190 nan 0.000 0.437 212 L N 4.316 125.609 121.223 0.117 0.000 2.455 212 L HA 0.224 4.549 4.340 -0.026 0.000 0.272 212 L C 1.670 178.609 176.870 0.116 0.000 1.174 212 L CA 0.078 54.958 54.840 0.068 0.000 0.869 212 L CB 0.562 42.624 42.059 0.006 0.000 1.130 212 L HN 0.722 nan 8.230 nan 0.000 0.474 213 K N 2.605 122.932 120.400 -0.121 0.000 2.062 213 K HA -0.085 4.219 4.320 -0.026 0.000 0.205 213 K C 0.733 177.346 176.600 0.021 0.000 1.051 213 K CA 0.888 57.048 56.287 -0.211 0.000 0.941 213 K CB 0.211 32.240 32.500 -0.786 0.000 0.719 213 K HN 0.600 nan 8.250 nan 0.000 0.440 214 E N 2.468 122.638 120.200 -0.050 0.000 2.129 214 E HA 0.112 4.447 4.350 -0.026 0.000 0.283 214 E C -2.347 174.279 176.600 0.043 0.000 1.080 214 E CA -2.534 53.861 56.400 -0.008 0.000 0.867 214 E CB 0.871 30.539 29.700 -0.053 0.000 1.056 214 E HN 0.147 nan 8.360 nan 0.000 0.404 215 P HA 0.134 nan 4.420 nan 0.000 0.274 215 P C -0.361 176.979 177.300 0.067 0.000 1.237 215 P CA -0.173 62.957 63.100 0.049 0.000 0.793 215 P CB 0.546 32.246 31.700 0.001 0.000 0.977 216 I N -1.754 118.866 120.570 0.084 0.000 2.460 216 I HA 0.598 4.753 4.170 -0.026 0.000 0.298 216 I C 0.095 176.271 176.117 0.099 0.000 0.989 216 I CA -0.823 60.529 61.300 0.087 0.000 1.173 216 I CB 1.837 39.895 38.000 0.097 0.000 1.338 216 I HN 0.240 nan 8.210 nan 0.000 0.456 217 S N 5.645 121.393 115.700 0.081 0.000 2.525 217 S HA 0.839 5.294 4.470 -0.026 0.000 0.290 217 S C -0.263 174.366 174.600 0.049 0.000 1.152 217 S CA -0.403 57.839 58.200 0.071 0.000 1.072 217 S CB 1.679 64.915 63.200 0.060 0.000 1.027 217 S HN 1.170 nan 8.310 nan 0.000 0.500 218 V N 0.157 120.085 119.914 0.023 0.000 3.078 218 V HA 0.891 4.995 4.120 -0.026 0.000 0.311 218 V C -0.008 176.060 176.094 -0.043 0.000 1.138 218 V CA -0.613 61.675 62.300 -0.020 0.000 1.007 218 V CB 1.297 33.072 31.823 -0.080 0.000 1.045 218 V HN 1.219 nan 8.190 nan 0.000 0.432 219 S N 1.264 116.929 115.700 -0.058 0.000 2.632 219 S HA 0.338 4.793 4.470 -0.026 0.000 0.267 219 S C 1.315 175.860 174.600 -0.093 0.000 1.276 219 S CA 0.438 58.605 58.200 -0.056 0.000 0.998 219 S CB 1.229 64.402 63.200 -0.044 0.000 0.953 219 S HN 1.349 nan 8.310 nan 0.000 0.547 220 S N 1.170 116.830 115.700 -0.067 0.000 2.365 220 S HA -0.175 4.280 4.470 -0.026 0.000 0.225 220 S C 1.890 176.432 174.600 -0.097 0.000 1.039 220 S CA 1.868 60.025 58.200 -0.071 0.000 1.033 220 S CB -0.826 62.349 63.200 -0.042 0.000 0.887 220 S HN 0.847 nan 8.310 nan 0.000 0.447 221 E N 1.293 121.443 120.200 -0.084 0.000 2.106 221 E HA -0.151 4.183 4.350 -0.026 0.000 0.192 221 E C 2.058 178.577 176.600 -0.133 0.000 0.984 221 E CA 1.023 57.372 56.400 -0.086 0.000 0.806 221 E CB -0.923 28.743 29.700 -0.057 0.000 0.750 221 E HN 0.669 nan 8.360 nan 0.000 0.458 222 Q N 0.615 120.318 119.800 -0.161 0.000 2.050 222 Q HA -0.066 4.259 4.340 -0.026 0.000 0.202 222 Q C 2.433 178.149 176.000 -0.475 0.000 0.980 222 Q CA 1.583 57.241 55.803 -0.242 0.000 0.840 222 Q CB -0.132 28.476 28.738 -0.216 0.000 0.898 222 Q HN 0.144 nan 8.270 nan 0.000 0.424 223 V N 1.308 120.929 119.914 -0.489 0.000 2.407 223 V HA -0.251 3.854 4.120 -0.026 0.000 0.248 223 V C 2.182 178.035 176.094 -0.403 0.000 1.055 223 V CA 1.437 63.367 62.300 -0.616 0.000 1.049 223 V CB -0.474 31.140 31.823 -0.348 0.000 0.662 223 V HN 0.362 nan 8.190 nan 0.000 0.455 224 L N -0.548 120.541 121.223 -0.223 0.000 2.131 224 L HA -0.191 4.134 4.340 -0.026 0.000 0.210 224 L C 2.558 179.365 176.870 -0.106 0.000 1.092 224 L CA 1.574 56.342 54.840 -0.120 0.000 0.759 224 L CB -0.599 41.414 42.059 -0.077 0.000 0.903 224 L HN 0.318 nan 8.230 nan 0.000 0.435 225 K N -0.651 119.675 120.400 -0.125 0.000 2.155 225 K HA -0.104 4.201 4.320 -0.026 0.000 0.203 225 K C 2.073 178.647 176.600 -0.043 0.000 1.052 225 K CA 0.956 57.198 56.287 -0.075 0.000 0.948 225 K CB -0.096 32.360 32.500 -0.073 0.000 0.728 225 K HN 0.114 nan 8.250 nan 0.000 0.448 226 F N 1.672 121.349 119.950 -0.455 0.000 2.134 226 F HA -0.106 4.413 4.527 -0.013 0.000 0.299 226 F C 1.991 177.528 175.800 -0.438 0.000 1.097 226 F CA 1.103 58.644 58.000 -0.765 0.000 1.264 226 F CB -0.729 37.344 39.000 -1.544 0.000 1.001 226 F HN -0.049 nan 8.300 nan 0.000 0.479 227 R N 0.134 120.631 120.500 -0.005 0.000 2.357 227 R HA -0.085 4.240 4.340 -0.026 0.000 0.202 227 R C 1.599 177.959 176.300 0.101 0.000 1.047 227 R CA 0.538 56.752 56.100 0.189 0.000 1.034 227 R CB -0.248 30.148 30.300 0.159 0.000 0.875 227 R HN 0.277 nan 8.270 nan 0.000 0.473 228 K N -0.214 120.205 120.400 0.031 0.000 2.361 228 K HA 0.078 4.382 4.320 -0.026 0.000 0.194 228 K C 0.023 176.618 176.600 -0.007 0.000 1.032 228 K CA -0.099 56.189 56.287 0.001 0.000 1.048 228 K CB 0.354 32.838 32.500 -0.028 0.000 0.842 228 K HN -0.078 nan 8.250 nan 0.000 0.526 229 L N 1.464 122.692 121.223 0.008 0.000 2.464 229 L HA 0.082 4.406 4.340 -0.026 0.000 0.264 229 L C -0.188 176.665 176.870 -0.028 0.000 1.199 229 L CA 0.522 55.363 54.840 0.001 0.000 0.818 229 L CB 0.461 42.562 42.059 0.069 0.000 1.102 229 L HN 0.104 nan 8.230 nan 0.000 0.473 230 N N 0.842 119.523 118.700 -0.032 0.000 2.269 230 N HA 0.292 5.016 4.740 -0.026 0.000 0.304 230 N C 0.040 175.557 175.510 0.012 0.000 1.072 230 N CA -0.623 52.405 53.050 -0.037 0.000 0.802 230 N CB 1.426 39.921 38.487 0.014 0.000 1.348 230 N HN 0.312 nan 8.380 nan 0.000 0.484 231 F N 0.480 120.472 119.950 0.070 0.000 2.206 231 F HA -0.043 4.445 4.527 -0.064 0.000 0.298 231 F C 1.627 177.434 175.800 0.011 0.000 1.090 231 F CA 0.303 58.333 58.000 0.049 0.000 1.323 231 F CB -0.304 38.732 39.000 0.060 0.000 1.028 231 F HN 0.519 nan 8.300 nan 0.000 0.492 232 N N 0.923 119.742 118.700 0.199 0.000 2.482 232 N HA 0.140 4.865 4.740 -0.026 0.000 0.260 232 N C 0.399 175.939 175.510 0.050 0.000 1.236 232 N CA 0.332 53.442 53.050 0.100 0.000 0.938 232 N CB 1.038 39.577 38.487 0.087 0.000 1.128 232 N HN 0.114 nan 8.380 nan 0.000 0.448 233 G N -0.084 108.730 108.800 0.022 0.000 2.537 233 G HA2 0.097 4.042 3.960 -0.026 0.000 0.273 233 G HA3 0.097 4.042 3.960 -0.026 0.000 0.273 233 G C -0.350 174.552 174.900 0.003 0.000 1.189 233 G CA -0.579 44.522 45.100 0.002 0.000 0.881 233 G HN 0.801 nan 8.290 nan 0.000 0.535 234 E N -0.516 119.681 120.200 -0.005 0.000 2.414 234 E HA 0.349 4.683 4.350 -0.026 0.000 0.263 234 E C 1.268 177.865 176.600 -0.004 0.000 1.000 234 E CA 0.750 57.146 56.400 -0.005 0.000 0.914 234 E CB 0.055 29.749 29.700 -0.011 0.000 0.948 234 E HN 1.102 nan 8.360 nan 0.000 0.444 235 G N 3.359 112.158 108.800 -0.001 0.000 2.143 235 G HA2 -0.273 3.672 3.960 -0.026 0.000 0.249 235 G HA3 -0.273 3.672 3.960 -0.026 0.000 0.249 235 G C -0.114 174.788 174.900 0.003 0.000 0.981 235 G CA 0.405 45.505 45.100 -0.000 0.000 0.665 235 G HN 0.589 nan 8.290 nan 0.000 0.528 236 E N 0.634 120.839 120.200 0.008 0.000 2.249 236 E HA 0.497 4.832 4.350 -0.026 0.000 0.263 236 E C -2.285 174.327 176.600 0.020 0.000 0.950 236 E CA -2.116 54.291 56.400 0.013 0.000 0.827 236 E CB 1.418 31.126 29.700 0.014 0.000 1.220 236 E HN 0.109 nan 8.360 nan 0.000 0.411 237 P HA -0.061 nan 4.420 nan 0.000 0.266 237 P C -0.693 176.634 177.300 0.044 0.000 1.195 237 P CA 0.358 63.477 63.100 0.031 0.000 0.768 237 P CB 0.460 32.180 31.700 0.033 0.000 0.838 238 E N 1.642 121.868 120.200 0.044 0.000 2.316 238 E HA 0.067 4.402 4.350 -0.026 0.000 0.275 238 E C -0.328 176.317 176.600 0.076 0.000 1.029 238 E CA -0.182 56.249 56.400 0.052 0.000 0.871 238 E CB 0.422 30.144 29.700 0.037 0.000 1.022 238 E HN 0.412 nan 8.360 nan 0.000 0.418 239 E N 5.886 126.147 120.200 0.102 0.000 2.316 239 E HA 0.174 4.508 4.350 -0.026 0.000 0.254 239 E C -0.930 175.731 176.600 0.102 0.000 0.902 239 E CA -0.567 55.926 56.400 0.156 0.000 0.801 239 E CB 0.760 30.611 29.700 0.253 0.000 1.270 239 E HN 0.537 nan 8.360 nan 0.000 0.414 240 L N 4.094 125.346 121.223 0.049 0.000 2.525 240 L HA 0.091 4.416 4.340 -0.026 0.000 0.278 240 L C 0.972 177.668 176.870 -0.289 0.000 1.218 240 L CA 0.469 55.284 54.840 -0.042 0.000 0.878 240 L CB 0.396 42.471 42.059 0.028 0.000 1.127 240 L HN 0.623 nan 8.230 nan 0.000 0.492 241 M N 6.015 125.347 119.600 -0.447 0.000 2.557 241 M HA 0.300 4.764 4.480 -0.026 0.000 0.328 241 M C -0.772 175.304 176.300 -0.373 0.000 1.423 241 M CA -0.345 54.314 55.300 -1.069 0.000 1.418 241 M CB -0.147 32.092 32.600 -0.602 0.000 1.381 241 M HN 0.445 nan 8.290 nan 0.000 0.467 242 V N 0.923 120.624 119.914 -0.355 0.000 3.040 242 V HA 0.565 4.670 4.120 -0.026 0.000 0.312 242 V C -0.311 175.764 176.094 -0.032 0.000 1.115 242 V CA -0.961 61.318 62.300 -0.034 0.000 0.998 242 V CB 1.880 33.794 31.823 0.151 0.000 1.042 242 V HN 0.740 nan 8.190 nan 0.000 0.433 243 D N 2.541 122.925 120.400 -0.027 0.000 2.735 243 D HA -0.159 4.466 4.640 -0.026 0.000 0.235 243 D C 0.187 176.231 176.300 -0.426 0.000 1.175 243 D CA 1.331 55.306 54.000 -0.041 0.000 0.683 243 D CB -0.830 39.939 40.800 -0.051 0.000 1.008 243 D HN 1.049 nan 8.370 nan 0.000 0.416 244 N N 0.343 118.723 118.700 -0.534 0.000 2.758 244 N HA 0.054 4.779 4.740 -0.026 0.000 0.293 244 N C -0.176 174.990 175.510 -0.574 0.000 1.273 244 N CA -0.631 51.685 53.050 -1.224 0.000 1.022 244 N CB -0.341 37.740 38.487 -0.677 0.000 1.334 244 N HN 0.452 nan 8.380 nan 0.000 0.519 245 W N -0.360 120.760 121.300 -0.301 0.000 2.702 245 W HA 0.540 5.184 4.660 -0.026 0.000 0.331 245 W C -0.647 175.985 176.519 0.188 0.000 1.049 245 W CA -1.077 56.297 57.345 0.049 0.000 1.230 245 W CB 0.745 30.228 29.460 0.039 0.000 1.408 245 W HN -0.125 nan 8.180 nan 0.000 0.492 246 R N 4.331 125.072 120.500 0.402 0.000 2.349 246 R HA 0.415 4.740 4.340 -0.026 0.000 0.299 246 R C -2.114 174.346 176.300 0.267 0.000 1.027 246 R CA -1.423 54.789 56.100 0.188 0.000 0.958 246 R CB 1.339 31.732 30.300 0.156 0.000 1.047 246 R HN 0.164 nan 8.270 nan 0.000 0.468 247 P HA 0.080 nan 4.420 nan 0.000 0.274 247 P C -1.014 176.321 177.300 0.059 0.000 1.246 247 P CA -0.361 62.876 63.100 0.227 0.000 0.795 247 P CB 0.627 32.412 31.700 0.141 0.000 1.006 248 A N 2.018 124.858 122.820 0.032 0.000 2.540 248 A HA 0.111 4.416 4.320 -0.026 0.000 0.239 248 A C 0.427 177.981 177.584 -0.049 0.000 1.061 248 A CA 0.255 52.266 52.037 -0.044 0.000 0.758 248 A CB -0.470 18.500 19.000 -0.049 0.000 0.991 248 A HN 0.429 nan 8.150 nan 0.000 0.502 249 Q N 0.993 120.754 119.800 -0.065 0.000 2.248 249 Q HA 0.461 4.786 4.340 -0.026 0.000 0.263 249 Q C -2.519 173.449 176.000 -0.054 0.000 1.007 249 Q CA -2.126 53.648 55.803 -0.049 0.000 0.877 249 Q CB 0.349 29.070 28.738 -0.027 0.000 1.315 249 Q HN 0.477 nan 8.270 nan 0.000 0.454 250 P HA -0.055 nan 4.420 nan 0.000 0.264 250 P C 0.496 177.772 177.300 -0.040 0.000 1.183 250 P CA -0.023 63.053 63.100 -0.040 0.000 0.763 250 P CB 0.478 32.160 31.700 -0.029 0.000 0.807 251 L N 3.772 124.962 121.223 -0.055 0.000 2.109 251 L HA -0.006 4.319 4.340 -0.026 0.000 0.207 251 L C 0.497 177.357 176.870 -0.016 0.000 1.086 251 L CA 1.286 56.090 54.840 -0.060 0.000 0.760 251 L CB -0.875 41.132 42.059 -0.086 0.000 0.910 251 L HN 0.367 nan 8.230 nan 0.000 0.437 252 K N 1.246 121.637 120.400 -0.014 0.000 3.419 252 K HA -0.319 3.986 4.320 -0.026 0.000 0.272 252 K C 0.419 177.025 176.600 0.010 0.000 0.973 252 K CA 0.737 57.024 56.287 0.001 0.000 0.749 252 K CB -2.160 30.346 32.500 0.011 0.000 1.403 252 K HN 0.697 nan 8.250 nan 0.000 0.456 253 N N -0.428 118.274 118.700 0.004 0.000 2.778 253 N HA -0.232 4.492 4.740 -0.026 0.000 0.249 253 N C -0.335 175.190 175.510 0.025 0.000 1.069 253 N CA 1.107 54.164 53.050 0.011 0.000 0.831 253 N CB -0.095 38.401 38.487 0.015 0.000 1.142 253 N HN 0.446 nan 8.380 nan 0.000 0.573 254 R N 0.949 121.468 120.500 0.032 0.000 2.615 254 R HA 0.138 4.463 4.340 -0.026 0.000 0.270 254 R C 0.365 176.693 176.300 0.047 0.000 1.081 254 R CA 0.065 56.202 56.100 0.063 0.000 1.154 254 R CB 0.729 31.091 30.300 0.105 0.000 1.063 254 R HN 0.286 nan 8.270 nan 0.000 0.519 255 Q N 2.166 122.006 119.800 0.068 0.000 2.312 255 Q HA 0.383 4.708 4.340 -0.026 0.000 0.263 255 Q C -1.159 174.894 176.000 0.088 0.000 0.995 255 Q CA -0.544 55.291 55.803 0.054 0.000 0.853 255 Q CB 1.297 30.064 28.738 0.047 0.000 1.300 255 Q HN 0.519 nan 8.270 nan 0.000 0.448 256 I N 3.699 124.302 120.570 0.054 0.000 2.331 256 I HA 0.340 4.495 4.170 -0.026 0.000 0.292 256 I C -0.102 176.087 176.117 0.120 0.000 0.998 256 I CA -0.617 60.742 61.300 0.099 0.000 1.267 256 I CB 1.192 39.183 38.000 -0.014 0.000 1.386 256 I HN 0.569 nan 8.210 nan 0.000 0.476 257 K N 4.935 125.435 120.400 0.166 0.000 2.156 257 K HA 0.827 5.132 4.320 -0.026 0.000 0.250 257 K C -0.777 175.887 176.600 0.107 0.000 0.955 257 K CA -0.800 55.539 56.287 0.086 0.000 0.855 257 K CB 2.394 34.920 32.500 0.043 0.000 1.101 257 K HN 0.644 nan 8.250 nan 0.000 0.434 258 A N 0.504 123.285 122.820 -0.064 0.000 2.350 258 A HA 0.315 4.620 4.320 -0.026 0.000 0.324 258 A C 0.519 177.825 177.584 -0.464 0.000 1.118 258 A CA -0.618 51.245 52.037 -0.291 0.000 0.783 258 A CB 1.193 19.900 19.000 -0.489 0.000 1.236 258 A HN 0.744 nan 8.150 nan 0.000 0.457 259 S N 0.600 115.955 115.700 -0.575 0.000 2.575 259 S HA 0.378 4.832 4.470 -0.026 0.000 0.215 259 S C 0.190 174.740 174.600 -0.082 0.000 0.966 259 S CA 0.369 58.239 58.200 -0.549 0.000 0.911 259 S CB -0.807 61.723 63.200 -1.116 0.000 0.780 259 S HN 1.252 nan 8.310 nan 0.000 0.514 260 F N 0.000 119.902 119.950 -0.081 0.000 2.286 260 F HA 0.000 4.511 4.527 -0.026 0.000 0.279 260 F CA 0.000 58.063 58.000 0.105 0.000 1.383 260 F CB 0.000 38.932 39.000 -0.114 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574